USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 183 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 1 GLU N :NH3+ -142:sc= 0.0996 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -173:sc= -4.62! USER MOD Set 1.3: A 10 CYS SG : rot -92:sc= 1.97 USER MOD Set 1.4: A 19 HIS : no HE2:sc= -7.93! K(o=-18!,f=-17) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -5.96! C(o=-18!,f=-25!) USER MOD Set 1.6: A 23 CYS SG : rot -163:sc= -1.4 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.007) USER MOD Single : A 12 THR OG1 : rot 85:sc= 0.0864 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -3.72 K(o=-3.7,f=-4.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.474 -3.267 3.502 1.00 0.00 N ATOM 2 CA GLU A 1 2.244 -3.028 2.254 1.00 0.00 C ATOM 3 C GLU A 1 1.316 -2.812 1.066 1.00 0.00 C ATOM 4 O GLU A 1 0.320 -3.516 0.903 1.00 0.00 O ATOM 5 CB GLU A 1 3.154 -4.231 2.003 1.00 0.00 C ATOM 6 CG GLU A 1 4.461 -4.178 2.777 1.00 0.00 C ATOM 7 CD GLU A 1 4.432 -5.032 4.030 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.840 -6.131 3.985 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.000 -4.601 5.055 1.00 0.00 O ATOM 0 H1 GLU A 1 1.951 -2.799 4.299 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.514 -2.881 3.397 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.417 -4.289 3.685 1.00 0.00 H new ATOM 0 HA GLU A 1 2.842 -2.124 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.620 -5.142 2.271 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.375 -4.293 0.937 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.274 -4.512 2.133 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.675 -3.145 3.051 1.00 0.00 H new ATOM 18 N VAL A 2 1.654 -1.828 0.242 1.00 0.00 N ATOM 19 CA VAL A 2 0.859 -1.504 -0.932 1.00 0.00 C ATOM 20 C VAL A 2 0.872 -2.648 -1.942 1.00 0.00 C ATOM 21 O VAL A 2 -0.101 -2.861 -2.666 1.00 0.00 O ATOM 22 CB VAL A 2 1.374 -0.217 -1.606 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.740 -0.443 -2.237 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.375 0.284 -2.638 1.00 0.00 C ATOM 0 H VAL A 2 2.477 -1.239 0.368 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.166 -1.346 -0.596 1.00 0.00 H new ATOM 0 HB VAL A 2 1.483 0.549 -0.838 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.081 0.480 -2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.451 -0.744 -1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.668 -1.227 -2.990 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.757 1.193 -3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.227 -0.479 -3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.576 0.498 -2.150 1.00 0.00 H new ATOM 34 N ARG A 3 1.979 -3.381 -1.983 1.00 0.00 N ATOM 35 CA ARG A 3 2.118 -4.504 -2.902 1.00 0.00 C ATOM 36 C ARG A 3 1.167 -5.636 -2.527 1.00 0.00 C ATOM 37 O ARG A 3 0.744 -6.413 -3.383 1.00 0.00 O ATOM 38 CB ARG A 3 3.561 -5.013 -2.903 1.00 0.00 C ATOM 39 CG ARG A 3 4.464 -4.281 -3.881 1.00 0.00 C ATOM 40 CD ARG A 3 4.592 -5.036 -5.194 1.00 0.00 C ATOM 41 NE ARG A 3 5.942 -4.952 -5.746 1.00 0.00 N ATOM 42 CZ ARG A 3 6.965 -5.688 -5.316 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.796 -6.562 -4.332 1.00 0.00 N ATOM 44 NH2 ARG A 3 8.161 -5.549 -5.873 1.00 0.00 N ATOM 0 H ARG A 3 2.793 -3.218 -1.390 1.00 0.00 H new ATOM 0 HA ARG A 3 1.862 -4.156 -3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.973 -4.915 -1.898 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.562 -6.076 -3.146 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.065 -3.285 -4.071 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.451 -4.150 -3.438 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.329 -6.082 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.880 -4.633 -5.915 1.00 0.00 H new ATOM 0 HE ARG