USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Set 1.1: A 1 GLU N :NH3+ 160:sc= -1.67 (180deg=-1.94) USER MOD Set 1.2: A 20 MET CE :methyl 140:sc= -0.18 (180deg=-0.484) USER MOD Single : A 6 SER OG : rot -45:sc= 0.52 USER MOD Single : A 9 HIS : no HD1:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 12 THR OG1 : rot 83:sc= 0.16 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= -1.12 K(o=-1.1,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -5.53! C(o=-5.5!,f=-8.6!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.955 -3.375 3.646 1.00 0.00 N ATOM 2 CA GLU A 1 1.820 -3.154 2.458 1.00 0.00 C ATOM 3 C GLU A 1 0.989 -2.989 1.193 1.00 0.00 C ATOM 4 O GLU A 1 0.073 -3.768 0.929 1.00 0.00 O ATOM 5 CB GLU A 1 2.770 -4.345 2.316 1.00 0.00 C ATOM 6 CG GLU A 1 4.053 -4.198 3.117 1.00 0.00 C ATOM 7 CD GLU A 1 4.978 -5.390 2.959 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.511 -6.533 3.148 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.169 -5.180 2.647 1.00 0.00 O ATOM 0 H1 GLU A 1 1.514 -3.811 4.406 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.576 -2.464 3.974 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.168 -4.005 3.390 1.00 0.00 H new ATOM 0 HA GLU A 1 2.389 -2.235 2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.254 -5.251 2.635 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.021 -4.475 1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.573 -3.294 2.800 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.807 -4.071 4.171 1.00 0.00 H new ATOM 18 N VAL A 2 1.317 -1.965 0.418 1.00 0.00 N ATOM 19 CA VAL A 2 0.610 -1.680 -0.821 1.00 0.00 C ATOM 20 C VAL A 2 0.675 -2.864 -1.782 1.00 0.00 C ATOM 21 O VAL A 2 -0.241 -3.085 -2.574 1.00 0.00 O ATOM 22 CB VAL A 2 1.190 -0.428 -1.507 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.593 -0.699 -2.034 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.272 0.047 -2.625 1.00 0.00 C ATOM 0 H VAL A 2 2.074 -1.314 0.628 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.433 -1.497 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 2 1.258 0.366 -0.764 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.981 0.199 -2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.245 -0.979 -1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.558 -1.512 -2.759 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.700 0.932 -3.096 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.164 -0.743 -3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.706 0.293 -2.213 1.00 0.00 H new ATOM 34 N ARG A 3 1.764 -3.621 -1.705 1.00 0.00 N ATOM 35 CA ARG A 3 1.950 -4.782 -2.567 1.00 0.00 C ATOM 36 C ARG A 3 0.934 -5.872 -2.240 1.00 0.00 C ATOM 37 O ARG A 3 0.558 -6.663 -3.105 1.00 0.00 O ATOM 38 CB ARG A 3 3.370 -5.332 -2.418 1.00 0.00 C ATOM 39 CG ARG A 3 3.944 -5.891 -3.710 1.00 0.00 C ATOM 40 CD ARG A 3 5.439 -5.637 -3.810 1.00 0.00 C ATOM 41 NE ARG A 3 5.851 -5.331 -5.178 1.00 0.00 N ATOM 42 CZ ARG A 3 7.002 -4.739 -5.491 1.00 0.00 C ATOM 43 NH1 ARG A 3 7.857 -4.389 -4.538 1.00 0.00 N ATOM 44 NH2 ARG A 3 7.300 -4.498 -6.760 1.00 0.00 N ATOM 0 H ARG A 3 2.531 -3.451 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 3 1.796 -4.465 -3.598 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.022 -4.538 -2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.370 -6.116 -1.661 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.752 -6.963 -3.761 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.439 -5.435 -4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.711 -4.809 -3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.980 -6.514 -3.456 1.00 0.00 H new ATOM 0 HE ARG A 3 5.220 -5.586 -5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.634 -4.573 -3.560 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.737 -3.936 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.648 -4.766 -7.497 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.182 -4.045 -7.000 1.00 0.00 H new ATOM 58 N ALA A 4 0.493 -5.910 -0.986 1.00 0.00 N ATOM 59 CA ALA A 4 -0.478 -6.906 -0.549 1.00 0.00 C ATOM 60 C ALA A 4 -1.899 -6.345 -0.545 1.00 0.00 C ATOM 61 O ALA A 4 -2.845 -7.040 -0.176 1.00 0.00 O ATOM 62 CB ALA A 4 -0.112 -7.428 0.832 1.00 0.00 C ATOM 0 H ALA A 4 0.792 -5.263 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.451 -7.731 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.845 -8.171 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.877 -7.886 0.798 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.105 -6.602 1.543 1.00 0.00 H new ATOM 68 N CYS A 5 -2.045 -5.090 -0.959 1.00 0.00 N ATOM 69 CA CYS A 5 -3.355 -4.452 -1.001 1.00 0.00 C ATOM 70 C CYS A 5 -4.174 -4.965 -2.179 1.00 0.00 C ATOM 71 O CYS A 5 -3.628 -5.516 -3.135 1.00 0.00 O ATOM 72 CB CYS A 5 -3.214 -2.935 -1.107 1.00 0.00 C ATOM 73 SG CYS A 5 -4.745 -2.033 -0.723 1.00 0.00 S ATOM 0 H CYS A 5 -1.275 -4.497 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.872 -4.701 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.427 -2.603 -0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.894 -2.678 -2.117 1.00 0.00 H new ATOM 78 N SER A 6 -5.485 -4.767 -2.111 1.00 0.00 N ATOM 79 CA SER A 6 -6.379 -5.195 -3.178 1.00 0.00 C ATOM 80 C SER A 6 -7.121 -4.001 -3.777 1.00 0.00 C ATOM 81 O SER A 6 -8.147 -4.167 -4.436 1.00 0.00 O ATOM 82 CB SER A 6 -7.383 -6.222 -2.650 1.00 0.00 C ATOM 83 OG SER A 6 -8.095 -6.832 -3.712 1.00 0.00 O ATOM 0 H SER A 6 -5.952 -4.312 -1.327 1.00 0.00 H new ATOM 0 HA SER A 6 -5.777 -5.656 -3.961 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.859 -6.985 -2.074 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.083 -5.735 -1.971 1.00 0.00 H new ATOM 0 HG SER A 6 -8.378 -6.146 -4.352 1.00 0.00 H new ATOM 89 N LEU A 7 -6.599 -2.797 -3.544 1.00 0.00 N ATOM 90 CA LEU A 7 -7.222 -1.584 -4.064 1.00 0.00 C ATOM 91 C LEU A 7 -6.436 -1.023 -5.248 1.00 0.00 C ATOM 92 O LEU A 7 -5.208 -1.103 -5.282 1.00 0.00 O ATOM 93 CB LEU A 7 -7.326 -0.522 -2.967 1.00 0.00 C ATOM 94 CG LEU A 7 -8.194 -0.910 -1.767 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.515 -0.521 -0.461 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.566 -0.259 -1.871 1.00 0.00 C ATOM 0 H LEU A 7 -5.750 -2.638 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.223 -1.848 -4.406 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.322 -0.291 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.727 0.392 -3.405 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.323 -1.992 -1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.150 -0.806 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.557 -1.034 -0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.352 0.557 -0.443 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.171 -0.545 -1.010 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.454 0.825 -1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.057 -0.590 -2.786 1.00 0.00 H new ATOM 108 N PRO A 8 -7.138 -0.436 -6.235 1.00 0.00 N ATOM 109 CA PRO A 8 -6.502 0.147 -7.417 1.00 0.00 C ATOM 110 C PRO A 8 -5.919 1.531 -7.139 1.00 0.00 C ATOM 111 O PRO A 8 -5.172 2.075 -7.952 1.00 0.00 O ATOM 112 CB PRO A 8 -7.657 0.244 -8.410 1.00 0.00 C ATOM 113 CG PRO A 8 -8.863 0.452 -7.559 1.00 0.00 C ATOM 114 CD PRO A 8 -8.607 -0.290 -6.272 1.00 0.00 C ATOM 0 HA PRO A 8 -5.659 -0.448 -7.770 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.514 1.071 -9.105 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.744 -0.663 -9.007 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.027 1.513 -7.370 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.758 0.074 -8.