USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=11 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 22 LYS NZ :NH3+ 146:sc= -0.391 (180deg=-0.986) USER MOD Set 1.2: A 24 GLN : amide:sc= -3.12 K(o=-3.5,f=-2!) USER MOD Set 2.1: A 14 TYR OH : rot 110:sc= 0.271 USER MOD Set 2.2: A 31 LYS NZ :NH3+ 174:sc= 0.289 (180deg=0) USER MOD Set 3.1: A 4 ASN : amide:sc= -2.68! C(o=-2.7!,f=-4.7!) USER MOD Set 3.2: A 7 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 2 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.1) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.212 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 33 LYS NZ :NH3+ 180:sc= -0.472 (180deg=-0.472) USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= -4.86! (180deg=-5.56!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 -7.468 7.697 -0.247 1.00 0.00 N ATOM 16 CA HIS A 2 -6.230 7.091 -0.724 1.00 0.00 C ATOM 17 C HIS A 2 -5.053 7.492 0.161 1.00 0.00 C ATOM 18 O HIS A 2 -4.622 8.646 0.154 1.00 0.00 O ATOM 19 CB HIS A 2 -5.965 7.498 -2.180 1.00 0.00 C ATOM 20 CG HIS A 2 -4.520 7.435 -2.579 1.00 0.00 C ATOM 21 ND1 HIS A 2 -3.744 8.560 -2.763 1.00 0.00 N ATOM 22 CD2 HIS A 2 -3.709 6.377 -2.825 1.00 0.00 C ATOM 23 CE1 HIS A 2 -2.520 8.198 -3.105 1.00 0.00 C ATOM 24 NE2 HIS A 2 -2.473 6.880 -3.149 1.00 0.00 N ATOM 0 HA HIS A 2 -6.339 6.008 -0.676 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.542 6.848 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.330 8.513 -2.335 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.984 5.334 -2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -1.698 8.867 -3.313 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -1.651 6.324 -3.386 1.00 0.00 H new ATOM 33 N TYR A 3 -4.536 6.529 0.915 1.00 0.00 N ATOM 34 CA TYR A 3 -3.405 6.775 1.799 1.00 0.00 C ATOM 35 C TYR A 3 -2.207 7.275 1.002 1.00 0.00 C ATOM 36 O TYR A 3 -2.051 6.940 -0.173 1.00 0.00 O ATOM 37 CB TYR A 3 -3.035 5.493 2.546 1.00 0.00 C ATOM 38 CG TYR A 3 -2.444 5.737 3.915 1.00 0.00 C ATOM 39 CD1 TYR A 3 -1.105 6.072 4.066 1.00 0.00 C ATOM 40 CD2 TYR A 3 -3.227 5.632 5.057 1.00 0.00 C ATOM 41 CE1 TYR A 3 -0.562 6.294 5.316 1.00 0.00 C ATOM 42 CE2 TYR A 3 -2.693 5.853 6.311 1.00 0.00 C ATOM 43 CZ TYR A 3 -1.360 6.184 6.435 1.00 0.00 C ATOM 44 OH TYR A 3 -0.824 6.405 7.682 1.00 0.00 O ATOM 0 H TYR A 3 -4.883 5.570 0.931 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.689 7.540 2.522 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.926 4.873 2.650 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.321 4.927 1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.478 6.160 3.191 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.271 5.373 4.963 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.482 6.552 5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.315 5.767 7.189 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.520 6.289 8.362 1.00 0.00 H new ATOM 54 N ASN A 4 -1.364 8.077 1.643 1.00 0.00 N ATOM 55 CA ASN A 4 -0.181 8.618 0.986 1.00 0.00 C ATOM 56 C ASN A 4 0.783 7.498 0.612 1.00 0.00 C ATOM 57 O ASN A 4 1.700 7.167 1.363 1.00 0.00 O ATOM 58 CB ASN A 4 0.505 9.647 1.890 1.00 0.00 C ATOM 59 CG ASN A 4 1.782 10.204 1.295 1.00 0.00 C ATOM 60 OD1 ASN A 4 1.769 11.251 0.648 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.894 9.515 1.521 1.00 0.00 N ATOM 0 H ASN A 4 -1.478 8.366 2.615 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.491 9.119 0.069 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.186 10.467 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.731 9.184 2.851 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.785 9.849 1.153 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.858 8.652 2.063 1.00 0.00 H new ATOM 68 N CYS A 5 0.557 6.919 -0.560 1.00 0.00 N ATOM 69 CA CYS A 5 1.389 5.833 -1.061 1.00 0.00 C ATOM 70 C CYS A 5 2.093 6.261 -2.342 