USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 283 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 27 LYS NZ :NH3+ 146:sc= 0.706 (180deg=-0.107) USER MOD Set 1.2: A 36 THR OG1 : rot 141:sc= 0.637 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.0959 K(o=0.096,f=-1.9!) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.102) USER MOD Single : A 9 SER OG : rot -46:sc= 0.0433 USER MOD Single : A 11 SER OG : rot 180:sc= -0.178 USER MOD Single : A 13 GLN : amide:sc= -0.0917 X(o=-0.092,f=-0.23) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 170:sc= -0.0053 (180deg=-0.107) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0916 X(o=-0.092,f=-0.13) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.21) USER MOD Single : A 38 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.126) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.043 -6.290 9.435 1.00 0.00 N ATOM 2 CA GLY A 1 -2.365 -5.699 8.128 1.00 0.00 C ATOM 3 C GLY A 1 -2.726 -4.233 8.295 1.00 0.00 C ATOM 4 O GLY A 1 -3.705 -3.895 8.960 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.797 -7.293 9.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.237 -5.785 9.855 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.867 -6.211 10.064 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.513 -5.798 7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.196 -6.237 7.671 1.00 0.00 H new ATOM 9 N VAL A 2 -1.922 -3.377 7.675 1.00 0.00 N ATOM 10 CA VAL A 2 -2.149 -1.929 7.748 1.00 0.00 C ATOM 11 C VAL A 2 -2.767 -1.468 6.434 1.00 0.00 C ATOM 12 O VAL A 2 -2.304 -0.530 5.785 1.00 0.00 O ATOM 13 CB VAL A 2 -0.820 -1.215 8.019 1.00 0.00 C ATOM 14 CG1 VAL A 2 -0.350 -1.526 9.438 1.00 0.00 C ATOM 15 CG2 VAL A 2 0.287 -1.610 7.038 1.00 0.00 C ATOM 0 H VAL A 2 -1.112 -3.652 7.119 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.832 -1.687 8.563 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.008 -0.149 7.891 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.595 -1.017 9.628 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.098 -1.182 10.153 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.211 -2.602 9.548 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.201 -1.070 7.284 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.469 -2.682 7.108 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.020 -1.359 6.023 1.00 0.00 H new ATOM 25 N GLU A 3 -3.845 -2.118 6.034 1.00 0.00 N ATOM 26 CA GLU A 3 -4.479 -1.722 4.780 1.00 0.00 C ATOM 27 C GLU A 3 -5.146 -0.359 4.917 1.00 0.00 C ATOM 28 O GLU A 3 -5.905 -0.098 5.849 1.00 0.00 O ATOM 29 CB GLU A 3 -5.459 -2.800 4.312 1.00 0.00 C ATOM 30 CG GLU A 3 -6.622 -3.037 5.276 1.00 0.00 C ATOM 31 CD GLU A 3 -7.526 -4.137 4.744 1.00 0.00 C ATOM 32 OE1 GLU A 3 -7.893 -4.206 3.572 1.00 0.00 O ATOM 33 OE2 GLU A 3 -7.875 -5.030 5.723 1.00 0.00 O ATOM 0 H GLU A 3 -4.288 -2.891 6.531 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.711 -1.625 4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.858 -2.517 3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.917 -3.736 4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.239 -3.313 6.259 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.192 -2.117 5.403 1.00 0.00 H new ATOM 41 N ILE A 4 -4.830 0.515 3.971 1.00 0.00 N ATOM 42 CA ILE A 4 -5.401 1.864 3.980 1.00 0.00 C ATOM 43 C ILE A 4 -6.686 1.842 3.160 1.00 0.00 C ATOM 44 O ILE A 4 -7.015 0.835 2.535 1.00 0.00 O ATOM 45 CB ILE A 4 -4.372 2.875 3.453 1.00 0.00 C ATOM 46 CG1 ILE A 4 -3.820 2.507 2.068 1.00 0.00 C ATOM 47 CG2 ILE A 4 -3.242 2.963 4.480 1.00 0.00 C ATOM 48 CD1 ILE A 4 -3.012 3.652 1.457 1.00 0.00 C ATOM 0 H ILE A 4 -4.193 0.324 3.198 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.649 2.180 4.993 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.863 3.839 3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.190 1.621 2.151 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.645 2.250 1.404 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.492 3.675 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.645 3.295 5.437 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.783 1.982 4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.639 3.352 0.478 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.649 4.530 1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.171 