USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 7 SER OG : rot 39:sc= 0.203 USER MOD Single : A 9 HIS : no HE2:sc= -18.1! C(o=-18!,f=-11!) USER MOD Single : A 15 SER OG : rot -57:sc= 0.262 USER MOD Single : A 16 HIS : no HD1:sc= -2.34! K(o=-2.3!,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0427 USER MOD Single : A 29 CYS SG : rot -28:sc= -3.16! USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.367) USER MOD ----------------------------------------------------------------- ATOM 88 N SER A 7 -0.276 0.586 -3.506 1.00 0.00 N ATOM 89 CA SER A 7 -1.508 -0.069 -3.911 1.00 0.00 C ATOM 90 C SER A 7 -2.336 -0.466 -2.686 1.00 0.00 C ATOM 91 O SER A 7 -1.795 -0.949 -1.689 1.00 0.00 O ATOM 92 CB SER A 7 -1.173 -1.287 -4.767 1.00 0.00 C ATOM 93 OG SER A 7 -0.305 -0.918 -5.830 1.00 0.00 O ATOM 0 HA SER A 7 -2.109 0.623 -4.502 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.701 -2.054 -4.152 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.089 -1.720 -5.170 1.00 0.00 H new ATOM 0 HG SER A 7 0.344 -0.258 -5.508 1.00 0.00 H new ATOM 99 N CYS A 8 -3.639 -0.235 -2.757 1.00 0.00 N ATOM 100 CA CYS A 8 -4.538 -0.544 -1.652 1.00 0.00 C ATOM 101 C CYS A 8 -4.382 -1.999 -1.208 1.00 0.00 C ATOM 102 O CYS A 8 -4.187 -2.892 -2.035 1.00 0.00 O ATOM 103 CB CYS A 8 -5.993 -0.288 -2.058 1.00 0.00 C ATOM 104 SG CYS A 8 -6.221 1.038 -3.291 1.00 0.00 S ATOM 0 H CYS A 8 -4.100 0.168 -3.573 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.275 0.107 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.412 -1.212 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.566 -0.037 -1.165 1.00 0.00 H new ATOM 109 N HIS A 9 -4.472 -2.229 0.096 1.00 0.00 N ATOM 110 CA HIS A 9 -4.358 -3.573 0.649 1.00 0.00 C ATOM 111 C HIS A 9 -5.503 -4.444 0.138 1.00 0.00 C ATOM 112 O HIS A 9 -6.500 -4.629 0.834 1.00 0.00 O ATOM 113 CB HIS A 9 -4.384 -3.551 2.187 1.00 0.00 C ATOM 114 CG HIS A 9 -3.081 -3.243 2.855 1.00 0.00 C ATOM 115 ND1 HIS A 9 -2.879 -3.412 4.207 1.00 0.00 N ATOM 116 CD2 HIS A 9 -1.920 -2.766 2.366 1.00 0.00 C ATOM 117 CE1 HIS A 9 -1.650 -3.056 4.518 1.00 0.00 C ATOM 118 NE2 HIS A 9 -1.040 -2.660 3.420 1.00 0.00 N ATOM 0 H HIS A 9 -4.624 -1.500 0.793 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.403 -3.986 0.326 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.119 -2.813 2.509 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.731 -4.522 2.540 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.575 -3.760 4.867 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.717 -2.513 1.336 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.216 -3.084 5.506 1.00 0.00 H new ATOM 127 N PHE A 10 -5.363 -4.955 -1.081 1.00 0.00 N ATOM 128 CA PHE A 10 -6.385 -5.803 -1.703 1.00 0.00 C ATOM 129 C PHE A 10 -6.587 -7.087 -0.896 1.00 0.00 C ATOM 130 O PHE A 10 -6.218 -8.176 -1.348 1.00 0.00 O ATOM 131 CB PHE A 10 -5.969 -6.170 -3.133 1.00 0.00 C ATOM 132 CG PHE A 10 -5.910 -5.018 -4.101 1.00 0.00 C ATOM 133 CD1 PHE A 10 -6.259 -3.729 -3.722 1.00 0.00 C ATOM 134 CD2 PHE A 10 -5.494 -5.236 -5.403 1.00 0.00 C ATOM 135 CE1 PHE A 10 -6.193 -2.686 -4.629 1.00 0.00 C ATOM 136 CE2 PHE A 10 -5.427 -4.198 -6.309 1.00 0.00 C ATOM 137 CZ PHE A 10 -5.777 -2.922 -5.923 1.00 0.00 C ATOM 0 H PHE A 10 -4.543 -4.796 -1.667 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.320 -5.243 -1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.988 -6.645 -3.098 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.669 -6.912 -3.518 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.585 -3.538 -2.710 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.218 -6.233 -5.714 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.467 -1.687 -4.324 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.100 -4.385 -7.321 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.726 -2.109 -6.632 1.00 0.00 H new ATOM 147 N GLY A 11 -7.142 -6.956 0.303 1.00 0.00 N ATOM 148 CA GLY A 11 -7.351 -8.105 1.165 1.00 0.00 C ATOM 149 C GLY A 11 -6.043 -8.561 1.781 1.00 0.00 C ATOM 150 O GLY A 11 -5.963 -8.839 2.980 1.00 0.00 O ATOM 0 H GLY A 11 -7.453 -6.068 0.696 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.060 -7.850 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.792 -8.920 0.591 1.00 0.00 H new ATOM 154 N GLY A 12 -5.018 -8.607 0.949 1.00 0.00 N ATOM 155 CA GLY A 12 -3.699 -9.000 1.375 1.00 0.00 C ATOM 156 C GLY A 12 -2.683 -8.659 0.309 1.00 0.00 C ATOM 157 O GLY A 12 -2.574 -9.359 -0.699 1.00 0.00 O ATOM 0 H GLY A 12 -5.083 -8.371 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.444 -8.494 2.306 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.678 -10.071 1.578 1.00 0.00 H new ATOM 161 N CYS A 13 -1.957 -7.574 0.519 1.00 0.00 N ATOM 162 CA CYS A 13 -0.956 -7.122 -0.434 1.00 0.00 C ATOM 163 C CYS A 13 -0.079 -8.289 -0.887 1.00 0.00 C ATOM 164 O CYS A 13 0.147 -9.232 -0.129 1.00 0.00 O ATOM 165 CB CYS A 13 -0.103 -6.013 0.187 1.00 0.00 C ATOM 166 SG CYS A 13 -1.050 -4.537 0.672 1.00 0.00 S ATOM 0 H CYS A 13 -2.043 -6.985 1.348 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.464 -6.721 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.408 -6.409 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.668 -5.720 -0.525 1.00 0.00 H new ATOM 171 N PRO A 14 0.415 -8.241 -2.135 1.00 0.00 N ATOM 172 CA PRO A 14 1.255 -9.290 -2.716 1.00 0.00 C ATOM 173 C PRO A 14 2.177 -9.967 -1.703 1.00 0.00 C ATOM 174 O PRO A 14 2.490 -11.152 -1.825 1.00 0.00 O ATOM 175 CB PRO A 14 2.060 -8.513 -3.750 1.00 0.00 C ATOM 176 CG PRO A 14 1.119 -7.465 -4.243 1.00 0.00 C ATOM 177 CD PRO A 14 0.180 -7.149 -3.101 1.00 0.00 C ATOM 0 HA PRO A 14 0.667 -10.115 -3.117 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.952 -8.070 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.394 -9.160 -4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.663 -6.573 -4.555 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.565 -7.821 -5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.397 -6.175 -2.663 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.858 -7.125 -3.432 1.00 0.00 H new ATOM 185 N SER A 15 2.610 -9.214 -0.705 1.00 0.00 N ATOM 186 CA SER A 15 3.491 -9.745 0.321 1.00 