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+ 161:sc= 0 (180deg=-0.0371) USER MOD Single : A 4 TYR OH : rot -133:sc= -2.57! USER MOD Single : A 9 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.085) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.45 K(o=-2.5,f=-1.8) USER MOD Single : A 13 ASN : amide:sc= -0.0355 K(o=-0.036,f=-1.6) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0192 (180deg=-0.181) USER MOD Single : A 23 HIS : no HD1:sc= -1.82 K(o=-1.8,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.308 -4.995 -4.669 1.00 1.00 N ATOM 2 CA ASP A 1 -7.172 -4.600 -3.794 1.00 1.00 C ATOM 3 C ASP A 1 -7.657 -3.780 -2.599 1.00 1.00 C ATOM 4 O ASP A 1 -7.569 -2.553 -2.605 1.00 1.00 O ATOM 5 CB ASP A 1 -6.178 -3.787 -4.625 1.00 1.00 C ATOM 6 CG ASP A 1 -5.046 -4.637 -5.169 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.320 -5.250 -4.358 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.887 -4.690 -6.406 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.948 -5.257 -5.609 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.803 -5.807 -4.249 1.00 1.00 H new ATOM 0 H3 ASP A 1 -8.969 -4.197 -4.762 1.00 1.00 H new ATOM 0 HA ASP A 1 -6.690 -5.496 -3.403 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -6.704 -3.314 -5.454 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.765 -2.987 -4.011 1.00 1.00 H new ATOM 15 N PRO A 2 -8.174 -4.451 -1.557 1.00 1.00 N ATOM 16 CA PRO A 2 -8.671 -3.776 -0.355 1.00 1.00 C ATOM 17 C PRO A 2 -7.545 -3.173 0.475 1.00 1.00 C ATOM 18 O PRO A 2 -7.667 -2.062 0.985 1.00 1.00 O ATOM 19 CB PRO A 2 -9.373 -4.894 0.420 1.00 1.00 C ATOM 20 CG PRO A 2 -8.699 -6.144 -0.030 1.00 1.00 C ATOM 21 CD PRO A 2 -8.315 -5.916 -1.468 1.00 1.00 C ATOM 0 HA PRO A 2 -9.324 -2.938 -0.598 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.272 -4.754 1.496 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.440 -4.918 0.201 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.820 -6.354 0.580 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.365 -7.002 0.064 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.385 -6.425 -1.721 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.078 -6.288 -2.151 1.00 1.00 H new ATOM 29 N CYS A 3 -6.444 -3.909 0.600 1.00 1.00 N ATOM 30 CA CYS A 3 -5.286 -3.442 1.362 1.00 1.00 C ATOM 31 C CYS A 3 -4.938 -2.009 0.983 1.00 1.00 C ATOM 32 O CYS A 3 -5.049 -1.082 1.796 1.00 1.00 O ATOM 33 CB CYS A 3 -4.086 -4.351 1.093 1.00 1.00 C ATOM 34 SG CYS A 3 -2.588 -3.916 2.033 1.00 1.00 S ATOM 0 H CYS A 3 -6.328 -4.833 0.183 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.535 -3.473 2.423 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.363 -5.378 1.330 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.854 -4.321 0.028 1.00 1.00 H new ATOM 39 N TYR A 4 -4.530 -1.828 -0.266 1.00 1.00 N ATOM 40 CA TYR A 4 -4.184 -0.512 -0.762 1.00 1.00 C ATOM 41 C TYR A 4 -5.305 0.463 -0.472 1.00 1.00 C ATOM 42 O TYR A 4 -5.103 1.471 0.191 1.00 1.00 O ATOM 43 CB TYR A 4 -3.924 -0.555 -2.259 1.00 1.00 C ATOM 44 CG TYR A 4 -3.206 0.674 -2.759 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.977 1.042 -2.224 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.758 1.477 -3.748 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.317 2.172 -2.663 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.104 2.611 -4.190 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.885 