3.892 2.108 1.00 0.00 H new ATOM 60 N ASN A 5 -7.399 2.960 3.151 1.00 0.00 N ATOM 61 CA ASN A 5 -8.655 3.041 2.394 1.00 0.00 C ATOM 62 C ASN A 5 -8.437 3.569 0.976 1.00 0.00 C ATOM 63 O ASN A 5 -8.968 4.610 0.593 1.00 0.00 O ATOM 64 CB ASN A 5 -9.639 3.926 3.167 1.00 0.00 C ATOM 65 CG ASN A 5 -9.109 5.323 3.478 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.213 5.521 4.297 1.00 0.00 O ATOM 67 ND2 ASN A 5 -9.695 6.325 2.848 1.00 0.00 N ATOM 0 H ASN A 5 -7.141 3.813 3.648 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.067 2.037 2.287 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -10.559 4.018 2.590 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -9.898 3.431 4.103 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -9.406 7.285 3.037 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.436 6.139 2.172 1.00 0.00 H new ATOM 74 N VAL A 6 -7.655 2.843 0.181 1.00 0.00 N ATOM 75 CA VAL A 6 -7.380 3.256 -1.206 1.00 0.00 C ATOM 76 C VAL A 6 -7.353 1.951 -1.991 1.00 0.00 C ATOM 77 O VAL A 6 -6.694 0.984 -1.610 1.00 0.00 O ATOM 78 CB VAL A 6 -6.008 3.926 -1.416 1.00 0.00 C ATOM 79 CG1 VAL A 6 -5.889 4.505 -2.827 1.00 0.00 C ATOM 80 CG2 VAL A 6 -5.693 5.075 -0.458 1.00 0.00 C ATOM 0 H VAL A 6 -7.202 1.974 0.463 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.130 3.987 -1.508 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.302 3.116 -1.230 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.911 4.972 -2.948 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.002 3.705 -3.559 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.669 5.251 -2.981 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.707 5.479 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.442 5.859 -0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.705 4.707 0.568 1.00 0.00 H new ATOM 90 N LYS A 7 -8.087 1.922 -3.088 1.00 0.00 N ATOM 91 CA LYS A 7 -8.124 0.711 -3.907 1.00 0.00 C ATOM 92 C LYS A 7 -6.952 0.725 -4.878 1.00 0.00 C ATOM 93 O LYS A 7 -6.452 1.794 -5.229 1.00 0.00 O ATOM 94 CB LYS A 7 -9.431 0.665 -4.698 1.00 0.00 C ATOM 95 CG LYS A 7 -10.641 0.500 -3.780 1.00 0.00 C ATOM 96 CD LYS A 7 -11.910 0.342 -4.617 1.00 0.00 C ATOM 97 CE LYS A 7 -13.131 0.070 -3.740 1.00 0.00 C ATOM 98 NZ LYS A 7 -13.428 1.233 -2.890 1.00 0.00 N ATOM 0 H LYS A 7 -8.654 2.697 -3.431 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.059 -0.165 -3.261 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.537 1.581 -5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -9.398 -0.161 -5.408 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -10.506 -0.372 -3.139 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.732 1.366 -3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -12.076 1.247 -5.202 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.780 -0.476 -5.325 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -13.993 -0.158 -4.368 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.950 -0.806 -3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -14.343 1.092 -2.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.680 1.341 -2.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.471 2.090 -3.477 1.00 0.00 H new ATOM 111 N CYS A 8 -6.518 -0.455 -5.313 1.00 0.00 N ATOM 112 CA CYS A 8 -5.391 -0.513 -6.255 1.00 0.00 C ATOM 113 C CYS A 8 -5.503 -1.686 -7.210 1.00 0.00 C ATOM 114 O CYS A 8 -6.380 -2.544 -7.122 1.00 0.00 O ATOM 115 CB CYS A 8 -4.072 -0.618 -5.490 1.00 0.00 C ATOM 116 SG CYS A 8 -3.993 -2.162 -4.555 1.00 0.00 S ATOM 0 H CYS A 8 -6.909 -1.358 -5.044 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.417 0.406 -6.841 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.237 -0.567 -6.188 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.972 0.229 -4.811 1.00 0.00 H new ATOM 121 N SER A 9 -4.564 -1.679 -8.135 1.00 0.00 N ATOM 122 CA SER A 9 -4.498 -2.727 -9.150 1.00 0.00 C ATOM 123 C SER A 9 -3.037 -3.009 -9.450 1.00 0.00 C ATOM 124 O SER A 9 -2.681 -3.788 -10.332 1.00 0.00 O ATOM 125 CB SER A 9 -5.165 -2.169 -10.394 1.00 0.00 C ATOM 126 OG SER A 9 -5.478 -3.217 -11.301 1.00 0.00 O ATOM 0 H SER A 9 -3.838 -0.967 -8.210 1.00 0.00 H new ATOM 0 HA SER A 9 -4.986 -3.645 -8.821 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.074 -1.635 -10.118 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.505 -1.448 -10.876 1.00 0.00 H new ATOM 0 HG SER A 9 -4.705 -3.812 -11.392 1.00 0.00 H new ATOM 132 N GLY A 10 -2.179 -2.353 -8.694 1.00 0.00 N ATOM 133 CA GLY A 10 -0.748 -2.553 -8.905 1.00 0.00 C ATOM 134 C GLY A 10 0.081 -1.952 -7.786 1.00 0.00 C ATOM 135 O GLY A 10 -0.223 -0.877 -7.271 1.00 0.00 O ATOM 0 H GLY A 10 -2.428 -1.698 -7.