USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 39 HIS : no HD1:sc= 1 K(o=1,f=-5.1!) USER MOD Set 1.2: A 52 SER OG : rot 163:sc= 0.00265 USER MOD Single : A 7 THR OG1 : rot 100:sc= -0.129 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 143:sc= -1.84 (180deg=-3.53!) USER MOD Single : A 13 ASN : amide:sc= -0.524 K(o=-0.52,f=0.018) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.102 (180deg=-0.434) USER MOD Single : A 23 GLN : amide:sc= -0.551 K(o=-0.55,f=-2.1!) USER MOD Single : A 28 SER OG : rot -86:sc= 1.19 USER MOD Single : A 29 SER OG : rot -10:sc= 1.17 USER MOD Single : A 31 LYS NZ :NH3+ -155:sc= -0.627 (180deg=-1.78!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.25 K(o=-0.25,f=-0.91) USER MOD Single : A 35 CYS SG : rot 160:sc= -1.12 USER MOD Single : A 37 THR OG1 : rot -102:sc= 0.0253 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.248 1.475 -6.844 1.00 0.00 N ATOM 83 CA THR A 7 2.438 0.978 -5.507 1.00 0.00 C ATOM 84 C THR A 7 1.221 1.295 -4.641 1.00 0.00 C ATOM 85 O THR A 7 0.541 2.308 -4.847 1.00 0.00 O ATOM 86 CB THR A 7 3.711 1.586 -4.872 1.00 0.00 C ATOM 87 OG1 THR A 7 3.790 1.241 -3.482 1.00 0.00 O ATOM 88 CG2 THR A 7 3.726 3.097 -5.030 1.00 0.00 C ATOM 0 HA THR A 7 2.559 -0.104 -5.562 1.00 0.00 H new ATOM 0 HB THR A 7 4.576 1.174 -5.391 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.410 0.491 -3.366 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.631 3.501 -4.576 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.707 3.352 -6.090 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.851 3.523 -4.538 1.00 0.00 H new ATOM 96 N SER A 8 0.968 0.442 -3.667 1.00 0.00 N ATOM 97 CA SER A 8 -0.185 0.575 -2.798 1.00 0.00 C ATOM 98 C SER A 8 -0.095 1.826 -1.914 1.00 0.00 C ATOM 99 O SER A 8 -1.110 2.335 -1.458 1.00 0.00 O ATOM 100 CB SER A 8 -0.306 -0.668 -1.916 1.00 0.00 C ATOM 101 OG SER A 8 -0.185 -1.852 -2.688 1.00 0.00 O ATOM 0 H SER A 8 1.557 -0.364 -3.456 1.00 0.00 H new ATOM 0 HA SER A 8 -1.068 0.677 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.467 -0.650 -1.148 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.267 -0.661 -1.402 1.00 0.00 H new ATOM 0 HG SER A 8 -0.264 -2.634 -2.102 1.00 0.00 H new ATOM 107 N CYS A 9 1.109 2.330 -1.696 1.00 0.00 N ATOM 108 CA CYS A 9 1.292 3.447 -0.781 1.00 0.00 C ATOM 109 C CYS A 9 1.562 4.776 -1.466 1.00 0.00 C ATOM 110 O CYS A 9 1.993 5.722 -0.821 1.00 0.00 O ATOM 111 CB CYS A 9 2.380 3.135 0.225 1.00 0.00 C ATOM 112 SG CYS A 9 1.867 1.932 1.482 1.00 0.00 S ATOM 0 H CYS A 9 1.965 1.989 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 9 0.339 3.569 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.253 2.750 -0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.686 4.058 0.718 1.00 0.00 H new ATOM 117 N ALA A 10 1.288 4.864 -2.750 1.00 0.00 N ATOM 118 CA ALA A 10 1.474 6.125 -3.475 1.00 0.00 C ATOM 119 C ALA A 10 0.564 7.222 -2.899 1.00 0.00 C ATOM 120 O ALA A 10 0.937 8.393 -2.828 1.00 0.00 O ATOM 121 CB ALA A 10 1.201 5.927 -4.955 1.00 0.00 C ATOM 0 H ALA A 10 0.939 4.092 -3.318 1.00 0.00 H new ATOM 0 HA ALA A 10 2.509 6.444 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.343 6.871 -5.481 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.889 5.182 -5.355 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.175 5.585 -5.093 1.00 0.00 H new ATOM 127 N ARG A 11 -0.605 6.817 -2.436 1.00 0.00 N ATOM 128 CA ARG A 11 -1.572 7.748 -1.873 1.00 0.00 C ATOM 129 C ARG A 11 -1.074 8.386 -0.574 1.00 0.00 C ATOM 130 O ARG A 11 -1.706 9.293 -0.053 1.00 0.00 O ATOM 131 CB ARG A 11 -2.987 7.137 -1.705 1.00 0.00 C ATOM 132 CG ARG A 11 -3.058 5.784 -1.013 1.00 0.00 C ATOM 133 CD ARG A 11 -2.875 4.622 -1.979 1.00 0.00 C ATOM 134 NE ARG A 11 -3.692 4.764 -3.178 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.478 4.104 -4.312 1.00 0.00 C ATOM 136 NH1 ARG A 11 -2.520 3.179 -4.375 1.00 0.00 N ATOM 137 NH2 ARG A 11 -4.235 4.349 -5.374 1.00 0.00 N ATOM 0 H ARG A 11 -0.911 5.844 -2.438 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.672 8.545 -2.610 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.600 7.842 -1.143 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.438 7.040 -2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.290 5.734 -0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.021 5.687 -0.512 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.825 4.551 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.132 3.690 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.479 5.412 -3.145 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.951 2.977 -3.553 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.356 2.673 -5.245 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.980 5.043 -5.320 