USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 Single : A 5 ASN : amide:sc= -0.0728 X(o=-0.073,f=-0.073) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc=-0.00525 (180deg=-0.119) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.197 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.97!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.1) USER MOD Single : A 23 MET CE :methyl -150:sc= -0.264 (180deg=-0.278) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0992) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.116 X(o=-0.12,f=-0.18) USER MOD Single : A 32 LYS NZ :NH3+ -169:sc=-0.00319 (180deg=-0.122) USER MOD Single : A 34 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.31) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0339 USER MOD Single : A 38 LYS NZ :NH3+ 169:sc=-0.00868 (180deg=-0.158) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -2.852 -2.436 5.830 1.00 0.00 N ATOM 26 CA GLU A 3 -3.832 -2.117 4.794 1.00 0.00 C ATOM 27 C GLU A 3 -4.568 -0.815 5.096 1.00 0.00 C ATOM 28 O GLU A 3 -5.192 -0.615 6.139 1.00 0.00 O ATOM 29 CB GLU A 3 -4.718 -3.332 4.473 1.00 0.00 C ATOM 30 CG GLU A 3 -6.187 -3.230 4.887 1.00 0.00 C ATOM 31 CD GLU A 3 -6.911 -4.532 4.586 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.871 -4.613 3.821 1.00 0.00 O ATOM 33 OE2 GLU A 3 -6.366 -5.589 5.266 1.00 0.00 O ATOM 0 HA GLU A 3 -3.312 -1.909 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.677 -3.510 3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.286 -4.208 4.958 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.257 -3.004 5.951 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.666 -2.408 4.355 1.00 0.00 H new ATOM 41 N ILE A 4 -4.400 0.102 4.152 1.00 0.00 N ATOM 42 CA ILE A 4 -5.026 1.424 4.248 1.00 0.00 C ATOM 43 C ILE A 4 -6.319 1.369 3.446 1.00 0.00 C ATOM 44 O ILE A 4 -6.568 0.401 2.730 1.00 0.00 O ATOM 45 CB ILE A 4 -4.057 2.506 3.755 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.489 2.219 2.357 1.00 0.00 C ATOM 47 CG2 ILE A 4 -2.933 2.613 4.787 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.740 3.424 1.787 1.00 0.00 C ATOM 0 H ILE A 4 -3.839 -0.040 3.312 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.262 1.686 5.279 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.598 3.447 3.657 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.815 1.364 2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.302 1.945 1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.220 3.375 4.471 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.353 2.887 5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.424 1.653 4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.355 3.178 0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.420 4.272 1.711 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.911 3.682 2.446 1.00 0.00 H new ATOM 60 N ASN A 5 -7.136 2.407 3.549 1.00 0.00 N ATOM 61 CA ASN A 5 -8.401 2.418 2.807 1.00 0.00 C ATOM 62 C ASN A 5 -8.241 3.034 1.419 1.00 0.00 C ATOM 63 O ASN A 5 -8.753 4.119 1.148 1.00 0.00 O ATOM 64 CB ASN A 5 -9.411 3.224 3.622 1.00 0.00 C ATOM 65 CG ASN A 5 -10.810 3.103 3.038 1.00 0.00 C ATOM 66 OD1 ASN A 5 -11.377 2.016 2.932 1.00 0.00 O ATOM 67 ND2 ASN A 5 -11.384 4.227 2.653 1.00 0.00 N ATOM 0 H ASN A 5 -6.959 3.233 4.120 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.741 1.393 2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.413 2.873 4.654 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.112 4.272 3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.323 4.210 2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.889 5.113 2.754 1.00 0.00 H new ATOM 74 N VAL A 6 -7.503 2.362 0.536 1.00 0.00 N ATOM 75 CA VAL A 6 -7.295 2.877 -0.831 1.00 0.00 C ATOM 76 C VAL A 6 -7.293 1.647 -1.738 1.00 0.00 C ATOM 77 O VAL A 6 -6.614 0.655 -1.478 1.00 0.00 O ATOM 78 CB VAL A 6 -5.943 3.587 -1.055 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.906 4.294 -2.410 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.576 4.659 -0.028 1.00 0.00 C ATOM 0 H VAL A 6 -7.043 1.473 0.731 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.075 3.612 -1.030 