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= -2.52 K(o=-1.1,f=0.13) USER MOD Set 1.2: A 36 LYS NZ :NH3+ -158:sc= 1.46 (180deg=0.164) USER MOD Single : A 2 HIS : no HD1:sc= -0.578 K(o=-0.58,f=-1.4) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0951 K(o=-0.095,f=-0.65) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.132 USER MOD Single : A 21 THR OG1 : rot 180:sc= -1.29 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -155:sc= -0.659 (180deg=-1.71!) USER MOD ----------------------------------------------------------------- ATOM 15 N HIS A 2 8.928 5.187 -0.943 1.00 0.00 N ATOM 16 CA HIS A 2 7.676 4.618 -0.458 1.00 0.00 C ATOM 17 C HIS A 2 6.484 5.411 -0.991 1.00 0.00 C ATOM 18 O HIS A 2 6.411 6.629 -0.827 1.00 0.00 O ATOM 19 CB HIS A 2 7.677 4.585 1.078 1.00 0.00 C ATOM 20 CG HIS A 2 6.405 5.057 1.719 1.00 0.00 C ATOM 21 ND1 HIS A 2 6.195 6.368 2.096 1.00 0.00 N ATOM 22 CD2 HIS A 2 5.279 4.385 2.062 1.00 0.00 C ATOM 23 CE1 HIS A 2 4.999 6.481 2.645 1.00 0.00 C ATOM 24 NE2 HIS A 2 4.423 5.294 2.635 1.00 0.00 N ATOM 0 HA HIS A 2 7.585 3.596 -0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 2 7.875 3.564 1.405 1.00 0.00 H new ATOM 0 HB3 HIS A 2 8.500 5.201 1.440 1.00 0.00 H new ATOM 0 HD2 HIS A 2 5.090 3.332 1.913 1.00 0.00 H new ATOM 0 HE1 HIS A 2 4.566 7.390 3.036 1.00 0.00 H new ATOM 0 HE2 HIS A 2 3.492 5.085 2.995 1.00 0.00 H new ATOM 33 N TYR A 3 5.557 4.708 -1.637 1.00 0.00 N ATOM 34 CA TYR A 3 4.369 5.341 -2.201 1.00 0.00 C ATOM 35 C TYR A 3 3.596 6.099 -1.128 1.00 0.00 C ATOM 36 O TYR A 3 3.547 5.679 0.026 1.00 0.00 O ATOM 37 CB TYR A 3 3.466 4.291 -2.850 1.00 0.00 C ATOM 38 CG TYR A 3 2.730 4.797 -4.071 1.00 0.00 C ATOM 39 CD1 TYR A 3 1.740 5.765 -3.958 1.00 0.00 C ATOM 40 CD2 TYR A 3 3.027 4.306 -5.336 1.00 0.00 C ATOM 41 CE1 TYR A 3 1.066 6.229 -5.072 1.00 0.00 C ATOM 42 CE2 TYR A 3 2.359 4.765 -6.454 1.00 0.00 C ATOM 43 CZ TYR A 3 1.380 5.727 -6.317 1.00 0.00 C ATOM 44 OH TYR A 3 0.712 6.187 -7.429 1.00 0.00 O ATOM 0 H TYR A 3 5.606 3.700 -1.783 1.00 0.00 H new ATOM 0 HA TYR A 3 4.693 6.052 -2.961 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.070 3.428 -3.132 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.739 3.945 -2.115 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.493 6.161 -2.984 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.793 3.553 -5.447 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.298 6.981 -4.968 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.602 4.373 -7.431 1.00 0.00 H new ATOM 0 HH TYR A 3 1.054 5.732 -8.227 1.00 0.00 H new ATOM 54 N ASN A 4 2.993 7.217 -1.518 1.00 0.00 N ATOM 55 CA ASN A 4 2.225 8.033 -0.598 1.00 0.00 C ATOM 56 C ASN A 4 0.984 7.290 -0.118 1.00 0.00 C ATOM 57 O ASN A 4 -0.107 7.454 -0.664 1.00 0.00 O ATOM 58 CB ASN A 4 1.837 9.340 -1.282 1.00 0.00 C ATOM 59 CG ASN A 4 2.892 10.416 -1.115 1.00 0.00 C ATOM 60 OD1 ASN A 4 3.932 10.389 -1.775 1.00 0.00 O ATOM 61 ND2 ASN A 4 2.632 11.370 -0.229 1.00 0.00 N ATOM 0 H ASN A 4 3.025 7.576 -2.472 1.00 0.00 H new ATOM 0 HA ASN A 4 2.838 8.253 0.276 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.674 9.157 -2.344 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.892 9.695 -0.871 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.307 12.119 -0.074 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.758 11.354 0.296 1.00 0.00 H new ATOM 68 N CYS A 5 1.168 6.472 0.910 1.00 0.00 N ATOM 69 CA CYS A 5 0.077 5.690 1.479 1.00 0.00 C ATOM 70 C CYS A 5 -0.424 6.322 2.772 1.00 0.00 C ATOM 71 O CYS A 5 -1.536 6.848 2.830 1.00 0.00 O ATOM 72 CB CYS A 5 0.541 4.260 1.749 1.00 0.00 C ATOM 73 SG CYS A 5 -0.332 3.004 0.765 1.00 0.00 S ATOM 0 H CYS A 5 2.068 6.332 1.369 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.742 5.673 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.609 4.190 