USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 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+ 176:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -174:sc= -4.32! USER MOD Set 1.3: A 10 CYS SG : rot -90:sc= 1.38 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -5.75 F(o=-15!,f=-13) USER MOD Set 1.5: A 22 HIS : no HE2:sc= -3.83! C(o=-13!,f=-22!) USER MOD Set 1.6: A 23 CYS SG : rot -167:sc= -0.428 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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 :FLIP amide:sc= -0.515 F(o=-1.4,f=-0.52) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.012) 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 1.317 -3.308 3.787 1.00 0.00 N ATOM 2 CA GLU A 1 2.098 -3.053 2.548 1.00 0.00 C ATOM 3 C GLU A 1 1.182 -2.906 1.340 1.00 0.00 C ATOM 4 O GLU A 1 0.260 -3.697 1.142 1.00 0.00 O ATOM 5 CB GLU A 1 3.072 -4.213 2.336 1.00 0.00 C ATOM 6 CG GLU A 1 4.368 -4.070 3.116 1.00 0.00 C ATOM 7 CD GLU A 1 5.550 -4.698 2.404 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.725 -5.929 2.517 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.299 -3.959 1.732 1.00 0.00 O ATOM 0 H1 GLU A 1 1.969 -3.471 4.581 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.717 -2.484 3.995 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.718 -4.147 3.653 1.00 0.00 H new ATOM 0 HA GLU A 1 2.648 -2.118 2.658 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.584 -5.144 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.304 -4.292 1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.571 -3.013 3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.251 -4.533 4.096 1.00 0.00 H new ATOM 18 N VAL A 2 1.446 -1.882 0.538 1.00 0.00 N ATOM 19 CA VAL A 2 0.652 -1.616 -0.652 1.00 0.00 C ATOM 20 C VAL A 2 0.710 -2.787 -1.629 1.00 0.00 C ATOM 21 O VAL A 2 -0.257 -3.064 -2.340 1.00 0.00 O ATOM 22 CB VAL A 2 1.133 -0.333 -1.358 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.500 -0.541 -1.995 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.116 0.125 -2.392 1.00 0.00 C ATOM 0 H VAL A 2 2.207 -1.221 0.692 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.380 -1.480 -0.329 1.00 0.00 H new ATOM 0 HB VAL A 2 1.230 0.451 -0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.816 0.379 -2.486 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.223 -0.808 -1.225 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.440 -1.343 -2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.475 1.032 -2.879 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.021 -0.657 -3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.835 0.329 -1.901 1.00 0.00 H new ATOM 34 N ARG A 3 1.848 -3.471 -1.657 1.00 0.00 N ATOM 35 CA ARG A 3 2.032 -4.613 -2.545 1.00 0.00 C ATOM 36 C ARG A 3 1.046 -5.727 -2.210 1.00 0.00 C ATOM 37 O ARG A 3 0.650 -6.501 -3.082 1.00 0.00 O ATOM 38 CB ARG A 3 3.466 -5.137 -2.444 1.00 0.00 C ATOM 39 CG ARG A 3 3.747 -6.319 -3.358 1.00 0.00 C ATOM 40 CD ARG A 3 5.216 -6.388 -3.743 1.00 0.00 C ATOM 41 NE ARG A 3 5.536 -5.484 -4.846 1.00 0.00 N ATOM 42 CZ ARG A 3 6.635 -5.584 -5.590 1.00 0.00 C ATOM 43 NH1 ARG A 3 7.521 -6.543 -5.354 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.848 -4.721 -6.574 1.00 0.00 N ATOM 0 H ARG A 3 2.657 -3.255 -1.075 1.00 0.00 H new ATOM 0 HA ARG A 3 1.844 -4.282 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.157 -4.329 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.665 -5.430 -1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.457 -7.243 -2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.137 -6.238 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.830 -6.136 -2.878 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.469 -7.410 -4.027 1.00 0.00 H new ATOM 0 HE ARG A 3 4.879 -4.733 -5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.362 -7.210 -4.598 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.361 -6.614 -5.928 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.170 -3.982 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.690 -4.796 -7.145 1.00 0.00 H new ATOM 58 N ALA A 4 0.653 -5.803 -0.943 1.00 0.00 N ATOM 59 CA ALA A 4 -0.287 -6.825 -0.496 1.00 0.00 C ATOM 60 C ALA A 4 -1.721 -6.299 -0.472 1.00 0.00 C ATOM 61 O ALA A 4 -2.646 -7.019 -0.096 1.00 0.00 O ATOM 62 CB ALA A 4 0.110 -7.341 0.878 1.00 0.00 C ATOM 0 H ALA A 4 0.970 -5.170 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.248 -7.647 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.600 -8.103 1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.109 -7.773 0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.106 -6.517 1.591 1.00 0.00 H new ATOM 68 N CYS A 5 -1.903 -5.046 -0.877 1.00 0.00 N ATOM 69 CA CYS A 5 -3.228 -4.439 -0.900 1.00 0.00 C ATOM 70 C CYS A 5 -4.047 -4.965 -2.072 1.00 0.00 C ATOM 71 O CYS A 5 -3.498 -5.493 -3.039 1.00 0.00 O ATOM 72 CB CYS A 5 -3.123 -2.919 -0.999 1.00 0.00 C ATOM 73 SG CYS A 5 -4.675 -2.053 -0.612 1.00 0.00 S ATOM 0 H CYS A 5 -1.151 -4.433 -1.193 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.729 -4.705 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.344 -2.572 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.809 -2.650 -2.008 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.533 -0.782 -0.847 1.00 0.00 H new ATOM 78 N SER A 6 -5.363 -4.807 -1.985 1.00 0.00 N ATOM 79 CA SER A 6 -6.257 -5.254 -3.044 1.00 0.00 C ATOM 80 C SER A 6 -7.011 -4.074 -3.654 1.00 0.00 C ATOM 81 O SER A 6 -8.038 -4.256 -4.308 1.00 0.00 O ATOM 82 CB SER A 6 -7.250 -6.284 -2.501 1.00 0.00 C ATOM 83 OG SER A 6 -7.652 -5.958 -1.182 1.00 0.00 O ATOM 0 H SER A 6 -5.834 -4.372 -1.191 1.00 0.00 H new ATOM 0 HA SER A 6 -5.653 -5.718 -3.824 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.124 -6.329 -3.151 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.794 -7.274 -2.512 1.00 0.00 H new ATOM 0 HG SER A 6 -8.288 -6.630 -0.858 1.00 0.00 H new ATOM 89 N LEU A 7 -6.499 -2.863 -3.437 1.00 0.00 N ATOM 90 CA LEU A 7 -7.134 -1.661 -3.970 1.00 0.00 C ATOM 91 C LEU A 7 -6.356 -1.108 -5.162 1.00 0.00 C ATOM 92 O LEU A 7 -5.128 -1.177 -5.198 1.00 0.00 O ATOM 93 CB LEU A 7 -7.245 -0.588 -2.884 1.00 0.00 C ATOM 94 CG LEU A 7 -8.112 -0.969 -1.681 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.448 -0.537 -0.380 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.496 -0.349 -1.807 1.00 0.00 C ATOM 0 H LEU A 7 -5.650 -2.690 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.133 -1.936 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.243 -0.348 -2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.650 0.319 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.219 -2.054 -1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.081 -0.817 0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.479 -1.028 -0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.308 0.544 -0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.100 -0.629 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.406 0.736 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.975 -0.709 -2.718 1.00 0.00 H new ATOM 108 N PRO A 8 -7.065 -0.543 -6.156 1.00 0.00 N ATOM 109 CA PRO A 8 -6.437 0.029 -7.347 1.00 0.00 C ATOM 110 C PRO A 8 -5.867 1.423 -7.092 1.00 0.00 C ATOM 111 O PRO A 8 -5.157 1.977 -7.931 1.00 0.00 O ATOM 112 CB PRO A 8 -7.594 0.099 -8.340 1.00 0.00 C ATOM 113 CG PRO A 8 -8.802 0.306 -7.492 1.00 0.00 C ATOM 114 CD PRO A 8 -8.536 -0.413 -6.193 1.00 0.00 C ATOM 0 HA PRO A 8 -5.589 -0.562 -7.691 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.461 0.917 -9.047 