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 86:sc= 1.65 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.77! C(o=-1.8!,f=-2.6!) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.256 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -0.2 X(o=-0.2,f=-0.0077) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.227 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -47:sc= 0.282 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= -0.0452 X(o=-0.045,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -4.327 11.209 -1.762 1.00 0.00 N ATOM 95 CA SER A 8 -3.087 11.352 -2.498 1.00 0.00 C ATOM 96 C SER A 8 -2.184 12.359 -1.799 1.00 0.00 C ATOM 97 O SER A 8 -1.515 13.156 -2.453 1.00 0.00 O ATOM 98 CB SER A 8 -3.391 11.797 -3.925 1.00 0.00 C ATOM 99 OG SER A 8 -2.804 10.893 -4.834 1.00 0.00 O ATOM 0 HA SER A 8 -2.569 10.394 -2.533 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.469 11.839 -4.082 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.004 12.802 -4.094 1.00 0.00 H new ATOM 0 HG SER A 8 -3.000 11.177 -5.751 1.00 0.00 H new ATOM 105 N SER A 9 -2.168 12.322 -0.465 1.00 0.00 N ATOM 106 CA SER A 9 -1.348 13.228 0.314 1.00 0.00 C ATOM 107 C SER A 9 -0.293 12.442 1.079 1.00 0.00 C ATOM 108 O SER A 9 0.521 13.022 1.794 1.00 0.00 O ATOM 109 CB SER A 9 -2.235 14.018 1.273 1.00 0.00 C ATOM 110 OG SER A 9 -2.834 13.134 2.194 1.00 0.00 O ATOM 0 H SER A 9 -2.719 11.669 0.092 1.00 0.00 H new ATOM 0 HA SER A 9 -0.840 13.927 -0.350 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.643 14.765 1.802 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.003 14.556 0.716 1.00 0.00 H new ATOM 0 HG SER A 9 -3.402 13.640 2.811 1.00 0.00 H new ATOM 116 N TYR A 10 -0.308 11.116 0.926 1.00 0.00 N ATOM 117 CA TYR A 10 0.645 10.259 1.602 1.00 0.00 C ATOM 118 C TYR A 10 2.007 10.371 0.931 1.00 0.00 C ATOM 119 O TYR A 10 3.013 9.940 1.488 1.00 0.00 O ATOM 120 CB TYR A 10 0.143 8.818 1.569 1.00 0.00 C ATOM 121 CG TYR A 10 -0.426 8.348 2.887 1.00 0.00 C ATOM 122 CD1 TYR A 10 -1.716 8.734 3.270 1.00 0.00 C ATOM 123 CD2 TYR A 10 0.338 7.527 3.726 1.00 0.00 C ATOM 124 CE1 TYR A 10 -2.243 8.297 4.491 1.00 0.00 C ATOM 125 CE2 TYR A 10 -0.190 7.091 4.947 1.00 0.00 C ATOM 126 CZ TYR A 10 -1.480 7.476 5.330 1.00 0.00 C ATOM 127 OH TYR A 10 -1.994 7.051 6.520 1.00 0.00 O ATOM 0 H TYR A 10 -0.975 10.619 0.336 1.00 0.00 H new ATOM 0 HA TYR A 10 0.748 10.571 2.641 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.622 8.726 0.798 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.965 8.162 1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.304 9.369 2.624 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.334 7.230 3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.239 8.593 4.786 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.398 6.457 5.594 1.00 0.00 H new ATOM 0 HH TYR A 10 -2.521 6.237 6.377 1.00 0.00 H new ATOM 137 N ASP A 11 2.035 10.954 -0.270 1.00 0.00 N ATOM 138 CA ASP A 11 3.270 11.119 -1.010 1.00 0.00 C ATOM 139 C ASP A 11 3.676 9.793 -1.637 1.00 0.00 C ATOM 140 O ASP A 11 4.776 9.301 -1.397 1.00 0.00 O ATOM 141 CB ASP A 11 4.359 11.631 -0.072 1.00 0.00 C ATOM 142 CG ASP A 11 5.457 12.342 -0.850 1.00 0.00 C ATOM 143 OD1 ASP A 11 6.317 11.623 -1.403 1.00 0.00 O ATOM 144 OD2 ASP A 11 5.416 13.591 -0.877 1.00 0.00 O ATOM 0 H ASP A 11 1.209 11.318 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 11 3.126 11.846 -1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.924 12.314 0.658 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.785 10.797 0.486 1.00 0.00 H new ATOM 149 N GLY A 12 2.783 9.213 -2.443 1.00 0.00 N ATOM 150 CA GLY A 12 3.057 7.949 -3.096 1.00 0.00 C ATOM 151 C GLY A 12 3.845 7.035 -2.168 1.00 0.00 C ATOM 152 O GLY A 12 4.918 6.556 -2.527 1.00 0.00 O ATOM 0 H GLY A 12 1.866 9.606 -2.653 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.121 7.469 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.620 