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.538 -3.620 -8.979 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.455 -2.104 -9.854 1.00 0.00 H new ATOM 139 N SER A 11 1.121 -2.668 -7.389 1.00 0.00 N ATOM 140 CA SER A 11 1.984 -2.151 -6.317 1.00 0.00 C ATOM 141 C SER A 11 2.656 -0.767 -6.563 1.00 0.00 C ATOM 142 O SER A 11 2.754 -0.054 -5.563 1.00 0.00 O ATOM 143 CB SER A 11 2.942 -3.243 -5.848 1.00 0.00 C ATOM 144 OG SER A 11 3.875 -3.594 -6.856 1.00 0.00 O ATOM 0 H SER A 11 1.389 -3.575 -7.770 1.00 0.00 H new ATOM 0 HA SER A 11 1.315 -1.898 -5.495 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.476 -2.901 -4.961 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.372 -4.126 -5.557 1.00 0.00 H new ATOM 0 HG SER A 11 4.472 -4.294 -6.519 1.00 0.00 H new ATOM 150 N PRO A 12 3.070 -0.202 -7.732 1.00 0.00 N ATOM 151 CA PRO A 12 3.674 1.145 -7.724 1.00 0.00 C ATOM 152 C PRO A 12 2.697 2.285 -7.387 1.00 0.00 C ATOM 153 O PRO A 12 3.121 3.374 -7.005 1.00 0.00 O ATOM 154 CB PRO A 12 4.240 1.317 -9.129 1.00 0.00 C ATOM 155 CG PRO A 12 4.667 -0.093 -9.498 1.00 0.00 C ATOM 156 CD PRO A 12 3.550 -0.948 -8.913 1.00 0.00 C ATOM 0 HA PRO A 12 4.423 1.210 -6.935 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.493 1.707 -9.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.081 2.011 -9.144 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.751 -0.221 -10.577 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.637 -0.347 -9.070 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.749 -1.098 -9.637 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.916 -1.936 -8.633 1.00 0.00 H new ATOM 164 N GLN A 13 1.386 2.063 -7.518 1.00 0.00 N ATOM 165 CA GLN A 13 0.415 3.111 -7.193 1.00 0.00 C ATOM 166 C GLN A 13 0.141 3.050 -5.680 1.00 0.00 C ATOM 167 O GLN A 13 -0.332 4.009 -5.073 1.00 0.00 O ATOM 168 CB GLN A 13 -0.863 2.846 -7.995 1.00 0.00 C ATOM 169 CG GLN A 13 -1.955 3.895 -7.770 1.00 0.00 C ATOM 170 CD GLN A 13 -1.522 5.274 -8.245 1.00 0.00 C ATOM 171 OE1 GLN A 13 -0.908 6.048 -7.513 1.00 0.00 O ATOM 172 NE2 GLN A 13 -1.840 5.594 -9.485 1.00 0.00 N ATOM 0 H GLN A 13 0.979 1.185 -7.840 1.00 0.00 H new ATOM 0 HA GLN A 13 0.789 4.103 -7.447 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -0.616 2.812 -9.056 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.253 1.864 -7.727 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.860 3.596 -8.299 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.205 3.938 -6.710 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.350 4.930 -10.068 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.576 6.505 -9.860 1.00 0.00 H new ATOM 181 N CYS A 14 0.441 1.914 -5.060 1.00 0.00 N ATOM 182 CA CYS A 14 0.220 1.768 -3.623 1.00 0.00 C ATOM 183 C CYS A 14 1.409 2.375 -2.895 1.00 0.00 C ATOM 184 O CYS A 14 1.263 2.816 -1.750 1.00 0.00 O ATOM 185 CB CYS A 14 0.234 0.284 -3.286 1.00 0.00 C ATOM 186 SG CYS A 14 -1.404 -0.397 -3.508 1.00 0.00 S ATOM 0 H CYS A 14 0.832 1.092 -5.520 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.720 2.243 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.946 -0.238 -3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.563 0.137 -2.257 1.00 0.00 H new ATOM 191 N LEU A 15 2.571 2.211 -3.537 1.00 0.00 N ATOM 192 CA LEU A 15 3.854 2.718 -3.035 1.00 0.00 C ATOM 193 C LEU A 15 3.764 4.130 -2.470 1.00 0.00 C ATOM 194 O LEU A 15 4.033 4.339 -1.287 1.00 0.00 O ATOM 195 CB LEU A 15 4.892 2.595 -4.161 1.00 0.00 C ATOM 196 CG LEU A 15 6.317 3.031 -3.795 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.931 2.138 -2.718 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.185 2.937 -5.047 1.00 0.00 C ATOM 0 H LEU A 15 2.649 1.719 -4.427 1.00 0.00 H new ATOM 0 HA LEU A 15 4.165 2.112 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.922 1.557 -4.492 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.555 3.191 -5.009 1.00 0.00 H new ATOM 0 HG LEU A 15 6.271 4.049 -3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.939 2.483 -2.490 