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 -28:sc= 0.732 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= 0.476 X(o=0.48,f=-0.0011) 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= -0.442 K(o=-0.44,f=0.074) USER MOD Single : A 25 SER OG : rot 124:sc= -1.83 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0519 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 32 ASN : amide:sc= -0.0615 X(o=-0.061,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= -0.904 K(o=-0.9,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -5.603 10.691 -1.126 1.00 0.00 N ATOM 95 CA SER A 8 -4.811 11.024 -2.293 1.00 0.00 C ATOM 96 C SER A 8 -3.873 12.179 -1.968 1.00 0.00 C ATOM 97 O SER A 8 -3.770 13.133 -2.735 1.00 0.00 O ATOM 98 CB SER A 8 -5.739 11.390 -3.448 1.00 0.00 C ATOM 99 OG SER A 8 -5.244 10.828 -4.643 1.00 0.00 O ATOM 0 HA SER A 8 -4.208 10.164 -2.586 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.746 11.023 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.808 12.474 -3.544 1.00 0.00 H new ATOM 0 HG SER A 8 -5.840 11.061 -5.385 1.00 0.00 H new ATOM 105 N SER A 9 -3.188 12.088 -0.825 1.00 0.00 N ATOM 106 CA SER A 9 -2.262 13.121 -0.407 1.00 0.00 C ATOM 107 C SER A 9 -0.980 12.486 0.112 1.00 0.00 C ATOM 108 O SER A 9 -0.048 13.189 0.498 1.00 0.00 O ATOM 109 CB SER A 9 -2.915 13.981 0.672 1.00 0.00 C ATOM 110 OG SER A 9 -2.009 14.976 1.092 1.00 0.00 O ATOM 0 H SER A 9 -3.264 11.304 -0.177 1.00 0.00 H new ATOM 0 HA SER A 9 -2.011 13.755 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.824 14.442 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.208 13.360 1.519 1.00 0.00 H new ATOM 0 HG SER A 9 -1.091 14.652 0.977 1.00 0.00 H new ATOM 116 N TYR A 10 -0.935 11.152 0.120 1.00 0.00 N ATOM 117 CA TYR A 10 0.231 10.432 0.591 1.00 0.00 C ATOM 118 C TYR A 10 1.342 10.512 -0.446 1.00 0.00 C ATOM 119 O TYR A 10 2.517 10.383 -0.112 1.00 0.00 O ATOM 120 CB TYR A 10 -0.148 8.979 0.867 1.00 0.00 C ATOM 121 CG TYR A 10 -0.508 8.713 2.309 1.00 0.00 C ATOM 122 CD1 TYR A 10 -1.169 9.694 3.057 1.00 0.00 C ATOM 123 CD2 TYR A 10 -0.182 7.485 2.897 1.00 0.00 C ATOM 124 CE1 TYR A 10 -1.504 9.447 4.394 1.00 0.00 C ATOM 125 CE2 TYR A 10 -0.516 7.238 4.234 1.00 0.00 C ATOM 126 CZ TYR A 10 -1.177 8.219 4.983 1.00 0.00 C ATOM 127 OH TYR A 10 -1.503 7.979 6.285 1.00 0.00 O ATOM 0 H TYR A 10 -1.699 10.555 -0.197 1.00 0.00 H new ATOM 0 HA TYR A 10 0.592 10.882 1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.992 8.706 0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.684 8.335 0.584 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.421 10.641 2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.327 6.728 2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.015 10.204 4.971 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.264 6.291 4.688 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.206 7.080 6.536 1.00 0.00 H new ATOM 137 N ASP A 11 0.966 10.726 -1.709 1.00 0.00 N ATOM 138 CA ASP A 11 1.929 10.822 -2.787 1.00 0.00 C ATOM 139 C ASP A 11 2.416 9.431 -3.167 1.00 0.00 C ATOM 140 O ASP A 11 3.466 8.990 -2.705 1.00 0.00 O ATOM 141 CB ASP A 11 3.096 11.703 -2.349 1.00 0.00 C ATOM 142 CG ASP A 11 3.651 12.493 -3.525 1.00 0.00 C ATOM 143 OD1 ASP A 11 2.880 13.307 -4.078 1.00 0.00 O ATOM 144 OD2 ASP A 11 4.838 12.269 -3.850 1.00 0.00 O ATOM 0 H ASP A 11 -0.005 10.835 -2.002 1.00 0.00 H new ATOM 0 HA ASP A 11 1.459 11.273 -3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.766 12.389 -1.568 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.883 11.084 -1.918 1.00 0.00 H new ATOM 149 N GLY A 12 1.650 8.738 -4.013 1.00 0.00 N ATOM 150 CA GLY A 12 2.010 7.403 -4.447 1.00 0.00 C ATOM 151 C GLY A 12 2.632 6.624 -3.296 1.00 0.00 C ATOM 152 O GLY A 12 3.810 6.277 -3.341 1.00 0.00 O ATOM 0 H GLY A 12 0.777 9.088 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.126 6.881 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.713 