USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 hydrogens (81 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 3 MAA H : A 3 MAA N : A 2 TYR C :(H bumps) USER MOD NoAdj-H: A 10 MMO H2 : A 10 MMO N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 12 NLE HN2 : A 12 NLE N : A 11 PHE C :(H bumps) USER MOD NoAdj-H: A 15 B3D H2 : A 15 B3D N : A 14 SER C :(H bumps) USER MOD NoAdj-H: A 15 B3D H : A 15 B3D N : A 14 SER C :(H bumps) USER MOD NoAdj-H: A 19 B3K H2 : A 19 B3K N : A 18 SER C :(H bumps) USER MOD NoAdj-H: A 19 B3K H : A 19 B3K N : A 18 SER C :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 22 B3K H2 : A 22 B3K N : A 21 ILE C :(H bumps) USER MOD NoAdj-H: A 22 B3K H : A 22 B3K N : A 21 ILE C :(H bumps) USER MOD NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 B3Q HNA : A 25 B3Q N : A 24 HIS C :(H bumps) USER MOD NoAdj-H: A 25 B3Q HN : A 25 B3Q N : A 24 HIS C :(H bumps) USER MOD Set 1.1: A 15 B3D OE1 : rot -118:sc= 1.19 USER MOD Set 1.2: A 18 SER OG : rot 35:sc= -0.556! USER MOD Single : A 1 LYS N :NH3+ -111:sc= 0.0363 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MMO NH1 :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 114:sc= 1.29 USER MOD Single : A 16 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.099) USER MOD Single : A 23 THR OG1 : rot 59:sc= 0.918 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.940 1.857 7.035 1.00 0.00 N ATOM 2 CA LYS A 1 9.492 2.348 5.744 1.00 0.00 C ATOM 3 C LYS A 1 8.447 3.145 4.972 1.00 0.00 C ATOM 4 O LYS A 1 7.246 2.891 5.097 1.00 0.00 O ATOM 5 CB LYS A 1 9.983 1.173 4.890 1.00 0.00 C ATOM 6 CG LYS A 1 11.272 0.542 5.393 1.00 0.00 C ATOM 7 CD LYS A 1 11.720 -0.600 4.498 1.00 0.00 C ATOM 8 CE LYS A 1 13.015 -1.223 4.995 1.00 0.00 C ATOM 9 NZ LYS A 1 13.465 -2.341 4.122 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 9.400 2.358 7.822 1.00 0.00 H new ATOM 0 H2 LYS A 1 7.915 2.033 7.064 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.118 0.836 7.123 1.00 0.00 H new ATOM 0 HA LYS A 1 10.334 3.003 5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.205 0.410 4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.134 1.518 3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.055 1.299 5.438 1.00 0.00 H new ATOM 0 HG3 LYS A 1 11.126 0.174 6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.940 -1.361 4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.858 -0.234 3.481 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.792 -0.460 5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.874 -1.590 6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.351 -2.738 4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.735 -3.081 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.624 -1.986 3.158 1.00 0.00 H new ATOM 25 N TYR A 2 8.919 4.106 4.172 1.00 0.00 N ATOM 26 CA TYR A 2 8.046 4.962 3.364 1.00 0.00 C ATOM 27 C TYR A 2 7.840 4.373 1.955 1.00 0.00 C ATOM 28 O TYR A 2 8.724 3.657 1.473 1.00 0.00 O ATOM 29 CB TYR A 2 8.649 6.367 3.262 1.00 0.00 C ATOM 30 CG TYR A 2 8.521 7.178 4.534 1.00 0.00 C ATOM 31 CD1 TYR A 2 7.409 7.981 4.757 1.00 0.00 C ATOM 32 CD2 TYR A 2 9.509 7.138 5.509 1.00 0.00 C ATOM 33 CE1 TYR A 2 7.287 8.722 5.917 1.00 0.00 C ATOM 34 CE2 TYR A 2 9.394 7.877 6.671 1.00 0.00 C ATOM 35 CZ TYR A 2 8.282 8.667 6.870 1.00 0.00 C ATOM 36 OH TYR A 2 8.163 9.404 8.026 1.00 0.00 O ATOM 0 H TYR A 2 9.912 4.312 4.067 1.00 0.00 H new ATOM 0 HA TYR A 2 7.073 5.018 3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 2 9.704 6.282 3.000 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.161 6.904 2.449 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.628 8.027 4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 2 10.381 6.519 5.357 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.417 