USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 196 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 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0573 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N GLY A 7 2.931 4.801 5.188 1.00 0.00 N ATOM 74 CA GLY A 7 3.821 5.723 4.492 1.00 0.00 C ATOM 75 C GLY A 7 4.741 5.034 3.493 1.00 0.00 C ATOM 76 O GLY A 7 5.552 5.697 2.840 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.223 6.470 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.426 6.256 5.225 1.00 0.00 H new ATOM 80 N GLU A 8 4.614 3.706 3.378 1.00 0.00 N ATOM 81 CA GLU A 8 5.432 2.917 2.456 1.00 0.00 C ATOM 82 C GLU A 8 4.671 2.653 1.148 1.00 0.00 C ATOM 83 O GLU A 8 3.456 2.868 1.076 1.00 0.00 O ATOM 84 CB GLU A 8 5.841 1.596 3.122 1.00 0.00 C ATOM 85 CG GLU A 8 7.186 1.056 2.651 1.00 0.00 C ATOM 86 CD GLU A 8 7.559 -0.248 3.329 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.206 -0.198 4.395 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.206 -1.319 2.792 1.00 0.00 O ATOM 0 H GLU A 8 3.947 3.155 3.917 1.00 0.00 H new ATOM 0 HA GLU A 8 6.333 3.481 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.877 1.741 4.202 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.072 0.849 2.926 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.155 0.905 1.572 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.960 1.798 2.847 1.00 0.00 H new ATOM 95 N GLN A 9 5.396 2.179 0.123 1.00 0.00 N ATOM 96 CA GLN A 9 4.810 1.888 -1.189 1.00 0.00 C ATOM 97 C GLN A 9 4.145 0.506 -1.213 1.00 0.00 C ATOM 98 O GLN A 9 4.695 -0.467 -0.689 1.00 0.00 O ATOM 99 CB GLN A 9 5.892 1.975 -2.276 1.00 0.00 C ATOM 100 CG GLN A 9 5.348 2.182 -3.686 1.00 0.00 C ATOM 101 CD GLN A 9 6.441 2.196 -4.737 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.799 1.156 -5.291 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.978 3.378 -5.017 1.00 0.00 N ATOM 0 H GLN A 9 6.396 1.989 0.182 1.00 0.00 H new ATOM 0 HA GLN A 9 4.038 2.632 -1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.567 2.796 -2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.484 1.060 -2.258 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.637 1.389 -3.917 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.799 3.123 -3.725 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.651 4.214 -4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.718 3.449 -5.716 1.00 0.00 H new ATOM 112 N CYS A 10 2.961 0.449 -1.830 1.00 0.00 N ATOM 113 CA CYS A 10 2.199 -0.793 -1.954 1.00 0.00 C ATOM 114 C CYS A 10 1.823 -1.045 -3.411 1.00 0.00 C ATOM 115 O CYS A 10 1.189 -0.199 -4.049 1.00 0.00 O ATOM 116 CB CYS A 10 0.940 -0.736 -1.085 1.00 0.00 C ATOM 117 SG CYS A 10 -0.020 0.803 -1.266 1.00 0.00 S ATOM 0 H CYS A 10 2.508 1.258 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 10 2.824 -1.616 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.300 -1.582 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.227 -0.852 -0.040 1.00 0.00 H new ATOM 122 N ASP A 11 2.218 -2.211 -3.930 1.00 0.00 N ATOM 123 CA ASP A 11 1.930 -2.576 -5.320 1.00 0.00 C ATOM 124 C ASP A 11 0.769 -3.568 -5.408 1.00 0.00 C ATOM 125 O ASP A 11 0.474 -4.281 -4.444 1.00 0.00 O ATOM 126 CB ASP A 11 3.187 -3.131 -6.026 1.00 0.00 C ATOM 127 CG ASP A 11 3.876 -4.264 -5.276 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.291 -5.364 -5.196 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.998 -4.045 -4.775 1.00 0.00 O ATOM 0 H ASP A 11 2.737 -2.918 -3.409 1.00 0.00 H new ATOM 0 HA ASP A 11 1.629 -1.667 -5.840 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.906 -3.485 -7.018 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.899 -2.318 -6.167 1.00 0.00 H new ATOM 134 N VAL A 12 0.121 -3.599 -6.578 1.00 0.00 N ATOM 135 CA VAL A 12 -1.025 -4.489 -6.831 1.00 0.00 C ATOM 136 C VAL A 12 -0.582 -5.894 -7.292 1.00 0.00 C ATOM 137 O VAL A 12 -1.394 -6.672 -7.808 1.00 0.00 O ATOM 138 CB VAL A 12 -2.016 -3.874 -7.873 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.824 -2.749 -7.243 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.303 -3.368 -9.132 1.00 0.00 C ATOM 0 H VAL A 12 0.372 -3.013 -7.374 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.543 -4.594 -5.878 