USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 213 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 26 HIS :FLIP no HE2:sc= -0.891 F(o=-3.7!,f=-1) USER MOD Set 1.2: A 27 CYS SG : rot 123:sc= -0.127 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -160:sc= -2.01! (180deg=-3.12!) USER MOD Single : A 20 CYS SG : rot -3:sc= 0.0189 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 28 ASN : amide:sc= -5.59! C(o=-5.6!,f=-12!) USER MOD Single : A 35 ASN :FLIP amide:sc= -2.44 F(o=-14!,f=-2.4) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.151 F(o=-2.7!,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -11.619 5.467 0.676 1.00 0.00 N ATOM 110 CA LEU A 9 -10.954 6.781 0.895 1.00 0.00 C ATOM 111 C LEU A 9 -10.193 6.753 2.222 1.00 0.00 C ATOM 112 O LEU A 9 -10.632 6.160 3.187 1.00 0.00 O ATOM 113 CB LEU A 9 -12.011 7.888 0.936 1.00 0.00 C ATOM 114 CG LEU A 9 -12.908 7.782 -0.298 1.00 0.00 C ATOM 115 CD1 LEU A 9 -13.945 8.906 -0.273 1.00 0.00 C ATOM 116 CD2 LEU A 9 -12.053 7.907 -1.560 1.00 0.00 C ATOM 0 HA LEU A 9 -10.256 6.975 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -12.610 7.800 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -11.529 8.865 0.965 1.00 0.00 H new ATOM 0 HG LEU A 9 -13.417 6.818 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -14.584 8.831 -1.152 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -14.554 8.819 0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -13.437 9.870 -0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.691 7.832 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -11.545 8.871 -1.561 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.313 7.107 -1.579 1.00 0.00 H new ATOM 128 N GLY A 10 -9.056 7.391 2.279 1.00 0.00 N ATOM 129 CA GLY A 10 -8.267 7.395 3.543 1.00 0.00 C ATOM 130 C GLY A 10 -7.368 6.159 3.591 1.00 0.00 C ATOM 131 O GLY A 10 -6.690 5.910 4.567 1.00 0.00 O ATOM 0 H GLY A 10 -8.640 7.909 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -7.662 8.300 3.603 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.938 7.403 4.402 1.00 0.00 H new ATOM 135 N TYR A 11 -7.355 5.383 2.542 1.00 0.00 N ATOM 136 CA TYR A 11 -6.497 4.164 2.526 1.00 0.00 C ATOM 137 C TYR A 11 -5.906 3.975 1.128 1.00 0.00 C ATOM 138 O TYR A 11 -6.444 4.448 0.147 1.00 0.00 O ATOM 139 CB TYR A 11 -7.339 2.941 2.894 1.00 0.00 C ATOM 140 CG TYR A 11 -8.078 3.208 4.184 1.00 0.00 C ATOM 141 CD1 TYR A 11 -7.466 2.932 5.412 1.00 0.00 C ATOM 142 CD2 TYR A 11 -9.377 3.732 4.151 1.00 0.00 C ATOM 143 CE1 TYR A 11 -8.151 3.179 6.608 1.00 0.00 C ATOM 144 CE2 TYR A 11 -10.061 3.979 5.347 1.00 0.00 C ATOM 145 CZ TYR A 11 -9.449 3.703 6.575 1.00 0.00 C ATOM 146 OH TYR A 11 -10.124 3.946 7.754 1.00 0.00 O ATOM 0 H TYR A 11 -7.901 5.540 1.695 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.690 4.279 3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.047 2.720 2.096 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.699 2.065 3.003 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.465 2.528 5.437 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -9.850 3.945 3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.678 2.965 7.555 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -11.062 4.383 5.322 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.012 4.310 7.554 1.00 0.00 H new ATOM 156 N PHE A 12 -4.803 3.284 1.029 