USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 255 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 24 GLN : amide:sc= -3.6 K(o=-3.8,f=-0.63) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -165:sc= -0.154 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.352 X(o=-0.35,f=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.05) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 85:sc= 0.35 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 145:sc= -0.447 (180deg=-1.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0117 (180deg=-0.0117) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 7.004 -6.902 0.091 1.00 0.00 N ATOM 16 CA HIS A 2 5.710 -6.626 -0.521 1.00 0.00 C ATOM 17 C HIS A 2 4.574 -7.206 0.319 1.00 0.00 C ATOM 18 O HIS A 2 4.243 -8.387 0.202 1.00 0.00 O ATOM 19 CB HIS A 2 5.667 -7.203 -1.939 1.00 0.00 C ATOM 20 CG HIS A 2 4.359 -6.995 -2.641 1.00 0.00 C ATOM 21 ND1 HIS A 2 3.753 -7.973 -3.403 1.00 0.00 N ATOM 22 CD2 HIS A 2 3.542 -5.916 -2.700 1.00 0.00 C ATOM 23 CE1 HIS A 2 2.623 -7.504 -3.899 1.00 0.00 C ATOM 24 NE2 HIS A 2 2.471 -6.259 -3.487 1.00 0.00 N ATOM 0 HA HIS A 2 5.578 -5.545 -0.571 1.00 0.00 H new ATOM 0 HB2 HIS A 2 6.462 -6.748 -2.530 1.00 0.00 H new ATOM 0 HB3 HIS A 2 5.877 -8.272 -1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 2 3.703 -4.963 -2.218 1.00 0.00 H new ATOM 0 HE1 HIS A 2 1.939 -8.047 -4.534 1.00 0.00 H new ATOM 0 HE2 HIS A 2 1.685 -5.651 -3.716 1.00 0.00 H new ATOM 33 N TYR A 3 3.982 -6.367 1.167 1.00 0.00 N ATOM 34 CA TYR A 3 2.883 -6.789 2.028 1.00 0.00 C ATOM 35 C TYR A 3 1.726 -7.345 1.206 1.00 0.00 C ATOM 36 O TYR A 3 1.732 -7.270 -0.022 1.00 0.00 O ATOM 37 CB TYR A 3 2.397 -5.613 2.876 1.00 0.00 C ATOM 38 CG TYR A 3 1.727 -6.032 4.163 1.00 0.00 C ATOM 39 CD1 TYR A 3 2.480 -6.428 5.259 1.00 0.00 C ATOM 40 CD2 TYR A 3 0.343 -6.035 4.281 1.00 0.00 C ATOM 41 CE1 TYR A 3 1.874 -6.817 6.437 1.00 0.00 C ATOM 42 CE2 TYR A 3 -0.271 -6.422 5.455 1.00 0.00 C ATOM 43 CZ TYR A 3 0.498 -6.812 6.531 1.00 0.00 C ATOM 44 OH TYR A 3 -0.110 -7.199 7.704 1.00 0.00 O ATOM 0 H TYR A 3 4.247 -5.388 1.275 1.00 0.00 H new ATOM 0 HA TYR A 3 3.251 -7.579 2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.245 -4.970 3.110 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.698 -5.017 2.289 1.00 0.00 H new ATOM 0 HD1 TYR A 3 3.558 -6.432 5.190 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.262 -5.730 3.440 1.00 0.00 H new ATOM 0 HE1 TYR A 3 2.474 -7.124 7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -1.348 -6.419 5.530 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.083 -7.137 7.604 1.00 0.00 H new ATOM 54 N ASN A 4 0.732 -7.899 1.891 1.00 0.00 N ATOM 55 CA ASN A 4 -0.428 -8.460 1.230 1.00 0.00 C ATOM 56 C ASN A 4 -1.373 -7.356 0.780 1.00 0.00 C ATOM 57 O ASN A 4 -2.408 -7.108 1.401 1.00 0.00 O ATOM 58 CB ASN A 4 -1.143 -9.421 2.174 1.00 0.00 C ATOM 59 CG ASN A 4 -0.589 -10.831 2.102 1.00 0.00 C ATOM 60 OD1 ASN A 4 -0.204 -11.410 3.117 1.00 0.00 O ATOM 61 ND2 ASN A 4 -0.544 -11.391 0.898 1.00 0.00 N ATOM 0 H ASN A 4 0.712 -7.969 2.908 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.100 -9.007 0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.056 -9.052 3.196 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.205 -9.439 1.931 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.180 -12.337 0.789 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.874 -10.875 0.083 1.00 0.00 H new ATOM 68 N CYS A 5 -1.002 -6.700 -0.309 1.00 0.00 N ATOM 69 CA CYS A 5 -1.801 -5.619 -0.869 1.00 0.00 C ATOM 70 C CYS A 5 -2.426 -6.050 -2.189 1.00 0.00 C ATOM 71 O CYS A 5 -3.647 -6.155 -2.306 1.00 0.00 O ATOM 72 CB CYS A 5 -0.942 -4.372 -1.082 1.00 0.00 C ATOM 73 SG CYS A 5 0.753 -4.510 -0.432 1.00 0.00 S ATOM 0 H CYS A 5 -0.146 -6.899 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.596 -5.381 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.893 -4.157 -2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.432 -3.522 -0.608 1.00 0.00 H new ATOM 78 N VAL A 6 -1.574 -6.307 -3.180 1.00 0.00 N ATOM 79 CA VAL A 6 -2.031 -6.740 -4.495 1.00 0.00 C ATOM 80 C VAL A 6 -2.922 -7.976 -4.388 1.00 0.00 C ATOM 81 O VAL A 6 -3.647 -8.314 -5.325 1.00 0.00 O ATOM 82 CB VAL A 6 -0.841 -7.036 -5.435 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.398 -8.489 -5.324 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.204 -6.688 -6.870 1.00 0.00 C ATOM 0 H VAL A 6 -0.561 -6.222 -3.095 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.613 -5.921 -4.918 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.001 -6.412 -5.128 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.441 -8.666 -5.997 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.091 -8.699 -4.299 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.226 -9.144 -5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.357 -6.901 -7.522 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.062 -7.284 -7.183 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.454 -5.629 -6.935 1.00 0.00 H new ATOM 94 N SER A 7 -2.854 -8.643 -3.237 1.00 0.00 N ATOM 95 CA SER A 7 -3.645 -9.844 -2.985 1.00 0.00 C ATOM 96 C SER A 7 -5.094 -9.653 -3.424 1.00 0.00 C ATOM 97 O SER A 7 -5.707 -10.558 -3.991 1.00 0.00 O ATOM 98 CB SER A 7 -3.596 -10.201 -1.498 1.00 0.00 C ATOM 99 OG SER A 7 -4.420 -11.318 -1.213 1.00 0.00 O ATOM 0 H SER A 7 -2.254 -8.368 -2.459 1.00 0.00 H new ATOM 0 HA SER A 7 -3.216 -10.659 -3.569 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.569 -10.420 -1.207 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.920 -9.346 -0.905 1.00 0.00 H new ATOM 0 HG SER A 7 -4.370 -11.526 -0.257 1.00 0.00 H new ATOM 105 N SER A 8 -5.634 -8.468 -3.156 1.00 0.00 N ATOM 106 CA SER A 8 -7.010 -8.150 -3.521 1.00 0.00 C ATOM 107 C SER A 8 -7.050 -7.035 -4.561 1.00 0.00 C ATOM 108 O SER A 8 -8.122 -6.631 -5.012 1.00 0.00 O ATOM 109 CB SER A 8 -7.804 -7.741 -2.279 1.00 0.00 C ATOM 110 OG SER A 8 -9.126 -8.247 -2.327 1.00 0.00 O ATOM 0 H SER A 8 -5.138 -7.711 -2.686 1.00 0.00 H new ATOM 0 HA SER A 8 -7.464 -9.041 -3.955 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.302 -8.111 -1.385 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.830 -6.654 -2.203 1.00 0.00 H new ATOM 0 HG SER A 8 -9.611 -7.972 -1.521 1.00 0.00 H new ATOM 116 N GLY A 9 -5.872 -6.544 -4.937 1.00 0.00 N ATOM 117 CA GLY A 9 -5.790 -5.482 -5.923 1.00 0.00 C ATOM 118 C GLY A 9 -5.276 -4.182 -5.336 1.00 0.00 C ATOM 119 O GLY A 9 -5.699 -3.099 -5.742 1.00 0.00 O ATOM 0 H GLY A 9 -4.973 -6.863 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.134 -5.795 -6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.776 -5.316 -6.356 1.00 0.00 H new ATOM 123 N GLY A 10 -4.363 -4.290 -4.377 1.00 0.00 N ATOM 124 CA GLY A 10 -3.805 -3.109 -3.746 1.00 0.00 C ATOM 125 C GLY A 10 -2.620 -2.547 -4.508 1.00 0.00 C ATOM 126 O GLY A 10 -2.122 -3.173 -5.444 1.00 0.00 O ATOM 0 H GLY A 10 -3.999 -5.176 -4.025 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.578 -2.344 -3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.496 -3.356 -2.730 1.00 0.00 H new ATOM 130 N GLN A 11 -2.168 -1.363 -4.106 1.00 0.00 N ATOM 131 CA GLN A 11 -1.034 -0.714 -4.755 1.00 0.00 C ATOM 132 C GLN A 11 -0.270 0.158 -3.767 1.00 0.00 C ATOM 133 O GLN A 11 -0.819 0.595 -2.756 1.00 0.00 O ATOM 134 CB GLN A 11 -1.507 0.131 -5.938 1.00 0.00 C ATOM 135 CG GLN A 11 -0.625 -0.003 -7.169 1.00 0.00 C ATOM 136 CD GLN A 11 -1.417 -0.308 -8.424 1.00 0.00 C ATOM 137 OE1 GLN A 11 -1.835 -1.444 -8.648 1.00 0.00 O ATOM 138 NE2 GLN A 11 -1.627 0.709 -9.251 1.00 0.00 N ATOM 0 H GLN A 11 -2.570 -0.833 -3.333 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.364 -1.492 -5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.525 -0.158 -6.197 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.540 1.178 -5.637 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.066 0.921 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.105 -0.795 -7.003 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.262 1.634 -9.025 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.154 0.565 -10.113 1.00 0.00 H new ATOM 147 N CYS A 12 1.001 0.405 -4.065 1.00 0.00 N ATOM 148 CA CYS A 12 1.841 1.224 -3.199 1.00 0.00 C ATOM 149 C CYS A 12 1.509 2.703 -3.347 1.00 0.00 C ATOM 150 O CYS A 12 1.686 3.286 -4.416 1.00 0.00 O ATOM 151 CB CYS A 12 3.322 0.999 -3.510 1.00 0.00 C ATOM 152 SG CYS A 12 3.695 -0.611 -4.284 1.00 0.00 S ATOM 0 H CYS A 12 1.471 0.051 -4.898 1.00 0.00 H new ATOM 0 HA CYS A 12 1.641 0.922 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.667 1.794 -4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.892 1.084 -2.585 1.00 0.00 H new ATOM 157 N LEU A 13 1.043 3.307 -2.260 1.00 0.00 N ATOM 158 CA LEU A 13 0.702 4.723 -2.260 1.00 0.00 C ATOM 159 C LEU A 13 1.795 5.528 -1.569 1.00 0.00 C ATOM 160 O LEU A 13 1.920 5.498 -0.344 1.00 0.00 O ATOM 161 CB LEU A 13 -0.639 4.959 -1.561 1.00 0.00 C ATOM 162 CG LEU A 13 -1.826 5.225 -2.493 1.00 0.00 C ATOM 163 CD1 LEU A 13 -1.536 6.396 -3.422 1.00 0.00 C ATOM 164 CD2 LEU A 13 -2.163 3.977 -3.296 1.00 0.00 C ATOM 0 H LEU A 13 0.893 2.837 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 13 0.616 5.052 -3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.868 4.088 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.533 5.807 -0.884 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.688 5.485 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.394 6.565 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.348 7.292 -2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.659 6.171 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.008 4.184 -3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.300 3.686 -3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.422 3.166 -2.616 1.00 0.00 H new ATOM 176 N TYR A 14 2.586 6.242 -2.363 1.00 0.00 N ATOM 177 CA TYR A 14 3.678 7.055 -1.837 1.00 0.00 C ATOM 178 C TYR A 14 3.199 7.968 -0.710 1.00 0.00 C ATOM 179 O TYR A 14 3.998 8.437 0.101 1.00 0.00 O ATOM 180 CB TYR A 14 4.293 7.888 -2.960 1.00 0.00 C ATOM 181 CG TYR A 14 5.477 7.229 -3.629 1.00 0.00 C ATOM 182 CD1 TYR A 14 5.294 6.224 -4.570 1.00 0.00 C ATOM 183 CD2 TYR A 14 6.776 7.614 -3.323 1.00 0.00 C ATOM 184 CE1 TYR A 14 6.373 5.620 -5.187 1.00 0.00 C ATOM 185 CE2 TYR A 14 7.860 7.016 -3.937 1.00 0.00 C ATOM 186 CZ TYR A 14 7.653 6.019 -4.867 1.00 0.00 C ATOM 187 OH TYR A 14 8.730 5.421 -5.479 1.00 0.00 O ATOM 0 H TYR A 14 2.491 6.274 -3.378 1.00 0.00 H new ATOM 0 HA TYR A 14 4.433 6.384 -1.427 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.529 8.089 -3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.605 8.851 -2.556 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.292 5.910 -4.824 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.941 8.393 -2.594 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.214 4.839 -5.916 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.864 7.328 -3.690 1.00 0.00 H new ATOM 0 HH TYR A 14 9.560 5.819 -5.142 1.00 0.00 H new ATOM 197 N SER A 15 1.893 8.213 -0.664 1.00 0.00 N ATOM 198 CA SER A 15 1.311 9.066 0.366 1.00 0.00 C ATOM 199 C SER A 15 0.193 8.338 1.104 1.00 0.00 C ATOM 200 O SER A 15 -0.160 7.210 0.758 1.00 0.00 O ATOM 201 CB SER A 15 0.771 10.355 -0.256 1.00 0.00 C ATOM 202 OG SER A 15 1.407 11.494 0.296 1.00 0.00 O ATOM 0 H SER A 15 1.218 7.833 -1.328 1.00 0.00 H new ATOM 0 HA SER A 15 2.094 9.316 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.927 10.335 -1.335 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.304 