USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -108:sc= 0.555 USER MOD Set 1.2: A 9 CYS SG : rot 135:sc= 0.751 USER MOD Set 1.3: A 43 CYS SG : rot 107:sc= 0.58 USER MOD Set 1.4: A 44 CYS SG : rot 17:sc= -0.964 USER MOD Single : A 8 SER OG : rot -63:sc= 0.301 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc=0.000925 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 20 TYR OH : rot -158:sc= 0.282 USER MOD Single : A 21 GLN : amide:sc= -0.233 X(o=-0.23,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl -165:sc= -0.0712 (180deg=-0.496) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.125 X(o=-0.13,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.360 5.950 7.681 1.00 0.00 N ATOM 92 CA CYS A 6 1.090 6.311 6.471 1.00 0.00 C ATOM 93 C CYS A 6 0.790 5.336 5.342 1.00 0.00 C ATOM 94 O CYS A 6 1.299 4.217 5.320 1.00 0.00 O ATOM 95 CB CYS A 6 2.594 6.340 6.750 1.00 0.00 C ATOM 96 SG CYS A 6 3.351 7.968 6.539 1.00 0.00 S ATOM 0 HA CYS A 6 0.764 7.304 6.163 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.770 5.998 7.770 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.090 5.632 6.086 1.00 0.00 H new ATOM 0 HG CYS A 6 4.083 7.970 5.465 1.00 0.00 H new ATOM 101 N LEU A 7 -0.047 5.774 4.411 1.00 0.00 N ATOM 102 CA LEU A 7 -0.408 4.970 3.257 1.00 0.00 C ATOM 103 C LEU A 7 -0.316 5.818 1.997 1.00 0.00 C ATOM 104 O LEU A 7 -1.201 5.785 1.144 1.00 0.00 O ATOM 105 CB LEU A 7 -1.830 4.425 3.405 1.00 0.00 C ATOM 106 CG LEU A 7 -2.108 3.535 4.625 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.920 2.652 4.973 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.501 4.391 5.816 1.00 0.00 C ATOM 0 H LEU A 7 -0.491 6.692 4.436 1.00 0.00 H new ATOM 0 HA LEU A 7 0.283 4.130 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.516 5.271 3.439 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.070 3.855 2.507 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.935 2.873 4.368 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.163 2.041 5.842 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.688 2.005 4.127 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.056 3.277 5.199 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.696 3.750 6.676 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.690 5.079 6.053 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.400 4.959 5.575 1.00 0.00 H new ATOM 120 N SER A 8 0.745 6.611 1.917 1.00 0.00 N ATOM 121 CA SER A 8 0.966 7.494 0.776 1.00 0.00 C ATOM 122 C SER A 8 2.288 8.242 0.921 1.00 0.00 C ATOM 123 O SER A 8 3.241 7.991 0.183 1.00 0.00 O ATOM 124 CB SER A 8 -0.186 8.490 0.645 1.00 0.00 C ATOM 125 OG SER A 8 -1.200 7.989 -0.207 1.00 0.00 O ATOM 0 H SER A 8 1.470 6.661 2.632 1.00 0.00 H new ATOM 0 HA SER A 8 1.010 6.882 -0.125 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.604 8.698 1.630 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.189 9.435 0.252 1.00 0.00 H new ATOM 0 HG SER A 8 -0.838 7.867 -1.110 1.00 0.00 H new ATOM 131 N CYS A 9 2.339 9.159 1.884 1.00 0.00 N ATOM 132 CA CYS A 9 3.546 9.938 2.139 1.00 0.00 C ATOM 133 C CYS A 9 3.797 10.951 1.025 1.00 0.00 C ATOM 134 O CYS A 9 4.926 11.399 0.825 1.00 0.00 O ATOM 135 CB CYS A 9 4.756 9.013 2.282 1.00 0.00 C ATOM 136 SG CYS A 9 5.634 9.184 3.853 1.00 0.00 S ATOM 0 H CYS A 9 1.557 9.380 2.501 1.00 0.00 H new ATOM 0 HA CYS A 9 3.399 10.484 3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.425 7.980 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.451 9.212 1.466 1.00 0.00 H new ATOM 0 HG CYS A 9 5.907 8.005 4.328 1.00 0.00 H new ATOM 141 N GLY A 10 2.738 11.315 0.309 1.00 0.00 N ATOM 142 CA GLY A 10 2.868 12.277 -0.770 1.00 0.00 C ATOM 143 C GLY A 10 2.234 11.795 -2.057 1.00 0.00 C ATOM 144 O GLY A 10 1.883 12.595 -2.923 1.00 0.00 O ATOM 0 H GLY A 10 1.793 10.961 0.457 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.405 13.218 -0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.924 12.482 -0.944 1.00 0.00 H new ATOM 148 N LYS A 11 2.090 10.481 -2.186 1.00 0.00 N ATOM 149 CA LYS A 11 1.503 9.896 -3.382 1.00 0.00 C ATOM 150 C LYS A 11 0.338 8.978 -3.031 1.00 0.00 C ATOM 151 O LYS A 11 0.383 8.254 -2.037 1.00 0.00 O ATOM 152 CB LYS A 11 2.563 9.123 -4.167 1.00 0.00 C ATOM 153 CG LYS A 11 2.800 9.675 -5.559 1.00 0.00 C ATOM 154 CD LYS A 11 3.191 11.136 -5.499 1.00 0.00 C ATOM 155 CE LYS A 11 3.582 11.667 -6.867 1.00 0.00 C ATOM 156 NZ LYS A 11 4.302 12.968 -6.774 1.00 0.00 N ATOM 0 H LYS A 11 2.372 9.803 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 11 1.121 10.707 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.501 9.141 -3.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.258 8.079 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.586 9.104 -6.053 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.897 9.560 -6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.359 11.720 -5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.024 11.262 -4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.215 10.937 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.688 11.790 -7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.551 13.296 -7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.689 13.672 -6.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.169 12.846 -6.213 1.00 0.00 H new ATOM 170 N PRO A 12 -0.729 8.999 -3.848 1.00 0.00 N ATOM 171 CA PRO A 12 -1.911 8.161 -3.623 1.00 0.00 C ATOM 172 C PRO A 12 -1.600 6.676 -3.772 1.00 0.00 C ATOM 173 O PRO A 12 -0.945 6.262 -4.728 1.00 0.00 O ATOM 174 CB PRO A 12 -2.889 8.612 -4.710 1.00 0.00 C ATOM 175 CG PRO A 12 -2.032 9.212 -5.772 1.00 0.00 C ATOM 176 CD PRO A 12 -0.864 9.831 -5.058 1.00 0.00 C ATOM 0 HA PRO A 12 -2.301 8.274 -2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.466 7.772 -5.096 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.604 9.338 -4.