1.00 0.00 N ATOM 157 CA PHE A 12 -4.179 3.062 -0.307 1.00 0.00 C ATOM 158 C PHE A 12 -3.683 1.619 -0.405 1.00 0.00 C ATOM 159 O PHE A 12 -3.249 1.036 0.568 1.00 0.00 O ATOM 160 CB PHE A 12 -3.001 4.021 -0.484 1.00 0.00 C ATOM 161 CG PHE A 12 -1.870 3.602 0.425 1.00 0.00 C ATOM 162 CD1 PHE A 12 -1.831 4.057 1.748 1.00 0.00 C ATOM 163 CD2 PHE A 12 -0.861 2.758 -0.055 1.00 0.00 C ATOM 164 CE1 PHE A 12 -0.783 3.669 2.591 1.00 0.00 C ATOM 165 CE2 PHE A 12 0.186 2.369 0.788 1.00 0.00 C ATOM 166 CZ PHE A 12 0.226 2.825 2.111 1.00 0.00 C ATOM 0 H PHE A 12 -4.307 2.864 1.815 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.917 3.245 -1.088 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.668 4.017 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.310 5.040 -0.252 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.609 4.707 2.119 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.891 2.407 -1.076 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.753 4.021 3.612 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.963 1.717 0.418 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.035 2.526 2.761 1.00 0.00 H new ATOM 176 N PRO A 13 -3.751 1.050 -1.577 1.00 0.00 N ATOM 177 CA PRO A 13 -3.296 -0.348 -1.825 1.00 0.00 C ATOM 178 C PRO A 13 -1.769 -0.462 -1.860 1.00 0.00 C ATOM 179 O PRO A 13 -1.082 0.415 -2.346 1.00 0.00 O ATOM 180 CB PRO A 13 -3.893 -0.679 -3.213 1.00 0.00 C ATOM 181 CG PRO A 13 -4.020 0.644 -3.894 1.00 0.00 C ATOM 182 CD PRO A 13 -4.272 1.683 -2.799 1.00 0.00 C ATOM 0 HA PRO A 13 -3.616 -1.028 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.244 -1.352 -3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.861 -1.172 -3.121 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.113 0.881 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.840 0.632 -4.612 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.758 2.620 -3.013 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.333 1.915 -2.706 1.00 0.00 H new ATOM 190 N CYS A 14 -1.233 -1.537 -1.348 1.00 0.00 N ATOM 191 CA CYS A 14 0.247 -1.712 -1.365 1.00 0.00 C ATOM 192 C CYS A 14 0.720 -1.931 -2.804 1.00 0.00 C ATOM 193 O CYS A 14 1.872 -1.725 -3.127 1.00 0.00 O ATOM 194 CB CYS A 14 0.627 -2.925 -0.513 1.00 0.00 C ATOM 195 SG CYS A 14 0.236 -2.590 1.222 1.00 0.00 S ATOM 0 H CYS A 14 -1.756 -2.301 -0.919 1.00 0.00 H new ATOM 0 HA CYS A 14 0.722 -0.819 -0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.086 -3.807 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.690 -3.141 -0.622 1.00 0.00 H new ATOM 200 N GLY A 15 -0.163 -2.348 -3.670 1.00 0.00 N ATOM 201 CA GLY A 15 0.239 -2.584 -5.087 1.00 0.00 C ATOM 202 C GLY A 15 -0.565 -3.753 -5.659 1.00 0.00 C ATOM 203 O GLY A 15 -1.773 -3.690 -5.775 1.00 0.00 O ATOM 0 H GLY A 15 -1.143 -2.535 -3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.066 -1.686 -5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.306 -2.801 -5.142 1.00 0.00 H new ATOM 207 N ASN A 16 0.095 -4.820 -6.017 1.00 0.00 N ATOM 208 CA ASN A 16 -0.634 -5.995 -6.571 1.00 0.00 C ATOM 209 C ASN A 16 -1.059 -6.917 -5.427 1.00 0.00 C ATOM 210 O ASN A 16 -1.489 -8.032 -5.642 1.00 0.00 O ATOM 211 CB ASN A 16 0.284 -6.760 -7.528 1.00 0.00 C ATOM 212 CG ASN A 16 0.663 -5.856 -8.702 1.00 0.00 C ATOM 213 OD1 ASN A 16 0.004 -4.868 -8.963 1.00 0.00 O ATOM 214 ND2 ASN A 16 1.706 -6.153 -9.429 