7.460 -5.278 1.00 0.00 H new ATOM 156 N TYR A 13 1.835 6.351 -2.261 1.00 0.00 N ATOM 157 CA TYR A 13 2.310 5.618 -1.105 1.00 0.00 C ATOM 158 C TYR A 13 2.728 4.214 -1.519 1.00 0.00 C ATOM 159 O TYR A 13 3.914 3.892 -1.514 1.00 0.00 O ATOM 160 CB TYR A 13 1.208 5.564 -0.051 1.00 0.00 C ATOM 161 CG TYR A 13 1.691 5.104 1.304 1.00 0.00 C ATOM 162 CD1 TYR A 13 2.749 5.770 1.933 1.00 0.00 C ATOM 163 CD2 TYR A 13 1.081 4.011 1.931 1.00 0.00 C ATOM 164 CE1 TYR A 13 3.198 5.343 3.189 1.00 0.00 C ATOM 165 CE2 TYR A 13 1.529 3.584 3.186 1.00 0.00 C ATOM 166 CZ TYR A 13 2.588 4.249 3.815 1.00 0.00 C ATOM 167 OH TYR A 13 3.024 3.833 5.038 1.00 0.00 O ATOM 0 H TYR A 13 0.856 6.631 -2.208 1.00 0.00 H new ATOM 0 HA TYR A 13 3.178 6.123 -0.681 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.762 6.554 0.048 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.421 4.893 -0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.219 6.614 1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.264 3.497 1.446 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.014 5.857 3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.058 2.741 3.669 1.00 0.00 H new ATOM 0 HH TYR A 13 2.493 3.063 5.330 1.00 0.00 H new ATOM 177 N CYS A 14 1.750 3.380 -1.878 1.00 0.00 N ATOM 178 CA CYS A 14 2.016 2.018 -2.295 1.00 0.00 C ATOM 179 C CYS A 14 2.677 2.024 -3.666 1.00 0.00 C ATOM 180 O CYS A 14 2.229 2.728 -4.568 1.00 0.00 O ATOM 181 CB CYS A 14 0.708 1.232 -2.327 1.00 0.00 C ATOM 182 SG CYS A 14 -0.285 1.697 -0.886 1.00 0.00 S ATOM 0 H CYS A 14 0.762 3.635 -1.885 1.00 0.00 H new ATOM 0 HA CYS A 14 2.693 1.539 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.162 1.444 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.910 0.161 -2.317 1.00 0.00 H new ATOM 187 N LEU A 15 3.744 1.237 -3.822 1.00 0.00 N ATOM 188 CA LEU A 15 4.459 1.157 -5.080 1.00 0.00 C ATOM 189 C LEU A 15 4.530 -0.291 -5.543 1.00 0.00 C ATOM 190 O LEU A 15 4.186 -1.203 -4.793 1.00 0.00 O ATOM 191 CB LEU A 15 5.859 1.739 -4.907 1.00 0.00 C ATOM 192 CG LEU A 15 5.829 2.827 -3.838 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.244 3.074 -3.323 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.273 4.115 -4.438 1.00 0.00 C ATOM 0 H LEU A 15 4.127 0.647 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 15 3.931 1.734 -5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.558 0.953 -4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.212 2.152 -5.852 1.00 0.00 H new ATOM 0 HG LEU A 15 5.193 2.507 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.223 3.851 -2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.641 2.154 -2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.881 3.393 -4.148 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.251 4.892 -3.674 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.908 4.435 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.262 3.939 -4.805 1.00 0.00 H new ATOM 206 N ASN A 16 4.980 -0.502 -6.782 1.00 0.00 N ATOM 207 CA ASN A 16 5.094 -1.836 -7.336 1.00 0.00 C ATOM 208 C ASN A 16 3.850 -2.646 -7.000 1.00 0.00 C ATOM 209 O ASN A 16 3.832 -3.388 -6.020 1.00 0.00 O ATOM 210 CB ASN A 16 6.345 -2.510 -6.779 1.00 0.00 C ATOM 211 CG ASN A 16 7.604 -1.833 -7.299 1.00 0.00 C ATOM 212 OD1 ASN A 16 7.867 -1.846 -8.500 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.384 -1.240 -6.392 1.00 0.00 N ATOM 0 H ASN A 16 5.270 0.243 -7.416 1.00 0.00 H new ATOM 0 HA ASN A 16 5.180 -1.776 -8.421 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.330 -2.471 -5.690 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.351 -3.563 -7.060 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.241 -0.771 -6.685 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.123 -1.256 -5.406 1.00 0.00 H new ATOM 220 N GLY A 17 2.806 -2.502 -7.819 1.00 0.00 N ATOM 221 CA GLY A 17 1.565 -3.220 -7.604 1.00 0.00 C ATOM 222 C GLY A 17 1.105 -3.058 -6.162 1.00 0.00 C ATOM 223 O GLY A 17 