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.699 8.453 -6.480 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.583 9.960 -6.342 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.040 9.806 -5.667 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.052 10.876 -4.810 1.00 0.00 H new ATOM 184 N VAL A 13 -2.068 5.880 -2.818 1.00 0.00 N ATOM 185 CA VAL A 13 -1.832 4.444 -2.843 1.00 0.00 C ATOM 186 C VAL A 13 -3.118 3.681 -3.166 1.00 0.00 C ATOM 187 O VAL A 13 -3.078 2.588 -3.728 1.00 0.00 O ATOM 188 CB VAL A 13 -1.249 3.947 -1.499 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.080 4.825 -1.074 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.316 3.918 -0.410 1.00 0.00 C ATOM 0 H VAL A 13 -2.612 6.205 -2.019 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.103 4.250 -3.629 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.891 2.928 -1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.321 4.464 -0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.699 4.787 -1.835 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.422 5.853 -0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.875 3.564 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.715 4.922 -0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.122 3.247 -0.708 1.00 0.00 H new ATOM 200 N SER A 14 -4.253 4.271 -2.804 1.00 0.00 N ATOM 201 CA SER A 14 -5.551 3.650 -3.046 1.00 0.00 C ATOM 202 C SER A 14 -5.744 3.335 -4.526 1.00 0.00 C ATOM 203 O SER A 14 -6.240 2.267 -4.883 1.00 0.00 O ATOM 204 CB SER A 14 -6.674 4.570 -2.561 1.00 0.00 C ATOM 205 OG SER A 14 -6.389 5.088 -1.273 1.00 0.00 O ATOM 0 H SER A 14 -4.300 5.179 -2.342 1.00 0.00 H new ATOM 0 HA SER A 14 -5.585 2.713 -2.489 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.805 5.391 -3.266 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.614 4.019 -2.535 1.00 0.00 H new ATOM 0 HG SER A 14 -7.121 5.674 -0.987 1.00 0.00 H new ATOM 211 N ALA A 15 -5.361 4.275 -5.382 1.00 0.00 N ATOM 212 CA ALA A 15 -5.496 4.098 -6.822 1.00 0.00 C ATOM 213 C ALA A 15 -4.590 2.978 -7.325 1.00 0.00 C ATOM 214 O ALA A 15 -4.940 2.255 -8.258 1.00 0.00 O ATOM 215 CB ALA A 15 -5.187 5.400 -7.547 1.00 0.00 C ATOM 0 H ALA A 15 -4.954 5.168 -5.103 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.528 3.816 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.292 5.252 -8.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.881 6.173 -7.218 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.166 5.709 -7.321 1.00 0.00 H new ATOM 221 N TYR A 16 -3.427 2.841 -6.699 1.00 0.00 N ATOM 222 CA TYR A 16 -2.467 1.815 -7.079 1.00 0.00 C ATOM 223 C TYR A 16 -2.759 0.499 -6.364 1.00 0.00 C ATOM 224 O TYR A 16 -2.379 -0.574 -6.835 1.00 0.00 O ATOM 225 CB TYR A 16 -1.054 2.284 -6.748 1.00 0.00 C ATOM 226 CG TYR A 16 -0.394 3.053 -7.869 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.188 2.390 -8.944 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.359 4.441 -7.857 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.792 3.091 -9.970 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.244 5.148 -8.880 1.00 0.00 C ATOM 231 CZ TYR A 16 0.817 4.469 -9.934 1.00 0.00 C ATOM 232 OH TYR A 16 1.417 5.169 -10.954 1.00 0.00 O ATOM 0 H TYR A 16 -3.126 3.431 -5.923 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.553 1.645 -8.152 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.088 2.913 -5.858 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.440 1.417 -6.503 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.168 1.311 -8.977 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.810 4.977 -7.035 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.243 2.562 -10.797 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.266 6.227 -8.854 1.00 0.00 H new ATOM 0 HH TYR A 16 1.347 6.130 -10.776 1.00 0.00 H new ATOM 242 N PHE A 17 -3.442 0.587 -5.224 1.00 0.00 N ATOM 243 CA PHE A 17 -3.795 -0.597 -4.444 1.00 0.00 C ATOM 244 C PHE A 17 -4.323 -1.710 -5.346 1.00 0.00 C ATOM 245 O PHE A 17 -4.158 -2.894 -5.053 1.00 0.00 O ATOM 246 CB PHE A 17 -4.847 -0.245 -3.385 1.00 0.00 C ATOM 247 CG PHE A 17 -4.274 0.179 -2.056 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.952 0.588 -1.941 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.068 0.172 -0.920 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.435 0.975 -0.718 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.557 0.561 0.304 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.240 0.963 0.405 1.00 0.00 C ATOM 0 H PHE A 17 -3.762 1.467 -4.820 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.892 -0.952 -3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.477 0.558 -3.768 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.492 -1.110 -3.230 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.320 0.604 -2.817 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.099 -0.141 -0.992 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.404 1.286 -0.641 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.188 0.550 1.181 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.839 1.268 1.361 1.00 0.00 H new ATOM 262 N ASN A 18 -4.946 -1.317 -6.454 1.00 0.00 N ATOM 263 CA ASN A 18 -5.470 -2.278 -7.414 1.00 0.00 C ATOM 264 C ASN A 18 -4.341 -3.135 -7.972 1.00 0.00 C ATOM 265 O ASN A 18 -4.487 -4.345 -8.137 1.00 0.00 O ATOM 266 CB ASN A 18 -6.189 -1.554 -8.554 1.00 0.00 C ATOM 267 CG ASN A 18 -7.673 -1.864 -8.594 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.074 -3.022 -8.715 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.496 -0.827 -8.492 1.00 0.00 N ATOM 0 