9.341 6.076 1.00 0.00 H new ATOM 0 HE2 TYR A 2 10.171 7.836 7.420 1.00 0.00 H new ATOM 0 HH TYR A 2 8.948 9.253 8.593 1.00 0.00 H new HETATM 46 N MAA A 3 6.661 4.642 1.265 1.00 0.00 N HETATM 47 CM MAA A 3 5.585 5.446 1.906 1.00 0.00 C HETATM 48 CA MAA A 3 6.382 4.124 -0.111 1.00 0.00 C HETATM 49 CB MAA A 3 7.548 4.334 -1.064 1.00 0.00 C HETATM 50 C MAA A 3 6.064 2.649 -0.120 1.00 0.00 C HETATM 51 O MAA A 3 6.366 1.908 0.817 1.00 0.00 O HETATM 0 HM3 MAA A 3 5.375 6.324 1.296 1.00 0.00 H new HETATM 0 HM2 MAA A 3 4.683 4.841 1.995 1.00 0.00 H new HETATM 0 HM1 MAA A 3 5.909 5.762 2.898 1.00 0.00 H new HETATM 0 HB3 MAA A 3 7.764 5.399 -1.146 1.00 0.00 H new HETATM 0 HB2 MAA A 3 8.427 3.814 -0.683 1.00 0.00 H new HETATM 0 HB1 MAA A 3 7.290 3.939 -2.047 1.00 0.00 H new HETATM 0 HA MAA A 3 5.518 4.698 -0.445 1.00 0.00 H new ATOM 59 N CYS A 4 5.487 2.257 -1.243 1.00 0.00 N ATOM 60 CA CYS A 4 5.074 0.906 -1.536 1.00 0.00 C ATOM 61 C CYS A 4 6.237 -0.059 -1.708 1.00 0.00 C ATOM 62 O CYS A 4 7.296 0.296 -2.233 1.00 0.00 O ATOM 63 CB CYS A 4 4.234 0.970 -2.770 1.00 0.00 C ATOM 64 SG CYS A 4 3.902 -0.623 -3.501 1.00 0.00 S ATOM 0 H CYS A 4 5.287 2.905 -2.005 1.00 0.00 H new ATOM 0 HA CYS A 4 4.512 0.510 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.287 1.453 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.734 1.600 -3.506 1.00 0.00 H new ATOM 69 N PRO A 5 6.014 -1.305 -1.247 1.00 0.00 N ATOM 70 CA PRO A 5 7.012 -2.381 -1.286 1.00 0.00 C ATOM 71 C PRO A 5 7.014 -3.250 -2.554 1.00 0.00 C ATOM 72 O PRO A 5 8.020 -3.899 -2.856 1.00 0.00 O ATOM 73 CB PRO A 5 6.530 -3.191 -0.094 1.00 0.00 C ATOM 74 CG PRO A 5 5.056 -3.194 -0.277 1.00 0.00 C ATOM 75 CD PRO A 5 4.753 -1.772 -0.580 1.00 0.00 C ATOM 0 HA PRO A 5 8.035 -2.005 -1.272 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.941 -4.201 -0.098 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.820 -2.732 0.851 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.752 -3.853 -1.090 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.539 -3.534 0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.887 -1.672 -1.235 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.537 -1.202 0.324 1.00 0.00 H new ATOM 83 N GLU A 6 5.895 -3.255 -3.284 1.00 0.00 N ATOM 84 CA GLU A 6 5.779 -4.109 -4.476 1.00 0.00 C ATOM 85 C GLU A 6 5.458 -3.312 -5.751 1.00 0.00 C ATOM 86 O GLU A 6 5.766 -3.773 -6.854 1.00 0.00 O ATOM 87 CB GLU A 6 4.764 -5.245 -4.208 1.00 0.00 C ATOM 88 CG GLU A 6 4.424 -6.122 -5.414 1.00 0.00 C ATOM 89 CD GLU A 6 5.511 -7.132 -5.743 1.00 0.00 C ATOM 90 OE1 GLU A 6 6.413 -6.794 -6.537 1.00 0.00 O ATOM 91 OE2 GLU A 6 5.458 -8.258 -5.204 1.00 0.00 O1- ATOM 0 H GLU A 6 5.070 -2.691 -3.079 1.00 0.00 H new ATOM 0 HA GLU A 6 6.753 -4.560 -4.667 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.159 -5.882 -3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.842 -4.803 -3.831 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.491 -6.652 -5.219 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.253 -5.485 -6.282 1.00 0.00 H new ATOM 98 N CYS A 7 4.851 -2.133 -5.601 1.00 0.00 N ATOM 99 CA CYS A 7 4.539 -1.285 -6.765 1.00 0.00 C ATOM 100 C CYS A 7 4.813 0.204 -6.483 1.00 0.00 C ATOM 101 O CYS A 7 4.152 0.801 -5.644 1.00 0.00 O ATOM 102 CB CYS A 7 3.120 -1.486 -7.338 1.00 0.00 C ATOM 103 SG CYS A 7 1.778 -0.534 -6.570 1.00 0.00 S ATOM 0 H CYS A 7 4.567 -1.744 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 7 5.224 -1.623 -7.543 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.145 -1.240 -8.400 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.871 -2.544 -7.262 1.00 0.00 H new ATOM 108 N PRO A 8 5.787 0.824 -7.214 1.00 0.00 N ATOM 109 CA PRO A 8 6.189 2.249 -7.060 1.00 0.00 C ATOM 110 C PRO A 8 5.046 3.273 -7.214 1.00 0.00 