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 Set 1.1: A 20 CYS SG : rot 79:sc= 0.852 USER MOD Set 1.2: A 29 TYR OH : rot -109:sc= 1.06 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= 0.292 X(o=0.29,f=-0.0081) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.89! K(o=-2.9!,f=-1) USER MOD Single : A 25 SER OG : rot 126:sc= -0.368 USER MOD Single : A 28 SER OG : rot 180:sc= 0.144 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.167 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= -1.4 X(o=-1.4,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 94 N SER A 8 -5.375 10.893 -1.076 1.00 0.00 N ATOM 95 CA SER A 8 -4.314 11.025 -2.053 1.00 0.00 C ATOM 96 C SER A 8 -3.343 12.113 -1.618 1.00 0.00 C ATOM 97 O SER A 8 -2.856 12.883 -2.443 1.00 0.00 O ATOM 98 CB SER A 8 -4.917 11.353 -3.417 1.00 0.00 C ATOM 99 OG SER A 8 -4.570 10.343 -4.338 1.00 0.00 O ATOM 0 HA SER A 8 -3.766 10.086 -2.128 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.001 11.432 -3.338 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.552 12.319 -3.765 1.00 0.00 H new ATOM 0 HG SER A 8 -4.958 10.551 -5.214 1.00 0.00 H new ATOM 105 N SER A 9 -3.060 12.175 -0.314 1.00 0.00 N ATOM 106 CA SER A 9 -2.149 13.165 0.223 1.00 0.00 C ATOM 107 C SER A 9 -0.964 12.473 0.883 1.00 0.00 C ATOM 108 O SER A 9 -0.054 13.131 1.381 1.00 0.00 O ATOM 109 CB SER A 9 -2.889 14.044 1.228 1.00 0.00 C ATOM 110 OG SER A 9 -3.377 13.244 2.282 1.00 0.00 O ATOM 0 H SER A 9 -3.455 11.545 0.384 1.00 0.00 H new ATOM 0 HA SER A 9 -1.774 13.794 -0.584 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.220 14.811 1.619 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.714 14.561 0.737 1.00 0.00 H new ATOM 0 HG SER A 9 -3.851 13.808 2.928 1.00 0.00 H new ATOM 116 N TYR A 10 -0.977 11.138 0.883 1.00 0.00 N ATOM 117 CA TYR A 10 0.093 10.365 1.480 1.00 0.00 C ATOM 118 C TYR A 10 1.322 10.406 0.582 1.00 0.00 C ATOM 119 O TYR A 10 2.410 10.010 0.997 1.00 0.00 O ATOM 120 CB TYR A 10 -0.375 8.928 1.689 1.00 0.00 C ATOM 121 CG TYR A 10 -0.765 8.623 3.116 1.00 0.00 C ATOM 122 CD1 TYR A 10 -1.667 9.456 3.789 1.00 0.00 C ATOM 123 CD2 TYR A 10 -0.224 7.507 3.766 1.00 0.00 C ATOM 124 CE1 TYR A 10 -2.028 9.174 5.111 1.00 0.00 C ATOM 125 CE2 TYR A 10 -0.586 7.224 5.089 1.00 0.00 C ATOM 126 CZ TYR A 10 -1.488 8.057 5.762 1.00 0.00 C ATOM 127 OH TYR A 10 -1.840 7.782 7.050 1.00 0.00 O ATOM 0 H TYR A 10 -1.723 10.577 0.473 1.00 0.00 H new ATOM 0 HA TYR A 10 0.359 10.791 2.447 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.228 8.734 1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.420 8.247 1.385 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.084 10.317 3.287 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.472 6.865 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.723 9.817 5.630 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.169 6.363 5.590 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.376 6.973 7.350 1.00 0.00 H new ATOM 137 N ASP A 11 1.146 10.886 -0.650 1.00 0.00 N ATOM 138 CA ASP A 11 2.239 10.976 -1.599 1.00 0.00 C ATOM 139 C ASP A 11 2.522 9.602 -2.189 1.00 0.00 C ATOM 140 O ASP A 11 3.637 9.095 -2.082 1.00 0.00 O ATOM 141 CB ASP A 11 3.476 11.529 -0.897 1.00 0.00 C ATOM 142 CG ASP A 11 4.396 12.227 -1.888 1.00 0.00 C ATOM 143 OD1 ASP A 11 3.935 13.224 -2.485 1.00 0.00 O ATOM 144 OD2 ASP A 11 5.543 11.751 -2.031 1.00 0.00 O ATOM 0 H ASP A 11 0.250 11.218 -1.008 1.00 0.00 H new ATOM 0 HA ASP A 11 1.967 11.650 -2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.174 12.230 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.013 10.718 -0.405 1.00 0.00 H new ATOM 149 N GLY A 12 1.509 8.997 -2.813 1.00 0.00 N ATOM 150 CA GLY A 12 1.658 7.687 -3.414 1.00 0.00 C ATOM 151 C GLY A 12 2.559 6.812 -2.554 1.00 0.00 C ATOM 152 O GLY A 12 3.614 6.369 -3.003 1.00 0.00 O ATOM 0 H GLY A 12 0.578 9.402 -2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.681 