H ASN A 18 -5.099 -0.341 -6.707 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.184 -2.924 -6.903 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.049 -0.479 -8.443 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.736 -1.838 -9.504 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.505 -0.973 -8.512 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.119 0.116 -8.393 1.00 0.00 H new ATOM 276 N GLU A 19 -3.207 -2.496 -8.247 1.00 0.00 N ATOM 277 CA GLU A 19 -2.040 -3.201 -8.758 1.00 0.00 C ATOM 278 C GLU A 19 -1.601 -4.275 -7.773 1.00 0.00 C ATOM 279 O GLU A 19 -1.438 -5.440 -8.137 1.00 0.00 O ATOM 280 CB GLU A 19 -0.894 -2.218 -9.009 1.00 0.00 C ATOM 281 CG GLU A 19 -0.034 -2.577 -10.208 1.00 0.00 C ATOM 282 CD GLU A 19 -0.616 -2.078 -11.516 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.850 -1.890 -11.583 1.00 0.00 O ATOM 284 OE2 GLU A 19 0.160 -1.876 -12.473 1.00 0.00 O ATOM 0 H GLU A 19 -3.074 -1.492 -8.124 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.307 -3.677 -9.702 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.308 -1.220 -9.156 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.264 -2.174 -8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.962 -2.156 -10.074 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.081 -3.660 -10.256 1.00 0.00 H new ATOM 291 N TYR A 20 -1.426 -3.874 -6.519 1.00 0.00 N ATOM 292 CA TYR A 20 -1.039 -4.806 -5.467 1.00 0.00 C ATOM 293 C TYR A 20 -2.012 -5.975 -5.413 1.00 0.00 C ATOM 294 O TYR A 20 -1.607 -7.137 -5.383 1.00 0.00 O ATOM 295 CB TYR A 20 -1.006 -4.086 -4.118 1.00 0.00 C ATOM 296 CG TYR A 20 -0.845 -5.008 -2.930 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.938 -5.669 -2.386 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.400 -5.211 -2.351 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.794 -6.511 -1.299 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.553 -6.048 -1.262 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.548 -6.697 -0.741 1.00 0.00 C ATOM 302 OH TYR A 20 -0.400 -7.533 0.341 1.00 0.00 O ATOM 0 H TYR A 20 -1.546 -2.911 -6.206 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.044 -5.191 -5.688 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.186 -3.368 -4.121 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.928 -3.516 -4.000 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.917 -5.523 -2.819 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.264 -4.706 -2.758 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.654 -7.020 -0.889 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.528 -6.193 -0.821 1.00 0.00 H new ATOM 0 HH TYR A 20 0.420 -7.300 0.825 1.00 0.00 H new ATOM 312 N GLN A 21 -3.299 -5.655 -5.407 1.00 0.00 N ATOM 313 CA GLN A 21 -4.340 -6.675 -5.369 1.00 0.00 C ATOM 314 C GLN A 21 -4.237 -7.587 -6.584 1.00 0.00 C ATOM 315 O GLN A 21 -4.171 -8.809 -6.454 1.00 0.00 O ATOM 316 CB GLN A 21 -5.724 -6.022 -5.321 1.00 0.00 C ATOM 317 CG GLN A 21 -6.869 -7.012 -5.461 1.00 0.00 C ATOM 318 CD GLN A 21 -8.106 -6.585 -4.697 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.812 -7.413 -4.122 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.377 -5.285 -4.690 1.00 0.00 N ATOM 0 H GLN A 21 -3.648 -4.697 -5.428 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.201 -7.274 -4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.831 -5.486 -4.378 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.795 -5.282 -6.118 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.119 -7.125 -6.516 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.545 -7.989 -5.103 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.764 -4.634 -5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.198 -4.938 -4.194 1.00 0.00 H new ATOM 329 N ARG A 22 -4.219 -6.981 -7.767 1.00 0.00 N ATOM 330 CA ARG A 22 -4.107 -7.732 -9.010 1.00 0.00 C ATOM 331 C ARG A 22 -2.861 -8.610 -8.997 1.00 0.00 C ATOM 332 O ARG A 22 -2.927 -9.805 -9.282 1.00 0.00 O ATOM 333 CB ARG A 22 -4.054 -6.771 -10.198 1.00 0.00 C ATOM 334 CG ARG A 22 -3.794 -7.457 -11.529 1.00 0.00 C ATOM 335 CD ARG A 22 -3.633 -6.445 -12.651 1.00 0.00 C ATOM 336 NE ARG A 22 -3.368 -7.086 -13.936 1.00 0.00 N ATOM 337 CZ ARG A 22 -4.311 -7.649 -14.685 1.00 0.00 C ATOM 338 NH1 ARG A 22 -5.571 -7.653 -14.275 1.00 0.00 N ATOM 339 NH2 ARG A 22 -3.993 -8.211 -15.844 1.00 0.00 N ATOM 0 H ARG A 22 -4.281 -5.970 -7.890 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.983 -8.374 -9.106 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.998 -6.229 -10.257 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.272 -6.032 -10.021 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.894 -8.068 -11.456 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -4.619 -8.131 -11.760 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.538 -5.842 -12.727 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.816 -5.765 -12.410 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.407 -7.103 -14.277 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.819 -7.224 -13.384 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.293 -8.085 -14.851 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.024 -8.212 -16.162 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.718 -8.643 -16.417 1.00 0.00 H new ATOM 353 N ARG A 23 -1.728 -8.007 -8.653 1.00 0.00 N ATOM 354 CA ARG A 23 -0.465 -8.731 -8.598 1.00 0.00 C ATOM 355 C ARG A 23 -0.494 -9.797 -7.507 1.00 0.00 C ATOM 356 O ARG A 23 -0.457 -10.993 -7.795 1.00 0.00 O ATOM 357 CB ARG A 23 0.693 -7.763 -8.350 1.00 0.00 C ATOM 358 CG ARG A 23 1.514 -7.467 -9.596 1.00 0.00 C ATOM 359 CD ARG A 23 0.636 -7.024 -10.755 1.00 0.00 C ATOM 360 NE ARG A 23 1.285 -7.237 -12.045 1.00 0.00 N