USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.76 K(o=0.76,f=-0.0024) USER MOD Single : A 20 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.041) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0136 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -45:sc= 0.281 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -1.87 K(o=-1.9,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.043 11.831 -0.674 1.00 0.00 N ATOM 95 CA SER A 8 -3.100 12.131 -1.733 1.00 0.00 C ATOM 96 C SER A 8 -2.064 13.129 -1.235 1.00 0.00 C ATOM 97 O SER A 8 -1.688 14.050 -1.956 1.00 0.00 O ATOM 98 CB SER A 8 -3.851 12.687 -2.939 1.00 0.00 C ATOM 99 OG SER A 8 -3.473 11.975 -4.096 1.00 0.00 O ATOM 0 HA SER A 8 -2.582 11.220 -2.033 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.926 12.603 -2.782 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.629 13.747 -3.062 1.00 0.00 H new ATOM 0 HG SER A 8 -3.956 12.330 -4.871 1.00 0.00 H new ATOM 105 N SER A 9 -1.603 12.943 0.004 1.00 0.00 N ATOM 106 CA SER A 9 -0.613 13.824 0.591 1.00 0.00 C ATOM 107 C SER A 9 0.533 13.004 1.166 1.00 0.00 C ATOM 108 O SER A 9 1.489 13.559 1.704 1.00 0.00 O ATOM 109 CB SER A 9 -1.269 14.673 1.676 1.00 0.00 C ATOM 110 OG SER A 9 -1.765 13.833 2.694 1.00 0.00 O ATOM 0 H SER A 9 -1.906 12.185 0.615 1.00 0.00 H new ATOM 0 HA SER A 9 -0.210 14.486 -0.176 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.546 15.376 2.090 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.080 15.264 1.250 1.00 0.00 H new ATOM 0 HG SER A 9 -2.185 14.378 3.392 1.00 0.00 H new ATOM 116 N TYR A 10 0.435 11.678 1.051 1.00 0.00 N ATOM 117 CA TYR A 10 1.461 10.790 1.560 1.00 0.00 C ATOM 118 C TYR A 10 2.677 10.830 0.646 1.00 0.00 C ATOM 119 O TYR A 10 3.787 10.516 1.072 1.00 0.00 O ATOM 120 CB TYR A 10 0.903 9.373 1.656 1.00 0.00 C ATOM 121 CG TYR A 10 0.387 9.020 3.031 1.00 0.00 C ATOM 122 CD1 TYR A 10 -0.244 9.995 3.813 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.539 7.718 3.523 1.00 0.00 C ATOM 124 CE1 TYR A 10 -0.723 9.667 5.087 1.00 0.00 C ATOM 125 CE2 TYR A 10 0.060 7.391 4.797 1.00 0.00 C ATOM 126 CZ TYR A 10 -0.571 8.366 5.579 1.00 0.00 C ATOM 127 OH TYR A 10 -1.037 8.047 6.821 1.00 0.00 O ATOM 0 H TYR A 10 -0.350 11.202 0.607 1.00 0.00 H new ATOM 0 HA TYR A 10 1.768 11.114 2.554 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.095 9.260 0.933 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.683 8.664 1.376 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.361 10.999 3.434 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.026 6.966 2.920 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.210 10.419 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.177 6.387 5.177 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.851 7.103 7.008 1.00 0.00 H new ATOM 137 N ASP A 11 2.466 11.218 -0.613 1.00 0.00 N ATOM 138 CA ASP A 11 3.544 11.296 -1.579 1.00 0.00 C ATOM 139 C ASP A 11 3.897 9.900 -2.071 1.00 0.00 C ATOM 140 O ASP A 11 4.854 9.295 -1.593 1.00 0.00 O ATOM 141 CB ASP A 11 4.755 11.966 -0.936 1.00 0.00 C ATOM 142 CG ASP A 11 5.451 12.893 -1.923 1.00 0.00 C ATOM 143 OD1 ASP A 11 4.745 13.759 -2.484 1.00 0.00 O ATOM 144 OD2 ASP A 11 6.676 12.719 -2.097 1.00 0.00 O ATOM 0 H ASP A 11 1.552 11.482 -0.981 1.00 0.00 H new ATOM 0 HA ASP A 11 3.228 11.892 -2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.440 12.532 -0.060 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.455 11.206 -0.589 1.00 0.00 H new ATOM 149 N GLY A 12 3.121 9.388 -3.029 1.00 0.00 N ATOM 150 CA GLY A 12 3.359 8.067 -3.576 1.00 0.00 C ATOM 151 C GLY A 12 3.762 7.103 -2.470 1.00 0.00 C ATOM 152 O GLY A 12 4.893 6.624 -2.439 1.00 0.00 O ATOM 0 H GLY A 12 2.323 9.876 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.460 7.705 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.144 8.114 -4.331 1.00 0.00 H new ATOM 156 N TYR A 13 2.829 6.819 -1.558 1.00 0.00 N ATOM 