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.072 3.843 -6.244 1.00 0.00 H new ATOM 151 N MET A 12 0.057 7.891 -0.040 1.00 0.00 N ATOM 152 CA MET A 12 0.648 8.462 1.180 1.00 0.00 C ATOM 153 C MET A 12 0.903 9.963 1.026 1.00 0.00 C ATOM 154 O MET A 12 1.033 10.673 2.021 1.00 0.00 O ATOM 155 CB MET A 12 1.977 7.785 1.543 1.00 0.00 C ATOM 156 CG MET A 12 3.135 8.185 0.632 1.00 0.00 C ATOM 157 SD MET A 12 4.758 7.973 1.406 1.00 0.00 S ATOM 158 CE MET A 12 4.789 6.210 1.664 1.00 0.00 C ATOM 0 H MET A 12 0.575 7.104 -0.431 1.00 0.00 H new ATOM 0 HA MET A 12 -0.076 8.288 1.976 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.233 8.034 2.573 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.848 6.704 1.499 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.094 7.589 -0.280 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.014 9.227 0.337 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.798 5.835 1.493 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.487 5.987 2.687 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.101 5.728 0.969 1.00 0.00 H new ATOM 168 N ASN A 13 0.970 10.452 -0.219 1.00 0.00 N ATOM 169 CA ASN A 13 1.229 11.869 -0.442 1.00 0.00 C ATOM 170 C ASN A 13 -0.024 12.553 -0.962 1.00 0.00 C ATOM 171 O ASN A 13 0.042 13.581 -1.628 1.00 0.00 O ATOM 172 CB ASN A 13 2.421 12.103 -1.402 1.00 0.00 C ATOM 173 CG ASN A 13 2.240 11.490 -2.784 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.607 12.076 -3.665 1.00 0.00 O ATOM 175 ND2 ASN A 13 2.840 10.336 -2.999 1.00 0.00 N ATOM 0 H ASN A 13 0.851 9.897 -1.066 1.00 0.00 H new ATOM 0 HA ASN A 13 1.504 12.308 0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.580 13.176 -1.511 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.323 11.691 -0.950 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.789 9.899 -3.919 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.355 9.881 -2.245 1.00 0.00 H new ATOM 182 N ASP A 14 -1.173 11.994 -0.616 1.00 0.00 N ATOM 183 CA ASP A 14 -2.452 12.538 -1.051 1.00 0.00 C ATOM 184 C ASP A 14 -3.170 13.162 0.143 1.00 0.00 C ATOM 185 O ASP A 14 -4.394 13.301 0.156 1.00 0.00 O ATOM 186 CB ASP A 14 -3.323 11.436 -1.681 1.00 0.00 C ATOM 187 CG ASP A 14 -4.485 11.996 -2.481 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.263 12.904 -3.304 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.629 11.521 -2.294 1.00 0.00 O ATOM 0 H ASP A 14 -1.247 11.160 -0.033 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.274 13.304 -1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.705 10.816 -2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.708 10.788 -0.894 1.00 0.00 H new ATOM 194 N GLY A 15 -2.393 13.533 1.149 1.00 0.00 N ATOM 195 CA GLY A 15 -2.950 14.138 2.334 1.00 0.00 C ATOM 196 C GLY A 15 -3.216 13.125 3.423 1.00 0.00 C ATOM 197 O GLY A 15 -2.942 11.931 3.247 1.00 0.00 O ATOM 0 H GLY A 15 -1.379 13.423 1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.264 14.899 2.708 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.880 14.645 2.078 1.00 0.00 H new ATOM 201 N ALA A 16 -3.740 13.596 4.550 1.00 0.00 N ATOM 202 CA ALA A 16 -4.069 12.732 5.682 1.00 0.00 C ATOM 203 C ALA A 16 -5.010 11.603 5.270 1.00 0.00 C ATOM 204 O ALA A 16 -4.873 10.471 5.737 1.00 0.00 O ATOM 205 CB ALA A 16 -4.680 13.551 6.807 1.00 0.00 C ATOM 0 H ALA A 16 -3.948 14.582 4.706 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.144 12.277 6.037 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.921 12.896 7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.968 14.310 7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.590 14.035 6.452 1.00 0.00 H new ATOM 211 N LEU A 17 -5.956 11.911 4.387 1.00 0.00 N ATOM 212 CA LEU A 17 -6.892 10.908 3.894 1.00 0.00 C ATOM 213 C LEU A 17 -6.110 9.849 3.129 1.00 0.00 C ATOM 214 O LEU A 17 -6.321 8.647 3.303 1.00 0.00 O ATOM 215 CB LEU A 17 -7.941 11.561 2.973 1.00 0.00 C ATOM 216 CG LEU A 17 -9.335 10.904 2.930 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.276 9.498 2.359 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.967 10.896 4.312 1.00 0.00 C ATOM 0 H LEU A 17 -6.094 12.845 4.000 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.415 10.450 4.733 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.064 12.599 3.281 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.541 11.575 1.959 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.959 11.502 2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.278 9.069 2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -8.883 9.534 1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.625 8.881 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.950 10.428 4.260 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.334 10.334 4.998 