ATOM 361 CZ ARG A 23 2.325 -6.530 -12.472 1.00 0.00 C ATOM 362 NH1 ARG A 23 2.830 -5.566 -11.713 1.00 0.00 N ATOM 363 NH2 ARG A 23 2.861 -6.783 -13.658 1.00 0.00 N ATOM 0 H ARG A 23 -1.659 -7.019 -8.408 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.318 -9.224 -9.559 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.296 -6.828 -7.955 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.347 -8.180 -7.584 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.244 -6.689 -9.374 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.074 -8.357 -9.883 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.305 -7.573 -10.728 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.392 -5.968 -10.642 1.00 0.00 H new ATOM 0 HE ARG A 23 0.919 -7.970 -12.653 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.419 -5.367 -10.801 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.629 -5.024 -12.042 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.475 -7.522 -14.245 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.660 -6.238 -13.983 1.00 0.00 H new ATOM 377 N VAL A 24 -0.568 -9.357 -6.253 1.00 0.00 N ATOM 378 CA VAL A 24 -0.607 -10.275 -5.120 1.00 0.00 C ATOM 379 C VAL A 24 -1.631 -11.384 -5.348 1.00 0.00 C ATOM 380 O VAL A 24 -1.456 -12.509 -4.879 1.00 0.00 O ATOM 381 CB VAL A 24 -0.945 -9.537 -3.810 1.00 0.00 C ATOM 382 CG1 VAL A 24 -0.978 -10.508 -2.640 1.00 0.00 C ATOM 383 CG2 VAL A 24 0.051 -8.418 -3.555 1.00 0.00 C ATOM 0 H VAL A 24 -0.602 -8.370 -5.997 1.00 0.00 H new ATOM 0 HA VAL A 24 0.387 -10.714 -5.033 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.936 -9.094 -3.911 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.218 -9.967 -1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.736 -11.270 -2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.003 -10.984 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.204 -7.909 -2.626 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.055 -8.835 -3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.018 -7.706 -4.380 1.00 0.00 H new ATOM 393 N ALA A 25 -2.695 -11.059 -6.074 1.00 0.00 N ATOM 394 CA ALA A 25 -3.743 -12.027 -6.369 1.00 0.00 C ATOM 395 C ALA A 25 -3.193 -13.200 -7.174 1.00 0.00 C ATOM 396 O ALA A 25 -3.470 -14.359 -6.867 1.00 0.00 O ATOM 397 CB ALA A 25 -4.886 -11.359 -7.118 1.00 0.00 C ATOM 0 H ALA A 25 -2.854 -10.132 -6.469 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.123 -12.414 -5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.661 -12.095 -7.331 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.304 -10.559 -6.506 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.514 -10.943 -8.054 1.00 0.00 H new ATOM 403 N ASP A 26 -2.413 -12.893 -8.206 1.00 0.00 N ATOM 404 CA ASP A 26 -1.822 -13.924 -9.049 1.00 0.00 C ATOM 405 C ASP A 26 -0.672 -14.617 -8.327 1.00 0.00 C ATOM 406 O ASP A 26 -0.504 -15.833 -8.428 1.00 0.00 O ATOM 407 CB ASP A 26 -1.323 -13.317 -10.360 1.00 0.00 C ATOM 408 CG ASP A 26 -1.319 -14.319 -11.498 1.00 0.00 C ATOM 409 OD1 ASP A 26 -1.866 -15.426 -11.316 1.00 0.00 O ATOM 410 OD2 ASP A 26 -0.766 -13.996 -12.571 1.00 0.00 O ATOM 0 H ASP A 26 -2.176 -11.939 -8.478 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.591 -14.664 -9.270 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.954 -12.470 -10.628 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.314 -12.930 -10.217 1.00 0.00 H new ATOM 415 N GLY A 27 0.118 -13.835 -7.597 1.00 0.00 N ATOM 416 CA GLY A 27 1.231 -14.395 -6.854 1.00 0.00 C ATOM 417 C GLY A 27 2.552 -13.706 -7.146 1.00 0.00 C ATOM 418 O GLY A 27 3.613 -14.322 -7.043 1.00 0.00 O ATOM 0 H GLY A 27 0.007 -12.825 -7.507 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.020 -14.324 -5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.321 -15.455 -7.091 1.00 0.00 H new ATOM 422 N GLU A 28 2.498 -12.423 -7.497 1.00 0.00 N ATOM 423 CA GLU A 28 3.706 -11.663 -7.785 1.00 0.00 C ATOM 424 C GLU A 28 4.233 -10.988 -6.525 1.00 0.00 C ATOM 425 O GLU A 28 3.478 -10.720 -5.591 1.00 0.00 O ATOM 426 CB GLU A 28 3.433 -10.612 -8.863 1.00 0.00 C ATOM 427 CG GLU A 28 3.035 -11.207 -10.201 1.00 0.00 C ATOM 428 CD GLU A 28 1.754 -10.614 -10.751 1.00 0.00 C ATOM 429 OE1 GLU A 28 0.667 -11.015 -10.288 1.00 0.00 O ATOM 430 OE2 GLU A 28 1.838 -9.747 -11.647 1.00 0.00 O ATOM 0 H GLU A 28 1.632 -11.892 -7.588 1.00 0.00 H new ATOM 0 HA GLU A 28 4.462 -12.357 -8.151 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.640 -9.948 -8.519 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.325 -10.000 -8.997 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.840 -11.048 -10.918 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.913 -12.285 -10.092 1.00 0.00 H new ATOM 437 N ASP A 29 5.533 -10.718 -6.503 1.00 0.00 N ATOM 438 CA ASP A 29 6.157 -10.067 -5.359 1.00 0.00 C ATOM 439 C ASP A 29 5.553 -8.682 -5.137 1.00 0.00 C ATOM 440 O ASP A 29 5.774 -7.769 -5.932 1.00 0.00 O ATOM 441 CB ASP A 29 7.666 -9.946 -5.577 1.00 0.00 C ATOM 442 CG ASP A 29 8.430 -11.120 -4.996 1.00 0.00 C ATOM 443 OD1 ASP A 29 8.117 -12.272 -5.363 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.343 -10.887 -4.176 1.00 0.00 O ATOM 0 H ASP A 29 6.175 -10.940 -7.264 1.00 0.00 H new ATOM 0 HA ASP A 29 5.973 -10.677 -4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.872 -9.875 -6.645 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.023 -9.022 -5.122 1.00 0.00 H new ATOM 449 N PRO A 30 4.763 -8.504 -4.062 1.00 0.00 N ATOM 450 CA PRO A 30 4.140 -7.213 -3.757 1.00 0.00 C ATOM 451 C PRO A 30 5.174 -6.102 -3.659 1.00 0.00 C ATOM 452 O PRO A 30 4.955 -4.989 -4.135 1.00 0.00 O ATOM 453 CB PRO A 30 3.461 -7.438 -2.406 1.00 0.00 C ATOM 454 CG PRO A 30 3.288 -8.915 -2.303 1.00 0.00 C ATOM 