C ATOM 111 O PRO A 8 5.190 4.295 -7.897 1.00 0.00 O ATOM 112 CB PRO A 8 7.235 2.441 -8.169 1.00 0.00 C ATOM 113 CG PRO A 8 7.746 1.081 -8.461 1.00 0.00 C ATOM 114 CD PRO A 8 6.584 0.159 -8.245 1.00 0.00 C ATOM 0 HA PRO A 8 6.550 2.433 -6.048 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.790 2.893 -9.055 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.038 3.102 -7.843 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.116 1.012 -9.484 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.577 0.825 -7.804 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.012 0.018 -9.162 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.913 -0.828 -7.919 1.00 0.00 H new ATOM 122 N LYS A 9 3.918 2.993 -6.552 1.00 0.00 N ATOM 123 CA LYS A 9 2.761 3.875 -6.540 1.00 0.00 C ATOM 124 C LYS A 9 3.033 5.149 -5.733 1.00 0.00 C ATOM 125 O LYS A 9 2.638 6.227 -6.174 1.00 0.00 O ATOM 126 CB LYS A 9 1.513 3.108 -6.075 1.00 0.00 C ATOM 127 CG LYS A 9 0.289 3.286 -6.979 1.00 0.00 C ATOM 128 CD LYS A 9 -0.298 4.698 -6.935 1.00 0.00 C ATOM 129 CE LYS A 9 -1.013 5.041 -8.232 1.00 0.00 C ATOM 130 NZ LYS A 9 -1.583 6.416 -8.206 1.00 0.00 N1+ ATOM 0 H LYS A 9 3.788 2.140 -6.008 1.00 0.00 H new ATOM 0 HA LYS A 9 2.562 4.214 -7.557 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.755 2.047 -6.015 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.256 3.433 -5.067 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.567 3.048 -8.006 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.479 2.572 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.995 4.778 -6.101 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.499 5.420 -6.755 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.316 4.953 -9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.812 4.320 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.062 6.610 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.268 6.493 -7.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.818 7.106 -8.064 1.00 0.00 H new HETATM 144 N MMO A 10 3.728 5.038 -4.555 1.00 0.00 N HETATM 145 CA MMO A 10 4.125 6.154 -3.679 1.00 0.00 C HETATM 146 C MMO A 10 3.185 7.361 -3.675 1.00 0.00 C HETATM 147 O MMO A 10 2.900 7.960 -4.715 1.00 0.00 O HETATM 148 CB MMO A 10 5.549 6.524 -4.137 1.00 0.00 C HETATM 149 CG MMO A 10 6.395 7.244 -3.096 1.00 0.00 C HETATM 150 CD MMO A 10 7.877 6.989 -3.331 1.00 0.00 C HETATM 151 NE MMO A 10 8.411 7.794 -4.438 1.00 0.00 N HETATM 152 CZ MMO A 10 9.676 7.743 -4.879 1.00 0.00 C HETATM 153 NH2 MMO A 10 10.048 8.516 -5.890 1.00 0.00 N HETATM 154 NH1 MMO A 10 10.568 6.925 -4.322 1.00 0.00 N HETATM 155 CN MMO A 10 4.070 3.706 -4.040 1.00 0.00 C HETATM 0 HH22 MMO A 10 11.009 8.483 -6.231 1.00 0.00 H new HETATM 0 HH21 MMO A 10 9.373 9.144 -6.327 1.00 0.00 H new HETATM 0 HH11 MMO A 10 11.467 7.030 -4.792 1.00 0.00 H new HETATM 0 HCG2 MMO A 10 6.195 8.315 -3.136 1.00 0.00 H new HETATM 0 HCG1 MMO A 10 6.117 6.905 -2.098 1.00 0.00 H new HETATM 0 HCD2 MMO A 10 8.431 7.214 -2.420 1.00 0.00 H new HETATM 0 HCD1 MMO A 10 8.032 5.932 -3.545 1.00 0.00 H new HETATM 0 HCB2 MMO A 10 6.066 5.612 -4.436 1.00 0.00 H new HETATM 0 HCB1 MMO A 10 5.477 7.154 -5.023 1.00 0.00 H new HETATM 0 HE MMO A 10 7.773 8.438 -4.905 1.00 0.00 H new HETATM 0 HC3 MMO A 10 5.149 3.634 -3.906 1.00 0.00 H new HETATM 0 HC2 MMO A 10 3.574 3.548 -3.082 1.00 0.00 H new HETATM 0 HC1 MMO A 10 3.741 2.946 -4.749 1.00 0.00 H new HETATM 0 HA MMO A 10 4.078 5.836 -2.638 1.00 0.00 H new ATOM 171 N PHE A 11 2.757 7.734 -2.470 1.00 0.00 N ATOM 172 CA PHE A 11 1.765 8.783 -2.291 1.00 0.00 C ATOM 173 C PHE A 11 2.241 9.849 -1.309 1.00 0.00 C ATOM 174 O PHE A 11 2.674 10.925 -1.733 1.00 0.00 O ATOM 175 CB PHE A 11 0.451 8.095 -1.831 1.00 0.00 C ATOM 176 CG PHE A 11 0.489 6.601 -2.085 1.00 0.00 