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.975 0.266 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.106 -1.259 -6.263 1.00 0.00 H new ATOM 122 N HIS A 9 -6.263 2.094 -5.983 1.00 0.00 N ATOM 123 CA HIS A 9 -5.774 3.412 -5.593 1.00 0.00 C ATOM 124 C HIS A 9 -4.346 3.324 -5.081 1.00 0.00 C ATOM 125 O HIS A 9 -3.461 4.051 -5.531 1.00 0.00 O ATOM 126 CB HIS A 9 -6.666 4.007 -4.503 1.00 0.00 C ATOM 127 CG HIS A 9 -6.423 5.464 -4.266 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.303 6.451 -4.657 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.387 6.100 -3.669 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.819 7.632 -4.312 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.658 7.446 -3.711 1.00 0.00 N ATOM 0 H HIS A 9 -6.880 1.656 -5.299 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.798 4.055 -6.473 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.710 3.861 -4.778 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.502 3.463 -3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.511 5.636 -3.240 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.292 8.586 -4.491 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.059 8.183 -3.338 1.00 0.00 H new ATOM 140 N CYS A 10 -4.135 2.425 -4.130 1.00 0.00 N ATOM 141 CA CYS A 10 -2.821 2.227 -3.536 1.00 0.00 C ATOM 142 C CYS A 10 -1.837 1.684 -4.566 1.00 0.00 C ATOM 143 O CYS A 10 -0.629 1.888 -4.451 1.00 0.00 O ATOM 144 CB CYS A 10 -2.919 1.271 -2.346 1.00 0.00 C ATOM 145 SG CYS A 10 -4.396 1.518 -1.303 1.00 0.00 S ATOM 0 H CYS A 10 -4.862 1.818 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.454 3.192 -3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.918 0.246 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.029 1.387 -1.728 1.00 0.00 H new ATOM 150 N ARG A 11 -2.362 0.996 -5.577 1.00 0.00 N ATOM 151 CA ARG A 11 -1.525 0.432 -6.628 1.00 0.00 C ATOM 152 C ARG A 11 -1.093 1.515 -7.610 1.00 0.00 C ATOM 153 O ARG A 11 -1.726 1.716 -8.647 1.00 0.00 O ATOM 154 CB ARG A 11 -2.275 -0.677 -7.368 1.00 0.00 C ATOM 155 CG ARG A 11 -1.362 -1.721 -7.989 1.00 0.00 C ATOM 156 CD ARG A 11 -0.948 -1.333 -9.399 1.00 0.00 C ATOM 157 NE ARG A 11 0.387 -0.739 -9.434 1.00 0.00 N ATOM 158 CZ ARG A 11 1.507 -1.420 -9.207 1.00 0.00 C ATOM 159 NH1 ARG A 11 1.459 -2.717 -8.929 1.00 0.00 N ATOM 160 NH2 ARG A 11 2.680 -0.803 -9.259 1.00 0.00 N ATOM 0 H ARG A 11 -3.360 0.817 -5.689 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.634 0.007 -6.165 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.956 -1.169 -6.674 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.887 -0.230 -8.151 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.474 -1.844 -7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.871 -2.684 -8.011 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.969 -2.215 -10.039 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.670 -0.626 -9.807 1.00 0.00 H new ATOM 0 HE ARG A 11 0.464 0.256 -9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.560 -3.197 -8.889 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.321 -3.234 -8.756 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.723 0.193 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.539 -1.325 -9.085 1.00 0.00 H new ATOM 174 N THR A 12 -0.014 2.214 -7.274 1.00 0.00 N ATOM 175 CA THR A 12 0.500 3.282 -8.123 1.00 0.00 C ATOM 176 C THR A 12 2.016 3.175 -8.279 1.00 0.00 C ATOM 177 O THR A 12 2.511 2.656 -9.280 1.00 0.00 O ATOM 178 CB THR A 12 0.125 4.645 -7.537 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.283 4.786 -7.460 1.00 0.00 O ATOM 180 CG2 THR A 12 0.659 5.814 -8.338 1.00 0.00 C ATOM 0 H THR A 12 0.521 2.060 -6.420 1.00 0.00 H new ATOM 0 HA THR A 12 0.049 3.181 -9.110 1.00 0.00 H new ATOM 0 HB THR A 12 0.582 4.667 -6.548 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.610 4.358 -6.641 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.355 6.748 -7.865 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.747 5.763 -8.375 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.259 5.774 -9.351 1.00 0.00 H new ATOM 188 N MET A 13 2.749 3.668 -7.284 1.00 0.00 N ATOM 189 CA MET A 13 4.205 3.625 -7.312 1.00 0.00 C ATOM 190 C MET A 13 4.750 2.714 -6.213 1.00 0.00 C ATOM 191 O MET A 13 5.960 2.638 -6.009 1.00 0.00 O ATOM 192 CB MET A 13 4.780 5.034 -7.152 1.00 0.00 C ATOM 193 CG MET A 13 4.572 5.917 -8.372 1.00 0.00 C ATOM 194 SD MET A 13 5.734 5.550 -9.701 1.00 0.00 S ATOM 195 CE MET A 13 4.610 5.265 -11.065 1.00 0.00 C ATOM 0 H MET A 13 2.356 4.102 -6.449 1.00 0.00 H new ATOM 0 HA MET A 13 4.510 3.220 -8.277 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.319 5.510 -6.286 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.848 4.961 -6.944 1.00 0.00 H new ATOM 0 HG2 MET A 13 3.554 5.789 -8.739 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.677 6.962 -8.081 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.180 5.026 -11.963 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.948 4.434 -10.823 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.016 6.162 -11.241 1.00 0.00 H new ATOM 205 N LYS A 14 3.847 2.026 -5.509 1.00 0.00 N ATOM 206 CA LYS A 14 4.225 1.116 -4.429 1.00 0.00 C ATOM 207 C LYS A 14 4.509 1.882 -3.135 1.00 0.00 C ATOM 208 O LYS A 14 5.204 1.386 -2.248 1.00 0.00 O ATOM 209 CB LYS A 14 5.432 0.252 -4.841 1.00 0.00 C ATOM 210 CG LYS A 14 6.771 0.719 -4.284 1.00 0.00 C ATOM 211 CD LYS A 14 7.923 0.317 -5.190 1.00 0.00 C ATOM 212 CE LYS A 14 8.616 -0.939 -4.686 1.00 0.00 C ATOM 213 NZ LYS A 14 10.053 -0.975 -5.073 1.00 0.00 N ATOM 0 H LYS A 14 2.842 2.084 -5.671 1.00 0.00 H new ATOM 0 HA LYS A 14 3.383 0.450 -4.239 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.256 -0.773 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.493 0.234 -5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.760 1.803 -4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.922 0.293 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.551 0.148 -6.200 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.643 1.133 -5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.531 -0.989 -3.600 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.110 -1.818 -5.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.488 -1.847 -4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.134 -0.953 -6.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.542 -0.150 -4.670 1.00 0.00 H new ATOM 227 N ASN A 15 3.958 3.088 -3.031 1.00 0.00 N ATOM 228 CA ASN A 15 4.143 3.917 -1.851 1.00 0.00 C ATOM 229 C ASN A 15 3.497 3.270 -0.630 1.00 0.00 C ATOM 230 O ASN A 15 2.424 3.681 -0.190 1.00 0.00 O ATOM 231 CB ASN A 15 3.542 5.302 -2.090 1.00 0.00 C ATOM 232 CG ASN A 15 3.890 5.860 -3.457 1.00 0.00 C ATOM 233 OD1 ASN A 15 3.121 5.726 -4.409 1.00 0.00 O ATOM 234 ND2 ASN A 15 5.054 6.490 -3.561 1.00 0.00 N ATOM 0 H ASN A 15 3.378 3.512 -3.755 1.00 0.00 H new ATOM 0 HA ASN A 15 5.212 4.017 -1.661 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.458 5.246 -1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.899 5.987 -1.320 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.341 6.886 