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.071 11.920 4.670 1.00 0.00 H new ATOM 230 N GLY A 18 -5.185 10.318 2.298 1.00 0.00 N ATOM 231 CA GLY A 18 -4.339 9.434 1.528 1.00 0.00 C ATOM 232 C GLY A 18 -3.539 8.507 2.406 1.00 0.00 C ATOM 233 O GLY A 18 -3.349 7.347 2.064 1.00 0.00 O ATOM 0 H GLY A 18 -5.007 11.311 2.145 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.954 8.846 0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.661 10.026 0.914 1.00 0.00 H new ATOM 237 N ALA A 19 -3.061 9.023 3.538 1.00 0.00 N ATOM 238 CA ALA A 19 -2.289 8.234 4.492 1.00 0.00 C ATOM 239 C ALA A 19 -3.058 6.999 4.952 1.00 0.00 C ATOM 240 O ALA A 19 -2.492 5.904 5.044 1.00 0.00 O ATOM 241 CB ALA A 19 -1.887 9.087 5.684 1.00 0.00 C ATOM 0 H ALA A 19 -3.198 9.995 3.817 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.387 7.891 3.985 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.312 8.483 6.386 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.279 9.925 5.343 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.781 9.465 6.179 1.00 0.00 H new ATOM 247 N LYS A 20 -4.349 7.174 5.237 1.00 0.00 N ATOM 248 CA LYS A 20 -5.178 6.056 5.667 1.00 0.00 C ATOM 249 C LYS A 20 -5.409 5.085 4.534 1.00 0.00 C ATOM 250 O LYS A 20 -5.356 3.874 4.732 1.00 0.00 O ATOM 251 CB LYS A 20 -6.519 6.517 6.243 1.00 0.00 C ATOM 252 CG LYS A 20 -6.523 6.665 7.761 1.00 0.00 C ATOM 253 CD LYS A 20 -5.796 7.914 8.218 1.00 0.00 C ATOM 254 CE LYS A 20 -6.579 9.168 7.870 1.00 0.00 C ATOM 255 NZ LYS A 20 -7.915 9.196 8.528 1.00 0.00 N ATOM 0 H LYS A 20 -4.835 8.069 5.178 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.631 5.550 6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.786 7.474 5.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.291 5.803 5.956 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.552 6.695 8.118 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.055 5.789 8.211 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.636 7.870 9.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.812 7.956 7.751 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.008 10.046 8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.707 9.227 6.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.269 10.173 8.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.578 8.600 7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.831 8.834 9.499 1.00 0.00 H new ATOM 269 N VAL A 21 -5.661 5.608 3.343 1.00 0.00 N ATOM 270 CA VAL A 21 -5.861 4.760 2.182 1.00 0.00 C ATOM 271 C VAL A 21 -4.592 3.956 1.910 1.00 0.00 C ATOM 272 O VAL A 21 -4.642 2.755 1.643 1.00 0.00 O ATOM 273 CB VAL A 21 -6.227 5.588 0.925 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.530 4.672 -0.251 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.410 6.507 1.205 1.00 0.00 C ATOM 0 H VAL A 21 -5.731 6.609 3.158 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.692 4.088 2.397 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.368 6.208 0.667 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.785 5.273 -1.124 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.654 4.063 -0.473 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.369 4.023 0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.648 7.078 0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.274 5.909 1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.155 7.192 2.014 1.00 0.00 H new ATOM 285 N ALA A 22 -3.461 4.638 1.996 1.00 0.00 N ATOM 286 CA ALA A 22 -2.156 4.031 1.794 1.00 0.00 C ATOM 287 C ALA A 22 -1.919 2.887 2.765 1.00 0.00 C ATOM 288 O ALA A 22 -1.640 1.764 2.352 1.00 0.00 O ATOM 289 CB ALA A 22 -1.058 5.078 1.943 1.00 0.00 C ATOM 0 H ALA A 22 -3.423 5.635 2.209 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.131 3.625 0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.086 4.610 1.789 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.203 5.865 1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.099 5.509 2.943 1.00 0.00 H new ATOM 295 N GLN A 23 -2.046 3.177 4.056 1.00 0.00 N ATOM 296 CA GLN A 23 -1.805 2.176 5.082 1.00 0.00 C ATOM 297 C GLN A 23 -2.772 1.005 4.932 1.00 0.00 C ATOM 298 O GLN A 23 -2.374 -0.141 5.033 1.00 0.00 O ATOM 299 CB GLN A 23 -1.892 2.785 6.490 1.00 0.00 C ATOM 300 CG GLN A 23 -3.298 3.084 6.954 1.00 0.00 C ATOM 301 CD GLN A 23 -3.342 3.825 8.272 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.301 5.059 8.306 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.444 3.092 9.360 1.00 0.00 N ATOM 0 H GLN A 23 -2.314 4.094 4.413 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.791 1.800 4.949 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.426 2.100 7.198 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.312 3.707 