1.00 0.00 C ATOM 71 O CYS A 5 3.290 6.550 -2.338 1.00 0.00 O ATOM 72 CB CYS A 5 0.537 4.588 -1.319 1.00 0.00 C ATOM 73 SG CYS A 5 1.153 3.082 -0.501 1.00 0.00 S ATOM 0 H CYS A 5 -0.202 7.186 -1.186 1.00 0.00 H new ATOM 0 HA CYS A 5 2.141 5.592 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.481 4.781 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.488 4.411 -2.393 1.00 0.00 H new ATOM 78 N VAL A 6 1.333 6.316 -3.434 1.00 0.00 N ATOM 79 CA VAL A 6 1.864 6.731 -4.728 1.00 0.00 C ATOM 80 C VAL A 6 2.518 8.111 -4.641 1.00 0.00 C ATOM 81 O VAL A 6 3.147 8.568 -5.596 1.00 0.00 O ATOM 82 CB VAL A 6 0.762 6.754 -5.808 1.00 0.00 C ATOM 83 CG1 VAL A 6 -0.138 7.969 -5.641 1.00 0.00 C ATOM 84 CG2 VAL A 6 1.378 6.724 -7.199 1.00 0.00 C ATOM 0 H VAL A 6 0.342 6.076 -3.446 1.00 0.00 H new ATOM 0 HA VAL A 6 2.619 5.997 -5.011 1.00 0.00 H new ATOM 0 HB VAL A 6 0.147 5.863 -5.686 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.906 7.962 -6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.611 7.939 -4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.457 8.878 -5.730 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.586 6.741 -7.948 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.021 7.594 -7.331 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.969 5.815 -7.316 1.00 0.00 H new ATOM 94 N SER A 7 2.349 8.762 -3.486 1.00 0.00 N ATOM 95 CA SER A 7 2.901 10.094 -3.235 1.00 0.00 C ATOM 96 C SER A 7 4.211 10.307 -3.983 1.00 0.00 C ATOM 97 O SER A 7 4.365 11.272 -4.732 1.00 0.00 O ATOM 98 CB SER A 7 3.136 10.288 -1.738 1.00 0.00 C ATOM 99 OG SER A 7 4.136 11.265 -1.500 1.00 0.00 O ATOM 0 H SER A 7 1.825 8.379 -2.699 1.00 0.00 H new ATOM 0 HA SER A 7 2.178 10.825 -3.596 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.206 10.591 -1.257 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.434 9.341 -1.288 1.00 0.00 H new ATOM 0 HG SER A 7 4.266 11.371 -0.535 1.00 0.00 H new ATOM 105 N SER A 8 5.149 9.393 -3.772 1.00 0.00 N ATOM 106 CA SER A 8 6.452 9.465 -4.423 1.00 0.00 C ATOM 107 C SER A 8 6.650 8.285 -5.367 1.00 0.00 C ATOM 108 O SER A 8 7.189 8.435 -6.464 1.00 0.00 O ATOM 109 CB SER A 8 7.569 9.492 -3.378 1.00 0.00 C ATOM 110 OG SER A 8 7.041 9.414 -2.065 1.00 0.00 O ATOM 0 H SER A 8 5.032 8.591 -3.153 1.00 0.00 H new ATOM 0 HA SER A 8 6.490 10.385 -5.006 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.251 8.659 -3.549 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.150 10.408 -3.486 1.00 0.00 H new ATOM 0 HG SER A 8 7.775 9.431 -1.416 1.00 0.00 H new ATOM 116 N GLY A 9 6.208 7.110 -4.929 1.00 0.00 N ATOM 117 CA GLY A 9 6.341 5.913 -5.739 1.00 0.00 C ATOM 118 C GLY A 9 5.808 4.681 -5.034 1.00 0.00 C ATOM 119 O GLY A 9 6.417 3.613 -5.093 1.00 0.00 O ATOM 0 H GLY A 9 5.759 6.966 -4.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.806 6.051 -6.679 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.391 5.761 -5.989 1.00 0.00 H new ATOM 123 N GLY A 10 4.670 4.834 -4.363 1.00 0.00 N ATOM 124 CA GLY A 10 4.073 3.721 -3.648 1.00 0.00 C ATOM 125 C GLY A 10 3.033 2.987 -4.472 1.00 0.00 C ATOM 126 O GLY A 10 2.541 3.511 -5.471 1.00 0.00 O ATOM 0 H GLY A 10 4.151 5.710 -4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.856 3.022 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.611 4.089 -2.732 1.00 0.00 H new ATOM 130 N GLN A 11 2.699 1.771 -4.050 1.00 0.00 N ATOM 131 CA GLN A 11 1.711 0.959 -4.752 1.00 0.00 C ATOM 132 C GLN A 11 0.986 0.033 -3.780 1.00 0.00 C ATOM 133 O GLN A 11 1.547 -0.376 -2.764 1.00 0.00 O ATOM 134 CB GLN A 11 2.381 0.136 -5.856 1.00 0.00 C ATOM 135 CG GLN A 11 3.856 -0.136 -5.607 1.00 0.00 C ATOM 136 CD GLN A 11 4.569 -0.649 -6.843 1.00 0.00 C ATOM 137 OE1 GLN A 11 5.394 0.050 -7.433 1.00 0.00 O ATOM 138 NE2 GLN A 11 4.254 -1.875 -7.241 1.00 0.00 N ATOM 0 H GLN A 11 3.099 1.326 -3.224 1.00 0.00 H new ATOM 0 HA GLN A 11 0.981 1.630 -5.205 