USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 12 ASN :FLIP amide:sc= 0.468 F(o=-0.27,f=0.99) USER MOD Set 1.2: A 31 TYR OH : rot -83:sc= 0.519 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.0459 F(o=-0.66,f=-0.046) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.184 X(o=-0.18,f=-0.017) USER MOD Single : A 24 GLN : amide:sc= -0.099 X(o=-0.099,f=-0.53) USER MOD Single : A 28 MET CE :methyl -146:sc= -0.494 (180deg=-0.787) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -5.283 -1.094 6.087 1.00 0.00 N ATOM 99 CA ASN A 8 -4.655 -1.917 5.059 1.00 0.00 C ATOM 100 C ASN A 8 -5.685 -2.393 4.035 1.00 0.00 C ATOM 101 O ASN A 8 -6.629 -3.106 4.380 1.00 0.00 O ATOM 102 CB ASN A 8 -3.962 -3.123 5.697 1.00 0.00 C ATOM 103 CG ASN A 8 -2.950 -3.766 4.770 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.118 -5.060 4.516 1.00 0.00 O flip ATOM 105 ND2 ASN A 8 -2.029 -3.110 4.284 1.00 0.00 N flip ATOM 0 HA ASN A 8 -3.913 -1.307 4.544 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.463 -2.809 6.613 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.712 -3.862 5.980 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.937 -2.119 4.505 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.358 -3.558 3.660 1.00 0.00 H new ATOM 112 N PRO A 9 -5.521 -2.010 2.754 1.00 0.00 N ATOM 113 CA PRO A 9 -6.447 -2.410 1.689 1.00 0.00 C ATOM 114 C PRO A 9 -6.457 -3.921 1.476 1.00 0.00 C ATOM 115 O PRO A 9 -7.514 -4.525 1.283 1.00 0.00 O ATOM 116 CB PRO A 9 -5.905 -1.699 0.444 1.00 0.00 C ATOM 117 CG PRO A 9 -4.479 -1.402 0.761 1.00 0.00 C ATOM 118 CD PRO A 9 -4.428 -1.165 2.243 1.00 0.00 C ATOM 0 HA PRO A 9 -7.477 -2.143 1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.990 -2.331 -0.440 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.462 -0.785 0.237 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.834 -2.233 0.476 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.131 -0.526 0.213 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.465 -1.453 2.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.582 -0.114 2.489 1.00 0.00 H new ATOM 126 N CYS A 10 -5.274 -4.525 1.515 1.00 0.00 N ATOM 127 CA CYS A 10 -5.142 -5.962 1.330 1.00 0.00 C ATOM 128 C CYS A 10 -5.811 -6.721 2.471 1.00 0.00 C ATOM 129 O CYS A 10 -5.646 -6.371 3.640 1.00 0.00 O ATOM 130 CB CYS A 10 -3.664 -6.347 1.238 1.00 0.00 C ATOM 131 SG CYS A 10 -2.843 -5.778 -0.289 1.00 0.00 S ATOM 0 H CYS A 10 -4.392 -4.038 1.674 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.640 -6.234 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.137 -5.933 2.098 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.577 -7.432 1.303 1.00 0.00 H new ATOM 136 N GLN A 11 -6.562 -7.765 2.129 1.00 0.00 N ATOM 137 CA GLN A 11 -7.247 -8.573 3.134 1.00 0.00 C ATOM 138 C GLN A 11 -6.381 -9.750 3.553 1.00 0.00 C ATOM 139 O GLN A 11 -6.854 -10.879 3.684 1.00 0.00 O ATOM 140 CB GLN A 11 -8.597 -9.065 2.604 1.00 0.00 C ATOM 141 CG GLN A 11 -8.480 -9.999 1.412 1.00 0.00 C ATOM 142 CD GLN A 11 -9.746 -10.800 1.174 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.755 -10.267 0.714 1.00 0.00 O ATOM 144 NE2 GLN A 11 -9.698 -12.090 1.487 1.00 0.00 N ATOM 0 H GLN A 11 -6.711 -8.070 1.167 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.428 -7.948 4.008 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.127 -9.578 3.406 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.203 -8.204 2.322 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.249 -9.417 0.520 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.646 -10.683 1.571 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.840 -12.491 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.519 -12.679 1.348 1.00 0.00 H new ATOM 153 N ASN A 12 -5.108 -9.462 3.763 1.00 0.00 N ATOM 154 CA ASN A 12 -4.140 -10.464 4.172 1.00 0.00 C ATOM 155 C ASN A 12 -3.038 -9.810 5.002 1.00 0.00 C ATOM 156 O ASN A 12 -3.202 -8.691 5.487 1.00 0.00 O ATOM 157 CB ASN A 12 -3.554 -11.152 2.937 1.00 0.00 C ATOM 158 CG ASN A 12 -4.349 -12.377 2.526 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.202 -12.218 1.519 1.00 0.00 O flip ATOM 160 ND2 ASN A 12 -4.200 -13.451 3.107 1.00 0.00 N flip ATOM 0 H ASN A 12 -4.717 -8.526 3.655 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.633 -11.217 4.786 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.528 -10.444 2.108 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.523 -11.443 3.141 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.533 -13.527 3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.743 -14.265 2.820 1.00 0.00 H new ATOM 167 N ASP A 13 -1.912 -10.499 5.159 1.00 0.00 N ATOM 168 CA ASP A 13 -0.796 -9.960 5.924 1.00 0.00 C ATOM 169 C ASP A 13 0.143 -9.164 5.017 1.00 0.00 C ATOM 170 O ASP A 13 1.364 -9.305 5.095 1.00 0.00 O ATOM 171 CB ASP A 13 -0.028 -11.089 6.612 1.00 0.00 C ATOM 172 CG ASP A 13 -0.930 -11.972 7.453 1.00 0.00 C ATOM 173 OD1 ASP A 13 -1.487 -12.946 6.905 1.00 0.00 O ATOM 174 OD2 ASP A 13 -1.080 -11.687 8.661 1.00 0.00 O ATOM 0 H ASP A 13 -1.750 -11.427 4.768 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.195 -9.290 6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.471 -11.697 5.858 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.751 -10.663 7.244 1.00 0.00 H new ATOM 179 N ALA A 14 -0.435 -8.331 4.155 1.00 0.00 N ATOM 180 CA ALA A 14 0.339 -7.520 3.232 1.00 0.00 C ATOM 181 C ALA A 14 0.957 -6.316 3.937 1.00 0.00 C ATOM 182 O ALA A 14 0.780 -6.127 5.139 1.00 0.00 O ATOM 183 CB ALA A 14 -0.555 -7.067 2.092 1.00 0.00 C ATOM 0 H ALA A 14 -1.444 -8.203 4.080 1.00 0.00 H new ATOM 0 HA ALA A 14 1.156 -8.123 2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.023 -6.458 1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.949 -7.939 1.570 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.382 -6.478 2.490 1.00 0.00 H new ATOM 189 N THR A 15 1.682 -5.505 3.174 1.00 0.00 N ATOM 190 CA THR A 15 2.328 -4.315 3.717 1.00 0.00 C ATOM 191 C THR A 15 1.678 -3.052 3.158 1.00 0.00 C ATOM 192 O THR A 15 1.183 -3.044 2.031 1.00 0.00 O ATOM 193 CB THR A 15 3.825 -4.334 3.392 1.00 0.00 C ATOM 194 OG1 THR A 15 4.461 -5.426 4.033 1.00 0.00 O ATOM 195 CG2 THR A 15 4.557 -3.076 3.808 1.00 0.00 C ATOM 0 H THR A 15 1.837 -5.650 2.176 1.00 0.00 H new ATOM 0 HA THR A 15 2.204 -4.314 4.800 1.00 0.00 H new ATOM 0 HB THR A 15 3.877 -4.418 2.306 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.416 -5.423 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.611 -3.165 3.545 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.126 -2.217 3.294 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.462 -2.939 4.885 1.00 0.00 H new ATOM 202 N CYS A 16 1.678 -1.986 3.954 1.00 0.00 N ATOM 203 CA CYS A 16 1.081 -0.721 3.539 1.00 0.00 C ATOM 204 C CYS A 16 2.105 0.161 2.831 1.00 0.00 C ATOM 205 O CYS A 16 