10.419 -0.090 1.00 0.00 H new ATOM 0 HG SER A 15 1.045 12.304 -0.120 1.00 0.00 H new ATOM 208 N ALA A 16 -0.359 8.992 2.122 1.00 0.00 N ATOM 209 CA ALA A 16 -1.439 8.413 2.912 1.00 0.00 C ATOM 210 C ALA A 16 -2.577 7.936 2.017 1.00 0.00 C ATOM 211 O ALA A 16 -2.849 8.532 0.973 1.00 0.00 O ATOM 212 CB ALA A 16 -1.949 9.427 3.926 1.00 0.00 C ATOM 0 H ALA A 16 -0.075 9.925 2.419 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.046 7.548 3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.755 8.983 4.510 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.136 9.717 4.591 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.322 10.308 3.404 1.00 0.00 H new ATOM 218 N CYS A 17 -3.229 6.853 2.432 1.00 0.00 N ATOM 219 CA CYS A 17 -4.338 6.278 1.676 1.00 0.00 C ATOM 220 C CYS A 17 -5.306 7.362 1.201 1.00 0.00 C ATOM 221 O CYS A 17 -5.853 8.112 2.009 1.00 0.00 O ATOM 222 CB CYS A 17 -5.085 5.253 2.531 1.00 0.00 C ATOM 223 SG CYS A 17 -5.171 3.587 1.795 1.00 0.00 S ATOM 0 H CYS A 17 -3.007 6.353 3.293 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.923 5.782 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.598 5.184 3.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.099 5.613 2.707 1.00 0.00 H new ATOM 228 N PRO A 18 -5.530 7.461 -0.124 1.00 0.00 N ATOM 229 CA PRO A 18 -6.426 8.453 -0.700 1.00 0.00 C ATOM 230 C PRO A 18 -7.870 7.960 -0.782 1.00 0.00 C ATOM 231 O PRO A 18 -8.730 8.411 -0.025 1.00 0.00 O ATOM 232 CB PRO A 18 -5.845 8.668 -2.096 1.00 0.00 C ATOM 233 CG PRO A 18 -5.137 7.394 -2.445 1.00 0.00 C ATOM 234 CD PRO A 18 -4.923 6.616 -1.166 1.00 0.00 C ATOM 0 HA PRO A 18 -6.480 9.361 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.632 8.888 -2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.157 9.513 -2.107 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.727 6.811 -3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.182 7.607 -2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.399 5.636 -1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.863 6.447 -0.975 1.00 0.00 H new ATOM 242 N ILE A 19 -8.127 7.036 -1.707 1.00 0.00 N ATOM 243 CA ILE A 19 -9.462 6.478 -1.893 1.00 0.00 C ATOM 244 C ILE A 19 -10.004 5.875 -0.592 1.00 0.00 C ATOM 245 O ILE A 19 -9.368 5.970 0.459 1.00 0.00 O ATOM 246 CB ILE A 19 -9.459 5.418 -3.014 1.00 0.00 C ATOM 247 CG1 ILE A 19 -10.845 5.308 -3.655 1.00 0.00 C ATOM 248 CG2 ILE A 19 -8.997 4.067 -2.488 1.00 0.00 C ATOM 249 CD1 ILE A 19 -10.863 4.499 -4.935 1.00 0.00 C ATOM 0 H ILE A 19 -7.423 6.658 -2.341 1.00 0.00 H new ATOM 0 HA ILE A 19 -10.122 7.295 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.752 5.737 -3.780 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -11.531 4.854 -2.940 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.219 6.310 -3.864 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.005 3.339 -3.299 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -7.986 4.158 -2.091 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.669 3.735 -1.697 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -11.878 4.466 -5.330 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -10.203 4.963 -5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -10.520 3.485 -4.729 1.00 0.00 H new ATOM 261 N PHE A 20 -11.183 5.263 -0.663 1.00 0.00 N ATOM 262 CA PHE A 20 -11.806 4.662 0.514 1.00 0.00 C ATOM 263 C PHE A 20 -11.159 3.326 0.887 1.00 0.00 C ATOM 264 O PHE A 20 -11.826 2.433 1.410 1.00 0.00 O ATOM 265 CB PHE A 20 -13.309 4.465 0.283 1.00 0.00 C ATOM 266 CG PHE A 20 -13.672 4.116 -1.134 1.00 0.00 C ATOM 267 CD1 PHE A 20 -13.232 2.932 -1.706 1.00 0.00 C ATOM 268 CD2 PHE A 20 -14.456 4.972 -1.892 1.00 0.00 C ATOM 269 CE1 PHE A 20 -13.569 2.609 -3.006 1.00 0.00 C ATOM 270 CE2 PHE A 20 -14.795 4.654 -3.193 1.00 0.00 C ATOM 271 CZ PHE A 20 -14.351 3.471 -3.751 1.00 0.00 