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.320 2.183 -1.816 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.972 1.110 -3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.203 3.243 -4.808 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.191 1.909 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.781 3.592 -5.819 1.00 0.00 H new ATOM 210 N LYS A 16 3.508 5.054 -3.397 1.00 0.00 N ATOM 211 CA LYS A 16 3.371 6.487 -3.072 1.00 0.00 C ATOM 212 C LYS A 16 2.520 6.792 -1.813 1.00 0.00 C ATOM 213 O LYS A 16 3.073 7.432 -0.922 1.00 0.00 O ATOM 214 CB LYS A 16 3.074 7.305 -4.345 1.00 0.00 C ATOM 215 CG LYS A 16 4.275 7.395 -5.290 1.00 0.00 C ATOM 216 CD LYS A 16 5.268 8.481 -4.873 1.00 0.00 C ATOM 217 CE LYS A 16 6.397 8.582 -5.894 1.00 0.00 C ATOM 218 NZ LYS A 16 7.341 9.633 -5.489 1.00 0.00 N ATOM 0 H LYS A 16 3.390 4.840 -4.387 1.00 0.00 H new ATOM 0 HA LYS A 16 4.338 6.850 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.235 6.852 -4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.766 8.311 -4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.785 6.432 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.923 7.598 -6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.756 9.440 -4.790 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.677 8.252 -3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.915 7.626 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.989 8.806 -6.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.109 9.698 -6.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.843 10.545 -5.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.740 9.401 -4.557 1.00 0.00 H new ATOM 231 N PRO A 17 1.276 6.344 -1.555 1.00 0.00 N ATOM 232 CA PRO A 17 0.620 6.731 -0.303 1.00 0.00 C ATOM 233 C PRO A 17 1.145 5.975 0.914 1.00 0.00 C ATOM 234 O PRO A 17 1.160 6.495 2.032 1.00 0.00 O ATOM 235 CB PRO A 17 -0.850 6.394 -0.538 1.00 0.00 C ATOM 236 CG PRO A 17 -1.010 6.494 -2.047 1.00 0.00 C ATOM 237 CD PRO A 17 0.303 5.931 -2.576 1.00 0.00 C ATOM 0 HA PRO A 17 0.804 7.781 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.094 5.395 -0.175 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.508 7.091 -0.019 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.866 5.919 -2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.164 7.524 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.264 4.847 -2.681 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.550 6.337 -3.557 1.00 0.00 H new ATOM 245 N CYS A 18 1.771 4.821 0.705 1.00 0.00 N ATOM 246 CA CYS A 18 2.270 4.089 1.874 1.00 0.00 C ATOM 247 C CYS A 18 3.546 4.757 2.361 1.00 0.00 C ATOM 248 O CYS A 18 3.814 4.781 3.557 1.00 0.00 O ATOM 249 CB CYS A 18 2.598 2.641 1.512 1.00 0.00 C ATOM 250 SG CYS A 18 1.125 1.602 1.430 1.00 0.00 S ATOM 0 H CYS A 18 1.941 4.389 -0.203 1.00 0.00 H new ATOM 0 HA CYS A 18 1.499 4.099 2.645 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.110 2.617 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.287 2.232 2.251 1.00 0.00 H new ATOM 255 N LYS A 19 4.311 5.367 1.466 1.00 0.00 N ATOM 256 CA LYS A 19 5.540 6.038 1.893 1.00 0.00 C ATOM 257 C LYS A 19 5.167 7.473 2.280 1.00 0.00 C ATOM 258 O LYS A 19 5.918 8.123 3.008 1.00 0.00 O ATOM 259 CB LYS A 19 6.540 6.008 0.738 1.00 0.00 C ATOM 260 CG LYS A 19 7.917 6.526 1.166 1.00 0.00 C ATOM 261 CD LYS A 19 8.911 6.565 0.003 1.00 0.00 C ATOM 262 CE LYS A 19 9.342 5.170 -0.446 1.00 0.00 C ATOM 263 NZ LYS A 19 10.383 5.286 -1.477 1.00 0.00 N ATOM 0 H LYS A 19 4.114 5.414 0.466 1.00 0.00 H new ATOM 0 HA LYS A 19 6.001 5.545 2.749 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.635 4.988 0.365 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.163 6.615 -0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.812 7.527 1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.312 5.889 1.957 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.460 7.091 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.791 7.135 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.720 4.603 0.405 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.486 4.622 -0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.676 4.336 -1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.007 5.811 -2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.203 5.793 -1.087 1.00 0.00 H