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.672 -0.818 -8.924 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.979 1.368 -7.320 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.692 -0.090 -7.980 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.909 0.153 -5.339 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.024 -1.387 -6.168 1.00 0.00 H new ATOM 122 N HIS A 9 -6.182 1.985 -5.927 1.00 0.00 N ATOM 123 CA HIS A 9 -5.701 3.311 -5.558 1.00 0.00 C ATOM 124 C HIS A 9 -4.274 3.240 -5.035 1.00 0.00 C ATOM 125 O HIS A 9 -3.385 3.945 -5.511 1.00 0.00 O ATOM 126 CB HIS A 9 -6.603 3.923 -4.486 1.00 0.00 C ATOM 127 CG HIS A 9 -6.373 5.387 -4.279 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.259 6.358 -4.697 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.345 6.045 -3.691 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.786 7.549 -4.376 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.627 7.387 -3.764 1.00 0.00 N ATOM 0 H HIS A 9 -6.770 1.540 -5.222 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.721 3.937 -6.450 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.645 3.762 -4.764 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.440 3.401 -3.543 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.468 5.598 -3.248 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.266 8.495 -4.580 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.037 8.137 -3.404 1.00 0.00 H new ATOM 140 N CYS A 10 -4.072 2.381 -4.046 1.00 0.00 N ATOM 141 CA CYS A 10 -2.761 2.204 -3.438 1.00 0.00 C ATOM 142 C CYS A 10 -1.758 1.676 -4.458 1.00 0.00 C ATOM 143 O CYS A 10 -0.559 1.936 -4.355 1.00 0.00 O ATOM 144 CB CYS A 10 -2.856 1.248 -2.248 1.00 0.00 C ATOM 145 SG CYS A 10 -4.326 1.503 -1.198 1.00 0.00 S ATOM 0 H CYS A 10 -4.803 1.793 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.413 3.175 -3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.862 0.223 -2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.962 1.359 -1.635 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.049 2.365 -0.265 1.00 0.00 H new ATOM 150 N ARG A 11 -2.255 0.938 -5.445 1.00 0.00 N ATOM 151 CA ARG A 11 -1.399 0.381 -6.485 1.00 0.00 C ATOM 152 C ARG A 11 -0.896 1.481 -7.413 1.00 0.00 C ATOM 153 O ARG A 11 -1.484 1.739 -8.464 1.00 0.00 O ATOM 154 CB ARG A 11 -2.157 -0.677 -7.290 1.00 0.00 C ATOM 155 CG ARG A 11 -1.254 -1.724 -7.922 1.00 0.00 C ATOM 156 CD ARG A 11 -2.045 -2.701 -8.777 1.00 0.00 C ATOM 157 NE ARG A 11 -1.600 -4.079 -8.588 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.393 -4.522 -8.934 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.491 -3.700 -9.486 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.069 -5.791 -8.726 1.00 0.00 N ATOM 0 H ARG A 11 -3.245 0.712 -5.546 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.541 -0.089 -6.005 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.874 -1.174 -6.636 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.730 -0.183 -8.074 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.499 -1.232 -8.535 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.725 -2.269 -7.140 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.104 -2.625 -8.529 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.943 -2.428 -9.827 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.252 -4.741 -8.166 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.247 -2.723 -9.647 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.414 -4.046 -9.749 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.744 -6.427 -8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.855 -6.131 -8.991 1.00 0.00 H new ATOM 174 N THR A 12 0.193 2.132 -7.015 1.00 0.00 N ATOM 175 CA THR A 12 0.772 3.210 -7.808 1.00 0.00 C ATOM 176 C THR A 12 2.240 