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 -26:sc= 0.0709 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= -0.475 X(o=-0.48,f=-0.76) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.839 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0308 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.207 K(o=-0.21,f=-0.81) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc=-0.00989 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -3.886 11.679 -0.823 1.00 0.00 N ATOM 95 CA SER A 8 -2.886 11.915 -1.845 1.00 0.00 C ATOM 96 C SER A 8 -1.871 12.936 -1.349 1.00 0.00 C ATOM 97 O SER A 8 -1.433 13.799 -2.106 1.00 0.00 O ATOM 98 CB SER A 8 -3.568 12.405 -3.119 1.00 0.00 C ATOM 99 OG SER A 8 -4.219 13.629 -2.862 1.00 0.00 O ATOM 0 HA SER A 8 -2.359 10.986 -2.065 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.832 12.532 -3.913 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.288 11.664 -3.467 1.00 0.00 H new ATOM 0 HG SER A 8 -4.447 13.685 -1.910 1.00 0.00 H new ATOM 105 N SER A 9 -1.498 12.834 -0.071 1.00 0.00 N ATOM 106 CA SER A 9 -0.538 13.745 0.518 1.00 0.00 C ATOM 107 C SER A 9 0.611 12.958 1.134 1.00 0.00 C ATOM 108 O SER A 9 1.549 13.542 1.672 1.00 0.00 O ATOM 109 CB SER A 9 -1.232 14.602 1.573 1.00 0.00 C ATOM 110 OG SER A 9 -1.730 13.773 2.599 1.00 0.00 O ATOM 0 H SER A 9 -1.853 12.124 0.570 1.00 0.00 H new ATOM 0 HA SER A 9 -0.132 14.399 -0.254 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.531 15.328 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.047 15.167 1.120 1.00 0.00 H new ATOM 0 HG SER A 9 -2.174 14.323 3.277 1.00 0.00 H new ATOM 116 N TYR A 10 0.535 11.628 1.051 1.00 0.00 N ATOM 117 CA TYR A 10 1.566 10.770 1.599 1.00 0.00 C ATOM 118 C TYR A 10 2.795 10.802 0.702 1.00 0.00 C ATOM 119 O TYR A 10 3.879 10.396 1.115 1.00 0.00 O ATOM 120 CB TYR A 10 1.027 9.348 1.727 1.00 0.00 C ATOM 121 CG TYR A 10 0.567 9.001 3.123 1.00 0.00 C ATOM 122 CD1 TYR A 10 -0.178 9.925 3.865 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.887 7.754 3.675 1.00 0.00 C ATOM 124 CE1 TYR A 10 -0.604 9.603 5.158 1.00 0.00 C ATOM 125 CE2 TYR A 10 0.460 7.432 4.969 1.00 0.00 C ATOM 126 CZ TYR A 10 -0.285 8.356 5.711 1.00 0.00 C ATOM 127 OH TYR A 10 -0.701 8.042 6.971 1.00 0.00 O ATOM 0 H TYR A 10 -0.236 11.129 0.607 1.00 0.00 H new ATOM 0 HA TYR A 10 1.854 11.127 2.588 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.194 9.220 1.036 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.803 8.645 1.424 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.424 10.887 3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.463 7.041 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.179 10.316 5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.706 6.470 5.395 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.396 7.139 7.201 1.00 0.00 H new ATOM 137 N ASP A 11 2.624 11.288 -0.529 1.00 0.00 N ATOM 138 CA ASP A 11 3.717 11.371 -1.477 1.00 0.00 C ATOM 139 C ASP A 11 3.994 9.994 -2.064 1.00 0.00 C ATOM 140 O ASP A 11 5.068 9.433 -1.858 1.00 0.00 O ATOM 141 CB ASP A 11 4.957 11.920 -0.776 1.00 0.00 C ATOM 142 CG ASP A 11 5.906 12.564 -1.776 1.00 0.00 C ATOM 143 OD1 ASP A 11 6.513 11.800 -2.557 1.00 0.00 O ATOM 144 OD2 ASP A 11 6.007 13.810 -1.740 1.00 0.00 O ATOM 0 H ASP A 11 1.732 11.629 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 11 3.449 12.044 -2.291 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.661 12.653 -0.026 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.469 11.114 -0.250 1.00 0.00 H new ATOM 149 N GLY A 12 3.022 9.449 -2.798 1.00 0.00 N ATOM 150 CA GLY A 12 3.170 8.143 -3.408 1.00 0.00 C ATOM 151 C GLY A 12 3.941 7.213 -2.482 1.00 0.00 C ATOM 152 O GLY A 12 5.003 6.711 -2.844 1.00 0.00 O ATOM 0 H GLY A 12 2.125 9.900 -2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.188 7.721 -3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.693 8.236 -4.360 1.00 0.00 H new ATOM 156 N TYR A 