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.857 -0.815 -5.957 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.273 0.661 -6.805 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.339 0.780 -5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.957 -0.866 -4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.565 -2.418 -6.722 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.701 -2.274 -8.066 1.00 0.00 H new ATOM 147 N CYS A 12 -0.263 -0.292 -4.096 1.00 0.00 N ATOM 148 CA CYS A 12 -1.061 -1.168 -3.246 1.00 0.00 C ATOM 149 C CYS A 12 -1.055 -2.601 -3.764 1.00 0.00 C ATOM 150 O CYS A 12 -1.578 -2.887 -4.841 1.00 0.00 O ATOM 151 CB CYS A 12 -2.496 -0.659 -3.151 1.00 0.00 C ATOM 152 SG CYS A 12 -2.742 1.020 -3.819 1.00 0.00 S ATOM 0 H CYS A 12 -0.744 0.037 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.612 -1.161 -2.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.150 -1.349 -3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.805 -0.670 -2.106 1.00 0.00 H new ATOM 157 N LEU A 13 -0.469 -3.500 -2.979 1.00 0.00 N ATOM 158 CA LEU A 13 -0.401 -4.909 -3.343 1.00 0.00 C ATOM 159 C LEU A 13 -1.485 -5.693 -2.616 1.00 0.00 C ATOM 160 O LEU A 13 -1.684 -5.520 -1.414 1.00 0.00 O ATOM 161 CB LEU A 13 0.975 -5.484 -3.002 1.00 0.00 C ATOM 162 CG LEU A 13 1.964 -5.538 -4.167 1.00 0.00 C ATOM 163 CD1 LEU A 13 3.101 -4.550 -3.949 1.00 0.00 C ATOM 164 CD2 LEU A 13 2.506 -6.949 -4.339 1.00 0.00 C ATOM 0 H LEU A 13 -0.034 -3.276 -2.084 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.560 -4.995 -4.418 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.413 -4.887 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.843 -6.493 -2.611 1.00 0.00 H new ATOM 0 HG LEU A 13 1.438 -5.258 -5.080 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.795 -4.603 -4.788 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.697 -3.540 -3.875 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.627 -4.798 -3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.208 -6.970 -5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.016 -7.256 -3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.682 -7.633 -4.542 1.00 0.00 H new ATOM 176 N TYR A 14 -2.187 -6.551 -3.350 1.00 0.00 N ATOM 177 CA TYR A 14 -3.256 -7.358 -2.771 1.00 0.00 C ATOM 178 C TYR A 14 -2.764 -8.131 -1.549 1.00 0.00 C ATOM 179 O TYR A 14 -3.557 -8.531 -0.697 1.00 0.00 O ATOM 180 CB TYR A 14 -3.811 -8.325 -3.816 1.00 0.00 C ATOM 181 CG TYR A 14 -5.180 -7.940 -4.332 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.368 -6.767 -5.052 1.00 0.00 C ATOM 183 CD2 TYR A 14 -6.285 -8.750 -4.099 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.617 -6.412 -5.525 1.00 0.00 C ATOM 185 CE2 TYR A 14 -7.537 -8.402 -4.570 1.00 0.00 C ATOM 186 CZ TYR A 14 -7.698 -7.232 -5.281 1.00 0.00 C ATOM 187 OH TYR A 14 -8.943 -6.882 -5.751 1.00 0.00 O ATOM 0 H TYR A 14 -2.035 -6.705 -4.347 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.050 -6.685 -2.449 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.117 -8.377 -4.655 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.863 -9.324 -3.383 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.524 -6.122 -5.245 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.163 -9.666 -3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.746 -5.496 -6.083 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.385 -9.044 -4.382 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.202 -7.489 -6.475 1.00 0.00 H new ATOM 197 N SER A 15 -1.452 -8.330 -1.469 1.00 0.00 N ATOM 198 CA SER A 15 -0.853 -9.046 -0.349 1.00 0.00 C ATOM 199 C SER A 15 0.031 -8.113 0.473 1.00 0.00 C ATOM 200 O SER A 15 0.471 -7.072 -0.017 1.00 0.00 O ATOM 201 CB SER A 15 -0.031 -10.233 -0.855 1.00 0.00 C ATOM 202 OG SER A 15 -0.168 -11.352 0.004 1.00 0.00 O ATOM 0 H SER A 15 -0.783 -8.005 -2.167 1.00 0.00 H new ATOM 0 HA