2.931 -8.124 1.00 0.00 C ATOM 177 O THR A 12 2.572 2.478 -9.220 1.00 0.00 O ATOM 178 CB THR A 12 0.638 4.540 -7.062 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.724 4.841 -6.817 1.00 0.00 O ATOM 180 CG2 THR A 12 1.240 5.712 -7.808 1.00 0.00 C ATOM 0 H THR A 12 0.692 1.931 -6.148 1.00 0.00 H new ATOM 0 HA THR A 12 0.227 3.271 -8.750 1.00 0.00 H new ATOM 0 HB THR A 12 1.188 4.404 -6.131 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.790 5.693 -6.338 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.110 6.622 -7.222 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.303 5.533 -7.969 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.741 5.826 -8.771 1.00 0.00 H new ATOM 188 N MET A 13 3.114 3.202 -7.159 1.00 0.00 N ATOM 189 CA MET A 13 4.543 2.979 -7.337 1.00 0.00 C ATOM 190 C MET A 13 5.126 2.195 -6.164 1.00 0.00 C ATOM 191 O MET A 13 6.340 2.168 -5.972 1.00 0.00 O ATOM 192 CB MET A 13 5.274 4.314 -7.485 1.00 0.00 C ATOM 193 CG MET A 13 4.682 5.216 -8.556 1.00 0.00 C ATOM 194 SD MET A 13 5.288 6.911 -8.450 1.00 0.00 S ATOM 195 CE MET A 13 4.974 7.488 -10.116 1.00 0.00 C ATOM 0 H MET A 13 2.856 3.576 -6.246 1.00 0.00 H new ATOM 0 HA MET A 13 4.681 2.393 -8.245 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.254 4.838 -6.529 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.320 4.122 -7.721 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.920 4.810 -9.539 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.596 5.216 -8.465 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.297 8.525 -10.209 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.527 6.871 -10.825 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.907 7.419 -10.330 1.00 0.00 H new ATOM 205 N LYS A 14 4.249 1.558 -5.384 1.00 0.00 N ATOM 206 CA LYS A 14 4.661 0.766 -4.224 1.00 0.00 C ATOM 207 C LYS A 14 4.907 1.655 -3.003 1.00 0.00 C ATOM 208 O LYS A 14 5.569 1.245 -2.049 1.00 0.00 O ATOM 209 CB LYS A 14 5.907 -0.079 -4.553 1.00 0.00 C ATOM 210 CG LYS A 14 7.218 0.493 -4.030 1.00 0.00 C ATOM 211 CD LYS A 14 8.400 0.042 -4.874 1.00 0.00 C ATOM 212 CE LYS A 14 9.610 -0.276 -4.011 1.00 0.00 C ATOM 213 NZ LYS A 14 10.479 0.917 -3.811 1.00 0.00 N ATOM 0 H LYS A 14 3.241 1.577 -5.538 1.00 0.00 H new ATOM 0 HA LYS A 14 3.846 0.086 -3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.771 -1.078 -4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.980 -0.189 -5.635 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.166 1.582 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.367 0.179 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.121 -0.840 -5.451 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.657 0.823 -5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.277 -0.649 -3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.189 -1.073 -4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.293 0.658 -3.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.818 1.258 -4.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.934 1.669 -3.343 1.00 0.00 H new ATOM 227 N ASN A 15 4.363 2.868 -3.034 1.00 0.00 N ATOM 228 CA ASN A 15 4.517 3.802 -1.931 1.00 0.00 C ATOM 229 C ASN A 15 3.781 3.300 -0.692 1.00 0.00 C ATOM 230 O ASN A 15 2.712 3.802 -0.345 1.00 0.00 O ATOM 231 CB ASN A 15 3.990 5.180 -2.333 1.00 0.00 C ATOM 232 CG ASN A 15 2.637 5.112 -3.016 1.00 0.00 C ATOM 233 OD1 ASN A 15 2.529 5.742 -4.180 1.00 0.00 O flip ATOM 234 ND2 ASN A 15 1.700 4.501 -2.503 1.00 0.00 N flip ATOM 0 H ASN A 15 3.811 3.225 -3.814 1.00 0.00 H new ATOM 0 HA ASN A 15 5.578 3.882 -1.692 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.914 5.808 -1.446 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.706 5.658 -3.001 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.827 4.031 -1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.796 4.465 -2.974 1.00 0.00 H new ATOM 241 N VAL A 16 4.361 2.301 -0.033 1.00 0.00 N ATOM 242 CA VAL A 16 3.763 1.721 1.165 1.00 0.00 C ATOM 243 C VAL A 16 3.406 2.794 2.189 1.00 0.00 C ATOM 244 O VAL A 16 2.440 2.650 2.939 1.00 0.00 O ATOM 245 CB VAL A 16 4.704 0.697 1.823 1.00 0.00 C ATOM 246 CG1 VAL A 16 3.989 -0.047 2.940 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.246 -0.275 0.786 1.00 0.00 C ATOM 0 H VAL A 16 5.246 1.876 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 16 2.852 1.217 0.843 1.00 0.00 H new ATOM 0 HB VAL A 16 5.547 1.234 2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.671 -0.767 3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.657 0.664 3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.125 -0.573 2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.909 -0.991 1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.418 -0.807 0.318 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.800 0.276 0.026 1.00 0.00 H new ATOM 257 N LEU A 17 4.186 3.870 2.216 1.00 0.00 N ATOM 258 CA LEU A 17 3.940 4.961 3.152 1.00 0.00 C ATOM 259 C LEU A 17 2.543 5.530 2.955 1.00 0.00 C ATOM 260 O LEU A 17 1.876 5.926 3.911 1.00 0.00 O ATOM 261 CB LEU A 17 4.987 6.063 2.976 1.00 0.00 C ATOM 262 CG LEU A 17 6.266 5.879 3.794 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.448 6.526 3.090 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.092 6.458 5.190 1.00 0.00 C ATOM 0 H LEU A 17 4.990 4.010 1.604 1.00 0.00 H new ATOM 0 HA LEU A 17 4.015 4.565 4.165 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.254 6.124 1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.536 7.018 3.246 1.00 0.00 H new ATOM 0 HG LEU A 17 6.466 4.811 3.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.349 6.385 3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.585 6.066 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.258 7.592 2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.011 6.319 5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.868 7.522 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.272 5.948 5.696 1.00 0.00 H new ATOM 276 N ASN A 18 2.107 5.555 1.705 1.00 0.00 N ATOM 277 CA ASN A 18 0.784 6.060 1.362 1.00 0.00 C ATOM 278 C ASN A 18 -0.288 5.045 1.732 1.00 0.00 C ATOM 279 O ASN A 18 -1.363 5.404 2.212 1.00 0.00 O ATOM 280 CB ASN A 18 0.707 6.385 -0.130 1.00 0.00 C ATOM 281 CG ASN A 18 -0.145 7.608 -0.412 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.220 7.776 0.163 1.00 0.00 O ATOM 283 ND2 ASN A 18 0.334 8.470 -1.301 1.00 0.00 N ATOM 0 H ASN A 18 2.652 5.230 0.907 1.00 0.00 H new ATOM 0 HA ASN A 18 0.609 6.974 1.930 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.713 6.550 -0.516 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.297 5.528 -0.665 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.194 9.312 -1.531 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.230 8.291 -1.754 1.00 0.00 H new ATOM 290 N HIS A 19 0.018 3.774 1.506 1.00 0.00 N ATOM 291 CA HIS A 19 -0.912 2.695 1.814 1.00 0.00 C ATOM 292 C HIS A 19 -0.959 2.431 3.318 1.00 0.00 C ATOM 293 O HIS A 19 -1.920 1.857 3.824 1.00 0.00 O ATOM 294 CB HIS A 19 -0.520 1.422 1.052 1.00 0.00 C ATOM 295 CG HIS A 19 -1.116 0.163 1.611 1.00 0.00 C ATOM 296 ND1 HIS A 19 -0.565 -0.749 2.451 1.00 0.00 N flip ATOM 297 CD2 HIS A 19 -2.399 -0.230 1.312 1.00 0.00 C flip ATOM 298 CE1 HIS A 19 -1.515 -1.711 2.672 1.00 0.00 C flip ATOM 299 NE2 HIS A 19 -2.598 -1.353 1.968 1.00 0.00 N flip ATOM 0 H HIS A 19 0.905 3.464 1.109 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.909 2.998 1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.828 1.526 0.011 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.566 1.330 1.056 