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.689 -4.675 -8.180 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.508 -2.334 -7.983 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.395 -3.139 -6.400 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.149 -1.968 -6.894 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.036 -2.951 -9.823 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.583 -2.597 -8.857 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.782 -4.196 -9.613 1.00 0.00 H new ATOM 150 N GLU A 13 0.702 -6.215 -7.080 1.00 0.00 N ATOM 151 CA GLU A 13 1.254 -7.510 -7.479 1.00 0.00 C ATOM 152 C GLU A 13 1.343 -8.476 -6.294 1.00 0.00 C ATOM 153 O GLU A 13 0.666 -9.508 -6.289 1.00 0.00 O ATOM 154 CB GLU A 13 2.633 -7.336 -8.133 1.00 0.00 C ATOM 155 CG GLU A 13 2.581 -6.745 -9.535 1.00 0.00 C ATOM 156 CD GLU A 13 3.956 -6.587 -10.152 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.569 -5.513 -9.970 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.422 -7.536 -10.818 1.00 0.00 O ATOM 0 H GLU A 13 1.376 -5.592 -6.634 1.00 0.00 H new ATOM 0 HA GLU A 13 0.572 -7.943 -8.211 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.245 -6.693 -7.501 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.129 -8.306 -8.176 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.972 -7.385 -10.173 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.090 -5.773 -9.497 1.00 0.00 H new ATOM 165 N PHE A 14 2.179 -8.142 -5.289 1.00 0.00 N ATOM 166 CA PHE A 14 2.358 -9.006 -4.112 1.00 0.00 C ATOM 167 C PHE A 14 2.727 -8.212 -2.846 1.00 0.00 C ATOM 168 O PHE A 14 2.952 -8.808 -1.785 1.00 0.00 O ATOM 169 CB PHE A 14 3.444 -10.059 -4.397 1.00 0.00 C ATOM 170 CG PHE A 14 3.219 -11.364 -3.688 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.437 -12.352 -4.263 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.787 -11.599 -2.447 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.225 -13.552 -3.611 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.580 -12.795 -1.790 1.00 0.00 C ATOM 175 CZ PHE A 14 2.799 -13.774 -2.372 1.00 0.00 C ATOM 0 H PHE A 14 2.735 -7.287 -5.272 1.00 0.00 H new ATOM 0 HA PHE A 14 1.401 -9.493 -3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.488 -10.242 -5.471 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.413 -9.658 -4.102 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.988 -12.183 -5.231 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.399 -10.837 -1.988 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.612 -14.315 -4.068 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.028 -12.965 -0.822 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.637 -14.711 -1.861 1.00 0.00 H new ATOM 185 N ASN A 15 2.768 -6.877 -2.945 1.00 0.00 N ATOM 186 CA ASN A 15 3.122 -6.038 -1.797 1.00 0.00 C ATOM 187 C ASN A 15 1.995 -5.035 -1.443 1.00 0.00 C ATOM 188 O ASN A 15 2.138 -3.825 -1.674 1.00 0.00 O ATOM 189 CB ASN A 15 4.452 -5.314 -2.066 1.00 0.00 C ATOM 190 CG ASN A 15 5.185 -4.934 -0.790 1.00 0.00 C ATOM 191 OD1 ASN A 15 5.994 -5.704 -0.273 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.904 -3.742 -0.278 1.00 0.00 N ATOM 0 H ASN A 15 2.562 -6.360 -3.800 1.00 0.00 H new ATOM 0 HA ASN A 15 3.246 -6.686 -0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.093 -5.955 -2.671 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.259 -4.414 -2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.366 -3.433 0.577 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.226 -3.135 -0.740 1.00 0.00 H new ATOM 199 N PRO A 16 0.838 -5.526 -0.902 1.00 0.00 N ATOM 200 CA PRO A 16 -0.283 -4.672 -0.489 1.00 0.00 C ATOM 201 C PRO A 16 -0.190 -4.284 0.996 1.00 0.00 C ATOM 202 O PRO A 16 0.642 -4.832 1.724 1.00 0.00 O ATOM 203 CB PRO A 16 -1.511 -5.568 -0.738 1.00 0.00 C ATOM 204 CG PRO A 16 -0.991 -6.963 -0.974 1.00 0.00 C ATOM 205 CD PRO A 16 0.489 -6.944 -0.691 1.00 0.00 C ATOM 0 HA PRO A 16 -0.311 -3.727 -1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.185 -5.546 0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.078 -5.216 -1.600 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.497 -7.677 -0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.182 -7.276 -2.001 