157 CA TYR A 13 3.091 5.916 -0.455 1.00 0.00 C ATOM 158 C TYR A 13 3.352 4.514 -0.986 1.00 0.00 C ATOM 159 O TYR A 13 4.440 3.972 -0.804 1.00 0.00 O ATOM 160 CB TYR A 13 1.898 5.921 0.498 1.00 0.00 C ATOM 161 CG TYR A 13 2.191 5.278 1.832 1.00 0.00 C ATOM 162 CD1 TYR A 13 3.275 5.719 2.600 1.00 0.00 C ATOM 163 CD2 TYR A 13 1.377 4.240 2.302 1.00 0.00 C ATOM 164 CE1 TYR A 13 3.546 5.122 3.837 1.00 0.00 C ATOM 165 CE2 TYR A 13 1.648 3.643 3.539 1.00 0.00 C ATOM 166 CZ TYR A 13 2.733 4.084 4.307 1.00 0.00 C ATOM 167 OH TYR A 13 2.997 3.503 5.512 1.00 0.00 O ATOM 0 H TYR A 13 1.886 7.207 -1.569 1.00 0.00 H new ATOM 0 HA TYR A 13 3.976 6.246 0.089 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.578 6.950 0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.065 5.399 0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.903 6.520 2.238 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.540 3.900 1.710 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.383 5.463 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.020 2.842 3.901 1.00 0.00 H new ATOM 0 HH TYR A 13 2.337 2.801 5.688 1.00 0.00 H new ATOM 177 N CYS A 14 2.349 3.927 -1.643 1.00 0.00 N ATOM 178 CA CYS A 14 2.469 2.595 -2.199 1.00 0.00 C ATOM 179 C CYS A 14 3.105 2.674 -3.580 1.00 0.00 C ATOM 180 O CYS A 14 2.585 3.351 -4.464 1.00 0.00 O ATOM 181 CB CYS A 14 1.089 1.948 -2.273 1.00 0.00 C ATOM 182 SG CYS A 14 1.194 0.273 -1.594 1.00 0.00 S ATOM 0 H CYS A 14 1.441 4.365 -1.799 1.00 0.00 H new ATOM 0 HA CYS A 14 3.106 1.983 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.365 2.538 -1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.742 1.916 -3.306 1.00 0.00 H new ATOM 187 N LEU A 15 4.231 1.980 -3.764 1.00 0.00 N ATOM 188 CA LEU A 15 4.927 1.976 -5.035 1.00 0.00 C ATOM 189 C LEU A 15 4.888 0.581 -5.642 1.00 0.00 C ATOM 190 O LEU A 15 4.451 -0.368 -4.995 1.00 0.00 O ATOM 191 CB LEU A 15 6.368 2.433 -4.825 1.00 0.00 C ATOM 192 CG LEU A 15 6.417 3.459 -3.697 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.833 3.529 -3.133 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.016 4.829 -4.237 1.00 0.00 C ATOM 0 H LEU A 15 4.675 1.414 -3.040 1.00 0.00 H new ATOM 0 HA LEU A 15 4.437 2.664 -5.724 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.000 1.579 -4.582 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.760 2.868 -5.744 1.00 0.00 H new ATOM 0 HG LEU A 15 5.726 3.163 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.868 4.262 -2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.119 2.551 -2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.525 3.824 -3.922 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.051 5.562 -3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.706 5.125 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.004 4.780 -4.639 1.00 0.00 H new ATOM 206 N ASN A 16 5.346 0.459 -6.890 1.00 0.00 N ATOM 207 CA ASN A 16 5.360 -0.817 -7.576 1.00 0.00 C ATOM 208 C ASN A 16 4.058 -1.561 -7.317 1.00 0.00 C ATOM 209 O ASN A 16 3.986 -2.407 -6.428 1.00 0.00 O ATOM 210 CB ASN A 16 6.555 -1.637 -7.097 1.00 0.00 C ATOM 211 CG ASN A 16 7.864 -1.005 -7.549 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.127 -0.909 -8.745 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.683 -0.572 -6.588 1.00 0.00 N ATOM 0 H ASN A 16 5.711 1.236 -7.440 1.00 0.00 H new ATOM 0 HA ASN A 16 5.452 -0.654 -8.650 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.538 -1.710 -6.010 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.484 -2.653 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.573 -0.138 -6.833 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.419 -0.675 -5.608 1.00 0.00 H new ATOM 220 N GLY A 17 3.023 -1.242 -8.099 1.00 0.00 N ATOM 221 CA GLY A 17 1.731 -1.881 -7.949 1.00 0.00 C ATOM 222 C GLY A 17 1.280 -1.824 -6.496 1.00 0.00 C ATOM 223 O GLY A 17 1.069 -2.858 -5.865 1.00 0.00 O ATOM 0 H GLY A 17 3.064 -0.543 -8.841 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.997 -1.386 -8.585 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.790 -2.918 -8.278 1.00 0.00 H new ATOM 227 N GLY A 18 1.131 -0.608 -5.965 1.00 0.00 N ATOM 228 CA GLY A 18 0.707 -0.424 -4.592 1.00 0.00 C ATOM 229 C GLY A 18 -0.756 -0.004 -4.543 1.00 0.00 C ATOM 230 O GLY A 18 -1.083 1.151 -4.807 1.00 0.00 O ATOM 0 H GLY A 18 1.300 0.260 -6.473 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.846 -1.350 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.326 0.333 -4.111 1.00 0.00 H new ATOM 234 N VAL A 19 -1.636 -0.948 -4.204 1.00 0.00 N ATOM 235 CA VAL A 19 -3.057 -0.675 -4.123 1.00 0.00 C ATOM 236 C VAL A 19 -3.432 -0.321 -2.691 1.00 0.00 C ATOM 237 O VAL A 19 -3.420 -1.182 -1.814 1.00 0.00 O ATOM 238 CB VAL A 19 -3.837 -1.897 -4.600 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.312 -1.728 -4.248 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.688 -2.036 -6.112 1.00 0.00 C ATOM 0 H VAL A 19 -1.380 -1.910 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.306 0.171 -4.763 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.447 -2.790 -4.112 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.870 -2.600 -4.588 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.419 -1.628 -3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.702 -0.835 -4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.245 -2.909 -6.454 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.078 -1.143 -6.600 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.634 -2.156 -6.364 1.00 0.00 H new ATOM 250 N CYS A 20 -3.765 0.950 -2.456 1.00 0.00 N ATOM 251 CA CYS A 20 -4.143 1.415 -1.137 1.00 0.00 C ATOM 252 C CYS A 20 -5.356 0.635 -0.650 1.00 0.00 C ATOM 253 O CYS A 20 -6.189 0.218 -1.451 1.00 0.00 O ATOM 254 CB CYS A 20 -4.445 2.910 -1.192 1.00 0.00 C ATOM 255 SG CYS A 20 -3.846 3.680 0.333 1.00 0.00 S ATOM 0 H CYS A 20 -3.778 1.674 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.323 1.252 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.962 3.361 -2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.517 3.075 -1.303 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.094 4.956 0.301 1.00 0.00 H new ATOM 260 N MET A 21 -5.455 0.439 0.667 1.00 0.00 N ATOM 261 CA MET A 21 -6.564 -0.290 1.248 1.00 0.00 C ATOM 262 C MET A 21 -6.767 0.140 2.694 1.00 0.00 C ATOM 263 O MET A 21 -6.103 -0.367 3.596 1.00 0.00 O ATOM 264 CB MET A 21 -6.286 -1.788 1.165 1.00 0.00 C ATOM 265 CG MET A 21 -6.143 -2.198 -0.298 1.00 0.00 C ATOM 266 SD MET A 21 -5.776 -3.955 -0.537 1.00 0.00 S ATOM 267 CE MET A 21 -6.977 -4.328 -1.838 1.00 0.00 C ATOM 0 H MET A 21 -4.774 0.780 1.346 1.00 0.00 H new ATOM 0 HA MET A 21 -7.477 -0.070 0.694 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.375 -2.031 1.713 1.00 0.00 H new ATOM 0 HB3 MET A 21 -7.097 -2.346 1.633 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.066 -1.955 -0.825 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.350 -1.606 -0.755 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.897 -5.379 -2.117 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.984 -4.125 -1.473 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.775 -3.705 -2.709 1.00 0.00 H new ATOM 277 N HIS A 22 -7.689 1.080 2.914 1.00 0.00 N ATOM 278 CA HIS A 22 -7.972 1.573 4.247 1.00 0.00 C ATOM 279 C HIS A 22 -8.974 0.658 4.937 1.00 0.00 C ATOM 280 O HIS A 22 -10.124 0.560 4.515 1.00 0.00 O ATOM 281 CB HIS A 22 -8.514 2.997 4.156 1.00 0.00 C ATOM 282 CG HIS A 22 -9.343 3.379 5.352 1.00 0.00 C ATOM 283 ND1 HIS A 22 -10.606 3.926 5.322 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.977 3.246 6.664 1.00 0.00 C ATOM 285 CE1 HIS A 22 -10.989 4.116 6.597 1.00 0.00 C ATOM 286 NE2 HIS A 22 -10.031 3.718 7.451 1.00 0.00 N ATOM 0 H HIS A 22 -8.249 1.511 2.178 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.055 1.582 