13 3.402 6.984 -1.283 1.00 0.00 N ATOM 157 CA TYR A 13 4.041 6.119 -0.312 1.00 0.00 C ATOM 158 C TYR A 13 4.215 4.725 -0.897 1.00 0.00 C ATOM 159 O TYR A 13 5.339 4.271 -1.100 1.00 0.00 O ATOM 160 CB TYR A 13 3.197 6.071 0.958 1.00 0.00 C ATOM 161 CG TYR A 13 3.880 5.375 2.111 1.00 0.00 C ATOM 162 CD1 TYR A 13 5.097 5.864 2.601 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.297 4.241 2.690 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.731 5.219 3.670 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.931 3.596 3.758 1.00 0.00 C ATOM 166 CZ TYR A 13 5.148 4.085 4.248 1.00 0.00 C ATOM 167 OH TYR A 13 5.766 3.456 5.289 1.00 0.00 O ATOM 0 H TYR A 13 2.521 7.391 -0.968 1.00 0.00 H new ATOM 0 HA TYR A 13 5.027 6.512 -0.063 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.946 7.089 1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.258 5.561 0.741 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.547 6.739 2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.358 3.864 2.312 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.670 5.596 4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.482 2.721 4.204 1.00 0.00 H new ATOM 0 HH TYR A 13 5.228 2.688 5.573 1.00 0.00 H new ATOM 177 N CYS A 14 3.098 4.047 -1.169 1.00 0.00 N ATOM 178 CA CYS A 14 3.126 2.711 -1.730 1.00 0.00 C ATOM 179 C CYS A 14 3.734 2.757 -3.125 1.00 0.00 C ATOM 180 O CYS A 14 3.333 3.574 -3.950 1.00 0.00 O ATOM 181 CB CYS A 14 1.708 2.149 -1.775 1.00 0.00 C ATOM 182 SG CYS A 14 0.669 3.100 -0.638 1.00 0.00 S ATOM 0 H CYS A 14 2.160 4.412 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 14 3.739 2.060 -1.107 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.311 2.207 -2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.710 1.096 -1.494 1.00 0.00 H new ATOM 187 N LEU A 15 4.704 1.877 -3.387 1.00 0.00 N ATOM 188 CA LEU A 15 5.359 1.823 -4.678 1.00 0.00 C ATOM 189 C LEU A 15 5.172 0.444 -5.295 1.00 0.00 C ATOM 190 O LEU A 15 4.718 -0.481 -4.627 1.00 0.00 O ATOM 191 CB LEU A 15 6.842 2.143 -4.509 1.00 0.00 C ATOM 192 CG LEU A 15 7.031 3.049 -3.296 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.486 2.989 -2.838 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.675 4.484 -3.672 1.00 0.00 C ATOM 0 H LEU A 15 5.048 1.193 -2.713 1.00 0.00 H new ATOM 0 HA LEU A 15 4.915 2.561 -5.346 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.411 1.222 -4.381 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.224 2.632 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 15 6.381 2.714 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.622 3.636 -1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.741 1.964 -2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.136 3.324 -3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.810 5.131 -2.805 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.324 4.820 -4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.636 4.527 -3.999 1.00 0.00 H new ATOM 206 N ASN A 16 5.526 0.310 -6.576 1.00 0.00 N ATOM 207 CA ASN A 16 5.396 -0.953 -7.274 1.00 0.00 C ATOM 208 C ASN A 16 4.002 -1.526 -7.057 1.00 0.00 C ATOM 209 O ASN A 16 3.777 -2.284 -6.117 1.00 0.00 O ATOM 210 CB ASN A 16 6.462 -1.922 -6.771 1.00 0.00 C ATOM 211 CG ASN A 16 7.852 -1.470 -7.197 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.169 -1.468 -8.384 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.680 -1.083 -6.224 1.00 0.00 N ATOM 0 H ASN A 16 5.905 1.068 -7.144 1.00 0.00 H new ATOM 0 HA ASN A 16 5.539 -0.796 -8.343 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.414 -1.989 -5.684 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.265 -2.921 -7.