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.404 4.038 2.807 1.00 0.00 H new ATOM 78 N VAL A 6 0.412 6.266 3.805 1.00 0.00 N ATOM 79 CA VAL A 6 0.070 6.831 5.106 1.00 0.00 C ATOM 80 C VAL A 6 -0.349 8.294 4.982 1.00 0.00 C ATOM 81 O VAL A 6 -1.029 8.831 5.857 1.00 0.00 O ATOM 82 CB VAL A 6 1.252 6.724 6.092 1.00 0.00 C ATOM 83 CG1 VAL A 6 2.400 7.623 5.657 1.00 0.00 C ATOM 84 CG2 VAL A 6 0.805 7.066 7.505 1.00 0.00 C ATOM 0 H VAL A 6 1.335 5.833 3.765 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.769 6.252 5.492 1.00 0.00 H new ATOM 0 HB VAL A 6 1.608 5.694 6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.222 7.532 6.366 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.741 7.324 4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.060 8.658 5.627 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.653 6.984 8.185 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.418 8.085 7.528 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.023 6.374 7.817 1.00 0.00 H new ATOM 94 N SER A 7 0.066 8.928 3.886 1.00 0.00 N ATOM 95 CA SER A 7 -0.256 10.330 3.631 1.00 0.00 C ATOM 96 C SER A 7 -1.727 10.620 3.914 1.00 0.00 C ATOM 97 O SER A 7 -2.073 11.686 4.425 1.00 0.00 O ATOM 98 CB SER A 7 0.073 10.693 2.182 1.00 0.00 C ATOM 99 OG SER A 7 -0.948 10.255 1.301 1.00 0.00 O ATOM 0 H SER A 7 0.629 8.489 3.157 1.00 0.00 H new ATOM 0 HA SER A 7 0.349 10.939 4.303 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.196 11.772 2.093 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.022 10.240 1.897 1.00 0.00 H new ATOM 0 HG SER A 7 -0.714 10.501 0.382 1.00 0.00 H new ATOM 105 N SER A 8 -2.587 9.664 3.578 1.00 0.00 N ATOM 106 CA SER A 8 -4.021 9.815 3.794 1.00 0.00 C ATOM 107 C SER A 8 -4.514 8.851 4.869 1.00 0.00 C ATOM 108 O SER A 8 -5.571 9.058 5.465 1.00 0.00 O ATOM 109 CB SER A 8 -4.780 9.574 2.488 1.00 0.00 C ATOM 110 OG SER A 8 -4.889 10.769 1.734 1.00 0.00 O ATOM 0 H SER A 8 -2.316 8.776 3.155 1.00 0.00 H new ATOM 0 HA SER A 8 -4.208 10.834 4.133 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.265 8.814 1.899 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.775 9.187 2.708 1.00 0.00 H new ATOM 0 HG SER A 8 -5.377 10.588 0.903 1.00 0.00 H new ATOM 116 N GLY A 9 -3.740 7.798 5.112 1.00 0.00 N ATOM 117 CA GLY A 9 -4.112 6.817 6.114 1.00 0.00 C ATOM 118 C GLY A 9 -4.324 5.436 5.524 1.00 0.00 C ATOM 119 O GLY A 9 -5.338 4.790 5.789 1.00 0.00 O ATOM 0 H GLY A 9 -2.861 7.607 4.632 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.334 6.768 6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.026 7.140 6.612 1.00 0.00 H new ATOM 123 N GLY A 10 -3.365 4.984 4.722 1.00 0.00 N ATOM 124 CA GLY A 10 -3.471 3.674 4.106 1.00 0.00 C ATOM 125 C GLY A 10 -2.619 2.633 4.806 1.00 0.00 C ATOM 126 O GLY A 10 -2.032 2.904 5.854 1.00 0.00 O ATOM 0 H GLY A 10 -2.517 5.501 4.488 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.513 3.354 4.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.170 3.742 3.061 1.00 0.00 H new ATOM 130 N GLN A 11 -2.549 1.440 4.224 1.00 0.00 N ATOM 131 CA GLN A 11 -1.762 0.354 4.794 1.00 0.00 C ATOM 132 C GLN A 11 -1.230 -0.556 3.694 1.00 0.00 C ATOM 133 O GLN A 11 -1.946 -0.882 2.747 1.00 0.00 O ATOM 134 CB GLN A 11 -2.601 -0.458 5.784 1.00 0.00 C ATOM 135 CG GLN A 11 -4.085 -0.482 5.455 1.00 0.00 C ATOM 136 CD GLN A 11 -4.943 0.018 6.600 1.00 0.00 C ATOM 137 OE1 GLN A 11 -4.641 -0.224 7.769 1.00 0.00 O ATOM 138 NE2 GLN A 11 -6.021 0.720 6.269 1.00 0.00 N ATOM 0 H GLN A 11 -3.029 1.201 3.356 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.918 0.791 5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.227 -1.482 5.809 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.467 -0.045 6.784 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.268 0.132 4.573 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.381 -1.500 