SER A 15 -1.656 -9.418 0.288 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.355 -10.501 -1.861 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.019 -9.949 -0.923 1.00 0.00 H new ATOM 0 HG SER A 15 0.366 -12.098 -0.342 1.00 0.00 H new ATOM 208 N ALA A 16 0.288 -8.492 1.722 1.00 0.00 N ATOM 209 CA ALA A 16 1.122 -7.689 2.610 1.00 0.00 C ATOM 210 C ALA A 16 2.464 -7.374 1.966 1.00 0.00 C ATOM 211 O ALA A 16 2.921 -8.089 1.074 1.00 0.00 O ATOM 212 CB ALA A 16 1.323 -8.407 3.936 1.00 0.00 C ATOM 0 H ALA A 16 -0.070 -9.350 2.142 1.00 0.00 H new ATOM 0 HA ALA A 16 0.610 -6.745 2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.947 -7.797 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.356 -8.573 4.410 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.811 -9.366 3.760 1.00 0.00 H new ATOM 218 N CYS A 17 3.076 -6.288 2.425 1.00 0.00 N ATOM 219 CA CYS A 17 4.368 -5.840 1.907 1.00 0.00 C ATOM 220 C CYS A 17 5.308 -7.015 1.636 1.00 0.00 C ATOM 221 O CYS A 17 5.754 -7.689 2.565 1.00 0.00 O ATOM 222 CB CYS A 17 5.024 -4.873 2.894 1.00 0.00 C ATOM 223 SG CYS A 17 5.235 -3.183 2.249 1.00 0.00 S ATOM 0 H CYS A 17 2.695 -5.695 3.162 1.00 0.00 H new ATOM 0 HA CYS A 17 4.184 -5.331 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.421 -4.832 3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.000 -5.267 3.178 1.00 0.00 H new ATOM 228 N PRO A 18 5.626 -7.275 0.353 1.00 0.00 N ATOM 229 CA PRO A 18 6.516 -8.365 -0.033 1.00 0.00 C ATOM 230 C PRO A 18 7.989 -7.972 0.064 1.00 0.00 C ATOM 231 O PRO A 18 8.698 -8.422 0.964 1.00 0.00 O ATOM 232 CB PRO A 18 6.119 -8.638 -1.483 1.00 0.00 C ATOM 233 CG PRO A 18 5.582 -7.343 -2.003 1.00 0.00 C ATOM 234 CD PRO A 18 5.143 -6.521 -0.819 1.00 0.00 C ATOM 0 HA PRO A 18 6.417 -9.232 0.619 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.976 -8.970 -2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.368 -9.426 -1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.345 -6.814 -2.574 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.744 -7.520 -2.678 1.00 0.00 H new ATOM 0 HD2 PRO A 18 5.571 -5.519 -0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 18 4.060 -6.404 -0.797 1.00 0.00 H new ATOM 242 N ILE A 19 8.441 -7.132 -0.867 1.00 0.00 N ATOM 243 CA ILE A 19 9.826 -6.672 -0.887 1.00 0.00 C ATOM 244 C ILE A 19 10.212 -6.003 0.438 1.00 0.00 C ATOM 245 O ILE A 19 9.445 -6.024 1.401 1.00 0.00 O ATOM 246 CB ILE A 19 10.067 -5.710 -2.070 1.00 0.00 C ATOM 247 CG1 ILE A 19 11.526 -5.776 -2.529 1.00 0.00 C ATOM 248 CG2 ILE A 19 9.679 -4.283 -1.709 1.00 0.00 C ATOM 249 CD1 ILE A 19 11.689 -5.733 -4.033 1.00 0.00 C ATOM 0 H ILE A 19 7.864 -6.756 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 19 10.462 -7.547 -1.018 1.00 0.00 H new ATOM 0 HB ILE A 19 9.431 -6.028 -2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.075 -4.944 -2.088 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.977 -6.693 -2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.860 -3.630 -2.562 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.622 -4.249 -1.444 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.276 -3.947 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.748 -5.784 -4.286 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.168 -6.580 -4.480 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.268 -4.804 -4.418 1.00 0.00 H new ATOM 261 N PHE A 20 11.405 -5.412 0.485 1.00 0.00 N ATOM 262 CA PHE A 20 11.885 -4.748 1.696 1.00 0.00 C ATOM 263 C PHE A 20 11.159 -3.425 1.950 1.00 0.00 C ATOM 264 O PHE A 20 11.692 -2.540 2.621 1.00 0.00 O ATOM 265 CB PHE A 20 13.394 -4.505 1.604 1.00 0.00 C ATOM 266 CG PHE A 20 13.814 -3.765 0.365 1.00 0.00 C ATOM 267 CD1 PHE A 20 13.788 -2.379 0.325 1.00 0.00 C ATOM 268 CD2 PHE A 20 14.238 -4.455 -0.760 1.00 0.00 C ATOM 269 CE1 PHE A 20 14.175 -1.697 -0.812 1.00 0.00 C ATOM 270 CE2 PHE A 20 14.627 -3.778 -1.900 1.00 0.00 C ATOM 271 CZ PHE A 20 14.595 -2.397 -1.927 1.00 0.00 C ATOM 0 H PHE A 20 12.056 -5.379 -0.300 1.00 0.00 H new ATOM 0 HA PHE A 20 11.672 -5.410 2.536 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.716 -3.941 2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.910 -5.465 1.635 1.00 0.00 H new ATOM 0 HD1 PHE A 20 13.461 -1.826 1.193 1.00 0.00 H new ATOM 0 HD2 PHE A 20 14.265 -5.535 -0.745 1.00 0.00 H new ATOM 0 HE1 PHE A 20 14.149 -0.617 -0.830 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.956 -4.328 -2.769 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.898 -1.866 -2.817 1.00 0.00 H new ATOM 281 N THR A 21 9.944 -3.294 1.424 1.00 0.00 N ATOM 282 CA THR A 21 9.160 -2.077 1.614 1.00 0.00 C ATOM 283 C THR A 21 8.554 -2.040 3.013 1.00 0.00 C ATOM 284 O THR A 21 8.985 -2.774 3.903 1.00 0.00 O ATOM 285 CB THR A 21 8.031 -1.961 0.573 1.00 0.00 C ATOM 286 OG1 THR A 21 7.564 -3.264 0.206 1.00 0.00 O ATOM 287 CG2 THR A 21 8.510 -1.220 -0.667 1.00 0.00 C ATOM 0 H THR A 21 9.483 -4.012 0.865 1.00 0.00 H new ATOM 0 HA THR A 21 9.841 -1.235 1.486 1.00 0.00 H new ATOM 0 HB THR A 21 7.213 -1.396 1.021 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.862 -3.547 0.828 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.695 -1.151 -1.387 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.834 -0.217 -0.389 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.344 -1.760 -1.114 1.00 0.00 H new ATOM 295 N LYS A 22 7.552 -1.186 3.204 1.00 0.00 N ATOM 296 CA LYS A 22 6.892 -1.066 4.499 1.00 0.00 C ATOM 297 C LYS A 22 5.471 -0.538 4.341 1.00 0.00 C ATOM 298 O LYS A 22 5.263 0.617 3.969 1.00 0.00 O ATOM 299 CB LYS A 22 7.693 -0.148 5.427 1.00 0.00 C ATOM 300 CG LYS A 22 8.147 1.145 4.770 1.00 0.00 C ATOM 301 CD LYS A 22 8.445 2.220 5.804 1.00 0.00 C ATOM 302 CE LYS A 22 8.649 3.580 5.155 1.00 0.00 C ATOM 303 NZ LYS A 22 7.574 3.896 4.174 1.00 0.00 N ATOM 0 H LYS A 22 7.181 -0.569 2.481 1.00 0.00 H new ATOM 0 HA LYS A 22 6.842 -2.060 4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.084 0.093 6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.568 -0.687 5.789 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.038 0.957 4.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.374 1.499 4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.623 2.277 6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.338 1.947 6.366 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.674 4.350 5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.616 3.601 4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.383 4.918 4.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.879 3.612 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.708 3.379 4.429 1.00 0.00 H new ATOM 317 N ILE A 23 4.496 -1.394 4.625 1.00 0.00 N ATOM 318 CA ILE A 23 3.093 -1.017 4.515 1.00 0.00 C ATOM 319 C ILE A 23 2.683 -0.107 5.668 1.00 0.00 C ATOM 320 O ILE A 23 2.952 -0.402 6.833 1.00 0.00 O ATOM 321 CB ILE A 23 2.176 -2.262 4.480 1.00 0.00 C ATOM 322 CG1 ILE A 23 0.701 -1.856 4.567 1.00 0.00 C ATOM 323 CG2 ILE A 23 2.553 -3.242 5.585 1.00 0.00 C ATOM 324 CD1 ILE A 23 0.157 -1.769 5.976 1.00 0.00 C ATOM 0 H ILE A 23 4.652 -2.354 4.933 1.00 0.00 H new ATOM 0 HA ILE A 23 2.976 -0.475 3.577 1.00 0.00 H new ATOM 0 HB ILE A 23 2.321 -2.769 3.526 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.574 -0.888 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.105 -2.575 4.005 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.895 -4.110 5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.586 -3.563 5.450 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.448 -2.755 6.555 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.892 -1.476 5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.247 -2.741 6.462 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.723 -1.028 6.540 1.00 0.00 H new