8.120 -4.013 1.00 0.00 H new ATOM 156 N TYR A 13 3.309 6.796 -0.970 1.00 0.00 N ATOM 157 CA TYR A 13 3.963 5.944 0.003 1.00 0.00 C ATOM 158 C TYR A 13 4.201 4.565 -0.595 1.00 0.00 C ATOM 159 O TYR A 13 5.344 4.172 -0.819 1.00 0.00 O ATOM 160 CB TYR A 13 3.098 5.849 1.257 1.00 0.00 C ATOM 161 CG TYR A 13 3.790 5.172 2.416 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.976 5.708 2.933 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.246 4.009 2.974 1.00 0.00 C ATOM 164 CE1 TYR A 13 5.617 5.080 4.007 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.887 3.382 4.048 1.00 0.00 C ATOM 166 CZ TYR A 13 5.073 3.917 4.565 1.00 0.00 C ATOM 167 OH TYR A 13 5.698 3.305 5.612 1.00 0.00 O ATOM 0 H TYR A 13 2.420 7.186 -0.657 1.00 0.00 H new ATOM 0 HA TYR A 13 4.929 6.370 0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.798 6.853 1.559 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.186 5.302 1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.396 6.605 2.503 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.331 3.596 2.575 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.532 5.493 4.406 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.467 2.485 4.478 1.00 0.00 H new ATOM 0 HH TYR A 13 5.188 2.512 5.879 1.00 0.00 H new ATOM 177 N CYS A 14 3.116 3.831 -0.853 1.00 0.00 N ATOM 178 CA CYS A 14 3.206 2.502 -1.424 1.00 0.00 C ATOM 179 C CYS A 14 3.707 2.595 -2.858 1.00 0.00 C ATOM 180 O CYS A 14 3.206 3.400 -3.639 1.00 0.00 O ATOM 181 CB CYS A 14 1.835 1.832 -1.371 1.00 0.00 C ATOM 182 SG CYS A 14 0.922 2.489 0.047 1.00 0.00 S ATOM 0 H CYS A 14 2.163 4.145 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 14 3.910 1.900 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.286 2.021 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.946 0.751 -1.281 1.00 0.00 H new ATOM 187 N LEU A 15 4.699 1.770 -3.203 1.00 0.00 N ATOM 188 CA LEU A 15 5.261 1.766 -4.539 1.00 0.00 C ATOM 189 C LEU A 15 5.180 0.365 -5.128 1.00 0.00 C ATOM 190 O LEU A 15 4.844 -0.588 -4.428 1.00 0.00 O ATOM 191 CB LEU A 15 6.708 2.246 -4.483 1.00 0.00 C ATOM 192 CG LEU A 15 6.856 3.288 -3.378 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.179 3.073 -2.649 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.833 4.686 -3.991 1.00 0.00 C ATOM 0 H LEU A 15 5.125 1.097 -2.566 1.00 0.00 H new ATOM 0 HA LEU A 15 4.693 2.441 -5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.375 1.404 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.998 2.674 -5.443 1.00 0.00 H new ATOM 0 HG LEU A 15 6.032 3.188 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.285 3.817 -1.860 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.195 2.075 -2.211 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.004 3.173 -3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.939 5.431 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.656 4.787 -4.698 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.887 4.840 -4.511 1.00 0.00 H new ATOM 206 N ASN A 16 5.491 0.241 -6.420 1.00 0.00 N ATOM 207 CA ASN A 16 5.452 -1.040 -7.095 1.00 0.00 C ATOM 208 C ASN A 16 4.159 -1.767 -6.756 1.00 0.00 C ATOM 209 O ASN A 16 4.110 -2.548 -5.809 1.00 0.00 O ATOM 210 CB ASN A 16 6.663 -1.870 -6.677 1.00 0.00 C ATOM 211 CG ASN A 16 7.947 -1.282 -7.247 1.00 0.00 C ATOM 212 OD1 ASN A 16 8.139 -1.267 -8.460 1.00 0.00 O ATOM 213 ND2 ASN A 16 8.826 -0.797 -6.367 1.00 0.00 N ATOM 0 H ASN A 16 5.773 1.021 -7.014 1.00 0.00 H new ATOM 0 HA ASN A 16 5.485 -0.886 -8.174 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.726 -1.906 -5.