5.201 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.233 0.897 5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.637 1.082 6.997 1.00 0.00 H new ATOM 147 N CYS A 12 0.029 -0.958 3.819 1.00 0.00 N ATOM 148 CA CYS A 12 0.650 -1.824 2.825 1.00 0.00 C ATOM 149 C CYS A 12 0.444 -3.296 3.159 1.00 0.00 C ATOM 150 O CYS A 12 1.014 -3.814 4.119 1.00 0.00 O ATOM 151 CB CYS A 12 2.141 -1.525 2.706 1.00 0.00 C ATOM 152 SG CYS A 12 2.675 -0.021 3.587 1.00 0.00 S ATOM 0 H CYS A 12 0.638 -0.699 4.596 1.00 0.00 H new ATOM 0 HA CYS A 12 0.167 -1.620 1.869 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.703 -2.376 3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.397 -1.425 1.651 1.00 0.00 H new ATOM 157 N LEU A 13 -0.368 -3.965 2.347 1.00 0.00 N ATOM 158 CA LEU A 13 -0.645 -5.382 2.535 1.00 0.00 C ATOM 159 C LEU A 13 0.104 -6.205 1.493 1.00 0.00 C ATOM 160 O LEU A 13 -0.067 -6.000 0.291 1.00 0.00 O ATOM 161 CB LEU A 13 -2.149 -5.649 2.439 1.00 0.00 C ATOM 162 CG LEU A 13 -3.027 -4.691 3.246 1.00 0.00 C ATOM 163 CD1 LEU A 13 -3.724 -3.702 2.325 1.00 0.00 C ATOM 164 CD2 LEU A 13 -4.045 -5.466 4.068 1.00 0.00 C ATOM 0 H LEU A 13 -0.847 -3.545 1.550 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.304 -5.676 3.528 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.446 -5.596 1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.344 -6.667 2.775 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.388 -4.131 3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.344 -3.029 2.917 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.978 -3.124 1.781 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.351 -4.244 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.661 -4.769 4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.679 -6.052 3.403 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.525 -6.134 4.755 1.00 0.00 H new ATOM 176 N TYR A 14 0.941 -7.126 1.961 1.00 0.00 N ATOM 177 CA TYR A 14 1.728 -7.973 1.071 1.00 0.00 C ATOM 178 C TYR A 14 0.849 -8.605 -0.004 1.00 0.00 C ATOM 179 O TYR A 14 1.287 -8.809 -1.137 1.00 0.00 O ATOM 180 CB TYR A 14 2.446 -9.058 1.871 1.00 0.00 C ATOM 181 CG TYR A 14 3.179 -8.532 3.085 1.00 0.00 C ATOM 182 CD1 TYR A 14 4.478 -8.050 2.982 1.00 0.00 C ATOM 183 CD2 TYR A 14 2.571 -8.516 4.334 1.00 0.00 C ATOM 184 CE1 TYR A 14 5.150 -7.567 4.089 1.00 0.00 C ATOM 185 CE2 TYR A 14 3.236 -8.035 5.445 1.00 0.00 C ATOM 186 CZ TYR A 14 4.525 -7.562 5.318 1.00 0.00 C ATOM 187 OH TYR A 14 5.190 -7.081 6.421 1.00 0.00 O ATOM 0 H TYR A 14 1.092 -7.305 2.954 1.00 0.00 H new ATOM 0 HA TYR A 14 2.471 -7.347 0.577 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.718 -9.803 2.192 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.157 -9.567 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.971 -8.053 2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.562 -8.886 4.438 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.159 -7.195 3.992 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.749 -8.029 6.409 1.00 0.00 H new ATOM 0 HH TYR A 14 4.609 -7.147 7.208 1.00 0.00 H new ATOM 197 N SER A 15 -0.395 -8.900 0.356 1.00 0.00 N ATOM 198 CA SER A 15 -1.341 -9.494 -0.580 1.00 0.00 C ATOM 199 C SER A 15 -2.262 -8.424 -1.155 1.00 0.00 C ATOM 200 O SER A 15 -2.312 -7.303 -0.648 1.00 0.00 O ATOM 201 CB SER A 15 -2.167 -10.579 0.112 1.00 0.00 C ATOM 202 OG SER A 15 -3.041 -11.218 -0.803 1.00 0.00 O ATOM 0 H SER A 15 -0.772 -8.737 1.290 1.00 0.00 H new ATOM 0 HA SER A 15 -0.778 -9.948 -1.395 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.501 -11.317 0.559 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.745 -10.138 0.924 1.00 0.00 H new ATOM 0 HG SER A 15 -3.556 -11.908 -0.336 1.00 0.00 H new ATOM 208 N ALA A 16 -2.989 -8.774 -2.213 1.00 0.00 N ATOM 209 CA ALA A 16 -3.908 -7.836 -2.847 1.00 0.00 C ATOM 210 C