new ATOM 276 N ASP A 20 4.004 7.944 1.808 1.00 0.00 N ATOM 277 CA ASP A 20 3.534 9.303 2.110 1.00 0.00 C ATOM 278 C ASP A 20 2.496 9.321 3.230 1.00 0.00 C ATOM 279 O ASP A 20 1.766 10.292 3.428 1.00 0.00 O ATOM 280 CB ASP A 20 3.011 9.959 0.832 1.00 0.00 C ATOM 281 CG ASP A 20 2.920 11.472 0.961 1.00 0.00 C ATOM 282 OD1 ASP A 20 3.888 12.222 0.848 1.00 0.00 O ATOM 283 OD2 ASP A 20 1.639 11.887 1.217 1.00 0.00 O ATOM 0 H ASP A 20 3.372 7.404 1.216 1.00 0.00 H new ATOM 0 HA ASP A 20 4.378 9.885 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.668 9.705 -0.000 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.026 9.556 0.595 1.00 0.00 H new ATOM 289 N ALA A 21 2.478 8.247 3.996 1.00 0.00 N ATOM 290 CA ALA A 21 1.524 8.171 5.109 1.00 0.00 C ATOM 291 C ALA A 21 2.091 7.309 6.225 1.00 0.00 C ATOM 292 O ALA A 21 1.416 6.475 6.828 1.00 0.00 O ATOM 293 CB ALA A 21 0.152 7.661 4.684 1.00 0.00 C ATOM 0 H ALA A 21 3.086 7.436 3.883 1.00 0.00 H new ATOM 0 HA ALA A 21 1.377 9.188 5.471 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.508 7.627 5.551 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.268 8.330 3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.250 6.660 4.264 1.00 0.00 H new ATOM 299 N GLY A 22 3.358 7.568 6.498 1.00 0.00 N ATOM 300 CA GLY A 22 4.068 6.845 7.553 1.00 0.00 C ATOM 301 C GLY A 22 4.082 5.328 7.456 1.00 0.00 C ATOM 302 O GLY A 22 3.637 4.649 8.378 1.00 0.00 O ATOM 0 H GLY A 22 3.918 8.268 6.011 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.101 7.194 7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.625 7.120 8.510 1.00 0.00 H new ATOM 306 N MET A 23 4.606 4.781 6.372 1.00 0.00 N ATOM 307 CA MET A 23 4.633 3.316 6.269 1.00 0.00 C ATOM 308 C MET A 23 5.786 2.963 5.337 1.00 0.00 C ATOM 309 O MET A 23 6.414 3.860 4.777 1.00 0.00 O ATOM 310 CB MET A 23 3.256 2.808 5.837 1.00 0.00 C ATOM 311 CG MET A 23 2.801 1.577 6.618 1.00 0.00 C ATOM 312 SD MET A 23 2.692 1.941 8.377 1.00 0.00 S ATOM 313 CE MET A 23 3.700 0.579 8.970 1.00 0.00 C ATOM 0 H MET A 23 5.002 5.291 5.582 1.00 0.00 H new ATOM 0 HA MET A 23 4.820 2.816 7.219 1.00 0.00 H new ATOM 0 HB2 MET A 23 2.524 3.605 5.967 1.00 0.00 H new ATOM 0 HB3 MET A 23 3.281 2.568 4.774 1.00 0.00 H new ATOM 0 HG2 MET A 23 1.830 1.245 6.250 1.00 0.00 H new ATOM 0 HG3 MET A 23 3.501 0.758 6.454 1.00 0.00 H new ATOM 0 HE1 MET A 23 3.910 0.717 10.031 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.165 -0.360 8.825 1.00 0.00 H new ATOM 0 HE3 MET A 23 4.638 0.552 8.415 1.00 0.00 H new ATOM 323 N ARG A 24 6.105 1.684 5.171 1.00 0.00 N ATOM 324 CA ARG A 24 7.216 1.343 4.288 1.00 0.00 C ATOM 325 C ARG A 24 6.734 1.378 2.842 1.00 0.00 C ATOM 326 O ARG A 24 6.199 2.375 2.358 1.00 0.00 O ATOM 327 CB ARG A 24 7.812 0.046 4.862 1.00 0.00 C ATOM 328 CG ARG A 24 9.301 -0.121 4.545 1.00 0.00 C ATOM 329 CD ARG A 24 9.848 -1.384 5.205 1.00 0.00 C ATOM 330 NE ARG A 24 11.270 -1.517 4.887 1.00 0.00 N ATOM 331 CZ ARG A 24 11.948 -2.550 5.362 1.00 0.00 C ATOM 332 NH1 ARG A 24 11.356 -3.458 6.118 1.00 0.00 N ATOM 333 NH2 ARG A 24 13.231 -2.675 5.078 1.00 0.00 N ATOM 0 H ARG A 24 5.634 0.896 5.615 1.00 0.00 H new ATOM 0 HA ARG A 24 8.046 2.049 4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.673 0.036 5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.263 -0.807 4.463 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.446 -0.175 3.466 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.854 0.750 4.897 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.708 -1.334 6.285 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.301 -2.259 4.853 1.00 0.00 H new ATOM 0 HE ARG A 24 11.735 -0.820 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.365 -3.368 6.342 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.890 -4.249 6.478 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.695 -1.978 4.495 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.759 -3.469 5.441 1.00 0.00 H new ATOM 346 N PHE A 25 6.937 0.289 2.149 1.00 0.00 N ATOM 347 CA PHE A 25 6.514 0.220 0.752 1.00 0.00 C ATOM 348 C PHE A 25 5.037 -0.102 0.714 1.00 0.00 C ATOM 349 O PHE A 25 4.445 -0.446 1.733 1.00 0.00 O ATOM 350 CB PHE A 25 7.279 -0.863 0.001 1.00 0.00 C ATOM 351 CG PHE A 25 8.753 -0.802 0.321 1.00 0.00 C ATOM 352 CD1 PHE A 25 9.496 0.216 -0.134 1.00 0.00 C ATOM 353 CD2 PHE A 25 9.319 -1.766 1.060 1.00 0.00 C ATOM 354 CE1 PHE A 25 10.805 0.270 0.150 1.00 0.00 C ATOM 355 CE2 PHE A 25 10.627 -1.712 1.344 1.00 0.00 C ATOM 356 CZ PHE A 25 11.370 -0.694 0.889 1.00 0.00 C ATOM 0 H PHE A 25 7.383 -0.555 2.509 1.00 0.00 H new ATOM 0 HA PHE A 25 6.716 1.178 0.273 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.885 -1.844 0.268 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.130 -0.741 -1.072 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.040 0.993 -0.730 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.720 -2.587 1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.404 1.090 -0.217 1.00 0.00 H new ATOM 0 HE2 PHE A 25 11.083 -2.489 1.940 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.425 -0.651 1.118 1.00 0.00 H new ATOM 366 N GLY A 26 4.471 -0.010 -0.478 1.00 0.00 N ATOM 367 CA GLY A 26 3.044 -0.291 -0.655 1.00 0.00 C ATOM 368 C GLY A 26 2.839 -1.568 -1.442 1.00 0.00 C ATOM 369 O GLY A 26 3.063 -1.578 -2.653 1.00 0.00 O ATOM 0 H GLY A 26 4.964 0.253 -1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.563 -0.378 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.567 0.541 -1.173 1.00 0.00 H new ATOM 373 N LYS A 27 2.417 -2.631 -0.759 1.00 0.00 N ATOM 374 CA LYS A 27 2.200 -3.903 -1.475 1.00 0.00 C ATOM 375 C LYS A 27 0.732 -4.022 -1.857 1.00 0.00 C ATOM 376 O LYS A 27 -0.133 -4.208 -1.004 1.00 0.00 O ATOM 377 CB LYS A 27 2.651 -5.096 -0.633 1.00 0.00 C ATOM 378 CG LYS A 27 4.173 -5.207 -0.657 1.00 0.00 C ATOM 379 CD LYS A 27 4.626 -6.458 0.094 1.00 0.00 C ATOM 380 CE LYS A 27 6.107 -6.742 -0.152 1.00 0.00 C ATOM 381 NZ LYS A 27 6.935 -5.623 0.320 1.00 0.00 N ATOM 0 H LYS A 27 2.224 -2.649 0.242 1.00 0.00 H new ATOM 0 HA LYS A 27 2.804 -3.907 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.303 -4.979 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.205 -6.013 -1.019 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.525 -5.246 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.616 -4.321 -0.202 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.450 -6.328 1.162 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.031 -7.313 -0.226 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.397 -7.658 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.279 -6.905 -1.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.837 -5.989 0.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.121 -4.972 -0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.434 -5.115 1.077 1.00 0.00 H new ATOM 394 N CYS A 28 0.433 -3.924 -3.145 1.00 0.00 N ATOM 395 CA CYS A 28 -0.969 -4.033 -3.548 1.00 0.00 C ATOM 396 C CYS A 28 -1.415 -5.474 -3.368 1.00 0.00 C ATOM 397 O CYS A 28 -0.723 -6.427 -3.723 1.00 0.00 O ATOM 398 CB CYS A 28 -1.183 -3.533 -4.976 1.00 0.00 C ATOM 399 SG CYS A 28 -2.919 -3.588 -5.480 1.00 0.00 S ATOM 0 H CYS A 28 1.103 -3.776 -3.900 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.583 -3.393 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.817 -2.509 -5.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.590 -4.139 -5.662 1.00 0.00 H new ATOM 404 N MET A 29 -2.586 -5.632 -2.784 1.00 0.00 N ATOM 405 CA MET A 29 -3.090 -6.987 -2.566 1.00 0.00 C ATOM 406 C MET A 29 -4.589 -6.941 -2.313 1.00 0.00 C ATOM 407 O MET A 29 -5.076 -6.107 -1.550 1.00 0.00 O ATOM 408 CB MET A 29 -2.373 -7.591 -1.359 1.00 0.00 C ATOM 409 CG MET A 29 -2.711 -9.071 -1.188 1.00 0.00 C ATOM 410 SD MET A 29 -1.762 -9.741 0.188 1.00 0.00 S ATOM 411 CE MET A 29 -2.347 -11.442 0.132 1.00 0.00 C ATOM 0 H MET A 29 -3.191 -4.877 -2.461 1.00 0.00 H new ATOM 0 HA MET A 29 -2.902 -7.600 -3.447 1.00 0.00 H new ATOM 0 HB2 MET A 29 -1.296 -7.474 -1.479 1.00 0.00 H new ATOM 0 HB3 MET A 29 -2.654 -7.046 -0.458 1.00 0.00 H new ATOM 0 HG2 MET A 29 -3.778 -9.193 -1.003 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.482 -9.617 -2.103 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.864 -12.019 0.921 1.00 0.00 H new ATOM 0 HE2 MET A 29 -3.427 -11.460 0.278 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.105 -11.878 -0.837 1.00 0.00 H new ATOM 421 N ASN A 30 -5.307 -7.821 -3.012 1.00 0.00 N ATOM 422 CA ASN A 30 -6.773 -7.913 -2.887 1.00 0.00 C ATOM 423 C ASN A 30 -7.471 -6.593 -3.213 1.00 0.00 C ATOM 424 O ASN A 30 -8.362 -6.138 -2.495 1.00 0.00 O ATOM 425 CB ASN A 30 -7.118 -8.409 -1.482 1.00 0.00 C ATOM 