455 CD PRO A 30 4.441 -9.524 -3.051 1.00 0.00 C ATOM 0 HA PRO A 30 3.445 -6.900 -4.536 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.071 -7.054 -1.589 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.501 -6.924 -2.356 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.287 -9.235 -1.261 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.336 -9.227 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.288 -9.721 -2.394 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.166 -10.474 -3.510 1.00 0.00 H new ATOM 463 N LYS A 31 6.317 -6.421 -3.056 1.00 0.00 N ATOM 464 CA LYS A 31 7.402 -5.461 -2.915 1.00 0.00 C ATOM 465 C LYS A 31 7.708 -4.811 -4.259 1.00 0.00 C ATOM 466 O LYS A 31 7.928 -3.603 -4.342 1.00 0.00 O ATOM 467 CB LYS A 31 8.648 -6.150 -2.362 1.00 0.00 C ATOM 468 CG LYS A 31 9.018 -5.701 -0.957 1.00 0.00 C ATOM 469 CD LYS A 31 9.316 -6.886 -0.053 1.00 0.00 C ATOM 470 CE LYS A 31 8.061 -7.389 0.642 1.00 0.00 C ATOM 471 NZ LYS A 31 8.343 -7.877 2.020 1.00 0.00 N ATOM 0 H LYS A 31 6.513 -7.339 -2.658 1.00 0.00 H new ATOM 0 HA LYS A 31 7.094 -4.684 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.486 -7.228 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.487 -5.955 -3.030 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.889 -5.047 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.201 -5.116 -0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.755 -7.692 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.056 -6.598 0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.325 -6.587 0.685 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.620 -8.195 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.460 -8.211 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.026 -8.660 1.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.740 -7.102 2.588 1.00 0.00 H new ATOM 485 N ASP A 32 7.679 -5.618 -5.315 1.00 0.00 N ATOM 486 CA ASP A 32 7.881 -5.109 -6.662 1.00 0.00 C ATOM 487 C ASP A 32 6.742 -4.168 -7.021 1.00 0.00 C ATOM 488 O ASP A 32 6.959 -3.070 -7.539 1.00 0.00 O ATOM 489 CB ASP A 32 7.946 -6.259 -7.668 1.00 0.00 C ATOM 490 CG ASP A 32 9.201 -6.216 -8.517 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.881 -5.168 -8.520 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.505 -7.231 -9.180 1.00 0.00 O ATOM 0 H ASP A 32 7.518 -6.624 -5.262 1.00 0.00 H new ATOM 0 HA ASP A 32 8.827 -4.569 -6.698 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.905 -7.208 -7.133 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.071 -6.220 -8.317 1.00 0.00 H new ATOM 497 N VAL A 33 5.525 -4.595 -6.702 1.00 0.00 N ATOM 498 CA VAL A 33 4.348 -3.777 -6.938 1.00 0.00 C ATOM 499 C VAL A 33 4.512 -2.425 -6.264 1.00 0.00 C ATOM 500 O VAL A 33 4.238 -1.388 -6.861 1.00 0.00 O ATOM 501 CB VAL A 33 3.070 -4.450 -6.405 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.848 -3.591 -6.708 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.920 -5.847 -6.989 1.00 0.00 C ATOM 0 H VAL A 33 5.331 -5.503 -6.280 1.00 0.00 H new ATOM 0 HA VAL A 33 4.248 -3.652 -8.016 1.00 0.00 H new ATOM 0 HB VAL A 33 3.152 -4.546 -5.322 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.954 -4.082 -6.324 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.960 -2.617 -6.231 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.755 -3.458 -7.786 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.011 -6.308 -6.601 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.859 -5.783 -8.075 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.782 -6.453 -6.709 1.00 0.00 H new ATOM 513 N LEU A 34 4.980 -2.447 -5.019 1.00 0.00 N ATOM 514 CA LEU A 34 5.204 -1.221 -4.262 1.00 0.00 C ATOM 515 C LEU A 34 6.025 -0.238 -5.078 1.00 0.00 C ATOM 516 O LEU A 34 5.747 0.961 -5.092 1.00 0.00 O ATOM 517 CB LEU A 34 5.916 -1.528 -2.946 1.00 0.00 C ATOM 518 CG LEU A 34 5.003 -1.949 -1.789 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.308 -0.734 -1.198 1.00 0.00 C ATOM 520 CD2 LEU A 34 3.979 -2.975 -2.248 1.00 0.00 C ATOM 0 H LEU A 34 5.211 -3.302 -4.513 1.00 0.00 H new ATOM 0 HA LEU A 34 4.235 -0.773 -4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.642 -2.322 -3.121 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.477 -0.645 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 34 5.621 -2.410 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.663 -1.047 -0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.055 -0.033 -0.825 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.707 -0.249 -1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.344 -3.257 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.364 -2.547 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.493 -3.859 -2.626 1.00 0.00 H new ATOM 532 N ASP A 35 7.031 -0.757 -5.771 1.00 0.00 N ATOM 533 CA ASP A 35 7.862 0.073 -6.623 1.00 0.00 C ATOM 534 C ASP A 35 6.999 0.736 -7.691 1.00 0.00 C ATOM 535 O ASP A 35 7.279 1.849 -8.136 1.00 0.00 O ATOM 536 CB ASP A 35 8.965 -0.762 -7.277 1.00 0.00 C ATOM 537 CG ASP A 35 10.209 0.052 -7.573 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.080 1.273 -7.795 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.311 -0.534 -7.584 1.00 0.00 O ATOM 0 H ASP A 35 7.287 -1.744 -5.758 1.00 0.00 H new ATOM 0 HA ASP A 35 8.334 0.844 -6.013 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.225 -1.592 -6.621 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.588 -1.194 -8.204 1.00 0.00 H new ATOM 544 N ASP A 36 5.931 0.041 -8.075 1.00 0.00 N ATOM 545 CA ASP A 36 4.993 0.549 -9.070 1.00 0.00 C ATOM 546 C ASP A 36 3.916 1.405 -8.408 1.00 0.00 C ATOM 547 O ASP A 36 3.531 2.451 -8.932 1.00 0.00 O ATOM 548 CB ASP A 36 4.344 -0.616 -9.821 1.00 0.00 C ATOM 549 CG ASP A 