A 3 6.111 -4.291 -6.505 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.878 -6.673 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.584 -7.123 -4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.296 -4.879 -6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.945 -6.112 -5.544 1.00 0.00 H new ATOM 58 N ALA A 4 0.835 -5.724 -1.242 1.00 0.00 N ATOM 59 CA ALA A 4 -0.066 -6.763 -0.757 1.00 0.00 C ATOM 60 C ALA A 4 -1.502 -6.255 -0.643 1.00 0.00 C ATOM 61 O ALA A 4 -2.387 -6.977 -0.183 1.00 0.00 O ATOM 62 CB ALA A 4 0.416 -7.291 0.586 1.00 0.00 C ATOM 0 H ALA A 4 1.176 -5.089 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.060 -7.575 -1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.265 -8.066 0.938 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.416 -7.710 0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.442 -6.476 1.309 1.00 0.00 H new ATOM 68 N CYS A 5 -1.734 -5.015 -1.066 1.00 0.00 N ATOM 69 CA CYS A 5 -3.067 -4.429 -1.008 1.00 0.00 C ATOM 70 C CYS A 5 -3.960 -5.000 -2.102 1.00 0.00 C ATOM 71 O CYS A 5 -3.474 -5.551 -3.090 1.00 0.00 O ATOM 72 CB CYS A 5 -2.995 -2.910 -1.154 1.00 0.00 C ATOM 73 SG CYS A 5 -4.520 -2.054 -0.656 1.00 0.00 S ATOM 0 H CYS A 5 -1.018 -4.400 -1.451 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.495 -4.676 -0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.166 -2.535 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.773 -2.664 -2.192 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.421 -0.789 -0.941 1.00 0.00 H new ATOM 78 N SER A 6 -5.268 -4.855 -1.925 1.00 0.00 N ATOM 79 CA SER A 6 -6.230 -5.345 -2.903 1.00 0.00 C ATOM 80 C SER A 6 -7.076 -4.201 -3.456 1.00 0.00 C ATOM 81 O SER A 6 -8.154 -4.427 -4.005 1.00 0.00 O ATOM 82 CB SER A 6 -7.134 -6.405 -2.271 1.00 0.00 C ATOM 83 OG SER A 6 -6.609 -7.707 -2.467 1.00 0.00 O ATOM 0 H SER A 6 -5.686 -4.402 -1.113 1.00 0.00 H new ATOM 0 HA SER A 6 -5.676 -5.794 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.239 -6.209 -1.204 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.132 -6.343 -2.706 1.00 0.00 H new ATOM 0 HG SER A 6 -7.204 -8.366 -2.052 1.00 0.00 H new ATOM 89 N LEU A 7 -6.586 -2.970 -3.307 1.00 0.00 N ATOM 90 CA LEU A 7 -7.311 -1.800 -3.795 1.00 0.00 C ATOM 91 C LEU A 7 -6.674 -1.245 -5.067 1.00 0.00 C ATOM 92 O LEU A 7 -5.452 -1.255 -5.214 1.00 0.00 O ATOM 93 CB LEU A 7 -7.351 -0.711 -2.722 1.00 0.00 C ATOM 94 CG LEU A 7 -8.091 -1.093 -1.437 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.317 -0.629 -0.211 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.494 -0.504 -1.438 1.00 0.00 C ATOM 0 H LEU A 7 -5.696 -2.759 -2.855 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.328 -2.115 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.328 -0.437 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.822 0.176 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.171 -2.179 -1.397 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.861 -0.911 0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.333 -1.098 -0.203 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.202 0.454 -0.242 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.007 -0.785 -0.518 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.432 0.582 -1.502 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.049 -0.887 -2.294 1.00 0.00 H new ATOM 108 N PRO A 8 -7.499 -0.744 -6.005 1.00 0.00 N ATOM 109 CA PRO A 8 -7.018 -0.177 -7.262 1.00 0.00 C ATOM 110 C PRO A 8 -6.669 1.303 -7.134 1.00 0.00 C ATOM 111 O PRO A 8 -7.032 2.113 -7.987 1.00 0.00 O ATOM 112 CB PRO A 8 -8.218 -0.366 -8.184 1.00 0.00 C ATOM 113 CG PRO A 8 -9.403 -0.224 -7.287 1.00 0.00 C ATOM 114 CD PRO A 8 -8.971 -0.688 -5.915 1.00 0.00 C ATOM 0 HA PRO A 8 -6.101 -0.650 -7.613 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.230 0.380 -8.979 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.199 -1.344 -8.665 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.742 0.811 -7.256 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.238 -0.822 -7.652 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.298 0.004 -5.