1.002 -4.036 -5.425 1.00 0.00 O ATOM 0 H GLY A 17 2.803 -1.892 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.798 -2.846 -8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.704 -4.277 -7.832 1.00 0.00 H new ATOM 227 N GLY A 18 0.829 -1.815 -5.760 1.00 0.00 N ATOM 228 CA GLY A 18 0.383 -1.534 -4.410 1.00 0.00 C ATOM 229 C GLY A 18 -1.113 -1.252 -4.397 1.00 0.00 C ATOM 230 O GLY A 18 -1.549 -0.173 -4.793 1.00 0.00 O ATOM 0 H GLY A 18 0.909 -0.992 -6.357 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.606 -2.382 -3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.925 -0.677 -4.011 1.00 0.00 H new ATOM 234 N VAL A 19 -1.900 -2.228 -3.938 1.00 0.00 N ATOM 235 CA VAL A 19 -3.340 -2.083 -3.874 1.00 0.00 C ATOM 236 C VAL A 19 -3.751 -1.634 -2.479 1.00 0.00 C ATOM 237 O VAL A 19 -3.575 -2.371 -1.512 1.00 0.00 O ATOM 238 CB VAL A 19 -4.000 -3.412 -4.231 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.487 -3.349 -3.894 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.828 -3.680 -5.724 1.00 0.00 C ATOM 0 H VAL A 19 -1.554 -3.128 -3.606 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.666 -1.327 -4.588 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.532 -4.215 -3.661 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.958 -4.298 -4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.611 -3.157 -2.828 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.956 -2.547 -4.464 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.299 -4.629 -5.980 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.296 -2.877 -6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.766 -3.725 -5.966 1.00 0.00 H new ATOM 250 N CYS A 20 -4.301 -0.422 -2.379 1.00 0.00 N ATOM 251 CA CYS A 20 -4.737 0.121 -1.108 1.00 0.00 C ATOM 252 C CYS A 20 -5.712 -0.843 -0.448 1.00 0.00 C ATOM 253 O CYS A 20 -6.590 -1.390 -1.112 1.00 0.00 O ATOM 254 CB CYS A 20 -5.390 1.482 -1.334 1.00 0.00 C ATOM 255 SG CYS A 20 -4.942 2.576 0.037 1.00 0.00 S ATOM 0 H CYS A 20 -4.452 0.199 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.880 0.251 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.058 1.908 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.473 1.376 -1.394 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.489 3.742 -0.141 1.00 0.00 H new ATOM 260 N MET A 21 -5.558 -1.052 0.862 1.00 0.00 N ATOM 261 CA MET A 21 -6.424 -1.950 1.598 1.00 0.00 C ATOM 262 C MET A 21 -6.581 -1.460 3.030 1.00 0.00 C ATOM 263 O MET A 21 -5.790 -1.814 3.902 1.00 0.00 O ATOM 264 CB MET A 21 -5.837 -3.358 1.570 1.00 0.00 C ATOM 265 CG MET A 21 -6.956 -4.380 1.750 1.00 0.00 C ATOM 266 SD MET A 21 -8.223 -3.880 2.942 1.00 0.00 S ATOM 267 CE MET A 21 -9.701 -4.222 1.954 1.00 0.00 C ATOM 0 H MET A 21 -4.836 -0.606 1.428 1.00 0.00 H new ATOM 0 HA MET A 21 -7.410 -1.971 1.133 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.322 -3.530 0.625 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.096 -3.471 2.362 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.430 -4.559 0.785 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.522 -5.326 2.072 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.591 -3.972 2.532 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.678 -3.621 1.045 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.725 -5.279 1.690 1.00 0.00 H new ATOM 277 N HIS A 22 -7.608 -0.642 3.272 1.00 0.00 N ATOM 278 CA HIS A 22 -7.861 -0.108 4.596 1.00 0.00 C ATOM 279 C HIS A 22 -8.667 -1.108 5.414 1.00 0.00 C ATOM 280 O HIS A 22 -9.773 -1.481 5.030 1.00 0.00 O ATOM 281 CB HIS A 22 -8.609 1.217 4.473 1.00 0.00 C ATOM 282 CG HIS A 22 -9.322 1.599 5.741 1.00 0.00 C ATOM 283 ND1 HIS A 22 -10.665 1.877 5.864 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.753 1.733 6.978 1.00 0.00 C ATOM 285 CE1 HIS A 22 -10.895 2.173 7.156 1.00 0.00 C ATOM 286 NE2 HIS A 22 -9.762 2.099 7.875 1.00 0.00 N ATOM 0 H HIS A 22 -8.274 -0.339 2.561 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.915 