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -3.101 0.280 0.669 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.411 -2.588 3.293 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -3.468 -1.885 1.944 1.00 0.00 H new ATOM 307 N MET A 20 0.080 2.854 4.029 1.00 0.00 N ATOM 308 CA MET A 20 0.138 2.658 5.473 1.00 0.00 C ATOM 309 C MET A 20 -0.477 3.840 6.218 1.00 0.00 C ATOM 310 O MET A 20 -0.233 4.027 7.410 1.00 0.00 O ATOM 311 CB MET A 20 1.585 2.451 5.924 1.00 0.00 C ATOM 312 CG MET A 20 2.039 1.002 5.867 1.00 0.00 C ATOM 313 SD MET A 20 1.467 0.038 7.280 1.00 0.00 S ATOM 314 CE MET A 20 3.018 -0.301 8.109 1.00 0.00 C ATOM 0 H MET A 20 0.889 3.332 3.632 1.00 0.00 H new ATOM 0 HA MET A 20 -0.442 1.767 5.712 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.242 3.054 5.297 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.695 2.817 6.945 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.671 0.546 4.948 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.128 0.968 5.826 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.830 -0.892 9.006 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.675 -0.857 7.439 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.495 0.639 8.387 1.00 0.00 H new ATOM 324 N THR A 21 -1.280 4.632 5.513 1.00 0.00 N ATOM 325 CA THR A 21 -1.930 5.787 6.109 1.00 0.00 C ATOM 326 C THR A 21 -3.456 5.655 6.041 1.00 0.00 C ATOM 327 O THR A 21 -4.181 6.489 6.585 1.00 0.00 O ATOM 328 CB THR A 21 -1.453 7.073 5.413 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.542 7.774 6.240 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.565 8.038 5.048 1.00 0.00 C ATOM 0 H THR A 21 -1.494 4.491 4.526 1.00 0.00 H new ATOM 0 HA THR A 21 -1.654 5.839 7.162 1.00 0.00 H new ATOM 0 HB THR A 21 -0.988 6.730 4.488 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.246 8.589 5.783 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.140 8.916 4.562 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.262 7.549 4.368 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.093 8.343 5.951 1.00 0.00 H new ATOM 338 N HIS A 22 -3.942 4.611 5.370 1.00 0.00 N ATOM 339 CA HIS A 22 -5.383 4.397 5.242 1.00 0.00 C ATOM 340 C HIS A 22 -5.757 2.919 5.290 1.00 0.00 C ATOM 341 O HIS A 22 -6.902 2.573 5.578 1.00 0.00 O ATOM 342 CB HIS A 22 -5.900 5.004 3.934 1.00 0.00 C ATOM 343 CG HIS A 22 -5.185 4.527 2.700 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.905 5.360 1.638 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.697 3.304 2.349 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.282 4.678 0.696 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.139 3.432 1.103 1.00 0.00 N ATOM 0 H HIS A 22 -3.365 3.906 4.911 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.850 4.891 6.094 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.961 4.774 3.836 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.813 6.089 3.992 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -5.143 6.351 1.588 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.741 2.402 2.942 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.945 5.074 -0.251 1.00 0.00 H new ATOM 356 N CYS A 23 -4.805 2.053 4.976 1.00 0.00 N ATOM 357 CA CYS A 23 -5.052 0.631 4.951 1.00 0.00 C ATOM 358 C CYS A 23 -4.463 -0.054 6.180 1.00 0.00 C ATOM 359 O CYS A 23 -3.911 0.602 7.064 1.00 0.00 O ATOM 360 CB CYS A 23 -4.439 0.067 3.679 1.00 0.00 C ATOM 361 SG CYS A 23 -5.597 -0.070 2.277 1.00 0.00 S ATOM 0 H CYS A 23 -3.850 2.319 4.734 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.126 0.446 4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.603 0.700 3.382 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.031 -0.920 3.894 1.00 0.00 H new ATOM 0 HG CYS A 23 -5.064 -0.802 1.344 1.00 0.00 H new