ALA A 16 -4.863 -7.238 -1.819 1.00 0.00 C ATOM 211 O ALA A 16 -5.318 -7.929 -0.907 1.00 0.00 O ATOM 212 CB ALA A 16 -4.684 -8.523 -3.961 1.00 0.00 C ATOM 0 H ALA A 16 -2.959 -9.697 -2.647 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.324 -7.025 -3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.365 -7.809 -4.424 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.988 -8.899 -4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.255 -9.354 -3.547 1.00 0.00 H new ATOM 218 N CYS A 17 -5.150 -5.948 -1.969 1.00 0.00 N ATOM 219 CA CYS A 17 -6.040 -5.239 -1.052 1.00 0.00 C ATOM 220 C CYS A 17 -7.305 -6.041 -0.751 1.00 0.00 C ATOM 221 O CYS A 17 -7.961 -6.548 -1.662 1.00 0.00 O ATOM 222 CB CYS A 17 -6.422 -3.880 -1.634 1.00 0.00 C ATOM 223 SG CYS A 17 -4.996 -2.874 -2.144 1.00 0.00 S ATOM 0 H CYS A 17 -4.777 -5.369 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.499 -5.101 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.073 -4.034 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.999 -3.327 -0.893 1.00 0.00 H new ATOM 228 N PRO A 18 -7.666 -6.159 0.540 1.00 0.00 N ATOM 229 CA PRO A 18 -8.856 -6.891 0.962 1.00 0.00 C ATOM 230 C PRO A 18 -10.128 -6.056 0.825 1.00 0.00 C ATOM 231 O PRO A 18 -10.967 -6.326 -0.034 1.00 0.00 O ATOM 232 CB PRO A 18 -8.566 -7.205 2.429 1.00 0.00 C ATOM 233 CG PRO A 18 -7.664 -6.109 2.896 1.00 0.00 C ATOM 234 CD PRO A 18 -6.940 -5.579 1.687 1.00 0.00 C ATOM 0 HA PRO A 18 -9.037 -7.776 0.352 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -9.485 -7.234 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.089 -8.179 2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.238 -5.318 3.377 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.955 -6.483 3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.958 -4.490 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.892 -5.880 1.688 1.00 0.00 H new ATOM 242 N ILE A 19 -10.261 -5.040 1.678 1.00 0.00 N ATOM 243 CA ILE A 19 -11.423 -4.156 1.658 1.00 0.00 C ATOM 244 C ILE A 19 -11.614 -3.504 0.283 1.00 0.00 C ATOM 245 O ILE A 19 -10.920 -3.841 -0.676 1.00 0.00 O ATOM 246 CB ILE A 19 -11.307 -3.076 2.753 1.00 0.00 C ATOM 247 CG1 ILE A 19 -12.695 -2.638 3.225 1.00 0.00 C ATOM 248 CG2 ILE A 19 -10.498 -1.882 2.266 1.00 0.00 C ATOM 249 CD1 ILE A 19 -13.058 -3.162 4.598 1.00 0.00 C ATOM 0 H ILE A 19 -9.573 -4.809 2.395 1.00 0.00 H new ATOM 0 HA ILE A 19 -12.302 -4.768 1.862 1.00 0.00 H new ATOM 0 HB ILE A 19 -10.777 -3.511 3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -12.739 -1.549 3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -13.439 -2.980 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.434 -1.138 3.060 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.495 -2.209 1.993 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.985 -1.443 1.396 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -14.054 -2.813 4.869 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -13.046 -4.252 4.586 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -12.335 -2.799 5.329 1.00 0.00 H new ATOM 261 N PHE A 20 -12.561 -2.573 0.192 1.00 0.00 N ATOM 262 CA PHE A 20 -12.848 -1.882 -1.064 1.00 0.00 C ATOM 263 C PHE A 20 -11.774 -0.848 -1.410 1.00 0.00 C ATOM 264 O PHE A 20 -12.047 0.120 -2.121 1.00 0.00 O ATOM 265 CB PHE A 20 -14.215 -1.198 -0.987 1.00 0.00 C ATOM 266 CG PHE A 20 -14.394 -0.345 0.237 1.00 0.00 C ATOM 267 CD1 PHE A 20 -13.912 0.955 0.270 1.00 0.00 C ATOM 268 CD2 PHE A 20 -15.043 -0.842 1.356 1.00 0.00 C ATOM 269 CE1 PHE A 20 -14.075 1.741 1.395 1.00 0.00 C ATOM 270 CE2 PHE A 20 -15.209 -0.060 2.484 1.00 0.00 C ATOM 271 CZ PHE A 20 -14.724 1.233 2.503 1.00 0.00 C ATOM 0 H PHE A 20 -13.144 -2.279 0.975 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.854 -2.633 -1.854 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.353 -0.579 -1.874 