1.00 0.00 N ATOM 0 H ASN A 16 1.107 -4.929 -5.950 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.518 -5.653 -7.110 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.181 -7.088 -7.004 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.218 -7.656 -7.892 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.967 -5.557 -10.214 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.260 -6.981 -9.212 1.00 0.00 H new ATOM 221 N ILE A 17 -0.940 -6.460 -4.210 1.00 0.00 N ATOM 222 CA ILE A 17 -1.330 -7.313 -3.052 1.00 0.00 C ATOM 223 C ILE A 17 -2.712 -6.891 -2.550 1.00 0.00 C ATOM 224 O ILE A 17 -3.041 -5.722 -2.517 1.00 0.00 O ATOM 225 CB ILE A 17 -0.306 -7.145 -1.928 1.00 0.00 C ATOM 226 CG1 ILE A 17 1.106 -7.191 -2.517 1.00 0.00 C ATOM 227 CG2 ILE A 17 -0.472 -8.276 -0.913 1.00 0.00 C ATOM 228 CD1 ILE A 17 2.134 -7.139 -1.384 1.00 0.00 C ATOM 0 H ILE A 17 -0.590 -5.533 -3.968 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.360 -8.357 -3.363 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.463 -6.187 -1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.238 -8.102 -3.101 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.255 -6.352 -3.197 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.258 -8.156 -0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.478 -8.245 -0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.314 -9.235 -1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.140 -7.172 -1.803 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.006 -6.216 -0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.989 -7.993 -0.722 1.00 0.00 H new ATOM 240 N THR A 18 -3.525 -7.834 -2.158 1.00 0.00 N ATOM 241 CA THR A 18 -4.881 -7.486 -1.650 1.00 0.00 C ATOM 242 C THR A 18 -4.769 -6.953 -0.219 1.00 0.00 C ATOM 243 O THR A 18 -4.892 -7.691 0.739 1.00 0.00 O ATOM 244 CB THR A 18 -5.767 -8.733 -1.662 1.00 0.00 C ATOM 245 OG1 THR A 18 -7.050 -8.406 -1.147 1.00 0.00 O ATOM 246 CG2 THR A 18 -5.129 -9.822 -0.798 1.00 0.00 C ATOM 0 H THR A 18 -3.308 -8.831 -2.168 1.00 0.00 H new ATOM 0 HA THR A 18 -5.322 -6.721 -2.289 1.00 0.00 H new ATOM 0 HB THR A 18 -5.869 -9.097 -2.684 1.00 0.00 H new ATOM 0 HG1 THR A 18 -7.619 -9.204 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.761 -10.710 -0.807 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.145 -10.072 -1.196 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.026 -9.461 0.225 1.00 0.00 H new ATOM 254 N LYS A 19 -4.535 -5.679 -0.066 1.00 0.00 N ATOM 255 CA LYS A 19 -4.407 -5.104 1.302 1.00 0.00 C ATOM 256 C LYS A 19 -4.378 -3.577 1.212 1.00 0.00 C ATOM 257 O LYS A 19 -3.952 -3.011 0.224 1.00 0.00 O ATOM 258 CB LYS A 19 -3.111 -5.602 1.945 1.00 0.00 C ATOM 259 CG LYS A 19 -3.129 -5.284 3.441 1.00 0.00 C ATOM 260 CD LYS A 19 -1.745 -5.550 4.036 1.00 0.00 C ATOM 261 CE LYS A 19 -1.839 -5.561 5.562 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.803 -4.515 6.009 1.00 0.00 N ATOM 0 H LYS A 19 -4.427 -5.011 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.257 -5.416 1.909 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.006 -6.676 1.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.252 -5.127 1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.410 -4.243 3.599 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.877 -5.896 3.945 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.361 -6.505 3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.044 -4.782 3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.163 -6.542 5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.857 -5.376 5.