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.394 -1.663 -5.672 1.00 0.00 H new ATOM 122 N HIS A 9 -5.967 1.649 -6.060 1.00 0.00 N ATOM 123 CA HIS A 9 -5.570 3.030 -5.812 1.00 0.00 C ATOM 124 C HIS A 9 -4.149 3.093 -5.271 1.00 0.00 C ATOM 125 O HIS A 9 -3.331 3.895 -5.721 1.00 0.00 O ATOM 126 CB HIS A 9 -6.521 3.683 -4.808 1.00 0.00 C ATOM 127 CG HIS A 9 -6.330 5.162 -4.683 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.249 6.083 -5.139 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.314 5.878 -4.147 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.807 7.303 -4.889 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.635 7.206 -4.287 1.00 0.00 N ATOM 0 H HIS A 9 -5.660 0.989 -5.345 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.615 3.568 -6.759 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.549 3.481 -5.109 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.378 3.222 -3.831 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.418 5.479 -3.694 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.317 8.223 -5.135 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.061 7.990 -3.977 1.00 0.00 H new ATOM 140 N CYS A 10 -3.872 2.243 -4.292 1.00 0.00 N ATOM 141 CA CYS A 10 -2.559 2.191 -3.664 1.00 0.00 C ATOM 142 C CYS A 10 -1.508 1.675 -4.641 1.00 0.00 C ATOM 143 O CYS A 10 -0.361 2.124 -4.627 1.00 0.00 O ATOM 144 CB CYS A 10 -2.607 1.300 -2.421 1.00 0.00 C ATOM 145 SG CYS A 10 -4.135 1.469 -1.436 1.00 0.00 S ATOM 0 H CYS A 10 -4.544 1.576 -3.913 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.281 3.202 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.500 0.260 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.752 1.534 -1.787 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.961 2.371 -0.517 1.00 0.00 H new ATOM 150 N ARG A 11 -1.904 0.733 -5.490 1.00 0.00 N ATOM 151 CA ARG A 11 -0.993 0.163 -6.475 1.00 0.00 C ATOM 152 C ARG A 11 -0.624 1.201 -7.530 1.00 0.00 C ATOM 153 O ARG A 11 -1.240 1.268 -8.593 1.00 0.00 O ATOM 154 CB ARG A 11 -1.627 -1.058 -7.143 1.00 0.00 C ATOM 155 CG ARG A 11 -2.308 -2.002 -6.165 1.00 0.00 C ATOM 156 CD ARG A 11 -2.197 -3.449 -6.618 1.00 0.00 C ATOM 157 NE ARG A 11 -0.815 -3.923 -6.601 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.395 -5.006 -7.250 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.245 -5.729 -7.969 1.00 0.00 N ATOM 160 NH2 ARG A 11 0.879 -5.367 -7.182 1.00 0.00 N ATOM 0 H ARG A 11 -2.848 0.349 -5.516 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.085 -0.148 -5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.358 -0.721 -7.878 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.857 -1.605 -7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.857 -1.893 -5.179 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.359 -1.730 -6.067 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.805 -4.080 -5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.601 -3.546 -7.626 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.132 -3.393 -6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.226 -5.455 -8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.917 -6.558 -8.464 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.537 -4.815 -6.632 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.201 -6.197 -7.679 1.00 0.00 H new ATOM 174 N THR A 12 0.384 2.012 -7.225 1.00 0.00 N ATOM 175 CA THR A 12 0.834 3.052 -8.142 1.00 0.00 C ATOM 176 C THR A 12 2.354 3.022 -8.298 1.00 