6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.807 3.676 6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.849 2.149 7.051 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.475 2.075 9.289 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.492 3.541 10.275 1.00 0.00 H new ATOM 312 N ALA A 24 -4.034 1.306 4.641 1.00 0.00 N ATOM 313 CA ALA A 24 -5.054 0.276 4.487 1.00 0.00 C ATOM 314 C ALA A 24 -4.730 -0.625 3.311 1.00 0.00 C ATOM 315 O ALA A 24 -4.754 -1.855 3.429 1.00 0.00 O ATOM 316 CB ALA A 24 -6.423 0.913 4.297 1.00 0.00 C ATOM 0 H ALA A 24 -4.375 2.258 4.507 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.070 -0.330 5.393 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.175 0.132 4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.664 1.525 5.167 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.412 1.539 3.405 1.00 0.00 H new ATOM 322 N ALA A 25 -4.419 -0.006 2.182 1.00 0.00 N ATOM 323 CA ALA A 25 -4.059 -0.733 0.977 1.00 0.00 C ATOM 324 C ALA A 25 -2.809 -1.564 1.203 1.00 0.00 C ATOM 325 O ALA A 25 -2.698 -2.684 0.707 1.00 0.00 O ATOM 326 CB ALA A 25 -3.848 0.233 -0.180 1.00 0.00 C ATOM 0 H ALA A 25 -4.409 1.009 2.077 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.878 -1.407 0.727 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.579 -0.326 -1.076 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.768 0.789 -0.362 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.046 0.929 0.068 1.00 0.00 H new ATOM 332 N CYS A 26 -1.883 -1.019 1.972 1.00 0.00 N ATOM 333 CA CYS A 26 -0.630 -1.687 2.253 1.00 0.00 C ATOM 334 C CYS A 26 -0.848 -2.886 3.162 1.00 0.00 C ATOM 335 O CYS A 26 -0.465 -4.010 2.829 1.00 0.00 O ATOM 336 CB CYS A 26 0.357 -0.716 2.900 1.00 0.00 C ATOM 337 SG CYS A 26 2.040 -1.372 3.048 1.00 0.00 S ATOM 0 H CYS A 26 -1.980 -0.106 2.416 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.215 -2.039 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.386 0.202 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.007 -0.450 3.892 1.00 0.00 H new ATOM 342 N ILE A 27 -1.506 -2.654 4.293 1.00 0.00 N ATOM 343 CA ILE A 27 -1.744 -3.703 5.267 1.00 0.00 C ATOM 344 C ILE A 27 -2.490 -4.862 4.636 1.00 0.00 C ATOM 345 O ILE A 27 -2.078 -6.012 4.774 1.00 0.00 O ATOM 346 CB ILE A 27 -2.535 -3.176 6.493 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.778 -2.024 7.167 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.790 -4.299 7.487 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.558 -1.336 8.263 1.00 0.00 C ATOM 0 H ILE A 27 -1.884 -1.743 4.555 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.770 -4.049 5.612 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.497 -2.799 6.145 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.847 -2.409 7.584 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.508 -1.288 6.410 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.346 -3.910 8.340 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.369 -5.087 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.838 -4.705 7.829 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.956 -0.534 8.690 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.476 -0.919 7.849 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.805 -2.058 9.042 1.00 0.00 H new ATOM 361 N SER A 28 -3.556 -4.559 3.909 1.00 0.00 N ATOM 362 CA SER A 28 -4.346 -5.588 3.256 1.00 0.00 C ATOM 363 C SER A 28 -3.494 -6.429 2.302 1.00 0.00 C ATOM 364 O SER A 28 -3.511 -7.662 2.369 1.00 0.00 O ATOM 365 CB SER A 28 -5.536 -4.966 2.518 1.00 0.00 C ATOM 366 OG SER A 28 -5.127 -3.889 1.689 1.00 0.00 O ATOM 0 H SER A 28 -3.892 -3.608 3.758 1.00 0.00 H new ATOM 0 HA SER A 28 -4.728 -6.255 4.029 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.028 -5.727 1.912 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.270 -4.611 3.242 1.00 0.00 H new ATOM 0 HG SER A 28 -5.106 -3.062 2.214 1.00 0.00 H new ATOM 372 N SER A 29 -2.730 -5.762 1.439 1.00 0.00 N ATOM 373 CA SER A 29 -1.897 -6.458 0.472 1.00 0.00 C ATOM 374 C SER A 29 -0.848 -7.331 1.159 1.00 0.00 C ATOM 375 O SER A 29 -0.484 -8.400 0.652 1.00 0.00 O ATOM 376 CB SER A 29 -1.241 -5.470 -0.501 1.00 0.00 C ATOM 377 OG SER A 29 -0.452 -4.498 0.164 1.00 0.00 O ATOM 0 H SER A 29 -2.673 -4.745 1.393 1.00 0.00 H new ATOM 0 HA SER A 29 -2.545 -7.119 -0.104 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.617 -6.019 -1.206 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.015 -4.969 -1.083 1.00 0.00 H new ATOM 0 HG SER A 29 -0.609 -4.554 1.130 1.00 0.00 H new ATOM 383 N CYS A 30 -0.371 -6.883 2.312 1.00 0.00 N ATOM 384 CA CYS A 30 0.614 -7.615 3.059 1.00 0.00 C ATOM 385 C CYS A 30 0.028 -8.896 3.617 1.00 0.00 C ATOM 386 O CYS A 30 0.631 -9.959 3.522 1.00 0.00 O ATOM 387 CB CYS A 