7.217 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.080 7.784 -4.414 1.00 0.00 H new ATOM 156 N TYR A 13 2.139 6.563 -1.311 1.00 0.00 N ATOM 157 CA TYR A 13 2.908 5.746 -0.395 1.00 0.00 C ATOM 158 C TYR A 13 3.158 4.376 -1.010 1.00 0.00 C ATOM 159 O TYR A 13 4.296 4.031 -1.319 1.00 0.00 O ATOM 160 CB TYR A 13 2.154 5.617 0.925 1.00 0.00 C ATOM 161 CG TYR A 13 2.972 4.990 2.028 1.00 0.00 C ATOM 162 CD1 TYR A 13 4.148 5.610 2.467 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.554 3.788 2.612 1.00 0.00 C ATOM 164 CE1 TYR A 13 4.907 5.028 3.490 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.313 3.205 3.635 1.00 0.00 C ATOM 166 CZ TYR A 13 4.489 3.825 4.073 1.00 0.00 C ATOM 167 OH TYR A 13 5.228 3.258 5.069 1.00 0.00 O ATOM 0 H TYR A 13 1.266 6.921 -0.923 1.00 0.00 H new ATOM 0 HA TYR A 13 3.872 6.217 -0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.826 6.606 1.245 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.257 5.019 0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.470 6.537 2.017 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.646 3.310 2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.814 5.506 3.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.991 2.278 4.085 1.00 0.00 H new ATOM 0 HH TYR A 13 4.798 2.428 5.364 1.00 0.00 H new ATOM 177 N CYS A 14 2.088 3.596 -1.186 1.00 0.00 N ATOM 178 CA CYS A 14 2.190 2.271 -1.762 1.00 0.00 C ATOM 179 C CYS A 14 2.629 2.379 -3.215 1.00 0.00 C ATOM 180 O CYS A 14 2.095 3.193 -3.965 1.00 0.00 O ATOM 181 CB CYS A 14 0.842 1.564 -1.653 1.00 0.00 C ATOM 182 SG CYS A 14 -0.003 2.151 -0.164 1.00 0.00 S ATOM 0 H CYS A 14 1.139 3.870 -0.933 1.00 0.00 H new ATOM 0 HA CYS A 14 2.933 1.687 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.236 1.767 -2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.984 0.484 -1.606 1.00 0.00 H new ATOM 187 N LEU A 15 3.603 1.556 -3.612 1.00 0.00 N ATOM 188 CA LEU A 15 4.105 1.565 -4.971 1.00 0.00 C ATOM 189 C LEU A 15 4.059 0.157 -5.548 1.00 0.00 C ATOM 190 O LEU A 15 3.811 -0.805 -4.825 1.00 0.00 O ATOM 191 CB LEU A 15 5.531 2.107 -4.982 1.00 0.00 C ATOM 192 CG LEU A 15 5.697 3.126 -3.858 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.180 3.313 -3.555 1.00 0.00 C ATOM 194 CD2 LEU A 15 5.092 4.460 -4.287 1.00 0.00 C ATOM 0 H LEU A 15 4.056 0.875 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 15 3.480 2.210 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.242 1.291 -4.855 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.747 2.572 -5.944 1.00 0.00 H new ATOM 0 HG LEU A 15 5.187 2.767 -2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.298 4.041 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.612 2.360 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.691 3.672 -4.448 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.210 5.188 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.601 4.820 -5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.032 4.326 -4.502 1.00 0.00 H new ATOM 206 N ASN A 16 4.300 0.039 -6.856 1.00 0.00 N ATOM 207 CA ASN A 16 4.286 -1.248 -7.521 1.00 0.00 C ATOM 208 C ASN A 16 3.078 -2.054 -7.066 1.00 0.00 C ATOM 209 O ASN A 16 3.174 -2.858 -6.141 1.00 0.00 O ATOM 210 CB ASN A 16 5.581 -1.994 -7.210 1.00 0.00 C ATOM 211 CG ASN A 16 6.771 -1.314 -7.872 1.00 0.00 C ATOM 212 OD1 ASN A 16 6.838 -1.231 -9.096 1.00 0.00 O ATOM 213 ND2 ASN A 16 7.711 -0.826 -7.058 1.00 0.00 N ATOM 0 H ASN A 16 4.507 0.827 -7.469 1.00 0.00 H new ATOM 0 HA ASN A 16 4.214 -1.102 -8.599 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.733 -2.033 -6.131 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.505 -3.024 -7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.530 -0.359 -7.