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.627 -4.284 7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.681 -3.660 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.775 -4.870 5.902 1.00 0.00 H new ATOM 276 N CYS A 20 -4.827 -2.903 2.235 1.00 0.00 N ATOM 277 CA CYS A 20 -4.824 -1.414 2.207 1.00 0.00 C ATOM 278 C CYS A 20 -4.473 -0.896 3.601 1.00 0.00 C ATOM 279 O CYS A 20 -4.834 -1.490 4.597 1.00 0.00 O ATOM 280 CB CYS A 20 -6.208 -0.909 1.791 1.00 0.00 C ATOM 281 SG CYS A 20 -6.616 -1.552 0.149 1.00 0.00 S ATOM 0 H CYS A 20 -5.196 -3.320 3.090 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.087 -1.054 1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.957 -1.230 2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.221 0.181 1.780 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.607 -2.228 -0.315 1.00 0.00 H new ATOM 286 N LEU A 21 -3.759 0.192 3.685 1.00 0.00 N ATOM 287 CA LEU A 21 -3.384 0.738 5.019 1.00 0.00 C ATOM 288 C LEU A 21 -3.611 2.250 5.033 1.00 0.00 C ATOM 289 O LEU A 21 -3.514 2.910 4.017 1.00 0.00 O ATOM 290 CB LEU A 21 -1.908 0.440 5.294 1.00 0.00 C ATOM 291 CG LEU A 21 -1.726 -1.058 5.542 1.00 0.00 C ATOM 292 CD1 LEU A 21 -0.235 -1.380 5.658 1.00 0.00 C ATOM 293 CD2 LEU A 21 -2.433 -1.448 6.841 1.00 0.00 C ATOM 0 H LEU A 21 -3.419 0.727 2.886 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.999 0.272 5.789 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.299 0.756 4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.567 1.007 6.161 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.155 -1.618 4.711 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.106 -2.448 5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.270 -1.102 4.733 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.195 -0.820 6.489 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.304 -2.516 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.004 -0.887 7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.496 -1.219 6.760 1.00 0.00 H new ATOM 305 N PRO A 22 -3.915 2.791 6.180 1.00 0.00 N ATOM 306 CA PRO A 22 -4.142 4.257 6.349 1.00 0.00 C ATOM 307 C PRO A 22 -3.058 5.092 5.660 1.00 0.00 C ATOM 308 O PRO A 22 -1.907 4.706 5.598 1.00 0.00 O ATOM 309 CB PRO A 22 -4.079 4.450 7.861 1.00 0.00 C ATOM 310 CG PRO A 22 -4.502 3.139 8.439 1.00 0.00 C ATOM 311 CD PRO A 22 -4.076 2.061 7.445 1.00 0.00 C ATOM 0 HA PRO A 22 -5.082 4.581 5.902 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.072 4.716 8.183 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.740 5.255 8.184 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.035 2.976 9.410 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.580 3.116 8.596 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.146 1.581 7.750 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.827 1.276 7.360 1.00 0.00 H new ATOM 319 N GLN A 23 -3.418 6.234 5.141 1.00 0.00 N ATOM 320 CA GLN A 23 -2.410 7.096 4.462 1.00 0.00 C ATOM 321 C GLN A 23 -1.292 7.447 5.447 1.00 0.00 C ATOM 322 O GLN A 23 -0.170 7.706 5.059 1.00 0.00 O ATOM 323 CB GLN A 23 -3.082 8.381 3.975 1.00 0.00 C ATOM 324 CG GLN A 23 -4.123 8.039 2.907 1.00 