36 4.946 -0.825 -11.197 1.00 0.00 C ATOM 550 OD1 ASP A 36 6.147 -0.530 -11.370 1.00 0.00 O ATOM 551 OD2 ASP A 36 4.216 -1.285 -12.099 1.00 0.00 O ATOM 0 H ASP A 36 5.694 -0.881 -7.709 1.00 0.00 H new ATOM 0 HA ASP A 36 5.543 1.170 -9.777 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.456 -1.529 -9.236 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.275 -0.430 -9.920 1.00 0.00 H new ATOM 556 N LEU A 37 3.437 0.951 -7.252 1.00 0.00 N ATOM 557 CA LEU A 37 2.415 1.674 -6.501 1.00 0.00 C ATOM 558 C LEU A 37 2.795 3.143 -6.359 1.00 0.00 C ATOM 559 O LEU A 37 2.032 4.034 -6.732 1.00 0.00 O ATOM 560 CB LEU A 37 2.238 1.046 -5.117 1.00 0.00 C ATOM 561 CG LEU A 37 1.276 -0.146 -5.056 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.893 -1.296 -4.278 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.044 0.268 -4.426 1.00 0.00 C ATOM 0 H LEU A 37 3.742 0.082 -6.814 1.00 0.00 H new ATOM 0 HA LEU A 37 1.474 1.608 -7.047 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.214 0.723 -4.755 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.882 1.814 -4.430 1.00 0.00 H new ATOM 0 HG LEU A 37 1.086 -0.483 -6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.193 -2.131 -4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.815 -1.613 -4.766 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.114 -0.970 -3.262 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.715 -0.590 -4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.134 0.632 -3.414 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.499 1.060 -5.021 1.00 0.00 H new ATOM 575 N GLY A 38 3.990 3.385 -5.830 1.00 0.00 N ATOM 576 CA GLY A 38 4.472 4.743 -5.671 1.00 0.00 C ATOM 577 C GLY A 38 4.396 5.236 -4.239 1.00 0.00 C ATOM 578 O GLY A 38 3.849 6.306 -3.973 1.00 0.00 O ATOM 0 H GLY A 38 4.634 2.662 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.505 4.798 -6.014 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.888 5.407 -6.309 1.00 0.00 H new ATOM 582 N LEU A 39 4.967 4.467 -3.317 1.00 0.00 N ATOM 583 CA LEU A 39 4.956 4.834 -1.904 1.00 0.00 C ATOM 584 C LEU A 39 6.369 4.826 -1.328 1.00 0.00 C ATOM 585 O LEU A 39 6.759 3.896 -0.621 1.00 0.00 O ATOM 586 CB LEU A 39 4.060 3.877 -1.110 1.00 0.00 C ATOM 587 CG LEU A 39 3.015 3.125 -1.937 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.678 2.037 -2.766 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.946 2.535 -1.036 1.00 0.00 C ATOM 0 H LEU A 39 5.442 3.588 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 39 4.556 5.844 -1.821 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.693 3.148 -0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.546 4.445 -0.335 1.00 0.00 H new ATOM 0 HG LEU A 39 2.537 3.832 -2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.921 1.511 -3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.407 2.487 -3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.182 1.332 -2.105 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.212 2.004 -1.642 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.406 1.841 -0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.452 3.335 -0.486 1.00 0.00 H new ATOM 601 N LYS A 40 7.131 5.873 -1.634 1.00 0.00 N ATOM 602 CA LYS A 40 8.500 5.997 -1.145 1.00 0.00 C ATOM 603 C LYS A 40 8.550 5.866 0.375 1.00 0.00 C ATOM 604 O LYS A 40 7.552 5.515 1.004 1.00 0.00 O ATOM 605 CB LYS A 40 9.088 7.343 -1.578 1.00 0.00 C ATOM 606 CG LYS A 40 9.843 7.281 -2.896 1.00 0.00 C ATOM 607 CD LYS A 40 11.103 6.438 -2.779 1.00 0.00 C ATOM 608 CE LYS A 40 12.298 7.279 -2.361 1.00 0.00 C ATOM 609 NZ LYS A 40 13.513 6.448 -2.138 1.00 0.00 N ATOM 0 H LYS A 40 6.822 6.649 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 40 9.094 5.191 -1.575 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.282 8.071 -1.665 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.761 7.703 -0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 40 9.196 6.864 -3.668 1.00 0.00 H new ATOM 0 HG3 LYS A 40 10.107 8.290 -3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.944 5.643 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.311 5.958 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.504 8.024 -3.130 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.057 7.822 -1.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.305 7.060 -1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.326 5.754 -1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.758 5.949 -3.017 1.00 0.00 H new ATOM 623 N ARG A 41 9.728 6.114 0.954 1.00 0.00 N ATOM 624 CA ARG A 41 9.928 6.042 2.407 1.00 0.00 C ATOM 625 C ARG A 41 9.906 4.602 2.924 1.00 0.00 C ATOM 626 O ARG A 41 10.841 4.176 3.603 1.00 0.00 O ATOM 627 CB ARG A 41 8.884 6.882 3.151 1.00 0.00 C ATOM 628 CG ARG A 41 9.283 8.340 3.310 1.00 0.00 C ATOM 629 CD ARG A 41 10.019 8.574 4.620 1.00 0.00 C ATOM 630 NE ARG A 41 11.229 9.370 4.434 1.00 0.00 N ATOM 631 CZ ARG A 41 12.192 9.471 5.345 1.00 0.00 C ATOM 632 NH1 ARG A 41 12.084 8.828 6.500 1.00 0.00 N ATOM 633 NH2 ARG A 41 13.262 10.216 5.103 1.00 0.00 N ATOM 0 H ARG A 41 10.567 6.369 0.433 1.00 0.00 H new ATOM 0 HA ARG A 41 10.919 6.452 2.605 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.937 6.829 2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.716 6.449 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.918 8.638 2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.393 8.968 3.274 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.357 9.080 5.322 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.282 7.614 5.065 1.00 0.00 H new ATOM 0 HE ARG A 41 11.342 9.877 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 41 11.262 8.255 6.690 1.00 0.00 H new ATOM 0 HH12 ARG A 41 12.823 8.906 