USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 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 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0279 USER MOD Single : A 13 GLN : amide:sc= -0.0742 K(o=-0.074,f=-1.2) 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=-0.121) USER MOD Single : A 23 MET CE :methyl -119:sc= -0.0124 (180deg=-0.414) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.44 K(o=-0.44,f=-1.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.305 X(o=-0.3,f=-0.21) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0782) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 -3.210 -1.922 6.214 1.00 0.00 N ATOM 26 CA GLU A 3 -3.809 -1.470 4.960 1.00 0.00 C ATOM 27 C GLU A 3 -4.542 -0.148 5.130 1.00 0.00 C ATOM 28 O GLU A 3 -5.224 0.080 6.128 1.00 0.00 O ATOM 29 CB GLU A 3 -4.780 -2.540 4.447 1.00 0.00 C ATOM 30 CG GLU A 3 -5.873 -2.927 5.451 1.00 0.00 C ATOM 31 CD GLU A 3 -6.866 -3.874 4.797 1.00 0.00 C ATOM 32 OE1 GLU A 3 -6.864 -5.090 4.979 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.751 -3.209 3.989 1.00 0.00 O ATOM 0 HA GLU A 3 -3.008 -1.313 4.238 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.252 -2.179 3.533 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.213 -3.432 4.181 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.425 -3.402 6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.388 -2.033 5.804 1.00 0.00 H new ATOM 41 N ILE A 4 -4.394 0.710 4.127 1.00 0.00 N ATOM 42 CA ILE A 4 -5.049 2.022 4.157 1.00 0.00 C ATOM 43 C ILE A 4 -6.363 1.902 3.394 1.00 0.00 C ATOM 44 O ILE A 4 -6.615 0.898 2.729 1.00 0.00 O ATOM 45 CB ILE A 4 -4.122 3.097 3.573 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.623 2.764 2.158 1.00 0.00 C ATOM 47 CG2 ILE A 4 -2.948 3.266 4.540 1.00 0.00 C ATOM 48 CD1 ILE A 4 -2.884 3.931 1.507 1.00 0.00 C ATOM 0 H ILE A 4 -3.836 0.530 3.293 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.263 2.332 5.180 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.683 4.025 3.467 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.961 1.900 2.204 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.471 2.482 1.534 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.266 4.025 4.156 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.322 3.575 5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.418 2.319 4.638 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.553 3.641 0.510 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.552 4.789 1.433 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.018 4.197 2.113 1.00 0.00 H new ATOM 60 N ASN A 5 -7.193 2.932 3.475 1.00 0.00 N ATOM 61 CA ASN A 5 -8.479 2.896 2.772 1.00 0.00 C ATOM 62 C ASN A 5 -8.376 3.512 1.382 1.00 0.00 C ATOM 63 O ASN A 5 -8.990 4.542 1.107 1.00 0.00 O ATOM 64 CB ASN A 5 -9.487 3.695 3.593 1.00 0.00 C ATOM 65 CG ASN A 5 -9.637 3.099 4.983 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.949 3.480 5.929 1.00 0.00 O ATOM 67 ND2 ASN A 5 -10.545 2.151 5.120 1.00 0.00 N ATOM 0 H ASN A 5 -7.012 3.785 4.004 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.789 1.857 2.657 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -9.161 4.732 3.669 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -10.453 3.701 3.088 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -10.692 1.713 6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -11.100 1.857 4.317 1.00 0.00 H new ATOM 74 N VAL A 6 -7.590 2.895 0.502 1.00 0.00 N ATOM 75 CA VAL A 6 -7.429 3.415 -0.868 1.00 0.00 C ATOM 76 C VAL A 6 -7.347 2.178 -1.756 1.00 0.00 C ATOM 77 O VAL A 6 -6.590 1.246 -1.487 1.00 0.00 O ATOM 78 CB VAL A 6 -6.126 4.205 -1.107 1.00 0.00 C ATOM 79 CG1 VAL A 6 -6.143 4.898 -2.470 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.826 5.301 -0.084 1.00 0.00 C ATOM 0 H VAL A 6 -7.059 2.047 0.701 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.255 4.097 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.356 3.437 -1.028 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.212 5.447 -2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.246 4.151 -3.257 