30 1.187 -6.736 4.149 1.00 0.00 C ATOM 388 SG CYS A 30 2.224 -5.402 3.495 1.00 0.00 S ATOM 0 H CYS A 30 -0.661 -6.006 2.745 1.00 0.00 H new ATOM 0 HA CYS A 30 1.427 -7.902 2.392 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.371 -6.306 4.730 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.776 -7.348 4.832 1.00 0.00 H new ATOM 393 N LYS A 31 -1.155 -8.791 4.187 1.00 0.00 N ATOM 394 CA LYS A 31 -1.856 -9.945 4.732 1.00 0.00 C ATOM 395 C LYS A 31 -2.038 -11.024 3.663 1.00 0.00 C ATOM 396 O LYS A 31 -1.840 -12.208 3.924 1.00 0.00 O ATOM 397 CB LYS A 31 -3.214 -9.503 5.261 1.00 0.00 C ATOM 398 CG LYS A 31 -3.131 -8.331 6.228 1.00 0.00 C ATOM 399 CD LYS A 31 -4.473 -7.639 6.392 1.00 0.00 C ATOM 400 CE LYS A 31 -5.359 -8.302 7.446 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.668 -9.722 7.133 1.00 0.00 N ATOM 0 H LYS A 31 -1.659 -7.910 4.287 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.264 -10.367 5.544 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.851 -9.227 4.421 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.693 -10.345 5.761 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.783 -8.685 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.394 -7.614 5.867 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.308 -6.597 6.667 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.995 -7.637 5.435 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.863 -8.249 8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.291 -7.743 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.559 -9.994 7.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.763 -9.838 6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.898 -10.329 7.480 1.00 0.00 H new ATOM 415 N PHE A 32 -2.401 -10.599 2.457 1.00 0.00 N ATOM 416 CA PHE A 32 -2.597 -11.510 1.338 1.00 0.00 C ATOM 417 C PHE A 32 -1.319 -12.273 0.960 1.00 0.00 C ATOM 418 O PHE A 32 -1.386 -13.397 0.461 1.00 0.00 O ATOM 419 CB PHE A 32 -3.139 -10.749 0.132 1.00 0.00 C ATOM 420 CG PHE A 32 -4.622 -10.505 0.198 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.514 -11.556 0.050 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.124 -9.235 0.416 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.877 -11.342 0.117 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.485 -9.013 0.486 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.364 -10.068 0.334 1.00 0.00 C ATOM 0 H PHE A 32 -2.566 -9.618 2.230 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.324 -12.256 1.657 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.624 -9.792 0.054 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.910 -11.309 -0.775 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.139 -12.554 -0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.442 -8.406 0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.561 -12.170 -0.000 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.862 -8.016 0.659 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.429 -9.897 0.385 1.00 0.00 H new ATOM 435 N GLN A 33 -0.164 -11.667 1.189 1.00 0.00 N ATOM 436 CA GLN A 33 1.107 -12.317 0.867 1.00 0.00 C ATOM 437 C GLN A 33 1.735 -12.956 2.099 1.00 0.00 C ATOM 438 O GLN A 33 2.932 -13.259 2.115 1.00 0.00 O ATOM 439 CB GLN A 33 2.073 -11.336 0.202 1.00 0.00 C ATOM 440 CG GLN A 33 2.367 -10.099 1.016 1.00 0.00 C ATOM 441 CD GLN A 33 3.257 -9.126 0.282 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.483 -9.195 0.374 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.648 -8.216 -0.447 1.00 0.00 N ATOM 0 H GLN A 33 -0.075 -10.735 1.593 1.00 0.00 H new ATOM 0 HA GLN A 33 0.897 -13.115 0.155 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.011 -11.852 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.659 -11.033 -0.760 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.430 -9.606 1.275 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.844 -10.388 1.952 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.629 -8.198 -0.493 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.195 -7.529 -0.966 1.00 0.00 H new ATOM 452 N ASN A 34 0.914 -13.147 3.129 1.00 0.00 N ATOM 453 CA ASN A 34 1.331 -13.813 4.363 1.00 0.00 C ATOM 454 C ASN A 34 2.301 -12.943 5.151 1.00 0.00 C ATOM 455 O ASN A 34 3.385 -13.383 5.561 1.00 0.00 O ATOM 456 CB ASN A 34 1.946 -15.193 4.071 1.00 0.00 C ATOM 457 CG ASN A 34 2.211 -16.006 5.328 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.493 -15.894 6.322 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.245 -16.823 5.291 1.00 0.00 N ATOM 0 H ASN A 34 -0.060 -12.845 3.133 1.00 0.00 H new ATOM 0 HA ASN A 34 0.441 -13.967 4.974 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.275 -15.752 3.418 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.882 -15.060 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.475 -17.392 6.106 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.815 -16.886 4.447 1.00 0.00 H new ATOM 466 N CYS A 35 1.926 -11.703 5.335 1.00 0.00 N ATOM 467 CA CYS A 35 2.698 -10.788 6.125 1.00 0.00 C ATOM 468 C CYS A 35 1.851 -10.267 7.272 1.00 0.00 C ATOM 469 O CYS A 35 0.678 -9.922 7.084 1.00 0.00 O ATOM 470 CB CYS A 35 3.224 -9.647 5.263 1.00 0.00 C ATOM 471 SG CYS A 35 4.467 -10.162 4.026 1.00 0.00 S ATOM 0 H CYS A 35 1.076 -11.302 4.940 1.00 0.00 H new ATOM 0 HA CYS A 35 3.561 -11.310 6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.386 -9.179 4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.664 -8.889 5.911 1.00 0.00 H new ATOM 0 HG CYS A 35 4.541 -9.266 3.087 1.00 0.00 H new ATOM 476 N GLY A 36 2.444 -10.245 8.457 1.00 0.00 N ATOM 477 CA GLY A 36 1.742 -9.824 9.665 1.00 0.00 C ATOM 478 C GLY A 36 1.105 -8.468 9.534 1.00 0.00 C ATOM 479 O GLY A 36 -0.028 -8.253 9.982 1.00 0.00 O ATOM 0 H GLY A 36 3.416 -10.515 8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.973 -10.558 9.906 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.443 -9.811 10.500 1.00 0.00 H new ATOM 483 N THR A 37 1.817 -7.557 8.925 1.00 0.00 N ATOM 484 CA THR A 37 1.306 -6.233 8.730 1.00 0.00 C ATOM 485 C THR A 37 2.022 -5.535 7.582 1.00 0.00 C ATOM 486 O THR A 37 2.908 -6.111 6.941 1.00 0.00 O ATOM 487 CB THR A 37 1.413 -5.392 10.036 1.00 0.00 C ATOM 488 OG1 THR A 37 0.714 -4.145 9.893 1.00 0.00 O ATOM 489 CG2 THR A 37 2.868 -5.123 10.396 1.00 0.00 C ATOM 0 H THR A 37 2.755 -7.712 8.556 1.00 0.00 H new ATOM 0 HA THR A 37 0.251 -6.321 8.470 1.00 0.00 H new ATOM 0 HB THR A 37 0.955 -5.969 10.839 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.359 -3.425 9.730 1.00 0.00 H new ATOM 0 HG21 THR A 37 2.913 -4.534 11.312 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.386 -6.070 10.547 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.347 -4.572 9.587 1.00 0.00 H new ATOM 497 N GLY A 38 1.638 -4.310 7.346 1.00 0.00 N ATOM 498 CA GLY A 38 2.210 -3.530 6.292 1.00 0.00 C ATOM 499 C GLY A 38 2.243 -2.076 6.651 1.00 0.00 C ATOM 500 O GLY A 38 1.380 -1.598 7.387 1.00 0.00 O ATOM 0 H GLY A 38 0.918 -3.827 7.883 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.222 -3.879 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.632 -3.669 5.378 1.00 0.00 H new ATOM 504 N HIS A 39 3.227 -1.369 6.157 1.00 0.00 N ATOM 505 CA HIS A 39 3.331 0.043 6.418 1.00 0.00 C ATOM 506 C HIS A 39 3.958 0.739 5.240 1.00 0.00 C ATOM 507 O HIS A 39 4.786 0.165 4.533 1.00 0.00 O ATOM 508 CB HIS A 39 4.112 0.339 7.728 1.00 0.00 C ATOM 509 CG HIS A 39 5.613 0.171 7.656 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.274 -0.950 8.115 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.579 1.020 7.219 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.575 -0.780 7.967 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.786 0.402 7.427 1.00 0.00 N ATOM 0 H HIS A 39 3.969 -1.750 5.570 1.00 0.00 H new ATOM 0 HA HIS A 39 2.323 0.433 6.562 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.895 1.362 8.034 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.730 -0.316 8.511 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.426 1.998 6.788 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.339 -1.492 8.243 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.699 0.795 7.200 1.00 0.00 H new ATOM 522 N CYS A 40 3.572 1.957 5.025 1.00 0.00 N ATOM 523 CA CYS A 40 4.087 2.703 3.914 1.00 0.00 C ATOM 524 C CYS A 40 5.416 3.319 4.257 1.00 0.00 C ATOM 525 O CYS A 40 5.536 4.074 5.222 1.00 0.00 O ATOM 526 CB CYS A 40 3.099 3.761 3.503 1.00 0.00 C ATOM 527 SG CYS A 40 1.471 3.087 3.098 1.00 0.00 S ATOM 0 H CYS A 40 2.900 2.460 5.605 1.00 0.00 H new ATOM 0 HA CYS A 40 4.239 2.023 3.076 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.995 4.487 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.489 4.299 2.639 1.00 0.00 H new ATOM 532 N GLU A 41 6.412 2.989 3.475 1.00 0.00 N ATOM 533 CA GLU A 41 7.743 3.467 3.704 1.00 0.00 C ATOM 534 C GLU A 41 8.300 4.047 2.412 1.00 0.00 C ATOM 535 O GLU A 41 8.129 3.463 1.340 1.00 0.00 O ATOM 536 CB GLU A 41 8.601 2.302 4.186 1.00 0.00 C ATOM 537 CG GLU A 41 9.939 2.680 4.777 1.00 0.00 C ATOM 538 CD GLU A 41 10.671 1.467 5.309 1.00 0.00 C ATOM 539 OE1 GLU A 41 10.307 0.982 6.405 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.595 0.974 4.630 1.00 0.00 O ATOM 0 H GLU A 41 6.318 2.380 2.662 1.00 0.00 H new ATOM 0 HA GLU A 41 7.743 4.251 4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.038 1.744 4.934 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.772 1.628 3.347 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.548 3.170 4.018 