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.230 2.767 -0.974 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.941 4.785 -2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.050 3.563 -3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.700 5.039 -2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.608 5.091 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.335 5.441 -0.032 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.523 4.210 0.964 1.00 0.00 H new ATOM 90 N LYS A 7 -8.074 1.705 -2.804 1.00 0.00 N ATOM 91 CA LYS A 7 -8.131 0.572 -3.731 1.00 0.00 C ATOM 92 C LYS A 7 -6.991 0.731 -4.726 1.00 0.00 C ATOM 93 O LYS A 7 -6.495 1.843 -4.906 1.00 0.00 O ATOM 94 CB LYS A 7 -9.465 0.579 -4.476 1.00 0.00 C ATOM 95 CG LYS A 7 -10.636 0.308 -3.533 1.00 0.00 C ATOM 96 CD LYS A 7 -11.939 0.237 -4.328 1.00 0.00 C ATOM 97 CE LYS A 7 -13.146 0.050 -3.410 1.00 0.00 C ATOM 98 NZ LYS A 7 -13.084 -1.253 -2.732 1.00 0.00 N ATOM 0 H LYS A 7 -8.665 2.499 -3.051 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.040 -0.369 -3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.605 1.544 -4.964 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.448 -0.176 -5.262 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.475 -0.628 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.700 1.096 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.061 1.150 -4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.889 -0.589 -5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.174 0.850 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -14.066 0.120 -3.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.992 -1.443 -2.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.892 -1.999 -3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.323 -1.239 -2.023 1.00 0.00 H new ATOM 111 N CYS A 8 -6.570 -0.352 -5.375 1.00 0.00 N ATOM 112 CA CYS A 8 -5.469 -0.210 -6.339 1.00 0.00 C ATOM 113 C CYS A 8 -5.436 -1.231 -7.456 1.00 0.00 C ATOM 114 O CYS A 8 -5.876 -2.373 -7.349 1.00 0.00 O ATOM 115 CB CYS A 8 -4.131 -0.304 -5.627 1.00 0.00 C ATOM 116 SG CYS A 8 -4.061 -1.761 -4.559 1.00 0.00 S ATOM 0 H CYS A 8 -6.947 -1.293 -5.265 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.649 0.765 -6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.327 -0.349 -6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.969 0.595 -5.032 1.00 0.00 H new ATOM 121 N SER A 9 -4.885 -0.745 -8.554 1.00 0.00 N ATOM 122 CA SER A 9 -4.748 -1.567 -9.753 1.00 0.00 C ATOM 123 C SER A 9 -3.348 -2.159 -9.810 1.00 0.00 C ATOM 124 O SER A 9 -3.105 -3.162 -10.479 1.00 0.00 O ATOM 125 CB SER A 9 -4.964 -0.674 -10.970 1.00 0.00 C ATOM 126 OG SER A 9 -4.900 -1.452 -12.156 1.00 0.00 O ATOM 0 H SER A 9 -4.527 0.206 -8.645 1.00 0.00 H new ATOM 0 HA SER A 9 -5.478 -2.376 -9.738 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.932 -0.178 -10.901 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.206 0.109 -10.997 1.00 0.00 H new ATOM 0 HG SER A 9 -5.041 -0.874 -12.935 1.00 0.00 H new ATOM 132 N GLY A 10 -2.410 -1.534 -9.112 1.00 0.00 N ATOM 133 CA GLY A 10 -1.044 -2.061 -9.139 1.00 0.00 C ATOM 134 C GLY A 10 -0.179 -1.577 -7.989 1.00 0.00 C ATOM 135 O GLY A 10 -0.442 -0.546 -7.370 1.00 0.00 O ATOM 0 H GLY A 10 -2.553 -0.699 -8.543 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.084 -3.150 -9.118 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.573 -1.777 -10.080 1.00 0.00 H new ATOM 139 N SER A 11 0.850 -2.361 -7.695 1.00 0.00 N ATOM 140 CA SER A 11 1.768 -1.993 -6.606 1.00 0.00 C ATOM 141 C SER A 11 2.453 -0.602 -6.725 1.00 0.00 C ATOM 142 O SER A 11 2.547 0.024 -5.668 1.00 0.00 O ATOM 143 CB SER A 11 2.724 -3.146 -6.305 1.00 0.00 C ATOM 144 OG SER A 11 3.480 -3.526 -7.444 1.00 0.00 O ATOM 0 H SER A 11 1.073 -3.233 -8.175 1.00 0.00 H new ATOM 0 HA SER A 11 1.141 -1.837 -5.728 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.401 -2.854 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.155 -4.004 -5.946 1.00 0.00 H new ATOM 0 HG SER A 11 4.079 -4.265 -7.207 1.00 0.00 H new ATOM 150 N PRO A 12 2.878 0.056 -7.841 1.00 0.00 N ATOM 151 CA PRO A 12 3.493 1.392 -7.721 1.00 0.00 C ATOM 152 C PRO A 