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.983 5.591 -2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.889 5.794 -0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.634 6.032 -0.087 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.740 4.859 0.909 1.00 0.00 H new ATOM 90 N LYS A 7 -8.141 2.167 -2.813 1.00 0.00 N ATOM 91 CA LYS A 7 -8.129 1.020 -3.724 1.00 0.00 C ATOM 92 C LYS A 7 -6.966 1.154 -4.701 1.00 0.00 C ATOM 93 O LYS A 7 -6.859 2.140 -5.429 1.00 0.00 O ATOM 94 CB LYS A 7 -9.486 0.873 -4.426 1.00 0.00 C ATOM 95 CG LYS A 7 -9.932 2.089 -5.241 1.00 0.00 C ATOM 96 CD LYS A 7 -11.306 1.825 -5.848 1.00 0.00 C ATOM 97 CE LYS A 7 -11.766 3.026 -6.669 1.00 0.00 C ATOM 98 NZ LYS A 7 -13.091 2.756 -7.247 1.00 0.00 N ATOM 0 H LYS A 7 -8.788 2.914 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.975 0.101 -3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.443 0.008 -5.088 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -10.246 0.661 -3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.969 2.972 -4.604 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.209 2.295 -6.030 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -11.267 0.938 -6.480 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.027 1.620 -5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.808 3.914 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.048 3.232 -7.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.400 3.577 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -13.037 1.919 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.774 2.580 -6.483 1.00 0.00 H new ATOM 111 N CYS A 8 -6.083 0.159 -4.703 1.00 0.00 N ATOM 112 CA CYS A 8 -4.931 0.210 -5.613 1.00 0.00 C ATOM 113 C CYS A 8 -5.220 -0.462 -6.936 1.00 0.00 C ATOM 114 O CYS A 8 -5.992 -1.413 -7.053 1.00 0.00 O ATOM 115 CB CYS A 8 -3.697 -0.474 -5.033 1.00 0.00 C ATOM 116 SG CYS A 8 -4.077 -2.121 -4.407 1.00 0.00 S ATOM 0 H CYS A 8 -6.133 -0.668 -4.108 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.740 1.274 -5.756 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.927 -0.546 -5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.288 0.136 -4.227 1.00 0.00 H new ATOM 121 N SER A 9 -4.559 0.091 -7.934 1.00 0.00 N ATOM 122 CA SER A 9 -4.699 -0.423 -9.295 1.00 0.00 C ATOM 123 C SER A 9 -3.529 -1.370 -9.501 1.00 0.00 C ATOM 124 O SER A 9 -3.524 -2.247 -10.364 1.00 0.00 O ATOM 125 CB SER A 9 -4.625 0.736 -10.285 1.00 0.00 C ATOM 126 OG SER A 9 -4.710 0.239 -11.613 1.00 0.00 O ATOM 0 H SER A 9 -3.927 0.885 -7.838 1.00 0.00 H new ATOM 0 HA SER A 9 -5.651 -0.931 -9.448 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.436 1.439 -10.097 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.692 1.283 -10.150 1.00 0.00 H new ATOM 0 HG SER A 9 -4.664 0.986 -12.245 1.00 0.00 H new ATOM 132 N GLY A 10 -2.517 -1.173 -8.675 1.00 0.00 N ATOM 133 CA GLY A 10 -1.330 -2.015 -8.768 1.00 0.00 C ATOM 134 C GLY A 10 -0.387 -1.644 -7.640 1.00 0.00 C ATOM 135 O GLY A 10 -0.612 -0.658 -6.938 1.00 0.00 O ATOM 0 H GLY A 10 -2.488 -0.457 -7.949 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.606 -3.067 -8.700 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.841 -1.875 -9.732 1.00 0.00 H new ATOM 139 N SER A 11 0.633 -2.468 -7.437 1.00 0.00 N ATOM 140 CA SER A 11 1.612 -2.191 -6.369 1.00 0.00 C ATOM 141 C SER A 11 2.293 -0.802 -6.410 1.00 0.00 C ATOM 142 O SER A 11 2.393 -0.222 -5.330 1.00 0.00 O ATOM 143 CB SER A 11 2.563 -3.368 -6.235 1.00 0.00 C ATOM 144 OG SER A 11 3.455 -3.427 -7.338 1.00 0.00 O ATOM 0 H SER A 11 0.811 -3.315 -7.977 1.00 0.00 H new ATOM 0 HA SER A 11 1.048 -2.100 -5.441 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.130 -3.279 -5.308 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.994 -4.295 -6.173 1.00 0.00 H new ATOM 0 HG SER A 11 4.059 -4.191 -7.230 1.00 0.00 H new ATOM 150 N PRO A 12 2.700 -0.102 -7.495 1.00 0.00 N ATOM 151 CA PRO A 12 3.314 1.222 -7.314 1.00 0.00 C ATOM 152 C PRO A 12 2.290 2.317 -6.945 1.00 0.00 C ATOM 153 O PRO A 12 2.677 3.399 -6.506 1.00 0.00 O ATOM 154 CB PRO A 12 4.026 1.516 -8.635 1.00 0.00 C ATOM 155 CG PRO A 12 3.455 