2.953 -3.645 1.00 1.00 C ATOM 50 OH TYR A 4 -1.235 4.083 -4.086 1.00 1.00 O ATOM 0 H TYR A 4 -4.432 -2.578 -0.950 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.276 -0.183 -0.256 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.332 -1.439 -2.496 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.873 -0.657 -2.786 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.531 0.433 -1.451 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.712 1.211 -4.178 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.361 2.442 -2.239 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.546 3.227 -4.959 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.867 4.831 -4.121 1.00 1.00 H new ATOM 60 N GLU A 5 -6.495 0.141 -0.969 1.00 1.00 N ATOM 61 CA GLU A 5 -7.670 0.985 -0.759 1.00 1.00 C ATOM 62 C GLU A 5 -7.744 1.461 0.688 1.00 1.00 C ATOM 63 O GLU A 5 -8.005 2.637 0.956 1.00 1.00 O ATOM 64 CB GLU A 5 -8.944 0.223 -1.125 1.00 1.00 C ATOM 65 CG GLU A 5 -10.114 1.128 -1.478 1.00 1.00 C ATOM 66 CD GLU A 5 -11.444 0.403 -1.431 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.790 -0.135 -0.358 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.142 0.374 -2.467 1.00 1.00 O ATOM 0 H GLU A 5 -6.673 -0.698 -1.520 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.581 1.858 -1.406 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.735 -0.433 -1.970 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.229 -0.415 -0.289 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.139 1.971 -0.787 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.963 1.539 -2.476 1.00 1.00 H new ATOM 75 N VAL A 6 -7.493 0.546 1.618 1.00 1.00 N ATOM 76 CA VAL A 6 -7.512 0.879 3.035 1.00 1.00 C ATOM 77 C VAL A 6 -6.468 1.943 3.330 1.00 1.00 C ATOM 78 O VAL A 6 -6.732 2.910 4.041 1.00 1.00 O ATOM 79 CB VAL A 6 -7.251 -0.357 3.920 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.339 0.006 5.396 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.229 -1.473 3.581 1.00 1.00 C ATOM 0 H VAL A 6 -7.275 -0.430 1.415 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.507 1.257 3.270 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.241 -0.713 3.719 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.151 -0.881 6.001 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.595 0.768 5.628 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.334 0.392 5.617 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.030 -2.337 4.215 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.249 -1.127 3.749 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.110 -1.756 2.535 1.00 1.00 H new ATOM 91 N CYS A 7 -5.284 1.765 2.760 1.00 1.00 N ATOM 92 CA CYS A 7 -4.203 2.728 2.944 1.00 1.00 C ATOM 93 C CYS A 7 -4.574 4.056 2.299 1.00 1.00 C ATOM 94 O CYS A 7 -4.461 5.115 2.909 1.00 1.00 O ATOM 95 CB CYS A 7 -2.913 2.203 2.316 1.00 1.00 C ATOM 96 SG CYS A 7 -1.395 2.722 3.177 1.00 1.00 S ATOM 0 H CYS A 7 -5.047 0.968 2.169 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.047 2.874 4.013 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.950 1.114 2.295 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.863 2.541 1.281 1.00 1.00 H new ATOM 101 N LEU A 8 -5.016 3.978 1.053 1.00 1.00 N ATOM 102 CA LEU A 8 -5.415 5.151 0.291 1.00 1.00 C ATOM 103 C LEU A 8 -6.408 6.005 1.074 1.00 1.00 C ATOM 104 O LEU A 8 -6.347 7.235 