USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 250 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 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -135:sc= -0.963 (180deg=-0.14) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 137:sc= -3.12 (180deg=-4.12!) USER MOD Set 2.1: A 17 ASN :FLIP amide:sc= -0.128 F(o=-1.9,f=-0.5) USER MOD Set 2.2: A 20 THR OG1 : rot -160:sc= -0.37 USER MOD Single : A 1 LYS N :NH3+ -120:sc= -0.512 (180deg=-0.889) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.32 K(o=-0.32,f=-0.94) USER MOD Single : A 6 GLN : amide:sc= -0.42 K(o=-0.42,f=-1.3!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -120:sc=-0.000794 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -85:sc= 0.444 USER MOD Single : A 19 LYS NZ :NH3+ -125:sc= -2.12 (180deg=-4.9!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -121:sc= 0.432 (180deg=-0.137) USER MOD Single : A 27 SER OG : rot -87:sc= 1.01 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.106 10.103 -2.383 1.00 0.00 N ATOM 2 CA LYS A 1 -10.872 10.943 -2.437 1.00 0.00 C ATOM 3 C LYS A 1 -9.801 10.363 -1.492 1.00 0.00 C ATOM 4 O LYS A 1 -9.083 11.083 -0.827 1.00 0.00 O ATOM 5 CB LYS A 1 -11.240 12.386 -2.018 1.00 0.00 C ATOM 6 CG LYS A 1 -12.158 13.018 -3.098 1.00 0.00 C ATOM 7 CD LYS A 1 -12.712 14.383 -2.624 1.00 0.00 C ATOM 8 CE LYS A 1 -13.737 14.187 -1.483 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.323 15.508 -1.116 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.309 9.724 -3.330 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.962 9.316 -1.718 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.907 10.684 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.466 10.949 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.747 12.378 -1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.336 12.983 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.599 13.150 -4.024 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.985 12.343 -3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.893 15.014 -2.280 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.184 14.900 -3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.524 13.502 -1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.252 13.738 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.013 15.380 -0.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.567 16.147 -0.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.799 15.919 -1.945 1.00 0.00 H new ATOM 25 N THR A 2 -9.738 9.055 -1.476 1.00 0.00 N ATOM 26 CA THR A 2 -8.756 8.321 -0.616 1.00 0.00 C ATOM 27 C THR A 2 -8.039 7.258 -1.467 1.00 0.00 C ATOM 28 O THR A 2 -8.392 7.023 -2.608 1.00 0.00 O ATOM 29 CB THR A 2 -9.538 7.674 0.557 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.191 8.776 1.178 1.00 0.00 O ATOM 31 CG2 THR A 2 -8.634 7.084 1.659 1.00 0.00 C ATOM 0 H THR A 2 -10.340 8.451 -2.036 1.00 0.00 H new ATOM 0 HA THR A 2 -8.000 8.994 -0.212 1.00 0.00 H new ATOM 0 HB THR A 2 -10.164 6.872 0.166 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.718 8.457 1.940 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.253 6.650 2.444 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.996 6.311 1.231 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.013 7.874 2.082 1.00 0.00 H new ATOM 39 N TYR A 3 -7.045 6.651 -0.872 1.00 0.00 N ATOM 40 CA TYR A 3 -6.240 5.587 -1.555 1.00 0.00 C ATOM 41 C TYR A 3 -6.270 4.272 -0.765 1.00 0.00 C ATOM 42 O TYR A 3 -6.304 4.283 0.447 1.00 0.00 O ATOM 43 CB TYR A 3 -4.792 6.097 -1.701 1.00 0.00 C ATOM 44 CG TYR A 3 -4.740 7.107 -2.858 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.307 8.365 -2.745 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.126 6.758 -4.045 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.258 9.248 -3.801 