C ATOM 177 CD1 PHE A 11 0.635 5.688 -1.048 1.00 0.00 C ATOM 178 CD2 PHE A 11 0.441 6.113 -3.385 1.00 0.00 C ATOM 179 CE1 PHE A 11 0.730 4.344 -1.311 1.00 0.00 C ATOM 180 CE2 PHE A 11 0.542 4.775 -3.641 1.00 0.00 C ATOM 181 CZ PHE A 11 0.690 3.890 -2.624 1.00 0.00 C ATOM 0 H PHE A 11 3.087 7.319 -1.599 1.00 0.00 H new ATOM 0 HA PHE A 11 1.596 9.316 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.294 8.281 -0.768 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.395 8.534 -2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.674 6.038 -0.027 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.322 6.803 -4.207 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.836 3.640 -0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.504 4.419 -4.660 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.777 2.834 -2.834 1.00 0.00 H new HETATM 191 N NLE A 12 2.168 9.550 0.000 1.00 0.00 N HETATM 192 CA NLE A 12 2.585 10.497 1.042 1.00 0.00 C HETATM 193 C NLE A 12 2.566 9.856 2.432 1.00 0.00 C HETATM 194 O NLE A 12 3.114 10.431 3.378 1.00 0.00 O HETATM 195 CB NLE A 12 1.665 11.736 1.035 1.00 0.00 C HETATM 196 CG NLE A 12 2.354 13.052 1.397 1.00 0.00 C HETATM 197 CD NLE A 12 2.330 13.312 2.898 1.00 0.00 C HETATM 198 CE NLE A 12 3.031 14.615 3.215 1.00 0.00 C HETATM 0 HG3 NLE A 12 3.387 13.029 1.049 1.00 0.00 H new HETATM 0 HG2 NLE A 12 1.861 13.874 0.878 1.00 0.00 H new HETATM 0 HE3 NLE A 12 4.067 14.562 2.879 1.00 0.00 H new HETATM 0 HE2 NLE A 12 2.525 15.434 2.704 1.00 0.00 H new HETATM 0 HE1 NLE A 12 3.007 14.789 4.291 1.00 0.00 H new HETATM 0 HD3 NLE A 12 1.300 13.350 3.251 1.00 0.00 H new HETATM 0 HD2 NLE A 12 2.817 12.491 3.424 1.00 0.00 H new HETATM 0 HB3 NLE A 12 1.222 11.836 0.044 1.00 0.00 H new HETATM 0 HB2 NLE A 12 0.847 11.567 1.735 1.00 0.00 H new HETATM 0 HA NLE A 12 3.609 10.796 0.819 1.00 0.00 H new HETATM 0 H NLE A 12 1.911 8.595 0.252 1.00 0.00 H new ATOM 210 N ARG A 13 1.954 8.664 2.564 1.00 0.00 N ATOM 211 CA ARG A 13 1.870 8.008 3.869 1.00 0.00 C ATOM 212 C ARG A 13 2.111 6.516 3.757 1.00 0.00 C ATOM 213 O ARG A 13 1.783 5.897 2.740 1.00 0.00 O ATOM 214 CB ARG A 13 0.511 8.279 4.528 1.00 0.00 C ATOM 215 CG ARG A 13 0.429 9.645 5.194 1.00 0.00 C ATOM 216 CD ARG A 13 -0.942 9.895 5.798 1.00 0.00 C ATOM 217 NE ARG A 13 -0.986 11.145 6.565 1.00 0.00 N ATOM 218 CZ ARG A 13 -2.003 11.525 7.352 1.00 0.00 C ATOM 219 NH1 ARG A 13 -3.085 10.761 7.496 1.00 0.00 N1+ ATOM 220 NH2 ARG A 13 -1.933 12.680 7.998 1.00 0.00 N ATOM 0 H ARG A 13 1.521 8.150 1.797 1.00 0.00 H new ATOM 0 HA ARG A 13 2.654 8.429 4.498 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.273 8.202 3.774 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.315 7.507 5.272 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.188 9.716 5.973 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.651 10.421 4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.687 9.931 5.003 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.209 9.062 6.448 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.184 11.771 6.494 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.150 9.870 7.003 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.849 11.067 8.099 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.110 13.273 7.895 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.703 12.976 8.598 1.00 0.00 H new ATOM 234 N SER A 14 2.689 5.951 4.819 1.00 0.00 N ATOM 235 CA SER A 14 2.993 4.526 4.870 1.00 0.00 C ATOM 236 C SER A 14 1.837 3.730 5.486 1.00 0.00 C ATOM 237 O SER A 14 1.592 2.589 5.090 1.00 0.00 O ATOM 238 CB SER A 14 4.281 4.287 5.663 1.00 0.00 C ATOM 239 OG SER A 14 4.659 2.919 5.638 1.00 0.00 O ATOM 0 H SER A 14 2.956 6.465 5.658 1.00 0.00 H new ATOM 0 HA SER A 14 3.134 4.177 3.847 