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.792 3.400 5.582 1.00 0.00 H new ATOM 547 N ARG A 42 8.942 5.186 2.500 1.00 0.00 N ATOM 548 CA ARG A 42 9.497 5.813 1.322 1.00 0.00 C ATOM 549 C ARG A 42 10.917 5.379 1.102 1.00 0.00 C ATOM 550 O ARG A 42 11.766 5.508 1.981 1.00 0.00 O ATOM 551 CB ARG A 42 9.408 7.332 1.388 1.00 0.00 C ATOM 552 CG ARG A 42 8.233 7.894 0.614 1.00 0.00 C ATOM 553 CD ARG A 42 8.269 9.406 0.556 1.00 0.00 C ATOM 554 NE ARG A 42 9.513 9.914 -0.018 1.00 0.00 N ATOM 555 CZ ARG A 42 9.644 11.128 -0.562 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.582 11.921 -0.690 1.00 0.00 N ATOM 557 NH2 ARG A 42 10.834 11.543 -0.979 1.00 0.00 N ATOM 0 H ARG A 42 9.094 5.697 3.370 1.00 0.00 H new ATOM 0 HA ARG A 42 8.897 5.486 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.329 7.640 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.331 7.761 0.998 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.239 7.491 -0.399 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.302 7.570 1.080 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.427 9.764 -0.036 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.146 9.808 1.562 1.00 0.00 H new ATOM 0 HE ARG A 42 10.331 9.305 -0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.666 11.602 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.684 12.847 -1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.648 10.936 -0.884 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.934 12.469 -1.394 1.00 0.00 H new ATOM 571 N ARG A 43 11.167 4.852 -0.069 1.00 0.00 N ATOM 572 CA ARG A 43 12.486 4.374 -0.423 1.00 0.00 C ATOM 573 C ARG A 43 12.928 4.993 -1.730 1.00 0.00 C ATOM 574 O ARG A 43 12.301 4.783 -2.770 1.00 0.00 O ATOM 575 CB ARG A 43 12.496 2.850 -0.501 1.00 0.00 C ATOM 576 CG ARG A 43 12.168 2.187 0.828 1.00 0.00 C ATOM 577 CD ARG A 43 12.300 0.686 0.753 1.00 0.00 C ATOM 578 NE ARG A 43 12.063 0.050 2.054 1.00 0.00 N ATOM 579 CZ ARG A 43 12.125 -1.263 2.275 1.00 0.00 C ATOM 580 NH1 ARG A 43 12.411 -2.093 1.280 1.00 0.00 N ATOM 581 NH2 ARG A 43 11.900 -1.739 3.496 1.00 0.00 N ATOM 0 H ARG A 43 10.468 4.741 -0.804 1.00 0.00 H new ATOM 0 HA ARG A 43 13.193 4.673 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.775 2.525 -1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.478 2.515 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.834 2.572 1.600 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.152 2.448 1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.591 0.295 0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.298 0.427 0.398 1.00 0.00 H new ATOM 0 HE ARG A 43 11.835 0.654 2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.584 -1.727 0.344 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.458 -3.097 1.451 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.681 -1.100 4.260 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.947 -2.743 3.668 1.00 0.00 H new ATOM 595 N GLY A 44 14.006 5.761 -1.673 1.00 0.00 N ATOM 596 CA GLY A 44 14.488 6.471 -2.844 1.00 0.00 C ATOM 597 C GLY A 44 13.440 7.408 -3.419 1.00 0.00 C ATOM 598 O GLY A 44 13.262 7.483 -4.638 1.00 0.00 O ATOM 0 H GLY A 44 14.561 5.907 -0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.378 7.042 -2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.786 5.751 -3.606 1.00 0.00 H new ATOM 602 N GLY A 45 12.746 8.126 -2.541 1.00 0.00 N ATOM 603 CA GLY A 45 11.686 9.027 -2.971 1.00 0.00 C ATOM 604 C GLY A 45 10.428 8.311 -3.402 1.00 0.00 C ATOM 605 O GLY A 45 9.423 8.945 -3.709 1.00 0.00 O ATOM 0 H GLY A 45 12.899 8.101 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.446 9.709 -2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.050 9.636 -3.798 1.00 0.00 H new ATOM 609 N ARG A 46 10.481 7.002 -3.436 1.00 0.00 N ATOM 610 CA ARG A 46 9.348 6.210 -3.851 1.00 0.00 C ATOM 611 C ARG A 46 8.518 5.758 -2.666 1.00 0.00 C ATOM 612 O ARG A 46 9.002 5.015 -1.807 1.00 0.00 O ATOM 613 CB ARG A 46 9.819 5.005 -4.632 1.00 0.00 C ATOM 614 CG ARG A 46 10.601 5.360 -5.877 1.00 0.00 C ATOM 615 CD ARG A 46 9.781 6.233 -6.807 1.00 0.00 C ATOM 616 NE ARG A 46 10.410 6.392 -8.113 1.00 0.00 N ATOM 617 CZ ARG A 46 11.430 7.210 -8.377 1.00 0.00 C ATOM 618 NH1 ARG A 46 12.000 7.920 -7.407 1.00 0.00 N ATOM 619 NH2 ARG A 46 11.892 7.305 -9.610 1.00 0.00 N ATOM 0 H ARG A 46 11.305 6.458 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 46 8.719 6.836 -4.484 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.441 4.384 -3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.954 4.405 -4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.517 5.881 -5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.897 4.449 -6.396 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.791 5.795 