ATOM 336 N GLN A 24 2.024 0.997 5.334 1.00 0.00 N ATOM 337 CA GLN A 24 1.567 1.951 6.337 1.00 0.00 C ATOM 338 C GLN A 24 0.083 1.761 6.625 1.00 0.00 C ATOM 339 O GLN A 24 -0.356 1.856 7.772 1.00 0.00 O ATOM 340 CB GLN A 24 1.823 3.383 5.865 1.00 0.00 C ATOM 341 CG GLN A 24 2.870 4.125 6.684 1.00 0.00 C ATOM 342 CD GLN A 24 4.015 3.232 7.127 1.00 0.00 C ATOM 343 OE1 GLN A 24 3.953 2.600 8.182 1.00 0.00 O ATOM 344 NE2 GLN A 24 5.069 3.178 6.322 1.00 0.00 N ATOM 0 H GLN A 24 1.794 1.254 4.374 1.00 0.00 H new ATOM 0 HA GLN A 24 2.127 1.772 7.255 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.141 3.360 4.823 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.887 3.940 5.901 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.267 4.951 6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.395 4.561 7.563 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.078 3.718 5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.870 2.596 6.568 1.00 0.00 H new ATOM 353 N GLY A 25 -0.684 1.494 5.574 1.00 0.00 N ATOM 354 CA GLY A 25 -2.113 1.294 5.728 1.00 0.00 C ATOM 355 C GLY A 25 -2.708 0.486 4.593 1.00 0.00 C ATOM 356 O GLY A 25 -2.027 -0.344 3.991 1.00 0.00 O ATOM 0 H GLY A 25 -0.341 1.412 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.306 0.786 6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.609 2.263 5.780 1.00 0.00 H new ATOM 360 N THR A 26 -3.981 0.728 4.299 1.00 0.00 N ATOM 361 CA THR A 26 -4.668 0.015 3.229 1.00 0.00 C ATOM 362 C THR A 26 -5.068 0.961 2.105 1.00 0.00 C ATOM 363 O THR A 26 -5.336 2.141 2.334 1.00 0.00 O ATOM 364 CB THR A 26 -5.926 -0.706 3.748 1.00 0.00 C ATOM 365 OG1 THR A 26 -6.195 -0.313 5.100 1.00 0.00 O ATOM 366 CG2 THR A 26 -5.752 -2.216 3.679 1.00 0.00 C ATOM 0 H THR A 26 -4.558 1.413 4.787 1.00 0.00 H new ATOM 0 HA THR A 26 -3.966 -0.726 2.845 1.00 0.00 H new ATOM 0 HB THR A 26 -6.766 -0.423 3.114 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.997 -0.775 5.421 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.653 -2.703 4.051 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.578 -2.515 2.646 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.900 -2.512 4.291 1.00 0.00 H new ATOM 374 N CYS A 27 -5.103 0.430 0.889 1.00 0.00 N ATOM 375 CA CYS A 27 -5.467 1.218 -0.284 1.00 0.00 C ATOM 376 C CYS A 27 -6.967 1.141 -0.557 1.00 0.00 C ATOM 377 O CYS A 27 -7.735 1.984 -0.093 1.00 0.00 O ATOM 378 CB CYS A 27 -4.686 0.731 -1.506 1.00 0.00 C ATOM 379 SG CYS A 27 -3.673 2.015 -2.310 1.00 0.00 S ATOM 0 H CYS A 27 -4.883 -0.546 0.688 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.212 2.259 -0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.037 -0.091 -1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.389 0.330 -2.236 1.00 0.00 H new ATOM 384 N TYR A 28 -7.376 0.127 -1.318 1.00 0.00 N ATOM 385 CA TYR A 28 -8.783 -0.064 -1.663 1.00 0.00 C ATOM 386 C TYR A 28 -9.641 -0.277 -0.417 1.00 0.00 C ATOM 387 O TYR A 28 -9.215 0.011 0.702 1.00 0.00 O ATOM 388 CB TYR A 28 -8.938 -1.254 -2.615 1.00 0.00 C ATOM 389 CG TYR A 28 -7.869 -1.324 -3.684 1.00 0.00 C ATOM 390 CD1 TYR A 28 -7.543 -0.206 -4.444 1.00 0.00 C ATOM 391 CD2 TYR A 28 -7.185 -2.507 -3.932 1.00 0.00 C ATOM 392 CE1 TYR A 28 -6.567 -0.267 -5.420 1.00 0.00 C ATOM 393 CE2 TYR A 28 -6.208 -2.575 -4.906 1.00 0.00 C ATOM 394 CZ TYR A 28 -5.903 -1.453 -5.647 1.00 0.00 C ATOM 395 OH TYR A 28 -4.931 -1.518 -6.618 1.00 0.00 O ATOM 0 H TYR A 28 -6.750 -0.577 -1.708 1.00 0.00 H new ATOM 0 HA TYR A 28 -9.129 0.843 -2.159 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.919 -2.176 -2.035 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -9.915 -1.199 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.061 0.725 -4.268 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.421 -3.388 -3.354 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.326 0.610 -6.002 