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.994 -1.960 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.403 1.358 -0.593 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.424 -1.853 1.347 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.695 2.752 1.408 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.717 -0.460 3.349 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.852 1.846 3.383 1.00 0.00 H new ATOM 281 N THR A 21 -10.555 -1.052 -0.916 1.00 0.00 N ATOM 282 CA THR A 21 -9.459 -0.127 -1.193 1.00 0.00 C ATOM 283 C THR A 21 -8.919 -0.335 -2.607 1.00 0.00 C ATOM 284 O THR A 21 -9.578 -0.952 -3.443 1.00 0.00 O ATOM 285 CB THR A 21 -8.310 -0.290 -0.182 1.00 0.00 C ATOM 286 OG1 THR A 21 -8.220 -1.655 0.242 1.00 0.00 O ATOM 287 CG2 THR A 21 -8.518 0.609 1.027 1.00 0.00 C ATOM 0 H THR A 21 -10.302 -1.844 -0.326 1.00 0.00 H new ATOM 0 HA THR A 21 -9.862 0.882 -1.102 1.00 0.00 H new ATOM 0 HB THR A 21 -7.381 -0.000 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.486 -1.750 0.884 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.693 0.475 1.726 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.555 1.650 0.705 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.455 0.348 1.518 1.00 0.00 H new ATOM 295 N LYS A 22 -7.718 0.180 -2.874 1.00 0.00 N ATOM 296 CA LYS A 22 -7.110 0.040 -4.191 1.00 0.00 C ATOM 297 C LYS A 22 -5.619 0.341 -4.134 1.00 0.00 C ATOM 298 O LYS A 22 -5.213 1.493 -3.977 1.00 0.00 O ATOM 299 CB LYS A 22 -7.791 0.973 -5.195 1.00 0.00 C ATOM 300 CG LYS A 22 -7.123 0.993 -6.561 1.00 0.00 C ATOM 301 CD LYS A 22 -6.774 2.409 -6.989 1.00 0.00 C ATOM 302 CE LYS A 22 -6.211 2.442 -8.401 1.00 0.00 C ATOM 303 NZ LYS A 22 -6.147 3.828 -8.941 1.00 0.00 N ATOM 0 H LYS A 22 -7.153 0.694 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.244 -0.992 -4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.831 0.668 -5.313 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.799 1.985 -4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.218 0.386 -6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.787 0.542 -7.299 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.664 3.036 -6.936 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.046 2.831 -6.296 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.213 2.005 -8.404 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.830 1.826 -9.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.758 3.807 -9.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.103 4.237 -8.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.535 4.409 -8.333 1.00 0.00 H new ATOM 317 N ILE A 23 -4.806 -0.700 -4.264 1.00 0.00 N ATOM 318 CA ILE A 23 -3.360 -0.542 -4.229 1.00 0.00 C ATOM 319 C ILE A 23 -2.868 0.195 -5.466 1.00 0.00 C ATOM 320 O ILE A 23 -3.335 -0.049 -6.579 1.00 0.00 O ATOM 321 CB ILE A 23 -2.639 -1.905 -4.128 1.00 0.00 C ATOM 322 CG1 ILE A 23 -1.125 -1.735 -4.291 1.00 0.00 C ATOM 323 CG2 ILE A 23 -3.202 -2.887 -5.149 1.00 0.00 C ATOM 324 CD1 ILE A 23 -0.643 -1.803 -5.723 1.00 0.00 C ATOM 0 H ILE A 23 -5.124 -1.660 -4.394 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.125 0.042 -3.339 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.819 -2.317 -3.135 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.831 -0.775 -3.866 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.620 -2.508 -3.712 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.681 -3.841 -5.062 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.266 -3.036 -4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.062 -2.488 -6.153 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.439 -1.674 -5.749 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.903 -2.772 -6.149 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.117 -1.012 -6.304 1.00 0.00 H new ATOM 336 N GLN A 24 -1.911 1.087 -5.261 1.00 0.00 N ATOM 337 CA GLN A 24 -1.333 1.855 -6.356 1.00 0.00 C ATOM 338 C GLN A 24 0.057 1.333 -6.701 1.00 0.00 C ATOM 339 O GLN A 24 0.394 1.157 -7.872 1.00 0.00 O ATOM 340 CB GLN A 24 -1.251 3.330 -5.979 1.00 0.00 C ATOM 341 CG GLN A 24 -2.298 4.192 -6.666 1.00 0.00 C ATOM 342 CD GLN A 24 -3.190 4.921 -5.681 1.00 0.00 C ATOM 343 OE1 GLN A 24 -2.938 6.075 -5.334 1.00 0.00 O ATOM 344 NE2 GLN A 24 -4.239 4.248 -5.225 1.00 0.00 N ATOM 0 H GLN A 24 -1.517 1.298 -4.344 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.976 1.744 -7.229 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.364 3.427 -4.899 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.260 3.707 -6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -1.800 4.919 -7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.913 3.565 -7.312 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.409 3.293 -5.541 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.876 4.686 -4.559 1.00 0.00 H new ATOM 353 N GLY A 25 0.858 1.086 -5.668 1.00 0.00 N ATOM 354 CA GLY A 25 2.205 0.584 -5.870 1.00 0.00 C ATOM 355 C GLY A 25 2.690 -0.246 -4.698 1.00 0.00 C ATOM 356 O GLY A 25 1.894 -0.895 -4.018 1.00 0.00 O ATOM 0 H GLY A 25 0.597 1.225 -4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.233 -0.020 -6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.884 1.423 -6.024 1.00 0.00 H new ATOM 360 N THR A 26 3.997 -0.227 -4.458 1.00 0.00 N ATOM 361 CA THR A 26 4.581 -0.987 -3.359 1.00 0.00 C ATOM 362 C THR A 26 5.091 -0.065 -2.259 1.00 0.00 C ATOM 363 O THR A 26 5.524 1.057 -2.521 1.00 0.00 O ATOM 364 CB THR A 26 5.736 -1.883 -3.843 1.00 0.00 C ATOM 365 OG1 THR A 26 6.058 -1.576 -5.205 1.00 0.00 O ATOM 366 CG2 THR A 26 5.365 -3.354 -3.723 1.00 0.00 C ATOM 0 H THR A 26 4.671 0.305 -5.009 1.00 0.00 H new ATOM 0 HA THR A 26 3.788 -1.618 -2.958 1.00 0.00 H new ATOM 0 HB THR A 26 6.605 -1.690 -3.213 1.00 0.00 H new ATOM 0 HG1 THR A 26 6.795 -2.149 -5.504 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.196 -3.968 -4.071 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.149 -3.591 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 26 4.484 -3.558 -4.331 1.00 0.00 H new ATOM 374 N CYS A 27 5.028 -0.550 -1.025 1.00 0.00 N ATOM 375 CA CYS A 27 5.474 0.221 0.131 1.00 0.00 C ATOM 376 C CYS A 27 6.985 0.099 0.325 1.00 0.00 C ATOM 377 O CYS A 27 7.756 0.884 -0.227 1.00 0.00 O ATOM 378 CB CYS A 27 4.745 -0.254 1.390 1.00 0.00 C ATOM 379 SG CYS A 27 3.714 1.018 2.186 1.00 0.00 S ATOM 0 H CYS A 27 4.671 -1.478 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 27 5.238 1.270 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.115 -1.105 1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.482 -0.610 2.110 1.00 0.00 H new ATOM 384 N TYR A 28 7.395 -0.886 1.122 1.00 0.00 N ATOM 385 CA TYR A 28 8.809 -1.122 1.407 1.00 0.00 C ATOM 386 C TYR A 28 9.596 -1.456 0.137 1.00 0.00 C ATOM 387 O TYR A 28 9.197 -1.094 -0.970 1.00 0.00 O ATOM 388 CB TYR A 28 8.953 -2.253 2.427 1.00 0.00 C ATOM 389 CG TYR A 28 8.034 -2.115 3.620 1.00 0.00 C ATOM 390 CD1 TYR A 28 8.329 -1.231 4.650 1.00 0.00 C ATOM 391 CD2 TYR A 28 6.872 -2.871 3.717 1.00 0.00 C ATOM 392 CE1 TYR A 28 7.493 -1.104 5.743 1.00 0.00 C ATOM 393 CE2 TYR A 28 6.031 -2.750 4.807 1.00 0.00 C ATOM 394 CZ TYR A 28 6.346 -1.866 5.817 1.00 0.00 C ATOM 395 OH TYR A 28 5.511 -1.744 6.905 1.00 0.00 O ATOM 0 H TYR A 28 6.762 -1.538 1.585 1.00 0.00 H new ATOM 0 HA TYR A 28 9.224 -0.203 1.820 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.753 -3.204 1.933 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.985 -2.286 2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 28 9.227 -0.633 4.596 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.622 -3.564 2.928 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.737 -0.412 6.535 1.00 0.00 H new ATOM 0 