12 2.507 2.497 -7.311 1.00 0.00 C ATOM 153 O PRO A 12 2.913 3.552 -6.825 1.00 0.00 O ATOM 154 CB PRO A 12 4.069 1.673 -9.105 1.00 0.00 C ATOM 155 CG PRO A 12 4.458 0.293 -9.604 1.00 0.00 C ATOM 156 CD PRO A 12 3.326 -0.589 -9.090 1.00 0.00 C ATOM 0 HA PRO A 12 4.241 1.394 -6.928 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.336 2.146 -9.758 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.929 2.341 -9.056 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.531 0.263 -10.691 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.425 -0.021 -9.210 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.514 -0.652 -9.815 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.670 -1.607 -8.907 1.00 0.00 H new ATOM 164 N GLN A 13 1.199 2.285 -7.484 1.00 0.00 N ATOM 165 CA GLN A 13 0.224 3.304 -7.091 1.00 0.00 C ATOM 166 C GLN A 13 -0.006 3.206 -5.573 1.00 0.00 C ATOM 167 O GLN A 13 -0.482 4.149 -4.947 1.00 0.00 O ATOM 168 CB GLN A 13 -1.093 3.086 -7.833 1.00 0.00 C ATOM 169 CG GLN A 13 -0.933 3.301 -9.337 1.00 0.00 C ATOM 170 CD GLN A 13 -2.277 3.171 -10.036 1.00 0.00 C ATOM 171 OE1 GLN A 13 -3.276 2.758 -9.449 1.00 0.00 O ATOM 172 NE2 GLN A 13 -2.313 3.523 -11.308 1.00 0.00 N ATOM 0 H GLN A 13 0.798 1.437 -7.884 1.00 0.00 H new ATOM 0 HA GLN A 13 0.603 4.294 -7.346 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.454 2.075 -7.646 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.847 3.770 -7.445 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.511 4.288 -9.527 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.233 2.571 -9.743 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.468 3.862 -11.767 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.186 3.456 -11.831 1.00 0.00 H new ATOM 181 N CYS A 14 0.286 2.053 -4.974 1.00 0.00 N ATOM 182 CA CYS A 14 0.109 1.878 -3.531 1.00 0.00 C ATOM 183 C CYS A 14 1.350 2.361 -2.801 1.00 0.00 C ATOM 184 O CYS A 14 1.313 2.826 -1.661 1.00 0.00 O ATOM 185 CB CYS A 14 0.114 0.392 -3.211 1.00 0.00 C ATOM 186 SG CYS A 14 -1.473 -0.298 -3.627 1.00 0.00 S ATOM 0 H CYS A 14 0.644 1.231 -5.460 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.804 2.401 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.902 -0.111 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.327 0.236 -2.153 1.00 0.00 H new ATOM 191 N LEU A 15 2.447 2.407 -3.532 1.00 0.00 N ATOM 192 CA LEU A 15 3.676 2.838 -2.890 1.00 0.00 C ATOM 193 C LEU A 15 3.648 4.338 -2.708 1.00 0.00 C ATOM 194 O LEU A 15 4.093 4.782 -1.649 1.00 0.00 O ATOM 195 CB LEU A 15 4.816 2.390 -3.811 1.00 0.00 C ATOM 196 CG LEU A 15 6.221 2.697 -3.290 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.531 1.890 -2.032 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.234 2.326 -4.370 1.00 0.00 C ATOM 0 H LEU A 15 2.517 2.165 -4.520 1.00 0.00 H new ATOM 0 HA LEU A 15 3.806 2.404 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.731 1.316 -3.974 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.691 2.871 -4.781 1.00 0.00 H new ATOM 0 HG LEU A 15 6.278 3.758 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.536 2.129 -1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.810 2.138 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.469 0.826 -2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.241 2.540 -4.013 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.148 1.264 -4.600 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.037 2.909 -5.270 1.00 0.00 H new ATOM 210 N LYS A 16 3.276 5.067 -3.761 1.00 0.00 N ATOM 211 CA LYS A 16 3.187 6.542 -3.700 1.00 0.00 C ATOM 212 C LYS A 16 2.512 7.104 -2.406 1.00 0.00 C ATOM 213 O LYS A 16 3.190 7.908 -1.767 1.00 0.00 O ATOM 214 CB LYS A 16 2.651 7.134 -5.016 1.00 0.00 C ATOM 215 CG LYS A 16 3.602 6.878 -6.190 1.00 0.00 C ATOM 216 CD LYS A 16 3.063 7.438 -7.508 1.00 0.00 C ATOM 217 CE LYS A 16 3.103 8.964 -7.558 1.00 0.00 C ATOM 218 NZ LYS A 16 2.692 9.423 -8.892 1.00 0.00 N ATOM 0 H LYS A 16 3.030 4.670 -4.668 1.00 0.00 H new ATOM 0 HA LYS A 16 4.211 6.903 -3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.676 6.700 -5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.503 8.207 -4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.570 7.330 -5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.767 5.806 -6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.647 7.036 -8.335 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.036 7.100 -7.649 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.441 9.381 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.109 9.319 -7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.719 10.462 -8.