1.035 1.00 1.00 O ATOM 105 CB LEU A 8 -6.027 4.720 -1.043 1.00 1.00 C ATOM 106 CG LEU A 8 -5.054 4.700 -2.223 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.735 4.151 -3.467 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.501 6.094 -2.486 1.00 1.00 C ATOM 0 H LEU A 8 -5.108 3.100 0.542 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.527 5.755 0.103 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.453 3.723 -0.925 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.851 5.392 -1.282 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.221 4.044 -1.970 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.027 4.144 -4.296 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.079 3.135 -3.275 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.588 4.780 -3.723 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.811 6.059 -3.329 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.322 6.773 -2.717 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.974 6.449 -1.600 1.00 1.00 H new ATOM 120 N GLN A 9 -7.331 5.353 1.779 1.00 1.00 N ATOM 121 CA GLN A 9 -8.325 6.074 2.556 1.00 1.00 C ATOM 122 C GLN A 9 -7.797 6.438 3.942 1.00 1.00 C ATOM 123 O GLN A 9 -7.770 7.611 4.313 1.00 1.00 O ATOM 124 CB GLN A 9 -9.623 5.264 2.668 1.00 1.00 C ATOM 125 CG GLN A 9 -9.462 3.914 3.347 1.00 1.00 C ATOM 126 CD GLN A 9 -10.661 3.010 3.138 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.269 2.534 4.095 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.006 2.770 1.877 1.00 1.00 N ATOM 0 H GLN A 9 -7.408 4.337 1.825 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.542 7.003 2.029 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.357 5.850 3.221 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.028 5.108 1.668 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.569 3.422 2.962 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.307 4.065 4.415 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.472 3.187 1.114 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.804 2.169 1.672 1.00 1.00 H new ATOM 137 N GLN A 10 -7.379 5.433 4.701 1.00 1.00 N ATOM 138 CA GLN A 10 -6.850 5.655 6.046 1.00 1.00 C ATOM 139 C GLN A 10 -5.472 6.303 6.030 1.00 1.00 C ATOM 140 O GLN A 10 -4.879 6.548 7.080 1.00 1.00 O ATOM 141 CB GLN A 10 -6.807 4.342 6.830 1.00 1.00 C ATOM 142 CG GLN A 10 -8.149 3.943 7.424 1.00 1.00 C ATOM 143 CD GLN A 10 -8.009 3.237 8.757 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.606 3.839 9.753 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.342 1.951 8.785 1.00 1.00 N ATOM 0 H GLN A 10 -7.395 4.455 4.411 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.528 6.349 6.542 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.460 3.546 6.171 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.076 4.432 7.633 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.765 4.833 7.551 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.672 3.291 6.725 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.671 1.491 7.936 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.268 1.424 9.655 1.00 1.00 H new ATOM 154 N HIS A 11 -4.963 6.556 4.841 1.00 1.00 N ATOM 155 CA HIS A 11 -3.649 7.149 4.677 1.00 1.00 C ATOM 156 C HIS A 11 -3.450 7.654 3.250 1.00 1.00 C ATOM 157 O HIS A 11 -4.388 7.684 2.455 1.00 1.00 O ATOM 158 CB HIS A 11 -2.586 6.107 5.003 1.00 1.00 C ATOM 159 CG HIS A 