0.00 C ATOM 325 CD GLN A 23 -4.706 9.331 2.330 1.00 0.00 C ATOM 326 OE1 GLN A 23 -4.310 10.481 2.804 1.00 0.00 O flip ATOM 327 NE2 GLN A 23 -5.531 9.294 1.438 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.367 6.607 5.158 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.990 6.561 3.611 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -3.558 8.894 4.811 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.336 9.062 3.566 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.665 7.448 2.114 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.917 7.431 3.340 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.841 8.396 1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.913 10.161 1.061 1.00 0.00 H new ATOM 336 N LEU A 24 -1.589 7.456 6.717 1.00 0.00 N ATOM 337 CA LEU A 24 -0.543 7.791 7.725 1.00 0.00 C ATOM 338 C LEU A 24 0.634 6.824 7.578 1.00 0.00 C ATOM 339 O LEU A 24 1.779 7.195 7.746 1.00 0.00 O ATOM 340 CB LEU A 24 -1.131 7.667 9.131 1.00 0.00 C ATOM 341 CG LEU A 24 -2.433 8.464 9.214 1.00 0.00 C ATOM 342 CD1 LEU A 24 -3.000 8.372 10.631 1.00 0.00 C ATOM 343 CD2 LEU A 24 -2.154 9.929 8.872 1.00 0.00 C ATOM 0 H LEU A 24 -2.510 7.246 7.101 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.198 8.812 7.565 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.318 6.619 9.367 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.418 8.037 9.868 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.155 8.055 8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.928 8.941 10.689 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.198 7.329 10.877 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.279 8.781 11.339 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.081 10.499 8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.432 10.337 9.580 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.750 9.996 7.862 1.00 0.00 H new ATOM 355 N LEU A 25 0.364 5.587 7.264 1.00 0.00 N ATOM 356 CA LEU A 25 1.467 4.598 7.113 1.00 0.00 C ATOM 357 C LEU A 25 2.014 4.656 5.685 1.00 0.00 C ATOM 358 O LEU A 25 2.733 3.779 5.249 1.00 0.00 O ATOM 359 CB LEU A 25 0.934 3.192 7.399 1.00 0.00 C ATOM 360 CG LEU A 25 0.173 3.193 8.724 1.00 0.00 C ATOM 361 CD1 LEU A 25 -0.226 1.762 9.087 1.00 0.00 C ATOM 362 CD2 LEU A 25 1.068 3.766 9.825 1.00 0.00 C ATOM 0 H LEU A 25 -0.574 5.219 7.105 1.00 0.00 H new ATOM 0 HA LEU A 25 2.265 4.834 7.817 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.277 2.870 6.591 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.759 2.481 7.442 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.723 3.806 8.626 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.769 1.764 10.032 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.863 1.352 8.304 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.669 1.148 9.184 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.526 3.767 10.771 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.964 3.153 9.921 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.352 4.787 9.568 1.00 0.00 H new ATOM 374 N HIS A 26 1.681 5.684 4.952 1.00 0.00 N ATOM 375 CA HIS A 26 2.189 5.799 3.556 1.00 0.00 C ATOM 376 C HIS A 26 3.516 6.561 3.559 1.00 0.00 C ATOM 377 O HIS A 26 3.600 7.678 4.028 1.00 0.00 O ATOM 378 CB HIS A 26 1.169 6.555 2.702 1.00 0.00 C ATOM 379 CG HIS A 26 1.635 6.580 1.272 1.00 0.00 C ATOM 380 ND1 