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.609 -0.920 -6.047 1.00 0.00 H new ATOM 220 N GLY A 17 1.935 -1.838 -7.721 1.00 0.00 N ATOM 221 CA GLY A 17 0.716 -2.544 -7.380 1.00 0.00 C ATOM 222 C GLY A 17 0.410 -2.382 -5.898 1.00 0.00 C ATOM 223 O GLY A 17 0.370 -3.361 -5.156 1.00 0.00 O ATOM 0 H GLY A 17 1.837 -1.176 -8.491 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.113 -2.160 -7.974 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.820 -3.601 -7.624 1.00 0.00 H new ATOM 227 N GLY A 18 0.191 -1.137 -5.467 1.00 0.00 N ATOM 228 CA GLY A 18 -0.109 -0.854 -4.078 1.00 0.00 C ATOM 229 C GLY A 18 -1.573 -0.464 -3.924 1.00 0.00 C ATOM 230 O GLY A 18 -1.950 0.670 -4.211 1.00 0.00 O ATOM 0 H GLY A 18 0.218 -0.313 -6.068 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.108 -1.730 -3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.529 -0.047 -3.718 1.00 0.00 H new ATOM 234 N VAL A 19 -2.398 -1.410 -3.470 1.00 0.00 N ATOM 235 CA VAL A 19 -3.813 -1.163 -3.280 1.00 0.00 C ATOM 236 C VAL A 19 -4.082 -0.802 -1.826 1.00 0.00 C ATOM 237 O VAL A 19 -3.911 -1.633 -0.937 1.00 0.00 O ATOM 238 CB VAL A 19 -4.604 -2.404 -3.685 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.068 -2.224 -3.296 1.00 0.00 C ATOM 240 CG2 VAL A 19 -4.499 -2.604 -5.194 1.00 0.00 C ATOM 0 H VAL A 19 -2.100 -2.355 -3.229 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.128 -0.328 -3.905 1.00 0.00 H new ATOM 0 HB VAL A 19 -4.197 -3.277 -3.174 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -6.633 -3.110 -3.585 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -6.143 -2.082 -2.218 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.475 -1.351 -3.807 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.064 -3.490 -5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.905 -1.732 -5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.453 -2.733 -5.472 1.00 0.00 H new ATOM 250 N CYS A 20 -4.506 0.441 -1.587 1.00 0.00 N ATOM 251 CA CYS A 20 -4.799 0.909 -0.247 1.00 0.00 C ATOM 252 C CYS A 20 -5.810 -0.021 0.408 1.00 0.00 C ATOM 253 O CYS A 20 -6.785 -0.424 -0.224 1.00 0.00 O ATOM 254 CB CYS A 20 -5.337 2.336 -0.313 1.00 0.00 C ATOM 255 SG CYS A 20 -5.323 3.039 1.354 1.00 0.00 S ATOM 0 H CYS A 20 -4.652 1.140 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.889 0.908 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.725 2.940 -0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.350 2.340 -0.716 1.00 0.00 H new ATOM 0 HG CYS A 20 -4.117 3.420 1.654 1.00 0.00 H new ATOM 260 N MET A 21 -5.579 -0.363 1.678 1.00 0.00 N ATOM 261 CA MET A 21 -6.470 -1.243 2.405 1.00 0.00 C ATOM 262 C MET A 21 -6.499 -0.851 3.875 1.00 0.00 C ATOM 263 O MET A 21 -5.671 -1.307 4.661 1.00 0.00 O ATOM 264 CB MET A 21 -6.003 -2.687 2.240 1.00 0.00 C ATOM 265 CG MET A 21 -7.206 -3.623 2.324 1.00 0.00 C ATOM 266 SD MET A 21 -8.460 -3.104 3.521 1.00 0.00 S ATOM 267 CE MET A 21 -8.943 -4.729 4.156 1.00 0.00 C ATOM 0 H MET A 21 -4.777 -0.038 2.218 1.00 0.00 H new ATOM 0 HA MET A 21 -7.480 -1.153 2.006 1.00 0.00 H new ATOM 0 HB2 MET A 21 -5.499 -2.810 1.281 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.279 -2.937 3.015 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.667 -3.695 1.339 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.858 -4.622 2.587 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.717 -4.608 4.914 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.327 -5.339 3.339 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.076 -5.219 4.598 1.00 0.00 H new ATOM 277 N HIS A 22 -7.460 -0.002 4.248 1.00 0.00 N ATOM 278 CA HIS A 22 -7.591 0.447 5.620 1.00 0.00 C ATOM 279 C HIS A 22 -8.399 -0.564 6.422 1.00 0.00 C ATOM 280 O HIS A 22 -9.578 -0.775 6.152 1.00 0.00 O ATOM 281 CB HIS A 22 -8.263 1.816 5.643 1.00 0.00 C ATOM 282 CG HIS A 22 -8.330 2.406 7.026 1.00 0.00 C ATOM 283 ND1 HIS A 22 -8.010 3.698 7.373 1.00 0.00 N ATOM 284 CD2 HIS A 22 -8.721 1.752 8.163 1.00 0.00 C ATOM 285 CE1 HIS A 22 -8.206 3.816 8.699 1.00 0.00 C ATOM 286 NE2 HIS A 22 -8.639 2.658 9.225 1.00 0.00 