0.508 -9.624 1.00 0.00 C ATOM 156 CD PRO A 12 3.156 -0.707 -8.755 1.00 0.00 C ATOM 0 HA PRO A 12 4.006 1.221 -6.472 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.842 2.539 -8.963 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.106 1.403 -8.535 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.555 0.886 -10.109 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.168 0.272 -10.414 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.390 -1.343 -9.199 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.040 -1.327 -8.609 1.00 0.00 H new ATOM 164 N GLN A 13 0.982 2.076 -7.103 1.00 0.00 N ATOM 165 CA GLN A 13 -0.023 3.084 -6.748 1.00 0.00 C ATOM 166 C GLN A 13 -0.352 2.934 -5.251 1.00 0.00 C ATOM 167 O GLN A 13 -0.924 3.825 -4.626 1.00 0.00 O ATOM 168 CB GLN A 13 -1.298 2.863 -7.567 1.00 0.00 C ATOM 169 CG GLN A 13 -1.089 3.022 -9.075 1.00 0.00 C ATOM 170 CD GLN A 13 -0.672 4.438 -9.443 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.906 5.394 -8.706 1.00 0.00 O ATOM 172 NE2 GLN A 13 -0.046 4.585 -10.595 1.00 0.00 N ATOM 0 H GLN A 13 0.599 1.204 -7.469 1.00 0.00 H new ATOM 0 HA GLN A 13 0.365 4.081 -6.958 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.682 1.863 -7.365 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.060 3.570 -7.237 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.327 2.320 -9.412 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.011 2.767 -9.598 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.134 3.773 -11.185 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.258 5.511 -10.896 1.00 0.00 H new ATOM 181 N CYS A 14 0.009 1.796 -4.668 1.00 0.00 N ATOM 182 CA CYS A 14 -0.251 1.560 -3.248 1.00 0.00 C ATOM 183 C CYS A 14 0.906 2.268 -2.550 1.00 0.00 C ATOM 184 O CYS A 14 0.750 2.943 -1.529 1.00 0.00 O ATOM 185 CB CYS A 14 -0.141 0.047 -3.031 1.00 0.00 C ATOM 186 SG CYS A 14 -0.293 -0.396 -1.299 1.00 0.00 S ATOM 0 H CYS A 14 0.478 1.028 -5.149 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.220 1.908 -2.891 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.918 -0.459 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.817 -0.305 -3.413 1.00 0.00 H new ATOM 191 N LEU A 15 2.070 1.963 -3.118 1.00 0.00 N ATOM 192 CA LEU A 15 3.364 2.487 -2.688 1.00 0.00 C ATOM 193 C LEU A 15 3.375 3.969 -2.374 1.00 0.00 C ATOM 194 O LEU A 15 3.722 4.351 -1.262 1.00 0.00 O ATOM 195 CB LEU A 15 4.405 2.113 -3.753 1.00 0.00 C ATOM 196 CG LEU A 15 5.856 2.493 -3.429 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.387 1.738 -2.212 1.00 0.00 C ATOM 198 CD2 LEU A 15 6.726 2.136 -4.631 1.00 0.00 C ATOM 0 H LEU A 15 2.141 1.327 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 15 3.610 2.026 -1.731 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.359 1.036 -3.917 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.125 2.591 -4.692 1.00 0.00 H new ATOM 0 HG LEU A 15 5.886 3.560 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.417 2.038 -2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.772 1.971 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.351 0.666 -2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.763 2.399 -4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.655 1.066 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.382 2.688 -5.506 1.00 0.00 H new ATOM 210 N LYS A 16 3.137 4.751 -3.425 1.00 0.00 N ATOM 211 CA LYS A 16 3.107 6.227 -3.321 1.00 0.00 C ATOM 212 C LYS A 16 2.381 6.825 -2.082 1.00 0.00 C ATOM 213 O LYS A 16 3.055 7.559 -1.360 1.00 0.00 O ATOM 214 CB LYS A 16 2.741 6.867 -4.673 1.00 0.00 C ATOM 215 CG LYS A 16 3.784 6.559 -5.746 1.00 0.00 C ATOM 216 CD LYS A 16 3.433 7.283 -7.043 1.00 0.00 C ATOM 217 CE LYS A 16 4.475 6.986 -8.117 1.00 0.00 C ATOM 218 NZ LYS A 16 4.123 7.689 -9.360 1.00 0.00 N ATOM 0 H LYS A 16 2.961 4.396 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 16 4.131 6.522 -3.094 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.767 6.501 -4.997 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.651 7.947 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.771 6.869 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.830 5.484 -5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.447 6.969 -7.387 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.381 8.357 -6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.461 7.301 -7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.528 5.912 -8.