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.640 7.213 -6.352 1.00 0.00 H new ATOM 0 HE ARG A 46 10.042 5.835 -8.884 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.658 7.842 -6.449 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.779 8.542 -7.621 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.469 6.754 -10.357 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.672 7.929 -9.816 1.00 0.00 H new ATOM 633 N PRO A 47 7.265 6.198 -2.591 1.00 0.00 N ATOM 634 CA PRO A 47 6.351 5.774 -1.544 1.00 0.00 C ATOM 635 C PRO A 47 5.934 4.328 -1.750 1.00 0.00 C ATOM 636 O PRO A 47 5.040 4.038 -2.528 1.00 0.00 O ATOM 637 CB PRO A 47 5.160 6.705 -1.714 1.00 0.00 C ATOM 638 CG PRO A 47 5.190 7.109 -3.144 1.00 0.00 C ATOM 639 CD PRO A 47 6.634 7.156 -3.525 1.00 0.00 C ATOM 0 HA PRO A 47 6.792 5.824 -0.548 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.226 6.201 -1.466 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.239 7.571 -1.057 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.646 6.396 -3.763 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.717 8.081 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.785 6.863 -4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.047 8.158 -3.413 1.00 0.00 H new ATOM 647 N THR A 48 6.579 3.433 -1.051 1.00 0.00 N ATOM 648 CA THR A 48 6.365 2.026 -1.267 1.00 0.00 C ATOM 649 C THR A 48 5.663 1.376 -0.078 1.00 0.00 C ATOM 650 O THR A 48 5.756 1.855 1.053 1.00 0.00 O ATOM 651 CB THR A 48 7.716 1.327 -1.513 1.00 0.00 C ATOM 652 OG1 THR A 48 8.500 2.110 -2.424 1.00 0.00 O ATOM 653 CG2 THR A 48 7.516 -0.063 -2.097 1.00 0.00 C ATOM 0 H THR A 48 7.260 3.654 -0.324 1.00 0.00 H new ATOM 0 HA THR A 48 5.723 1.915 -2.141 1.00 0.00 H new ATOM 0 HB THR A 48 8.230 1.232 -0.556 1.00 0.00 H new ATOM 0 HG1 THR A 48 9.360 1.667 -2.580 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.486 -0.532 -2.260 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.932 -0.668 -1.404 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.986 0.014 -3.046 1.00 0.00 H new ATOM 661 N CYS A 49 4.944 0.308 -0.346 1.00 0.00 N ATOM 662 CA CYS A 49 4.313 -0.463 0.692 1.00 0.00 C ATOM 663 C CYS A 49 5.247 -1.568 1.113 1.00 0.00 C ATOM 664 O CYS A 49 5.586 -2.445 0.313 1.00 0.00 O ATOM 665 CB CYS A 49 3.003 -1.068 0.191 1.00 0.00 C ATOM 666 SG CYS A 49 2.303 -2.340 1.288 1.00 0.00 S ATOM 0 H CYS A 49 4.783 -0.046 -1.289 1.00 0.00 H new ATOM 0 HA CYS A 49 4.093 0.189 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.272 -0.270 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.170 -1.505 -0.793 1.00 0.00 H new ATOM 671 N VAL A 50 5.700 -1.514 2.341 1.00 0.00 N ATOM 672 CA VAL A 50 6.600 -2.513 2.833 1.00 0.00 C ATOM 673 C VAL A 50 5.947 -3.316 3.950 1.00 0.00 C ATOM 674 O VAL A 50 5.421 -2.758 4.924 1.00 0.00 O ATOM 675 CB VAL A 50 7.950 -1.910 3.290 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.606 -1.153 2.144 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.762 -1.002 4.477 1.00 0.00 C ATOM 0 H VAL A 50 5.457 -0.787 3.014 1.00 0.00 H new ATOM 0 HA VAL A 50 6.823 -3.188 2.007 1.00 0.00 H new ATOM 0 HB VAL A 50 8.603 -2.730 3.590 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.555 -0.734 2.480 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.785 -1.835 1.313 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.949 -0.347 1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.726 -0.592 4.778 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.089 -0.188 4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.335 -1.569 5.304 1.00 0.00 H new ATOM 687 N CYS A 51 5.955 -4.607 3.790 1.00 0.00 N ATOM 688 CA CYS A 51 5.331 -5.487 4.740 1.00 0.00 C ATOM 689 C CYS A 51 6.263 -5.830 5.868 1.00 0.00 C ATOM 690 O CYS A 51 7.469 -6.006 5.668 1.00 0.00 O ATOM 691 CB CYS A 51 4.844 -6.743 4.052 1.00 0.00 C ATOM 692 SG CYS A 51 3.761 -6.404 2.639 1.00 0.00 S ATOM 0 H CYS A 51 6.393 -5.081 3.000 1.00 0.00 H new ATOM 0 HA CYS A 51 4.475 -4.965 5.167 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.704 -7.321 3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.308 -7.361 4.773 1.00 0.00 H new ATOM 697 N SER A 52 5.706 -5.921 7.049 1.00 0.00 N ATOM 698 CA SER A 52 6.460 -6.232 8.218 1.00 0.00 C ATOM 699 C SER A 52 6.024 -7.583 8.762 1.00 0.00 C ATOM 700 O SER A 52 4.836 -7.932 8.703 1.00 0.00 O ATOM 701 CB SER A 52 6.260 -5.142 9.270 1.00 0.00 C ATOM 702 OG SER A 52 6.430 -3.852 8.696 1.00 0.00 O ATOM 0 H SER A 52 4.710 -5.779 7.219 1.00 0.00 H new ATOM 0 HA SER A 52 7.519 -6.280 7.965 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.263 -5.225 9.702 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.972 -5.280 10.084 1.00 0.00 H new ATOM 0 HG SER A 52 6.042 -3.176 9.290 1.00 0.00 H new