HIS A 26 1.367 5.758 0.204 1.00 0.00 N flip ATOM 381 CD2 HIS A 26 2.499 7.555 0.793 1.00 0.00 C flip ATOM 382 CE1 HIS A 26 2.052 6.215 -0.915 1.00 0.00 C flip ATOM 383 NE2 HIS A 26 2.718 7.298 -0.511 1.00 0.00 N flip ATOM 0 H HIS A 26 1.080 6.448 5.260 1.00 0.00 H new ATOM 0 HA HIS A 26 2.342 4.803 3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.193 6.073 2.770 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.049 7.572 3.075 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.759 4.939 0.229 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.919 8.371 1.362 1.00 0.00 H new ATOM 0 HE1 HIS A 26 2.046 5.784 -1.905 1.00 0.00 H new ATOM 392 N CYS A 27 4.553 5.966 3.037 1.00 0.00 N ATOM 393 CA CYS A 27 5.871 6.660 3.005 1.00 0.00 C ATOM 394 C CYS A 27 6.205 7.185 4.402 1.00 0.00 C ATOM 395 O CYS A 27 6.814 8.226 4.555 1.00 0.00 O ATOM 396 CB CYS A 27 5.806 7.830 2.021 1.00 0.00 C ATOM 397 SG CYS A 27 5.686 7.193 0.332 1.00 0.00 S ATOM 0 H CYS A 27 4.545 5.030 2.632 1.00 0.00 H new ATOM 0 HA CYS A 27 6.644 5.960 2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.945 8.460 2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.693 8.455 2.123 1.00 0.00 H new ATOM 0 HG CYS A 27 4.616 7.666 -0.235 1.00 0.00 H new ATOM 402 N ASN A 28 5.812 6.473 5.423 1.00 0.00 N ATOM 403 CA ASN A 28 6.108 6.933 6.808 1.00 0.00 C ATOM 404 C ASN A 28 7.427 6.317 7.279 1.00 0.00 C ATOM 405 O ASN A 28 7.809 6.445 8.426 1.00 0.00 O ATOM 406 CB ASN A 28 4.978 6.494 7.743 1.00 0.00 C ATOM 407 CG ASN A 28 4.999 4.972 7.890 1.00 0.00 C ATOM 408 OD1 ASN A 28 5.626 4.283 7.111 1.00 0.00 O ATOM 409 ND2 ASN A 28 4.335 4.414 8.866 1.00 0.00 N ATOM 0 H ASN A 28 5.299 5.594 5.357 1.00 0.00 H new ATOM 0 HA ASN A 28 6.189 8.020 6.821 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.095 6.966 8.719 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.016 6.818 7.346 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.343 3.400 8.974 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.808 4.992 9.521 1.00 0.00 H new ATOM 416 N GLY A 29 8.127 5.649 6.403 1.00 0.00 N ATOM 417 CA GLY A 29 9.426 5.036 6.797 1.00 0.00 C ATOM 418 C GLY A 29 9.172 3.838 7.712 1.00 0.00 C ATOM 419 O GLY A 29 9.931 3.565 8.620 1.00 0.00 O ATOM 0 H GLY A 29 7.855 5.502 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.974 4.719 5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.046 5.772 7.309 1.00 0.00 H new ATOM 423 N VAL A 30 8.107 3.118 7.481 1.00 0.00 N ATOM 424 CA VAL A 30 7.808 1.937 8.338 1.00 0.00 C ATOM 425 C VAL A 30 7.474 0.735 7.451 1.00 0.00 C ATOM 426 O VAL A 30 6.825 0.864 6.433 1.00 0.00 O ATOM 427 CB VAL A 30 6.613 2.253 9.240 1.00 0.00 C ATOM 428 CG1 VAL A 30 6.386 1.093 10.211 1.00 0.00 C ATOM 429 CG2 VAL A 30 6.897 3.531 10.031 1.00 0.00 C ATOM 0 H VAL A 30 7.433 3.297 6.737 1.00 0.00 H new ATOM 0 HA VAL A 30 8.677 1.704 8.953 1.00 0.00 H new ATOM 0 HB VAL A 30 5.722 2.394 8.628 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.535 1.318 10.854 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.185 0.181 9.648 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.276 0.952 10.824 1.00 0.00 H new ATOM 0 HG21 VAL A 30 6.047 3.757 10.674 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.788 3.390 10.643 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.060 4.358 9.340 1.00 0.00 H new ATOM 439 N