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.077 7.643 -5.098 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.643 8.893 -4.983 1.00 0.00 C ATOM 50 OH TYR A 3 -4.591 9.777 -6.040 1.00 0.00 O ATOM 0 H TYR A 3 -6.748 6.852 0.083 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.668 5.381 -2.536 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.461 6.566 -0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.116 5.264 -1.895 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.790 8.656 -1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.679 5.780 -4.148 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.705 10.226 -3.702 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.592 7.356 -6.019 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.120 9.361 -6.792 1.00 0.00 H new ATOM 60 N GLN A 4 -6.254 3.175 -1.480 1.00 0.00 N ATOM 61 CA GLN A 4 -6.281 1.817 -0.842 1.00 0.00 C ATOM 62 C GLN A 4 -5.260 0.872 -1.489 1.00 0.00 C ATOM 63 O GLN A 4 -4.803 1.106 -2.590 1.00 0.00 O ATOM 64 CB GLN A 4 -7.732 1.292 -0.978 1.00 0.00 C ATOM 65 CG GLN A 4 -7.851 -0.194 -0.585 1.00 0.00 C ATOM 66 CD GLN A 4 -9.330 -0.556 -0.406 1.00 0.00 C ATOM 67 OE1 GLN A 4 -10.171 -0.273 -1.237 1.00 0.00 O ATOM 68 NE2 GLN A 4 -9.677 -1.191 0.680 1.00 0.00 N ATOM 0 H GLN A 4 -6.223 3.161 -2.499 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.996 1.873 0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.393 1.887 -0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.069 1.423 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.402 -0.822 -1.354 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.305 -0.382 0.339 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -8.973 -1.429 1.378 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.652 -1.449 0.830 1.00 0.00 H new ATOM 77 N CYS A 5 -4.946 -0.175 -0.769 1.00 0.00 N ATOM 78 CA CYS A 5 -3.969 -1.200 -1.245 1.00 0.00 C ATOM 79 C CYS A 5 -4.710 -2.418 -1.804 1.00 0.00 C ATOM 80 O CYS A 5 -5.725 -2.823 -1.269 1.00 0.00 O ATOM 81 CB CYS A 5 -3.102 -1.650 -0.076 1.00 0.00 C ATOM 82 SG CYS A 5 -1.851 -2.893 -0.468 1.00 0.00 S ATOM 0 H CYS A 5 -5.337 -0.366 0.153 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.351 -0.760 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.602 -0.776 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.752 -2.047 0.704 1.00 0.00 H new ATOM 87 N GLN A 6 -4.160 -2.961 -2.862 1.00 0.00 N ATOM 88 CA GLN A 6 -4.762 -4.159 -3.528 1.00 0.00 C ATOM 89 C GLN A 6 -3.761 -5.323 -3.465 1.00 0.00 C ATOM 90 O GLN A 6 -3.532 -6.038 -4.421 1.00 0.00 O ATOM 91 CB GLN A 6 -5.093 -3.777 -4.994 1.00 0.00 C ATOM 92 CG GLN A 6 -6.063 -2.561 -5.079 1.00 0.00 C ATOM 93 CD GLN A 6 -7.421 -2.878 -4.432 1.00 0.00 C ATOM 94 OE1 GLN A 6 -7.551 -2.989 -3.230 1.00 0.00 O ATOM 95 NE2 GLN A 6 -8.465 -3.034 -5.197 1.00 0.00 N ATOM 0 H GLN A 6 -3.305 -2.619 -3.300 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.678 -4.474 -3.027 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.170 -3.541 -5.524 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -5.541 -4.633 -5.499 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -5.614 -1.701 -4.583 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.212 -2.285 -6.123 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.374 -2.944 -6.209 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.373 -3.246 -4.784 1.00 0.00 H new ATOM 104 N TYR A 7 -3.197 -5.454 -2.292 1.00 0.00 N ATOM 105 CA TYR A 7 -2.194 -6.520 -1.982 1.00 0.00 C ATOM 106 C TYR A 7 -2.664 -7.206 -0.699 1.00 0.00 C ATOM 107 O TYR A 7 -2.691 -8.419 -0.616 1.00 0.00 O ATOM 108 CB TYR A 7 -0.803 -5.896 -1.755 1.00 0.00 C ATOM 109 CG TYR A 7 -0.245 -5.341 -3.078 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.273 -6.196 -4.035 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.250 -3.984 -3.330 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.774 -5.697 -5.220 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.251 -3.487 -4.511 1.00 0.00 C ATOM 114 CZ TYR A 7 0.767 -4.338 -5.466 1.00 0.00 C ATOM 115 OH TYR A 7 1.276 -3.839 -6.650 1.00 0.00 O ATOM 0 H TYR A 7 -3.399 -4.840 -1.503 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.114 -7.228 -2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.871 -5.097 -1.017 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.122 -6.645 -1.351 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.285 -7.261 -3.853 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.651 -3.305 -2.592 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.174 -6.374 -5.960 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.240 -2.422 -4.692 1.00 0.00 H new ATOM 0 HH TYR A 7 1.190 -2.863 -6.657 1.00 0.00 H new ATOM 125 N CYS A 8 -3.021 -6.385 0.262 1.00 0.00 N ATOM 126 CA CYS A 8 -3.505 -6.905 1.578 1.00 0.00 C ATOM 127 C CYS A 8 -4.954 -6.468 1.844 1.00 0.00 C ATOM 128 O CYS A 8 -5.770 -7.321 2.132 1.00 0.00 O ATOM 129 CB CYS A 8 -2.573 -6.380 2.678 1.00 0.00 C ATOM 130 SG CYS A 8 -2.392 -4.590 2.861 1.00 0.00 S ATOM 0 H CYS A 8 -2.997 -5.368 0.188 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.492 -7.995 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.924 -6.778 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.582 -6.799 2.503 1.00 0.00 H new ATOM 135 N GLU A 9 -5.213 -5.179 1.733 1.00 0.00 N ATOM 136 CA GLU A 9 -6.572 -4.549 1.956 1.00 0.00 C ATOM 137 C GLU A 9 -6.467 -3.125 2.529 1.00 0.00 C ATOM 138 O GLU A 9 -7.244 -2.274 2.142 1.00 0.00 O ATOM 139 CB GLU A 9 -7.465 -5.357 2.965 1.00 0.00 C ATOM 140 CG GLU A 9 -6.769 -5.532 4.359 1.00 0.00 C ATOM 141 CD GLU A 9 -7.563 -6.463 5.308 1.00 0.00 C ATOM 142 OE1 GLU A 9 -8.623 -6.940 4.930 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.040 -6.648 6.395 1.00 0.00 O ATOM 0 H GLU A 9 -4.496 -4.498 1.482 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.026 -4.544 0.965 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.417 -4.843 3.098 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.688 -6.338 2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.768 -5.937 4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.652 -4.555 4.828 1.00 0.00 H new ATOM 150 N LEU A 10 -5.534 -2.937 3.433 1.00 0.00 N ATOM 151 CA LEU A 10 -5.269 -1.619 4.113 1.00 0.00 C ATOM 152 C LEU A 10 -5.584 -0.347 3.301 1.00 0.00 C ATOM 153 O LEU A 10 -5.551 -0.346 2.088 1.00 0.00 O ATOM 154 CB LEU A 10 -3.771 -1.639 4.551 1.00 0.00 C ATOM 155 CG LEU A 10 -3.337 -0.289 5.221 1.00 0.00 C ATOM 156 CD1 LEU A 10 -2.229 -0.559 6.256 1.00 0.00 C ATOM 157 CD2 LEU A 10 -2.723 0.659 4.151 1.00 0.00 C ATOM 0 H LEU A 10 -4.912 -3.683 3.745 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.964 -1.544 4.949 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.609 -2.459 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.142 -1.831 3.682 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.215 0.159 5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.928 0.380 6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.604 -1.239 7.021 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.369 -1.010 5.760 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.424 1.595 4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.851 0.184 3.702 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.464 0.863 3.378 1.00 0.00 H new ATOM 169 N ARG A 11 -5.874 0.708 4.025 1.00 0.00 N ATOM 170 CA ARG A 11 -6.198 2.024 3.397 1.00 0.00 C ATOM 171 C ARG A 11 -5.176 3.078 3.851 1.00 0.00 C ATOM 172 O ARG A 11 -4.609 2.992 4.924 1.00 0.00 O ATOM 173 CB ARG A 11 -7.624 2.429 3.816 1.00 0.00 C ATOM 174 CG ARG A 11 -8.612 1.420 3.204 1.00 0.00 C ATOM 175 CD ARG