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.712 -7.270 0.325 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.039 -7.602 -1.364 1.00 0.00 H new ATOM 213 N CYS A 17 -1.046 -3.352 1.441 1.00 0.00 N ATOM 214 CA CYS A 17 -1.051 -2.920 2.845 1.00 0.00 C ATOM 215 C CYS A 17 -1.890 -3.883 3.701 1.00 0.00 C ATOM 216 O CYS A 17 -3.124 -3.897 3.612 1.00 0.00 O ATOM 217 CB CYS A 17 -1.586 -1.484 2.982 1.00 0.00 C ATOM 218 SG CYS A 17 -0.879 -0.289 1.797 1.00 0.00 S ATOM 0 H CYS A 17 -1.738 -2.887 0.854 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.022 -2.935 3.203 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.669 -1.501 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.387 -1.132 3.994 1.00 0.00 H new ATOM 223 N CYS A 18 -1.201 -4.700 4.514 1.00 0.00 N ATOM 224 CA CYS A 18 -1.859 -5.678 5.393 1.00 0.00 C ATOM 225 C CYS A 18 -2.409 -5.034 6.685 1.00 0.00 C ATOM 226 O CYS A 18 -3.507 -5.402 7.113 1.00 0.00 O ATOM 227 CB CYS A 18 -0.910 -6.828 5.743 1.00 0.00 C ATOM 228 SG CYS A 18 -0.251 -7.718 4.295 1.00 0.00 S ATOM 0 H CYS A 18 -0.183 -4.701 4.580 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.708 -6.073 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.076 -6.433 6.323 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.436 -7.537 6.383 1.00 0.00 H new ATOM 0 HG CYS A 18 0.541 -8.669 4.694 1.00 0.00 H new ATOM 233 N PRO A 19 -1.679 -4.065 7.342 1.00 0.00 N ATOM 234 CA PRO A 19 -2.168 -3.405 8.573 1.00 0.00 C ATOM 235 C PRO A 19 -3.337 -2.435 8.262 1.00 0.00 C ATOM 236 O PRO A 19 -3.736 -2.349 7.097 1.00 0.00 O ATOM 237 CB PRO A 19 -0.925 -2.655 9.104 1.00 0.00 C ATOM 238 CG PRO A 19 0.228 -3.124 8.283 1.00 0.00 C ATOM 239 CD PRO A 19 -0.350 -3.528 6.965 1.00 0.00 C ATOM 0 HA PRO A 19 -2.571 -4.108 9.302 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.054 -1.576 9.014 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.763 -2.869 10.160 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.968 -2.333 8.160 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.734 -3.962 8.762 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.434 -2.682 6.283 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.264 -4.279 6.467 1.00 0.00 H new ATOM 247 N PRO A 20 -3.935 -1.706 9.272 1.00 0.00 N ATOM 248 CA PRO A 20 -5.066 -0.770 9.020 1.00 0.00 C ATOM 249 C PRO A 20 -4.710 0.450 8.131 1.00 0.00 C ATOM 250 O PRO A 20 -4.906 1.608 8.528 1.00 0.00 O ATOM 251 CB PRO A 20 -5.483 -0.325 10.435 1.00 0.00 C ATOM 252 CG PRO A 20 -4.291 -0.559 11.293 1.00 0.00 C ATOM 253 CD PRO A 20 -3.609 -1.768 10.725 1.00 0.00 C ATOM 0 HA PRO A 20 -5.857 -1.262 8.454 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.774 0.725 10.446 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.340 -0.897 10.790 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.627 0.305 11.283 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.582 -0.726 12.330 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.533 -1.738 10.896 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.979 -2.687 11.180 1.00 0.00 H new ATOM 261 N LEU A 21 -4.203 0.170 6.924 1.00 0.00 N ATOM 262 CA LEU A 21 -3.844 1.207 5.953 1.00 0.00 C ATOM 263 C LEU A 21 -4.375 0.840 4.569 1.00 0.00 C ATOM 264 O LEU A 21 -4.604 -0.338 4.274 1.00 0.00 O ATOM 265 CB LEU A 21 -2.314 1.418 5.878 1.00 0.00 C ATOM 266 CG LEU A 21 -1.586 1.948 7.141 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.335 3.094 7.820 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.312 0.821 8.125 1.00 0.00 C ATOM 0 H LEU A 21 -4.031 -0.780 6.595 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.299 2.139 6.288 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.859 0.465 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.113 2.112 5.062 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.633 2.355 6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.778 3.423 8.697 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.438 3.925 7.122 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.324 2.752 8.125 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.801 1.219 9.001 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.255 0.367 8.430 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.684 0.068 7.650 1.00 