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.543 -2.896 -7.024 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.703 -0.391 -6.693 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.621 -0.832 -5.369 1.00 0.00 H new ATOM 220 N GLY A 17 3.107 -1.507 -7.536 1.00 0.00 N ATOM 221 CA GLY A 17 1.821 -2.137 -7.314 1.00 0.00 C ATOM 222 C GLY A 17 1.360 -1.905 -5.882 1.00 0.00 C ATOM 223 O GLY A 17 1.184 -2.852 -5.119 1.00 0.00 O ATOM 0 H GLY A 17 3.129 -0.862 -8.326 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.086 -1.733 -8.010 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.893 -3.207 -7.511 1.00 0.00 H new ATOM 227 N GLY A 18 1.163 -0.635 -5.517 1.00 0.00 N ATOM 228 CA GLY A 18 0.725 -0.286 -4.181 1.00 0.00 C ATOM 229 C GLY A 18 -0.778 -0.049 -4.163 1.00 0.00 C ATOM 230 O GLY A 18 -1.242 1.042 -4.484 1.00 0.00 O ATOM 0 H GLY A 18 1.303 0.163 -6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.982 -1.085 -3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.245 0.610 -3.843 1.00 0.00 H new ATOM 234 N VAL A 19 -1.540 -1.079 -3.787 1.00 0.00 N ATOM 235 CA VAL A 19 -2.984 -0.982 -3.729 1.00 0.00 C ATOM 236 C VAL A 19 -3.415 -0.534 -2.340 1.00 0.00 C ATOM 237 O VAL A 19 -3.159 -1.225 -1.357 1.00 0.00 O ATOM 238 CB VAL A 19 -3.599 -2.335 -4.076 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.033 -2.391 -3.557 1.00 0.00 C ATOM 240 CG2 VAL A 19 -3.599 -2.520 -5.591 1.00 0.00 C ATOM 0 H VAL A 19 -1.170 -1.991 -3.519 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.332 -0.244 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.014 -3.129 -3.612 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.472 -3.357 -3.805 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.034 -2.259 -2.475 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.619 -1.597 -4.020 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.038 -3.486 -5.840 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.184 -1.726 -6.055 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.575 -2.481 -5.962 1.00 0.00 H new ATOM 250 N CYS A 20 -4.070 0.627 -2.262 1.00 0.00 N ATOM 251 CA CYS A 20 -4.535 1.163 -0.998 1.00 0.00 C ATOM 252 C CYS A 20 -5.397 0.128 -0.291 1.00 0.00 C ATOM 253 O CYS A 20 -6.144 -0.604 -0.937 1.00 0.00 O ATOM 254 CB CYS A 20 -5.324 2.445 -1.250 1.00 0.00 C ATOM 255 SG CYS A 20 -6.477 2.697 0.122 1.00 0.00 S ATOM 0 H CYS A 20 -4.287 1.211 -3.070 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.684 1.398 -0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.647 3.295 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.868 2.375 -2.192 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.156 3.788 -0.077 1.00 0.00 H new ATOM 260 N MET A 21 -5.294 0.066 1.039 1.00 0.00 N ATOM 261 CA MET A 21 -6.063 -0.881 1.821 1.00 0.00 C ATOM 262 C MET A 21 -6.317 -0.319 3.212 1.00 0.00 C ATOM 263 O MET A 21 -5.543 -0.561 4.135 1.00 0.00 O ATOM 264 CB MET A 21 -5.307 -2.204 1.902 1.00 0.00 C ATOM 265 CG MET A 21 -6.257 -3.305 2.366 1.00 0.00 C ATOM 266 SD MET A 21 -7.757 -3.452 1.363 1.00 0.00 S ATOM 267 CE MET A 21 -8.990 -3.476 2.689 1.00 0.00 C ATOM 0 H MET A 21 -4.681 0.666 1.590 1.00 0.00 H new ATOM 0 HA MET A 21 -7.026 -1.056 1.342 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.889 -2.456 0.928 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.470 -2.115 2.595 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.728 -4.258 2.352 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.541 -3.114 3.401 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.987 -3.563 2.257 1.00 0.00 H new ATOM 0 HE2 MET A 21 -8.803 -4.327 3.345 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.923 -2.553 3.265 1.00 0.00 H new ATOM 277 N HIS A 22 -7.408 0.436 3.361 1.00 0.00 N ATOM 278 CA HIS A 22 -7.756 1.028 4.637 1.00 0.00 C ATOM 279 C HIS A 22 -8.668 0.090 5.414 1.00 0.00 C ATOM 280 O HIS A 22 -9.774 -0.213 4.972 1.00 0.00 O ATOM 281 CB HIS A 22 -8.438 2.373 4.403 1.00 0.00 C ATOM 282 CG HIS A 22 -9.293 2.800 5.564 1.00 0.00 C ATOM 283 ND1 HIS A 22 -10.616 3.175 5.503 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.895 2.887 6.870 1.00 0.00 C ATOM 285 CE1 HIS A 22 -11.003 3.480 6.754 1.00 0.00 C ATOM 286 NE2 HIS A 22 -9.991 3.320 7.623 