0.00 C ATOM 187 C SER A 15 3.490 -8.818 1.532 1.00 0.00 C ATOM 188 O SER A 15 4.544 -8.395 2.007 1.00 0.00 O ATOM 189 CB SER A 15 4.912 -9.911 -0.239 1.00 0.00 C ATOM 190 OG SER A 15 5.778 -10.529 0.702 1.00 0.00 O ATOM 0 H SER A 15 2.365 -8.231 -0.584 1.00 0.00 H new ATOM 0 HA SER A 15 3.131 -10.725 0.634 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.877 -10.510 -1.149 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.311 -8.935 -0.515 1.00 0.00 H new ATOM 0 HG SER A 15 5.797 -9.999 1.526 1.00 0.00 H new ATOM 196 N HIS A 16 2.293 -8.495 2.020 1.00 0.00 N ATOM 197 CA HIS A 16 2.150 -7.605 3.170 1.00 0.00 C ATOM 198 C HIS A 16 3.088 -6.419 3.013 1.00 0.00 C ATOM 199 O HIS A 16 3.818 -6.052 3.933 1.00 0.00 O ATOM 200 CB HIS A 16 2.431 -8.349 4.482 1.00 0.00 C ATOM 201 CG HIS A 16 2.244 -7.505 5.711 1.00 0.00 C ATOM 202 ND1 HIS A 16 2.376 -8.002 6.990 1.00 0.00 N ATOM 203 CD2 HIS A 16 1.945 -6.189 5.855 1.00 0.00 C ATOM 204 CE1 HIS A 16 2.166 -7.035 7.862 1.00 0.00 C ATOM 205 NE2 HIS A 16 1.904 -5.926 7.201 1.00 0.00 N ATOM 0 H HIS A 16 1.411 -8.836 1.638 1.00 0.00 H new ATOM 0 HA HIS A 16 1.122 -7.246 3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.774 -9.216 4.545 1.00 0.00 H new ATOM 0 HB3 HIS A 16 3.454 -8.725 4.463 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.772 -5.481 5.058 1.00 0.00 H new ATOM 0 HE1 HIS A 16 2.203 -7.135 8.937 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.703 -5.019 7.622 1.00 0.00 H new ATOM 214 N LEU A 17 3.063 -5.834 1.826 1.00 0.00 N ATOM 215 CA LEU A 17 3.908 -4.694 1.519 1.00 0.00 C ATOM 216 C LEU A 17 3.683 -3.590 2.539 1.00 0.00 C ATOM 217 O LEU A 17 2.554 -3.371 2.989 1.00 0.00 O ATOM 218 CB LEU A 17 3.610 -4.169 0.115 1.00 0.00 C ATOM 219 CG LEU A 17 3.403 -5.233 -0.963 1.00 0.00 C ATOM 220 CD1 LEU A 17 3.165 -4.572 -2.312 1.00 0.00 C ATOM 221 CD2 LEU A 17 4.590 -6.184 -1.024 1.00 0.00 C ATOM 0 H LEU A 17 2.463 -6.133 1.057 1.00 0.00 H new ATOM 0 HA LEU A 17 4.949 -5.014 1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.716 -3.548 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.432 -3.522 -0.193 1.00 0.00 H new ATOM 0 HG LEU A 17 2.522 -5.821 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.019 -5.339 -3.072 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.277 -3.942 -2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.028 -3.960 -2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.418 -6.931 -1.799 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.495 -5.622 -1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.708 -6.680 -0.061 1.00 0.00 H new ATOM 233 N ILE A 18 4.756 -2.902 2.901 1.00 0.00 N ATOM 234 CA ILE A 18 4.670 -1.825 3.870 1.00 0.00 C ATOM 235 C ILE A 18 3.536 -0.871 3.513 1.00 0.00 C ATOM 236 O ILE A 18 3.448 -0.385 2.381 1.00 0.00 O ATOM 237 CB ILE A 18 5.994 -1.034 3.972 1.00 0.00 C ATOM 238 CG1 ILE A 18 6.442 -0.540 2.591 1.00 0.00 C ATOM 239 CG2 ILE A 18 7.074 -1.899 4.608 1.00 0.00 C ATOM 240 CD1 ILE A 18 7.657 0.362 2.632 1.00 0.00 C ATOM 0 H ILE A 18 5.694 -3.072 2.538 1.00 0.00 H new ATOM 0 HA ILE A 