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.836 7.484 -10.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.190 7.368 -9.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.094 8.713 -9.183 1.00 0.00 H new ATOM 231 N PRO A 17 1.119 6.568 -1.691 1.00 0.00 N ATOM 232 CA PRO A 17 0.574 7.211 -0.494 1.00 0.00 C ATOM 233 C PRO A 17 0.909 6.439 0.778 1.00 0.00 C ATOM 234 O PRO A 17 0.916 7.006 1.873 1.00 0.00 O ATOM 235 CB PRO A 17 -0.933 7.170 -0.747 1.00 0.00 C ATOM 236 CG PRO A 17 -1.136 5.922 -1.600 1.00 0.00 C ATOM 237 CD PRO A 17 0.082 5.939 -2.517 1.00 0.00 C ATOM 0 HA PRO A 17 0.979 8.211 -0.341 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.492 7.109 0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.274 8.066 -1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.172 5.018 -0.992 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.068 5.965 -2.164 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.368 4.933 -2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.108 6.508 -3.427 1.00 0.00 H new ATOM 245 N CYS A 18 1.307 5.178 0.655 1.00 0.00 N ATOM 246 CA CYS A 18 1.620 4.429 1.876 1.00 0.00 C ATOM 247 C CYS A 18 3.019 4.744 2.378 1.00 0.00 C ATOM 248 O CYS A 18 3.306 4.602 3.562 1.00 0.00 O ATOM 249 CB CYS A 18 1.493 2.928 1.628 1.00 0.00 C ATOM 250 SG CYS A 18 1.090 2.131 3.193 1.00 0.00 S ATOM 0 H CYS A 18 1.418 4.671 -0.223 1.00 0.00 H new ATOM 0 HA CYS A 18 0.904 4.733 2.639 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.717 2.729 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.425 2.529 1.227 1.00 0.00 H new ATOM 255 N LYS A 19 3.880 5.242 1.500 1.00 0.00 N ATOM 256 CA LYS A 19 5.250 5.579 1.896 1.00 0.00 C ATOM 257 C LYS A 19 5.279 7.027 2.374 1.00 0.00 C ATOM 258 O LYS A 19 6.219 7.460 3.040 1.00 0.00 O ATOM 259 CB LYS A 19 6.168 5.373 0.692 1.00 0.00 C ATOM 260 CG LYS A 19 7.637 5.574 1.057 1.00 0.00 C ATOM 261 CD LYS A 19 8.521 5.262 -0.149 1.00 0.00 C ATOM 262 CE LYS A 19 9.995 5.534 0.150 1.00 0.00 C ATOM 263 NZ LYS A 19 10.490 4.617 1.188 1.00 0.00 N ATOM 0 H LYS A 19 3.663 5.422 0.520 1.00 0.00 H new ATOM 0 HA LYS A 19 5.594 4.940 2.710 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.027 4.368 0.295 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.892 6.070 -0.099 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.802 6.601 1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.905 4.927 1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.393 4.218 -0.434 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.204 5.866 -0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.584 5.415 -0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.121 6.566 0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.524 4.698 1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.060 4.863 2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.236 3.640 0.938 1.00 0.00 H new ATOM 276 N ASP A 20 4.215 7.767 2.051 1.00 0.00 N ATOM 277 CA ASP A 20 4.113 9.170 2.458 1.00 0.00 C ATOM 278 C ASP A 20 3.441 9.202 3.813 1.00 0.00 C ATOM 279 O ASP A 20 3.599 10.096 4.643 1.00 0.00 O ATOM 280 CB ASP A 20 3.328 9.971 1.423 1.00 0.00 C ATOM 281 CG ASP A 20 3.209 11.425 1.850 1.00 0.00 C ATOM 282 OD1 ASP A 20 4.033 11.991 2.566 1.00 0.00 O ATOM 283 OD2 ASP A 20 2.083 12.017 1.341 1.00 0.00 O ATOM 0 H ASP A 20 3.419 7.422 1.514 1.00 0.00 H new ATOM 0 HA ASP A 20 5.100 9.628 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.825 9.910 0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.334 9.540 1.299 1.00 0.00 H new ATOM 289 N ALA A 21 2.670 8.160 3.978 1.00 0.00 N ATOM 290 CA ALA A 21 1.927 7.971 5.218 1.00 0.00 C ATOM 291 C ALA A 21 2.955 7.721 6.314 1.00 0.00 C ATOM 292 O ALA A 21 2.946 8.374 7.357 1.00 0.00 O ATOM 293 CB ALA A 21 0.977 6.785 5.068 1.00 0.00 C ATOM 0 H ALA A 21 2.533 7.428 