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.347 10.713 4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.000 10.292 5.803 1.00 0.00 H new ATOM 647 N TYR A 42 8.829 3.867 2.613 1.00 0.00 N ATOM 648 CA TYR A 42 8.644 2.477 3.059 1.00 0.00 C ATOM 649 C TYR A 42 7.854 2.431 4.361 1.00 0.00 C ATOM 650 O TYR A 42 7.210 1.429 4.669 1.00 0.00 O ATOM 651 CB TYR A 42 9.974 1.731 3.225 1.00 0.00 C ATOM 652 CG TYR A 42 9.843 0.229 3.091 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.217 -0.527 4.076 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.340 -0.430 1.974 1.00 0.00 C ATOM 655 CE1 TYR A 42 9.096 -1.899 3.952 1.00 0.00 C ATOM 656 CE2 TYR A 42 10.223 -1.801 1.844 1.00 0.00 C ATOM 657 CZ TYR A 42 9.600 -2.530 2.834 1.00 0.00 C ATOM 658 OH TYR A 42 9.481 -3.894 2.707 1.00 0.00 O ATOM 0 H TYR A 42 8.059 4.220 2.044 1.00 0.00 H new ATOM 0 HA TYR A 42 8.081 1.969 2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.681 2.094 2.479 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.394 1.966 4.203 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.819 -0.035 4.951 1.00 0.00 H new ATOM 0 HD2 TYR A 42 10.826 0.138 1.194 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.609 -2.473 4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 42 10.618 -2.299 0.971 1.00 0.00 H new ATOM 0 HH TYR A 42 9.887 -4.180 1.862 1.00 0.00 H new ATOM 668 N CYS A 43 7.883 3.530 5.113 1.00 0.00 N ATOM 669 CA CYS A 43 7.130 3.614 6.359 1.00 0.00 C ATOM 670 C CYS A 43 5.677 3.219 6.120 1.00 0.00 C ATOM 671 O CYS A 43 5.005 2.698 7.010 1.00 0.00 O ATOM 672 CB CYS A 43 7.202 5.031 6.933 1.00 0.00 C ATOM 673 SG CYS A 43 6.677 6.322 5.782 1.00 0.00 S ATOM 0 H CYS A 43 8.416 4.368 4.882 1.00 0.00 H new ATOM 0 HA CYS A 43 7.571 2.925 7.079 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.580 5.081 7.827 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.226 5.233 7.246 1.00 0.00 H new ATOM 0 HG CYS A 43 5.516 6.781 6.145 1.00 0.00 H new ATOM 678 N CYS A 44 5.214 3.447 4.894 1.00 0.00 N ATOM 679 CA CYS A 44 3.859 3.087 4.502 1.00 0.00 C ATOM 680 C CYS A 44 3.818 1.642 4.017 1.00 0.00 C ATOM 681 O CYS A 44 3.079 0.818 4.552 1.00 0.00 O ATOM 682 CB CYS A 44 3.358 4.025 3.399 1.00 0.00 C ATOM 683 SG CYS A 44 3.899 5.740 3.582 1.00 0.00 S ATOM 0 H CYS A 44 5.763 3.882 4.153 1.00 0.00 H new ATOM 0 HA CYS A 44 3.207 3.187 5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.700 3.649 2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.268 3.999 3.383 1.00 0.00 H new ATOM 0 HG CYS A 44 4.904 5.792 4.405 1.00 0.00 H new ATOM 688 N ARG A 45 4.647 1.337 3.021 1.00 0.00 N ATOM 689 CA ARG A 45 4.713 -0.010 2.459 1.00 0.00 C ATOM 690 C ARG A 45 4.766 -1.065 3.557 1.00 0.00 C ATOM 691 O ARG A 45 3.930 -1.962 3.601 1.00 0.00 O ATOM 692 CB ARG A 45 5.936 -0.153 1.553 1.00 0.00 C ATOM 693 CG ARG A 45 6.137 1.024 0.615 1.00 0.00 C ATOM 694 CD ARG A 45 7.166 0.717 -0.461 1.00 0.00 C ATOM 695 NE ARG A 45 8.338 1.581 -0.356 1.00 0.00 N ATOM 696 CZ ARG A 45 9.412 1.465 -1.132 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.460 0.525 -2.066 1.00 0.00 N ATOM 698 NH2 ARG A 45 10.437 2.291 -0.972 1.00 0.00 N ATOM 0 H ARG A 45 5.283 2.005 2.586 1.00 0.00 H new ATOM 0 HA ARG A 45 3.808 -0.166 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.825 -0.269 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.837 -1.064 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.187 1.282 0.147 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.458 1.895 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.475 -0.325 -0.381 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.711 0.840 -1.444 1.00 0.00 H new ATOM 0 HE ARG A 45 8.333 2.315 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.672 -0.111 -2.191 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.285 0.438 -2.660 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.402 3.015 -0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.261 2.203 -1.567 1.00 0.00 H new ATOM 712 N ARG A 46 5.748 -0.943 4.448 1.00 0.00 N ATOM 713 CA ARG A 46 5.923 -1.890 5.547 1.00 0.00 C ATOM 714 C ARG A 46 4.585 -2.295 6.165 1.00 0.00 C ATOM 715 O ARG A 46 4.396 -3.446 6.559 1.00 0.00 O ATOM 716 CB ARG A 46 6.832 -1.279 6.613 1.00 0.00 C ATOM 717 CG ARG A 46 6.398 0.107 7.064 1.00 0.00 C ATOM 718 CD ARG A 46 6.123 0.144 8.557 1.00 0.00 C ATOM 719 NE ARG A 46 7.329 0.429 9.329 1.00 0.00 N ATOM 720 CZ ARG A 46 7.321 0.752 10.619 1.00 0.00 C ATOM 721 NH1 ARG A 46 6.173 0.831 11.280 1.00 0.00 N ATOM 722 NH2 ARG A 46 8.461 0.995 11.250 1.00 0.00 N ATOM 0 H ARG A 46 6.439 -0.193 4.430 1.00 0.00 H new ATOM 0 HA ARG A 46 6.384 -2.792 5.144 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.859 -1.941 7.478 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.848 -1.223 6.223 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.175 0.831 6.818 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.501 0.404 6.520 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.370 0.903 8.768 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.708 -0.813 8.873 1.00 0.00 H new ATOM 0 HE ARG A 46 8.229 0.377 8.852 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.293 0.644 10.799 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.170 1.079 12.269 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.346 0.934 10.746 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.453 1.243 12.239 1.00 0.00 H new ATOM 736 N MET A 47 3.659 -1.345 6.241 1.00 0.00 N ATOM 737 CA MET A 47 2.334 -1.609 6.789 1.00 0.00 C ATOM 738 C MET A 47 1.388 -2.109 5.701 1.00 0.00 C ATOM 739 O MET A 47 0.472 -2.885 5.969 1.00 0.00 O ATOM 740 CB MET A 47 1.761 -0.344 7.425 1.00 0.00 C ATOM 741 CG MET A 47 2.549 0.144 