N ATOM 0 H HIS A 22 -8.156 0.384 3.611 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.604 0.532 6.074 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.717 2.495 4.988 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.272 1.728 5.241 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -9.036 0.721 8.228 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -8.038 4.720 9.265 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -8.863 2.476 10.203 1.00 0.00 H new ATOM 294 N ILE A 23 -7.758 -1.189 7.413 1.00 0.00 N ATOM 295 CA ILE A 23 -8.415 -2.171 8.252 1.00 0.00 C ATOM 296 C ILE A 23 -9.178 -1.469 9.366 1.00 0.00 C ATOM 297 O ILE A 23 -8.634 -0.597 10.039 1.00 0.00 O ATOM 298 CB ILE A 23 -7.373 -3.126 8.827 1.00 0.00 C ATOM 299 CG1 ILE A 23 -6.622 -3.807 7.687 1.00 0.00 C ATOM 300 CG2 ILE A 23 -8.069 -4.183 9.680 1.00 0.00 C ATOM 301 CD1 ILE A 23 -5.962 -5.083 8.203 1.00 0.00 C ATOM 0 H ILE A 23 -6.779 -1.025 7.648 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.126 -2.746 7.659 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.668 -2.567 9.443 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -7.309 -4.043 6.875 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.868 -3.133 7.281 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.326 -4.866 10.091 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.606 -3.697 10.495 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.773 -4.742 9.064 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.425 -5.570 7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.262 -4.834 9.001 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.726 -5.758 8.588 1.00 0.00 H new ATOM 313 N GLU A 24 -10.443 -1.851 9.559 1.00 0.00 N ATOM 314 CA GLU A 24 -11.269 -1.256 10.590 1.00 0.00 C ATOM 315 C GLU A 24 -10.947 -1.883 11.940 1.00 0.00 C ATOM 316 O GLU A 24 -10.911 -1.192 12.956 1.00 0.00 O ATOM 317 CB GLU A 24 -12.741 -1.457 10.238 1.00 0.00 C ATOM 318 CG GLU A 24 -13.564 -0.312 10.823 1.00 0.00 C ATOM 319 CD GLU A 24 -13.088 1.029 10.285 1.00 0.00 C ATOM 320 OE1 GLU A 24 -13.299 1.262 9.075 1.00 0.00 O ATOM 321 OE2 GLU A 24 -12.522 1.797 11.093 1.00 0.00 O ATOM 0 H GLU A 24 -10.910 -2.572 9.009 1.00 0.00 H new ATOM 0 HA GLU A 24 -11.064 -0.187 10.652 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -12.866 -1.493 9.156 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -13.093 -2.411 10.631 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -14.617 -0.454 10.578 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -13.485 -0.321 11.910 1.00 0.00 H new ATOM 328 N SER A 25 -10.712 -3.197 11.947 1.00 0.00 N ATOM 329 CA SER A 25 -10.393 -3.908 13.168 1.00 0.00 C ATOM 330 C SER A 25 -9.096 -3.369 13.756 1.00 0.00 C ATOM 331 O SER A 25 -9.120 -2.523 14.647 1.00 0.00 O ATOM 332 CB SER A 25 -10.272 -5.400 12.870 1.00 0.00 C ATOM 333 OG SER A 25 -9.380 -5.594 11.795 1.00 0.00 O ATOM 0 H SER A 25 -10.739 -3.784 11.113 1.00 0.00 H new ATOM 0 HA SER A 25 -11.189 -3.759 13.898 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.915 -5.930 13.753 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.250 -5.813 12.624 1.00 0.00 H new ATOM 0 HG SER A 25 -8.679 -6.224 12.062 1.00 0.00 H new ATOM 339 N LEU A 26 -7.962 -3.863 13.254 1.00 0.00 N ATOM 340 CA LEU A 26 -6.663 -3.430 13.729 1.00 0.00 C ATOM 341 C LEU A 26 -6.653 -1.918 13.898 1.00 0.00 C ATOM 342 O LEU A 26 -5.917 -1.388 14.728 1.00 0.00 O ATOM 343 CB LEU A 26 -5.588 -3.871 12.739 1.00 0.00 C ATOM 344 CG LEU A 26 -4.930 -5.153 13.240 1.00 0.00 C ATOM 345 CD1 LEU A 26 -4.313 -4.906 14.614 1.00 0.00 C ATOM 346 CD2 LEU A 26 -5.980 -6.255 13.345 1.00 0.00 C ATOM 0 H LEU A 26 -7.926 -4.566 12.516 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.455 -3.885 14.698 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.029 -4.036 11.756 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.840 -3.086 12.625 