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.084 4.895 5.247 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.139 4.608 6.695 1.00 0.00 H new ATOM 0 HG SER A 14 5.498 2.820 5.141 1.00 0.00 H new HETATM 245 OE1 B3D A 15 1.232 1.546 9.356 1.00 0.00 O HETATM 246 CD B3D A 15 1.469 2.713 8.979 1.00 0.00 C HETATM 247 OE2 B3D A 15 2.624 3.177 8.874 1.00 0.00 O HETATM 248 CG B3D A 15 0.295 3.612 8.631 1.00 0.00 C HETATM 249 CB B3D A 15 0.028 3.687 7.111 1.00 0.00 C HETATM 250 N B3D A 15 1.144 4.333 6.463 1.00 0.00 N HETATM 251 CA B3D A 15 -1.272 4.481 6.923 1.00 0.00 C HETATM 252 C B3D A 15 -1.994 4.147 5.648 1.00 0.00 C HETATM 253 O B3D A 15 -2.523 3.030 5.478 1.00 0.00 O HETATM 0 HG3 B3D A 15 0.486 4.615 9.012 1.00 0.00 H new HETATM 0 HG2 B3D A 15 -0.599 3.245 9.135 1.00 0.00 H new HETATM 0 HE1 B3D A 15 0.778 1.056 8.639 1.00 0.00 H new HETATM 0 HB B3D A 15 -0.079 2.698 6.666 1.00 0.00 H new HETATM 0 HA2 B3D A 15 -1.933 4.288 7.768 1.00 0.00 H new HETATM 0 HA1 B3D A 15 -1.043 5.547 6.934 1.00 0.00 H new ATOM 260 N HIS A 16 -1.992 5.128 4.726 1.00 0.00 N ATOM 261 CA HIS A 16 -2.634 4.994 3.411 1.00 0.00 C ATOM 262 C HIS A 16 -2.062 3.811 2.634 1.00 0.00 C ATOM 263 O HIS A 16 -2.799 3.120 1.933 1.00 0.00 O ATOM 264 CB HIS A 16 -2.470 6.283 2.600 1.00 0.00 C ATOM 265 CG HIS A 16 -3.351 7.407 3.061 1.00 0.00 C ATOM 266 ND1 HIS A 16 -4.336 7.960 2.270 1.00 0.00 N ATOM 267 CD2 HIS A 16 -3.389 8.086 4.235 1.00 0.00 C ATOM 268 CE1 HIS A 16 -4.939 8.931 2.936 1.00 0.00 C ATOM 269 NE2 HIS A 16 -4.384 9.026 4.129 1.00 0.00 N ATOM 0 H HIS A 16 -1.545 6.033 4.874 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.696 4.812 3.577 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.430 6.604 2.653 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.685 6.072 1.553 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.755 7.918 5.093 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.749 9.542 2.566 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.651 9.690 4.855 1.00 0.00 H new ATOM 278 N LEU A 17 -0.737 3.598 2.755 1.00 0.00 N ATOM 279 CA LEU A 17 -0.072 2.476 2.111 1.00 0.00 C ATOM 280 C LEU A 17 -0.371 1.161 2.825 1.00 0.00 C ATOM 281 O LEU A 17 -0.430 0.130 2.178 1.00 0.00 O ATOM 282 CB LEU A 17 1.451 2.661 2.045 1.00 0.00 C ATOM 283 CG LEU A 17 2.231 1.443 1.507 1.00 0.00 C ATOM 284 CD1 LEU A 17 2.130 1.331 -0.007 1.00 0.00 C ATOM 285 CD2 LEU A 17 3.674 1.495 1.946 1.00 0.00 C ATOM 0 H LEU A 17 -0.115 4.197 3.297 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.468 2.441 1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.671 3.522 1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.817 2.896 3.044 1.00 0.00 H new ATOM 0 HG LEU A 17 1.773 0.549 1.931 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.693 0.461 -0.346 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.084 1.222 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.541 2.230 -0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.205 0.627 1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.138 2.405 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.723 1.491 3.035 1.00 0.00 H new ATOM 297 N SER A 18 -0.486 1.191 4.161 1.00 0.00 N ATOM 298 CA SER A 18 -0.802 -0.020 4.934 1.00 0.00 C ATOM 299 C SER A 18 -2.101 -0.639 4.419 1.00 0.00 C ATOM 300 O SER A 18 -2.112 -1.791 3.975 1.00 0.00 O ATOM 301 CB SER A 18 -0.905 0.288 6.432 1.00 0.00 C ATOM 302 OG SER A 18 0.348 0.689 6.957 1.00 0.00 O ATOM 0 H SER A 18 -0.366 2.032 4.725 1.00 0.00 H new ATOM 0 HA SER A 18 0.010 -0.735 4.801 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.640 1.076 6.595 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.260 -0.594 6.964 1.00 0.00 H new ATOM 0 HG SER A 18 0.835 1.206 6.282 1.00 0.00 H new HETATM 308 N B3K A 19 -3.176 0.154 4.428 