4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.681 3.693 4.059 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.118 3.095 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.041 2.847 7.026 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.940 4.533 6.895 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.066 3.753 8.470 1.00 0.00 H new ATOM 294 N ILE A 23 -8.533 -0.013 6.004 1.00 0.00 N ATOM 295 CA ILE A 23 -9.388 -0.914 6.750 1.00 0.00 C ATOM 296 C ILE A 23 -10.148 -0.138 7.816 1.00 0.00 C ATOM 297 O ILE A 23 -9.554 0.626 8.573 1.00 0.00 O ATOM 298 CB ILE A 23 -8.539 -2.013 7.382 1.00 0.00 C ATOM 299 CG1 ILE A 23 -7.767 -2.752 6.292 1.00 0.00 C ATOM 300 CG2 ILE A 23 -9.445 -2.996 8.118 1.00 0.00 C ATOM 301 CD1 ILE A 23 -7.285 -4.095 6.832 1.00 0.00 C ATOM 0 H ILE A 23 -7.582 0.058 6.365 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.113 -1.375 6.078 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.836 -1.568 8.086 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.404 -2.906 5.421 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.917 -2.154 5.964 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.839 -3.781 8.570 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.996 -2.470 8.897 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.148 -3.440 7.413 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.734 -4.623 6.054 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.633 -3.929 7.690 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.143 -4.693 7.138 1.00 0.00 H new ATOM 313 N GLU A 24 -11.467 -0.336 7.875 1.00 0.00 N ATOM 314 CA GLU A 24 -12.298 0.345 8.847 1.00 0.00 C ATOM 315 C GLU A 24 -12.093 -0.269 10.225 1.00 0.00 C ATOM 316 O GLU A 24 -11.999 0.447 11.220 1.00 0.00 O ATOM 317 CB GLU A 24 -13.760 0.247 8.423 1.00 0.00 C ATOM 318 CG GLU A 24 -14.567 1.337 9.123 1.00 0.00 C ATOM 319 CD GLU A 24 -14.057 2.720 8.742 1.00 0.00 C ATOM 320 OE1 GLU A 24 -14.505 3.219 7.687 1.00 0.00 O ATOM 321 OE2 GLU A 24 -13.229 3.251 9.513 1.00 0.00 O ATOM 0 H GLU A 24 -11.976 -0.966 7.255 1.00 0.00 H new ATOM 0 HA GLU A 24 -12.017 1.397 8.896 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.844 0.355 7.342 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -14.158 -0.735 8.677 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.619 1.246 8.853 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.502 1.206 10.203 1.00 0.00 H new ATOM 328 N SER A 25 -12.025 -1.601 10.281 1.00 0.00 N ATOM 329 CA SER A 25 -11.831 -2.303 11.533 1.00 0.00 C ATOM 330 C SER A 25 -10.451 -1.990 12.093 1.00 0.00 C ATOM 331 O SER A 25 -10.318 -1.188 13.014 1.00 0.00 O ATOM 332 CB SER A 25 -11.994 -3.803 11.304 1.00 0.00 C ATOM 333 OG SER A 25 -13.315 -4.185 11.615 1.00 0.00 O ATOM 0 H SER A 25 -12.103 -2.209 9.466 1.00 0.00 H new ATOM 0 HA SER A 25 -12.577 -1.975 12.257 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.767 -4.050 10.267 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.289 -4.355 11.925 1.00 0.00 H new ATOM 0 HG SER A 25 -13.421 -5.148 11.466 1.00 0.00 H new ATOM 339 N LEU A 26 -9.420 -2.626 11.531 1.00 0.00 N ATOM 340 CA LEU A 26 -8.056 -2.413 11.974 1.00 0.00 C ATOM 341 C LEU A 26 -7.817 -0.929 12.215 1.00 0.00 C ATOM 342 O LEU A 26 -6.928 -0.556 12.976 1.00 0.00 O ATOM 343 CB LEU A 26 -7.090 -2.952 10.923 1.00 0.00 C ATOM 344 CG LEU A 26 -6.989 -4.469 11.056 1.00 0.00 C ATOM 345 CD1 LEU A 26 -6.199 -4.818 12.314 1.00 0.00 C ATOM 346 CD2 LEU A 26 -8.390 -5.066 11.154 1.00 0.00 C ATOM 0 H LEU A 26 -9.513 -3.294 10.766 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.887 -2.945 12.910 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.437 -2.686 9.924 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.107 -2.499 11.050 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.480 -4.877 10.182 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.127 -5.901 12.409 