HE2 TYR A 28 5.132 -3.345 4.867 1.00 0.00 H new ATOM 0 HH TYR A 28 4.748 -2.350 6.801 1.00 0.00 H new ATOM 405 N ARG A 29 10.721 -2.149 0.314 1.00 0.00 N ATOM 406 CA ARG A 29 11.579 -2.538 -0.801 1.00 0.00 C ATOM 407 C ARG A 29 10.772 -3.190 -1.921 1.00 0.00 C ATOM 408 O ARG A 29 11.028 -2.952 -3.102 1.00 0.00 O ATOM 409 CB ARG A 29 12.665 -3.500 -0.315 1.00 0.00 C ATOM 410 CG ARG A 29 14.079 -2.971 -0.494 1.00 0.00 C ATOM 411 CD ARG A 29 14.751 -2.703 0.845 1.00 0.00 C ATOM 412 NE ARG A 29 14.443 -3.735 1.834 1.00 0.00 N ATOM 413 CZ ARG A 29 14.710 -3.617 3.132 1.00 0.00 C ATOM 414 NH1 ARG A 29 15.288 -2.517 3.597 1.00 0.00 N ATOM 415 NH2 ARG A 29 14.399 -4.601 3.965 1.00 0.00 N ATOM 0 H ARG A 29 11.060 -2.453 1.227 1.00 0.00 H new ATOM 0 HA ARG A 29 12.044 -1.636 -1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 29 12.499 -3.717 0.740 1.00 0.00 H new ATOM 0 HB3 ARG A 29 12.569 -4.443 -0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 29 14.669 -3.692 -1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 29 14.053 -2.052 -1.079 1.00 0.00 H new ATOM 0 HD2 ARG A 29 15.830 -2.649 0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.430 -1.732 1.223 1.00 0.00 H new ATOM 0 HE ARG A 29 13.998 -4.594 1.510 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.529 -1.759 2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.491 -2.430 4.593 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.955 -5.448 3.610 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.604 -4.511 4.960 1.00 0.00 H new ATOM 429 N GLY A 30 9.799 -4.011 -1.543 1.00 0.00 N ATOM 430 CA GLY A 30 8.971 -4.684 -2.528 1.00 0.00 C ATOM 431 C GLY A 30 8.355 -5.962 -1.994 1.00 0.00 C ATOM 432 O GLY A 30 8.411 -7.005 -2.647 1.00 0.00 O ATOM 0 H GLY A 30 9.568 -4.223 -0.572 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.178 -4.010 -2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.573 -4.914 -3.407 1.00 0.00 H new ATOM 436 N LYS A 31 7.765 -5.882 -0.805 1.00 0.00 N ATOM 437 CA LYS A 31 7.135 -7.041 -0.182 1.00 0.00 C ATOM 438 C LYS A 31 5.651 -6.787 0.063 1.00 0.00 C ATOM 439 O LYS A 31 4.811 -7.647 -0.202 1.00 0.00 O ATOM 440 CB LYS A 31 7.831 -7.377 1.138 1.00 0.00 C ATOM 441 CG LYS A 31 8.885 -8.465 1.010 1.00 0.00 C ATOM 442 CD LYS A 31 10.286 -7.880 0.947 1.00 0.00 C ATOM 443 CE LYS A 31 11.319 -8.944 0.609 1.00 0.00 C ATOM 444 NZ LYS A 31 12.654 -8.351 0.322 1.00 0.00 N ATOM 0 H LYS A 31 7.710 -5.026 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 31 7.233 -7.887 -0.863 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.298 -6.475 1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.082 -7.692 1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.812 -9.145 1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.695 -9.053 0.112 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.318 -7.089 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.534 -7.422 1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.404 -9.644 1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.982 -9.515 -0.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.329 -9.109 0.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.579 -7.702 -0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.988 -7.827 1.156 1.00 0.00 H new ATOM 458 N ALA A 32 5.337 -5.599 0.571 1.00 0.00 N ATOM 459 CA ALA A 32 3.956 -5.227 0.853 1.00 0.00 C ATOM 460 C ALA A 32 3.439 -4.231 -0.175 1.00 0.00 C ATOM 461 O ALA A 32 4.192 -3.400 -0.683 1.00 0.00 O ATOM 462 CB ALA A 32 3.840 -4.651 2.256 1.00 0.00 C ATOM 0 H ALA A 32 6.022 -4.877 0.796 1.00 0.00 H new ATOM 0 HA ALA A 32 3.342 -6.126 0.791 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.803 -4.378 2.453 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.163 -5.396 2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.471 -3.766 2.339 1.00 