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.623 -0.768 -6.452 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.370 -1.103 -5.253 1.00 0.00 H new ATOM 220 N GLY A 17 3.064 -1.159 -7.933 1.00 0.00 N ATOM 221 CA GLY A 17 1.700 -1.638 -7.832 1.00 0.00 C ATOM 222 C GLY A 17 1.145 -1.360 -6.441 1.00 0.00 C ATOM 223 O GLY A 17 0.816 -2.286 -5.703 1.00 0.00 O ATOM 0 H GLY A 17 3.233 -0.530 -8.718 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.079 -1.150 -8.583 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.667 -2.708 -8.037 1.00 0.00 H new ATOM 227 N GLY A 18 1.044 -0.078 -6.085 1.00 0.00 N ATOM 228 CA GLY A 18 0.531 0.313 -4.787 1.00 0.00 C ATOM 229 C GLY A 18 -0.955 0.631 -4.880 1.00 0.00 C ATOM 230 O GLY A 18 -1.334 1.750 -5.219 1.00 0.00 O ATOM 0 H GLY A 18 1.313 0.702 -6.684 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.694 -0.489 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.074 1.184 -4.421 1.00 0.00 H new ATOM 234 N VAL A 19 -1.796 -0.360 -4.578 1.00 0.00 N ATOM 235 CA VAL A 19 -3.234 -0.185 -4.629 1.00 0.00 C ATOM 236 C VAL A 19 -3.755 0.196 -3.250 1.00 0.00 C ATOM 237 O VAL A 19 -3.566 -0.545 -2.288 1.00 0.00 O ATOM 238 CB VAL A 19 -3.886 -1.476 -5.116 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.402 -1.365 -4.976 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.527 -1.705 -6.581 1.00 0.00 C ATOM 0 H VAL A 19 -1.496 -1.293 -4.295 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.483 0.616 -5.325 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.526 -2.313 -4.518 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.868 -2.287 -5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.660 -1.200 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.762 -0.528 -5.574 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.992 -2.627 -6.930 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.887 -0.868 -7.179 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.445 -1.784 -6.682 1.00 0.00 H new ATOM 250 N CYS A 20 -4.412 1.354 -3.158 1.00 0.00 N ATOM 251 CA CYS A 20 -4.959 1.830 -1.904 1.00 0.00 C ATOM 252 C CYS A 20 -5.870 0.766 -1.308 1.00 0.00 C ATOM 253 O CYS A 20 -6.472 -0.017 -2.040 1.00 0.00 O ATOM 254 CB CYS A 20 -5.725 3.128 -2.142 1.00 0.00 C ATOM 255 SG CYS A 20 -6.759 3.467 -0.696 1.00 0.00 S ATOM 0 H CYS A 20 -4.574 1.977 -3.949 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.151 2.028 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.030 3.951 -2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.342 3.044 -3.036 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.417 4.572 -0.883 1.00 0.00 H new ATOM 260 N MET A 21 -5.971 0.737 0.023 1.00 0.00 N ATOM 261 CA MET A 21 -6.807 -0.232 0.703 1.00 0.00 C ATOM 262 C MET A 21 -6.994 0.176 2.157 1.00 0.00 C ATOM 263 O MET A 21 -6.141 -0.096 2.999 1.00 0.00 O ATOM 264 CB MET A 21 -6.163 -1.612 0.609 1.00 0.00 C ATOM 265 CG MET A 21 -7.242 -2.686 0.719 1.00 0.00 C ATOM 266 SD MET A 21 -8.544 -2.300 1.915 1.00 0.00 S ATOM 267 CE MET A 21 -9.354 -3.916 1.993 1.00 0.00 C ATOM 0 H MET A 21 -5.479 1.379 0.645 1.00 0.00 H new ATOM 0 HA MET A 21 -7.787 -0.268 0.228 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.630 -1.713 -0.336 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.428 -1.737 1.404 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.695 -2.833 -0.261 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.774 -3.630 0.999 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.191 -3.870 2.689 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.720 -4.188 1.003 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.639 -4.665 2.334 1.00 0.00 H new ATOM 277 N HIS A 22 -8.119 0.832 2.453 1.00 0.00 N ATOM 278 CA HIS A 22 -8.411 1.275 3.802 1.00 0.00 C ATOM 279 C HIS A 22 -9.062 0.146 4.589 1.00 0.00 C ATOM 280 O HIS A 22 -10.132 -0.334 4.222 1.00 0.00 O ATOM 281 CB HIS A 22 -9.326 2.495 3.748 1.00 0.00 C ATOM 282 CG HIS A 22 -10.089 2.704 5.027 1.00 0.00 C ATOM 283 ND1 HIS A 22 -11.455 2.826 5.147 1.00 0.00 N ATOM 284 CD2 HIS A 22 -9.550 2.807 6.281 1.00 0.00 C ATOM 285 CE1 HIS A 22 -11.728 2.999 6.453 1.00 0.00 C ATOM 286 NE2 HIS A 22 -10.600 2.996 7.184 1.00 0.00 N ATOM 0 H HIS A 22 -8.839 