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.685 -3.503 -5.086 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.560 -2.425 -6.650 1.00 0.00 H new ATOM 405 N ARG A 29 -10.855 -0.782 -0.625 1.00 0.00 N ATOM 406 CA ARG A 29 -11.783 -1.036 0.473 1.00 0.00 C ATOM 407 C ARG A 29 -11.114 -1.835 1.587 1.00 0.00 C ATOM 408 O ARG A 29 -11.427 -1.657 2.765 1.00 0.00 O ATOM 409 CB ARG A 29 -13.016 -1.783 -0.038 1.00 0.00 C ATOM 410 CG ARG A 29 -14.318 -1.296 0.577 1.00 0.00 C ATOM 411 CD ARG A 29 -14.738 -2.163 1.752 1.00 0.00 C ATOM 412 NE ARG A 29 -15.869 -1.590 2.478 1.00 0.00 N ATOM 413 CZ ARG A 29 -16.189 -1.918 3.727 1.00 0.00 C ATOM 414 NH1 ARG A 29 -15.471 -2.819 4.385 1.00 0.00 N ATOM 415 NH2 ARG A 29 -17.228 -1.346 4.318 1.00 0.00 N ATOM 0 H ARG A 29 -11.219 -1.024 -1.547 1.00 0.00 H new ATOM 0 HA ARG A 29 -12.091 -0.074 0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -13.073 -1.676 -1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.900 -2.846 0.172 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -14.201 -0.264 0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -15.103 -1.301 -0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.004 -3.157 1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.895 -2.285 2.432 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.447 -0.899 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.671 -3.262 3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.719 -3.068 5.342 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.783 -0.654 3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.473 -1.598 5.276 1.00 0.00 H new ATOM 429 N GLY A 30 -10.190 -2.714 1.210 1.00 0.00 N ATOM 430 CA GLY A 30 -9.492 -3.522 2.193 1.00 0.00 C ATOM 431 C GLY A 30 -9.041 -4.859 1.639 1.00 0.00 C ATOM 432 O GLY A 30 -9.142 -5.883 2.316 1.00 0.00 O ATOM 0 H GLY A 30 -9.913 -2.881 0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.624 -2.973 2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.146 -3.690 3.049 1.00 0.00 H new ATOM 436 N LYS A 31 -8.541 -4.852 0.408 1.00 0.00 N ATOM 437 CA LYS A 31 -8.071 -6.075 -0.233 1.00 0.00 C ATOM 438 C LYS A 31 -6.570 -6.011 -0.497 1.00 0.00 C ATOM 439 O LYS A 31 -5.905 -7.042 -0.604 1.00 0.00 O ATOM 440 CB LYS A 31 -8.822 -6.312 -1.544 1.00 0.00 C ATOM 441 CG LYS A 31 -10.270 -6.732 -1.349 1.00 0.00 C ATOM 442 CD LYS A 31 -10.934 -7.074 -2.673 1.00 0.00 C ATOM 443 CE LYS A 31 -10.813 -8.555 -2.991 1.00 0.00 C ATOM 444 NZ LYS A 31 -11.018 -8.832 -4.440 1.00 0.00 N ATOM 0 H LYS A 31 -8.451 -4.013 -0.166 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.267 -6.906 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.794 -5.399 -2.139 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -8.303 -7.081 -2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -10.313 -7.596 -0.685 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -10.821 -5.928 -0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -11.987 -6.794 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.476 -6.491 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -9.828 -8.911 -2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -11.546 -9.112 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.828 -9.836 -4.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -12.000 -8.610 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.370 -8.243 -5.001 1.00 0.00 H new ATOM 458 N ALA A 32 -6.042 -4.795 -0.602 1.00 0.00 N ATOM 459 CA ALA A 32 -4.619 -4.599 -0.853 1.00 0.00 C ATOM 460 C ALA A 32 -4.018 -3.610 0.137 1.00 0.00 C ATOM 461 O ALA A 32 -4.652 -2.619 0.502 1.00 0.00 O ATOM 462 CB ALA A 32 -4.397 -4.120 -2.279 1.00 0.00 C ATOM 0 H ALA A 32 -6.578 -3.932 -0.517 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.117 -5.557 -0.720 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.330 -3.978 -2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.783 -4.863 -2.977 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.919 -3.175 -2.431 1.00 0.00 H new ATOM 468 N LYS A 33 -2.792 -3.885 0.568 1.00 0.00 N ATOM 469 CA LYS A 33 -2.104 -3.021 1.516 1.00 0.00 C ATOM 470 C LYS A 33 -1.222 -2.011 0.795 1.00 0.00 C ATOM 471 O LYS A 33 -0.473 -2.363 -0.116 1.00 0.00 O ATOM 472 CB LYS A 33 -1.254 -3.853 2.474 1.00 0.00 C ATOM 473 CG LYS A 33 -2.040 -4.936 3.198 1.00 0.00 C ATOM 474 CD LYS A 33 -2.199 -4.620 4.679 1.00 0.00 C ATOM 475 CE LYS A 33 -2.615 -3.174 4.903 1.00 0.00 C ATOM 476 NZ LYS A 33 -2.895 -2.890 6.338 1.00 0.00 N ATOM 0 H LYS A 33 -2.255 -4.701 0.275 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.861 -2.479 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.441 -4.317 1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.798 -3.192 3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.024 -5.040 2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.532 -5.893 3.082 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.944 -5.285 5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.259 -4.813 5.195 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.826 -2.511 4.549 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.503 -2.956 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.175 -1.894 6.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.666 -3.505 6.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.040 -3.073 6.901 1.00 0.00 H new ATOM 490 N CYS A 34 -1.311 -0.757 1.216 1.00 0.00 N ATOM 491 CA CYS A 34 -0.513 0.306 0.616 1.00 0.00 C ATOM 492 C CYS A 34 0.923 0.246 1.128 1.00 0.00 C ATOM 493 O CYS A 34 1.173 0.397 2.324 1.00 0.00 O ATOM 494 CB CYS A 34 -1.131 1.674 0.919 1.00 0.00 C ATOM 495 SG CYS A 34 0.085 2.997 1.224 1.00 0.00 S ATOM 0 H CYS A 34 -1.926 -0.450 1.969 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.502 0.163 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.766 1.966 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.777 1.582 1.792 1.00 0.00 H new ATOM 500 N CYS A 35 1.862 0.016 0.215 1.00 0.00 N ATOM 501 CA CYS A 35 3.272 -0.074 0.575 1.00 0.00 C ATOM 502 C CYS A 35 4.084 1.013 -0.119 1.00 0.00 C ATOM 503 O CYS A 35 3.788 1.397 -1.250 1.00 0.00 O ATOM 504 CB CYS A 35 3.827 -1.448 0.200 1.00 0.00 C ATOM 505 SG CYS A 35 3.441 -2.762 1.400 1.00 0.00 S ATOM 0 H CYS A 35 1.671 -0.111 -0.779 1.00 0.00 H new ATOM 0 HA CYS A 35 3.353 0.067 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.431 -1.734 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.909 -1.374 0.095 1.00 0.00 H new ATOM 510 N LYS A 36 5.114 1.500 0.566 1.00 0.00 N ATOM 511 CA LYS A 36 5.979 2.539 0.015 1.00 0.00 C ATOM 512 C LYS A 36 7.448 2.199 0.242 1.00 0.00 C ATOM 513 O LYS A 36 8.309 2.837 -0.399 1.00 0.00 O ATOM 514 CB LYS A 36 5.657 3.897 0.644 1.00 0.00 C ATOM 515 CG LYS A 36 4.167 4.177 0.763 1.00 0.00 C ATOM 516 CD LYS A 36 3.796 4.625 2.168 1.00 0.00 C ATOM 517 CE LYS A 36 3.949 3.492 3.171 1.00 0.00 C ATOM 518 NZ LYS A 36 2.945 2.414 2.948 1.00 0.00 N ATOM 519 OXT LYS A 36 7.725 1.299 1.062 1.00 0.00 O ATOM 0 H LYS A 36 5.371 1.192 1.504 1.00 0.00 H new ATOM 0 HA LYS A 36 5.795 2.593 -1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.107 3.944 1.636 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.119 4.683 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.882 4.948 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.605 3.279 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.429 5.462 2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.767 4.984 2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.953 3.074 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.841 3.885 4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.231 1.560 3.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.014 2.731 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.888 2.197 1.932 1.00 0.00 H new