0.00 H new ATOM 468 N LYS A 33 2.150 -4.321 -0.480 1.00 0.00 N ATOM 469 CA LYS A 33 1.531 -3.428 -1.450 1.00 0.00 C ATOM 470 C LYS A 33 0.866 -2.250 -0.761 1.00 0.00 C ATOM 471 O LYS A 33 -0.042 -2.424 0.050 1.00 0.00 O ATOM 472 CB LYS A 33 0.493 -4.173 -2.276 1.00 0.00 C ATOM 473 CG LYS A 33 0.986 -5.500 -2.828 1.00 0.00 C ATOM 474 CD LYS A 33 0.642 -5.654 -4.302 1.00 0.00 C ATOM 475 CE LYS A 33 1.057 -4.430 -5.105 1.00 0.00 C ATOM 476 NZ LYS A 33 2.500 -4.469 -5.471 1.00 0.00 N ATOM 0 H LYS A 33 1.513 -5.004 -0.069 1.00 0.00 H new ATOM 0 HA LYS A 33 2.320 -3.057 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.388 -4.351 -1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.179 -3.539 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.066 -5.571 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.541 -6.318 -2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.139 -6.538 -4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.431 -5.815 -4.411 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.454 -4.369 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.854 -3.530 -4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.846 -3.500 -5.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.041 -4.914 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.622 -5.021 -6.344 1.00 0.00 H new ATOM 490 N CYS A 34 1.310 -1.053 -1.104 1.00 0.00 N ATOM 491 CA CYS A 34 0.747 0.162 -0.529 1.00 0.00 C ATOM 492 C CYS A 34 -0.672 0.379 -1.042 1.00 0.00 C ATOM 493 O CYS A 34 -0.880 0.652 -2.225 1.00 0.00 O ATOM 494 CB CYS A 34 1.624 1.370 -0.864 1.00 0.00 C ATOM 495 SG CYS A 34 0.717 2.945 -0.967 1.00 0.00 S ATOM 0 H CYS A 34 2.059 -0.894 -1.778 1.00 0.00 H new ATOM 0 HA CYS A 34 0.714 0.050 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.403 1.461 -0.107 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.124 1.189 -1.815 1.00 0.00 H new ATOM 500 N CYS A 35 -1.647 0.244 -0.148 1.00 0.00 N ATOM 501 CA CYS A 35 -3.046 0.414 -0.517 1.00 0.00 C ATOM 502 C CYS A 35 -3.667 1.601 0.207 1.00 0.00 C ATOM 503 O CYS A 35 -3.312 1.903 1.347 1.00 0.00 O ATOM 504 CB CYS A 35 -3.834 -0.858 -0.202 1.00 0.00 C ATOM 505 SG CYS A 35 -5.313 -1.089 -1.237 1.00 0.00 S ATOM 0 H CYS A 35 -1.493 0.018 0.835 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.089 0.608 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.178 -1.720 -0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.136 -0.836 0.845 1.00 0.00 H new ATOM 510 N LYS A 36 -4.601 2.269 -0.464 1.00 0.00 N ATOM 511 CA LYS A 36 -5.280 3.425 0.114 1.00 0.00 C ATOM 512 C LYS A 36 -6.773 3.391 -0.198 1.00 0.00 C ATOM 513 O LYS A 36 -7.129 3.052 -1.346 1.00 0.00 O ATOM 514 CB LYS A 36 -4.669 4.729 -0.409 1.00 0.00 C ATOM 515 CG LYS A 36 -3.207 4.607 -0.808 1.00 0.00 C ATOM 516 CD LYS A 36 -3.062 4.309 -2.291 1.00 0.00 C ATOM 517 CE LYS A 36 -1.666 4.638 -2.791 1.00 0.00 C ATOM 518 NZ LYS A 36 -1.341 6.082 -2.618 1.00 0.00 N ATOM 519 OXT LYS A 36 -7.573 3.704 0.708 1.00 0.00 O ATOM 0 H LYS A 36 -4.905 2.030 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.148 3.382 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.244 5.068 -1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.763 5.497 0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.684 5.533 -0.568 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -2.734 3.814 -0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.277 3.256 -2.474 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.796 4.886 -2.853 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.936 4.034 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.585 4.371 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.581 6.348 -3.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.187 6.654 -2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.028 6.253 -1.641 1.00 0.00 H new