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.198 -4.392 12.245 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.707 -4.410 13.188 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.318 -6.149 11.249 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.899 -4.658 12.027 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.955 -4.817 10.256 1.00 0.00 H new ATOM 358 N ASP A 27 -8.616 -0.082 11.561 1.00 0.00 N ATOM 359 CA ASP A 27 -8.487 1.355 11.706 1.00 0.00 C ATOM 360 C ASP A 27 -7.061 1.779 11.385 1.00 0.00 C ATOM 361 O ASP A 27 -6.509 2.655 12.047 1.00 0.00 O ATOM 362 CB ASP A 27 -8.864 1.757 13.129 1.00 0.00 C ATOM 363 CG ASP A 27 -10.363 1.993 13.248 1.00 0.00 C ATOM 364 OD1 ASP A 27 -10.883 2.771 12.419 1.00 0.00 O ATOM 365 OD2 ASP A 27 -10.961 1.391 14.166 1.00 0.00 O ATOM 0 H ASP A 27 -9.358 -0.376 10.926 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.159 1.857 11.011 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.559 0.976 13.825 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.326 2.662 13.410 1.00 0.00 H new ATOM 370 N SER A 28 -6.465 1.155 10.366 1.00 0.00 N ATOM 371 CA SER A 28 -5.110 1.472 9.965 1.00 0.00 C ATOM 372 C SER A 28 -5.009 1.479 8.446 1.00 0.00 C ATOM 373 O SER A 28 -6.001 1.262 7.753 1.00 0.00 O ATOM 374 CB SER A 28 -4.150 0.450 10.566 1.00 0.00 C ATOM 375 OG SER A 28 -2.855 1.005 10.633 1.00 0.00 O ATOM 0 H SER A 28 -6.909 0.426 9.808 1.00 0.00 H new ATOM 0 HA SER A 28 -4.841 2.463 10.331 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.486 0.161 11.562 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.139 -0.455 9.959 1.00 0.00 H new ATOM 0 HG SER A 28 -2.238 0.350 11.021 1.00 0.00 H new ATOM 381 N TYR A 29 -3.804 1.727 7.928 1.00 0.00 N ATOM 382 CA TYR A 29 -3.580 1.760 6.497 1.00 0.00 C ATOM 383 C TYR A 29 -2.674 0.608 6.089 1.00 0.00 C ATOM 384 O TYR A 29 -1.608 0.417 6.668 1.00 0.00 O ATOM 385 CB TYR A 29 -2.958 3.100 6.112 1.00 0.00 C ATOM 386 CG TYR A 29 -3.738 4.292 6.612 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.868 4.733 5.913 1.00 0.00 C ATOM 388 CD2 TYR A 29 -3.331 4.957 7.775 1.00 0.00 C ATOM 389 CE1 TYR A 29 -5.591 5.839 6.377 1.00 0.00 C ATOM 390 CE2 TYR A 29 -4.054 6.062 8.239 1.00 0.00 C ATOM 391 CZ TYR A 29 -5.184 6.503 7.540 1.00 0.00 C ATOM 392 OH TYR A 29 -5.889 7.580 7.992 1.00 0.00 O ATOM 0 H TYR A 29 -2.971 1.907 8.488 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.530 1.651 5.974 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.944 3.148 6.508 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.880 3.157 5.026 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.182 4.220 5.016 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.459 4.617 8.314 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.462 6.180 5.838 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.740 6.574 9.136 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.473 7.923 8.811 1.00 0.00 H new ATOM 402 N THR A 30 -3.102 -0.163 5.086 1.00 0.00 N ATOM 403 CA THR A 30 -2.327 -1.290 4.607 1.00 0.00 C ATOM 404 C THR A 30 -2.103 -1.166 3.107 1.00 0.00 C ATOM 405 O THR A 30 -2.814 -0.427 2.429 1.00 0.00 O ATOM 406 CB THR A 30 -3.059 -2.587 4.939 1.00 0.00 C ATOM 407 OG1 THR A 30 -4.226 -2.682 4.153 1.00 0.00 O ATOM 408 CG2 THR A 30 -3.440 -2.593 6.417 1.00 0.00 C ATOM 0 H THR A 30 -3.984 -0.020 4.595 1.00 0.00 H new ATOM 0 HA THR A 30 -1.354 -1.300 5.098 1.00 0.00 H new ATOM 0 HB THR A 30 -2.408 -3.435 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.694 -1.821 4.157 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.963 -3.519 6.654 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.539 -2.519 7.025 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.091 -1.745 6.628 1.00 0.00 H new ATOM 416 N CYS A 31 -1.110 -1.893 2.591 1.00 0.00 N ATOM 417 CA CYS A 31 -0.793 -1.867 1.177 1.00 0.00 C ATOM 418 C CYS A 31 -0.794 -3.287 0.628 1.00 0.00 C ATOM 419 O CYS A 