18 4.471 -2.283 4.839 1.00 0.00 H new ATOM 0 HB ILE A 18 5.827 -0.162 4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.661 -1.402 1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.618 -0.003 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.002 -1.332 4.675 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.759 -2.198 5.608 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.235 -2.787 3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.915 0.671 1.619 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.436 1.243 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.496 -0.178 3.071 1.00 0.00 H new ATOM 252 N LYS A 19 2.665 -0.612 4.477 1.00 0.00 N ATOM 253 CA LYS A 19 1.542 0.283 4.262 1.00 0.00 C ATOM 254 C LYS A 19 2.045 1.716 4.119 1.00 0.00 C ATOM 255 O LYS A 19 2.942 2.141 4.847 1.00 0.00 O ATOM 256 CB LYS A 19 0.527 0.155 5.406 1.00 0.00 C ATOM 257 CG LYS A 19 -0.514 1.265 5.448 1.00 0.00 C ATOM 258 CD LYS A 19 -1.534 1.032 6.556 1.00 0.00 C ATOM 259 CE LYS A 19 -0.890 1.054 7.935 1.00 0.00 C ATOM 260 NZ LYS A 19 -1.871 0.759 9.013 1.00 0.00 N ATOM 0 H LYS A 19 2.716 -1.010 5.415 1.00 0.00 H new ATOM 0 HA LYS A 19 1.032 0.006 3.339 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.016 -0.803 5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.065 0.142 6.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.019 2.224 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.026 1.322 4.487 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.307 1.798 6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.026 0.072 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.083 0.323 7.970 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.442 2.032 8.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.391 0.784 9.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.629 1.471 8.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.280 -0.185 8.861 1.00 0.00 H new ATOM 274 N VAL A 20 1.482 2.440 3.163 1.00 0.00 N ATOM 275 CA VAL A 20 1.876 3.816 2.890 1.00 0.00 C ATOM 276 C VAL A 20 0.672 4.641 2.439 1.00 0.00 C ATOM 277 O VAL A 20 0.702 5.302 1.398 1.00 0.00 O ATOM 278 CB VAL A 20 2.980 3.869 1.807 1.00 0.00 C ATOM 279 CG1 VAL A 20 4.302 3.365 2.368 1.00 0.00 C ATOM 280 CG2 VAL A 20 2.573 3.053 0.584 1.00 0.00 C ATOM 0 H VAL A 20 0.741 2.092 2.555 1.00 0.00 H new ATOM 0 HA VAL A 20 2.271 4.239 3.814 1.00 0.00 H new ATOM 0 HB VAL A 20 3.109 4.907 1.499 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.067 3.409 1.593 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.602 3.989 3.210 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.185 2.335 2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.362 3.103 -0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.415 2.015 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.651 3.457 0.167 1.00 0.00 H new ATOM 290 N GLY A 21 -0.386 4.594 3.235 1.00 0.00 N ATOM 291 CA GLY A 21 -1.599 5.330 2.929 1.00 0.00 C ATOM 292 C GLY A 21 -2.818 4.439 3.000 1.00 0.00 C ATOM 293 O GLY A 21 -2.778 3.381 3.636 1.00 0.00 O ATOM 0 H GLY A 21 -0.427 