0.00 C ATOM 177 O THR A 12 2.877 2.436 -9.245 1.00 0.00 O ATOM 178 CB THR A 12 0.379 4.425 -7.641 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.034 4.490 -7.571 1.00 0.00 O ATOM 180 CG2 THR A 12 0.849 5.571 -8.512 1.00 0.00 C ATOM 0 H THR A 12 0.905 1.969 -6.349 1.00 0.00 H new ATOM 0 HA THR A 12 0.389 2.864 -9.119 1.00 0.00 H new ATOM 0 HB THR A 12 0.830 4.534 -6.655 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.336 4.127 -6.712 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.490 6.513 -8.098 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.938 5.580 -8.545 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.457 5.446 -9.521 1.00 0.00 H new ATOM 188 N MET A 13 3.057 3.653 -7.360 1.00 0.00 N ATOM 189 CA MET A 13 4.513 3.692 -7.392 1.00 0.00 C ATOM 190 C MET A 13 5.107 2.838 -6.275 1.00 0.00 C ATOM 191 O MET A 13 6.316 2.855 -6.051 1.00 0.00 O ATOM 192 CB MET A 13 5.008 5.134 -7.266 1.00 0.00 C ATOM 193 CG MET A 13 4.419 6.072 -8.306 1.00 0.00 C ATOM 194 SD MET A 13 5.537 7.421 -8.736 1.00 0.00 S ATOM 195 CE MET A 13 4.614 8.221 -10.046 1.00 0.00 C ATOM 0 H MET A 13 2.640 4.144 -6.569 1.00 0.00 H new ATOM 0 HA MET A 13 4.841 3.284 -8.348 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.763 5.508 -6.272 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.095 5.145 -7.352 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.177 5.505 -9.205 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.484 6.486 -7.928 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.177 9.078 -10.417 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.450 7.514 -10.860 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.652 8.559 -9.660 1.00 0.00 H new ATOM 205 N LYS A 14 4.246 2.094 -5.577 1.00 0.00 N ATOM 206 CA LYS A 14 4.672 1.227 -4.478 1.00 0.00 C ATOM 207 C LYS A 14 4.915 2.032 -3.201 1.00 0.00 C ATOM 208 O LYS A 14 5.643 1.596 -2.310 1.00 0.00 O ATOM 209 CB LYS A 14 5.921 0.413 -4.873 1.00 0.00 C ATOM 210 CG LYS A 14 7.252 1.005 -4.417 1.00 0.00 C ATOM 211 CD LYS A 14 7.819 0.253 -3.223 1.00 0.00 C ATOM 212 CE LYS A 14 8.495 1.196 -2.241 1.00 0.00 C ATOM 213 NZ LYS A 14 9.942 1.372 -2.546 1.00 0.00 N ATOM 0 H LYS A 14 3.242 2.076 -5.756 1.00 0.00 H new ATOM 0 HA LYS A 14 3.865 0.523 -4.273 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.827 -0.591 -4.459 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.940 0.310 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.966 0.974 -5.240 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.114 2.054 -4.155 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.018 -0.287 -2.718 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.537 -0.491 -3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.998 2.166 -2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.382 0.808 -1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.366 2.022 -1.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.422 0.451 -2.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.050 1.766 -3.502 1.00 0.00 H new ATOM 227 N ASN A 15 4.292 3.204 -3.115 1.00 0.00 N ATOM 228 CA ASN A 15 4.434 4.060 -1.949 1.00 0.00 C ATOM 229 C ASN A 15 3.786 3.417 -0.728 1.00 0.00 C ATOM 230 O ASN A 15 2.704 3.819 -0.300 1.00 0.00 O ATOM 231 CB ASN A 15 3.801 5.424 -2.224 1.00 0.00 C ATOM 232 CG ASN A 15 2.413 5.311 -2.827 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.459 4.927 -2.150 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.295 5.646 -4.106 1.00 0.00 N ATOM 0 H ASN A 15 3.684 3.580 -3.842 1.00 0.00 H new ATOM 0 HA ASN A 15 5.496 4.194 -1.744 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.744 5.989 -1.293 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.442 5.989 -2.901 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.386 5.590 