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.341 9.036 -9.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.725 9.096 -9.089 1.00 0.00 H new ATOM 231 N PRO A 17 1.314 6.717 -1.892 1.00 0.00 N ATOM 232 CA PRO A 17 0.789 7.321 -0.664 1.00 0.00 C ATOM 233 C PRO A 17 1.046 6.470 0.579 1.00 0.00 C ATOM 234 O PRO A 17 1.024 7.007 1.686 1.00 0.00 O ATOM 235 CB PRO A 17 -0.712 7.401 -0.929 1.00 0.00 C ATOM 236 CG PRO A 17 -1.000 6.163 -1.764 1.00 0.00 C ATOM 237 CD PRO A 17 0.241 6.042 -2.642 1.00 0.00 C ATOM 0 HA PRO A 17 1.267 8.279 -0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.283 7.399 -0.000 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.976 8.314 -1.463 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.140 5.280 -1.141 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.905 6.280 -2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.490 4.998 -2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.084 6.512 -3.613 1.00 0.00 H new ATOM 245 N CYS A 18 1.397 5.191 0.449 1.00 0.00 N ATOM 246 CA CYS A 18 1.626 4.412 1.673 1.00 0.00 C ATOM 247 C CYS A 18 3.022 4.729 2.178 1.00 0.00 C ATOM 248 O CYS A 18 3.269 4.781 3.381 1.00 0.00 O ATOM 249 CB CYS A 18 1.455 2.911 1.432 1.00 0.00 C ATOM 250 SG CYS A 18 0.901 2.120 2.957 1.00 0.00 S ATOM 0 H CYS A 18 1.524 4.693 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 18 0.884 4.687 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.730 2.739 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.398 2.474 1.104 1.00 0.00 H new ATOM 255 N LYS A 19 3.931 5.051 1.265 1.00 0.00 N ATOM 256 CA LYS A 19 5.298 5.376 1.680 1.00 0.00 C ATOM 257 C LYS A 19 5.380 6.851 2.081 1.00 0.00 C ATOM 258 O LYS A 19 6.306 7.254 2.783 1.00 0.00 O ATOM 259 CB LYS A 19 6.258 5.064 0.531 1.00 0.00 C ATOM 260 CG LYS A 19 7.721 5.226 0.947 1.00 0.00 C ATOM 261 CD LYS A 19 8.645 4.801 -0.193 1.00 0.00 C ATOM 262 CE LYS A 19 10.115 4.876 0.215 1.00 0.00 C ATOM 263 NZ LYS A 19 10.519 6.270 0.453 1.00 0.00 N ATOM 0 H LYS A 19 3.759 5.095 0.261 1.00 0.00 H new ATOM 0 HA LYS A 19 5.580 4.774 2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.090 4.044 0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.045 5.725 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.917 6.264 1.216 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.924 4.624 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.403 3.783 -0.497 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.474 5.441 -1.058 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.278 4.286 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.737 4.440 -0.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.552 6.318 0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.228 6.858 -0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.063 6.621 1.319 1.00 0.00 H new ATOM 276 N ASP A 20 4.390 7.649 1.666 1.00 0.00 N ATOM 277 CA ASP A 20 4.374 9.075 2.005 1.00 0.00 C ATOM 278 C ASP A 20 3.652 9.266 3.324 1.00 0.00 C ATOM 279 O ASP A 20 3.804 10.245 4.053 1.00 0.00 O ATOM 280 CB ASP A 20 3.707 9.876 0.890 1.00 0.00 C ATOM 281 CG ASP A 20 3.698 11.358 1.228 1.00 0.00 C ATOM 282 OD1 ASP A 20 2.910 11.867 2.024 1.00 0.00 O ATOM 283 OD2 ASP A 20 4.664 12.045 0.542 1.00 0.00 O ATOM 0 H ASP A 20 3.599 7.337 1.102 1.00 0.00 H new ATOM 0 HA ASP A 20 5.396 9.440 2.109 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.237 9.715 -0.048 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.686 9.525 0.743 1.00 0.00 H new ATOM 289 N ALA A 21 2.849 8.270 3.588 1.00 0.00 N ATOM 290 CA ALA A 21 2.066 8.254 4.818 1.00 0.00 C ATOM 291 C ALA A 21 3.057 8.086 5.959 1.00 0.00 C ATOM 292 O ALA A 21 3.042 8.835 6.934 1.00 0.00 O ATOM 293 