426 CG ASN A 30 -8.559 -8.889 -1.395 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.425 -8.237 -0.814 1.00 0.00 O ATOM 428 ND2 ASN A 30 -8.830 -10.043 -1.975 1.00 0.00 N ATOM 0 H ASN A 30 -4.902 -8.484 -3.673 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.143 -8.627 -3.623 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.446 -9.222 -1.207 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.957 -7.606 -0.763 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.779 -10.417 -1.949 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.091 -10.561 -2.450 1.00 0.00 H new ATOM 435 N ARG A 31 -7.003 -5.948 -4.279 1.00 0.00 N ATOM 436 CA ARG A 31 -7.555 -4.663 -4.728 1.00 0.00 C ATOM 437 C ARG A 31 -7.391 -3.517 -3.719 1.00 0.00 C ATOM 438 O ARG A 31 -8.172 -2.568 -3.751 1.00 0.00 O ATOM 439 CB ARG A 31 -9.025 -4.774 -5.159 1.00 0.00 C ATOM 440 CG ARG A 31 -9.308 -5.845 -6.220 1.00 0.00 C ATOM 441 CD ARG A 31 -8.651 -5.532 -7.568 1.00 0.00 C ATOM 442 NE ARG A 31 -8.996 -6.549 -8.573 1.00 0.00 N ATOM 443 CZ ARG A 31 -10.123 -6.508 -9.284 1.00 0.00 C ATOM 444 NH1 ARG A 31 -11.022 -5.547 -9.140 1.00 0.00 N ATOM 445 NH2 ARG A 31 -10.352 -7.463 -10.166 1.00 0.00 N ATOM 0 H ARG A 31 -6.236 -6.294 -4.855 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.950 -4.407 -5.598 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.632 -4.986 -4.279 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.350 -3.807 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.949 -6.810 -5.861 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.385 -5.937 -6.359 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.973 -4.550 -7.914 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.569 -5.488 -7.447 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.345 -7.318 -8.733 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.865 -4.799 -8.464 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.871 -5.554 -9.705 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.673 -8.213 -10.293 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.208 -7.451 -10.720 1.00 0.00 H new ATOM 458 N LYS A 32 -6.384 -3.541 -2.847 1.00 0.00 N ATOM 459 CA LYS A 32 -6.219 -2.449 -1.878 1.00 0.00 C ATOM 460 C LYS A 32 -4.762 -2.445 -1.445 1.00 0.00 C ATOM 461 O LYS A 32 -4.100 -3.479 -1.471 1.00 0.00 O ATOM 462 CB LYS A 32 -7.046 -2.681 -0.611 1.00 0.00 C ATOM 463 CG LYS A 32 -8.501 -2.225 -0.709 1.00 0.00 C ATOM 464 CD LYS A 32 -9.197 -2.387 0.639 1.00 0.00 C ATOM 465 CE LYS A 32 -10.652 -1.933 0.545 1.00 0.00 C ATOM 466 NZ LYS A 32 -11.308 -2.095 1.850 1.00 0.00 N ATOM 0 H LYS A 32 -5.685 -4.282 -2.787 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.538 -1.520 -2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.028 -3.744 -0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -6.570 -2.158 0.219 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.542 -1.183 -1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.022 -2.809 -1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.154 -3.429 0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.675 -1.803 1.397 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.698 -0.890 0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.177 -2.517 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.298 -1.785 1.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.277 -3.096 2.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.813 -1.519 2.561 1.00 0.00 H new ATOM 479 N CYS A 33 -4.232 -1.300 -1.044 1.00 0.00 N ATOM 480 CA CYS A 33 -2.837 -1.296 -0.630 1.00 0.00 C ATOM 481 C CYS A 33 -2.580 -1.740 0.791 1.00 0.00 C ATOM 482 O CYS A 33 -2.946 -1.080 1.761 1.00 0.00 O ATOM 483 CB CYS A 33 -2.370 0.134 -0.708 1.00 0.00 C ATOM 484 SG CYS A 33 -2.653 0.677 -2.385 1.00 0.00 S ATOM 0 H CYS A 33 -4.716 -0.404 -0.996 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.321 -2.000 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.917 0.759 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.314 0.211 -0.450 1.00 0.00 H new ATOM 489 N HIS A 34 -1.967 -2.901 0.861 1.00 0.00 N ATOM 490 CA HIS A 34 -1.619 -3.480 2.156 1.00 0.00 C ATOM 491 C HIS A 34 -0.173 -3.053 2.237 1.00 0.00 C ATOM 492 O HIS A 34 0.662 -3.580 1.502 1.00 0.00 O ATOM 493 CB HIS A 34 -1.711 -5.005 2.168 1.00 0.00 C ATOM 494 CG HIS A 34 -3.132 -5.479 