1.00 0.00 N HETATM 309 CB B3K A 19 -4.446 -0.312 3.939 1.00 0.00 C HETATM 310 CG B3K A 19 -5.525 -0.106 5.026 1.00 0.00 C HETATM 311 CD B3K A 19 -5.352 -0.999 6.248 1.00 0.00 C HETATM 312 CE B3K A 19 -6.446 -0.754 7.275 1.00 0.00 C HETATM 313 CF B3K A 19 -6.286 -1.659 8.485 1.00 0.00 C HETATM 314 NZ B3K A 19 -7.357 -1.432 9.494 1.00 0.00 N HETATM 315 CA B3K A 19 -4.879 0.495 2.712 1.00 0.00 C HETATM 316 C B3K A 19 -4.319 -0.011 1.404 1.00 0.00 C HETATM 317 O B3K A 19 -4.766 -1.037 0.867 1.00 0.00 O HETATM 0 HNZ2 B3K A 19 -7.368 -1.976 10.357 1.00 0.00 H new HETATM 0 HNZ1 B3K A 19 -8.080 -0.733 9.322 1.00 0.00 H new HETATM 0 HG3 B3K A 19 -5.510 0.936 5.345 1.00 0.00 H new HETATM 0 HG2 B3K A 19 -6.506 -0.292 4.589 1.00 0.00 H new HETATM 0 HF2 B3K A 19 -6.304 -2.701 8.164 1.00 0.00 H new HETATM 0 HF1 B3K A 19 -5.313 -1.484 8.943 1.00 0.00 H new HETATM 0 HE3 B3K A 19 -6.421 0.288 7.593 1.00 0.00 H new HETATM 0 HE2 B3K A 19 -7.421 -0.925 6.818 1.00 0.00 H new HETATM 0 HD3 B3K A 19 -5.367 -2.045 5.941 1.00 0.00 H new HETATM 0 HD2 B3K A 19 -4.378 -0.814 6.701 1.00 0.00 H new HETATM 0 HB B3K A 19 -4.341 -1.366 3.680 1.00 0.00 H new HETATM 0 HA2 B3K A 19 -5.967 0.489 2.654 1.00 0.00 H new HETATM 0 HA1 B3K A 19 -4.573 1.532 2.848 1.00 0.00 H new ATOM 333 N HIS A 20 -3.272 0.682 0.924 1.00 0.00 N ATOM 334 CA HIS A 20 -2.627 0.393 -0.351 1.00 0.00 C ATOM 335 C HIS A 20 -2.129 -1.058 -0.485 1.00 0.00 C ATOM 336 O HIS A 20 -2.232 -1.669 -1.549 1.00 0.00 O ATOM 337 CB HIS A 20 -1.461 1.326 -0.539 1.00 0.00 C ATOM 338 CG HIS A 20 -0.792 1.093 -1.830 1.00 0.00 C ATOM 339 ND1 HIS A 20 -1.210 1.621 -3.024 1.00 0.00 N ATOM 340 CD2 HIS A 20 0.238 0.280 -2.109 1.00 0.00 C ATOM 341 CE1 HIS A 20 -0.434 1.107 -3.975 1.00 0.00 C ATOM 342 NE2 HIS A 20 0.462 0.301 -3.455 1.00 0.00 N ATOM 0 H HIS A 20 -2.851 1.466 1.423 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.387 0.537 -1.119 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.807 2.358 -0.487 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.747 1.188 0.273 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.973 2.284 -3.158 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.798 -0.296 -1.387 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.528 1.323 -5.029 1.00 0.00 H new ATOM 350 N ILE A 21 -1.540 -1.570 0.576 1.00 0.00 N ATOM 351 CA ILE A 21 -0.985 -2.902 0.560 1.00 0.00 C ATOM 352 C ILE A 21 -1.924 -3.926 1.197 1.00 0.00 C ATOM 353 O ILE A 21 -1.719 -5.131 1.054 1.00 0.00 O ATOM 354 CB ILE A 21 0.451 -2.931 1.158 1.00 0.00 C ATOM 355 CG1 ILE A 21 0.486 -2.732 2.685 1.00 0.00 C ATOM 356 CG2 ILE A 21 1.311 -1.910 0.476 1.00 0.00 C ATOM 357 CD1 ILE A 21 0.579 -4.026 3.468 1.00 0.00 C ATOM 0 H ILE A 21 -1.434 -1.078 1.463 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.887 -3.203 -0.483 1.00 0.00 H new ATOM 0 HB ILE A 21 0.845 -3.931 0.975 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.338 -2.102 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.411 -2.196 2.993 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.314 -1.937 0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.362 -2.131 -0.590 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.883 -0.918 0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.599 -3.805 4.535 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.286 -4.650 3.243 1.00 0.00 H new ATOM 0 HD13 ILE A 21 1.491 -4.555 3.190 1.00 0.00 H new HETATM 369 N B3K A 22 -2.916 -3.431 1.938 1.00 0.00 N HETATM 370 CB B3K A 22 -3.920 -4.267 2.510 1.00 0.00 C HETATM 371 CG B3K A 22 -3.959 -4.045 4.035 1.00 0.00 C HETATM 372 CD B3K A 22 -3.749 -5.317 4.840 1.00 0.00 C HETATM 373 CE B3K A 22 -3.778 -5.040 6.337 1.00 0.00 C HETATM 374 CF B3K A 22 -3.497 -6.297 7.149 1.00 0.00 C HETATM 375 NZ B3K A 22 -4.651 -7.242 