31 -0.363 -4.215 1.308 1.00 0.00 O ATOM 420 CB CYS A 31 0.568 -1.208 0.973 1.00 0.00 C ATOM 421 SG CYS A 31 0.318 0.424 0.232 1.00 0.00 S ATOM 0 H CYS A 31 -0.512 -2.509 3.143 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.544 -1.288 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.089 -1.114 1.926 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.193 -1.824 0.327 1.00 0.00 H new ATOM 426 N ASN A 32 -1.279 -3.454 -0.604 1.00 0.00 N ATOM 427 CA ASN A 32 -1.331 -4.759 -1.233 1.00 0.00 C ATOM 428 C ASN A 32 -0.267 -4.856 -2.317 1.00 0.00 C ATOM 429 O ASN A 32 -0.566 -4.706 -3.500 1.00 0.00 O ATOM 430 CB ASN A 32 -2.721 -4.984 -1.819 1.00 0.00 C ATOM 431 CG ASN A 32 -3.160 -6.431 -1.638 1.00 0.00 C ATOM 432 OD1 ASN A 32 -3.151 -7.207 -2.591 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.542 -6.792 -0.411 1.00 0.00 N ATOM 0 H ASN A 32 -1.640 -2.694 -1.181 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.133 -5.532 -0.490 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.436 -4.320 -1.334 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.718 -4.731 -2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.844 -7.750 -0.232 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.532 -6.110 0.348 1.00 0.00 H new ATOM 440 N CYS A 33 0.979 -5.107 -1.909 1.00 0.00 N ATOM 441 CA CYS A 33 2.084 -5.225 -2.839 1.00 0.00 C ATOM 442 C CYS A 33 2.134 -6.641 -3.394 1.00 0.00 C ATOM 443 O CYS A 33 1.629 -7.571 -2.769 1.00 0.00 O ATOM 444 CB CYS A 33 3.388 -4.875 -2.128 1.00 0.00 C ATOM 445 SG CYS A 33 3.399 -3.099 -1.777 1.00 0.00 S ATOM 0 H CYS A 33 1.240 -5.232 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 33 1.944 -4.533 -3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.478 -5.444 -1.202 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.242 -5.142 -2.751 1.00 0.00 H new ATOM 450 N VAL A 34 2.745 -6.805 -4.570 1.00 0.00 N ATOM 451 CA VAL A 34 2.856 -8.105 -5.200 1.00 0.00 C ATOM 452 C VAL A 34 4.032 -8.866 -4.605 1.00 0.00 C ATOM 453 O VAL A 34 4.804 -8.310 -3.827 1.00 0.00 O ATOM 454 CB VAL A 34 3.032 -7.927 -6.705 1.00 0.00 C ATOM 455 CG1 VAL A 34 2.420 -9.119 -7.434 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.334 -6.645 -7.150 1.00 0.00 C ATOM 0 H VAL A 34 3.169 -6.044 -5.100 1.00 0.00 H new ATOM 0 HA VAL A 34 1.948 -8.680 -5.020 1.00 0.00 H new ATOM 0 HB VAL A 34 4.094 -7.864 -6.942 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.546 -8.992 -8.509 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.918 -10.035 -7.116 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.358 -9.183 -7.198 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.459 -6.517 -8.225 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.272 -6.708 -6.913 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.772 -5.793 -6.630 1.00 0.00 H new ATOM 466 N ILE A 35 4.167 -10.143 -4.973 1.00 0.00 N ATOM 467 CA ILE A 35 5.247 -10.973 -4.478 1.00 0.00 C ATOM 468 C ILE A 35 6.561 -10.540 -5.111 1.00 0.00 C ATOM 469 O ILE A 35 6.622 -10.293 -6.314 1.00 0.00 O ATOM 470 CB ILE A 35 4.949 -12.436 -4.795 1.00 0.00 C ATOM 471 CG1 ILE A 35 3.686 -12.870 -4.056 1.00 0.00 C ATOM 472 CG2 ILE A 35 6.123 -13.302 -4.348 1.00 0.00 C ATOM 473 CD1 ILE A 35 3.731 -12.350 -2.622 1.00 0.00 C ATOM 0 H ILE A 35 3.534 -10.618 -5.616 1.00 0.00 H new ATOM 0 HA ILE A 35 5.333 -10.860 -3.397 1.00 0.00 H new ATOM 0 HB ILE A 35 4.799 -12.552 -5.868 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.803 -12.485 -4.566 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.606 -13.957 -4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.911 -14.347 -4.574 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.025 -12.992 -4.876 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.273 -13.186 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.829 -12.660 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.606 -12.757 -2.115 