1.064 1.769 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.485 1.553 4.306 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.730 3.382 3.536 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.030 2.380 2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.500 2.752 6.529 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -12.721 3.124 6.860 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.525 3.109 8.195 1.00 0.00 H new ATOM 294 N ILE A 23 -8.411 -0.276 5.676 1.00 0.00 N ATOM 295 CA ILE A 23 -8.926 -1.342 6.511 1.00 0.00 C ATOM 296 C ILE A 23 -9.823 -0.760 7.595 1.00 0.00 C ATOM 297 O ILE A 23 -9.449 0.202 8.262 1.00 0.00 O ATOM 298 CB ILE A 23 -7.762 -2.112 7.128 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.845 -2.623 6.020 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.301 -3.295 7.928 1.00 0.00 C ATOM 301 CD1 ILE A 23 -5.975 -3.753 6.561 1.00 0.00 C ATOM 0 H ILE A 23 -7.522 0.112 5.992 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.518 -2.029 5.907 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.200 -1.452 7.789 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.438 -2.978 5.177 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.218 -1.812 5.649 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.470 -3.845 8.369 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.956 -2.931 8.720 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.863 -3.955 7.267 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.320 -4.118 5.770 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.372 -3.383 7.390 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.611 -4.567 6.910 1.00 0.00 H new ATOM 313 N GLU A 24 -11.011 -1.345 7.768 1.00 0.00 N ATOM 314 CA GLU A 24 -11.950 -0.880 8.769 1.00 0.00 C ATOM 315 C GLU A 24 -11.538 -1.388 10.144 1.00 0.00 C ATOM 316 O GLU A 24 -11.627 -0.661 11.130 1.00 0.00 O ATOM 317 CB GLU A 24 -13.353 -1.364 8.412 1.00 0.00 C ATOM 318 CG GLU A 24 -14.385 -0.529 9.163 1.00 0.00 C ATOM 319 CD GLU A 24 -14.431 0.893 8.624 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.627 1.713 9.118 1.00 0.00 O ATOM 321 OE2 GLU A 24 -15.270 1.134 7.729 1.00 0.00 O ATOM 0 H GLU A 24 -11.338 -2.142 7.222 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.949 0.210 8.793 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.515 -1.282 7.337 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.463 -2.417 8.671 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.369 -0.989 9.069 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.141 -0.512 10.225 1.00 0.00 H new ATOM 328 N SER A 25 -11.086 -2.643 10.205 1.00 0.00 N ATOM 329 CA SER A 25 -10.661 -3.241 11.455 1.00 0.00 C ATOM 330 C SER A 25 -9.418 -2.531 11.971 1.00 0.00 C ATOM 331 O SER A 25 -9.497 -1.728 12.898 1.00 0.00 O ATOM 332 CB SER A 25 -10.386 -4.726 11.239 1.00 0.00 C ATOM 333 OG SER A 25 -11.532 -5.471 11.588 1.00 0.00 O ATOM 0 H SER A 25 -11.008 -3.259 9.396 1.00 0.00 H new ATOM 0 HA SER A 25 -11.450 -3.135 12.200 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.122 -4.910 10.198 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.536 -5.041 11.844 1.00 0.00 H new ATOM 0 HG SER A 25 -11.357 -6.425 11.448 1.00 0.00 H new ATOM 339 N LEU A 26 -8.266 -2.829 11.366 1.00 0.00 N ATOM 340 CA LEU A 26 -7.012 -2.220 11.765 1.00 0.00 C ATOM 341 C LEU A 26 -7.207 -0.724 11.967 1.00 0.00 C ATOM 342 O LEU A 26 -6.463 -0.094 12.717 1.00 0.00 O ATOM 343 CB LEU A 26 -5.955 -2.488 10.698 1.00 0.00 C ATOM 344 CG LEU A 26 -5.352 -3.872 10.916 1.00 0.00 C ATOM 345 CD1 LEU A 26 -4.772 -3.958 12.325 1.00 0.00 C ATOM 346 CD2 LEU A 26 -6.436 -4.932 10.745 1.00 0.00 C ATOM 0 H LEU A 26 -8.184 -3.492 10.595 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.676 -2.653 12.707 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.401 -2.426 9.705 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.175 -1.728 10.745 