0.068 5.107 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.904 2.004 4.206 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.332 1.147 3.661 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.711 1.583 7.219 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.861 2.435 7.561 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.659 2.275 8.874 1.00 0.00 H new ATOM 294 N ILE A 23 -8.108 -1.541 6.546 1.00 0.00 N ATOM 295 CA ILE A 23 -8.772 -2.492 7.415 1.00 0.00 C ATOM 296 C ILE A 23 -9.567 -1.748 8.479 1.00 0.00 C ATOM 297 O ILE A 23 -8.998 -1.001 9.272 1.00 0.00 O ATOM 298 CB ILE A 23 -7.734 -3.408 8.055 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.883 -4.054 6.965 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.441 -4.494 8.860 1.00 0.00 C ATOM 301 CD1 ILE A 23 -6.187 -5.289 7.529 1.00 0.00 C ATOM 0 H ILE A 23 -7.191 -1.241 6.877 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.463 -3.102 6.833 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.094 -2.824 8.717 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.509 -4.331 6.117 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.144 -3.343 6.597 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.699 -5.149 9.317 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.048 -4.033 9.639 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.082 -5.078 8.199 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.579 -5.751 6.751 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.549 -4.998 8.363 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.935 -6.002 7.876 1.00 0.00 H new ATOM 313 N GLU A 24 -10.886 -1.955 8.496 1.00 0.00 N ATOM 314 CA GLU A 24 -11.747 -1.304 9.463 1.00 0.00 C ATOM 315 C GLU A 24 -11.562 -1.939 10.834 1.00 0.00 C ATOM 316 O GLU A 24 -11.694 -1.270 11.856 1.00 0.00 O ATOM 317 CB GLU A 24 -13.199 -1.417 9.007 1.00 0.00 C ATOM 318 CG GLU A 24 -14.040 -0.361 9.719 1.00 0.00 C ATOM 319 CD GLU A 24 -13.638 1.040 9.281 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.725 1.300 8.061 1.00 0.00 O ATOM 321 OE2 GLU A 24 -13.251 1.825 10.173 1.00 0.00 O ATOM 0 H GLU A 24 -11.374 -2.571 7.846 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.483 -0.249 9.536 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.264 -1.282 7.927 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.584 -2.413 9.227 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -15.096 -0.525 9.503 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.916 -0.459 10.798 1.00 0.00 H new ATOM 328 N SER A 25 -11.253 -3.238 10.853 1.00 0.00 N ATOM 329 CA SER A 25 -11.049 -3.956 12.095 1.00 0.00 C ATOM 330 C SER A 25 -9.793 -3.447 12.786 1.00 0.00 C ATOM 331 O SER A 25 -9.870 -2.619 13.691 1.00 0.00 O ATOM 332 CB SER A 25 -10.940 -5.451 11.805 1.00 0.00 C ATOM 333 OG SER A 25 -10.029 -5.658 10.748 1.00 0.00 O ATOM 0 H SER A 25 -11.140 -3.808 10.015 1.00 0.00 H new ATOM 0 HA SER A 25 -11.897 -3.789 12.760 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.607 -5.982 12.696 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.918 -5.854 11.541 1.00 0.00 H new ATOM 0 HG SER A 25 -9.322 -6.270 11.041 1.00 0.00 H new ATOM 339 N LEU A 26 -8.631 -3.945 12.356 1.00 0.00 N ATOM 340 CA LEU A 26 -7.365 -3.539 12.932 1.00 0.00 C ATOM 341 C LEU A 26 -7.342 -2.029 13.120 1.00 0.00 C ATOM 342 O LEU A 26 -6.673 -1.522 14.017 1.00 0.00 O ATOM 343 CB LEU A 26 -6.225 -3.988 12.022 1.00 0.00 C ATOM 344 CG LEU A 26 -5.630 -5.288 12.555 1.00 0.00 C ATOM 345 CD1 LEU A 26 -5.038 -5.046 13.941 1.00 0.00 C ATOM 346 CD2 LEU A 26 -6.723 -6.348 12.646 1.00 0.00 C ATOM 0 H LEU A 26 -8.550 -4.633 11.607 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.240 -4.008 13.908 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.592 -4.133 11.006 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.457 -3.216 11.976 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.846 -5.632 11.881 