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= -0.0603 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 2.940 4.776 5.259 1.00 0.00 N ATOM 74 CA GLY A 7 3.846 5.685 4.563 1.00 0.00 C ATOM 75 C GLY A 7 4.864 4.957 3.699 1.00 0.00 C ATOM 76 O GLY A 7 5.996 5.425 3.542 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.264 6.362 3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.371 6.299 5.295 1.00 0.00 H new ATOM 80 N GLU A 8 4.454 3.812 3.141 1.00 0.00 N ATOM 81 CA GLU A 8 5.319 3.001 2.285 1.00 0.00 C ATOM 82 C GLU A 8 4.617 2.689 0.959 1.00 0.00 C ATOM 83 O GLU A 8 3.399 2.854 0.840 1.00 0.00 O ATOM 84 CB GLU A 8 5.706 1.704 3.011 1.00 0.00 C ATOM 85 CG GLU A 8 7.085 1.177 2.640 1.00 0.00 C ATOM 86 CD GLU A 8 7.439 -0.100 3.376 1.00 0.00 C ATOM 87 OE1 GLU A 8 7.946 -0.010 4.514 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.208 -1.192 2.815 1.00 0.00 O ATOM 0 H GLU A 8 3.519 3.426 3.271 1.00 0.00 H new ATOM 0 HA GLU A 8 6.227 3.563 2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.671 1.877 4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.963 0.938 2.787 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.123 0.995 1.566 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.833 1.939 2.861 1.00 0.00 H new ATOM 95 N GLN A 9 5.396 2.227 -0.031 1.00 0.00 N ATOM 96 CA GLN A 9 4.867 1.895 -1.358 1.00 0.00 C ATOM 97 C GLN A 9 4.217 0.506 -1.373 1.00 0.00 C ATOM 98 O GLN A 9 4.816 -0.476 -0.923 1.00 0.00 O ATOM 99 CB GLN A 9 5.989 1.967 -2.404 1.00 0.00 C ATOM 100 CG GLN A 9 5.495 2.084 -3.843 1.00 0.00 C ATOM 101 CD GLN A 9 6.626 2.074 -4.851 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.161 3.122 -5.213 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.998 0.885 -5.311 1.00 0.00 N ATOM 0 H GLN A 9 6.400 2.075 0.066 1.00 0.00 H new ATOM 0 HA GLN A 9 4.096 2.625 -1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.626 2.823 -2.179 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.610 1.076 -2.316 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.815 1.260 -4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.924 3.006 -3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.527 0.041 -4.984 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.755 0.815 -5.991 1.00 0.00 H new ATOM 112 N CYS A 10 2.990 0.453 -1.898 1.00 0.00 N ATOM 113 CA CYS A 10 2.236 -0.793 -2.005 1.00 0.00 C ATOM 114 C CYS A 10 1.840 -1.054 -3.455 1.00 0.00 C ATOM 115 O CYS A 10 1.191 -0.216 -4.086 1.00 0.00 O ATOM 116 CB CYS A 10 0.989 -0.741 -1.116 1.00 0.00 C ATOM 117 SG CYS A 10 0.029 0.802 -1.268 1.00 0.00 S ATOM 0 H CYS A 10 2.496 1.269 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 10 2.872 -1.611 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.344 -1.584 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.292 -0.867 -0.076 1.00 0.00 H new ATOM 122 N ASP A 11 2.236 -2.219 -3.974 1.00 0.00 N ATOM 123 CA ASP A 11 1.934 -2.590 -5.360 1.00 0.00 C ATOM 124 C ASP A 11 0.767 -3.577 -5.433 1.00 0.00 C ATOM 125 O ASP A 11 0.475 -4.283 -4.463 1.00 0.00 O ATOM 126 CB ASP A 11 3.183 -3.154 -6.075 1.00 0.00 C ATOM 127 CG ASP A 11 3.866 -4.293 -5.330 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.269 -5.385 -5.239 1.00 0.00 O ATOM 129 OD2 ASP A 11 5.001 -4.089 -4.850 1.00 0.00 O ATOM 0 H ASP A 11 2.766 -2.921 -3.457 1.00 0.00 H new ATOM 0 HA ASP A 11 1.632 -1.682 -5.882 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.894 -3.504 -7.066 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.901 -2.347 -6.219 1.00 0.00 H new ATOM 134 N VAL A 12 0.111 -3.611 -6.600 1.00 0.00 N ATOM 135 CA VAL A 12 -1.041 -4.495 -6.841 1.00 0.00 C ATOM 136 C VAL A 12 -0.607 -5.906 -7.298 1.00 0.00 C ATOM 137 O VAL A 12 -1.425 -6.680 -7.809 1.00 0.00 O ATOM 138 CB VAL A 12 -2.035 -3.879 -7.880 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.831 -2.746 -7.251 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.324 -3.385 -9.146 1.00 0.00 C ATOM 0 H VAL A 12 0.361 -3.031 -7.401 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.555 -4.593 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.716 -4.676 -8.