3.182 0.432 3.362 1.00 0.00 O ATOM 206 CB CYS A 16 0.508 0.014 4.753 1.00 0.00 C ATOM 207 SG CYS A 16 -0.208 1.646 4.372 1.00 0.00 S ATOM 0 H CYS A 16 2.085 -1.973 4.889 1.00 0.00 H new ATOM 0 HA CYS A 16 0.275 -0.939 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.260 -0.609 5.211 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.298 0.141 5.493 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.667 2.184 5.463 1.00 0.00 H new ATOM 212 N LEU A 17 1.758 0.607 1.628 1.00 0.00 N ATOM 213 CA LEU A 17 2.641 1.461 0.842 1.00 0.00 C ATOM 214 C LEU A 17 1.833 2.420 -0.025 1.00 0.00 C ATOM 215 O LEU A 17 1.933 2.402 -1.253 1.00 0.00 O ATOM 216 CB LEU A 17 3.565 0.607 -0.031 1.00 0.00 C ATOM 217 CG LEU A 17 5.007 1.106 -0.131 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.040 2.542 -0.630 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.705 0.991 1.215 1.00 0.00 C ATOM 0 H LEU A 17 0.870 0.391 1.176 1.00 0.00 H new ATOM 0 HA LEU A 17 3.250 2.049 1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.575 -0.409 0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.145 0.555 -1.035 1.00 0.00 H new ATOM 0 HG LEU A 17 5.540 0.481 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.074 2.881 -0.695 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.578 2.595 -1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.492 3.181 0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.730 1.350 1.125 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.173 1.591 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.713 -0.052 1.533 1.00 0.00 H new ATOM 231 N ASP A 18 1.026 3.256 0.621 1.00 0.00 N ATOM 232 CA ASP A 18 0.195 4.219 -0.089 1.00 0.00 C ATOM 233 C ASP A 18 0.963 5.510 -0.367 1.00 0.00 C ATOM 234 O ASP A 18 1.901 5.855 0.352 1.00 0.00 O ATOM 235 CB ASP A 18 -1.076 4.520 0.714 1.00 0.00 C ATOM 236 CG ASP A 18 -0.800 5.350 1.955 1.00 0.00 C ATOM 237 OD1 ASP A 18 0.153 5.019 2.691 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.538 6.330 2.188 1.00 0.00 O ATOM 0 H ASP A 18 0.931 3.285 1.636 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.087 3.780 -1.046 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.786 5.049 0.078 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.547 3.582 1.006 1.00 0.00 H new ATOM 243 N GLN A 19 0.558 6.217 -1.419 1.00 0.00 N ATOM 244 CA GLN A 19 1.205 7.467 -1.796 1.00 0.00 C ATOM 245 C GLN A 19 0.192 8.440 -2.393 1.00 0.00 C ATOM 246 O GLN A 19 -1.013 8.198 -2.353 1.00 0.00 O ATOM 247 CB GLN A 19 2.332 7.200 -2.798 1.00 0.00 C ATOM 248 CG GLN A 19 3.722 7.324 -2.197 1.00 0.00 C ATOM 249 CD GLN A 19 4.804 7.446 -3.252 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.765 6.674 -3.264 1.00 0.00 O ATOM 251 NE2 GLN A 19 4.653 8.417 -4.145 1.00 0.00 N ATOM 0 H GLN A 19 -0.216 5.944 -2.025 1.00 0.00 H new ATOM 0 HA GLN A 19 1.629 7.917 -0.899 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.211 6.198 -3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.241 7.899 -3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.755 8.197 -1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.924 6.453 -1.574 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.841 9.033 -4.097 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.349 8.547 -4.879 1.00 0.00 H new ATOM 260 N ILE A 20 0.691 9.541 -2.946 1.00 0.00 N ATOM 261 CA ILE A 20 -0.171 10.550 -3.552 1.00 0.00 C ATOM 262 C ILE A 20 -0.999 9.954 -4.686 1.00 0.00 C ATOM 263 O ILE A 20 -0.466 9.281 -5.570 1.00 0.00 O ATOM 264 CB ILE A 20 0.652 11.745 -4.081 1.00 0.00 C ATOM 265 CG1 ILE A 20 -0.270 12.909 -4.467 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.519 11.322 -5.263 1.00 0.00 C ATOM 267 CD1 ILE A 20 -1.036 12.696 -5.756 1.00 0.00 C ATOM 0 H ILE A 20 1.687 9.757 -2.987 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.845 10.908 -2.774 1.00 0.00 H new ATOM 0 HB ILE A 20 1.312 12.086 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.982 13.077 -3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.328 13.816 -4.559 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.090 12.179 -5.620 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.204 10.535 -4.948 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.883 10.950 -6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.663 13.565 -5.955 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.334 12.560 -6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.664 11.810 -5.664 1.00 0.00 H new ATOM 279 N GLY A 21 -2.304 10.203 -4.656 1.00 0.00 N ATOM 280 CA GLY A 21 -3.183 9.683 -5.686 1.00 0.00 C ATOM 281 C GLY A 21 -3.599 8.247 -5.426 1.00 0.00 C ATOM 282 O GLY A 21 -4.309 7.966 -4.461 1.00 0.00 O ATOM 0 H GLY A 21 -2.769 10.756 -3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.073 10.309 -5.750 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.681 9.743 -6.652 1.00 0.00 H new ATOM 286 N GLU A 22 -3.157 7.340 -6.289 1.00 0.00 N ATOM 287 CA GLU A 22 -3.486 5.927 -6.149 1.00 0.00 C ATOM 288 C GLU A 22 -2.445 5.209 -5.296 1.00 0.00 C ATOM 289 O GLU A 22 -1.270 5.141 -5.657 1.00 0.00 O ATOM 290 CB GLU A 22 -3.582 5.265 -7.525 1.00 0.00 C ATOM 291 CG GLU A 22 -4.999 5.212 -8.077 1.00 0.00 C ATOM 292 CD GLU A 22 -5.096 5.756 -9.489 1.00 0.00 C ATOM 293 OE1 GLU A 22 -4.181 5.484 -10.295 1.00 0.00 O ATOM 294 OE2 GLU A 22 -6.088 6.453 -9.790 1.00 0.00 O ATOM 0 H GLU A 22 -2.569 7.558 -7.094 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.452 5.851 -5.650 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.948 5.808 -8.226 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.188 4.251 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.352 4.181 -8.064 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.660 5.783 -7.425 1.00 0.00 H new ATOM 301 N PHE A 23 -2.885 4.675 -4.161 1.00 0.00 N ATOM 302 CA PHE A 23 -1.991 3.962 -3.255 1.00 0.00 C ATOM 303 C PHE A 23 -1.578 2.616 -3.840 1.00 0.00 C ATOM 304 O PHE A 23 -2.101 2.189 -4.870 1.00 0.00 O ATOM 305 CB PHE A 23 -2.662 3.756 -1.896 1.00 0.00 C ATOM 306 CG PHE A 23 -3.897 2.903 -1.960 1.00 0.00 C ATOM 307 CD1 PHE A 23 -5.132 3.467 -2.237 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.820 1.538 -1.741 1.00 0.00 C ATOM 309 CE1 PHE A 23 -6.268 2.683 -2.295 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.952 0.749 -1.799 1.00 0.00 C ATOM 311 CZ PHE A 23 -6.178 1.322 -2.075 1.00 0.00 C ATOM 0 H PHE A 23 -3.854 4.722 -3.847 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.095 4.569 -3.122 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.948 3.296 -1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.923 4.728 -1.478 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.207 4.531 -2.409 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.864 1.085 -1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.225 3.133 -2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.879 -0.315 -1.629 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.065 0.707 -2.119 1.00 0.00 H new ATOM 321 N GLN A 24 -0.639 1.950 -3.176 1.00 0.00 N ATOM 322 CA GLN A 24 -0.157 0.653 -3.630 1.00 0.00 C ATOM 323 C GLN A 24 0.081 -0.287 -2.452 1.00 0.00 C ATOM 324 O GLN A 24 0.789 0.053 -1.502 1.00 0.00 O ATOM 325 CB GLN A 24 1.136 0.819 -4.432 1.00 0.00 C ATOM 326 CG GLN A 24 0.962 1.632 -5.705 1.00 0.00 C ATOM 327 CD GLN A 24 1.161 0.804 -6.960 1.00 0.00 C ATOM 328 OE1 GLN A 24 2.058 -0.037 -7.027 1.00 0.00 O ATOM 329 NE2 GLN A 24 0.321 1.037 -7.962 1.00 0.00 N ATOM 0 H GLN A 24 -0.197 2.288 -2.321 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.923 0.215 -4.270 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.885 1.300 -3.803 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.523 -0.167 -4.690 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.036 2.070 -5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.673 2.458 -5.703 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.408 1.744 -7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.405 0.509 -8.831 1.00 0.00 H new ATOM 338 N CYS A 25 -0.513 -1.474 -2.524 1.00 0.00 N ATOM 339 CA CYS A 25 -0.368 -2.470 -1.469 1.00 0.00 C ATOM 340 C CYS A 25 0.608 -3.562 -1.898 1.00 0.00 C ATOM 341 O CYS A 25 0.521 -4.082 -3.010 1.00 0.00 O ATOM 342 CB CYS A 25 -1.728 -3.085 -1.130 1.00 0.00 C ATOM 343 SG CYS A 25 -1.711 -4.202 0.312 1.00 0.00 S ATOM 0 H CYS A 25 -1.100 -1.770 -3.304 1.00 0.00 H new ATOM 0 HA CYS A 25 0.027 -1.977 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.440 -2.281 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.090 -3.637 -1.998 1.00 0.00 H new ATOM 348 N ILE A 26 1.538 -3.904 -1.012 1.00 0.00 N ATOM 349 CA ILE A 26 2.529 -4.933 -1.306 1.00 0.00 C ATOM 350 C ILE A 26 2.020 -6.308 -0.889 1.00 0.00 C ATOM 351 O ILE A 26 2.054 -6.662 0.290 1.00 0.00 O ATOM 352 CB ILE A 26 3.868 -4.655 -0.595 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.201 -3.160 -0.646 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.984 -5.472 -1.227 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.433 -2.640 -2.048 1.00 0.00 C ATOM 0 H ILE A 26 1.626 -3.485 -0.086 1.00 0.00 H new ATOM 0 HA ILE A 26 2.695 -4.914 -2.383 1.00 0.00 H new ATOM 0 HB ILE A 26 3.773 -4.951 0.450 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.386 -2.599 -0.189 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.092 -2.974 -0.046 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.923 -5.264 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.751 -6.533 -1.142 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.079 -5.205 -2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.664 -1.575 -2.008 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.267 -3.175 -2.501 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.535 -2.794 -2.646 1.00 0.00 H new ATOM 367 N CYS A 27 1.542 -7.074 -1.863 1.00 0.00 N ATOM 368 CA CYS A 27 1.015 -8.407 -1.599 1.00 0.00 C ATOM 369 C CYS A 27 2.133 -9.441 -1.518 1.00 0.00 C ATOM 370 O CYS A 27 3.281 -9.161 -1.866 1.00 0.00 O ATOM 371 CB CYS A 27 0.015 -8.806 -2.686 1.00 0.00 C ATOM 372 SG CYS A 27 -1.290 -9.940 -2.119 1.00 0.00 S ATOM 0 H CYS A 27 1.509 -6.794 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 27 0.508 -8.379 -0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.450 -7.904 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.556 -9.275 -3.508 1.00 0.00 H new ATOM 377 N MET A 28 1.784 -10.637 -1.057 1.00 0.00 N ATOM 378 CA MET A 28 2.747 -11.723 -0.925 1.00 0.00 C ATOM 379 C MET A 28 3.204 -12.219 -2.294 1.00 0.00 C ATOM 380 O MET A 28 2.485 -12.082 -3.285 1.00 0.00 O ATOM 381 CB MET A 28 2.128 -12.877 -0.134 1.00 0.00 C ATOM 382 CG MET A 28 1.622 -12.468 1.240 1.00 0.00 C ATOM 383 SD MET A 28 0.943 -13.857 2.170 1.00 0.00 S ATOM 384 CE MET A 28 -0.441 -13.072 2.990 1.00 0.00 C ATOM 0 H MET A 28 0.836 -10.879 -0.767 1.00 0.00 H new ATOM 0 HA MET A 28 3.617 -11.343 -0.390 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.301 -13.297 -0.707 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.870 -13.667 -0.019 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.439 -12.021 1.806 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.856 -11.701 1.128 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.583 -13.520 3.973 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.241 -12.006 3.102 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.343 -13.211 2.394 1.00 0.00 H new ATOM 394 N PRO A 29 4.410 -12.807 -2.369 1.00 0.00 N ATOM 395 CA PRO A 29 4.959 -13.327 -3.625 1.00 0.00 C ATOM 396 C PRO A 29 4.039 -14.357 -4.272 1.00 0.00 C ATOM 397 O PRO A 29 3.566 -15.282 -3.611 1.00 0.00 O ATOM 398 CB PRO A 29 6.278 -13.982 -3.204 1.00 0.00 C ATOM 399 CG PRO A 29 6.635 -13.331 -1.911 1.00 0.00 C ATOM 400 CD PRO A 29 5.331 -13.013 -1.237 1.00 0.00 C ATOM 0 HA PRO A 29 5.082 -12.540 -4.369 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.164 -15.059 -3.085 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.054 -13.824 -3.953 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.242 -13.994 -1.294 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.220 -12.426 -2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.001 -13.828 -0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.407 -12.123 -0.612 1.00 0.00 H new ATOM 408 N GLY A 30 3.788 -14.192 -5.566 1.00 0.00 N ATOM 409 CA GLY A 30 2.926 -15.115 -6.278 1.00 0.00 C ATOM 410 C GLY A 30 1.483 -15.036 -5.820 1.00 0.00 C ATOM 411 O GLY A 30 0.714 -15.979 -6.006 1.00 0.00 O ATOM 0 H GLY A 30 4.167 -13.435 -6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.976 -14.903 -7.346 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.293 -16.132 -6.137 1.00 0.00 H new ATOM 415 N TYR A 31 1.112 -13.909 -5.219 1.00 0.00 N ATOM 416 CA TYR A 31 -0.250 -13.714 -4.736 1.00 0.00 C ATOM 417 C TYR A 31 -1.034 -12.811 -5.685 1.00 0.00 C ATOM 418 O TYR A 31 -0.637 -11.676 -5.948 1.00 0.00 O ATOM 419 CB TYR A 31 -0.233 -13.111 -3.330 1.00 0.00 C ATOM 420 CG TYR A 31 -1.419 -13.514 -2.482 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.714 -13.191 -2.865 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.243 -14.219 -1.298 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.800 -13.558 -2.093 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.325 -14.591 -0.520 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.600 -14.258 -0.922 1.00 0.00 C ATOM 426 OH TYR A 31 -4.679 -14.625 -0.151 1.00 0.00 O ATOM 0 H TYR A 31 1.735 -13.118 -5.055 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.742 -14.686 -4.697 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.684 -13.415 -2.825 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.207 -12.024 -3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.875 -12.644 -3.782 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.245 -14.481 -0.979 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.801 -13.298 -2.405 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.171 -15.139 0.398 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.946 -13.873 0.417 1.00 0.00 H new ATOM 436 N GLU A 32 -2.146 -13.326 -6.201 1.00 0.00 N ATOM 437 CA GLU A 32 -2.981 -12.567 -7.126 1.00 0.00 C ATOM 438 C GLU A 32 -4.042 -11.766 -6.377 1.00 0.00 C ATOM 439 O GLU A 32 -4.442 -12.127 -5.270 1.00 0.00 O ATOM 440 CB GLU A 32 -3.653 -13.509 -8.129 1.00 0.00 C ATOM 441 CG GLU A 32 -3.753 -12.930 -9.532 1.00 0.00 C ATOM 442 CD GLU A 32 -2.953 -13.721 -10.549 1.00 0.00 C ATOM 443 OE1 GLU A 32 -1.753 -13.965 -10.300 1.00 0.00 O ATOM 444 OE2 GLU A 32 -3.526 -14.094 -11.593 1.00 0.00 O ATOM 0 H GLU A 32 -2.489 -14.264 -5.995 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.339 -11.869 -7.663 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.093 -14.443 -8.169 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.654 -13.752 -7.773 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.799 -12.906 -9.837 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.401 -11.899 -9.521 1.00 0.00 H new ATOM 451 N GLY A 33 -4.494 -10.676 -6.990 1.00 0.00 N ATOM 452 CA GLY A 33 -5.503 -9.838 -6.369 1.00 0.00 C ATOM 453 C GLY A 33 -5.008 -8.430 -6.110 1.00 0.00 C ATOM 454 O GLY A 33 -3.914 -8.237 -5.580 1.00 0.00 O ATOM 0 H GLY A 33 -4.179 -10.358 -7.907 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.383 -9.798 -7.011 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.816 -10.289 -5.427 1.00 0.00 H new ATOM 458 N VAL A 34 -5.816 -7.442 -6.486 1.00 0.00 N ATOM 459 CA VAL A 34 -5.453 -6.042 -6.292 1.00 0.00 C ATOM 460 C VAL A 34 -5.163 -5.748 -4.823 1.00 0.00 C ATOM 461 O VAL A 34 -4.343 -4.887 -4.503 1.00 0.00 O ATOM 462 CB VAL A 34 -6.570 -5.102 -6.787 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.200 -3.645 -6.548 1.00 0.00 C ATOM 464 CG2 VAL A 34 -6.850 -5.352 -8.259 1.00 0.00 C ATOM 0 H VAL A 34 -6.725 -7.585 -6.926 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.551 -5.861 -6.877 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.476 -5.314 -6.219 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.004 -3.002 -6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.049 -3.478 -5.481 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.281 -3.410 -7.085 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.641 -4.683 -8.598 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.945 -5.167 -8.838 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.165 -6.386 -8.399 1.00 0.00 H new ATOM 474 N TYR A 35 -5.838 -6.470 -3.935 1.00 0.00 N ATOM 475 CA TYR A 35 -5.651 -6.287 -2.502 1.00 0.00 C ATOM 476 C TYR A 35 -5.567 -7.633 -1.785 1.00 0.00 C ATOM 477 O TYR A 35 -6.298 -7.886 -0.829 1.00 0.00 O ATOM 478 CB TYR A 35 -6.796 -5.454 -1.924 1.00 0.00 C ATOM 479 CG TYR A 35 -7.045 -4.170 -2.681 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.055 -3.202 -2.788 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.271 -3.926 -3.286 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.280 -2.028 -3.480 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.503 -2.753 -3.978 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.505 -1.808 -4.073 1.00 