2.352 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.624 -6.042 3.521 1.00 0.00 N ATOM 496 CD2 HIS A 34 -4.112 -5.439 1.359 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.909 -6.286 3.100 1.00 0.00 C ATOM 498 NE2 HIS A 34 -5.295 -5.962 1.829 1.00 0.00 N ATOM 0 H HIS A 34 -1.699 -3.463 0.053 1.00 0.00 H new ATOM 0 HA HIS A 34 -2.270 -3.165 2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.314 -5.401 1.233 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.089 -5.400 2.971 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.963 -5.052 0.362 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.619 -6.737 3.778 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.196 -6.075 1.365 1.00 0.00 H new ATOM 506 N CYS A 35 0.157 -2.085 3.066 1.00 0.00 N ATOM 507 CA CYS A 35 1.564 -1.704 3.105 1.00 0.00 C ATOM 508 C CYS A 35 2.378 -2.780 3.805 1.00 0.00 C ATOM 509 O CYS A 35 1.835 -3.755 4.321 1.00 0.00 O ATOM 510 CB CYS A 35 1.795 -0.367 3.776 1.00 0.00 C ATOM 511 SG CYS A 35 0.652 0.935 3.262 1.00 0.00 S ATOM 0 H CYS A 35 -0.474 -1.575 3.684 1.00 0.00 H new ATOM 0 HA CYS A 35 1.891 -1.603 2.070 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.716 -0.498 4.855 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.814 -0.041 3.568 1.00 0.00 H new ATOM 516 N THR A 36 3.693 -2.607 3.791 1.00 0.00 N ATOM 517 CA THR A 36 4.572 -3.585 4.435 1.00 0.00 C ATOM 518 C THR A 36 4.914 -3.070 5.848 1.00 0.00 C ATOM 519 O THR A 36 5.563 -2.026 5.909 1.00 0.00 O ATOM 520 CB THR A 36 5.840 -3.650 3.587 1.00 0.00 C ATOM 521 OG1 THR A 36 5.474 -3.984 2.257 1.00 0.00 O ATOM 522 CG2 THR A 36 6.808 -4.707 4.114 1.00 0.00 C ATOM 0 H THR A 36 4.170 -1.819 3.353 1.00 0.00 H new ATOM 0 HA THR A 36 4.109 -4.568 4.516 1.00 0.00 H new ATOM 0 HB THR A 36 6.338 -2.681 3.627 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.023 -3.471 1.628 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.700 -4.728 3.488 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.089 -4.464 5.139 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.327 -5.685 4.092 1.00 0.00 H new ATOM 530 N PRO A 37 4.591 -3.679 6.999 1.00 0.00 N ATOM 531 CA PRO A 37 4.973 -3.086 8.282 1.00 0.00 C ATOM 532 C PRO A 37 6.476 -3.088 8.524 1.00 0.00 C ATOM 533 O PRO A 37 7.137 -4.125 8.488 1.00 0.00 O ATOM 534 CB PRO A 37 4.272 -3.988 9.297 1.00 0.00 C ATOM 535 CG PRO A 37 3.072 -4.548 8.544 1.00 0.00 C ATOM 536 CD PRO A 37 3.599 -4.749 7.127 1.00 0.00 C ATOM 0 HA PRO A 37 4.691 -2.035 8.338 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.931 -4.785 9.642 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.961 -3.427 10.178 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.727 -5.486 8.980 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.229 -3.858 8.564 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.047 -5.734 6.997 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.807 -4.658 6.384 1.00 0.00 H new ATOM 544 N LYS A 38 7.026 -1.913 8.774 1.00 0.00 N ATOM 545 CA LYS A 38 8.465 -1.846 9.015 1.00 0.00 C ATOM 546 C LYS A 38 8.769 -2.486 10.361 1.00 0.00 C ATOM 547 O LYS A 38 9.670 -3.305 10.534 1.00 0.00 O ATOM 548 CB LYS A 38 8.903 -0.381 8.998 1.00 0.00 C ATOM 549 CG LYS A 38 10.422 -0.245 9.088 1.00 0.00 C ATOM 550 CD LYS A 38 10.819 1.226 8.970 1.00 0.00 C ATOM 551 CE LYS A 38 12.326 1.415 9.140 1.00 0.00 C ATOM 552 NZ LYS A 38 13.056 0.770 8.038 1.00 0.00 N ATOM 553 OXT LYS A 38 7.923 -2.040 11.342 1.00 0.00 O ATOM 0 H LYS A 38 6.528 -1.024 8.816 1.00 0.00 H new ATOM 0 HA LYS A 38 9.011 -2.384 8.240 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.549 0.094 8.083 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.440 0.147 9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.777 -0.652 10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.896 -0.824 8.295 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.510 1.610 7.998 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.291 1.808 9.725 1.00 0.00 H new ATOM 0 HE2 LYS A 38 12.564 2.478 9.168 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.646 0.992 10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 14.060 1.035 8.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.967 -0.263 8.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.658 1.081 7.129 1.00 0.00 H new TER 567 LYS A 38