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.613 -5.974 14.322 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.257 -4.289 13.876 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.821 -4.702 14.616 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.298 -7.277 13.027 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.508 -6.005 13.320 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.145 -6.521 11.656 1.00 0.00 H new ATOM 358 N ASP A 27 -8.078 -1.310 12.268 1.00 0.00 N ATOM 359 CA ASP A 27 -8.138 0.136 12.342 1.00 0.00 C ATOM 360 C ASP A 27 -6.772 0.725 12.022 1.00 0.00 C ATOM 361 O ASP A 27 -6.271 1.572 12.759 1.00 0.00 O ATOM 362 CB ASP A 27 -8.594 0.553 13.738 1.00 0.00 C ATOM 363 CG ASP A 27 -9.051 2.005 13.748 1.00 0.00 C ATOM 364 OD1 ASP A 27 -10.203 2.241 13.324 1.00 0.00 O ATOM 365 OD2 ASP A 27 -8.239 2.852 14.180 1.00 0.00 O ATOM 0 H ASP A 27 -8.639 -1.716 11.519 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.854 0.513 11.612 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.409 -0.092 14.066 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.777 0.420 14.447 1.00 0.00 H new ATOM 370 N SER A 28 -6.170 0.276 10.918 1.00 0.00 N ATOM 371 CA SER A 28 -4.868 0.762 10.508 1.00 0.00 C ATOM 372 C SER A 28 -4.844 0.963 8.999 1.00 0.00 C ATOM 373 O SER A 28 -5.879 0.883 8.342 1.00 0.00 O ATOM 374 CB SER A 28 -3.795 -0.234 10.938 1.00 0.00 C ATOM 375 OG SER A 28 -2.520 0.328 10.726 1.00 0.00 O ATOM 0 H SER A 28 -6.572 -0.425 10.296 1.00 0.00 H new ATOM 0 HA SER A 28 -4.667 1.721 10.986 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.921 -0.489 11.990 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.895 -1.160 10.371 1.00 0.00 H new ATOM 0 HG SER A 28 -1.831 -0.311 11.004 1.00 0.00 H new ATOM 381 N TYR A 29 -3.655 1.223 8.450 1.00 0.00 N ATOM 382 CA TYR A 29 -3.502 1.434 7.025 1.00 0.00 C ATOM 383 C TYR A 29 -2.329 0.617 6.505 1.00 0.00 C ATOM 384 O TYR A 29 -1.247 0.637 7.087 1.00 0.00 O ATOM 385 CB TYR A 29 -3.289 2.920 6.752 1.00 0.00 C ATOM 386 CG TYR A 29 -4.542 3.749 6.915 1.00 0.00 C ATOM 387 CD1 TYR A 29 -5.572 3.652 5.972 1.00 0.00 C ATOM 388 CD2 TYR A 29 -4.672 4.613 8.008 1.00 0.00 C ATOM 389 CE1 TYR A 29 -6.733 4.419 6.123 1.00 0.00 C ATOM 390 CE2 TYR A 29 -5.833 5.380 8.160 1.00 0.00 C ATOM 391 CZ TYR A 29 -6.864 5.283 7.217 1.00 0.00 C ATOM 392 OH TYR A 29 -7.995 6.031 7.364 1.00 0.00 O ATOM 0 H TYR A 29 -2.787 1.291 8.981 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.404 1.108 6.507 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.522 3.299 7.427 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.910 3.044 5.738 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.471 2.986 5.128 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.876 4.688 8.734 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.528 4.344 5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.934 6.046 9.004 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.924 6.575 8.176 1.00 0.00 H new ATOM 402 N THR A 30 -2.545 -0.105 5.403 1.00 0.00 N ATOM 403 CA THR A 30 -1.504 -0.923 4.812 1.00 0.00 C ATOM 404 C THR A 30 -1.856 -1.246 3.367 1.00 0.00 C ATOM 405 O THR A 30 -3.006 -1.104 2.958 1.00 0.00 O ATOM 406 CB THR A 30 -1.341 -2.203 5.627 1.00 0.00 C ATOM 407 OG1 THR A 30 -0.444 -3.069 4.968 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.696 -2.889 5.775 1.00 0.00 C ATOM 0 H THR A 30 -3.436 -0.134 4.907 1.00 0.00 H new ATOM 0 HA THR A 30 -0.560 -0.378 4.821 1.00 0.00 H new ATOM 0 HB THR A 30 -0.949 -1.957 6.614 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.338 -3.890 5.492 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.579 -3.803 6.357 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.389 -2.220 6.285 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.089 -3.135 4.788 1.00 0.00 H new ATOM 416 N CYS A 31 -0.858 -1.682 2.594 1.00 0.00 N ATOM 417 CA CYS A 31 -1.059 -2.025 1.201 1.00 0.00 