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.661 6.578 -2.746 1.00 0.00 H new ATOM 241 N VAL A 16 4.160 2.252 -0.091 1.00 0.00 N ATOM 242 CA VAL A 16 3.657 1.536 1.078 1.00 0.00 C ATOM 243 C VAL A 16 3.244 2.496 2.189 1.00 0.00 C ATOM 244 O VAL A 16 2.222 2.298 2.845 1.00 0.00 O ATOM 245 CB VAL A 16 4.707 0.555 1.629 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.102 -0.321 2.715 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.287 -0.294 0.508 1.00 0.00 C ATOM 0 H VAL A 16 5.050 1.903 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 16 2.781 0.977 0.747 1.00 0.00 H new ATOM 0 HB VAL A 16 5.519 1.132 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.859 -1.008 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.743 0.307 3.531 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.270 -0.890 2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.027 -0.981 0.918 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.488 -0.863 0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.762 0.353 -0.230 1.00 0.00 H new ATOM 257 N LEU A 17 4.045 3.537 2.397 1.00 0.00 N ATOM 258 CA LEU A 17 3.756 4.523 3.431 1.00 0.00 C ATOM 259 C LEU A 17 2.415 5.197 3.176 1.00 0.00 C ATOM 260 O LEU A 17 1.682 5.526 4.109 1.00 0.00 O ATOM 261 CB LEU A 17 4.867 5.572 3.494 1.00 0.00 C ATOM 262 CG LEU A 17 6.052 5.208 4.391 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.329 5.851 3.875 1.00 0.00 C ATOM 264 CD2 LEU A 17 5.781 5.632 5.827 1.00 0.00 C ATOM 0 H LEU A 17 4.896 3.718 1.865 1.00 0.00 H new ATOM 0 HA LEU A 17 3.706 4.005 4.389 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.236 5.749 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.440 6.511 3.846 1.00 0.00 H new ATOM 0 HG LEU A 17 6.181 4.126 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.161 5.581 4.525 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.530 5.499 2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.213 6.935 3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.633 5.366 6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.626 6.710 5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.889 5.124 6.194 1.00 0.00 H new ATOM 276 N ASN A 18 2.104 5.394 1.905 1.00 0.00 N ATOM 277 CA ASN A 18 0.851 6.023 1.508 1.00 0.00 C ATOM 278 C ASN A 18 -0.316 5.053 1.661 1.00 0.00 C ATOM 279 O ASN A 18 -1.453 5.464 1.890 1.00 0.00 O ATOM 280 CB ASN A 18 0.938 6.514 0.061 1.00 0.00 C ATOM 281 CG ASN A 18 0.734 8.012 -0.055 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.334 8.476 -0.453 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.762 8.778 0.293 1.00 0.00 N ATOM 0 H ASN A 18 2.705 5.126 1.125 1.00 0.00 H new ATOM 0 HA ASN A 18 0.678 6.877 2.163 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.912 6.250 -0.351 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.187 6.000 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.684 9.793 0.236 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.629 8.351 0.618 1.00 0.00 H new ATOM 290 N HIS A 19 -0.026 3.764 1.523 1.00 0.00 N ATOM 291 CA HIS A 19 -1.051 2.734 1.638 1.00 0.00 C ATOM 292 C HIS A 19 -1.389 2.459 3.104 1.00 0.00 C ATOM 293 O HIS A 19 -2.542 2.572 3.514 1.00 0.00 O ATOM 294 CB HIS A 19 -0.588 1.450 0.930 1.00 0.00 C ATOM 295 CG HIS A 19 -1.172 0.185 1.488 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.453 -0.214 1.195 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.609 -0.727 2.318 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.640 -1.343 1.844 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.551 -1.698 2.539 1.00 0.00 N ATOM 0 H HIS A 19 0.910 3.408 1.331 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.959 