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.560 -4.043 10.187 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.341 -4.947 12.481 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.997 -3.201 12.446 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.563 -3.788 13.055 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.005 -5.921 10.901 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.229 -4.763 11.474 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.849 -4.871 9.738 1.00 0.00 H new ATOM 358 N ASP A 27 -8.211 -0.155 11.297 1.00 0.00 N ATOM 359 CA ASP A 27 -8.497 1.261 11.405 1.00 0.00 C ATOM 360 C ASP A 27 -7.268 2.067 11.011 1.00 0.00 C ATOM 361 O ASP A 27 -6.952 3.070 11.646 1.00 0.00 O ATOM 362 CB ASP A 27 -8.921 1.585 12.835 1.00 0.00 C ATOM 363 CG ASP A 27 -10.387 1.242 13.058 1.00 0.00 C ATOM 364 OD1 ASP A 27 -11.209 1.699 12.234 1.00 0.00 O ATOM 365 OD2 ASP A 27 -10.659 0.530 14.049 1.00 0.00 O ATOM 0 H ASP A 27 -8.838 -0.663 10.673 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.311 1.525 10.730 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.302 1.027 13.537 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.756 2.644 13.036 1.00 0.00 H new ATOM 370 N SER A 28 -6.573 1.624 9.960 1.00 0.00 N ATOM 371 CA SER A 28 -5.385 2.306 9.489 1.00 0.00 C ATOM 372 C SER A 28 -5.355 2.299 7.967 1.00 0.00 C ATOM 373 O SER A 28 -6.277 1.799 7.326 1.00 0.00 O ATOM 374 CB SER A 28 -4.146 1.619 10.057 1.00 0.00 C ATOM 375 OG SER A 28 -3.058 2.516 10.030 1.00 0.00 O ATOM 0 H SER A 28 -6.821 0.793 9.424 1.00 0.00 H new ATOM 0 HA SER A 28 -5.398 3.342 9.828 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.335 1.291 11.079 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.911 0.728 9.474 1.00 0.00 H new ATOM 0 HG SER A 28 -2.262 2.076 10.396 1.00 0.00 H new ATOM 381 N TYR A 29 -4.289 2.857 7.388 1.00 0.00 N ATOM 382 CA TYR A 29 -4.145 2.913 5.948 1.00 0.00 C ATOM 383 C TYR A 29 -2.940 2.088 5.517 1.00 0.00 C ATOM 384 O TYR A 29 -1.820 2.346 5.950 1.00 0.00 O ATOM 385 CB TYR A 29 -3.989 4.366 5.509 1.00 0.00 C ATOM 386 CG TYR A 29 -5.092 5.268 6.010 1.00 0.00 C ATOM 387 CD1 TYR A 29 -6.339 5.270 5.373 1.00 0.00 C ATOM 388 CD2 TYR A 29 -4.868 6.103 7.112 1.00 0.00 C ATOM 389 CE1 TYR A 29 -7.361 6.105 5.838 1.00 0.00 C ATOM 390 CE2 TYR A 29 -5.890 6.938 7.577 1.00 0.00 C ATOM 391 CZ TYR A 29 -7.137 6.939 6.940 1.00 0.00 C ATOM 392 OH TYR A 29 -8.134 7.753 7.393 1.00 0.00 O ATOM 0 H TYR A 29 -3.515 3.275 7.904 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.034 2.497 5.474 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.031 4.744 5.866 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.963 4.408 4.420 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -6.512 4.627 4.523 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.906 6.102 7.603 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -8.323 6.106 5.347 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.717 7.582 8.427 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.813 8.265 8.165 1.00 0.00 H new ATOM 402 N THR A 30 -3.174 1.091 4.660 1.00 0.00 N ATOM 403 CA THR A 30 -2.108 0.237 4.176 1.00 0.00 C ATOM 404 C THR A 30 -2.204 0.093 2.664 1.00 0.00 C ATOM 405 O THR A 30 -3.240 0.389 2.074 1.00 0.00 O ATOM 406 CB THR A 30 -2.201 -1.125 4.857 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.254 -1.866 4.282 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.469 -0.933 6.347 1.00 0.00 C ATOM 0 H THR A 30 -4.097 0.862 4.292 1.00 0.00 H new ATOM 0 HA THR A 30 -1.143 0.684 4.415 1.00 0.00 H new ATOM 0 HB THR A 30 -1.262 -1.662 4.724 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.314 -2.742 4.718 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.535 -1.906 6.833 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.656 -0.360 6.792 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.408 -0.395 6.482 1.00 0.00 H new ATOM 416 N CYS A 31 -1.117 -0.366 2.039 