ASP A 31 7.915 -0.433 7.830 1.00 0.00 N ATOM 440 CA ASP A 31 7.623 -1.642 7.011 1.00 0.00 C ATOM 441 C ASP A 31 6.254 -2.203 7.399 1.00 0.00 C ATOM 442 O ASP A 31 6.033 -2.607 8.523 1.00 0.00 O ATOM 443 CB ASP A 31 8.698 -2.702 7.262 1.00 0.00 C ATOM 444 CG ASP A 31 10.047 -2.191 6.755 1.00 0.00 C ATOM 445 OD1 ASP A 31 10.053 -1.210 6.028 1.00 0.00 O ATOM 446 OD2 ASP A 31 11.053 -2.790 7.099 1.00 0.00 O ATOM 0 H ASP A 31 8.465 -0.602 8.672 1.00 0.00 H new ATOM 0 HA ASP A 31 7.619 -1.372 5.955 1.00 0.00 H new ATOM 0 HB2 ASP A 31 8.760 -2.928 8.327 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.434 -3.630 6.754 1.00 0.00 H new ATOM 451 N ASP A 32 5.331 -2.232 6.476 1.00 0.00 N ATOM 452 CA ASP A 32 3.980 -2.776 6.789 1.00 0.00 C ATOM 453 C ASP A 32 3.451 -3.553 5.582 1.00 0.00 C ATOM 454 O ASP A 32 3.049 -4.694 5.695 1.00 0.00 O ATOM 455 CB ASP A 32 3.028 -1.623 7.109 1.00 0.00 C ATOM 456 CG ASP A 32 3.313 -0.449 6.170 1.00 0.00 C ATOM 457 OD1 ASP A 32 3.146 -0.620 4.973 1.00 0.00 O ATOM 458 OD2 ASP A 32 3.694 0.600 6.662 1.00 0.00 O ATOM 0 H ASP A 32 5.455 -1.902 5.519 1.00 0.00 H new ATOM 0 HA ASP A 32 4.047 -3.442 7.649 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.994 -1.949 6.997 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.153 -1.311 8.146 1.00 0.00 H new ATOM 463 N CYS A 33 3.449 -2.946 4.428 1.00 0.00 N ATOM 464 CA CYS A 33 2.952 -3.653 3.214 1.00 0.00 C ATOM 465 C CYS A 33 3.735 -4.958 3.040 1.00 0.00 C ATOM 466 O CYS A 33 3.204 -5.961 2.607 1.00 0.00 O ATOM 467 CB CYS A 33 3.159 -2.765 1.986 1.00 0.00 C ATOM 468 SG CYS A 33 1.828 -1.541 1.894 1.00 0.00 S ATOM 0 H CYS A 33 3.770 -1.990 4.273 1.00 0.00 H new ATOM 0 HA CYS A 33 1.890 -3.873 3.324 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.125 -2.264 2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.171 -3.374 1.082 1.00 0.00 H new ATOM 473 N GLY A 34 4.998 -4.949 3.371 1.00 0.00 N ATOM 474 CA GLY A 34 5.812 -6.189 3.234 1.00 0.00 C ATOM 475 C GLY A 34 6.659 -6.109 1.962 1.00 0.00 C ATOM 476 O GLY A 34 7.806 -6.509 1.942 1.00 0.00 O ATOM 0 H GLY A 34 5.500 -4.137 3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.456 -6.311 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.160 -7.062 3.195 1.00 0.00 H new ATOM 480 N ASN A 35 6.103 -5.595 0.899 1.00 0.00 N ATOM 481 CA ASN A 35 6.877 -5.488 -0.369 1.00 0.00 C ATOM 482 C ASN A 35 7.624 -4.154 -0.401 1.00 0.00 C ATOM 483 O ASN A 35 8.282 -3.823 -1.367 1.00 0.00 O ATOM 484 CB ASN A 35 5.918 -5.565 -1.560 1.00 0.00 C ATOM 485 CG ASN A 35 4.902 -4.426 -1.470 1.00 0.00 C ATOM 486 OD1 ASN A 35 4.931 -3.620 -0.444 1.00 0.00 O flip ATOM 487 ND2 ASN A 35 4.071 -4.268 -2.344 1.00 0.00 N flip ATOM 0 H ASN A 35 5.146 -5.245 0.854 1.00 0.00 H new ATOM 0 HA ASN A 35 7.594 -6.307 -0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.475 -5.497 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.404 -6.526 -1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.048 -4.898 -3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.397 -3.506 -2.275 1.00 0.00 H new ATOM 494 N GLN A 36 7.527 -3.385 0.649 1.00 0.00 N ATOM 495 CA GLN A 36 8.240 -2.078 0.684 1.00 0.00 C ATOM 496 C GLN A 36 7.754 -1.203 -0.474 1.00 0.00 C ATOM 497 O GLN A 36 8.401 -0.248 -0.856 1.00 0.00 O ATOM 498 CB GLN A 36 9.746 -2.312 0.550 1.00 0.00 C ATOM 499 CG GLN A 36 10.503 -1.110 1.118 1.00 