4.052 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.710 6.158 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.521 5.764 1.932 1.00 0.00 H new ATOM 297 N SER A 22 -3.896 4.834 2.341 1.00 0.00 N ATOM 298 CA SER A 22 -5.112 4.039 2.341 1.00 0.00 C ATOM 299 C SER A 22 -6.115 4.548 1.328 1.00 0.00 C ATOM 300 O SER A 22 -6.256 5.752 1.105 1.00 0.00 O ATOM 301 CB SER A 22 -5.752 4.012 3.726 1.00 0.00 C ATOM 302 OG SER A 22 -6.918 3.207 3.733 1.00 0.00 O ATOM 0 H SER A 22 -3.953 5.698 1.801 1.00 0.00 H new ATOM 0 HA SER A 22 -4.825 3.025 2.062 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.037 3.628 4.453 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.005 5.027 4.033 1.00 0.00 H new ATOM 0 HG SER A 22 -7.308 3.205 4.632 1.00 0.00 H new ATOM 308 N CYS A 23 -6.810 3.600 0.735 1.00 0.00 N ATOM 309 CA CYS A 23 -7.830 3.885 -0.255 1.00 0.00 C ATOM 310 C CYS A 23 -9.195 3.930 0.420 1.00 0.00 C ATOM 311 O CYS A 23 -9.927 4.912 0.305 1.00 0.00 O ATOM 312 CB CYS A 23 -7.783 2.822 -1.360 1.00 0.00 C ATOM 313 SG CYS A 23 -6.157 2.741 -2.192 1.00 0.00 S ATOM 0 H CYS A 23 -6.684 2.606 0.926 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.647 4.857 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -8.016 1.847 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -8.554 3.038 -2.099 1.00 0.00 H new ATOM 318 N PHE A 24 -9.510 2.872 1.153 1.00 0.00 N ATOM 319 CA PHE A 24 -10.763 2.771 1.887 1.00 0.00 C ATOM 320 C PHE A 24 -10.871 1.399 2.537 1.00 0.00 C ATOM 321 O PHE A 24 -10.391 0.403 1.989 1.00 0.00 O ATOM 322 CB PHE A 24 -11.975 3.064 0.990 1.00 0.00 C ATOM 323 CG PHE A 24 -11.911 2.457 -0.385 1.00 0.00 C ATOM 324 CD1 PHE A 24 -12.132 1.103 -0.578 1.00 0.00 C ATOM 325 CD2 PHE A 24 -11.641 3.250 -1.490 1.00 0.00 C ATOM 326 CE1 PHE A 24 -12.084 0.556 -1.848 1.00 0.00 C ATOM 327 CE2 PHE A 24 -11.590 2.706 -2.757 1.00 0.00 C ATOM 328 CZ PHE A 24 -11.812 1.358 -2.935 1.00 0.00 C ATOM 0 H PHE A 24 -8.903 2.058 1.256 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.764 3.530 2.669 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -12.873 2.701 1.489 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -12.081 4.144 0.889 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -12.344 0.469 0.270 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.468 4.308 -1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -12.260 -0.500 -1.987 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -11.376 3.336 -3.608 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.773 0.930 -3.926 1.00 0.00 H new ATOM 338 N GLY A 25 -11.461 1.357 3.720 1.00 0.00 N ATOM 339 CA GLY A 25 -11.585 0.109 4.442 1.00 0.00 C ATOM 340 C GLY A 25 -10.228 -0.422 4.854 1.00 0.00 C ATOM 341 O GLY A 25 -9.337 0.354 5.205 1.00 0.00 O ATOM 0 H GLY A 25 -11.858 2.168 4.195 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.204 0.258 5.327 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.092 -0.627 3.818 1.00 0.00 H new ATOM 345 N PHE A 26 -10.058 -1.732 4.803 1.00 0.00 N ATOM 346 CA PHE A 26 -8.790 -2.355 5.166 1.00 0.00 C ATOM 347 C PHE