1.00 0.00 N ATOM 0 H HIS A 22 -8.061 0.647 2.607 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.852 1.189 5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.679 3.133 4.217 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.054 2.312 3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.910 2.662 7.251 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.995 3.810 7.024 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.017 3.482 8.630 1.00 0.00 H new ATOM 294 N ILE A 23 -8.200 -0.371 6.577 1.00 0.00 N ATOM 295 CA ILE A 23 -8.972 -1.269 7.412 1.00 0.00 C ATOM 296 C ILE A 23 -9.817 -0.465 8.390 1.00 0.00 C ATOM 297 O ILE A 23 -9.291 0.357 9.137 1.00 0.00 O ATOM 298 CB ILE A 23 -8.027 -2.208 8.156 1.00 0.00 C ATOM 299 CG1 ILE A 23 -7.102 -2.897 7.157 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.841 -3.260 8.905 1.00 0.00 C ATOM 301 CD1 ILE A 23 -6.481 -4.131 7.806 1.00 0.00 C ATOM 0 H ILE A 23 -7.284 -0.130 6.955 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.641 -1.866 6.792 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.431 -1.635 8.867 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.660 -3.184 6.266 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.320 -2.209 6.835 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.167 -3.931 9.437 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.501 -2.768 9.619 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.437 -3.833 8.194 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.820 -4.624 7.093 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.909 -3.831 8.684 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.270 -4.821 8.106 1.00 0.00 H new ATOM 313 N GLU A 24 -11.130 -0.705 8.385 1.00 0.00 N ATOM 314 CA GLU A 24 -12.036 -0.003 9.272 1.00 0.00 C ATOM 315 C GLU A 24 -11.887 -0.530 10.692 1.00 0.00 C ATOM 316 O GLU A 24 -11.972 0.230 11.653 1.00 0.00 O ATOM 317 CB GLU A 24 -13.469 -0.180 8.778 1.00 0.00 C ATOM 318 CG GLU A 24 -14.380 0.817 9.488 1.00 0.00 C ATOM 319 CD GLU A 24 -15.826 0.345 9.462 1.00 0.00 C ATOM 320 OE1 GLU A 24 -16.046 -0.832 9.820 1.00 0.00 O ATOM 321 OE2 GLU A 24 -16.685 1.171 9.085 1.00 0.00 O ATOM 0 H GLU A 24 -11.582 -1.383 7.772 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.794 1.060 9.275 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -13.515 -0.026 7.700 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.808 -1.198 8.969 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.053 0.943 10.520 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.303 1.792 9.007 1.00 0.00 H new ATOM 328 N SER A 25 -11.661 -1.840 10.821 1.00 0.00 N ATOM 329 CA SER A 25 -11.498 -2.462 12.119 1.00 0.00 C ATOM 330 C SER A 25 -10.181 -2.022 12.743 1.00 0.00 C ATOM 331 O SER A 25 -10.161 -1.152 13.610 1.00 0.00 O ATOM 332 CB SER A 25 -11.543 -3.980 11.964 1.00 0.00 C ATOM 333 OG SER A 25 -12.854 -4.438 12.207 1.00 0.00 O ATOM 0 H SER A 25 -11.588 -2.485 10.034 1.00 0.00 H new ATOM 0 HA SER A 25 -12.309 -2.152 12.778 1.00 0.00 H new ATOM 0 HB2 SER A 25 -11.228 -4.263 10.960 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.848 -4.448 12.661 1.00 0.00 H new ATOM 0 HG SER A 25 -12.884 -5.412 12.106 1.00 0.00 H new ATOM 339 N LEU A 26 -9.078 -2.626 12.295 1.00 0.00 N ATOM 340 CA LEU A 26 -7.763 -2.294 12.808 1.00 0.00 C ATOM 341 C LEU A 26 -7.617 -0.783 12.917 1.00 0.00 C ATOM 342 O LEU A 26 -6.776 -0.290 13.665 1.00 0.00 O ATOM 343 CB LEU A 26 -6.696 -2.875 11.884 1.00 0.00 C ATOM 344 CG LEU A 26 -6.591 -4.380 12.113 1.00 0.00 C ATOM 345 CD1 LEU A 26 -5.875 -4.645 13.434 1.00 0.00 C ATOM 346 CD2 LEU A 26 -7.990 -4.987 12.161 1.00 0.00 C ATOM 0 H LEU A 26 -9.078 -3.349 11.575 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.638 -2.723 13.802 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.950 -2.671 10.844 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.734 -2.399 12.076 