C ATOM 0 H PHE A 20 -11.726 5.170 -1.521 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.653 5.350 1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.667 3.675 0.943 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.832 5.378 0.566 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.619 2.255 -1.129 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.806 5.898 -1.460 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.221 1.683 -3.440 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.406 5.329 -3.773 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.615 3.220 -4.768 1.00 0.00 H new ATOM 281 N THR A 21 -9.858 3.196 0.631 1.00 0.00 N ATOM 282 CA THR A 21 -9.140 1.968 0.961 1.00 0.00 C ATOM 283 C THR A 21 -8.709 1.972 2.426 1.00 0.00 C ATOM 284 O THR A 21 -9.327 2.636 3.259 1.00 0.00 O ATOM 285 CB THR A 21 -7.895 1.777 0.072 1.00 0.00 C ATOM 286 OG1 THR A 21 -7.339 3.048 -0.279 1.00 0.00 O ATOM 287 CG2 THR A 21 -8.243 1.000 -1.190 1.00 0.00 C ATOM 0 H THR A 21 -9.284 3.920 0.199 1.00 0.00 H new ATOM 0 HA THR A 21 -9.827 1.141 0.781 1.00 0.00 H new ATOM 0 HB THR A 21 -7.159 1.207 0.638 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.735 3.348 0.432 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.348 0.878 -1.801 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.633 0.019 -0.918 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.998 1.546 -1.757 1.00 0.00 H new ATOM 295 N LYS A 22 -7.647 1.234 2.735 1.00 0.00 N ATOM 296 CA LYS A 22 -7.138 1.164 4.098 1.00 0.00 C ATOM 297 C LYS A 22 -5.675 0.733 4.105 1.00 0.00 C ATOM 298 O LYS A 22 -5.363 -0.436 3.879 1.00 0.00 O ATOM 299 CB LYS A 22 -7.979 0.193 4.935 1.00 0.00 C ATOM 300 CG LYS A 22 -8.409 -1.056 4.182 1.00 0.00 C ATOM 301 CD LYS A 22 -9.659 -1.671 4.791 1.00 0.00 C ATOM 302 CE LYS A 22 -9.481 -3.160 5.047 1.00 0.00 C ATOM 303 NZ LYS A 22 -10.387 -3.652 6.123 1.00 0.00 N ATOM 0 H LYS A 22 -7.124 0.677 2.060 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.208 2.158 4.539 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.407 -0.103 5.814 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.867 0.713 5.294 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.597 -0.806 3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.600 -1.786 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.895 -1.166 5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.505 -1.515 4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.676 -3.712 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.446 -3.359 5.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.234 -4.671 6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.184 -3.144 7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.376 -3.486 5.847 1.00 0.00 H new ATOM 317 N ILE A 23 -4.782 1.685 4.363 1.00 0.00 N ATOM 318 CA ILE A 23 -3.353 1.399 4.398 1.00 0.00 C ATOM 319 C ILE A 23 -3.021 0.447 5.541 1.00 0.00 C ATOM 320 O ILE A 23 -3.535 0.588 6.651 1.00 0.00 O ATOM 321 CB ILE A 23 -2.513 2.693 4.536 1.00 0.00 C ATOM 322 CG1 ILE A 23 -1.087 2.373 5.013 1.00 0.00 C ATOM 323 CG2 ILE A 23 -3.200 3.688 5.465 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.908 2.411 6.515 1.00 0.00 C ATOM 0 H ILE A 23 -5.023 2.658 4.550 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.097 0.926 3.450 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.436 3.156 3.552 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.809 1.383 4.651 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.397 3.084 4.559 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.592 4.589 5.547 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.179 3.946 5.061 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.321 3.241 6.452 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.126 2.174 6.764 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.151 