3.091 1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.847 1.519 -0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.499 1.390 0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.390 -0.695 2.727 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.557 -1.913 1.820 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.444 -2.530 3.120 1.00 0.00 H new ATOM 307 N MET A 20 -0.383 2.097 3.889 1.00 0.00 N ATOM 308 CA MET A 20 -0.591 1.808 5.304 1.00 0.00 C ATOM 309 C MET A 20 -1.221 2.995 6.029 1.00 0.00 C ATOM 310 O MET A 20 -1.827 2.835 7.088 1.00 0.00 O ATOM 311 CB MET A 20 0.733 1.431 5.971 1.00 0.00 C ATOM 312 CG MET A 20 1.284 0.090 5.516 1.00 0.00 C ATOM 313 SD MET A 20 2.857 -0.317 6.297 1.00 0.00 S ATOM 314 CE MET A 20 2.615 -2.053 6.663 1.00 0.00 C ATOM 0 H MET A 20 0.582 1.996 3.573 1.00 0.00 H new ATOM 0 HA MET A 20 -1.279 0.965 5.372 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.469 2.207 5.761 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.592 1.409 7.052 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.558 -0.692 5.741 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.413 0.103 4.434 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.537 -2.599 6.464 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.344 -2.169 7.712 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.816 -2.449 6.036 1.00 0.00 H new ATOM 324 N THR A 21 -1.076 4.183 5.454 1.00 0.00 N ATOM 325 CA THR A 21 -1.633 5.392 6.049 1.00 0.00 C ATOM 326 C THR A 21 -3.155 5.310 6.139 1.00 0.00 C ATOM 327 O THR A 21 -3.772 5.941 6.997 1.00 0.00 O ATOM 328 CB THR A 21 -1.212 6.619 5.233 1.00 0.00 C ATOM 329 OG1 THR A 21 -1.128 7.766 6.059 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.149 6.947 4.086 1.00 0.00 C ATOM 0 H THR A 21 -0.578 4.335 4.577 1.00 0.00 H new ATOM 0 HA THR A 21 -1.242 5.487 7.062 1.00 0.00 H new ATOM 0 HB THR A 21 -0.241 6.356 4.814 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.856 8.538 5.520 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.783 7.827 3.557 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.192 6.102 3.398 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.147 7.147 4.477 1.00 0.00 H new ATOM 338 N HIS A 22 -3.751 4.536 5.241 1.00 0.00 N ATOM 339 CA HIS A 22 -5.206 4.382 5.212 1.00 0.00 C ATOM 340 C HIS A 22 -5.628 2.920 5.262 1.00 0.00 C ATOM 341 O HIS A 22 -6.769 2.607 5.601 1.00 0.00 O ATOM 342 CB HIS A 22 -5.787 5.029 3.951 1.00 0.00 C ATOM 343 CG HIS A 22 -5.153 4.564 2.670 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.868 5.422 1.630 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.747 3.332 2.257 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.318 4.744 0.639 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.230 3.476 0.995 1.00 0.00 N ATOM 0 H HIS A 22 -3.255 4.006 4.525 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.595 4.880 6.100 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.856 4.822 3.910 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.675 6.111 4.027 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.819 2.412 2.819 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.994 5.158 -0.305 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.841 2.725 0.424 1.00 0.00 H new ATOM 356 N CYS A 23 -4.721 2.029 4.892 1.00 0.00 N ATOM 357 CA CYS A 23 -5.014 0.616 4.863 1.00 0.00 C ATOM 358 C CYS A 23 -4.428 -0.096 6.079 1.00 0.00 C ATOM 359 O CYS A 23 -3.564 0.444 6.771 1.00 0.00 O ATOM 360 CB CYS A 23 -4.437 0.042 3.579 1.00 0.00 C ATOM 361 SG CYS A 23 -5.621 -0.051 2.194 1.00 0.00 S ATOM 0 H CYS A 23 -3.771 2.268 4.607 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.093 