1.00 0.00 N ATOM 417 CA CYS A 31 -1.078 -0.551 0.603 1.00 0.00 C ATOM 418 C CYS A 31 -0.983 -2.036 0.283 1.00 0.00 C ATOM 419 O CYS A 31 -0.371 -2.795 1.031 1.00 0.00 O ATOM 420 CB CYS A 31 0.116 0.205 0.025 1.00 0.00 C ATOM 421 SG CYS A 31 0.242 1.809 0.853 1.00 0.00 S ATOM 0 H CYS A 31 -0.251 -0.615 2.517 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.990 -0.157 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.032 -0.368 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.008 0.343 -1.049 1.00 0.00 H new ATOM 426 N ASN A 32 -1.592 -2.451 -0.831 1.00 0.00 N ATOM 427 CA ASN A 32 -1.570 -3.841 -1.240 1.00 0.00 C ATOM 428 C ASN A 32 -0.446 -4.071 -2.240 1.00 0.00 C ATOM 429 O ASN A 32 -0.614 -3.830 -3.433 1.00 0.00 O ATOM 430 CB ASN A 32 -2.920 -4.211 -1.849 1.00 0.00 C ATOM 431 CG ASN A 32 -3.349 -5.605 -1.412 1.00 0.00 C ATOM 432 OD1 ASN A 32 -3.209 -5.961 -0.244 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.875 -6.392 -2.353 1.00 0.00 N ATOM 0 H ASN A 32 -2.105 -1.835 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.389 -4.475 -0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.672 -3.483 -1.546 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.857 -4.170 -2.936 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.182 -7.335 -2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.970 -6.050 -3.309 1.00 0.00 H new ATOM 440 N CYS A 33 0.703 -4.540 -1.748 1.00 0.00 N ATOM 441 CA CYS A 33 1.850 -4.803 -2.593 1.00 0.00 C ATOM 442 C CYS A 33 1.775 -6.226 -3.127 1.00 0.00 C ATOM 443 O CYS A 33 1.196 -7.100 -2.484 1.00 0.00 O ATOM 444 CB CYS A 33 3.132 -4.592 -1.791 1.00 0.00 C ATOM 445 SG CYS A 33 3.303 -2.828 -1.422 1.00 0.00 S ATOM 0 H CYS A 33 0.855 -4.744 -0.760 1.00 0.00 H new ATOM 0 HA CYS A 33 1.852 -4.116 -3.439 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.099 -5.170 -0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.994 -4.945 -2.357 1.00 0.00 H new ATOM 450 N VAL A 34 2.360 -6.458 -4.304 1.00 0.00 N ATOM 451 CA VAL A 34 2.354 -7.772 -4.915 1.00 0.00 C ATOM 452 C VAL A 34 3.481 -8.615 -4.334 1.00 0.00 C ATOM 453 O VAL A 34 4.324 -8.106 -3.599 1.00 0.00 O ATOM 454 CB VAL A 34 2.508 -7.630 -6.426 1.00 0.00 C ATOM 455 CG1 VAL A 34 1.783 -8.778 -7.122 1.00 0.00 C ATOM 456 CG2 VAL A 34 1.907 -6.302 -6.876 1.00 0.00 C ATOM 0 H VAL A 34 2.844 -5.744 -4.848 1.00 0.00 H new ATOM 0 HA VAL A 34 1.408 -8.271 -4.705 1.00 0.00 H new ATOM 0 HB VAL A 34 3.566 -7.657 -6.687 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.893 -8.676 -8.202 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.212 -9.727 -6.801 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.725 -8.752 -6.861 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.017 -6.200 -7.956 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.849 -6.274 -6.615 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.425 -5.481 -6.380 1.00 0.00 H new ATOM 466 N ILE A 35 3.493 -9.908 -4.666 1.00 0.00 N ATOM 467 CA ILE A 35 4.515 -10.814 -4.180 1.00 0.00 C ATOM 468 C ILE A 35 5.831 -10.535 -4.891 1.00 0.00 C ATOM 469 O ILE A 35 5.857 -10.354 -6.106 1.00 0.00 O ATOM 470 CB ILE A 35 4.068 -12.255 -4.413 1.00 0.00 C ATOM 471 CG1 ILE A 35 2.802 -12.532 -3.607 1.00 0.00 C ATOM 472 CG2 ILE A 35 5.173 -13.208 -3.967 1.00 0.00 C ATOM 473 CD1 ILE A 35 2.959 -11.960 -2.201 1.00 0.00 C ATOM 0 H ILE A 35 2.799 -10.345 -5.273 1.00 0.00 H new ATOM 0 HA ILE A 35 4.664 -10.662 -3.111 1.00 0.00 H new ATOM 0 HB ILE A 35 3.864 -12.405 -5.473 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.939 -12.084 -4.099 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.618 -13.605 -3.556 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.855 -14.237 -4.133 1.00 0.00 H new ATOM 0 HG22 ILE A 35 6.078 -13.011 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.377 -13.058 -2.907 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.055 -12.158 -1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.812 -12.429 -1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.122 -10.884 -2.262 1.00 0.00 H new ATOM 485 N GLY A 36 6.928 -10.501 -4.130 1.00 0.00 N ATOM 486 CA GLY A 36 8.238 -10.244 -4.694 1.00 0.00 C ATOM 487 C GLY A 36 8.691 -8.831 -4.352 1.00 0.00 C ATOM 488 O GLY A 36 9.885 -8.541 -4.352 1.00 0.00 O ATOM 0 H GLY A 36 6.926 -10.650 -3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.956 -10.967 -4.308 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.207 -10.372 -5.776 1.00 0.00 H new ATOM 492 N TYR A 37 7.731 -7.951 -4.059 1.00 0.00 N ATOM 493 CA TYR A 37 8.035 -6.576 -3.719 1.00 0.00 C ATOM 494 C TYR A 37 7.957 -6.387 -2.211 1.00 0.00 C ATOM 495 O TYR A 37 6.904 -6.593 -1.610 1.00 0.00 O ATOM 496 CB TYR A 37 7.055 -5.649 -4.432 1.00 0.00 C ATOM 497 CG TYR A 37 7.329 -5.502 -5.909 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.386 -4.695 -6.347 1.00 0.00 C ATOM 499 CD2 TYR A 37 6.528 -6.172 -6.840 1.00 0.00 C ATOM 500 CE1 TYR A 37 8.640 -4.558 -7.717 1.00 0.00 C ATOM 501 CE2 TYR A 37 6.782 -6.035 -8.210 1.00 0.00 C ATOM 502 CZ TYR A 37 7.839 -5.228 -8.649 1.00 0.00 C ATOM 503 OH TYR A 37 8.086 -5.095 -9.983 1.00 0.00 O ATOM 0 H TYR A 37 6.736 -8.176 -4.053 1.00 0.00 H new ATOM 0 HA TYR A 37 9.047 -6.332 -4.043 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.043 -6.029 -4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.092 -4.665 -3.964 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.005 -4.178 -5.628 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.713 -6.795 -6.502 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.455 -3.935 -8.055 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.163 -6.552 -8.928 1.00 0.00 H new ATOM 0 HH TYR A 37 7.438 -5.627 -10.490 1.00 0.00 H new ATOM 513 N SER A 38 9.076 -5.994 -1.598 1.00 0.00 N ATOM 514 CA SER A 38 9.127 -5.779 -0.166 1.00 0.00 C ATOM 515 C SER A 38 10.030 -4.594 0.146 1.00 0.00 C ATOM 516 O SER A 38 10.257 -3.739 -0.707 1.00 0.00 O ATOM 517 CB SER A 38 9.638 -7.044 0.519 1.00 0.00 C ATOM 518 OG SER A 38 11.023 -7.175 0.290 1.00 0.00 O ATOM 0 H SER A 38 9.957 -5.820 -2.081 1.00 0.00 H new ATOM 0 HA SER A 38 8.128 -5.557 0.209 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.438 -6.997 1.590 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.111 -7.917 0.135 1.00 0.00 H new ATOM 0 HG SER A 38 11.352 -7.986 0.731 1.00 0.00 H new ATOM 524 N GLY A 39 10.548 -4.546 1.376 1.00 0.00 N ATOM 525 CA GLY A 39 11.423 -3.468 1.791 1.00 0.00 C ATOM 526 C GLY A 39 10.605 -2.236 2.154 1.00 0.00 C ATOM 527 O GLY A 39 9.377 -2.284 2.174 1.00 0.00 O ATOM 0 H GLY A 39 10.371 -5.246 2.096 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.019 -3.783 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.120 -3.227 0.989 1.00 0.00 H new ATOM 531 N ASP A 40 11.292 -1.128 2.442 1.00 0.00 N ATOM 532 CA ASP A 40 10.631 0.110 2.803 1.00 0.00 C ATOM 533 C ASP A 40 9.693 0.538 1.684 1.00 0.00 C ATOM 534 O ASP A 40 10.144 0.965 0.623 1.00 0.00 O ATOM 535 CB ASP A 40 11.679 1.186 3.073 1.00 0.00 C ATOM 536 CG ASP A 40 11.476 1.810 4.446 1.00 0.00 C ATOM 537 OD1 ASP A 40 10.481 2.553 4.590 1.00 0.00 O ATOM 538 OD2 ASP A 40 12.319 1.533 5.326 1.00 0.00 O ATOM 0 H ASP A 40 12.310 -1.072 2.430 1.00 0.00 H new ATOM 0 HA ASP A 40 10.041 -0.038 3.708 1.00 0.00 H new ATOM 0 HB2 ASP A 40 12.677 0.751 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 40 11.619 1.958 2.306 1.00 0.00 H new ATOM 543 N ARG A 41 8.384 0.423 1.921 1.00 0.00 N ATOM 544 CA ARG A 41 7.392 0.797 0.934 1.00 0.00 C ATOM 545 C ARG A 41 7.517 -0.101 -0.288 1.00 0.00 C ATOM 546 O ARG A 41 7.570 0.386 -1.416 1.00 0.00 O ATOM 547 CB ARG A 41 7.584 2.261 0.550 1.00 0.00 C ATOM 548 CG ARG A 41 7.536 3.127 1.806 1.00 0.00 C ATOM 549 CD ARG A 41 8.296 4.427 1.557 1.00 0.00 C ATOM 550 NE ARG A 41 7.720 5.165 0.433 1.00 0.00 N ATOM 551 CZ ARG A 41 8.239 6.313 -0.024 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.332 