A 11 -10.044 1.849 3.534 1.00 0.00 C ATOM 176 NE ARG A 11 -10.957 0.890 2.851 1.00 0.00 N ATOM 177 CZ ARG A 11 -11.756 1.320 1.914 1.00 0.00 C ATOM 178 NH1 ARG A 11 -11.248 1.603 0.745 1.00 0.00 N ATOM 179 NH2 ARG A 11 -13.026 1.452 2.170 1.00 0.00 N ATOM 0 H ARG A 11 -5.900 0.710 5.045 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.150 1.949 2.311 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.713 2.436 4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.849 3.438 3.471 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.475 1.369 2.124 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.420 0.422 3.597 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.211 1.839 4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.229 2.867 3.192 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.957 -0.095 3.114 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.248 1.486 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.851 1.941 -0.005 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.386 1.220 3.096 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.660 1.787 1.445 1.00 0.00 H new ATOM 193 N SER A 12 -4.993 4.042 2.991 1.00 0.00 N ATOM 194 CA SER A 12 -4.048 5.181 3.206 1.00 0.00 C ATOM 195 C SER A 12 -4.852 6.483 3.069 1.00 0.00 C ATOM 196 O SER A 12 -6.064 6.456 3.141 1.00 0.00 O ATOM 197 CB SER A 12 -2.937 5.102 2.136 1.00 0.00 C ATOM 198 OG SER A 12 -2.287 3.861 2.367 1.00 0.00 O ATOM 0 H SER A 12 -5.487 4.089 2.100 1.00 0.00 H new ATOM 0 HA SER A 12 -3.584 5.144 4.192 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.355 5.147 1.130 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.240 5.935 2.229 1.00 0.00 H new ATOM 0 HG SER A 12 -1.341 4.020 2.568 1.00 0.00 H new ATOM 204 N ALA A 13 -4.163 7.582 2.879 1.00 0.00 N ATOM 205 CA ALA A 13 -4.847 8.905 2.730 1.00 0.00 C ATOM 206 C ALA A 13 -4.735 9.342 1.269 1.00 0.00 C ATOM 207 O ALA A 13 -5.736 9.459 0.591 1.00 0.00 O ATOM 208 CB ALA A 13 -4.163 9.925 3.653 1.00 0.00 C ATOM 0 H ALA A 13 -3.145 7.619 2.820 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.899 8.834 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.654 10.893 3.552 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.236 9.587 4.687 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.113 10.020 3.376 1.00 0.00 H new ATOM 214 N ASP A 14 -3.521 9.562 0.833 1.00 0.00 N ATOM 215 CA ASP A 14 -3.265 9.993 -0.575 1.00 0.00 C ATOM 216 C ASP A 14 -2.284 9.012 -1.241 1.00 0.00 C ATOM 217 O ASP A 14 -1.729 8.145 -0.592 1.00 0.00 O ATOM 218 CB ASP A 14 -2.674 11.427 -0.553 1.00 0.00 C ATOM 219 CG ASP A 14 -2.362 11.881 -1.993 1.00 0.00 C ATOM 220 OD1 ASP A 14 -3.318 12.159 -2.699 1.00 0.00 O ATOM 221 OD2 ASP A 14 -1.184 11.910 -2.310 1.00 0.00 O ATOM 0 H ASP A 14 -2.682 9.459 1.403 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.192 9.995 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.381 12.115 -0.089 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.766 11.448 0.050 1.00 0.00 H new ATOM 226 N SER A 15 -2.112 9.181 -2.530 1.00 0.00 N ATOM 227 CA SER A 15 -1.187 8.324 -3.336 1.00 0.00 C ATOM 228 C SER A 15 0.152 8.227 -2.592 1.00 0.00 C ATOM 229 O SER A 15 0.672 7.157 -2.348 1.00 0.00 O ATOM 230 CB SER A 15 -1.004 8.976 -4.714 1.00 0.00 C ATOM 231 OG SER A 15 -0.224 8.044 -5.448 1.00 0.00 O ATOM 0 H SER A 15 -2.590 9.900 -3.073 1.00 0.00 H new ATOM 0 HA SER A 15 -1.589 7.320 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.964 9.158 -5.197 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.500 9.939 -4.634 1.00 0.00 H new ATOM 0 HG SER A 15 -0.063 8.391 -6.350 1.00 0.00 H new ATOM 237 N SER A 16 0.656 9.390 -2.265 1.00 0.00 N ATOM 238 CA SER A 16 1.949 9.538 -1.528 1.00 0.00 C ATOM 239 C SER A 16 2.069 8.530 -0.371 1.00 0.00 C ATOM 240 O SER A 16 3.050 7.820 -0.245 1.00 0.00 O ATOM 241 CB SER A 16 2.031 10.981 -1.000 1.00 0.00 C ATOM 242 OG SER A 16 0.826 11.203 -0.275 1.00 0.00 O ATOM 0 H SER A 16 0.206 10.278 -2.488 1.00 0.00 H new ATOM 0 HA SER A 16 2.776 9.331 -2.207 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.902 11.113 -0.358 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.129 11.692 -1.821 1.00 0.00 H new ATOM 0 HG SER A 16 0.117 11.477 -0.894 1.00 0.00 H new ATOM 248 N ASN A 17 1.044 8.496 0.445 1.00 0.00 N ATOM 249 CA ASN A 17 1.050 7.562 1.605 1.00 0.00 C ATOM 250 C ASN A 17 0.953 6.108 1.123 1.00 0.00 C ATOM 251 O ASN A 17 1.715 5.274 1.564 1.00 0.00 O ATOM 252 CB ASN A 17 -0.136 7.873 2.525 1.00 0.00 C ATOM 253 CG ASN A 17 -0.076 6.958 3.766 1.00 0.00 C ATOM 254 OD1 ASN A 17 1.035 6.327 4.063 1.00 0.00 O flip ATOM 255 ND2 ASN A 17 -1.047 6.819 4.483 1.00 0.00 N flip ATOM 0 H ASN A 17 0.208 9.074 0.356 1.00 0.00 H new ATOM 0 HA ASN A 17 1.984 7.692 2.152 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.110 8.919 2.829 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.074 7.720 1.992 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.917 7.304 4.263 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.992 6.217 5.305 1.00 0.00 H new ATOM 262 N LEU A 18 0.016 5.836 0.245 1.00 0.00 N ATOM 263 CA LEU A 18 -0.153 4.440 -0.293 1.00 0.00 C ATOM 264 C LEU A 18 1.255 3.925 -0.658 1.00 0.00 C ATOM 265 O LEU A 18 1.624 2.838 -0.265 1.00 0.00 O ATOM 266 CB LEU A 18 -1.080 4.494 -1.544 1.00 0.00 C ATOM 267 CG LEU A 18 -1.781 3.123 -1.862 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.479 3.211 -3.241 1.00 0.00 C ATOM 269 CD2 LEU A 18 -0.834 1.918 -1.867 1.00 0.00 C ATOM 0 H LEU A 18 -0.643 6.521 -0.126 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.611 3.770 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.843 5.256 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.493 4.803 -2.409 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.495 2.957 -1.056 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.966 2.261 -3.464 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.225 4.005 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.738 3.428 -4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.398 1.013 -2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.063 2.065 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.367 1.818 -0.887 1.00 0.00 H new ATOM 281 N LYS A 19 1.998 4.713 -1.402 1.00 0.00 N ATOM 282 CA LYS A 19 3.390 4.311 -1.799 1.00 0.00 C ATOM 283 C LYS A 19 4.127 3.862 -0.528 1.00 0.00 C ATOM 284 O LYS A 19 4.629 2.759 -0.488 1.00 0.00 O ATOM 285 CB LYS A 19 4.119 5.502 -2.421 1.00 0.00 C ATOM 286 CG LYS A 19 3.499 5.825 -3.798 1.00 0.00 C ATOM 287 CD LYS A 19 4.090 7.126 -4.410 1.00 0.00 C ATOM 288 CE LYS A 19 5.633 7.074 -4.504 1.00 0.00 C ATOM 289 NZ LYS A 19 6.245 7.310 -3.162 1.00 0.00 N ATOM 0 H LYS A 19 1.699 5.623 -1.754 1.00 0.00 H new ATOM 0 HA LYS A 19 3.358 3.504 -2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.046 6.369 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.179 5.275 -2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.673 4.992 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.419 5.931 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.671 7.281 -5.404 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.793 7.980 -3.802 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.948 6.104 -4.889 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.986 7.826 -5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.918 8.101 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.498 7.541 -2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.746 6.452 -2.853 1.00 0.00 H new ATOM 303 N THR A 20 4.168 4.745 0.451 1.00 0.00 N ATOM 304 CA THR A 20 4.836 4.476 1.774 1.00 0.00 C ATOM 305 C