7.142 1.00 0.00 N HETATM 376 CA B3K A 22 -5.304 -3.877 1.961 1.00 0.00 C HETATM 377 C B3K A 22 -5.482 -4.052 0.460 1.00 0.00 C HETATM 378 O B3K A 22 -6.388 -4.787 0.032 1.00 0.00 O HETATM 0 HNZ2 B3K A 22 -4.591 -8.124 7.650 1.00 0.00 H new HETATM 0 HNZ1 B3K A 22 -5.500 -7.006 6.629 1.00 0.00 H new HETATM 0 HG3 B3K A 22 -3.191 -3.321 4.308 1.00 0.00 H new HETATM 0 HG2 B3K A 22 -4.920 -3.608 4.306 1.00 0.00 H new HETATM 0 HF2 B3K A 22 -2.617 -6.798 6.747 1.00 0.00 H new HETATM 0 HF1 B3K A 22 -3.263 -6.019 8.177 1.00 0.00 H new HETATM 0 HE3 B3K A 22 -3.038 -4.277 6.580 1.00 0.00 H new HETATM 0 HE2 B3K A 22 -4.753 -4.639 6.614 1.00 0.00 H new HETATM 0 HD3 B3K A 22 -4.524 -6.041 4.588 1.00 0.00 H new HETATM 0 HD2 B3K A 22 -2.793 -5.766 4.570 1.00 0.00 H new HETATM 0 HB B3K A 22 -3.688 -5.304 2.266 1.00 0.00 H new HETATM 0 HA2 B3K A 22 -6.060 -4.473 2.472 1.00 0.00 H new HETATM 0 HA1 B3K A 22 -5.496 -2.834 2.214 1.00 0.00 H new ATOM 394 N THR A 23 -4.610 -3.404 -0.359 1.00 0.00 N ATOM 395 CA THR A 23 -4.733 -3.498 -1.820 1.00 0.00 C ATOM 396 C THR A 23 -3.761 -4.527 -2.371 1.00 0.00 C ATOM 397 O THR A 23 -4.149 -5.350 -3.207 1.00 0.00 O ATOM 398 CB THR A 23 -4.558 -2.131 -2.545 1.00 0.00 C ATOM 399 OG1 THR A 23 -5.155 -1.084 -1.769 1.00 0.00 O ATOM 400 CG2 THR A 23 -5.205 -2.156 -3.923 1.00 0.00 C ATOM 0 H THR A 23 -3.835 -2.827 -0.032 1.00 0.00 H new ATOM 0 HA THR A 23 -5.754 -3.821 -2.023 1.00 0.00 H new ATOM 0 HB THR A 23 -3.490 -1.947 -2.659 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.730 -1.047 -0.887 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.068 -1.189 -4.407 1.00 0.00 H new ATOM 0 HG22 THR A 23 -4.741 -2.934 -4.529 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.270 -2.363 -3.821 1.00 0.00 H new ATOM 408 N HIS A 24 -2.494 -4.484 -1.916 1.00 0.00 N ATOM 409 CA HIS A 24 -1.503 -5.492 -2.337 1.00 0.00 C ATOM 410 C HIS A 24 -1.955 -6.856 -1.874 1.00 0.00 C ATOM 411 O HIS A 24 -1.654 -7.898 -2.462 1.00 0.00 O ATOM 412 CB HIS A 24 -0.118 -5.185 -1.786 1.00 0.00 C ATOM 413 CG HIS A 24 0.668 -4.253 -2.645 1.00 0.00 C ATOM 414 ND1 HIS A 24 1.610 -4.651 -3.585 1.00 0.00 N ATOM 415 CD2 HIS A 24 0.604 -2.908 -2.745 1.00 0.00 C ATOM 416 CE1 HIS A 24 2.041 -3.545 -4.200 1.00 0.00 C ATOM 417 NE2 HIS A 24 1.459 -2.507 -3.740 1.00 0.00 N ATOM 0 H HIS A 24 -2.138 -3.778 -1.271 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.433 -5.471 -3.425 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -0.219 -4.752 -0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.435 -6.117 -1.674 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.915 -5.606 -3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.015 -2.258 -2.144 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.784 -3.532 -4.983 1.00 0.00 H new HETATM 425 N B3Q A 25 -2.683 -6.771 -0.798 1.00 0.00 N HETATM 426 CB B3Q A 25 -3.345 -7.871 -0.167 1.00 0.00 C HETATM 427 CG B3Q A 25 -2.723 -8.233 1.188 1.00 0.00 C HETATM 428 CA B3Q A 25 -4.744 -7.336 0.015 1.00 0.00 C HETATM 429 C B3Q A 25 -5.867 -8.307 -0.276 1.00 0.00 C HETATM 430 O B3Q A 25 -5.669 -9.525 -0.367 1.00 0.00 O HETATM 435 CD B3Q A 25 -1.328 -8.843 1.090 1.00 0.00 C HETATM 438 CE B3Q A 25 -0.251 -7.917 1.621 1.00 0.00 C HETATM 439 NF2 B3Q A 25 0.295 -7.078 0.747 1.00 0.00 N HETATM 441 OF1 B3Q A 25 0.087 -7.954 2.804 1.00 0.00 O HETATM 0 HGA B3Q A 25 -2.673 -7.335 1.804 1.00 0.00 H new HETATM 0 HG B3Q A 25 -3.380 -8.935 1.701 1.00 0.00 H new HETATM 0 HB B3Q A 25 -3.284 -8.790 -0.750 1.00 0.00 H new HETATM 0 HAA B3Q A 25 -4.848 -6.988 1.043 1.00 0.00 H new HETATM 0 HA B3Q A 25 -4.866 -6.466 -0.630 1.00 0.00 H new HETATM 0 H9 B3Q A 25 -1.305 -9.780 1.647 1.00 0.00 H new HETATM 0 H8 B3Q A 25 -1.113 -9.086 0.049 1.00 0.00 H new HETATM 0 H12 B3Q A 25 1.025 -6.432 1.048 