C ATOM 418 C CYS A 31 -0.637 -3.468 0.965 1.00 0.00 C ATOM 419 O CYS A 31 0.176 -4.007 1.713 1.00 0.00 O ATOM 420 CB CYS A 31 -0.252 -1.074 0.322 1.00 0.00 C ATOM 421 SG CYS A 31 -1.394 0.058 -0.510 1.00 0.00 S ATOM 0 H CYS A 31 0.101 -1.803 2.921 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.114 -1.927 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.461 -0.514 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.325 -1.636 -0.412 1.00 0.00 H new ATOM 426 N ASN A 32 -1.190 -4.094 -0.076 1.00 0.00 N ATOM 427 CA ASN A 32 -0.866 -5.469 -0.400 1.00 0.00 C ATOM 428 C ASN A 32 0.232 -5.508 -1.454 1.00 0.00 C ATOM 429 O ASN A 32 0.043 -5.028 -2.569 1.00 0.00 O ATOM 430 CB ASN A 32 -2.120 -6.181 -0.899 1.00 0.00 C ATOM 431 CG ASN A 32 -2.206 -7.590 -0.331 1.00 0.00 C ATOM 432 OD1 ASN A 32 -2.133 -8.566 -1.074 1.00 0.00 O ATOM 433 ND2 ASN A 32 -2.361 -7.695 0.991 1.00 0.00 N ATOM 0 H ASN A 32 -1.866 -3.662 -0.706 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.503 -5.980 0.491 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.005 -5.613 -0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.110 -6.223 -1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.424 -8.616 1.426 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.416 -6.855 1.566 1.00 0.00 H new ATOM 440 N CYS A 33 1.382 -6.084 -1.095 1.00 0.00 N ATOM 441 CA CYS A 33 2.505 -6.188 -2.004 1.00 0.00 C ATOM 442 C CYS A 33 2.760 -7.652 -2.335 1.00 0.00 C ATOM 443 O CYS A 33 2.478 -8.530 -1.522 1.00 0.00 O ATOM 444 CB CYS A 33 3.737 -5.554 -1.365 1.00 0.00 C ATOM 445 SG CYS A 33 3.487 -3.764 -1.270 1.00 0.00 S ATOM 0 H CYS A 33 1.551 -6.485 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 33 2.282 -5.658 -2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.900 -5.966 -0.369 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.626 -5.780 -1.953 1.00 0.00 H new ATOM 450 N VAL A 34 3.293 -7.915 -3.530 1.00 0.00 N ATOM 451 CA VAL A 34 3.581 -9.268 -3.959 1.00 0.00 C ATOM 452 C VAL A 34 4.931 -9.707 -3.408 1.00 0.00 C ATOM 453 O VAL A 34 5.667 -8.898 -2.849 1.00 0.00 O ATOM 454 CB VAL A 34 3.574 -9.331 -5.484 1.00 0.00 C ATOM 455 CG1 VAL A 34 3.124 -10.718 -5.934 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.610 -8.281 -6.030 1.00 0.00 C ATOM 0 H VAL A 34 3.532 -7.198 -4.215 1.00 0.00 H new ATOM 0 HA VAL A 34 2.816 -9.945 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 34 4.578 -9.135 -5.861 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.119 -10.763 -7.023 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.811 -11.468 -5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.120 -10.915 -5.558 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.604 -8.324 -7.119 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.606 -8.478 -5.653 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.931 -7.290 -5.708 1.00 0.00 H new ATOM 466 N ILE A 35 5.253 -10.993 -3.567 1.00 0.00 N ATOM 467 CA ILE A 35 6.510 -11.533 -3.089 1.00 0.00 C ATOM 468 C ILE A 35 7.652 -11.026 -3.957 1.00 0.00 C ATOM 469 O ILE A 35 7.550 -11.023 -5.182 1.00 0.00 O ATOM 470 CB ILE A 35 6.449 -13.057 -3.109 1.00 0.00 C ATOM 471 CG1 ILE A 35 5.369 -13.537 -2.143 1.00 0.00 C ATOM 472 CG2 ILE A 35 7.800 -13.626 -2.685 1.00 0.00 C ATOM 473 CD1 ILE A 35 5.467 -12.749 -0.839 1.00 0.00 C ATOM 0 H ILE A 35 4.651 -11.676 -4.027 1.00 0.00 H new ATOM 0 HA ILE A 35 6.686 -11.204 -2.065 1.00 0.00 H new ATOM 0 HB ILE A 35 6.211 -13.397 -4.117 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.383 -13.404 -2.588 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.489 -14.602 -1.947 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.757 -14.715 -2.699 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.571 -13.284 -3.375 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.038 -13.285 -1.677 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.696 -13.091 -0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.449 -12.905 -0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.326 -11.688 -1.044 1.00 0.00 H new ATOM 485 N GLY A 36 8.744 -10.595 -3.321 1.00 0.00 N ATOM 486 CA GLY A 36 9.896 -10.090 -4.041 1.00 0.00 C ATOM 487 C GLY A 36 9.995 -8.579 -3.883 1.00 0.00 C ATOM 488 O GLY A 36 11.068 -8.003 -4.049 1.00 0.00 O ATOM 0 H GLY A 36 8.846 -10.589 -2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.804 -10.562 -3.666 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.816 -10.348 -5.097 1.00 0.00 H new ATOM 492 N TYR A 37 8.870 -7.938 -3.559 1.00 0.00 N ATOM 493 CA TYR A 37 8.836 -6.500 -3.382 1.00 0.00 C ATOM 494 C TYR A 37 8.724 -6.165 -1.902 1.00 0.00 C ATOM 495 O TYR A 37 7.684 -6.390 -1.288 1.00 0.00 O ATOM 496 CB TYR A 37 7.655 -5.922 -4.157 1.00 0.00 C ATOM 497 CG TYR A 37 7.824 -5.997 -5.656 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.686 -5.109 -6.309 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.117 -6.956 -6.393 1.00 0.00 C ATOM 500 CE1 TYR A 37 8.842 -5.178 -7.699 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.273 -7.025 -7.782 1.00 0.00 C ATOM 502 CZ TYR A 37 8.135 -6.137 -8.436 1.00 0.00 C ATOM 503 OH TYR A 37 8.287 -6.205 -9.789 1.00 0.00 O ATOM 0 H TYR A 37 7.973 -8.401 -3.415 1.00 0.00 H new ATOM 0 HA TYR A 37 9.757 -6.060 -3.765 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.748 -6.457 -3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.515 -4.881 -3.867 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.231 -4.370 -5.741 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.452 -7.642 -5.889 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.507 -4.492 -8.203 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.728 -7.764 -8.350 1.00 0.00 H new ATOM 0 HH TYR A 37 7.727 -6.926 -10.145 1.00 0.00 H new ATOM 513 N SER A 38 9.803 -5.626 -1.328 1.00 0.00 N ATOM 514 CA SER A 38 9.820 -5.262 0.074 1.00 0.00 C ATOM 515 C SER A 38 10.356 -3.846 0.235 1.00 0.00 C ATOM 516 O SER A 38 10.402 -3.083 -0.728 1.00 0.00 O ATOM 517 CB SER A 38 10.682 -6.257 0.846 1.00 0.00 C ATOM 518 OG SER A 38 12.041 -6.033 0.546 1.00 0.00 O ATOM 0 H SER A 38 10.674 -5.435 -1.822 1.00 0.00 H new ATOM 0 HA SER A 38 8.806 -5.292 0.473 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.512 -6.147 1.917 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.404 -7.277 0.582 1.00 0.00 H new ATOM 0 HG SER A 38 12.595 -6.671 1.043 1.00 0.00 H new ATOM 524 N GLY A 39 10.763 -3.497 1.457 1.00 0.00 N ATOM 525 CA GLY A 39 11.293 -2.177 1.734 1.00 0.00 C ATOM 526 C GLY A 39 10.157 -1.188 1.958 1.00 0.00 C ATOM 527 O GLY A 39 9.004 -1.482 1.652 1.00 0.00 O ATOM 0 H GLY A 39 10.732 -4.117 2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.933 -2.212 2.616 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.914 -1.845 0.902 1.00 0.00 H new ATOM 531 N ASP A 40 10.488 -0.012 2.496 1.00 0.00 N ATOM 532 CA ASP A 40 9.498 1.013 2.760 1.00 0.00 C ATOM 533 C ASP A 40 8.610 1.198 1.538 1.00 0.00 C ATOM 534 O ASP A 40 9.087 1.591 0.476 1.00 0.00 O ATOM 535 CB ASP A 40 10.202 2.318 3.120 1.00 0.00 C ATOM 536 CG ASP A 40 10.352 2.456 4.628 1.00 0.00 C ATOM 537 OD1 ASP A 40 9.399 2.975 5.249 1.00 0.00 O ATOM 538 OD2 ASP A 40 11.418 2.041 5.133 1.00 0.00 O ATOM 0 H ASP A 40 11.440 0.247 2.755 1.00 0.00 H new ATOM 0 HA ASP A 40 8.870 0.711 3.598 1.00 0.00 H new ATOM 0 HB2 ASP A 40 11.184 2.348 2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 40 9.634 3.162 2.728 1.00 0.00 H new ATOM 543 N ARG A 41 7.314 0.913 1.691 1.00 0.00 N ATOM 544 CA ARG A 41 6.368 1.048 0.601 1.00 0.00 C ATOM 545 C ARG A 41 6.744 0.099 -0.528 1.00 0.00 C ATOM 546 O ARG A 41 6.641 0.456 -1.700 1.00 0.00 O ATOM 547 CB ARG A 41 6.360 2.493 0.113 1.00 0.00 C ATOM 548 CG ARG A 41 5.966 3.417 1.262 1.00 0.00 C ATOM 549 CD ARG A 41 6.531 4.812 1.011 1.00 0.00 C ATOM 550 NE ARG A 41 5.967 5.395 -0.206 1.00 0.00 N ATOM 551 CZ ARG A 41 6.218 6.654 -0.592 1.00 0.00 C ATOM 552 