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.517 -2.330 -7.989 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.399 -3.128 -6.402 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.149 -1.967 -6.910 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.057 -2.966 -9.835 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.597 -2.618 -8.879 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.811 -4.219 -9.624 1.00 0.00 H new ATOM 150 N GLU A 13 0.676 -6.233 -7.089 1.00 0.00 N ATOM 151 CA GLU A 13 1.219 -7.534 -7.483 1.00 0.00 C ATOM 152 C GLU A 13 1.317 -8.492 -6.293 1.00 0.00 C ATOM 153 O GLU A 13 0.633 -9.519 -6.273 1.00 0.00 O ATOM 154 CB GLU A 13 2.592 -7.369 -8.153 1.00 0.00 C ATOM 155 CG GLU A 13 2.527 -6.788 -9.559 1.00 0.00 C ATOM 156 CD GLU A 13 3.897 -6.638 -10.191 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.352 -7.594 -10.854 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.513 -5.565 -10.024 1.00 0.00 O ATOM 0 H GLU A 13 1.355 -5.612 -6.649 1.00 0.00 H new ATOM 0 HA GLU A 13 0.527 -7.971 -8.203 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.213 -6.723 -7.532 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.084 -8.341 -8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.910 -7.432 -10.186 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.038 -5.814 -9.524 1.00 0.00 H new ATOM 165 N PHE A 14 2.167 -8.157 -5.301 1.00 0.00 N ATOM 166 CA PHE A 14 2.356 -9.014 -4.120 1.00 0.00 C ATOM 167 C PHE A 14 2.740 -8.214 -2.863 1.00 0.00 C ATOM 168 O PHE A 14 2.976 -8.805 -1.802 1.00 0.00 O ATOM 169 CB PHE A 14 3.434 -10.073 -4.411 1.00 0.00 C ATOM 170 CG PHE A 14 3.211 -11.373 -3.692 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.420 -12.361 -4.253 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.790 -11.602 -2.455 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.209 -13.557 -3.592 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.584 -12.795 -1.789 1.00 0.00 C ATOM 175 CZ PHE A 14 2.793 -13.774 -2.358 1.00 0.00 C ATOM 0 H PHE A 14 2.728 -7.305 -5.296 1.00 0.00 H new ATOM 0 HA PHE A 14 1.400 -9.496 -3.917 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.465 -10.262 -5.484 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.408 -9.674 -4.129 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.963 -12.196 -5.217 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.409 -10.840 -2.006 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.589 -14.320 -4.039 1.00 0.00 H new ATOM 0 HE2 PHE A 14 4.041 -12.962 -0.825 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.631 -14.708 -1.840 1.00 0.00 H new ATOM 185 N ASN A 15 2.785 -6.879 -2.969 1.00 0.00 N ATOM 186 CA ASN A 15 3.153 -6.035 -1.830 1.00 0.00 C ATOM 187 C ASN A 15 2.031 -5.027 -1.470 1.00 0.00 C ATOM 188 O ASN A 15 2.174 -3.819 -1.709 1.00 0.00 O ATOM 189 CB ASN A 15 4.481 -5.315 -2.117 1.00 0.00 C ATOM 190 CG ASN A 15 5.228 -4.928 -0.852 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.040 -5.697 -0.338 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.954 -3.732 -0.345 1.00 0.00 N ATOM 0 H ASN A 15 2.573 -6.366 -3.825 1.00 0.00 H new ATOM 0 HA ASN A 15 3.285 -6.679 -0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.115 -5.961 -2.724 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.283 -4.419 -2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.424 -3.418 0.504 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.273 -3.127 -0.805 1.00 0.00 H new ATOM 199 N PRO A 16 0.878 -5.514 -0.915 1.00 0.00 N ATOM 200 CA PRO A 16 -0.237 -4.655 -0.496 1.00 0.00 C ATOM 201 C PRO A 16 -0.137 -4.271 0.990 1.00 0.00 C ATOM 202 O PRO A 16 0.700 -4.819 1.713 1.00 0.00 O ATOM 203 CB PRO A 16 -1.468 -5.548 -0.742 1.00 0.00 C ATOM 204 CG PRO A 16 -0.955 -6.948 -0.966 1.00 0.00 C ATOM 205 CD PRO A 16 0.528 -6.930 -0.695 1.00 0.00 C ATOM 0 HA PRO A 16 -0.263 -3.708 -1.035 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.145 -5.517 0.112 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.031 -5.200 -1.608 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.458 -7.652 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.155 -7.272 -1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.758 -7.251 0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.071 -7.591 -1.370 1.00 0.00 H new ATOM 213 N CYS A 17 -0.992 -3.340 1.441 1.00 0.00 N ATOM 214 CA CYS A 17 -0.994 -2.914 2.846 1.00 0.00 C ATOM 215 C CYS A 17 -1.863 -3.859 3.690 1.00 0.00 C ATOM 216 O CYS A 17 -3.097 -3.831 3.602 1.00 0.00 O ATOM 217 CB CYS A 17 -1.494 -1.465 2.987 1.00 0.00 C ATOM 218 SG CYS A 17 -0.781 -0.290 1.785 1.00 0.00 S ATOM 0 H CYS A 17 -1.685 -2.872 0.857 1.00 0.00 H new ATOM 0 HA CYS A 17 0.032 -2.956 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.579 -1.458 2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.269 -1.114 3.994 1.00 0.00 H new ATOM 223 N CYS A 18 -1.202 -4.710 4.492 1.00 0.00 N ATOM 224 CA CYS A 18 -1.895 -5.677 5.357 1.00 0.00 C ATOM 225 C CYS A 18 -2.441 -5.026 6.648 1.00 0.00 C ATOM 226 O CYS A 18 -3.556 -5.362 7.057 1.00 0.00 O ATOM 227 CB CYS A 18 -0.979 -6.853 5.711 1.00 0.00 C ATOM 228 SG CYS A 18 -0.284 -7.717 4.262 1.00 0.00 S ATOM 0 H CYS A 18 -0.185 -4.747 4.559 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.747 -6.047 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.160 -6.488 6.331 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.540 -7.568 6.313 1.00 0.00 H new ATOM 0 HG CYS A 18 0.477 -8.692 4.662 1.00 0.00 H new ATOM 233 N PRO A 19 -1.688 -4.086 7.324 1.00 0.00 N ATOM 234 CA PRO A 19 -2.175 -3.419 8.555 1.00 0.00 C ATOM 235 C PRO A 19 -3.348 -2.451 8.250 1.00 0.00 C ATOM 236 O PRO A 19 -3.769 -2.380 7.091 1.00 0.00 O ATOM 237 CB PRO A 19 -0.931 -2.661 9.072 1.00 0.00 C ATOM 238 CG PRO A 19 0.224 -3.197 8.301 1.00 0.00 C ATOM 239 CD PRO A 19 -0.332 -3.598 6.974 1.00 0.00 C ATOM 0 HA PRO A 19 -2.574 -4.121 9.287 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.037 -1.587 8.920 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.794 -2.820 10.142 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.004 -2.444 8.188 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.675 -4.048 8.811 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.370 -2.758 6.280 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.269 -4.375 6.501 1.00 0.00 H new ATOM 247 N PRO A 20 -3.923 -1.707 9.261 1.00 0.00 N ATOM 248 CA PRO A 20 -5.054 -0.769 9.026 1.00 0.00 C ATOM 249 C PRO A 20 -4.706 0.448 8.135 1.00 0.00 C ATOM 250 O PRO A 20 -4.919 1.605 8.522 1.00 0.00 O ATOM 251 CB PRO A 20 -5.448 -0.315 10.446 1.00 0.00 C ATOM 252 CG PRO A 20 -4.835 -1.309 11.368 1.00 0.00 C ATOM 253 CD PRO A 20 -3.568 -1.742 10.702 1.00 0.00 C ATOM 0 HA PRO A 20 -5.854 -1.263 8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.080 0.690 10.652 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.531 -0.288 10.563 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.634 -0.867 12.344 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.502 -2.156 11.532 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.741 -1.070 10.931 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.265 -2.740 11.019 1.00 0.00 H new ATOM 261 N LEU A 21 -4.186 0.168 6.932 1.00 0.00 N ATOM 262 CA LEU A 21 -3.831 1.206 5.960 1.00 0.00 C ATOM 263 C LEU A 21 -4.353 0.832 4.575 1.00 0.00 C ATOM 264 O LEU A 21 -4.572 -0.347 4.280 1.00 0.00 O ATOM 265 CB LEU A 21 -2.303 1.430 5.894 1.00 0.00 C ATOM 266 CG LEU A 21 -1.590 1.976 7.159 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.355 3.117 7.827 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.313 0.857 8.150 1.00 0.00 C ATOM 0 H LEU A 21 -4.001 -0.781 6.608 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.296 2.135 6.290 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.838 0.480 5.633 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.102 2.119 5.074 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.640 2.392 6.825 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.807 3.457 8.706 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.463 3.943 7.124 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.342 2.766 8.128 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.813 1.265 9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.254 0.395 8.450 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.674 0.108 7.683 1.00 0.00 H new ATOM 280 N THR A 22 -4.543 1.849 3.733 1.00 0.00 N ATOM 281 CA THR A 22 -5.043 