1.00 0.00 H new HETATM 0 H11 B3Q A 25 -0.015 -7.080 -0.225 1.00 0.00 H new ATOM 445 N ASN A 26 -7.068 -7.732 -0.416 1.00 0.00 N ATOM 446 CA ASN A 26 -8.282 -8.500 -0.704 1.00 0.00 C ATOM 447 C ASN A 26 -9.106 -7.817 -1.793 1.00 0.00 C ATOM 448 O ASN A 26 -9.384 -6.618 -1.708 1.00 0.00 O ATOM 449 CB ASN A 26 -9.131 -8.667 0.562 1.00 0.00 C ATOM 450 CG ASN A 26 -8.493 -9.600 1.574 1.00 0.00 C ATOM 451 OD1 ASN A 26 -7.729 -9.170 2.438 1.00 0.00 O ATOM 452 ND2 ASN A 26 -8.806 -10.886 1.472 1.00 0.00 N ATOM 0 H ASN A 26 -7.223 -6.727 -0.333 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.979 -9.486 -1.057 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.287 -7.691 1.021 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -10.113 -9.051 0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.409 -11.561 2.125 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.444 -11.199 0.740 1.00 0.00 H new ATOM 459 N LYS A 27 -9.485 -8.594 -2.812 1.00 0.00 N ATOM 460 CA LYS A 27 -10.280 -8.081 -3.930 1.00 0.00 C ATOM 461 C LYS A 27 -11.685 -8.676 -3.917 1.00 0.00 C ATOM 462 O LYS A 27 -11.861 -9.861 -3.621 1.00 0.00 O ATOM 463 CB LYS A 27 -9.596 -8.392 -5.266 1.00 0.00 C ATOM 464 CG LYS A 27 -8.371 -7.533 -5.544 1.00 0.00 C ATOM 465 CD LYS A 27 -7.750 -7.867 -6.890 1.00 0.00 C ATOM 466 CE LYS A 27 -6.531 -7.002 -7.173 1.00 0.00 C ATOM 467 NZ LYS A 27 -5.920 -7.320 -8.493 1.00 0.00 N1+ ATOM 0 H LYS A 27 -9.253 -9.584 -2.885 1.00 0.00 H new ATOM 0 HA LYS A 27 -10.358 -7.000 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.302 -9.442 -5.277 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.316 -8.254 -6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.651 -6.480 -5.523 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.634 -7.682 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.463 -8.918 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.489 -7.724 -7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.818 -5.951 -7.150 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.791 -7.148 -6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.093 -6.710 -8.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.623 -8.316 -8.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.618 -7.156 -9.247 1.00 0.00 H new ATOM 481 N LYS A 28 -12.675 -7.837 -4.238 1.00 0.00 N ATOM 482 CA LYS A 28 -14.077 -8.259 -4.269 1.00 0.00 C ATOM 483 C LYS A 28 -14.528 -8.543 -5.702 1.00 0.00 C ATOM 484 O LYS A 28 -14.562 -7.648 -6.550 1.00 0.00 O ATOM 485 CB LYS A 28 -14.977 -7.192 -3.630 1.00 0.00 C ATOM 486 CG LYS A 28 -14.857 -7.112 -2.115 1.00 0.00 C ATOM 487 CD LYS A 28 -15.764 -6.035 -1.542 1.00 0.00 C ATOM 488 CE LYS A 28 -15.646 -5.955 -0.028 1.00 0.00 C ATOM 489 NZ LYS A 28 -16.529 -4.901 0.543 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.529 -6.857 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.165 -9.180 -3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.730 -6.220 -4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -16.014 -7.401 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.114 -8.077 -1.677 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.823 -6.902 -1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.507 -5.070 -1.980 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.798 -6.244 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.904 -6.920 0.408 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.611 -5.749 0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.419 -4.879 1.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.266 -3.976 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.519 -5.111 0.305 1.00 0.00 H new HETATM 503 N NH2 A 29 -14.865 -9.798 -5.973 1.00 0.00 N TER 506 NH2 A 29 HETATM 507 ZN ZN A 101 1.823 -0.752 -4.325 1.00 0.00 ZN