0.00 H new ATOM 280 N THR A 22 -4.563 1.859 3.730 1.00 0.00 N ATOM 281 CA THR A 22 -5.069 1.673 2.369 1.00 0.00 C ATOM 282 C THR A 22 -3.986 2.004 1.335 1.00 0.00 C ATOM 283 O THR A 22 -3.026 2.712 1.642 1.00 0.00 O ATOM 284 CB THR A 22 -6.353 2.518 2.117 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.801 2.363 0.764 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.144 4.000 2.418 1.00 0.00 C ATOM 0 H THR A 22 -4.370 2.831 3.972 1.00 0.00 H new ATOM 0 HA THR A 22 -5.339 0.623 2.258 1.00 0.00 H new ATOM 0 HB THR A 22 -7.113 2.143 2.802 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.609 2.899 0.624 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.069 4.544 2.226 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.861 4.123 3.463 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.353 4.393 1.780 1.00 0.00 H new ATOM 294 N CYS A 23 -4.160 1.492 0.116 1.00 0.00 N ATOM 295 CA CYS A 23 -3.201 1.723 -0.962 1.00 0.00 C ATOM 296 C CYS A 23 -3.671 2.855 -1.881 1.00 0.00 C ATOM 297 O CYS A 23 -4.600 2.682 -2.679 1.00 0.00 O ATOM 298 CB CYS A 23 -2.991 0.432 -1.756 1.00 0.00 C ATOM 299 SG CYS A 23 -1.417 0.362 -2.672 1.00 0.00 S ATOM 0 H CYS A 23 -4.958 0.914 -0.149 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.250 2.026 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.037 -0.414 -1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.814 0.315 -2.461 1.00 0.00 H new ATOM 304 N ILE A 24 -3.029 4.022 -1.740 1.00 0.00 N ATOM 305 CA ILE A 24 -3.355 5.200 -2.545 1.00 0.00 C ATOM 306 C ILE A 24 -2.073 5.792 -3.155 1.00 0.00 C ATOM 307 O ILE A 24 -1.114 6.055 -2.423 1.00 0.00 O ATOM 308 CB ILE A 24 -4.095 6.308 -1.728 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.236 5.699 -0.891 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.636 7.398 -2.666 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.805 6.626 0.171 1.00 0.00 C ATOM 0 H ILE A 24 -2.275 4.173 -1.070 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.032 4.864 -3.331 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.378 6.765 -1.045 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.041 5.399 -1.562 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.870 4.794 -0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.148 8.161 -2.080 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.809 7.853 -3.210 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.336 6.954 -3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.602 6.115 0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.016 6.907 0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.205 7.522 -0.304 1.00 0.00 H new ATOM 323 N PRO A 25 -2.036 6.022 -4.503 1.00 0.00 N ATOM 324 CA PRO A 25 -3.160 5.730 -5.431 1.00 0.00 C ATOM 325 C PRO A 25 -3.419 4.223 -5.635 1.00 0.00 C ATOM 326 O PRO A 25 -4.556 3.766 -5.486 1.00 0.00 O ATOM 327 CB PRO A 25 -2.717 6.397 -6.742 1.00 0.00 C ATOM 328 CG PRO A 25 -1.230 6.459 -6.664 1.00 0.00 C ATOM 329 CD PRO A 25 -0.902 6.658 -5.211 1.00 0.00 C ATOM 0 HA PRO A 25 -4.107 6.104 -5.041 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.042 5.820 -7.607 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.148 7.393 -6.843 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.780 5.542 -7.044 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.841 7.279 -7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.047 6.191 -4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.817 7.716 -4.961 1.00 0.00 H new ATOM 337 N GLY A 26 -2.361 3.466 -5.976 1.00 0.00 N ATOM 338 CA GLY A 26 -2.490 2.026 -6.185 1.00 0.00 C ATOM 339 C GLY A 26 -2.953 1.664 -7.587 1.00 0.00 C ATOM 340 O GLY A 26 -3.692 0.690 -7.764 1.00 0.00 O ATOM 0 H GLY A 26 -1.418 3.830 -6.110 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.529 1.550 -5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.197 1.622 -5.460 1.00 0.00 H new ATOM 344 N ASP A 27 -2.519 2.451 -8.581 1.00 0.00 N ATOM 345 CA ASP A 27 -2.897 2.218 -9.982 1.00 0.00 C ATOM 346 C ASP A 27 -1.708 2.464 -10.945 1.00 0.00 C ATOM 347 O ASP A 27 -1.607 3.547 -11.537 1.00 0.00 O ATOM 348 CB ASP A 27 -4.122 3.082 -10.376 1.00 0.00 C ATOM 349 CG ASP A 27 -3.973 4.559 -10.028 1.00 0.00 C ATOM 350 OD1 ASP A 27 -4.360 4.947 -8.907 1.00 0.00 O ATOM 351 OD2 ASP A 27 -3.469 5.321 -10.881 1.00 0.00 O ATOM 0 H ASP A 27 -1.906 3.254 -8.441 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.178 1.169 -10.075 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.292 2.987 -11.448 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.008 2.689 -9.877 1.00 0.00 H new ATOM 356 N PRO A 28 -0.765 1.481 -11.107 1.00 0.00 N ATOM 357 CA PRO A 28 -0.771 0.166 -10.422 1.00 0.00 C ATOM 358 C PRO A 28 -0.183 0.228 -9.008 1.00 0.00 C ATOM 359 O PRO A 28 -0.629 -0.494 -8.112 1.00 0.00 O ATOM 360 CB PRO A 28 0.119 -0.717 -11.319 1.00 0.00 C ATOM 361 CG PRO A 28 0.593 0.152 -12.446 1.00 0.00 C ATOM 362 CD PRO A 28 0.392 1.576 -12.011 1.00 0.00 C ATOM 0 HA PRO A 28 -1.787 -0.207 -10.294 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.963 -1.114 -10.755 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.441 -1.572 -11.699 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.643 -0.040 -12.667 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.032 -0.057 -13.357 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.271 1.971 -11.502 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.191 2.233 -12.857 1.00 0.00 H new ATOM 370 N TYR A 29 0.822 1.099 -8.826 1.00 0.00 N ATOM 371 CA TYR A 29 1.498 1.271 -7.535 1.00 0.00 C ATOM 372 C TYR A 29 0.787 2.308 -6.672 1.00 0.00 C ATOM 373 O TYR A 29 0.110 3.205 -7.189 1.00 0.00 O ATOM 374 CB TYR A 29 2.958 1.693 -7.746 1.00 0.00 C ATOM 375 CG TYR A 29 3.801 0.671 -8.484 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.797 0.608 -9.873 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.597 -0.230 -7.790 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.561 -0.325 -10.547 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.367 -1.165 -8.458 1.00 0.00 C ATOM 380 CZ TYR A 29 5.344 -1.208 -9.836 1.00 0.00 C ATOM 381 OH TYR A 29 6.108 -2.138 -10.504 1.00 0.00 O ATOM 0 H TYR A 29 1.186 1.699 -9.566 1.00 0.00 H new ATOM 0 HA TYR A 29 1.470 0.312 -7.018 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.977 2.631 -8.301 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.412 1.888 -6.774 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.187 1.300 -10.434 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.615 -0.200 -6.711 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.545 -0.362 -11.626 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.983 -1.857 -7.903 1.00 0.00 H new ATOM 0 HH TYR A 29 6.601 -2.683 -9.856 1.00 0.00 H new ATOM 391 N GLY A 30 0.943 2.169 -5.355 1.00 0.00 N ATOM 392 CA GLY A 30 0.319 3.087 -4.424 1.00 0.00 C ATOM 393 C GLY A 30 1.099 3.233 -3.132 1.00 0.00 C ATOM 394 O GLY A 30 2.254 2.803 -3.045 1.00 0.00 O ATOM 0 H GLY A 30 1.495 1.431 -4.918 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.220 4.065 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.689 2.739 -4.197 1.00 0.00 H new ATOM 398 N ILE A 31 0.463 3.848 -2.130 1.00 0.00 N ATOM 399 CA ILE A 31 1.081 4.065 -0.815 1.00 0.00 C ATOM 400 C ILE A 31 0.092 3.659 0.287 1.00 0.00 C ATOM 401 O ILE A 31 -1.122 3.694 0.081 1.00 0.00 O ATOM 402 CB ILE A 31 1.512 5.561 -0.605 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.193 6.178 -1.865 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.414 5.724 0.628 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.493 5.515 -2.323 1.00 0.00 C ATOM 0 H ILE A 31 -0.488 4.208 -2.205 1.00 0.00 H new ATOM 0 HA ILE A 31 1.980 3.451 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 31 0.589 6.116 -0.434 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.482 6.144 -2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.397 7.230 -1.664 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.691 6.772 0.740 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.878 5.393 1.517 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.314 5.122 0.503 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.872 6.030 -3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.232 5.572 -1.524 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.302 4.470 -2.566 1.00 0.00 H new ATOM 417 N CYS A 32 0.624 3.280 1.454 1.00 0.00 N ATOM 418 CA CYS A 32 -0.204 2.874 2.594 1.00 0.00 C ATOM 419 C CYS A 32 -0.610 4.097 