11 -2.274 5.998 6.462 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.523 6.931 7.148 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.621 5.056 7.366 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.420 6.562 8.414 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.078 5.429 8.573 1.00 1.00 N ATOM 0 H HIS A 11 -5.445 6.358 3.964 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.562 7.998 5.355 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.920 5.135 4.639 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.672 6.353 4.463 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.215 4.174 7.176 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -0.888 7.097 9.187 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -2.169 4.914 9.449 1.00 1.00 H new ATOM 172 N GLY A 12 -2.216 8.034 2.931 1.00 1.00 N ATOM 173 CA GLY A 12 -1.901 8.518 1.601 1.00 1.00 C ATOM 174 C GLY A 12 -0.576 7.971 1.102 1.00 1.00 C ATOM 175 O GLY A 12 0.380 8.722 0.907 1.00 1.00 O ATOM 0 H GLY A 12 -1.425 8.014 3.575 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.695 8.231 0.912 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.865 9.607 1.610 1.00 1.00 H new ATOM 179 N ASN A 13 -0.519 6.656 0.906 1.00 1.00 N ATOM 180 CA ASN A 13 0.701 6.001 0.444 1.00 1.00 C ATOM 181 C ASN A 13 0.532 5.428 -0.958 1.00 1.00 C ATOM 182 O ASN A 13 -0.558 5.456 -1.529 1.00 1.00 O ATOM 183 CB ASN A 13 1.086 4.877 1.403 1.00 1.00 C ATOM 184 CG ASN A 13 1.813 5.384 2.632 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.959 6.590 2.828 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.272 4.462 3.470 1.00 1.00 N ATOM 0 H ASN A 13 -1.304 6.023 1.060 1.00 1.00 H new ATOM 0 HA ASN A 13 1.489 6.754 0.416 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.187 4.343 1.711 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.719 4.160 0.881 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.768 4.743 4.316 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.128 3.473 3.268 1.00 1.00 H new ATOM 193 N VAL A 14 1.626 4.901 -1.500 1.00 1.00 N ATOM 194 CA VAL A 14 1.615 4.308 -2.827 1.00 1.00 C ATOM 195 C VAL A 14 2.589 3.133 -2.902 1.00 1.00 C ATOM 196 O VAL A 14 2.224 2.006 -2.576 1.00 1.00 O ATOM 197 CB VAL A 14 1.947 5.351 -3.908 1.00 1.00 C ATOM 198 CG1 VAL A 14 2.098 4.698 -5.276 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.882 6.438 -3.945 1.00 1.00 C ATOM 0 H VAL A 14 2.534 4.874 -1.036 1.00 1.00 H new ATOM 0 HA VAL A 14 0.608 3.937 -3.016 1.00 1.00 H new ATOM 0 HB VAL A 14 2.902 5.810 -3.651 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.332 5.460 -6.019 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.903 3.964 -5.242 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.166 4.201 -5.547 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.133 7.167 -4.715 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.086 5.991 -4.170 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.836 6.935 -2.976 1.00 1.00 H new ATOM 209 N LYS A 15 3.824 3.391 -3.325 1.00 1.00 N ATOM 210 CA LYS A 15 4.825 2.339 -3.427 1.00 1.00 C ATOM 211 C LYS A 15 5.139 1.754 -2.056 1.00 1.00 C ATOM 212 O LYS A 15 5.464 0.573 -1.931 1.00 1.00 O ATOM 213 CB LYS A 15 6.105 2.879 -4.070 1.00 1.00 C ATOM 214 CG LYS A 15 5.947 3.218 -5.544 1.00 1.00 C ATOM 215 CD LYS A 15 5.896 4.721 -5.768 1.00 1.00 C ATOM 216 CE LYS A 15 5.833 5.063 -7.248 1.00 1.00 C ATOM 217 NZ LYS A 15 6.725 6.204 -7.592 1.00 1.00 N ATOM 0 H LYS A 15 4.152 4.316 -3.601 1.00 1.00 H new ATOM 0 HA LYS A 15 4.419 1.547 -4.057 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.424 3.772 -3.532 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.898 2.140 -3.958 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.778 2.793 -6.107 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.035 2.761 -5.928 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.025 5.136 -5.260 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.776 5.186 -5.323 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.118 4.190 -7.835 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.807 5.309 -7.520 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.653 6.406 -8.610 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.438 7.045 -7.051 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.708 5.960 -7.356 1.00 1.00 H new ATOM 231 N GLU A 16 5.036 2.589 -1.027 1.00 1.00 N ATOM 232 CA GLU A 16 5.307 2.152 0.337 1.00 1.00 C ATOM 233 C GLU A 16 4.282 1.118 0.790 1.00 1.00 C ATOM 234 O GLU A 16 4.636 -0.008 1.146 1.00 1.00 O ATOM 235 CB GLU A 16 5.299 3.350 1.289 1.00 1.00 C ATOM 236 CG GLU A 16 6.127 4.527 0.796 1.00 1.00 C ATOM 237 CD GLU A 16 7.551 4.135 0.455 1.00 1.00 C ATOM 238 OE1 GLU A 16 8.386 4.063 1.382 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.833 3.901 -0.740 1.00 1.00 O ATOM 0 H GLU A 16 4.768 3.569 -1.112 1.00 1.00 H new ATOM 0 HA GLU A 16 6.294 1.690 0.356 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.270 3.678 1.438 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.677 3.033 2.261 1.00 1.00 H new ATOM 0 HG2 GLU A 16 5.651 4.957 -0.085 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.141 5.303 1.562 1.00 1.00 H new ATOM 246 N CYS A 17 3.010 1.502 0.776 1.00 1.00 N ATOM 247 CA CYS A 17 1.942 0.604 1.186 1.00 1.00 C ATOM 248 C CYS A 17 1.757 -0.519 0.179 1.00 1.00 C ATOM 249 O CYS A 17 1.457 -1.650 0.552 1.00 1.00 O ATOM 250 CB CYS A 17 0.637 1.376 1.354 1.00 1.00 C ATOM 251 SG CYS A 17 -0.159 1.126 2.975 1.00 1.00 S ATOM 0 H CYS A 17 2.696 2.428 0.485 1.00 1.00 H new ATOM 0 HA CYS A 17 2.221 0.163 2.143 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.834 2.439 1.216 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.056 1.075 0.568 1.00 1.00 H new ATOM 256 N GLU A 18 1.937 -0.204 -1.099 1.00 1.00 N ATOM 257 CA GLU A 18 1.790 -1.194 -2.151 1.00 1.00 C ATOM 258 C GLU A 18 2.741 -2.363 -1.925 1.00 1.00 C ATOM 259 O GLU A 18 2.322 -3.520 -1.875 1.00 1.00 O ATOM 260 CB GLU A 18 2.073 -0.555 -3.506 1.00 1.00 C ATOM 261 CG GLU A 18 0.879 0.178 -4.094 1.00 1.00 C ATOM 262 CD GLU A 18 0.307 -0.520 -5.312 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.072 -1.744 -5.239 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.092 0.158 -6.340 1.00 1.00 O ATOM 0 H GLU A 18 2.185 0.729 -1.428 1.00 1.00 H new ATOM 0 HA GLU A 18 0.767 -1.569 -2.133 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.903 0.144 -3.402 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.393 -1.329 -4.204 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.103 0.268 -3.334 1.00 1.00 H new ATOM 0 HG3 GLU A 18 1.177 1.190 -4.367 1.00 1.00 H new ATOM 271 N GLU A 19 4.023 -2.048 -1.793 1.00 1.00 N ATOM 272 CA GLU A 19 5.043 -3.069 -1.575 1.00 1.00 C ATOM 273 C GLU A 19 4.926 -3.681 -0.181 1.00 1.00 C ATOM 274 O GLU A 19 5.200 -4.865 0.011 1.00 1.00 O ATOM 275 CB GLU A 19 6.442 -2.481 -1.778 1.00 1.00 C ATOM 276 CG GLU A 19 6.848 -1.472 -0.716 1.00 1.00 C ATOM 277 CD GLU A 19 7.897 -2.016 0.236 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.803 -3.205 0.605 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.812 -1.251 0.610 1.00 1.00 O ATOM 0 H GLU A 19 4.383 -1.094 -1.833 1.00 1.00 H new ATOM 0 HA GLU A 19 4.883 -3.861 -2.307 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.168 -3.294 -1.789 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.485 -2.001 -2.756 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.233 -0.575 -1.201 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.967 -1.174 -0.148 1.00 1.00 H new ATOM 286 N ALA A 20 4.521 -2.869 0.793 1.00 1.00 N ATOM 287 CA ALA A 20 4.376 -3.340 2.167 1.00 1.00 C ATOM 288 C ALA A 20 2.954 -3.807 2.459 1.00 1.00 C ATOM 289 O ALA A 20 2.608 -4.080 3.607 1.00 1.00 O ATOM 290 CB ALA A 20 4.781 -2.246 3.142 1.00 1.00 C ATOM 0 H ALA A 20 4.288 -1.885 0.656 1.00 1.00 H new ATOM 0 HA ALA A 20 5.037 -4.198 2.293 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.669 -2.609 4.164 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.821 -1.970 2.967 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.144 -1.374 2.995 1.00 1.00 H new ATOM 296 N CYS A 21 2.132 -3.903 1.420 1.00 1.00 N ATOM 297 CA CYS A 21 0.758 -4.344 1.576 1.00 1.00 C ATOM 298 C CYS A 21 0.711 -5.852 1.788 1.00 1.00 C ATOM 299 O CYS A 21 -0.185 -6.372 2.454 1.00 1.00 O ATOM 300 CB CYS A 21 -0.057 -3.952 0.345 1.00 1.00 C ATOM 301 SG CYS A 21 -1.475 -2.864 0.700 1.00 1.00 S ATOM 0 H CYS A 21 2.397 -3.680 0.461 1.00 1.00 H new ATOM 0 HA CYS A 21 0.326 -3.859 2.451 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.600 -3.453 -0.367 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.421 -4.858 -0.139 1.00 1.00 H new ATOM 306 N LYS A 22 1.690 -6.548 1.216 1.00 1.00 N ATOM 307 CA LYS A 22 1.778 -7.993 1.336 1.00 1.00 C ATOM 308 C LYS A 22 2.534 -8.390 2.601 1.00 1.00 C ATOM 309 O LYS A 22 2.383 -9.505 3.102 1.00 1.00 O ATOM 310 CB LYS A 22 2.471 -8.577 0.107 1.00 1.00 C ATOM 311 CG LYS A 22 1.507 -9.021 -0.980 1.00 1.00 C ATOM 312 CD LYS A 22 2.071 -10.180 -1.787 1.00 1.00 C ATOM 313 CE LYS A 22 3.166 -9.718 -2.732 1.00 1.00 C ATOM 314 NZ LYS A 22 2.626 -8.897 -3.851 1.00 1.00 N ATOM 0 H LYS A 22 2.436 -6.127 0.662 1.00 1.00 H new ATOM 0 HA LYS A 22 0.767 -8.394 1.403 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.152 -7.832 -0.305 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.078 -9.429 0.413 1.00 1.00 H new ATOM 0 HG2 LYS A 22 0.560 -9.317 -0.529 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.295 -8.183 -1.644 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.468 -10.937 -1.110 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.271 -10.651 -2.358 1.00 1.00 H new ATOM 0 HE2 LYS A 22 3.902 -9.136 -2.177 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.686 -10.586 -3.137 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 3.337 -8.830 -4.607 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 1.765 -9.344 -4.225 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 2.399 -7.943 -3.504 1.00 1.00 H new ATOM 328 N HIS A 23 3.345 -7.470 3.116 1.00 1.00 N ATOM 329 CA HIS A 23 4.121 -7.726 4.325 1.00 1.00 C ATOM 330 C HIS A 23 3.213 -8.162 5.474 1.00 1.00 C ATOM 331 O HIS A 23 2.031 -7.822 5.503 1.00 1.00 O ATOM 332 CB HIS A 23 4.908 -6.474 4.723 1.00 1.00 C ATOM 333 CG HIS A 23 6.391 -6.674 4.724 1.00 1.00 C ATOM 334 ND1 HIS A 23 7.151 -6.674 5.874 1.00 1.00 N ATOM 335 CD2 HIS A 23 7.258 -6.882 3.703 1.00 1.00 C ATOM 336 CE1 HIS A 23 8.420 -6.872 5.563 1.00 1.00 C ATOM 337 NE2 HIS A 23 8.510 -7.002 4.252 1.00 1.00 N ATOM 0 H HIS A 23 3.482 -6.542 2.715 1.00 1.00 H new ATOM 0 HA HIS A 23 4.821 -8.535 4.115 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.659 -5.665 4.036 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.592 -6.157 5.717 1.00 1.00 H new ATOM 0 HD2 HIS A 23 7.010 -6.942 2.654 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.242 -6.919 6.261 1.00 1.00 H new ATOM 0 HE2 HIS A 23 9.372 -7.165 3.731 1.00 1.00 H new ATOM 346 N PRO A 24 3.756 -8.925 6.438 1.00 1.00 N ATOM 347 CA PRO A 24 2.989 -9.405 7.587 1.00 1.00 C ATOM 348 C PRO A 24 2.703 -8.303 8.593 1.00 1.00 C ATOM 349 O PRO A 24 3.433 -8.123 9.568 1.00 1.00 O ATOM 350 CB PRO A 24 3.893 -10.463 8.204 1.00 1.00 C ATOM 351 CG PRO A 24 5.273 -10.051 7.824 1.00 1.00 C ATOM 352 CD PRO A 24 5.157 -9.378 6.481 1.00 1.00 C ATOM 0 HA PRO A 24 2.010 -9.782 7.290 1.00 1.00 H new ATOM 0 HB2 PRO A 24 3.775 -10.501 9.287 1.00 1.00 H new ATOM 0 HB3 PRO A 24 3.657 -11.456 7.822 1.00 1.00 H new ATOM 0 HG2 PRO A 24 5.694 -9.371 8.565 1.00 1.00 H new ATOM 0 HG3 PRO A 24 5.936 -10.914 7.771 1.00 1.00 H new ATOM 0 HD2 PRO A 24 5.851 -8.542 6.390 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.380 -10.067 5.667 1.00 1.00 H new ATOM 360 N VAL A 25 1.633 -7.571 8.343 1.00 1.00 N ATOM 361 CA VAL A 25 1.223 -6.484 9.203 1.00 1.00 C ATOM 362 C VAL A 25 -0.297 -6.352 9.233 1.00 1.00 C ATOM 363 O VAL A 25 -0.927 -6.085 8.211 1.00 1.00 O ATOM 364 CB VAL A 25 1.842 -5.153 8.742 1.00 1.00 C ATOM 365 CG1 VAL A 25 1.427 -4.009 9.660 1.00 1.00 C ATOM 366 CG2 VAL A 25 3.358 -5.268 8.672 1.00 1.00 C ATOM 0 H VAL A 25 1.025 -7.716 7.537 1.00 1.00 H new ATOM 0 HA VAL A 25 1.579 -6.713 10.207 1.00 1.00 H new ATOM 0 HB VAL A 25 1.467 -4.931 7.743 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.879 -3.080 9.311 1.00 1.00 H new ATOM 0 HG12 VAL A 25 0.341 -3.911 9.651 1.00 1.00 H new ATOM 0 HG13 VAL A 25 1.764 -4.217 10.676 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.780 -4.318 8.344 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.750 -5.518 9.658 1.00 1.00 H new ATOM 0 HG23 VAL A 25 3.631 -6.050 7.964 1.00 1.00 H new ATOM 376 N GLU A 26 -0.879 -6.544 10.417 1.00 1.00 N ATOM 377 CA GLU A 26 -2.328 -6.450 10.592 1.00 1.00 C ATOM 378 C GLU A 26 -3.072 -7.189 9.482 1.00 1.00 C ATOM 379 O GLU A 26 -4.225 -6.810 9.189 1.00 1.00 O ATOM 380 CB GLU A 26 -2.766 -4.983 10.632 1.00 1.00 C ATOM 381 CG GLU A 26 -2.592 -4.255 9.307 1.00 1.00 C ATOM 382 CD GLU A 26 -3.310 -2.920 9.278 1.00 1.00 C ATOM 383 OE1 GLU A 26 -2.974 -2.047 10.105 1.00 1.00 O ATOM 384 OE2 GLU A 26 -4.209 -2.748 8.427 1.00 1.00 O ATOM 385 OXT GLU A 26 -2.495 -8.141 8.916 1.00 1.00 O ATOM 0 H GLU A 26 -0.367 -6.766 11.271 1.00 1.00 H new ATOM 0 HA GLU A 26 -2.580 -6.924 11.541 1.00 1.00 H new ATOM 0 HB2 GLU A 26 -3.814 -4.934 10.928 1.00 1.00 H new ATOM 0 HB3 GLU A 26 -2.193 -4.463 11.400 1.00 1.00 H new ATOM 0 HG2 GLU A 26 -1.530 -4.097 9.120 1.00 1.00 H new ATOM 0 HG3 GLU A 26 -2.967 -4.883 8.499 1.00 1.00 H new TER 392 GLU A 26