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.027 -4.833 11.297 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.800 -5.720 13.598 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.875 -4.212 13.399 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.438 -4.192 14.250 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.915 -6.062 12.325 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.555 -4.535 12.976 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.501 -4.799 11.217 1.00 0.00 H new ATOM 358 N ASP A 27 -8.441 -0.047 12.167 1.00 0.00 N ATOM 359 CA ASP A 27 -8.399 1.401 12.181 1.00 0.00 C ATOM 360 C ASP A 27 -6.968 1.877 11.980 1.00 0.00 C ATOM 361 O ASP A 27 -6.490 2.740 12.713 1.00 0.00 O ATOM 362 CB ASP A 27 -8.958 1.911 13.506 1.00 0.00 C ATOM 363 CG ASP A 27 -9.874 3.106 13.286 1.00 0.00 C ATOM 364 OD1 ASP A 27 -9.330 4.227 13.176 1.00 0.00 O ATOM 365 OD2 ASP A 27 -11.102 2.878 13.231 1.00 0.00 O ATOM 0 H ASP A 27 -9.145 -0.441 11.543 1.00 0.00 H new ATOM 0 HA ASP A 27 -9.009 1.795 11.368 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -9.508 1.113 14.004 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -8.138 2.193 14.166 1.00 0.00 H new ATOM 370 N SER A 28 -6.283 1.312 10.982 1.00 0.00 N ATOM 371 CA SER A 28 -4.913 1.683 10.691 1.00 0.00 C ATOM 372 C SER A 28 -4.743 1.897 9.194 1.00 0.00 C ATOM 373 O SER A 28 -5.724 1.961 8.457 1.00 0.00 O ATOM 374 CB SER A 28 -3.974 0.588 11.191 1.00 0.00 C ATOM 375 OG SER A 28 -2.639 1.025 11.072 1.00 0.00 O ATOM 0 H SER A 28 -6.664 0.595 10.365 1.00 0.00 H new ATOM 0 HA SER A 28 -4.668 2.615 11.201 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.198 0.348 12.230 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.122 -0.325 10.614 1.00 0.00 H new ATOM 0 HG SER A 28 -2.035 0.324 11.394 1.00 0.00 H new ATOM 381 N TYR A 29 -3.490 2.008 8.745 1.00 0.00 N ATOM 382 CA TYR A 29 -3.199 2.215 7.341 1.00 0.00 C ATOM 383 C TYR A 29 -2.228 1.149 6.852 1.00 0.00 C ATOM 384 O TYR A 29 -1.161 0.964 7.433 1.00 0.00 O ATOM 385 CB TYR A 29 -2.613 3.610 7.145 1.00 0.00 C ATOM 386 CG TYR A 29 -3.063 4.279 5.868 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.428 4.363 5.565 1.00 0.00 C ATOM 388 CD2 TYR A 29 -2.117 4.816 4.987 1.00 0.00 C ATOM 389 CE1 TYR A 29 -4.846 4.983 4.382 1.00 0.00 C ATOM 390 CE2 TYR A 29 -2.535 5.436 3.804 1.00 0.00 C ATOM 391 CZ TYR A 29 -3.899 5.520 3.501 1.00 0.00 C ATOM 392 OH TYR A 29 -4.306 6.125 2.348 1.00 0.00 O ATOM 0 H TYR A 29 -2.665 1.957 9.343 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.118 2.135 6.760 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.894 4.236 7.992 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.525 3.542 7.146 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.158 3.949 6.245 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.064 4.752 5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.899 5.047 4.149 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.805 5.850 3.124 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.523 6.444 1.852 1.00 0.00 H new ATOM 402 N THR A 30 -2.602 0.446 5.781 1.00 0.00 N ATOM 403 CA THR A 30 -1.763 -0.595 5.222 1.00 0.00 C ATOM 404 C THR A 30 -1.815 -0.544 3.702 1.00 0.00 C ATOM 405 O THR A 30 -2.703 0.084 3.129 1.00 0.00 O ATOM 406 CB THR A 30 -2.231 -1.954 5.734 1.00 0.00 C ATOM 407 OG1 THR A 30 -3.240 -2.453 4.885 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.785 -1.802 7.148 1.00 0.00 C ATOM 0 H THR A 30 -3.484 0.586 5.288 1.00 0.00 H new ATOM 0 HA THR A 30 -0.730 -0.439 5.534 1.00 0.00 H new ATOM 0 HB THR A 30 -1.390 -2.647 5.746 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.901 -1.750 4.714 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.119 -2.773 7.514 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.006 -1.416 7.805 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.626 -1.109 7.137 1.00 0.00 H new ATOM 416 N CYS A 31 -0.858 -1.209 3.050 1.00 0.00 N ATOM 417 CA CYS A 31 -0.794 -1.241 1.603 1.00 0.00 C ATOM 418 C CYS A 31 -0.477 -2.655 1.138 1.00 0.00 C ATOM 419 O CYS A 31 0.204 -3.401 1.839 1.00 0.00 O ATOM 420 CB CYS A 31 0.269 -0.260 1.118 1.00 0.00 C ATOM 421 SG CYS A 31 -0.555 1.157 0.350 1.00 0.00 S ATOM 0 H CYS A 31 -0.116 -1.733 3.513 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.756 -0.946 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.888 0.070 1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.932 -0.745 0.402 1.00 0.00 H new ATOM 426 N ASN A 32 -0.972 -3.025 -0.045 1.00 0.00 N ATOM 427 CA ASN A 32 -0.736 -4.346 -0.592 1.00 0.00 C ATOM 428 C ASN A 32 0.427 -4.301 -1.573 1.00 0.00 C ATOM 429 O ASN A 32 0.448 -3.470 -2.478 1.00 0.00 O ATOM 430 CB ASN A 32 -2.004 -4.843 -1.280 1.00 0.00 C ATOM 431 CG ASN A 32 -2.129 -6.355 -1.160 1.00 0.00 C ATOM 432 OD1 ASN A 32 -1.412 -7.094 -1.831 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.043 -6.814 -0.302 1.00 0.00 N ATOM 0 H ASN A 32 -1.540 -2.420 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.479 -5.035 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.876 -4.365 -0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -1.988 -4.558 -2.332 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.170 -7.819 -0.181 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.614 -6.160 0.233 1.00 0.00 H new ATOM 440 N CYS A 33 1.396 -5.201 -1.390 1.00 0.00 N ATOM 441 CA CYS A 33 2.557 -5.267 -2.255 1.00 0.00 C ATOM 442 C CYS A 33 2.662 -6.658 -2.864 1.00 0.00 C ATOM 443 O CYS A 33 2.154 -7.623 -2.296 1.00 0.00 O ATOM 444 CB CYS A 33 3.810 -4.931 -1.450 1.00 0.00 C ATOM 445 SG CYS A 33 3.881 -3.139 -1.205 1.00 0.00 S ATOM 0 H CYS A 33 1.391 -5.895 -0.643 1.00 0.00 H new ATOM 0 HA CYS A 33 2.458 -4.543 -3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.789 -5.443 -0.488 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.700 -5.276 -1.976 1.00 0.00 H new ATOM 450 N VAL A 34 3.321 -6.760 -4.020 1.00 0.00 N ATOM 451 CA VAL A 34 3.486 -8.030 -4.697 1.00 0.00 C ATOM 452 C VAL A 34 4.723 -8.740 -4.164 1.00 0.00 C ATOM 453 O VAL A 34 5.503 -8.154 -3.416 1.00 0.00 O ATOM 454 CB VAL A 34 3.604 -7.794 -6.200 1.00 0.00 C ATOM 455 CG1 VAL A 34 3.022 -8.989 -6.950 1.00 0.00 C ATOM 456 CG2 VAL A 34 2.833 -6.532 -6.577 1.00 0.00 C ATOM 0 H VAL A 34 3.748 -5.969 -4.502 1.00 0.00 H new ATOM 0 HA VAL A 34 2.618 -8.662 -4.510 1.00 0.00 H new ATOM 0 HB VAL A 34 4.654 -7.673 -6.468 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.106 -8.821 -8.024 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.571 -9.891 -6.680 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.972 -9.110 -6.683 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.916 -6.362 -7.650 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.783 -6.653 -6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.248 -5.678 -6.041 1.00 0.00 H new ATOM 466 N ILE A 35 4.900 -10.005 -4.551 1.00 0.00 N ATOM 467 CA ILE A 35 6.038 -10.788 -4.114 1.00 0.00 C ATOM 468 C ILE A 35 7.283 -10.356 -4.877 1.00 0.00 C ATOM 469 O ILE A 35 7.248 -10.214 -6.097 1.00 0.00 O ATOM 470 CB ILE A 35 5.752 -12.270 -4.338 1.00 0.00 C ATOM 471 CG1 ILE A 35 4.550 -12.690 -3.498 1.00 0.00 C ATOM 472 CG2 ILE A 35 6.971 -13.091 -3.927 1.00 0.00 C ATOM 473 CD1 ILE A 35 4.678 -12.099 -2.096 1.00 0.00 C ATOM 0 H ILE A 35 4.261 -10.504 -5.170 1.00 0.00 H new ATOM 0 HA ILE A 35 6.212 -10.623 -3.051 1.00 0.00 H new ATOM 0 HB ILE A 35 5.536 -12.442 -5.392 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.628 -12.347 -3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.494 -13.777 -3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.767 -14.150 -4.087 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.830 -12.792 -4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.187 -12.918 -2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.819 -12.399 -1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.593 -12.464 -1.629 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.713 -11.012 -2.161 1.00 0.00 H new ATOM 485 N GLY A 36 8.387 -10.148 -4.154 1.00 0.00 N ATOM 486 CA GLY A 36 9.632 -9.735 -4.769 1.00 0.00 C ATOM 487 C GLY A 36 9.964 -8.302 -4.376 1.00 0.00 C ATOM 488 O GLY A 36 11.130 -7.914 -4.352 1.00 0.00 O ATOM 0 H GLY A 36 8.434 -10.262 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.437 -10.401 -4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.554 -9.813 -5.853 1.00 0.00 H new ATOM 492 N TYR A 37 8.931 -7.514 -4.067 1.00 0.00 N ATOM 493 CA TYR A 37 9.116 -6.130 -3.680 1.00 0.00 C ATOM 494 C TYR A 37 9.152 -6.019 -2.162 1.00 0.00 C ATOM 495 O TYR A 37 8.224 -6.455 -1.483 1.00 0.00 O ATOM 496 CB TYR A 37 7.984 -5.286 -4.257 1.00 0.00 C ATOM 497 CG TYR A 37 8.090 -5.075 -5.749 1.00 0.00 C ATOM 498 CD1 TYR A 37 9.073 -4.224 -6.268 1.00 0.00 C ATOM 499 CD2 TYR A 37 7.205 -5.731 -6.613 1.00 0.00 C ATOM 500 CE1 TYR A 37 9.170 -4.029 -7.651 1.00 0.00 C ATOM 501 CE2 TYR A 37 7.302 -5.536 -7.996 1.00 0.00 C ATOM 502 CZ TYR A 37 8.285 -4.685 -8.515 1.00 0.00 C ATOM 503 OH TYR A 37 8.380 -4.494 -9.862 1.00 0.00 O ATOM 0 H TYR A 37 7.958 -7.820 -4.080 1.00 0.00 H new ATOM 0 HA TYR A 37 10.063 -5.762 -4.074 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.032 -5.767 -4.033 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.975 -4.316 -3.761 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.756 -3.718 -5.602 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.447 -6.388 -6.212 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.928 -3.372 -8.052 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.619 -6.042 -8.662 1.00 0.00 H new ATOM 0 HH TYR A 37 7.692 -5.023 -10.317 1.00 0.00 H new ATOM 513 N SER A 38 10.227 -5.434 -1.630 1.00 0.00 N ATOM 514 CA SER A 38 10.376 -5.268 -0.198 1.00 0.00 C ATOM 515 C SER A 38 10.741 -3.825 0.119 1.00 0.00 C ATOM 516 O SER A 38 10.902 -3.007 -0.784 1.00 0.00 O ATOM 517 CB SER A 38 11.451 -6.223 0.314 1.00 0.00 C ATOM 518 OG SER A 38 11.235 -6.482 1.683 1.00 0.00 O ATOM 0 H SER A 38 11.005 -5.069 -2.179 1.00 0.00 H new ATOM 0 HA SER A 38 9.434 -5.501 0.299 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.425 -7.154 -0.252 1.00 0.00 H new ATOM 0 HB3 SER A 38 12.439 -5.788 0.167 1.00 0.00 H new ATOM 0 HG SER A 38 11.924 -7.096 2.012 1.00 0.00 H new ATOM 524 N GLY A 39 10.873 -3.513 1.411 1.00 0.00 N ATOM 525 CA GLY A 39 11.218 -2.172 1.838 1.00 0.00 C ATOM 526 C GLY A 39 10.031 -1.516 2.528 1.00 0.00 C ATOM 527 O GLY A 39 8.881 -1.816 2.214 1.00 0.00 O ATOM 0 H GLY A 39 10.744 -4.178 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.069 -2.207 2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 39 11.522 -1.576 0.978 1.00 0.00 H new ATOM 531 N ASP A 40 10.313 -0.616 3.473 1.00 0.00 N ATOM 532 CA ASP A 40 9.271 0.077 4.204 1.00 0.00 C ATOM 533 C ASP A 40 8.163 0.496 3.249 1.00 0.00 C ATOM 534 O ASP A 40 7.030 0.721 3.669 1.00 0.00 O ATOM 535 CB ASP A 40 9.867 1.293 4.908 1.00 0.00 C ATOM 536 CG ASP A 40 10.170 2.403 3.912 1.00 0.00 C ATOM 537 OD1 ASP A 40 10.701 2.067 2.832 1.00 0.00 O ATOM 538 OD2 ASP A 40 9.866 3.567 4.250 1.00 0.00 O ATOM 0 H ASP A 40 11.261 -0.355 3.744 1.00 0.00 H new ATOM 0 HA ASP A 40 8.844 -0.588 4.955 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.172 1.657 5.664 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.781 1.006 5.428 1.00 0.00 H new ATOM 543 N ARG A 41 8.492 0.601 1.959 1.00 0.00 N ATOM 544 CA ARG A 41 7.527 0.993 0.952 1.00 0.00 C ATOM 545 C ARG A 41 7.701 0.134 -0.292 1.00 0.00 C ATOM 546 O ARG A 41 7.591 0.630 -1.411 1.00 0.00 O ATOM 547 CB ARG A 41 7.713 2.471 0.619 1.00 0.00 C ATOM 548 CG ARG A 41 7.694 3.289 1.907 1.00 0.00 C ATOM 549 CD ARG A 41 8.379 4.632 1.667 1.00 0.00 C ATOM 550 NE ARG A 41 7.693 5.392 0.623 1.00 0.00 N ATOM 551 CZ ARG A 41 8.087 6.613 0.236 