3.407 6.885 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.570 1.680 6.979 1.00 0.00 H new ATOM 336 N GLN A 24 -2.154 -0.519 5.261 1.00 0.00 N ATOM 337 CA GLN A 24 -1.746 -1.495 6.263 1.00 0.00 C ATOM 338 C GLN A 24 -0.276 -1.315 6.624 1.00 0.00 C ATOM 339 O GLN A 24 0.056 -0.884 7.729 1.00 0.00 O ATOM 340 CB GLN A 24 -1.977 -2.911 5.741 1.00 0.00 C ATOM 341 CG GLN A 24 -3.018 -3.698 6.525 1.00 0.00 C ATOM 342 CD GLN A 24 -4.281 -2.903 6.796 1.00 0.00 C ATOM 343 OE1 GLN A 24 -4.870 -3.001 7.872 1.00 0.00 O ATOM 344 NE2 GLN A 24 -4.706 -2.110 5.819 1.00 0.00 N ATOM 0 H GLN A 24 -1.720 -0.647 4.347 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.348 -1.337 7.158 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.288 -2.856 4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.032 -3.454 5.764 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.275 -4.601 5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.586 -4.017 7.473 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.188 -2.058 4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.551 -1.553 5.946 1.00 0.00 H new ATOM 353 N GLY A 25 0.598 -1.649 5.681 1.00 0.00 N ATOM 354 CA GLY A 25 2.024 -1.521 5.908 1.00 0.00 C ATOM 355 C GLY A 25 2.716 -0.731 4.816 1.00 0.00 C ATOM 356 O GLY A 25 2.157 0.232 4.288 1.00 0.00 O ATOM 0 H GLY A 25 0.342 -2.007 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.194 -1.033 6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.469 -2.514 5.972 1.00 0.00 H new ATOM 360 N THR A 26 3.935 -1.135 4.477 1.00 0.00 N ATOM 361 CA THR A 26 4.704 -0.455 3.443 1.00 0.00 C ATOM 362 C THR A 26 4.960 -1.367 2.249 1.00 0.00 C ATOM 363 O THR A 26 5.173 -2.570 2.403 1.00 0.00 O ATOM 364 CB THR A 26 6.053 0.047 3.989 1.00 0.00 C ATOM 365 OG1 THR A 26 6.337 -0.581 5.246 1.00 0.00 O ATOM 366 CG2 THR A 26 6.037 1.558 4.164 1.00 0.00 C ATOM 0 H THR A 26 4.411 -1.930 4.903 1.00 0.00 H new ATOM 0 HA THR A 26 4.108 0.398 3.119 1.00 0.00 H new ATOM 0 HB THR A 26 6.830 -0.212 3.270 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.197 -0.258 5.586 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.001 1.890 4.551 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.849 2.034 3.201 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.250 1.835 4.865 1.00 0.00 H new ATOM 374 N CYS A 27 4.938 -0.780 1.058 1.00 0.00 N ATOM 375 CA CYS A 27 5.169 -1.523 -0.173 1.00 0.00 C ATOM 376 C CYS A 27 6.664 -1.706 -0.418 1.00 0.00 C ATOM 377 O CYS A 27 7.253 -2.704 -0.001 1.00 0.00 O ATOM 378 CB CYS A 27 4.527 -0.791 -1.354 1.00 0.00 C ATOM 379 SG CYS A 27 4.013 -1.879 -2.721 1.00 0.00 S ATOM 0 H CYS A 27 4.761 0.215 0.920 1.00 0.00 H new ATOM 0 HA CYS A 27 4.713 -2.508 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.657 -0.241 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.233 -0.055 -1.737 1.00 0.00 H new ATOM 384 N TYR A 28 7.269 -0.734 -1.098 1.00 0.00 N ATOM 385 CA TYR A 28 8.697 -0.773 -1.403 1.00 0.00 C ATOM 386 C TYR A 28 9.543 -0.772 -0.126 1.00 0.00 C ATOM 387 O TYR A 28 9.097 -1.221 0.929 1.00 0.00 O ATOM 388 CB TYR A 28 9.075 0.413 -2.295 1.00 0.00 C ATOM 389 CG TYR A 28 8.157 0.594 -3.485 1.00 0.00 C ATOM 390 CD1 TYR A 28 7.891 -0.460 -4.352 1.00 0.00 C ATOM 391 CD2 TYR A 28 7.558 1.821 -3.742 1.00 0.00 C ATOM 392 CE1 TYR A 28 7.055 -0.297 -5.439 1.00 0.00 C ATOM 393 CE2 TYR A 28 6.720 1.992 -4.828 1.00 0.00 C ATOM 394 CZ TYR A 28 6.472 0.930 -5.673 1.00 0.00 C ATOM 395 OH TYR A 28 5.638 1.096 -6.755 1.00 0.00 O ATOM 0 H TYR A 28 6.789 0.094 -1.450 1.00 0.00 H new ATOM 0 HA TYR A 28 8.904 -1.701 -1.936 1.00 0.00 H new ATOM 0 HB2 TYR A 28 9.065 1.324 -1.697 1.00 0.00 H new ATOM 0 HB3 TYR A 28 10.096 0.277 -2.652 1.00 0.00 H new ATOM 0 HD1 TYR A 28 8.346 -1.423 -4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 28 7.750 2.655 -3.083 