NH1 ARG A 41 7.018 7.434 0.148 1.00 0.00 N ATOM 553 NH2 ARG A 41 5.670 7.132 -1.717 1.00 0.00 N ATOM 0 H ARG A 41 6.903 0.587 2.566 1.00 0.00 H new ATOM 0 HA ARG A 41 5.367 0.790 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.345 2.766 -0.265 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.659 2.605 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.881 3.463 1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.345 3.024 2.205 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.311 5.456 1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.616 4.758 0.924 1.00 0.00 H new ATOM 0 HE ARG A 41 5.357 4.819 -0.786 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.436 7.070 1.004 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.209 8.392 -0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.061 6.538 -2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.861 8.090 -2.010 1.00 0.00 H new ATOM 567 N CYS A 42 7.180 -1.112 -0.172 1.00 0.00 N ATOM 568 CA CYS A 42 7.567 -2.107 -1.151 1.00 0.00 C ATOM 569 C CYS A 42 8.369 -1.444 -2.263 1.00 0.00 C ATOM 570 O CYS A 42 8.144 -1.719 -3.439 1.00 0.00 O ATOM 571 CB CYS A 42 6.319 -2.782 -1.712 1.00 0.00 C ATOM 572 SG CYS A 42 5.155 -3.071 -0.355 1.00 0.00 S ATOM 0 H CYS A 42 7.271 -1.420 0.796 1.00 0.00 H new ATOM 0 HA CYS A 42 8.191 -2.866 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.861 -2.154 -2.476 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.582 -3.725 -2.191 1.00 0.00 H new ATOM 577 N GLU A 43 9.306 -0.570 -1.889 1.00 0.00 N ATOM 578 CA GLU A 43 10.133 0.122 -2.857 1.00 0.00 C ATOM 579 C GLU A 43 11.339 -0.733 -3.216 1.00 0.00 C ATOM 580 O GLU A 43 11.737 -0.799 -4.377 1.00 0.00 O ATOM 581 CB GLU A 43 10.574 1.464 -2.280 1.00 0.00 C ATOM 582 CG GLU A 43 11.543 2.139 -3.246 1.00 0.00 C ATOM 583 CD GLU A 43 12.470 3.093 -2.507 1.00 0.00 C ATOM 584 OE1 GLU A 43 13.545 2.621 -2.077 1.00 0.00 O ATOM 585 OE2 GLU A 43 12.087 4.276 -2.385 1.00 0.00 O ATOM 0 H GLU A 43 9.505 -0.330 -0.918 1.00 0.00 H new ATOM 0 HA GLU A 43 9.559 0.302 -3.766 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.707 2.103 -2.113 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.053 1.316 -1.312 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.132 1.382 -3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.984 2.685 -4.006 1.00 0.00 H new ATOM 592 N HIS A 44 11.923 -1.393 -2.213 1.00 0.00 N ATOM 593 CA HIS A 44 13.080 -2.238 -2.428 1.00 0.00 C ATOM 594 C HIS A 44 12.667 -3.508 -3.159 1.00 0.00 C ATOM 595 O HIS A 44 12.279 -4.491 -2.531 1.00 0.00 O ATOM 596 CB HIS A 44 13.722 -2.572 -1.084 1.00 0.00 C ATOM 597 CG HIS A 44 14.929 -3.459 -1.222 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.404 -4.007 -2.391 1.00 0.00 N ATOM 599 CD2 HIS A 44 15.750 -3.867 -0.206 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.494 -4.731 -2.080 1.00 0.00 C ATOM 601 NE2 HIS A 44 16.746 -4.677 -0.761 1.00 0.00 N ATOM 0 H HIS A 44 11.606 -1.352 -1.244 1.00 0.00 H new ATOM 0 HA HIS A 44 13.809 -1.711 -3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.011 -1.647 -0.584 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.987 -3.063 -0.447 1.00 0.00 H new ATOM 0 HD2 HIS A 44 15.647 -3.610 0.838 1.00 0.00 H new ATOM 0 HE1 HIS A 44 17.087 -5.282 -2.795 1.00 0.00 H new ATOM 0 HE2 HIS A 44 17.510 -5.135 -0.264 1.00 0.00 H new ATOM 609 N ALA A 45 12.752 -3.485 -4.491 1.00 0.00 N ATOM 610 CA ALA A 45 12.387 -4.630 -5.300 1.00 0.00 C ATOM 611 C ALA A 45 13.467 -5.697 -5.201 1.00 0.00 C ATOM 612 O ALA A 45 14.656 -5.386 -5.236 1.00 0.00 O ATOM 613 CB ALA A 45 12.194 -4.188 -6.748 1.00 0.00 C ATOM 0 H ALA A 45 13.073 -2.678 -5.026 1.00 0.00 H new ATOM 0 HA ALA A 45 11.451 -5.054 -4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.919 -5.049 -7.358 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.402 -3.441 -6.798 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.123 -3.758 -7.124 1.00 0.00 H new