1.00 0.00 C ATOM 552 NH1 ARG A 41 9.153 7.187 0.812 1.00 0.00 N ATOM 553 NH2 ARG A 41 7.416 7.261 -0.726 1.00 0.00 N ATOM 0 H ARG A 41 9.427 0.417 1.595 1.00 0.00 H new ATOM 0 HA ARG A 41 6.517 0.844 1.333 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.657 2.621 0.094 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.920 2.807 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.667 3.446 2.235 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.204 2.746 2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.392 5.208 2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 41 9.418 4.468 1.379 1.00 0.00 H new ATOM 0 HE ARG A 41 6.880 4.975 0.170 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.664 6.694 1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.453 8.116 0.518 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.605 6.825 -1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.717 8.190 -1.020 1.00 0.00 H new ATOM 567 N CYS A 42 7.972 -1.158 -0.093 1.00 0.00 N ATOM 568 CA CYS A 42 8.158 -2.082 -1.193 1.00 0.00 C ATOM 569 C CYS A 42 8.993 -1.419 -2.280 1.00 0.00 C ATOM 570 O CYS A 42 8.576 -1.363 -3.435 1.00 0.00 O ATOM 571 CB CYS A 42 6.797 -2.507 -1.737 1.00 0.00 C ATOM 572 SG CYS A 42 5.687 -2.821 -0.343 1.00 0.00 S ATOM 0 H CYS A 42 8.066 -1.582 0.830 1.00 0.00 H new ATOM 0 HA CYS A 42 8.685 -2.970 -0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.386 -1.727 -2.379 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.898 -3.403 -2.349 1.00 0.00 H new ATOM 577 N GLU A 43 10.173 -0.917 -1.910 1.00 0.00 N ATOM 578 CA GLU A 43 11.054 -0.263 -2.857 1.00 0.00 C ATOM 579 C GLU A 43 12.089 -1.253 -3.372 1.00 0.00 C ATOM 580 O GLU A 43 12.371 -1.299 -4.567 1.00 0.00 O ATOM 581 CB GLU A 43 11.731 0.926 -2.182 1.00 0.00 C ATOM 582 CG GLU A 43 12.881 1.419 -3.056 1.00 0.00 C ATOM 583 CD GLU A 43 12.357 2.063 -4.331 1.00 0.00 C ATOM 584 OE1 GLU A 43 12.190 1.315 -5.318 1.00 0.00 O ATOM 585 OE2 GLU A 43 12.133 3.293 -4.295 1.00 0.00 O ATOM 0 H GLU A 43 10.534 -0.955 -0.957 1.00 0.00 H new ATOM 0 HA GLU A 43 10.475 0.099 -3.707 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.010 1.728 -2.025 1.00 0.00 H new ATOM 0 HB3 GLU A 43 12.105 0.636 -1.200 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.482 2.139 -2.501 1.00 0.00 H new ATOM 0 HG3 GLU A 43 13.535 0.584 -3.308 1.00 0.00 H new ATOM 592 N HIS A 44 12.657 -2.050 -2.463 1.00 0.00 N ATOM 593 CA HIS A 44 13.657 -3.032 -2.829 1.00 0.00 C ATOM 594 C HIS A 44 13.056 -4.056 -3.782 1.00 0.00 C ATOM 595 O HIS A 44 12.512 -5.069 -3.347 1.00 0.00 O ATOM 596 CB HIS A 44 14.186 -3.712 -1.569 1.00 0.00 C ATOM 597 CG HIS A 44 15.098 -4.869 -1.873 1.00 0.00 C ATOM 598 ND1 HIS A 44 16.366 -4.786 -2.400 1.00 0.00 N ATOM 599 CD2 HIS A 44 14.814 -6.193 -1.676 1.00 0.00 C ATOM 600 CE1 HIS A 44 16.834 -6.042 -2.516 1.00 0.00 C ATOM 601 NE2 HIS A 44 15.926 -6.934 -2.088 1.00 0.00 N ATOM 0 H HIS A 44 12.434 -2.027 -1.468 1.00 0.00 H new ATOM 0 HA HIS A 44 14.486 -2.538 -3.336 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.723 -2.981 -0.965 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.346 -4.065 -0.971 1.00 0.00 H new ATOM 0 HD2 HIS A 44 13.895 -6.594 -1.274 1.00 0.00 H new ATOM 0 HE1 HIS A 44 17.810 -6.299 -2.902 1.00 0.00 H new ATOM 0 HE2 HIS A 44 16.027 -7.949 -2.068 1.00 0.00 H new ATOM 609 N ALA A 45 13.154 -3.788 -5.086 1.00 0.00 N ATOM 610 CA ALA A 45 12.620 -4.683 -6.093 1.00 0.00 C ATOM 611 C ALA A 45 13.519 -5.905 -6.225 1.00 0.00 C ATOM 612 O ALA A 45 14.703 -5.778 -6.527 1.00 0.00 O ATOM 613 CB ALA A 45 12.513 -3.944 -7.423 1.00 0.00 C ATOM 0 H ALA A 45 13.602 -2.952 -5.462 1.00 0.00 H new ATOM 0 HA ALA A 45 11.626 -5.018 -5.798 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.111 -4.616 -8.181 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.850 -3.086 -7.310 1.00 0.00 H new ATOM 0 HB3 ALA A 45 13.501 -3.601 -7.729 1.00 0.00 H new