A 26 -7.805 -2.267 4.007 1.00 0.00 C ATOM 348 O PHE A 26 -6.681 -2.764 4.092 1.00 0.00 O ATOM 349 CB PHE A 26 -9.010 -3.820 5.562 1.00 0.00 C ATOM 350 CG PHE A 26 -9.678 -4.650 4.496 1.00 0.00 C ATOM 351 CD1 PHE A 26 -9.079 -4.843 3.258 1.00 0.00 C ATOM 352 CD2 PHE A 26 -10.908 -5.241 4.735 1.00 0.00 C ATOM 353 CE1 PHE A 26 -9.695 -5.607 2.285 1.00 0.00 C ATOM 354 CE2 PHE A 26 -11.529 -6.005 3.764 1.00 0.00 C ATOM 355 CZ PHE A 26 -10.922 -6.188 2.538 1.00 0.00 C ATOM 0 H PHE A 26 -10.782 -2.389 4.513 1.00 0.00 H new ATOM 0 HA PHE A 26 -8.374 -1.820 6.020 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.047 -4.268 5.806 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.616 -3.854 6.467 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.120 -4.390 3.053 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -11.388 -5.103 5.692 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.217 -5.750 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -12.488 -6.458 3.965 1.00 0.00 H new ATOM 0 HZ PHE A 26 -11.406 -6.784 1.778 1.00 0.00 H new ATOM 365 N ARG A 27 -8.244 -1.652 2.918 1.00 0.00 N ATOM 366 CA ARG A 27 -7.421 -1.517 1.723 1.00 0.00 C ATOM 367 C ARG A 27 -6.341 -0.451 1.890 1.00 0.00 C ATOM 368 O ARG A 27 -6.201 0.443 1.054 1.00 0.00 O ATOM 369 CB ARG A 27 -8.294 -1.193 0.513 1.00 0.00 C ATOM 370 CG ARG A 27 -9.436 -2.169 0.313 1.00 0.00 C ATOM 371 CD ARG A 27 -10.207 -1.852 -0.953 1.00 0.00 C ATOM 372 NE ARG A 27 -11.552 -2.423 -0.932 1.00 0.00 N ATOM 373 CZ ARG A 27 -11.816 -3.730 -0.939 1.00 0.00 C ATOM 374 NH1 ARG A 27 -10.831 -4.613 -1.015 1.00 0.00 N ATOM 375 NH2 ARG A 27 -13.071 -4.149 -0.888 1.00 0.00 N ATOM 0 H ARG A 27 -9.172 -1.236 2.837 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.920 -2.472 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.701 -0.188 0.627 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.672 -1.185 -0.382 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.045 -3.185 0.260 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -10.107 -2.130 1.171 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.274 -0.771 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -9.663 -2.238 -1.815 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.342 -1.778 -0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.864 -4.294 -1.069 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.040 -5.611 -1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.833 -3.473 -0.844 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -13.276 -5.148 -0.893 1.00 0.00 H new ATOM 389 N SER A 28 -5.571 -0.554 2.960 1.00 0.00 N ATOM 390 CA SER A 28 -4.498 0.391 3.214 1.00 0.00 C ATOM 391 C SER A 28 -3.507 0.368 2.050 1.00 0.00 C ATOM 392 O SER A 28 -3.202 -0.695 1.521 1.00 0.00 O ATOM 393 CB SER A 28 -3.786 0.021 4.513 1.00 0.00 C ATOM 394 OG SER A 28 -4.697 -0.534 5.448 1.00 0.00 O ATOM 0 H SER A 28 -5.669 -1.283 3.667 1.00 0.00 H new ATOM 0 HA SER A 28 -4.913 1.394 3.308 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.990 -0.695 4.305 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.315 