THR A 20 4.523 3.038 2.201 1.00 0.00 C ATOM 306 O THR A 20 5.401 2.236 2.458 1.00 0.00 O ATOM 307 CB THR A 20 4.295 5.430 2.891 1.00 0.00 C ATOM 308 OG1 THR A 20 4.110 6.705 2.290 1.00 0.00 O ATOM 309 CG2 THR A 20 5.364 5.671 3.975 1.00 0.00 C ATOM 0 H THR A 20 3.751 5.673 0.383 1.00 0.00 H new ATOM 0 HA THR A 20 5.907 4.638 1.651 1.00 0.00 H new ATOM 0 HB THR A 20 3.395 4.990 3.320 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.083 7.394 2.986 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.963 6.337 4.739 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.641 4.720 4.431 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.245 6.126 3.522 1.00 0.00 H new ATOM 317 N HIS A 21 3.235 2.785 2.252 1.00 0.00 N ATOM 318 CA HIS A 21 2.737 1.438 2.648 1.00 0.00 C ATOM 319 C HIS A 21 3.406 0.369 1.765 1.00 0.00 C ATOM 320 O HIS A 21 4.199 -0.401 2.271 1.00 0.00 O ATOM 321 CB HIS A 21 1.192 1.442 2.495 1.00 0.00 C ATOM 322 CG HIS A 21 0.647 0.041 2.724 1.00 0.00 C ATOM 323 ND1 HIS A 21 0.517 -0.553 3.863 1.00 0.00 N ATOM 324 CD2 HIS A 21 0.200 -0.873 1.797 1.00 0.00 C ATOM 325 CE1 HIS A 21 0.031 -1.740 3.677 1.00 0.00 C ATOM 326 NE2 HIS A 21 -0.177 -1.972 2.409 1.00 0.00 N ATOM 0 H HIS A 21 2.506 3.464 2.033 1.00 0.00 H new ATOM 0 HA HIS A 21 2.987 1.204 3.683 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.749 2.136 3.209 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.917 1.791 1.500 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.759 -0.151 4.768 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.165 -0.711 0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.175 -2.446 4.468 1.00 0.00 H new ATOM 334 N ILE A 22 3.069 0.363 0.497 1.00 0.00 N ATOM 335 CA ILE A 22 3.642 -0.618 -0.482 1.00 0.00 C ATOM 336 C ILE A 22 5.135 -0.850 -0.215 1.00 0.00 C ATOM 337 O ILE A 22 5.520 -1.926 0.183 1.00 0.00 O ATOM 338 CB ILE A 22 3.460 -0.086 -1.941 1.00 0.00 C ATOM 339 CG1 ILE A 22 1.970 0.205 -2.279 1.00 0.00 C ATOM 340 CG2 ILE A 22 4.060 -1.091 -2.966 1.00 0.00 C ATOM 341 CD1 ILE A 22 1.066 -1.023 -2.076 1.00 0.00 C ATOM 0 H ILE A 22 2.401 1.016 0.088 1.00 0.00 H new ATOM 0 HA ILE A 22 3.111 -1.562 -0.363 1.00 0.00 H new ATOM 0 HB ILE A 22 3.999 0.859 -2.008 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.612 1.022 -1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.895 0.540 -3.314 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.925 -0.705 -3.976 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.124 -1.222 -2.767 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.553 -2.051 -2.874 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.038 -0.763 -2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.403 -1.834 -2.722 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.116 -1.344 -1.035 1.00 0.00 H new ATOM 353 N LYS A 23 5.905 0.181 -0.440 1.00 0.00 N ATOM 354 CA LYS A 23 7.383 0.144 -0.240 1.00 0.00 C ATOM 355 C LYS A 23 7.836 -0.692 0.956 1.00 0.00 C ATOM 356 O LYS A 23 8.674 -1.559 0.801 1.00 0.00 O ATOM 357 CB LYS A 23 7.878 1.606 -0.100 1.00 0.00 C ATOM 358 CG LYS A 23 7.847 2.310 -1.482 1.00 0.00 C ATOM 359 CD LYS A 23 8.976 1.735 -2.385 1.00 0.00 C ATOM 360 CE LYS A 23 8.977 2.421 -3.759 1.00 0.00 C ATOM 361 NZ LYS A 23 7.744 2.064 -4.523 1.00 0.00 N ATOM 0 H LYS A 23 5.555 1.082 -0.767 1.00 0.00 H new ATOM 0 HA LYS A 23 7.823 -0.350 -1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.248 2.146 0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.891 1.619 0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.877 2.161 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.979 3.385 -1.357 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.943 1.877 -1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.837 0.661 -2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.033 3.502 -3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.861 2.120 -4.