CB ALA A 21 1.058 7.105 4.790 1.00 0.00 C ATOM 0 H ALA A 21 2.713 7.461 2.981 1.00 0.00 H new ATOM 0 HA ALA A 21 1.494 9.174 4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.480 7.105 5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.385 7.232 3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.589 6.158 4.694 1.00 0.00 H new ATOM 299 N GLY A 22 3.930 7.099 5.810 1.00 0.00 N ATOM 300 CA GLY A 22 4.936 6.846 6.845 1.00 0.00 C ATOM 301 C GLY A 22 5.281 5.367 6.951 1.00 0.00 C ATOM 302 O GLY A 22 6.032 4.967 7.840 1.00 0.00 O ATOM 0 H GLY A 22 3.968 6.472 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.839 7.414 6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.566 7.202 7.806 1.00 0.00 H new ATOM 306 N MET A 23 4.740 4.552 6.055 1.00 0.00 N ATOM 307 CA MET A 23 5.036 3.115 6.113 1.00 0.00 C ATOM 308 C MET A 23 6.322 2.779 5.373 1.00 0.00 C ATOM 309 O MET A 23 6.939 3.630 4.733 1.00 0.00 O ATOM 310 CB MET A 23 3.837 2.348 5.559 1.00 0.00 C ATOM 311 CG MET A 23 2.644 2.538 6.497 1.00 0.00 C ATOM 312 SD MET A 23 1.473 1.192 6.291 1.00 0.00 S ATOM 313 CE MET A 23 2.342 -0.088 7.220 1.00 0.00 C ATOM 0 H MET A 23 4.115 4.841 5.302 1.00 0.00 H new ATOM 0 HA MET A 23 5.201 2.817 7.149 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.590 2.707 4.560 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.078 1.289 5.467 1.00 0.00 H new ATOM 0 HG2 MET A 23 2.987 2.576 7.531 1.00 0.00 H new ATOM 0 HG3 MET A 23 2.156 3.490 6.288 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.104 -1.066 6.802 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.417 0.082 7.156 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.031 -0.054 8.264 1.00 0.00 H new ATOM 323 N ARG A 24 6.752 1.530 5.488 1.00 0.00 N ATOM 324 CA ARG A 24 7.980 1.141 4.803 1.00 0.00 C ATOM 325 C ARG A 24 7.605 0.939 3.342 1.00 0.00 C ATOM 326 O ARG A 24 7.195 1.863 2.641 1.00 0.00 O ATOM 327 CB ARG A 24 8.622 -0.017 5.588 1.00 0.00 C ATOM 328 CG ARG A 24 10.117 -0.161 5.290 1.00 0.00 C ATOM 329 CD ARG A 24 10.726 -1.267 6.146 1.00 0.00 C ATOM 330 NE ARG A 24 12.153 -1.381 5.842 1.00 0.00 N ATOM 331 CZ ARG A 24 12.883 -2.286 6.476 1.00 0.00 C ATOM 332 NH1 ARG A 24 12.337 -3.083 7.377 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.170 -2.392 6.205 1.00 0.00 N ATOM 0 H ARG A 24 6.293 0.795 6.025 1.00 0.00 H new ATOM 0 HA ARG A 24 8.781 1.880 4.780 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.481 0.148 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.113 -0.948 5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.264 -0.387 4.234 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.626 0.782 5.487 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.584 -1.044 7.204 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.223 -2.214 5.949 1.00 0.00 H new ATOM 0 HE ARG A 24 12.582 -0.769 5.148 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.343 -3.005 7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.910 -3.776 7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.597 -1.779 5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.738 -3.087 6.690 1.00 0.00 H new ATOM 346 N PHE A 25 7.726 -0.275 2.882 1.00 0.00 N ATOM 347 CA PHE A 25 7.388 -0.549 1.490 1.00 0.00 C ATOM 348 C PHE A 25 5.879 -0.608 1.344 1.00 0.00 C ATOM 349 O PHE A 25 5.136 -0.711 2.321 1.00 0.00 O ATOM 350 CB PHE A 25 7.989 -1.863 1.011 1.00 0.00 C ATOM 351 CG PHE A 25 9.417 -2.009 1.477 1.00 0.00 C ATOM 352 CD1 PHE A 25 10.358 -1.166 1.029 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.745 -2.980 2.340 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.626 -1.295 1.443 1.00 0.00 C ATOM 355 CE2 PHE A 25 11.013 -3.109 2.755 1.00 0.00 C ATOM 356 CZ PHE A 25 11.953 -2.266 2.306 1.00 0.00 C ATOM 0 H PHE A 25 8.046 -1.079 3.423 1.00 0.00 H new ATOM 0 HA PHE A 25 7.802 0.254 0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.394 -2.696 1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.952 -1.908 -0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.094 -0.382 0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.987 -3.659 2.702 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.384 -0.616 1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.277 -3.892 3.451 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.975 -2.370 2.640 1.00 0.00 H new ATOM 366 N GLY A 26 5.472 -0.563 0.087 1.00 0.00 N ATOM 367 CA GLY A 26 4.049 -0.606 -0.259 1.00 0.00 C ATOM 368 C GLY A 26 3.817 -1.694 -1.291 1.00 0.00 C ATOM 369 O GLY A 26 4.682 -1.977 -2.120 1.00 0.00 O ATOM 0 H GLY A 26 6.100 -0.497 -0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.452 -0.801 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.729 0.359 -0.653 1.00 0.00 H new ATOM 373 N LYS A 27 2.647 -2.309 -1.253 1.00 0.00 N ATOM 374 CA LYS A 27 2.386 -3.367 -2.236 1.00 0.00 C ATOM 375 C LYS A 27 0.891 -3.599 -2.409 1.00 0.00 C ATOM 376 O LYS A 27 0.153 -3.799 -1.446 1.00 0.00 O ATOM 377 CB LYS A 27 3.086 -4.645 -1.772 1.00 0.00 C ATOM 378 CG LYS A 27 3.028 -5.743 -2.834 1.00 0.00 C ATOM 379 CD LYS A 27 3.853 -6.946 -2.381 1.00 0.00 C ATOM 380 CE LYS A 27 3.911 -8.026 -3.460 1.00 0.00 C ATOM 381 NZ LYS A 27 2.576 -8.599 -3.692 1.00 0.00 N ATOM 0 H LYS A 27 1.894 -2.115 -0.593 1.00 0.00 H new ATOM 0 HA LYS A 27 2.777 -3.065 -3.208 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.127 -4.424 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.619 -5.002 -0.854 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.994 -6.043 -3.004 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.410 -5.365 -3.782 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.864 -6.622 -2.134 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.421 -7.363 -1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.296 -7.601 -4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.603 -8.812 -3.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.658 -9.430 -4.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.158 -8.885 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.967 -7.888 -4.144 1.00 0.00 H new ATOM 394 N CYS A 28 0.434 -3.593 -3.652 1.00 0.00 N ATOM 395 CA CYS A 28 -0.995 -3.810 -3.878 1.00 0.00 C ATOM 396 C CYS A 28 -1.304 -5.288 -3.731 1.00 0.00 C ATOM 397 O CYS A 28 -0.512 -6.161 -4.083 1.00 0.00 O ATOM 398 CB CYS A 28 -1.410 -3.296 -5.254 1.00 0.00 C ATOM 399 SG CYS A 28 -3.202 -3.325 -5.484 1.00 0.00 S ATOM 0 H CYS A 28 0.999 -3.448 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.567 -3.252 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.046 -2.277 -5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.937 -3.905 -6.025 1.00 0.00 H new ATOM 404 N MET A 29 -2.473 -5.574 -3.194 1.00 0.00 N ATOM 405 CA MET A 29 -2.842 -6.976 -3.019 1.00 0.00 C ATOM 406 C MET A 29 -4.351 -7.063 -2.877 1.00 0.00 C ATOM 407 O MET A 29 -4.945 -6.367 -2.052 1.00 0.00 O ATOM 408 CB MET A 29 -2.145 -7.523 -1.775 1.00 0.00 C ATOM 409 CG MET A 29 -2.367 -9.027 -1.627 1.00 0.00 C ATOM 410 SD MET A 29 -1.452 -9.623 -0.196 1.00 0.00 S ATOM 411 CE MET A 29 -1.894 -11.365 -0.285 1.00 0.00 C ATOM 0 H MET A 29 -3.163 -4.891 -2.881 1.00 0.00 H new ATOM 0 HA MET A 29 -2.531 -7.570 -3.879 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.077 -7.316 -1.834 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.521 -7.009 -0.890 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.429 -9.240 -1.509 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.036 -9.546 -2.527 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.415 -11.904 0.532 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.976 -11.470 -0.204 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.560 -11.777 -1.237 1.00 0.00 H new ATOM 421 N ASN A 30 -4.951 -7.884 -3.741 1.00 0.00 N ATOM 422 CA ASN A 30 -6.411 -8.089 -3.744 1.00 0.00 C ATOM 423 C ASN A 30 -7.173 -6.779 -3.941 1.00 0.00 C ATOM 424 O ASN A 30 -8.137 -6.486 -3.233 1.00 0.00 O ATOM 425 CB ASN A 30 -6.808 -8.788 -2.443 1.00 0.00 C ATOM 426 CG ASN A 30 -8.212 -9.369 -2.524 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.543 -10.142 -3.421 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.056 -8.998 -1.579 1.00 0.00 N ATOM 0 H ASN A 30 -4.452 -8.421 -4.451 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.682 -8.720 -4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.096 -9.584 -2.226 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.754 -8.078 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.012 -9.354 -1.580 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.752 -8.355 -0.848 1.00 0.00 H new ATOM 435 N ARG A 31 -6.691 -5.976 -4.885 1.00 0.00 N ATOM 436 CA ARG A 31 -7.304 -4.679 -5.188 1.00 0.00 C ATOM 437 C ARG A 31 -7.269 -3.742 -3.976 1.00 0.00 C ATOM 438 O ARG A 31 -8.208 -2.977 -3.760 1.00 0.00 O ATOM 439 CB ARG A 31 -8.728 -4.813 -5.737 1.00 0.00 C ATOM 440 CG ARG A 31 -8.753 -5.565 -7.071 1.00 0.00 C ATOM 441 CD ARG A 31 -10.173 -5.686 -7.625 1.00 0.00 C ATOM 442 NE ARG A 31 -10.678 -4.371 -8.023 1.00 0.00 N ATOM 443 CZ ARG A 31 -11.896 -4.266 -8.533 1.00 0.00 C ATOM 444 NH1 ARG A 31 -12.660 -5.334 -8.685 1.00 0.00 N ATOM 445 NH2 ARG A 31 -12.353 -3.081 -8.892 1.00 0.00 N ATOM 0 H ARG A 31 -5.876 -6.198 -5.457 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.700 -4.233 -5.978 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.350 -5.338 -5.012 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.161 -3.822 -5.870 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.123 -5.046 -7.793 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.329 -6.560 -6.936 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.180 -6.360 -8.482 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.829 -6.122 -6.871 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.096 -3.541 -7.908 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.313 -6.253 -8.408 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.596 -5.240 -9.079 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.769 -2.253 -8.776 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.290 -2.994 -9.285 1.00 0.00 H new ATOM 458 N LYS A 32 -6.198 -3.751 -3.182 1.00 0.00 N ATOM 459 CA LYS A 32 -6.173 -2.856 -2.022 1.00 0.00 C ATOM 460 C LYS A 32 -4.741 -2.672 -1.538 1.00 0.00 C ATOM 461 O LYS A 32 -4.029 -3.650 -1.320 1.00 0.00 O ATOM 462 CB LYS A 32 -6.975 -3.534 -0.912 1.00 0.00 C ATOM 463 CG LYS A 32 -7.384 -2.571 0.198 1.00 0.00 C ATOM 464 CD LYS A 32 -8.651 -1.823 -0.219 1.00 0.00 C ATOM 465 CE LYS A 32 -9.132 -0.857 0.861 1.00 0.00 C ATOM 466 NZ LYS A 32 -9.568 -1.584 2.062 1.00 0.00 N ATOM 0 H LYS A 32 -5.373 -4.337 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.588 -1.883 -2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.869 -3.987 -1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.382 -4.343 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.560 -3.119 1.123 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -6.579 -1.863 0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -8.459 -1.271 -1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.440 -2.542 -0.438 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.329 -0.167 1.121 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.956 -0.256 0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.060 -0.930 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.214 -2.352 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.739 -1.985 2.545 1.00 0.00 H new ATOM 479 N CYS A 33 -4.296 -1.437 -1.335 1.00 0.00 N ATOM 480 CA CYS A 33 -2.930 -1.264 -0.875 1.00 0.00 C ATOM 481 C CYS A 33 -2.626 -1.769 0.510 1.00 0.00 C ATOM 482 O CYS A 33 -3.078 -1.272 1.539 1.00 0.00 O ATOM 483 CB CYS A 33 -2.634 0.211 -0.903 1.00 0.00 C ATOM 484 SG CYS A 33 -2.834 0.738 -2.599 1.00 0.00 S ATOM 0 H CYS A 33 -4.833 -0.581 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.311 -1.864 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.312 0.755 -0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.621 0.410 -0.552 1.00 0.00 H new ATOM 489 N HIS A 34 -1.852 -2.823 0.451 1.00 0.00 N ATOM 490 CA HIS A 34 -1.399 -3.493 1.665 1.00 0.00 C ATOM 491 C HIS A 34 -0.023 -2.867 1.765 1.00 0.00 C ATOM 492 O HIS A 34 0.433 -2.347 0.747 1.00 0.00 O ATOM 493 CB HIS A 34 -1.318 -5.013 1.482 1.00 0.00 C ATOM 494 CG HIS A 34 -2.652 -5.740 1.569 1.00 0.00 C ATOM 495 ND1 HIS A 34 -2.742 -7.101 1.828 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.928 -5.194 1.341 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.106 -7.245 1.728 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.897 -6.166 1.449 1.00 0.00 N ATOM 0 H HIS A 34 -1.518 -3.242 -0.417 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.041 -3.376 2.538 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.868 -5.224 0.512 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.648 -5.421 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.121 -4.156 1.113 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.555 -8.217 1.871 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.910 -6.100 1.350 1.00 0.00 H new ATOM 506 N CYS A 35 0.644 -2.879 2.915 1.00 0.00 N ATOM 507 CA CYS A 35 1.980 -2.261 2.962 1.00 0.00 C ATOM 508 C CYS A 35 2.866 -3.106 3.871 1.00 0.00 C ATOM 509 O CYS A 35 2.618 -4.306 3.994 1.00 0.00 O ATOM 510 CB CYS A 35 1.930 -0.791 3.396 1.00 0.00 C ATOM 511 SG CYS A 35 0.583 0.160 2.664 1.00 0.00 S ATOM 0 H CYS A 35 0.311 -3.285 3.789 1.00 0.00 H new ATOM 0 HA CYS A 35 2.405 -2.243 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.840 -0.749 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.876 -0.316 3.136 1.00 0.00 H new ATOM 516 N THR A 36 3.863 -2.496 4.510 1.00 0.00 N ATOM 517 CA THR A 36 4.760 -3.259 5.395 1.00 0.00 C ATOM 518 C THR A 36 5.124 -2.423 6.640 1.00 0.00 C ATOM 519 O THR A 36 5.974 -1.544 6.504 1.00 0.00 O ATOM 520 CB THR A 36 6.031 -3.496 4.578 1.00 0.00 C ATOM 521 OG1 THR A 36 5.674 -4.150 3.369 1.00 0.00 O ATOM 522 CG2 THR A 36 7.025 -4.378 5.332 1.00 0.00 C ATOM 0 H THR A 36 4.072 -1.500 4.439 1.00 0.00 H new ATOM 0 HA THR A 36 4.292 -4.184 5.731 1.00 0.00 H new ATOM 0 HB THR A 36 6.502 -2.532 4.385 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.479 -4.308 2.833 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.916 -4.526 4.722 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.303 -3.895 6.269 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.566 -5.344 5.544 1.00 0.00 H new ATOM 530 N PRO A 37 4.569 -2.608 7.852 1.00 0.00 N ATOM 531 CA PRO A 37 4.957 -1.782 8.999 1.00 0.00 C ATOM 532 C PRO A 37 6.415 -1.969 9.401 1.00 0.00 C ATOM 533 O PRO A 37 6.951 -3.076 9.398 1.00 0.00 O ATOM 534 CB PRO A 37 4.064 -2.313 10.120 1.00 0.00 C ATOM 535 CG PRO A 37 2.833 -2.880 9.422 1.00 0.00 C ATOM 536 CD PRO A 37 3.368 -3.414 8.096 1.00 0.00 C ATOM 0 HA PRO A 37 4.846 -0.720 8.778 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.576 -3.081 10.700 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.791 -1.519 10.815 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.369 -3.671 10.012 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.075 -2.113 9.266 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.605 -4.476 8.159 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.639 -3.297 7.294 1.00 0.00 H new ATOM 544 N LYS A 38 7.071 -0.879 9.753 1.00 0.00 N ATOM 545 CA LYS A 38 8.472 -1.000 10.148 1.00 0.00 C ATOM 546 C LYS A 38 8.535 -1.555 11.562 1.00 0.00 C ATOM 547 O LYS A 38 7.759 -1.222 12.457 1.00 0.00 O ATOM 548 CB LYS A 38 9.131 0.375 10.065 1.00 0.00 C ATOM 549 CG LYS A 38 10.635 0.291 10.330 1.00 0.00 C ATOM 550 CD LYS A 38 11.339 1.627 10.070 1.00 0.00 C ATOM 551 CE LYS A 38 10.942 2.743 11.041 1.00 0.00 C ATOM 552 NZ LYS A 38 11.292 2.383 12.424 1.00 0.00 N ATOM 553 OXT LYS A 38 9.552 -2.460 11.711 1.00 0.00 O ATOM 0 H LYS A 38 6.683 0.064 9.776 1.00 0.00 H new ATOM 0 HA LYS A 38 9.006 -1.679 9.483 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.958 0.804 9.078 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.669 1.046 10.790 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.805 -0.013 11.363 1.00 0.00 H new ATOM 0 HG3 LYS A 38 11.073 -0.479 9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.417 1.475 10.129 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.118 1.950 9.053 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.446 3.669 10.763 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.870 2.929 10.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.189 3.217 13.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.659 1.628 12.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.276 2.049 12.457 1.00 0.00 H new