0.00 C ATOM 485 OH TYR A 35 -7.733 -0.638 -4.762 1.00 0.00 O ATOM 0 H TYR A 35 -6.519 -7.187 -4.183 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.711 -5.758 -2.346 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.708 -6.051 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.574 -5.217 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.095 -3.370 -2.323 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.055 -4.665 -3.214 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.500 -1.285 -3.556 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.462 -2.578 -4.442 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.646 -0.641 -5.119 1.00 0.00 H new ATOM 495 N CYS A 36 -4.664 -8.493 -2.255 1.00 0.00 N ATOM 496 CA CYS A 36 -4.475 -9.815 -1.661 1.00 0.00 C ATOM 497 C CYS A 36 -5.807 -10.527 -1.445 1.00 0.00 C ATOM 498 O CYS A 36 -6.486 -10.303 -0.445 1.00 0.00 O ATOM 499 CB CYS A 36 -3.733 -9.697 -0.329 1.00 0.00 C ATOM 500 SG CYS A 36 -2.047 -9.023 -0.472 1.00 0.00 S ATOM 0 H CYS A 36 -4.051 -8.297 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.881 -10.407 -2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.311 -9.061 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.680 -10.683 0.134 1.00 0.00 H new ATOM 505 N GLU A 37 -6.170 -11.394 -2.383 1.00 0.00 N ATOM 506 CA GLU A 37 -7.417 -12.140 -2.285 1.00 0.00 C ATOM 507 C GLU A 37 -7.535 -13.174 -3.402 1.00 0.00 C ATOM 508 O GLU A 37 -8.066 -14.265 -3.194 1.00 0.00 O ATOM 509 CB GLU A 37 -8.613 -11.184 -2.322 1.00 0.00 C ATOM 510 CG GLU A 37 -8.652 -10.301 -3.559 1.00 0.00 C ATOM 511 CD GLU A 37 -7.856 -9.022 -3.385 1.00 0.00 C ATOM 512 OE1 GLU A 37 -8.200 -8.227 -2.486 1.00 0.00 O ATOM 513 OE2 GLU A 37 -6.892 -8.817 -4.150 1.00 0.00 O ATOM 0 H GLU A 37 -5.620 -11.597 -3.218 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.415 -12.671 -1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.533 -11.766 -2.273 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.588 -10.551 -1.435 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.259 -10.857 -4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.687 -10.052 -3.791 1.00 0.00 H new ATOM 520 N ILE A 38 -7.038 -12.827 -4.586 1.00 0.00 N ATOM 521 CA ILE A 38 -7.091 -13.732 -5.729 1.00 0.00 C ATOM 522 C ILE A 38 -5.851 -14.617 -5.786 1.00 0.00 C ATOM 523 O ILE A 38 -5.623 -15.443 -4.903 1.00 0.00 O ATOM 524 CB ILE A 38 -7.220 -12.953 -7.055 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.428 -12.016 -7.005 1.00 0.00 C ATOM 526 CG2 ILE A 38 -7.341 -13.914 -8.230 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.693 -12.683 -6.508 1.00 0.00 C ATOM 0 H ILE A 38 -6.595 -11.928 -4.778 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.973 -14.359 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.320 -12.354 -7.193 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.195 -11.171 -6.358 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.607 -11.614 -8.002 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -7.431 -13.347 -9.156 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.454 -14.546 -8.276 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.225 -14.539 -8.100 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.507 -11.958 -6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.951 -13.511 -7.168 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.533 -13.061 -5.498 1.00 0.00 H new