3.281 1.00 0.00 H new ATOM 0 HA ALA A 21 1.322 8.844 5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.422 6.644 5.995 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.279 6.978 4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.551 5.885 4.848 1.00 0.00 H new ATOM 299 N GLY A 22 3.852 6.778 6.054 1.00 0.00 N ATOM 300 CA GLY A 22 4.893 6.457 7.038 1.00 0.00 C ATOM 301 C GLY A 22 5.289 4.985 7.006 1.00 0.00 C ATOM 302 O GLY A 22 6.111 4.540 7.807 1.00 0.00 O ATOM 0 H GLY A 22 3.886 6.231 5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.773 7.071 6.846 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.537 6.713 8.036 1.00 0.00 H new ATOM 306 N MET A 23 4.707 4.225 6.092 1.00 0.00 N ATOM 307 CA MET A 23 5.036 2.796 6.006 1.00 0.00 C ATOM 308 C MET A 23 6.266 2.555 5.140 1.00 0.00 C ATOM 309 O MET A 23 6.828 3.485 4.563 1.00 0.00 O ATOM 310 CB MET A 23 3.814 2.042 5.487 1.00 0.00 C ATOM 311 CG MET A 23 2.649 2.306 6.442 1.00 0.00 C ATOM 312 SD MET A 23 1.633 0.834 6.631 1.00 0.00 S ATOM 313 CE MET A 23 2.740 -0.100 7.703 1.00 0.00 C ATOM 0 H MET A 23 4.021 4.554 5.412 1.00 0.00 H new ATOM 0 HA MET A 23 5.289 2.422 6.998 1.00 0.00 H new ATOM 0 HB2 MET A 23 3.562 2.373 4.480 1.00 0.00 H new ATOM 0 HB3 MET A 23 4.023 0.974 5.428 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.033 2.616 7.414 1.00 0.00 H new ATOM 0 HG3 MET A 23 2.041 3.127 6.063 1.00 0.00 H new ATOM 0 HE1 MET A 23 3.029 -1.027 7.208 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.631 0.493 7.911 1.00 0.00 H new ATOM 0 HE3 MET A 23 2.231 -0.331 8.639 1.00 0.00 H new ATOM 323 N ARG A 24 6.684 1.297 5.058 1.00 0.00 N ATOM 324 CA ARG A 24 7.858 0.966 4.251 1.00 0.00 C ATOM 325 C ARG A 24 7.407 0.754 2.807 1.00 0.00 C ATOM 326 O ARG A 24 6.931 1.668 2.136 1.00 0.00 O ATOM 327 CB ARG A 24 8.611 -0.170 4.977 1.00 0.00 C ATOM 328 CG ARG A 24 10.085 -0.342 4.576 1.00 0.00 C ATOM 329 CD ARG A 24 11.002 0.732 5.172 1.00 0.00 C ATOM 330 NE ARG A 24 12.408 0.474 4.823 1.00 0.00 N ATOM 331 CZ ARG A 24 13.183 -0.361 5.517 1.00 0.00 C ATOM 332 NH1 ARG A 24 12.747 -1.024 6.577 1.00 0.00 N ATOM 333 NH2 ARG A 24 14.434 -0.532 5.133 1.00 0.00 N ATOM 0 H ARG A 24 6.243 0.506 5.526 1.00 0.00 H new ATOM 0 HA ARG A 24 8.603 1.757 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.563 0.012 6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.089 -1.108 4.789 1.00 0.00 H new ATOM 0 HG2 ARG A 24 10.430 -1.325 4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.165 -0.316 3.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.706 1.714 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.890 0.751 6.256 1.00 0.00 H new ATOM 0 HE ARG A 24 12.807 0.954 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.784 -0.906 6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.374 -1.653 7.079 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.791 -0.030 4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.044 -1.166 5.649 1.00 0.00 H new ATOM 346 N PHE A 25 7.540 -0.458 2.337 1.00 0.00 N ATOM 347 CA PHE A 25 7.144 -0.761 0.962 1.00 0.00 C ATOM 348 C PHE A 25 5.648 -0.990 0.840 1.00 0.00 C ATOM 349 O PHE A 25 4.941 -1.266 1.809 1.00 0.00 O ATOM 350 CB PHE A 25 7.861 -2.000 0.444 1.00 0.00 C ATOM 351 CG PHE A 25 9.285 -2.053 0.945 1.00 0.00 C ATOM 352 CD1 PHE A 25 10.192 -1.184 0.479 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.641 -2.969 1.855 1.00 0.00 C ATOM 354 CE1 PHE A 25 11.455 -1.231 0.923 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.904 -3.017 2.300 1.00 0.00 C ATOM 356 CZ PHE A 25 11.811 -2.148 1.834 1.00 0.00 C ATOM 0 H PHE A 25 7.911 -1.248 2.865 1.00 0.00 H new ATOM 0 HA PHE A 25 7.423 0.108 0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.326 -2.894 0.764 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.855 -1.998 -0.646 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.905 -0.445 -0.255 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.910 -3.669 2.230 1.00 0.00 H new ATOM 0 HE1 PHE A 25 12.186 -0.531 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.191 -3.756 3.034 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.829 -2.186 2.192 1.00 0.00 H new ATOM 366 N GLY A 26 5.211 -0.905 -0.404 1.00 0.00 N ATOM 367 CA GLY A 26 3.794 -1.091 -0.726 1.00 0.00 C ATOM 368 C GLY A 26 3.549 -2.379 -1.485 1.00 0.00 C ATOM 369 O GLY A 26 4.361 -2.833 -2.290 1.00 0.00 O ATOM 0 H GLY A 26 5.807 -0.710 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.211 -1.096 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.444 -0.247 -1.321 1.00 0.00 H new ATOM 373 N LYS A 27 2.387 -2.949 -1.215 1.00 0.00 N ATOM 374 CA LYS A 27 1.995 -4.204 -1.871 1.00 0.00 C ATOM 375 C LYS A 27 0.495 -4.141 -2.130 1.00 0.00 C ATOM 376 O LYS A 27 -0.300 -3.954 -1.207 1.00 0.00 O ATOM 377 CB LYS A 27 2.266 -5.413 -0.970 1.00 0.00 C ATOM 378 CG LYS A 27 3.747 -5.780 -0.894 1.00 0.00 C ATOM 379 CD LYS A 27 3.948 -6.999 0.000 1.00 0.00 C ATOM 380 CE LYS A 27 5.427 -7.367 0.074 1.00 0.00 C ATOM 381 NZ LYS A 27 5.605 -8.544 0.938 1.00 0.00 N ATOM 0 H LYS A 27 1.701 -2.577 -0.558 1.00 0.00 H new ATOM 0 HA LYS A 27 2.570 -4.317 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.898 -5.201 0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.704 -6.270 -1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.128 -5.988 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.317 -4.937 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.568 -6.791 1.000 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.376 -7.841 -0.389 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.809 -7.577 -0.925 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.001 -6.527 0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.614 -8.791 0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.256 -8.329 1.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.071 -9.346 0.547 1.00 0.00 H new ATOM 394 N CYS A 28 0.107 -4.297 -3.392 1.00 0.00 N ATOM 395 CA CYS A 28 -1.321 -4.249 -3.721 1.00 0.00 C ATOM 396 C CYS A 28 -1.928 -5.631 -3.550 1.00 0.00 C ATOM 397 O CYS A 28 -1.320 -6.640 -3.904 1.00 0.00 O ATOM 398 CB CYS A 28 -1.536 -3.755 -5.145 1.00 0.00 C ATOM 399 SG CYS A 28 -3.279 -3.555 -5.557 1.00 0.00 S ATOM 0 H CYS A 28 0.733 -4.453 -4.182 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.811 -3.550 -3.044 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.024 -2.801 -5.275 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.081 -4.459 -5.842 1.00 0.00 H new ATOM 404 N MET A 29 -3.124 -5.678 -2.985 1.00 0.00 N ATOM 405 CA MET A 29 -3.794 -6.971 -2.777 1.00 0.00 C ATOM 406 C MET A 29 -5.295 -6.781 -2.921 1.00 0.00 C ATOM 407 O MET A 29 -5.901 -5.998 -2.190 1.00 0.00 O ATOM 408 CB MET A 29 -3.535 -7.523 -1.371 1.00 0.00 C ATOM 409 CG MET A 29 -2.155 -8.159 -1.206 1.00 0.00 C ATOM 410 SD MET A 29 -1.987 -9.543 -2.345 1.00 0.00 S ATOM 411 CE MET A 29 -0.317 -10.060 -1.916 1.00 0.00 C ATOM 0 H MET A 29 -3.648 -4.863 -2.666 1.00 0.00 H new ATOM 0 HA MET A 29 -3.400 -7.669 -3.516 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.642 -6.715 -0.647 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.298 -8.265 -1.135 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.377 -7.420 -1.399 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.022 -8.501 -0.180 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.033 -10.917 -2.526 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.376 -9.239 -2.099 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.281 -10.337 -0.862 1.00 0.00 H new ATOM 421 N ASN A 30 -5.868 -7.523 -3.873 1.00 0.00 N ATOM 422 CA ASN A 30 -7.317 -7.496 -4.182 1.00 0.00 C ATOM 423 C ASN A 30 -7.935 -6.102 -4.322 1.00 0.00 C ATOM 424 O ASN A 30 -8.999 -5.813 -3.776 1.00 0.00 O ATOM 425 CB ASN A 30 -8.116 -8.380 -3.210 1.00 0.00 C ATOM 426 CG ASN A 30 -8.229 -7.871 -1.777 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.085 -7.053 -1.442 1.00 0.00 O ATOM 428 ND2 ASN A 30 -7.366 -8.365 -0.909 1.00 0.00 N ATOM 0 H ASN A 30 -5.342 -8.169 -4.462 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.390 -7.920 -5.183 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.122 -8.506 -3.609 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.656 -9.368 -3.188 