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.113 5.959 -4.629 1.00 0.00 H new ATOM 241 N VAL A 16 4.454 2.410 -0.174 1.00 0.00 N ATOM 242 CA VAL A 16 3.947 1.700 0.996 1.00 0.00 C ATOM 243 C VAL A 16 3.564 2.664 2.114 1.00 0.00 C ATOM 244 O VAL A 16 2.654 2.390 2.896 1.00 0.00 O ATOM 245 CB VAL A 16 4.982 0.696 1.534 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.368 -0.175 2.619 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.537 -0.158 0.403 1.00 0.00 C ATOM 0 H VAL A 16 5.351 2.066 -0.518 1.00 0.00 H new ATOM 0 HA VAL A 16 3.057 1.161 0.671 1.00 0.00 H new ATOM 0 HB VAL A 16 5.808 1.255 1.974 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.115 -0.878 2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.026 0.454 3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.522 -0.726 2.208 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.267 -0.862 0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.724 -0.709 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.018 0.484 -0.335 1.00 0.00 H new ATOM 257 N LEU A 17 4.263 3.791 2.187 1.00 0.00 N ATOM 258 CA LEU A 17 3.989 4.788 3.215 1.00 0.00 C ATOM 259 C LEU A 17 2.622 5.422 3.002 1.00 0.00 C ATOM 260 O LEU A 17 1.915 5.742 3.957 1.00 0.00 O ATOM 261 CB LEU A 17 5.073 5.867 3.215 1.00 0.00 C ATOM 262 CG LEU A 17 6.321 5.531 4.032 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.544 6.218 3.446 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.129 5.931 5.487 1.00 0.00 C ATOM 0 H LEU A 17 5.020 4.037 1.550 1.00 0.00 H new ATOM 0 HA LEU A 17 3.991 4.286 4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.373 6.059 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.644 6.792 3.600 1.00 0.00 H new ATOM 0 HG LEU A 17 6.480 4.453 3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.422 5.967 4.041 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.693 5.883 2.420 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.395 7.298 3.457 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.027 5.685 6.054 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.944 7.003 5.548 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.278 5.392 5.903 1.00 0.00 H new ATOM 276 N ASN A 18 2.257 5.591 1.741 1.00 0.00 N ATOM 277 CA ASN A 18 0.972 6.179 1.384 1.00 0.00 C ATOM 278 C ASN A 18 -0.159 5.176 1.588 1.00 0.00 C ATOM 279 O ASN A 18 -1.290 5.552 1.895 1.00 0.00 O ATOM 280 CB ASN A 18 0.991 6.657 -0.070 1.00 0.00 C ATOM 281 CG ASN A 18 0.758 8.150 -0.192 1.00 0.00 C ATOM 282 OD1 ASN A 18 1.486 8.953 0.390 1.00 0.00 O ATOM 283 ND2 ASN A 18 -0.263 8.529 -0.951 1.00 0.00 N ATOM 0 H ASN A 18 2.835 5.328 0.943 1.00 0.00 H new ATOM 0 HA ASN A 18 0.798 7.034 2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.951 6.404 -0.520 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.225 6.125 -0.634 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.470 9.521 -1.070 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.841 7.828 -1.415 1.00 0.00 H new ATOM 290 N HIS A 19 0.156 3.900 1.404 1.00 0.00 N ATOM 291 CA HIS A 19 -0.830 2.838 1.556 1.00 0.00 C ATOM 292 C HIS A 19 -1.134 2.576 3.032 1.00 0.00 C ATOM 293 O HIS A 19 -2.277 2.689 3.468 1.00 0.00 O ATOM 294 CB HIS A 19 -0.337 1.560 0.860 1.00 0.00 C ATOM 295 CG HIS A 19 -0.897 0.287 1.425 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.173 -0.136 1.136 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.318 -0.609 2.261 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.340 -1.262 1.795 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.244 -1.594 2.491 1.00 0.00 N ATOM 0 H HIS A 19 1.089 3.575 1.149 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.758 3.157 1.082 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.593 1.616 -0.198 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.751 