1.659 2.372 1.00 0.00 C ATOM 282 C THR A 22 -3.959 1.996 1.341 1.00 0.00 C ATOM 283 O THR A 22 -3.001 2.706 1.651 1.00 0.00 O ATOM 284 CB THR A 22 -6.331 2.499 2.114 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.771 2.343 0.758 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.130 3.982 2.418 1.00 0.00 C ATOM 0 H THR A 22 -4.356 2.822 3.974 1.00 0.00 H new ATOM 0 HA THR A 22 -5.307 0.607 2.262 1.00 0.00 H new ATOM 0 HB THR A 22 -7.093 2.120 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.581 2.875 0.614 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.056 4.522 2.222 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.853 4.104 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.337 4.379 1.784 1.00 0.00 H new ATOM 294 N CYS A 23 -4.127 1.485 0.121 1.00 0.00 N ATOM 295 CA CYS A 23 -3.167 1.722 -0.954 1.00 0.00 C ATOM 296 C CYS A 23 -3.644 2.850 -1.876 1.00 0.00 C ATOM 297 O CYS A 23 -4.568 2.667 -2.678 1.00 0.00 O ATOM 298 CB CYS A 23 -2.944 0.431 -1.746 1.00 0.00 C ATOM 299 SG CYS A 23 -1.376 0.382 -2.674 1.00 0.00 S ATOM 0 H CYS A 23 -4.921 0.903 -0.146 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.220 2.033 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.972 -0.413 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.770 0.300 -2.445 1.00 0.00 H new ATOM 304 N ILE A 24 -3.014 4.021 -1.732 1.00 0.00 N ATOM 305 CA ILE A 24 -3.347 5.196 -2.539 1.00 0.00 C ATOM 306 C ILE A 24 -2.069 5.791 -3.153 1.00 0.00 C ATOM 307 O ILE A 24 -1.108 6.056 -2.424 1.00 0.00 O ATOM 308 CB ILE A 24 -4.091 6.301 -1.724 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.227 5.689 -0.884 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.639 7.387 -2.662 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.802 6.615 0.176 1.00 0.00 C ATOM 0 H ILE A 24 -2.265 4.179 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.024 4.857 -3.323 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.375 6.762 -1.044 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.031 5.382 -1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.855 4.787 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.154 8.148 -2.076 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.815 7.846 -3.208 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.338 6.939 -3.369 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.595 6.100 0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -5.015 6.903 0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.208 7.507 -0.301 1.00 0.00 H new ATOM 323 N PRO A 25 -2.038 6.021 -4.501 1.00 0.00 N ATOM 324 CA PRO A 25 -3.164 5.726 -5.424 1.00 0.00 C ATOM 325 C PRO A 25 -3.422 4.218 -5.624 1.00 0.00 C ATOM 326 O PRO A 25 -4.559 3.761 -5.477 1.00 0.00 O ATOM 327 CB PRO A 25 -2.727 6.391 -6.739 1.00 0.00 C ATOM 328 CG PRO A 25 -1.240 6.459 -6.665 1.00 0.00 C ATOM 329 CD PRO A 25 -0.909 6.661 -5.212 1.00 0.00 C ATOM 0 HA PRO A 25 -4.109 6.100 -5.031 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.052 5.810 -7.602 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.162 7.385 -6.842 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.788 5.543 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.856 7.280 -7.271 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.043 6.198 -4.950 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.828 7.719 -4.963 1.00 0.00 H new ATOM 337 N GLY A 26 -2.363 3.461 -5.959 1.00 0.00 N ATOM 338 CA GLY A 26 -2.490 2.020 -6.163 1.00 0.00 C ATOM 339 C GLY A 26 -2.955 1.650 -7.562 1.00 0.00 C ATOM 340 O GLY A 26 -3.680 0.666 -7.734 1.00 0.00 O ATOM 0 H GLY A 26 -1.420 3.825 -6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.527 1.546 -5.970 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.194 1.618 -5.435 1.00 0.00 H new ATOM 344 N ASP A 27 -2.535 2.442 -8.559 1.00 0.00 N ATOM 345 CA ASP A 27 -2.917 2.201 -9.956 1.00 0.00 C ATOM 346 C ASP A 27 -1.737 2.465 -10.919 1.00 0.00 C ATOM 347 O ASP A 27 -1.646 3.554 -11.501 1.00 0.00 O ATOM 348 CB ASP A 27 -4.129 3.068 -10.343 1.00 0.00 C ATOM 349 CG ASP A 27 -5.406 2.634 -9.647 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.683 3.145 -8.541 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.127 