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -7.398 -8.070 0.067 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.667 -9.042 -1.214 1.00 0.00 H new ATOM 435 N ARG A 31 -7.239 -5.236 -5.056 1.00 0.00 N ATOM 436 CA ARG A 31 -7.700 -3.857 -5.279 1.00 0.00 C ATOM 437 C ARG A 31 -7.766 -3.076 -3.962 1.00 0.00 C ATOM 438 O ARG A 31 -8.665 -2.266 -3.742 1.00 0.00 O ATOM 439 CB ARG A 31 -9.028 -3.754 -6.045 1.00 0.00 C ATOM 440 CG ARG A 31 -8.925 -4.227 -7.500 1.00 0.00 C ATOM 441 CD ARG A 31 -9.307 -5.694 -7.716 1.00 0.00 C ATOM 442 NE ARG A 31 -10.740 -5.881 -7.485 1.00 0.00 N ATOM 443 CZ ARG A 31 -11.272 -7.086 -7.628 1.00 0.00 C ATOM 444 NH1 ARG A 31 -10.525 -8.118 -7.978 1.00 0.00 N ATOM 445 NH2 ARG A 31 -12.564 -7.257 -7.420 1.00 0.00 N ATOM 0 H ARG A 31 -6.353 -5.460 -5.509 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.950 -3.402 -5.926 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.784 -4.347 -5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.369 -2.719 -6.030 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.568 -3.602 -8.119 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.903 -4.075 -7.847 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.052 -5.998 -8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.736 -6.330 -7.039 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.325 -5.090 -7.216 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.526 -7.992 -8.142 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.947 -9.040 -8.085 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -13.147 -6.464 -7.151 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.980 -8.182 -7.528 1.00 0.00 H new ATOM 458 N LYS A 32 -6.800 -3.301 -3.078 1.00 0.00 N ATOM 459 CA LYS A 32 -6.779 -2.599 -1.792 1.00 0.00 C ATOM 460 C LYS A 32 -5.311 -2.444 -1.455 1.00 0.00 C ATOM 461 O LYS A 32 -4.549 -3.404 -1.557 1.00 0.00 O ATOM 462 CB LYS A 32 -7.431 -3.410 -0.670 1.00 0.00 C ATOM 463 CG LYS A 32 -8.958 -3.406 -0.735 1.00 0.00 C ATOM 464 CD LYS A 32 -9.542 -4.214 0.421 1.00 0.00 C ATOM 465 CE LYS A 32 -11.066 -4.211 0.356 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.614 -4.992 1.474 1.00 0.00 N ATOM 0 H LYS A 32 -6.030 -3.954 -3.221 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.327 -1.660 -1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.074 -4.439 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.113 -3.008 0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.327 -2.381 -0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.289 -3.826 -1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.172 -5.238 0.380 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.211 -3.793 1.371 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.439 -3.188 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.399 -4.633 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.653 -4.987 1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.270 -5.972 1.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.308 -4.571 2.374 1.00 0.00 H new ATOM 479 N CYS A 33 -4.873 -1.247 -1.104 1.00 0.00 N ATOM 480 CA CYS A 33 -3.467 -1.095 -0.778 1.00 0.00 C ATOM 481 C CYS A 33 -3.197 -1.796 0.540 1.00 0.00 C ATOM 482 O CYS A 33 -4.007 -1.806 1.464 1.00 0.00 O ATOM 483 CB CYS A 33 -3.235 0.408 -0.691 1.00 0.00 C ATOM 484 SG CYS A 33 -1.525 0.849 -0.347 1.00 0.00 S ATOM 0 H CYS A 33 -5.441 -0.402 -1.039 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.796 -1.536 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.540 0.870 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.873 0.822 0.090 1.00 0.00 H new ATOM 489 N HIS A 34 -2.026 -2.385 0.598 1.00 0.00 N ATOM 490 CA HIS A 34 -1.602 -3.105 1.797 1.00 0.00 C ATOM 491 C HIS A 34 -0.156 -2.693 1.799 1.00 0.00 C ATOM 492 O HIS A 34 0.331 -2.290 0.748 1.00 0.00 O ATOM 493 CB HIS A 34 -1.755 -4.621 1.667 1.00 0.00 C ATOM 494 CG HIS A 34 -3.093 -5.100 2.188 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.233 -5.911 3.306 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.337 -4.817 1.612 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.601 -6.042 3.292 