3.428 1.00 0.00 C ATOM 420 O CYS A 32 0.173 4.596 4.248 1.00 0.00 O ATOM 421 CB CYS A 32 0.545 1.849 3.458 1.00 0.00 C ATOM 422 SG CYS A 32 0.893 0.258 2.629 1.00 0.00 S ATOM 0 H CYS A 32 1.627 3.246 1.634 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.112 2.406 2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.489 2.288 3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.041 1.654 4.356 1.00 0.00 H new ATOM 427 N TYR A 33 -1.835 4.589 3.190 1.00 0.00 N ATOM 428 CA TYR A 33 -2.354 5.756 3.902 1.00 0.00 C ATOM 429 C TYR A 33 -3.389 5.351 4.948 1.00 0.00 C ATOM 430 O TYR A 33 -4.029 4.304 4.826 1.00 0.00 O ATOM 431 CB TYR A 33 -2.972 6.741 2.905 1.00 0.00 C ATOM 432 CG TYR A 33 -1.979 7.710 2.290 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.553 8.836 2.989 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.475 7.507 1.009 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.656 9.726 2.432 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.576 8.395 0.447 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.171 9.502 1.161 1.00 0.00 C ATOM 438 OH TYR A 33 0.722 10.386 0.603 1.00 0.00 O ATOM 0 H TYR A 33 -2.482 4.193 2.508 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.523 6.236 4.419 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.455 6.177 2.106 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.752 7.310 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.931 9.017 3.985 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.791 6.642 0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.336 10.594 2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.193 8.222 -0.548 1.00 0.00 H new ATOM 0 HH TYR A 33 0.965 10.081 -0.296 1.00 0.00 H new ATOM 448 N ILE A 34 -3.546 6.195 5.976 1.00 0.00 N ATOM 449 CA ILE A 34 -4.502 5.943 7.058 1.00 0.00 C ATOM 450 C ILE A 34 -5.866 6.590 6.744 1.00 0.00 C ATOM 451 O ILE A 34 -5.931 7.755 6.338 1.00 0.00 O ATOM 452 CB ILE A 34 -3.932 6.420 8.440 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.792 5.884 9.604 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.797 7.950 8.512 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.019 5.634 10.887 1.00 0.00 C ATOM 0 H ILE A 34 -3.019 7.062 6.080 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.659 4.867 7.131 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.928 6.006 8.536 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.591 6.596 9.808 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.266 4.954 9.292 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.399 8.235 9.486 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.120 8.293 7.729 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.776 8.409 8.372 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.697 5.259 11.653 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.237 4.898 10.703 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.567 6.566 11.227 1.00 0.00 H new ATOM 467 N ILE A 35 -6.936 5.813 6.933 1.00 0.00 N ATOM 468 CA ILE A 35 -8.301 6.283 6.675 1.00 0.00 C ATOM 469 C ILE A 35 -9.216 6.015 7.873 1.00 0.00 C ATOM 470 O ILE A 35 -9.356 4.836 8.262 1.00 0.00 O ATOM 471 CB ILE A 35 -8.916 5.661 5.383 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.664 4.143 5.278 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.368 6.365 4.150 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.848 3.300 5.699 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.783 6.990 8.410 1.00 0.00 O ATOM 0 H ILE A 35 -6.883 4.850 7.266 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.228 7.359 6.518 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.995 5.806 5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.402 3.897 4.249 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.805 3.882 5.897 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.804 5.923 3.254 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.623 7.424 4.192 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.284 6.253 4.119 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.597 2.244 5.598 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.098 3.516 6.738 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.703 3.531 5.064 1.00 0.00 H new