1.783 -10.207 1.00 0.00 O ATOM 0 H ASP A 27 -1.932 3.253 -8.423 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.193 1.151 -10.046 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.920 4.109 -10.094 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.274 3.021 -11.422 1.00 0.00 H new ATOM 356 N PRO A 28 -0.788 1.488 -11.093 1.00 0.00 N ATOM 357 CA PRO A 28 -0.785 0.169 -10.420 1.00 0.00 C ATOM 358 C PRO A 28 -0.189 0.225 -9.008 1.00 0.00 C ATOM 359 O PRO A 28 -0.624 -0.510 -8.115 1.00 0.00 O ATOM 360 CB PRO A 28 0.103 -0.702 -11.328 1.00 0.00 C ATOM 361 CG PRO A 28 0.569 0.178 -12.450 1.00 0.00 C ATOM 362 CD PRO A 28 0.364 1.598 -12.002 1.00 0.00 C ATOM 0 HA PRO A 28 -1.798 -0.211 -10.290 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.951 -1.101 -10.772 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.456 -1.555 -11.712 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.619 -0.008 -12.677 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.005 -0.025 -13.360 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.244 1.993 -11.494 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.155 2.261 -12.841 1.00 0.00 H new ATOM 370 N TYR A 29 0.808 1.103 -8.825 1.00 0.00 N ATOM 371 CA TYR A 29 1.489 1.272 -7.536 1.00 0.00 C ATOM 372 C TYR A 29 0.782 2.310 -6.670 1.00 0.00 C ATOM 373 O TYR A 29 0.101 3.205 -7.184 1.00 0.00 O ATOM 374 CB TYR A 29 2.949 1.691 -7.753 1.00 0.00 C ATOM 375 CG TYR A 29 3.785 0.668 -8.497 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.780 0.613 -9.886 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.578 -0.241 -7.808 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.538 -0.319 -10.566 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.340 -1.176 -8.481 1.00 0.00 C ATOM 380 CZ TYR A 29 5.317 -1.211 -9.860 1.00 0.00 C ATOM 381 OH TYR A 29 6.076 -2.141 -10.534 1.00 0.00 O ATOM 0 H TYR A 29 1.162 1.712 -9.563 1.00 0.00 H new ATOM 0 HA TYR A 29 1.461 0.313 -7.019 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.967 2.630 -8.306 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.408 1.883 -6.783 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.173 1.311 -10.443 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.599 -0.216 -6.728 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.521 -0.349 -11.645 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.951 -1.876 -7.930 1.00 0.00 H new ATOM 0 HH TYR A 29 6.567 -2.692 -9.889 1.00 0.00 H new ATOM 391 N GLY A 30 0.946 2.175 -5.353 1.00 0.00 N ATOM 392 CA GLY A 30 0.325 3.096 -4.421 1.00 0.00 C ATOM 393 C GLY A 30 1.111 3.247 -3.132 1.00 0.00 C ATOM 394 O GLY A 30 2.270 2.828 -3.053 1.00 0.00 O ATOM 0 H GLY A 30 1.502 1.439 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.223 4.072 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.681 2.747 -4.189 1.00 0.00 H new ATOM 398 N ILE A 31 0.474 3.855 -2.127 1.00 0.00 N ATOM 399 CA ILE A 31 1.094 4.077 -0.813 1.00 0.00 C ATOM 400 C ILE A 31 0.110 3.665 0.292 1.00 0.00 C ATOM 401 O ILE A 31 -1.105 3.687 0.086 1.00 0.00 O ATOM 402 CB ILE A 31 1.514 5.577 -0.605 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.181 6.200 -1.870 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.422 5.748 0.622 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.485 5.551 -2.336 1.00 0.00 C ATOM 0 H ILE A 31 -0.481 4.206 -2.198 1.00 0.00 H new ATOM 0 HA ILE A 31 1.997 3.469 -0.765 1.00 0.00 H new ATOM 0 HB ILE A 31 0.588 6.124 -0.427 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.465 6.157 -2.691 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.375 7.254 -1.671 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.691 6.799 0.732 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.894 5.413 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.326 5.154 0.491 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.853 6.069 -3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.228 5.617 -1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.304 4.504 -2.577 1.00 0.00 H new ATOM 417 N CYS A 32 0.645 3.298 1.463 1.00 0.00 N ATOM 418 CA CYS A 32 -0.180 2.891 2.605 1.00 0.00 C ATOM 419 C CYS A 32 -0.592 4.115 3.435 1.00 0.00 C ATOM 420 O