0.907 4.939 1.00 0.00 H new ATOM 0 HG SER A 28 -4.220 -0.765 6.272 1.00 0.00 H new ATOM 400 N CYS A 29 -3.007 1.525 1.661 1.00 0.00 N ATOM 401 CA CYS A 29 -2.049 1.612 0.568 1.00 0.00 C ATOM 402 C CYS A 29 -0.782 0.852 0.943 1.00 0.00 C ATOM 403 O CYS A 29 -0.386 0.861 2.106 1.00 0.00 O ATOM 404 CB CYS A 29 -1.749 3.084 0.266 1.00 0.00 C ATOM 405 SG CYS A 29 -3.210 4.017 -0.311 1.00 0.00 S ATOM 0 H CYS A 29 -3.247 2.421 2.085 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.464 1.159 -0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.355 3.559 1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.968 3.140 -0.492 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.030 3.209 -0.915 1.00 0.00 H new ATOM 410 N CYS A 30 -0.164 0.170 -0.015 1.00 0.00 N ATOM 411 CA CYS A 30 1.037 -0.608 0.267 1.00 0.00 C ATOM 412 C CYS A 30 1.917 -0.754 -0.964 1.00 0.00 C ATOM 413 O CYS A 30 1.447 -0.652 -2.098 1.00 0.00 O ATOM 414 CB CYS A 30 0.661 -1.994 0.786 1.00 0.00 C ATOM 415 SG CYS A 30 -0.236 -3.031 -0.427 1.00 0.00 S ATOM 0 H CYS A 30 -0.472 0.140 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 30 1.600 -0.068 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.569 -2.514 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.044 -1.881 1.677 1.00 0.00 H new ATOM 420 N LYS A 31 3.194 -0.994 -0.720 1.00 0.00 N ATOM 421 CA LYS A 31 4.171 -1.167 -1.778 1.00 0.00 C ATOM 422 C LYS A 31 5.413 -1.827 -1.204 1.00 0.00 C ATOM 423 O LYS A 31 5.761 -1.598 -0.046 1.00 0.00 O ATOM 424 CB LYS A 31 4.492 0.172 -2.436 1.00 0.00 C ATOM 425 CG LYS A 31 4.864 1.274 -1.465 1.00 0.00 C ATOM 426 CD LYS A 31 6.346 1.280 -1.138 1.00 0.00 C ATOM 427 CE LYS A 31 6.697 2.472 -0.269 1.00 0.00 C ATOM 428 NZ LYS A 31 8.165 2.690 -0.181 1.00 0.00 N ATOM 0 H LYS A 31 3.582 -1.074 0.220 1.00 0.00 H new ATOM 0 HA LYS A 31 3.764 -1.813 -2.555 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.314 0.030 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.628 0.493 -3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.584 2.238 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.292 1.153 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.614 0.357 -0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.927 1.312 -2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.222 3.366 -0.673 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.293 2.321 0.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.379 3.282 0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.647 1.773 -0.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.497 3.167 -1.043 1.00 0.00 H new ATOM 442 N TRP A 32 6.050 -2.678 -1.991 1.00 0.00 N ATOM 443 CA TRP A 32 7.228 -3.397 -1.532 1.00 0.00 C ATOM 444 C TRP A 32 8.231 -2.437 -0.899 1.00 0.00 C ATOM 445 O TRP A 32 8.418 -1.318 -1.378 1.00 0.00 O ATOM 446 CB TRP A 32 7.870 -4.174 -2.681 1.00 0.00 C ATOM 447 CG TRP A 32 6.978 -5.239 -3.250 1.00 0.00 C ATOM 448 CD1 TRP A 32 5.847 -5.055 -3.994 1.00 0.00 C ATOM 449 CD2 TRP A 32 7.131 -6.654 -3.101 1.00 0.00 C ATOM 450 NE1 TRP A 32 5.300 -6.269 -4.328 1.00 0.00 N ATOM 