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.790 -11.262 -2.631 1.00 0.00 H new ATOM 485 N GLY A 36 7.616 -10.448 -4.298 1.00 0.00 N ATOM 486 CA GLY A 36 8.920 -10.045 -4.786 1.00 0.00 C ATOM 487 C GLY A 36 9.314 -8.701 -4.190 1.00 0.00 C ATOM 488 O GLY A 36 10.496 -8.372 -4.118 1.00 0.00 O ATOM 0 H GLY A 36 7.584 -10.649 -3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.663 -10.799 -4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.904 -9.978 -5.874 1.00 0.00 H new ATOM 492 N TYR A 37 8.318 -7.924 -3.761 1.00 0.00 N ATOM 493 CA TYR A 37 8.564 -6.621 -3.175 1.00 0.00 C ATOM 494 C TYR A 37 8.381 -6.691 -1.666 1.00 0.00 C ATOM 495 O TYR A 37 7.467 -7.352 -1.178 1.00 0.00 O ATOM 496 CB TYR A 37 7.609 -5.601 -3.789 1.00 0.00 C ATOM 497 CG TYR A 37 7.861 -5.347 -5.256 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.912 -4.512 -5.653 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.042 -5.947 -6.221 1.00 0.00 C ATOM 500 CE1 TYR A 37 9.144 -4.277 -7.013 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.274 -5.712 -7.581 1.00 0.00 C ATOM 502 CZ TYR A 37 8.325 -4.876 -7.977 1.00 0.00 C ATOM 503 OH TYR A 37 8.552 -4.647 -9.302 1.00 0.00 O ATOM 0 H TYR A 37 7.333 -8.183 -3.812 1.00 0.00 H new ATOM 0 HA TYR A 37 9.588 -6.312 -3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.585 -5.950 -3.660 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.696 -4.660 -3.245 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.544 -4.049 -4.910 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.231 -6.591 -5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.955 -3.633 -7.319 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.643 -6.175 -8.325 1.00 0.00 H new ATOM 0 HH TYR A 37 7.894 -5.139 -9.836 1.00 0.00 H new ATOM 513 N SER A 38 9.255 -6.005 -0.926 1.00 0.00 N ATOM 514 CA SER A 38 9.185 -5.991 0.521 1.00 0.00 C ATOM 515 C SER A 38 9.819 -4.715 1.058 1.00 0.00 C ATOM 516 O SER A 38 9.396 -4.192 2.086 1.00 0.00 O ATOM 517 CB SER A 38 9.896 -7.223 1.076 1.00 0.00 C ATOM 518 OG SER A 38 11.083 -7.446 0.349 1.00 0.00 O ATOM 0 H SER A 38 10.019 -5.453 -1.315 1.00 0.00 H new ATOM 0 HA SER A 38 8.142 -6.015 0.838 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.125 -7.079 2.132 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.245 -8.094 1.007 1.00 0.00 H new ATOM 0 HG SER A 38 11.541 -8.236 0.705 1.00 0.00 H new ATOM 524 N GLY A 39 10.838 -4.214 0.356 1.00 0.00 N ATOM 525 CA GLY A 39 11.522 -3.004 0.766 1.00 0.00 C ATOM 526 C GLY A 39 10.515 -1.960 1.229 1.00 0.00 C ATOM 527 O GLY A 39 9.345 -2.013 0.857 1.00 0.00 O ATOM 0 H GLY A 39 11.202 -4.635 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.221 -3.228 1.572 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.109 -2.611 -0.064 1.00 0.00 H new ATOM 531 N ASP A 40 10.975 -1.009 2.045 1.00 0.00 N ATOM 532 CA ASP A 40 10.116 0.040 2.556 1.00 0.00 C ATOM 533 C ASP A 40 9.162 0.502 1.464 1.00 0.00 C ATOM 534 O ASP A 40 9.598 0.926 0.396 1.00 0.00 O ATOM 535 CB ASP A 40 10.973 1.201 3.053 1.00 0.00 C ATOM 536 CG ASP A 40 10.146 2.472 3.179 1.00 0.00 C ATOM 537 OD1 ASP A 40 9.056 2.383 3.784 1.00 0.00 O ATOM 538 OD2 ASP A 40 10.620 3.510 2.668 1.00 0.00 O ATOM 0 H ASP A 40 11.943 -0.951 2.362 1.00 0.00 H new ATOM 0 HA ASP A 40 9.526 -0.341 3.389 1.00 0.00 H new ATOM 0 HB2 ASP A 40 11.409 0.949 4.020 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.801 1.368 2.364 1.00 0.00 H new ATOM 543 N ARG A 41 7.857 0.420 1.735 1.00 0.00 N ATOM 544 CA ARG A 41 6.851 0.829 0.776 1.00 0.00 C ATOM 545 C ARG A 41 7.055 0.083 -0.535 1.00 0.00 C ATOM 546 O ARG A 41 6.881 0.654 -1.610 1.00 0.00 O ATOM 547 CB ARG A 41 6.938 2.336 0.558 1.00 0.00 C ATOM 548 CG ARG A 41 6.548 3.059 1.845 1.00 0.00 C ATOM 549 CD ARG A 41 7.125 4.472 1.830 1.00 0.00 C ATOM 550 NE ARG A 41 6.624 5.232 0.685 1.00 0.00 N ATOM 551 CZ ARG A 41 7.057 6.465 0.387 1.00 0.00 C ATOM 552 NH1 ARG A 41 