6.830 0.553 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.665 6.943 -1.058 1.00 0.00 N ATOM 0 H ARG A 41 7.994 0.071 2.795 1.00 0.00 H new ATOM 0 HA ARG A 41 6.393 0.673 1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.539 2.392 0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.806 2.570 -0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.501 3.343 2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.976 2.591 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.269 5.045 2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.344 4.206 1.353 1.00 0.00 H new ATOM 0 HE ARG A 41 6.888 4.790 -0.022 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.769 6.350 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.727 7.704 0.205 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.833 6.549 -1.497 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.060 7.817 -1.406 1.00 0.00 H new ATOM 567 N CYS A 42 7.563 -1.416 -0.062 1.00 0.00 N ATOM 568 CA CYS A 42 7.680 -2.378 -1.139 1.00 0.00 C ATOM 569 C CYS A 42 8.668 -1.865 -2.176 1.00 0.00 C ATOM 570 O CYS A 42 8.518 -2.136 -3.365 1.00 0.00 O ATOM 571 CB CYS A 42 6.307 -2.609 -1.766 1.00 0.00 C ATOM 572 SG CYS A 42 5.071 -2.688 -0.446 1.00 0.00 S ATOM 0 H CYS A 42 7.520 -1.833 0.868 1.00 0.00 H new ATOM 0 HA CYS A 42 8.049 -3.327 -0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.068 -1.803 -2.459 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.305 -3.535 -2.341 1.00 0.00 H new ATOM 577 N GLU A 43 9.682 -1.123 -1.725 1.00 0.00 N ATOM 578 CA GLU A 43 10.686 -0.580 -2.618 1.00 0.00 C ATOM 579 C GLU A 43 11.678 -1.668 -3.007 1.00 0.00 C ATOM 580 O GLU A 43 12.021 -1.812 -4.178 1.00 0.00 O ATOM 581 CB GLU A 43 11.400 0.582 -1.933 1.00 0.00 C ATOM 582 CG GLU A 43 12.547 1.066 -2.815 1.00 0.00 C ATOM 583 CD GLU A 43 13.627 1.738 -1.980 1.00 0.00 C ATOM 584 OE1 GLU A 43 13.433 2.930 -1.654 1.00 0.00 O ATOM 585 OE2 GLU A 43 14.627 1.049 -1.683 1.00 0.00 O ATOM 0 H GLU A 43 9.822 -0.889 -0.742 1.00 0.00 H new ATOM 0 HA GLU A 43 10.208 -0.212 -3.526 1.00 0.00 H new ATOM 0 HB2 GLU A 43 10.699 1.396 -1.750 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.782 0.266 -0.962 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.974 0.223 -3.359 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.168 1.767 -3.559 1.00 0.00 H new ATOM 592 N HIS A 44 12.139 -2.436 -2.017 1.00 0.00 N ATOM 593 CA HIS A 44 13.088 -3.504 -2.261 1.00 0.00 C ATOM 594 C HIS A 44 12.443 -4.588 -3.113 1.00 0.00 C ATOM 595 O HIS A 44 11.753 -5.463 -2.592 1.00 0.00 O ATOM 596 CB HIS A 44 13.563 -4.075 -0.928 1.00 0.00 C ATOM 597 CG HIS A 44 14.536 -5.209 -1.097 1.00 0.00 C ATOM 598 ND1 HIS A 44 14.338 -6.514 -0.706 1.00 0.00 N ATOM 599 CD2 HIS A 44 15.779 -5.129 -1.666 1.00 0.00 C ATOM 600 CE1 HIS A 44 15.445 -7.203 -1.037 1.00 0.00 C ATOM 601 NE2 HIS A 44 16.351 -6.403 -1.624 1.00 0.00 N ATOM 0 H HIS A 44 11.865 -2.331 -1.040 1.00 0.00 H new ATOM 0 HA HIS A 44 13.949 -3.112 -2.802 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.032 -3.283 -0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.701 -4.423 -0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 44 16.236 -4.240 -2.074 1.00 0.00 H new ATOM 0 HE1 HIS A 44 15.587 -8.258 -0.855 1.00 0.00 H new ATOM 0 HE2 HIS A 44 17.272 -6.672 -1.970 1.00 0.00 H new ATOM 609 N ALA A 45 12.668 -4.529 -4.427 1.00 0.00 N ATOM 610 CA ALA A 45 12.109 -5.502 -5.344 1.00 0.00 C ATOM 611 C ALA A 45 12.866 -6.817 -5.225 1.00 0.00 C ATOM 612 O ALA A 45 14.094 -6.828 -5.188 1.00 0.00 O ATOM 613 CB ALA A 45 12.187 -4.960 -6.769 1.00 0.00 C ATOM 0 H ALA A 45 13.238 -3.810 -4.874 1.00 0.00 H new ATOM 0 HA ALA A 45 11.064 -5.684 -5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.767 -5.691 -7.460 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.622 -4.030 -6.836 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.228 -4.771 -7.030 1.00 0.00 H new