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.999 1.827 -5.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.284 1.245 -4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.089 2.872 -4.522 1.00 0.00 H new ATOM 375 N THR A 24 7.268 -0.411 2.106 1.00 0.00 N ATOM 376 CA THR A 24 7.659 -1.184 3.331 1.00 0.00 C ATOM 377 C THR A 24 6.605 -2.170 3.876 1.00 0.00 C ATOM 378 O THR A 24 6.448 -2.317 5.074 1.00 0.00 O ATOM 379 CB THR A 24 8.042 -0.146 4.417 1.00 0.00 C ATOM 380 OG1 THR A 24 6.861 0.618 4.640 1.00 0.00 O ATOM 381 CG2 THR A 24 9.079 0.883 3.903 1.00 0.00 C ATOM 0 H THR A 24 6.560 0.309 2.250 1.00 0.00 H new ATOM 0 HA THR A 24 8.488 -1.833 3.049 1.00 0.00 H new ATOM 0 HB THR A 24 8.444 -0.671 5.283 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.036 1.298 5.324 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.316 1.589 4.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.987 0.363 3.597 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.665 1.422 3.051 1.00 0.00 H new ATOM 389 N LYS A 25 5.904 -2.816 2.980 1.00 0.00 N ATOM 390 CA LYS A 25 4.853 -3.815 3.367 1.00 0.00 C ATOM 391 C LYS A 25 4.834 -4.959 2.349 1.00 0.00 C ATOM 392 O LYS A 25 4.623 -6.107 2.693 1.00 0.00 O ATOM 393 CB LYS A 25 3.463 -3.126 3.412 1.00 0.00 C ATOM 394 CG LYS A 25 3.368 -2.183 4.646 1.00 0.00 C ATOM 395 CD LYS A 25 3.337 -3.005 5.965 1.00 0.00 C ATOM 396 CE LYS A 25 3.303 -2.055 7.180 1.00 0.00 C ATOM 397 NZ LYS A 25 4.601 -1.335 7.329 1.00 0.00 N ATOM 0 H LYS A 25 6.016 -2.693 1.974 1.00 0.00 H new ATOM 0 HA LYS A 25 5.083 -4.216 4.354 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.302 -2.556 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.677 -3.880 3.460 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.219 -1.502 4.656 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.470 -1.570 4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.462 -3.655 5.977 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.214 -3.650 6.022 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.494 -1.334 7.061 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.092 -2.624 8.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.010 -1.546 8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.258 -1.645 6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.441 -0.311 7.245 1.00 0.00 H new ATOM 411 N HIS A 26 5.055 -4.580 1.119 1.00 0.00 N ATOM 412 CA HIS A 26 5.077 -5.531 -0.034 1.00 0.00 C ATOM 413 C HIS A 26 6.397 -5.281 -0.768 1.00 0.00 C ATOM 414 O HIS A 26 7.216 -6.170 -0.867 1.00 0.00 O ATOM 415 CB HIS A 26 3.864 -5.229 -0.939 1.00 0.00 C ATOM 416 CG HIS A 26 2.579 -5.256 -0.101 1.00 0.00 C ATOM 417 ND1 HIS A 26 2.123 -6.289 0.526 1.00 0.00 N ATOM 418 CD2 HIS A 26 1.658 -4.256 0.172 1.00 0.00 C ATOM 419 CE1 HIS A 26 1.023 -5.987 1.139 1.00 0.00 C ATOM 420 NE2 HIS A 26 0.699 -4.732 0.942 1.00 0.00 N ATOM 0 H HIS A 26 5.228 -3.610 0.855 1.00 0.00 H new ATOM 0 HA HIS A 26 5.013 -6.574 0.275 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.983 -4.253 -1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.803 -5.965 -1.741 1.00 0.00 H new ATOM 0 HD1 HIS A 26 2.565 -7.208 0.537 1.00 0.00 H new ATOM 0 HD2 HIS A 26 1.717 -3.241 -0.191 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.447 -6.679 1.735 1.00 0.00 H new ATOM 428 N SER A 27 6.504 -4.055 -1.237 1.00 0.00 N ATOM 429 CA SER A 27 7.659 -3.463 -2.004 1.00 0.00 C ATOM 430 C SER A 27 7.190 -2.993 -3.387 1.00 0.00 C ATOM 431 O SER A 27 7.685 -2.001 -3.887 1.00 0.00 O ATOM 432 CB SER A 27 8.835 -4.475 -2.244 1.00 0.00 C ATOM 433 OG SER A 27 8.339 -5.503 -3.097 1.00 0.00 O ATOM 0 H SER A 27 5.756 -3.375 -1.101 1.00 0.00 H new ATOM 0 HA SER A 27 8.023 -2.640 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.687 -3.973 -2.702 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.182 -4.893 -1.299 1.00 0.00 H new ATOM 0 HG SER A 27 7.922 -6.205 -2.555 1.00 0.00 H new ATOM 439 N LYS A 28 6.262 -3.754 -3.919 1.00 0.00 N ATOM 440 CA LYS A 28 5.607 -3.559 -5.260 1.00 0.00 C ATOM 441 C LYS A 28 6.293 -4.658 -6.076 1.00 0.00 C ATOM 442 O LYS A 28 6.994 -4.392 -7.032 1.00 0.00 O ATOM 443 CB LYS A 28 5.909 -2.140 -5.878 1.00 0.00 C ATOM 444 CG LYS A 28 5.074 -1.942 -7.167 1.00 0.00 C ATOM 445 CD LYS A 28 5.347 -0.560 -7.837 1.00 0.00 C ATOM 446 CE LYS A 28 4.752 0.632 -7.039 1.00 0.00 C ATOM 447 NZ LYS A 28 5.501 0.888 -5.775 1.00 0.00 N ATOM 0 H LYS A 28 5.902 -4.575 -3.432 1.00 0.00 H new ATOM 0 HA LYS A 28 4.519 -3.612 -5.226 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.670 -1.360 -5.155 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.971 -2.050 -6.104 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.305 -2.739 -7.874 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.014 -2.025 -6.928 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.423 -0.419 -7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.928 -0.561 -8.843 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.770 1.528 -7.659 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.707 0.427 -6.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.639 1.912 -5.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.960 0.514 -4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.427 0.417 -5.819 1.00 0.00 H new ATOM 461 N GLU A 29 6.044 -5.874 -5.646 1.00 0.00 N ATOM 462 CA GLU A 29 6.618 -7.107 -6.282 1.00 0.00 C ATOM 463 C GLU A 29 7.979 -6.878 -6.977 1.00 0.00 C ATOM 464 O GLU A 29 8.142 -7.142 -8.153 1.00 0.00 O ATOM 465 CB GLU A 29 5.566 -7.658 -7.294 1.00 0.00 C ATOM 466 CG GLU A 29 5.153 -6.581 -8.342 1.00 0.00 C ATOM 467 CD GLU A 29 4.215 -7.138 -9.441 1.00 0.00 C ATOM 468 OE1 GLU A 29 3.912 -8.322 -9.429 1.00 0.00 O ATOM 469 OE2 GLU A 29 3.845 -6.310 -10.258 1.00 0.00 O ATOM 0 H GLU A 29 5.441 -6.069 -4.847 1.00 0.00 H new ATOM 0 HA GLU A 29 6.824 -7.829 -5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 29 5.976 -8.527 -7.808 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.683 -7.996 -6.752 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.656 -5.756 -7.831 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.049 -6.173 -8.809 1.00 0.00 H new ATOM 476 N LYS A 30 8.888 -6.375 -6.163 1.00 0.00 N ATOM 477 CA LYS A 30 10.319 -6.031 -6.503 1.00 0.00 C ATOM 478 C LYS A 30 10.456 -4.512 -6.662 1.00 0.00 C ATOM 479 O LYS A 30 11.322 -3.870 -6.100 1.00 0.00 O ATOM 480 CB LYS A 30 10.806 -6.687 -7.835 1.00 0.00 C ATOM 481 CG LYS A 30 10.797 -8.235 -7.697 1.00 0.00 C ATOM 482 CD LYS A 30 10.994 -8.867 -9.086 1.00 0.00 C ATOM 483 CE LYS A 30 10.857 -10.392 -8.971 1.00 0.00 C ATOM 484 NZ LYS A 30 10.952 -11.012 -10.324 1.00 0.00 N ATOM 0 H LYS A 30 8.670 -6.172 -5.187 1.00 0.00 H new ATOM 0 HA LYS A 30 10.930 -6.415 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.159 -6.383 -8.658 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.811 -6.340 -8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.590 -8.557 -7.022 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.854 -8.568 -7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.255 -8.475 -9.785 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.976 -8.607 -9.481 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.639 -10.789 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.902 -10.647 -8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.859 -12.044 -10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.191 -10.643 -10.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.873 -10.781 -10.748 1.00 0.00 H new TER 498 LYS A 30 HETATM 499 ZN ZN A 31 -0.852 -3.590 1.476 1.00 0.00 ZN