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.151 -5.458 12.542 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.843 -5.822 14.972 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.563 -4.118 14.540 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.092 -4.601 15.313 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.511 -7.172 13.703 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.759 -5.950 14.043 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.421 -6.432 12.364 1.00 0.00 H new ATOM 358 N ASP A 27 -7.473 -1.222 13.107 1.00 0.00 N ATOM 359 CA ASP A 27 -7.554 0.223 13.172 1.00 0.00 C ATOM 360 C ASP A 27 -6.199 0.831 12.837 1.00 0.00 C ATOM 361 O ASP A 27 -5.661 1.618 13.612 1.00 0.00 O ATOM 362 CB ASP A 27 -8.004 0.644 14.568 1.00 0.00 C ATOM 363 CG ASP A 27 -9.009 1.785 14.495 1.00 0.00 C ATOM 364 OD1 ASP A 27 -8.547 2.944 14.420 1.00 0.00 O ATOM 365 OD2 ASP A 27 -10.220 1.477 14.514 1.00 0.00 O ATOM 0 H ASP A 27 -8.089 -1.646 12.414 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.282 0.583 12.445 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.451 -0.207 15.082 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.139 0.953 15.155 1.00 0.00 H new ATOM 370 N SER A 28 -5.648 0.462 11.678 1.00 0.00 N ATOM 371 CA SER A 28 -4.362 0.972 11.248 1.00 0.00 C ATOM 372 C SER A 28 -4.364 1.173 9.739 1.00 0.00 C ATOM 373 O SER A 28 -5.408 1.080 9.099 1.00 0.00 O ATOM 374 CB SER A 28 -3.264 -0.004 11.662 1.00 0.00 C ATOM 375 OG SER A 28 -2.003 0.594 11.459 1.00 0.00 O ATOM 0 H SER A 28 -6.081 -0.191 11.025 1.00 0.00 H new ATOM 0 HA SER A 28 -4.172 1.935 11.722 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.383 -0.279 12.710 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.341 -0.923 11.080 1.00 0.00 H new ATOM 0 HG SER A 28 -1.297 -0.031 11.726 1.00 0.00 H new ATOM 381 N TYR A 29 -3.187 1.449 9.172 1.00 0.00 N ATOM 382 CA TYR A 29 -3.060 1.662 7.744 1.00 0.00 C ATOM 383 C TYR A 29 -2.048 0.685 7.165 1.00 0.00 C ATOM 384 O TYR A 29 -1.027 0.401 7.788 1.00 0.00 O ATOM 385 CB TYR A 29 -2.632 3.103 7.483 1.00 0.00 C ATOM 386 CG TYR A 29 -3.312 3.727 6.288 1.00 0.00 C ATOM 387 CD1 TYR A 29 -4.708 3.832 6.253 1.00 0.00 C ATOM 388 CD2 TYR A 29 -2.548 4.200 5.215 1.00 0.00 C ATOM 389 CE1 TYR A 29 -5.339 4.411 5.146 1.00 0.00 C ATOM 390 CE2 TYR A 29 -3.179 4.779 4.107 1.00 0.00 C ATOM 391 CZ TYR A 29 -4.575 4.885 4.073 1.00 0.00 C ATOM 392 OH TYR A 29 -5.190 5.449 2.994 1.00 0.00 O ATOM 0 H TYR A 29 -2.311 1.529 9.689 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.020 1.488 7.259 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.847 3.703 8.367 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.553 3.131 7.333 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.298 3.466 7.080 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.471 4.118 5.242 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.416 4.492 5.120 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.589 5.144 3.279 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.115 4.848 2.223 1.00 0.00 H new ATOM 402 N THR A 30 -2.333 0.169 5.967 1.00 0.00 N ATOM 403 CA THR A 30 -1.446 -0.772 5.313 1.00 0.00 C ATOM 404 C THR A 30 -1.833 -0.917 3.848 1.00 0.00 C ATOM 405 O THR A 30 -2.938 -0.548 3.455 1.00 0.00 O ATOM 406 CB THR A 30 -1.517 -2.118 6.027 1.00 0.00 C ATOM 407 OG1 THR A 30 -0.813 -3.084 5.280 1.00 0.00 O ATOM 408 CG2 THR A 30 -2.976 -2.545 6.163 1.00 0.00 C ATOM 0 H THR A 30 -3.175 0.393 5.436 1.00 0.00 H new ATOM 0 HA THR A 30 -0.421 -0.403 5.361 1.00 0.00 H new ATOM 0 HB THR A 30 -1.070 -2.028 7.017 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.857 -3.949 5.739 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.028 -3.507 6.673 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.521 -1.798 6.740 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.423 -2.635 5.173 1.00 0.00 H new ATOM 416 