7.988 7.051 1.151 1.00 0.00 N ATOM 553 NH2 ARG A 41 6.558 7.111 -0.676 1.00 0.00 N ATOM 0 H ARG A 41 7.480 0.072 2.617 1.00 0.00 H new ATOM 0 HA ARG A 41 5.860 0.588 1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.950 2.614 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.277 2.636 -0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.463 3.099 1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.922 2.511 2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.862 4.986 2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.213 4.424 1.791 1.00 0.00 H new ATOM 0 HE ARG A 41 5.915 4.806 0.088 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.368 6.559 1.960 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.317 7.989 0.924 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.849 6.664 -1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.887 8.049 -0.903 1.00 0.00 H new ATOM 567 N CYS A 42 7.424 -1.197 -0.444 1.00 0.00 N ATOM 568 CA CYS A 42 7.649 -2.018 -1.617 1.00 0.00 C ATOM 569 C CYS A 42 8.469 -1.238 -2.635 1.00 0.00 C ATOM 570 O CYS A 42 8.286 -1.405 -3.839 1.00 0.00 O ATOM 571 CB CYS A 42 6.306 -2.437 -2.210 1.00 0.00 C ATOM 572 SG CYS A 42 5.159 -2.791 -0.855 1.00 0.00 S ATOM 0 H CYS A 42 7.572 -1.682 0.441 1.00 0.00 H new ATOM 0 HA CYS A 42 8.203 -2.915 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.909 -1.644 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.429 -3.318 -2.840 1.00 0.00 H new ATOM 577 N GLU A 43 9.375 -0.385 -2.151 1.00 0.00 N ATOM 578 CA GLU A 43 10.215 0.410 -3.023 1.00 0.00 C ATOM 579 C GLU A 43 11.259 -0.475 -3.689 1.00 0.00 C ATOM 580 O GLU A 43 11.442 -0.422 -4.903 1.00 0.00 O ATOM 581 CB GLU A 43 10.883 1.518 -2.212 1.00 0.00 C ATOM 582 CG GLU A 43 11.947 2.201 -3.065 1.00 0.00 C ATOM 583 CD GLU A 43 11.307 3.064 -4.144 1.00 0.00 C ATOM 584 OE1 GLU A 43 10.820 2.470 -5.130 1.00 0.00 O ATOM 585 OE2 GLU A 43 11.318 4.300 -3.962 1.00 0.00 O ATOM 0 H GLU A 43 9.539 -0.233 -1.156 1.00 0.00 H new ATOM 0 HA GLU A 43 9.605 0.864 -3.804 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.139 2.246 -1.888 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.335 1.102 -1.312 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.586 2.817 -2.432 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.586 1.449 -3.527 1.00 0.00 H new ATOM 592 N HIS A 44 11.946 -1.294 -2.888 1.00 0.00 N ATOM 593 CA HIS A 44 12.967 -2.184 -3.403 1.00 0.00 C ATOM 594 C HIS A 44 12.322 -3.441 -3.968 1.00 0.00 C ATOM 595 O HIS A 44 11.288 -3.888 -3.477 1.00 0.00 O ATOM 596 CB HIS A 44 13.945 -2.534 -2.285 1.00 0.00 C ATOM 597 CG HIS A 44 14.577 -3.886 -2.470 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.771 -4.144 -3.104 1.00 0.00 N ATOM 599 CD2 HIS A 44 14.068 -5.081 -2.037 1.00 0.00 C ATOM 600 CE1 HIS A 44 15.973 -5.473 -3.052 1.00 0.00 C ATOM 601 NE2 HIS A 44 14.963 -6.087 -2.412 1.00 0.00 N ATOM 0 H HIS A 44 11.807 -1.352 -1.879 1.00 0.00 H new ATOM 0 HA HIS A 44 13.513 -1.690 -4.206 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.726 -1.775 -2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.422 -2.510 -1.329 1.00 0.00 H new ATOM 0 HD2 HIS A 44 13.141 -5.221 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.832 -5.979 -3.469 1.00 0.00 H new ATOM 0 HE2 HIS A 44 14.869 -7.087 -2.235 1.00 0.00 H new ATOM 609 N ALA A 45 12.939 -4.013 -5.006 1.00 0.00 N ATOM 610 CA ALA A 45 12.424 -5.214 -5.634 1.00 0.00 C ATOM 611 C ALA A 45 13.301 -6.403 -5.268 1.00 0.00 C ATOM 612 O ALA A 45 14.524 -6.290 -5.242 1.00 0.00 O ATOM 613 CB ALA A 45 12.382 -5.017 -7.146 1.00 0.00 C ATOM 0 H ALA A 45 13.798 -3.656 -5.424 1.00 0.00 H new ATOM 0 HA ALA A 45 11.413 -5.411 -5.279 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.995 -5.919 -7.620 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.733 -4.175 -7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.388 -4.816 -7.515 1.00 0.00 H new