8.629 1.00 0.00 C ATOM 742 SD MET A 47 1.643 1.362 9.600 1.00 0.00 S ATOM 743 CE MET A 47 1.178 2.535 8.329 1.00 0.00 C ATOM 0 H MET A 47 3.802 -0.384 5.930 1.00 0.00 H new ATOM 0 HA MET A 47 2.432 -2.382 7.551 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.731 0.447 6.676 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.732 -0.535 7.728 1.00 0.00 H new ATOM 0 HG2 MET A 47 2.801 -0.706 9.263 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.489 0.580 8.291 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.851 3.465 8.794 1.00 0.00 H new ATOM 0 HE2 MET A 47 2.035 2.733 7.685 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.364 2.122 7.733 1.00 0.00 H new ATOM 753 N LEU A 48 1.610 -1.642 4.477 1.00 0.00 N ATOM 754 CA LEU A 48 0.769 -2.018 3.349 1.00 0.00 C ATOM 755 C LEU A 48 1.101 -3.417 2.842 1.00 0.00 C ATOM 756 O LEU A 48 0.272 -4.325 2.916 1.00 0.00 O ATOM 757 CB LEU A 48 0.929 -1.014 2.205 1.00 0.00 C ATOM 758 CG LEU A 48 0.770 0.450 2.606 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.573 1.348 1.679 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.695 0.848 2.590 1.00 0.00 C ATOM 0 H LEU A 48 2.368 -1.001 4.242 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.263 -2.014 3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.914 -1.148 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.195 -1.246 1.433 1.00 0.00 H new ATOM 0 HG LEU A 48 1.152 0.572 3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.447 2.388 1.981 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.628 1.079 1.735 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.221 1.222 0.655 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.791 1.895 2.878 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.099 0.709 1.587 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.249 0.226 3.293 1.00 0.00 H new ATOM 772 N ILE A 49 2.314 -3.584 2.310 1.00 0.00 N ATOM 773 CA ILE A 49 2.740 -4.874 1.754 1.00 0.00 C ATOM 774 C ILE A 49 2.302 -6.040 2.636 1.00 0.00 C ATOM 775 O ILE A 49 2.057 -7.143 2.147 1.00 0.00 O ATOM 776 CB ILE A 49 4.270 -4.950 1.558 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.000 -4.196 2.669 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.660 -4.398 0.199 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.264 -4.883 3.134 1.00 0.00 C ATOM 0 H ILE A 49 3.017 -2.847 2.252 1.00 0.00 H new ATOM 0 HA ILE A 49 2.255 -4.951 0.781 1.00 0.00 H new ATOM 0 HB ILE A 49 4.566 -5.998 1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.249 -3.195 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.328 -4.076 3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.742 -4.459 0.078 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.174 -4.981 -0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.345 -3.357 0.125 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.730 -4.293 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.020 -5.873 3.518 1.00 0.00 H new ATOM 0 HD13 ILE A 49 6.955 -4.979 2.297 1.00 0.00 H new ATOM 791 N SER A 50 2.193 -5.784 3.933 1.00 0.00 N ATOM 792 CA SER A 50 1.788 -6.813 4.881 1.00 0.00 C ATOM 793 C SER A 50 0.267 -6.928 4.959 1.00 0.00 C ATOM 794 O SER A 50 -0.321 -7.866 4.421 1.00 0.00 O ATOM 795 CB SER A 50 2.357 -6.506 6.268 1.00 0.00 C ATOM 796 OG SER A 50 3.751 -6.750 6.312 1.00 0.00 O ATOM 0 H SER A 50 2.379 -4.873 4.352 1.00 0.00 H new ATOM 0 HA SER A 50 2.184 -7.766 4.530 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.159 -5.465 6.524 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.853 -7.119 7.015 1.00 0.00 H new ATOM 0 HG SER A 50 4.091 -6.545 7.208 1.00 0.00 H new ATOM 802 N HIS A 51 -0.360 -5.983 5.653 1.00 0.00 N ATOM 803 CA HIS A 51 -1.807 -6.004 5.841 1.00 0.00 C ATOM 804 C HIS A 51 -2.552 -5.300 4.709 1.00 0.00 C ATOM 805 O HIS A 51 -3.360 -5.916 4.014 1.00 0.00 O ATOM 806 CB HIS A 51 -2.171 -5.349 7.176 1.00 0.00 C ATOM 807 CG HIS A 51 -3.645 -5.306 7.435 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.491 -6.260 6.922 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.368 -4.409 8.151 1.00 0.00 C ATOM 810 CE1 HIS A 51 -5.702 -5.929 7.334 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.676 -4.815 8.080 1.00 0.00 N ATOM 0 H HIS A 51 0.111 -5.193 6.094 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.115 -7.050 5.839 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.683 -5.894 7.984 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.777 -4.333 7.193 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -3.988 -3.544 8.675 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -6.598 -6.485 7.100 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.478 -4.356 8.513 1.00 0.00 H new ATOM 819 N VAL A 52 -2.326 -3.989 4.577 1.00 0.00 N ATOM 820 CA VAL A 52 -3.017 -3.158 3.582 1.00 0.00 C ATOM 821 C VAL A 52 -4.478 -3.578 3.409 1.00 0.00 C ATOM 822 O VAL A 52 -4.789 -4.499 2.655 1.00 0.00 O ATOM 823 CB VAL A 52 -2.309 -3.158 2.209 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.345 -4.534 1.561 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.933 -2.112 1.298 1.00 0.00 C ATOM 0 H VAL A 52 -1.661 -3.474 5.154 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.985 -2.142 3.975 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.261 -2.903 2.369 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.838 -4.496 0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.842 -5.254 2.207 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.381 -4.840 1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.426 -2.121 0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.990 -2.338 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.831 -1.126 1.752 1.00 0.00 H new