N CYS A 31 -0.918 -1.459 3.041 1.00 0.00 N ATOM 417 CA CYS A 31 -1.161 -1.654 1.626 1.00 0.00 C ATOM 418 C CYS A 31 -0.850 -3.096 1.249 1.00 0.00 C ATOM 419 O CYS A 31 -0.045 -3.750 1.908 1.00 0.00 O ATOM 420 CB CYS A 31 -0.298 -0.686 0.823 1.00 0.00 C ATOM 421 SG CYS A 31 -1.332 0.692 0.268 1.00 0.00 S ATOM 0 H CYS A 31 0.002 -1.770 3.355 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.209 -1.455 1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.526 -0.318 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.144 -1.195 -0.033 1.00 0.00 H new ATOM 426 N ASN A 32 -1.490 -3.592 0.188 1.00 0.00 N ATOM 427 CA ASN A 32 -1.276 -4.951 -0.266 1.00 0.00 C ATOM 428 C ASN A 32 -0.310 -4.959 -1.442 1.00 0.00 C ATOM 429 O ASN A 32 -0.634 -4.466 -2.520 1.00 0.00 O ATOM 430 CB ASN A 32 -2.614 -5.570 -0.662 1.00 0.00 C ATOM 431 CG ASN A 32 -2.723 -6.999 -0.150 1.00 0.00 C ATOM 432 OD1 ASN A 32 -2.323 -7.938 -0.835 1.00 0.00 O ATOM 433 ND2 ASN A 32 -3.266 -7.162 1.058 1.00 0.00 N ATOM 0 H ASN A 32 -2.162 -3.064 -0.369 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.840 -5.542 0.539 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.430 -4.971 -0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.718 -5.559 -1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.364 -8.098 1.451 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.583 -6.350 1.588 1.00 0.00 H new ATOM 440 N CYS A 33 0.882 -5.523 -1.230 1.00 0.00 N ATOM 441 CA CYS A 33 1.892 -5.597 -2.267 1.00 0.00 C ATOM 442 C CYS A 33 1.966 -7.019 -2.806 1.00 0.00 C ATOM 443 O CYS A 33 1.593 -7.964 -2.115 1.00 0.00 O ATOM 444 CB CYS A 33 3.239 -5.163 -1.696 1.00 0.00 C ATOM 445 SG CYS A 33 3.227 -3.366 -1.482 1.00 0.00 S ATOM 0 H CYS A 33 1.164 -5.935 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 33 1.630 -4.929 -3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.421 -5.656 -0.741 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.046 -5.458 -2.366 1.00 0.00 H new ATOM 450 N VAL A 34 2.448 -7.169 -4.041 1.00 0.00 N ATOM 451 CA VAL A 34 2.567 -8.472 -4.663 1.00 0.00 C ATOM 452 C VAL A 34 3.825 -9.168 -4.163 1.00 0.00 C ATOM 453 O VAL A 34 4.646 -8.557 -3.483 1.00 0.00 O ATOM 454 CB VAL A 34 2.605 -8.310 -6.180 1.00 0.00 C ATOM 455 CG1 VAL A 34 1.992 -9.542 -6.839 1.00 0.00 C ATOM 456 CG2 VAL A 34 1.809 -7.070 -6.579 1.00 0.00 C ATOM 0 H VAL A 34 2.762 -6.395 -4.626 1.00 0.00 H new ATOM 0 HA VAL A 34 1.706 -9.086 -4.399 1.00 0.00 H new ATOM 0 HB VAL A 34 3.639 -8.200 -6.508 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.019 -9.426 -7.923 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.560 -10.428 -6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.958 -9.653 -6.512 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.836 -6.954 -7.662 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.775 -7.180 -6.251 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.247 -6.190 -6.109 1.00 0.00 H new ATOM 466 N ILE A 35 3.974 -10.451 -4.503 1.00 0.00 N ATOM 467 CA ILE A 35 5.129 -11.224 -4.090 1.00 0.00 C ATOM 468 C ILE A 35 6.361 -10.751 -4.848 1.00 0.00 C ATOM 469 O ILE A 35 6.316 -10.573 -6.063 1.00 0.00 O ATOM 470 CB ILE A 35 4.868 -12.705 -4.350 1.00 0.00 C ATOM 471 CG1 ILE A 35 3.715 -13.180 -3.471 1.00 0.00 C ATOM 472 CG2 ILE A 35 6.123 -13.507 -4.020 1.00 0.00 C ATOM 473 CD1 ILE A 35 3.873 -12.604 -2.067 1.00 0.00 C ATOM 0 H ILE A 35 3.301 -10.971 -5.066 1.00 0.00 H new ATOM 0 HA ILE A 35 5.306 -11.083 -3.024 1.00 0.00 H new ATOM 0 HB ILE A 35 4.609 -12.850 -5.399 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.764 -12.865 -3.900 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.701 -14.269 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.938 -14.565 -4.205 1.00 0.00 H new ATOM 0 HG22 ILE A 35 6.947 -13.168 -4.647 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.382 -13.362 -2.971 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.049 -12.944 -1.440 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.817 -12.941 -1.640 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.866 -11.515 -2.117 1.00 0.00 H new ATOM 485 N GLY A 36 7.466 -10.547 -4.127 1.00 0.00 N ATOM 486 CA GLY A 36 8.701 -10.097 -4.737 1.00 0.00 C ATOM 487 C GLY A 36 9.073 -8.715 -4.218 1.00 0.00 C ATOM 488 O GLY A 36 10.250 -8.375 -4.130 1.00 0.00 O ATOM 0 H GLY A 36 7.522 -10.689 -3.118 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.502 -10.803 -4.517 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.590 -10.068 -5.821 1.00 0.00 H new ATOM 492 N TYR A 37 8.060 -7.915 -3.874 1.00 0.00 N ATOM 493 CA TYR A 37 8.284 -6.576 -3.368 1.00 0.00 C ATOM 494 C TYR A 37 8.109 -6.559 -1.856 1.00 0.00 C ATOM 495 O TYR A 37 7.121 -7.074 -1.337 1.00 0.00 O ATOM 496 CB TYR A 37 7.307 -5.612 -4.037 1.00 0.00 C ATOM 497 CG TYR A 37 7.462 -5.542 -5.537 1.00 0.00 C ATOM 498 CD1 TYR A 37 8.437 -4.712 -6.103 1.00 0.00 C ATOM 499 CD2 TYR A 37 6.629 -6.307 -6.363 1.00 0.00 C ATOM 500 CE1 TYR A 37 8.579 -4.647 -7.494 1.00 0.00 C ATOM 501 CE2 TYR A 37 6.772 -6.242 -7.754 1.00 0.00 C ATOM 502 CZ TYR A 37 7.747 -5.412 -8.319 1.00 0.00 C ATOM 503 OH TYR A 37 7.885 -5.348 -9.675 1.00 0.00 O ATOM 0 H TYR A 37 7.077 -8.181 -3.940 1.00 0.00 H new ATOM 0 HA TYR A 37 9.302 -6.261 -3.598 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.288 -5.917 -3.799 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.448 -4.616 -3.618 1.00 0.00 H new ATOM 0 HD1 TYR A 37 9.080 -4.122 -5.466 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.876 -6.947 -5.927 1.00 0.00 H new ATOM 0 HE1 TYR A 37 9.331 -4.006 -7.931 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.130 -6.832 -8.391 1.00 0.00 H new ATOM 0 HH TYR A 37 7.231 -5.942 -10.099 1.00 0.00 H new ATOM 513 N SER A 38 9.072 -5.963 -1.150 1.00 0.00 N ATOM 514 CA SER A 38 9.019 -5.881 0.296 1.00 0.00 C ATOM 515 C SER A 38 9.756 -4.637 0.770 1.00 0.00 C ATOM 516 O SER A 38 9.496 -4.135 1.861 1.00 0.00 O ATOM 517 CB SER A 38 9.639 -7.139 0.899 1.00 0.00 C ATOM 518 OG SER A 38 8.969 -7.464 2.096 1.00 0.00 O ATOM 0 H SER A 38 9.897 -5.531 -1.566 1.00 0.00 H new ATOM 0 HA SER A 38 7.981 -5.810 0.622 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.568 -7.967 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.699 -6.977 1.095 1.00 0.00 H new ATOM 0 HG SER A 38 9.365 -8.272 2.483 1.00 0.00 H new ATOM 524 N GLY A 39 10.679 -4.138 -0.056 1.00 0.00 N ATOM 525 CA GLY A 39 11.445 -2.956 0.285 1.00 0.00 C ATOM 526 C GLY A 39 10.521 -1.851 0.777 1.00 0.00 C ATOM 527 O GLY A 39 9.304 -1.939 0.622 1.00 0.00 O ATOM 0 H GLY A 39 10.908 -4.541 -0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.176 -3.198 1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.003 -2.612 -0.586 1.00 0.00 H new ATOM 531 N ASP A 40 11.102 -0.808 1.373 1.00 0.00 N ATOM 532 CA ASP A 40 10.332 0.306 1.887 1.00 0.00 C ATOM 533 C ASP A 40 9.243 0.682 0.891 1.00 0.00 C ATOM 534 O ASP A 40 9.539 1.114 -0.220 1.00 0.00 O ATOM 535 CB ASP A 40 11.260 1.490 2.145 1.00 0.00 C ATOM 536 CG ASP A 40 12.162 1.223 3.342 1.00 0.00 C ATOM 537 OD1 ASP A 40 11.671 1.412 4.475 1.00 0.00 O ATOM 538 OD2 ASP A 40 13.325 0.834 3.101 1.00 0.00 O ATOM 0 H ASP A 40 12.109 -0.720 1.508 1.00 0.00 H new ATOM 0 HA ASP A 40 9.857 0.022 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 40 11.869 1.679 1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.669 2.388 2.323 1.00 0.00 H new ATOM 543 N ARG A 41 7.981 0.515 1.293 1.00 0.00 N ATOM 544 CA ARG A 41 6.857 0.835 0.435 1.00 0.00 C ATOM 545 C ARG A 41 6.926 0.002 -0.837 1.00 0.00 C ATOM 546 O ARG A 41 6.613 0.493 -1.919 1.00 0.00 O ATOM 547 CB ARG A 41 6.877 2.325 0.108 1.00 0.00 C ATOM 548 CG ARG A 41 6.754 3.131 1.398 1.00 0.00 C ATOM 549 CD ARG A 41 7.344 4.522 1.187 1.00 0.00 C ATOM 550 NE ARG A 41 6.660 5.224 0.100 1.00 0.00 N ATOM 551 CZ ARG A 