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.345 -5.430 2.323 1.00 0.00 N ATOM 0 H HIS A 34 -1.346 -2.386 -0.162 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.172 -2.881 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.649 -4.908 0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.954 -5.115 2.216 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -4.485 -4.205 0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.091 -6.633 4.052 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.354 -5.428 2.170 1.00 0.00 H new ATOM 506 N CYS A 35 0.533 -2.736 2.930 1.00 0.00 N ATOM 507 CA CYS A 35 1.943 -2.317 2.926 1.00 0.00 C ATOM 508 C CYS A 35 2.722 -3.243 3.849 1.00 0.00 C ATOM 509 O CYS A 35 2.252 -4.344 4.136 1.00 0.00 O ATOM 510 CB CYS A 35 2.058 -0.838 3.358 1.00 0.00 C ATOM 511 SG CYS A 35 0.654 0.201 2.898 1.00 0.00 S ATOM 0 H CYS A 35 0.166 -3.042 3.831 1.00 0.00 H new ATOM 0 HA CYS A 35 2.363 -2.389 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.180 -0.799 4.440 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.962 -0.416 2.920 1.00 0.00 H new ATOM 516 N THR A 36 3.886 -2.789 4.308 1.00 0.00 N ATOM 517 CA THR A 36 4.718 -3.606 5.202 1.00 0.00 C ATOM 518 C THR A 36 5.311 -2.636 6.246 1.00 0.00 C ATOM 519 O THR A 36 5.889 -1.640 5.817 1.00 0.00 O ATOM 520 CB THR A 36 5.857 -4.168 4.353 1.00 0.00 C ATOM 521 OG1 THR A 36 5.303 -4.900 3.270 1.00 0.00 O ATOM 522 CG2 THR A 36 6.748 -5.100 5.173 1.00 0.00 C ATOM 0 H THR A 36 4.275 -1.873 4.082 1.00 0.00 H new ATOM 0 HA THR A 36 4.162 -4.411 5.683 1.00 0.00 H new ATOM 0 HB THR A 36 6.463 -3.337 3.992 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.026 -5.264 2.717 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.550 -5.485 4.543 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.177 -4.550 6.010 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.154 -5.931 5.552 1.00 0.00 H new ATOM 530 N PRO A 37 5.258 -2.797 7.579 1.00 0.00 N ATOM 531 CA PRO A 37 5.856 -1.802 8.468 1.00 0.00 C ATOM 532 C PRO A 37 7.374 -1.781 8.388 1.00 0.00 C ATOM 533 O PRO A 37 8.020 -2.745 7.981 1.00 0.00 O ATOM 534 CB PRO A 37 5.404 -2.263 9.853 1.00 0.00 C ATOM 535 CG PRO A 37 4.148 -3.088 9.609 1.00 0.00 C ATOM 536 CD PRO A 37 4.429 -3.781 8.283 1.00 0.00 C ATOM 0 HA PRO A 37 5.549 -0.788 8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.176 -2.857 10.342 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.197 -1.413 10.503 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.979 -3.808 10.410 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.260 -2.459 9.553 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.953 -4.727 8.423 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.511 -4.002 7.738 1.00 0.00 H new ATOM 544 N LYS A 38 7.954 -0.663 8.787 1.00 0.00 N ATOM 545 CA LYS A 38 9.411 -0.567 8.740 1.00 0.00 C ATOM 546 C LYS A 38 10.013 -1.482 9.796 1.00 0.00 C ATOM 547 O LYS A 38 9.340 -2.112 10.611 1.00 0.00 O ATOM 548 CB LYS A 38 9.857 0.886 8.936 1.00 0.00 C ATOM 549 CG LYS A 38 9.440 1.496 10.277 1.00 0.00 C ATOM 550 CD LYS A 38 9.945 2.936 10.357 1.00 0.00 C ATOM 551 CE LYS A 38 9.642 3.564 11.717 1.00 0.00 C ATOM 552 NZ LYS A 38 8.191 3.709 11.911 1.00 0.00 N ATOM 553 OXT LYS A 38 11.380 -1.515 9.725 1.00 0.00 O ATOM 0 H LYS A 38 7.467 0.163 9.135 1.00 0.00 H new ATOM 0 HA LYS A 38 9.767 -0.889 7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 38 10.942 0.936 8.849 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.444 1.493 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.355 1.473 10.378 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.849 0.909 11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.020 2.956 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.480 3.529 9.570 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.060 2.944 12.510 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.123 4.540 11.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.010 4.272 12.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.777 4.189 11.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.759 2.769 12.018 1.00 0.00 H new