451 CE2 TRP A 32 6.068 -7.266 -3.792 1.00 0.00 C ATOM 452 CE3 TRP A 32 8.067 -7.466 -2.456 1.00 0.00 C ATOM 453 CZ2 TRP A 32 5.916 -8.648 -3.854 1.00 0.00 C ATOM 454 CZ3 TRP A 32 7.915 -8.838 -2.518 1.00 0.00 C ATOM 455 CH2 TRP A 32 6.847 -9.417 -3.214 1.00 0.00 C ATOM 0 H TRP A 32 5.772 -2.888 -2.950 1.00 0.00 H new ATOM 0 HA TRP A 32 6.917 -4.114 -0.772 1.00 0.00 H new ATOM 0 HB2 TRP A 32 8.143 -3.477 -3.473 1.00 0.00 H new ATOM 0 HB3 TRP A 32 8.793 -4.634 -2.328 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.442 -4.095 -4.278 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.457 -6.406 -4.886 1.00 0.00 H new ATOM 0 HE3 TRP A 32 8.895 -7.029 -1.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 5.092 -9.097 -4.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 8.632 -9.475 -2.021 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.757 -10.493 -3.246 1.00 0.00 H new ATOM 466 N PRO A 33 8.890 -2.857 0.192 1.00 0.00 N ATOM 467 CA PRO A 33 9.865 -2.015 0.886 1.00 0.00 C ATOM 468 C PRO A 33 10.890 -1.431 -0.081 1.00 0.00 C ATOM 469 O PRO A 33 11.179 -0.234 -0.061 1.00 0.00 O ATOM 470 CB PRO A 33 10.530 -2.980 1.869 1.00 0.00 C ATOM 471 CG PRO A 33 9.504 -4.030 2.121 1.00 0.00 C ATOM 472 CD PRO A 33 8.735 -4.178 0.838 1.00 0.00 C ATOM 0 HA PRO A 33 9.405 -1.155 1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.440 -3.408 1.449 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.813 -2.473 2.792 1.00 0.00 H new ATOM 0 HG2 PRO A 33 9.972 -4.972 2.405 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.844 -3.742 2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 33 9.138 -4.979 0.218 1.00 0.00 H new ATOM 0 HD3 PRO A 33 7.687 -4.415 1.022 1.00 0.00 H new ATOM 480 N TRP A 34 11.425 -2.292 -0.930 1.00 0.00 N ATOM 481 CA TRP A 34 12.414 -1.894 -1.925 1.00 0.00 C ATOM 482 C TRP A 34 11.751 -1.178 -3.097 1.00 0.00 C ATOM 483 O TRP A 34 12.428 -0.592 -3.941 1.00 0.00 O ATOM 484 CB TRP A 34 13.179 -3.128 -2.403 1.00 0.00 C ATOM 485 CG TRP A 34 12.293 -4.306 -2.635 1.00 0.00 C ATOM 486 CD1 TRP A 34 11.138 -4.354 -3.359 1.00 0.00 C ATOM 487 CD2 TRP A 34 12.489 -5.607 -2.106 1.00 0.00 C ATOM 488 NE1 TRP A 34 10.604 -5.618 -3.304 1.00 0.00 N ATOM 489 CE2 TRP A 34 11.420 -6.406 -2.537 1.00 0.00 C ATOM 490 CE3 TRP A 34 13.475 -6.164 -1.305 1.00 0.00 C ATOM 491 CZ2 TRP A 34 11.312 -7.746 -2.184 1.00 0.00 C ATOM 492 CZ3 TRP A 34 13.372 -7.495 -0.953 1.00 0.00 C ATOM 493 CH2 TRP A 34 12.294 -8.273 -1.392 1.00 0.00 C ATOM 0 H TRP A 34 11.189 -3.284 -0.952 1.00 0.00 H new ATOM 0 HA TRP A 34 13.115 -1.195 -1.469 1.00 0.00 H new ATOM 0 HB2 TRP A 34 13.705 -2.888 -3.327 1.00 0.00 H new ATOM 0 HB3 TRP A 34 13.936 -3.389 -1.664 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.707 -3.522 -3.896 1.00 0.00 H new ATOM 0 HE1 TRP A 34 9.742 -5.920 -3.759 1.00 0.00 H new ATOM 0 HE3 TRP A 34 14.308 -5.568 -0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 10.483 -8.349 -2.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 14.133 -7.942 -0.331 1.00 0.00 H new ATOM 0 HH2 TRP A 34 12.237 -9.311 -1.099 1.00 0.00 H new