0.00 C ATOM 500 CD GLN A 36 10.408 -1.121 2.645 1.00 0.00 C ATOM 501 OE1 GLN A 36 9.762 -0.164 3.252 1.00 0.00 O flip ATOM 502 NE2 GLN A 36 10.926 -2.010 3.290 1.00 0.00 N flip ATOM 0 H GLN A 36 6.985 -3.606 1.484 1.00 0.00 H new ATOM 0 HA GLN A 36 8.035 -1.577 1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.032 -3.219 1.082 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.010 -2.459 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.547 -1.145 0.808 1.00 0.00 H new ATOM 0 HG3 GLN A 36 10.084 -0.184 0.724 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.431 -2.758 2.814 1.00 0.00 H new ATOM 0 HE22 GLN A 36 10.856 -2.009 4.308 1.00 0.00 H new ATOM 511 N ALA A 37 6.620 -1.522 -1.036 1.00 0.00 N ATOM 512 CA ALA A 37 6.095 -0.709 -2.168 1.00 0.00 C ATOM 513 C ALA A 37 5.529 0.607 -1.632 1.00 0.00 C ATOM 514 O ALA A 37 5.573 1.627 -2.292 1.00 0.00 O ATOM 515 CB ALA A 37 4.989 -1.487 -2.884 1.00 0.00 C ATOM 0 H ALA A 37 6.035 -2.311 -0.760 1.00 0.00 H new ATOM 0 HA ALA A 37 6.903 -0.497 -2.869 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.604 -0.893 -3.713 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.393 -2.424 -3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.181 -1.699 -2.184 1.00 0.00 H new ATOM 521 N ASP A 38 4.996 0.594 -0.441 1.00 0.00 N ATOM 522 CA ASP A 38 4.419 1.842 0.131 1.00 0.00 C ATOM 523 C ASP A 38 5.523 2.891 0.286 1.00 0.00 C ATOM 524 O ASP A 38 5.285 4.078 0.178 1.00 0.00 O ATOM 525 CB ASP A 38 3.805 1.540 1.500 1.00 0.00 C ATOM 526 CG ASP A 38 4.829 0.804 2.367 1.00 0.00 C ATOM 527 OD1 ASP A 38 5.893 0.494 1.857 1.00 0.00 O ATOM 528 OD2 ASP A 38 4.529 0.561 3.524 1.00 0.00 O ATOM 0 H ASP A 38 4.935 -0.228 0.160 1.00 0.00 H new ATOM 0 HA ASP A 38 3.647 2.224 -0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 38 3.500 2.467 1.986 1.00 0.00 H new ATOM 0 HB3 ASP A 38 2.908 0.932 1.382 1.00 0.00 H new ATOM 533 N GLU A 39 6.728 2.462 0.540 1.00 0.00 N ATOM 534 CA GLU A 39 7.845 3.435 0.704 1.00 0.00 C ATOM 535 C GLU A 39 8.463 3.737 -0.662 1.00 0.00 C ATOM 536 O GLU A 39 9.557 4.257 -0.759 1.00 0.00 O ATOM 537 CB GLU A 39 8.912 2.838 1.625 1.00 0.00 C ATOM 538 CG GLU A 39 8.300 2.554 2.998 1.00 0.00 C ATOM 539 CD GLU A 39 7.811 3.864 3.620 1.00 0.00 C ATOM 540 OE1 GLU A 39 8.630 4.747 3.814 1.00 0.00 O ATOM 541 OE2 GLU A 39 6.626 3.962 3.892 1.00 0.00 O ATOM 0 H GLU A 39 6.988 1.481 0.641 1.00 0.00 H new ATOM 0 HA GLU A 39 7.462 4.357 1.142 1.00 0.00 H new ATOM 0 HB2 GLU A 39 9.307 1.918 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.750 3.528 1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.471 1.854 2.900 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.039 2.084 3.647 1.00 0.00 H new ATOM 548 N ASP A 40 7.771 3.415 -1.721 1.00 0.00 N ATOM 549 CA ASP A 40 8.320 3.685 -3.080 1.00 0.00 C ATOM 550 C ASP A 40 8.513 5.191 -3.262 1.00 0.00 C ATOM 551 O ASP A 40 7.824 5.993 -2.661 1.00 0.00 O ATOM 552 CB ASP A 40 7.344 3.164 -4.137 1.00 0.00 C ATOM 553 CG ASP A 40 5.981 3.832 -3.945 1.00 0.00 C ATOM 554 OD1 ASP A 40 5.899 4.748 -3.144 1.00 0.00 O ATOM 555 OD2 ASP A 40 5.041 3.415 -4.603 1.00 0.00 O ATOM 0 H ASP A 40 6.850 2.977 -1.704 1.00 0.00 H new ATOM 0 HA ASP A 40 9.280 3.180 -3.191 1.00 0.00 H new ATOM 0 HB2 ASP A 40 7.727 3.374 -5.136 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.245 2.082 -4.055 1.00 0.00 H new