41 7.049 6.426 -0.346 1.00 0.00 C ATOM 552 NH1 ARG A 41 8.106 7.036 0.207 1.00 0.00 N ATOM 553 NH2 ARG A 41 6.380 7.019 -1.344 1.00 0.00 N ATOM 0 H ARG A 41 7.720 0.158 2.212 1.00 0.00 H new ATOM 0 HA ARG A 41 5.924 0.601 0.948 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.802 2.583 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.057 2.571 -0.567 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.707 3.209 1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.276 2.622 2.208 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.260 5.100 2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.407 4.439 0.959 1.00 0.00 H new ATOM 0 HE ARG A 41 5.853 4.779 -0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.615 6.585 0.968 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.402 7.951 -0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.574 6.555 -1.764 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.676 7.934 -1.683 1.00 0.00 H new ATOM 567 N CYS A 42 7.338 -1.261 -0.704 1.00 0.00 N ATOM 568 CA CYS A 42 7.446 -2.158 -1.837 1.00 0.00 C ATOM 569 C CYS A 42 8.155 -1.449 -2.982 1.00 0.00 C ATOM 570 O CYS A 42 7.923 -1.766 -4.147 1.00 0.00 O ATOM 571 CB CYS A 42 6.051 -2.612 -2.260 1.00 0.00 C ATOM 572 SG CYS A 42 5.069 -2.934 -0.775 1.00 0.00 S ATOM 0 H CYS A 42 7.602 -1.680 0.188 1.00 0.00 H new ATOM 0 HA CYS A 42 8.029 -3.037 -1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.573 -1.845 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.116 -3.512 -2.872 1.00 0.00 H new ATOM 577 N GLU A 43 9.021 -0.488 -2.651 1.00 0.00 N ATOM 578 CA GLU A 43 9.756 0.254 -3.655 1.00 0.00 C ATOM 579 C GLU A 43 10.781 -0.651 -4.324 1.00 0.00 C ATOM 580 O GLU A 43 10.832 -0.739 -5.548 1.00 0.00 O ATOM 581 CB GLU A 43 10.438 1.453 -3.001 1.00 0.00 C ATOM 582 CG GLU A 43 11.357 2.130 -4.013 1.00 0.00 C ATOM 583 CD GLU A 43 12.432 2.946 -3.310 1.00 0.00 C ATOM 584 OE1 GLU A 43 12.053 3.949 -2.667 1.00 0.00 O ATOM 585 OE2 GLU A 43 13.612 2.552 -3.428 1.00 0.00 O ATOM 0 H GLU A 43 9.224 -0.212 -1.690 1.00 0.00 H new ATOM 0 HA GLU A 43 9.068 0.614 -4.420 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.690 2.160 -2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 43 11.012 1.130 -2.132 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.824 1.376 -4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.772 2.778 -4.665 1.00 0.00 H new ATOM 592 N HIS A 44 11.600 -1.326 -3.514 1.00 0.00 N ATOM 593 CA HIS A 44 12.618 -2.218 -4.031 1.00 0.00 C ATOM 594 C HIS A 44 11.982 -3.523 -4.487 1.00 0.00 C ATOM 595 O HIS A 44 11.027 -3.999 -3.877 1.00 0.00 O ATOM 596 CB HIS A 44 13.664 -2.475 -2.950 1.00 0.00 C ATOM 597 CG HIS A 44 14.366 -3.794 -3.124 1.00 0.00 C ATOM 598 ND1 HIS A 44 15.143 -4.164 -4.198 1.00 0.00 N ATOM 599 CD2 HIS A 44 14.346 -4.841 -2.243 1.00 0.00 C ATOM 600 CE1 HIS A 44 15.582 -5.414 -3.963 1.00 0.00 C ATOM 601 NE2 HIS A 44 15.123 -5.870 -2.785 1.00 0.00 N ATOM 0 H HIS A 44 11.571 -1.266 -2.496 1.00 0.00 H new ATOM 0 HA HIS A 44 13.106 -1.758 -4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 44 14.400 -1.671 -2.964 1.00 0.00 H new ATOM 0 HB3 HIS A 44 13.184 -2.450 -1.972 1.00 0.00 H new ATOM 0 HD2 HIS A 44 13.824 -4.868 -1.298 1.00 0.00 H new ATOM 0 HE1 HIS A 44 16.218 -5.976 -4.631 1.00 0.00 H new ATOM 0 HE2 HIS A 44 15.305 -6.784 -2.369 1.00 0.00 H new ATOM 609 N ALA A 45 12.515 -4.102 -5.566 1.00 0.00 N ATOM 610 CA ALA A 45 11.999 -5.347 -6.099 1.00 0.00 C ATOM 611 C ALA A 45 12.934 -6.491 -5.735 1.00 0.00 C ATOM 612 O ALA A 45 14.117 -6.460 -6.068 1.00 0.00 O ATOM 613 CB ALA A 45 11.854 -5.228 -7.614 1.00 0.00 C ATOM 0 H ALA A 45 13.307 -3.720 -6.083 1.00 0.00 H new ATOM 0 HA ALA A 45 11.020 -5.554 -5.668 1.00 0.00 H new ATOM 0 HB1 ALA A 45 11.466 -6.164 -8.017 1.00 0.00 H new ATOM 0 HB2 ALA A 45 11.165 -4.417 -7.851 1.00 0.00 H new ATOM 0 HB3 ALA A 45 12.827 -5.018 -8.057 1.00 0.00 H new