0.465 4.894 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.587 0.651 3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.055 -0.959 3.782 1.00 0.00 H new ATOM 366 N GLN A 24 -4.903 -1.310 6.333 1.00 0.00 N ATOM 367 CA GLN A 24 -4.426 -2.096 7.465 1.00 0.00 C ATOM 368 C GLN A 24 -3.487 -3.205 7.001 1.00 0.00 C ATOM 369 O GLN A 24 -3.833 -4.000 6.127 1.00 0.00 O ATOM 370 CB GLN A 24 -5.607 -2.699 8.228 1.00 0.00 C ATOM 371 CG GLN A 24 -6.737 -1.713 8.478 1.00 0.00 C ATOM 372 CD GLN A 24 -7.512 -2.024 9.743 1.00 0.00 C ATOM 373 OE1 GLN A 24 -8.260 -2.999 9.804 1.00 0.00 O ATOM 374 NE2 GLN A 24 -7.336 -1.192 10.764 1.00 0.00 N ATOM 0 H GLN A 24 -5.618 -1.771 5.770 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.874 -1.431 8.129 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.995 -3.549 7.667 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.253 -3.083 9.185 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.327 -0.705 8.546 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.418 -1.723 7.627 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.706 -0.395 10.670 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.831 -1.350 11.642 1.00 0.00 H new ATOM 383 N ALA A 25 -2.297 -3.251 7.592 1.00 0.00 N ATOM 384 CA ALA A 25 -1.308 -4.262 7.239 1.00 0.00 C ATOM 385 C ALA A 25 -0.086 -4.174 8.147 1.00 0.00 C ATOM 386 O ALA A 25 1.044 -4.381 7.705 1.00 0.00 O ATOM 387 CB ALA A 25 -0.898 -4.112 5.782 1.00 0.00 C ATOM 0 H ALA A 25 -1.995 -2.600 8.317 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.761 -5.244 7.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.159 -4.873 5.532 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.773 -4.232 5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.467 -3.123 5.625 1.00 0.00 H new ATOM 393 N GLY A 26 -0.320 -3.864 9.418 1.00 0.00 N ATOM 394 CA GLY A 26 0.771 -3.754 10.367 1.00 0.00 C ATOM 395 C GLY A 26 1.463 -5.081 10.613 1.00 0.00 C ATOM 396 O GLY A 26 1.916 -5.735 9.674 1.00 0.00 O ATOM 0 H GLY A 26 -1.246 -3.687 9.807 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.499 -3.032 9.997 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.389 -3.367 11.311 1.00 0.00 H new ATOM 400 N LYS A 27 1.545 -5.478 11.879 1.00 0.00 N ATOM 401 CA LYS A 27 2.186 -6.735 12.245 1.00 0.00 C ATOM 402 C LYS A 27 1.310 -7.534 13.204 1.00 0.00 C ATOM 403 O LYS A 27 1.013 -8.707 12.895 1.00 0.00 O ATOM 404 CB LYS A 27 3.550 -6.468 12.885 1.00 0.00 C ATOM 405 CG LYS A 27 4.326 -7.733 13.212 1.00 0.00 C ATOM 406 CD LYS A 27 5.245 -8.134 12.069 1.00 0.00 C ATOM 407 CE LYS A 27 4.595 -9.171 11.169 1.00 0.00 C ATOM 408 NZ LYS A 27 4.842 -10.558 11.649 1.00 0.00 N ATOM 409 OXT LYS A 27 0.928 -6.980 14.256 1.00 1.00 O ATOM 0 H LYS A 27 1.176 -4.947 12.668 1.00 0.00 H new ATOM 0 HA LYS A 27 2.326 -7.320 11.336 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.144 -5.851 12.211 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.407 -5.893 13.800 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.915 -7.577 14.116 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.629 -8.545 13.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.504 -7.252 11.482 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.176 -8.533 12.472 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.521 -8.989 11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.981 -9.064 10.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.382 -11.235 11.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.866 -10.741 11.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.452 -10.669 12.607 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.250 -0.078 0.339 1.00 1.00 ZN