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.859 -1.126 -6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.262 2.952 -5.014 1.00 0.00 H new ATOM 0 HH TYR A 28 5.309 2.019 -6.776 1.00 0.00 H new ATOM 405 N ARG A 29 10.772 -0.267 -0.236 1.00 0.00 N ATOM 406 CA ARG A 29 11.690 -0.207 0.898 1.00 0.00 C ATOM 407 C ARG A 29 11.029 0.421 2.123 1.00 0.00 C ATOM 408 O ARG A 29 11.294 0.018 3.255 1.00 0.00 O ATOM 409 CB ARG A 29 12.943 0.584 0.518 1.00 0.00 C ATOM 410 CG ARG A 29 12.653 2.004 0.060 1.00 0.00 C ATOM 411 CD ARG A 29 13.592 2.430 -1.057 1.00 0.00 C ATOM 412 NE ARG A 29 12.904 2.544 -2.339 1.00 0.00 N ATOM 413 CZ ARG A 29 13.498 2.938 -3.460 1.00 0.00 C ATOM 414 NH1 ARG A 29 14.788 3.247 -3.456 1.00 0.00 N ATOM 415 NH2 ARG A 29 12.806 3.021 -4.587 1.00 0.00 N ATOM 0 H ARG A 29 11.155 0.108 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 29 11.969 -1.229 1.155 1.00 0.00 H new ATOM 0 HB2 ARG A 29 13.614 0.618 1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 29 13.469 0.055 -0.277 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.621 2.073 -0.284 1.00 0.00 H new ATOM 0 HG3 ARG A 29 12.754 2.688 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 29 14.046 3.388 -0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.403 1.707 -1.144 1.00 0.00 H new ATOM 0 HE ARG A 29 11.912 2.308 -2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.325 3.182 -2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.243 3.549 -4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.814 2.782 -4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.265 3.324 -5.446 1.00 0.00 H new ATOM 429 N GLY A 30 10.171 1.408 1.891 1.00 0.00 N ATOM 430 CA GLY A 30 9.492 2.070 2.990 1.00 0.00 C ATOM 431 C GLY A 30 9.177 3.522 2.693 1.00 0.00 C ATOM 432 O GLY A 30 9.096 4.346 3.605 1.00 0.00 O ATOM 0 H GLY A 30 9.934 1.761 0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.566 1.540 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.114 2.013 3.883 1.00 0.00 H new ATOM 436 N LYS A 31 8.997 3.836 1.415 1.00 0.00 N ATOM 437 CA LYS A 31 8.686 5.198 0.999 1.00 0.00 C ATOM 438 C LYS A 31 7.202 5.337 0.685 1.00 0.00 C ATOM 439 O LYS A 31 6.633 6.424 0.786 1.00 0.00 O ATOM 440 CB LYS A 31 9.518 5.583 -0.226 1.00 0.00 C ATOM 441 CG LYS A 31 10.648 6.550 0.084 1.00 0.00 C ATOM 442 CD LYS A 31 11.966 6.075 -0.505 1.00 0.00 C ATOM 443 CE LYS A 31 13.151 6.582 0.302 1.00 0.00 C ATOM 444 NZ LYS A 31 12.982 6.326 1.760 1.00 0.00 N ATOM 0 H LYS A 31 9.061 3.165 0.649 1.00 0.00 H new ATOM 0 HA LYS A 31 8.933 5.871 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.936 4.679 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.863 6.031 -0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.405 7.535 -0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.749 6.659 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.982 4.985 -0.532 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.051 6.421 -1.535 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.062 6.097 -0.048 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.274 7.652 0.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.907 6.112 2.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.579 7.169 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.342 5.518 1.899 1.00 0.00 H new ATOM 458 N ALA A 32 6.583 4.225 0.305 1.00 0.00 N ATOM 459 CA ALA A 32 5.165 4.211 -0.025 1.00 0.00 C ATOM 460 C ALA A 32 4.414 3.208 0.843 1.00 0.00 C ATOM 461 O ALA A 32 4.908 2.112 1.106 1.00 0.00 O ATOM 462 CB ALA A 32 4.970 3.885 -1.497 1.00 0.00 C ATOM 0 H ALA A 32 7.044 3.319 0.218 1.00 0.00 H new ATOM 0 HA ALA A 32 4.759 5.203 0.173 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.905 3.878 -1.730 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.470 4.638 -2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.395 