CYS A 32 0.191 4.622 4.250 1.00 0.00 O ATOM 421 CB CYS A 32 0.573 1.873 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.970 0.299 2.634 1.00 0.00 S ATOM 0 H CYS A 32 1.649 3.275 1.644 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.085 2.416 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.501 2.328 3.820 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.026 1.656 4.357 1.00 0.00 H new ATOM 427 N TYR A 33 -1.822 4.597 3.199 1.00 0.00 N ATOM 428 CA TYR A 33 -2.349 5.763 3.906 1.00 0.00 C ATOM 429 C TYR A 33 -3.384 5.354 4.952 1.00 0.00 C ATOM 430 O TYR A 33 -4.005 4.295 4.839 1.00 0.00 O ATOM 431 CB TYR A 33 -2.971 6.742 2.906 1.00 0.00 C ATOM 432 CG TYR A 33 -1.984 7.716 2.289 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.565 8.845 2.985 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.477 7.512 1.008 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.674 9.740 2.426 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.585 8.404 0.444 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.187 9.515 1.156 1.00 0.00 C ATOM 438 OH TYR A 33 0.701 10.405 0.596 1.00 0.00 O ATOM 0 H TYR A 33 -2.468 4.192 2.521 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.522 6.250 4.422 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.449 6.174 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.755 7.308 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.943 9.025 3.980 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.786 6.643 0.446 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.360 10.612 2.981 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.201 8.231 -0.551 1.00 0.00 H new ATOM 0 HH TYR A 33 0.947 10.100 -0.302 1.00 0.00 H new ATOM 448 N ILE A 34 -3.562 6.209 5.968 1.00 0.00 N ATOM 449 CA ILE A 34 -4.521 5.955 7.046 1.00 0.00 C ATOM 450 C ILE A 34 -5.887 6.593 6.723 1.00 0.00 C ATOM 451 O ILE A 34 -5.957 7.753 6.307 1.00 0.00 O ATOM 452 CB ILE A 34 -3.961 6.442 8.429 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.823 5.905 9.591 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.838 7.974 8.496 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.054 5.665 10.879 1.00 0.00 C ATOM 0 H ILE A 34 -3.050 7.086 6.064 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.672 4.878 7.123 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.955 6.035 8.531 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.628 6.613 9.788 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.290 4.970 9.280 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.447 8.265 9.471 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.160 8.319 7.715 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.820 8.425 8.350 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.733 5.289 11.644 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.266 4.933 10.701 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.610 6.601 11.217 1.00 0.00 H new ATOM 467 N ILE A 35 -6.954 5.811 6.915 1.00 0.00 N ATOM 468 CA ILE A 35 -8.321 6.273 6.651 1.00 0.00 C ATOM 469 C ILE A 35 -9.239 6.007 7.846 1.00 0.00 C ATOM 470 O ILE A 35 -9.375 4.831 8.241 1.00 0.00 O ATOM 471 CB ILE A 35 -8.927 5.640 5.359 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.666 4.123 5.266 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.378 6.339 4.125 1.00 0.00 C ATOM 474 CD1 ILE A 35 -9.848 3.275 5.686 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.813 6.982 8.376 1.00 0.00 O ATOM 0 H ILE A 35 -6.897 4.851 7.254 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.253 7.349 6.491 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.007 5.779 5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.396 3.872 4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.809 3.872 5.891 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.808 5.889 3.230 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.639 7.397 4.160 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.293 6.233 4.099 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.590 2.220 5.594 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.105 3.497 6.722 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.701 3.497 5.045 1.00 0.00 H new