1.523 0.924 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.852 0.329 0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.681 -0.557 2.668 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.248 -1.847 1.777 1.00 0.00 H new ATOM 307 N MET A 20 -0.109 2.223 3.797 1.00 0.00 N ATOM 308 CA MET A 20 -0.284 1.944 5.220 1.00 0.00 C ATOM 309 C MET A 20 -0.935 3.119 5.945 1.00 0.00 C ATOM 310 O MET A 20 -1.532 2.949 7.008 1.00 0.00 O ATOM 311 CB MET A 20 1.062 1.612 5.867 1.00 0.00 C ATOM 312 CG MET A 20 1.476 0.159 5.698 1.00 0.00 C ATOM 313 SD MET A 20 3.141 -0.164 6.308 1.00 0.00 S ATOM 314 CE MET A 20 2.884 -1.698 7.197 1.00 0.00 C ATOM 0 H MET A 20 0.848 2.123 3.460 1.00 0.00 H new ATOM 0 HA MET A 20 -0.947 1.083 5.308 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.831 2.253 5.436 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.012 1.846 6.930 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.769 -0.480 6.227 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.421 -0.110 4.643 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.827 -2.028 7.634 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.152 -1.541 7.990 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.516 -2.460 6.509 1.00 0.00 H new ATOM 324 N THR A 21 -0.818 4.309 5.368 1.00 0.00 N ATOM 325 CA THR A 21 -1.397 5.506 5.964 1.00 0.00 C ATOM 326 C THR A 21 -2.920 5.422 6.003 1.00 0.00 C ATOM 327 O THR A 21 -3.568 6.070 6.826 1.00 0.00 O ATOM 328 CB THR A 21 -0.950 6.748 5.185 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.835 7.866 6.046 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.882 7.135 4.053 1.00 0.00 C ATOM 0 H THR A 21 -0.328 4.470 4.488 1.00 0.00 H new ATOM 0 HA THR A 21 -1.041 5.582 6.991 1.00 0.00 H new ATOM 0 HB THR A 21 0.013 6.474 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.547 8.648 5.530 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.496 8.023 3.551 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.947 6.314 3.339 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.873 7.347 4.454 1.00 0.00 H new ATOM 338 N HIS A 22 -3.486 4.631 5.099 1.00 0.00 N ATOM 339 CA HIS A 22 -4.938 4.478 5.024 1.00 0.00 C ATOM 340 C HIS A 22 -5.366 3.014 5.032 1.00 0.00 C ATOM 341 O HIS A 22 -6.553 2.712 5.154 1.00 0.00 O ATOM 342 CB HIS A 22 -5.478 5.150 3.759 1.00 0.00 C ATOM 343 CG HIS A 22 -4.895 4.613 2.482 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.691 5.400 1.369 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.464 3.369 2.139 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.164 4.669 0.404 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.013 3.435 0.846 1.00 0.00 N ATOM 0 H HIS A 22 -2.967 4.087 4.410 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.353 4.957 5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.561 5.029 3.730 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.278 6.220 3.815 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -4.913 6.393 1.301 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.475 2.492 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.901 5.022 -0.582 1.00 0.00 H new ATOM 356 N CYS A 23 -4.411 2.110 4.870 1.00 0.00 N ATOM 357 CA CYS A 23 -4.709 0.699 4.826 1.00 0.00 C ATOM 358 C CYS A 23 -4.125 -0.027 6.034 1.00 0.00 C ATOM 359 O CYS A 23 -3.060 0.335 6.534 1.00 0.00 O ATOM 360 CB CYS A 23 -4.135 0.137 3.536 1.00 0.00 C ATOM 361 SG CYS A 23 -5.322 0.058 2.152 1.00 0.00 S ATOM 0 H CYS A 23 -3.422 2.337 4.767 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.789 0.551 4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.285 0.749 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.754 -0.866 3.729 1.00 0.00 H new ATOM 0 HG CYS A 23 -4.870 -0.749 1.238 1.00 0.00 H new