2.905 -1.712 1.00 0.00 H new ATOM 468 N LYS A 33 3.219 3.588 1.285 1.00 0.00 N ATOM 469 CA LYS A 33 2.402 2.718 2.122 1.00 0.00 C ATOM 470 C LYS A 33 1.448 1.890 1.270 1.00 0.00 C ATOM 471 O LYS A 33 0.624 2.434 0.535 1.00 0.00 O ATOM 472 CB LYS A 33 1.611 3.545 3.134 1.00 0.00 C ATOM 473 CG LYS A 33 2.350 4.784 3.618 1.00 0.00 C ATOM 474 CD LYS A 33 1.748 5.330 4.903 1.00 0.00 C ATOM 475 CE LYS A 33 1.686 4.264 5.986 1.00 0.00 C ATOM 476 NZ LYS A 33 1.130 4.797 7.261 1.00 0.00 N ATOM 0 H LYS A 33 2.796 4.492 1.077 1.00 0.00 H new ATOM 0 HA LYS A 33 3.067 2.041 2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.666 3.849 2.683 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.368 2.918 3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.400 4.541 3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.318 5.552 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.342 6.173 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.745 5.707 4.705 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.071 3.432 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.686 3.869 6.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.105 4.039 7.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.731 5.574 7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.166 5.151 7.098 1.00 0.00 H new ATOM 490 N CYS A 34 1.569 0.573 1.374 1.00 0.00 N ATOM 491 CA CYS A 34 0.721 -0.337 0.611 1.00 0.00 C ATOM 492 C CYS A 34 -0.741 -0.196 1.021 1.00 0.00 C ATOM 493 O CYS A 34 -1.122 -0.555 2.137 1.00 0.00 O ATOM 494 CB CYS A 34 1.185 -1.781 0.808 1.00 0.00 C ATOM 495 SG CYS A 34 1.536 -2.666 -0.743 1.00 0.00 S ATOM 0 H CYS A 34 2.246 0.110 1.980 1.00 0.00 H new ATOM 0 HA CYS A 34 0.806 -0.076 -0.444 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.083 -1.782 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.419 -2.326 1.359 1.00 0.00 H new ATOM 500 N CYS A 35 -1.555 0.329 0.110 1.00 0.00 N ATOM 501 CA CYS A 35 -2.977 0.523 0.370 1.00 0.00 C ATOM 502 C CYS A 35 -3.813 -0.498 -0.397 1.00 0.00 C ATOM 503 O CYS A 35 -3.537 -0.786 -1.561 1.00 0.00 O ATOM 504 CB CYS A 35 -3.399 1.938 -0.031 1.00 0.00 C ATOM 505 SG CYS A 35 -3.247 3.171 1.301 1.00 0.00 S ATOM 0 H CYS A 35 -1.253 0.628 -0.817 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.148 0.384 1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.793 2.259 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.434 1.913 -0.371 1.00 0.00 H new ATOM 510 N LYS A 36 -4.837 -1.038 0.257 1.00 0.00 N ATOM 511 CA LYS A 36 -5.710 -2.021 -0.376 1.00 0.00 C ATOM 512 C LYS A 36 -7.130 -1.935 0.183 1.00 0.00 C ATOM 513 O LYS A 36 -8.056 -2.454 -0.475 1.00 0.00 O ATOM 514 CB LYS A 36 -5.139 -3.435 -0.192 1.00 0.00 C ATOM 515 CG LYS A 36 -5.801 -4.243 0.917 1.00 0.00 C ATOM 516 CD LYS A 36 -4.831 -4.522 2.052 1.00 0.00 C ATOM 517 CE LYS A 36 -5.134 -3.655 3.261 1.00 0.00 C ATOM 518 NZ LYS A 36 -6.110 -4.304 4.181 1.00 0.00 N ATOM 519 OXT LYS A 36 -7.302 -1.350 1.273 1.00 0.00 O ATOM 0 H LYS A 36 -5.082 -0.813 1.221 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.758 -1.800 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.240 -3.979 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.072 -3.358 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.665 -3.699 1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.171 -5.185 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.888 -5.574 2.332 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.811 -4.337 1.715 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.209 -3.448 3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.531 -2.696 2.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.483 -3.597 4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.894 -4.706 3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.636 -5.063 4.711 1.00 0.00 H new