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= -3.68! USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0552 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 2.835 4.648 5.362 1.00 0.00 N ATOM 74 CA GLY A 7 3.746 5.578 4.701 1.00 0.00 C ATOM 75 C GLY A 7 4.778 4.882 3.827 1.00 0.00 C ATOM 76 O GLY A 7 5.908 5.360 3.700 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.168 6.270 4.089 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.260 6.173 5.456 1.00 0.00 H new ATOM 80 N GLU A 8 4.382 3.753 3.226 1.00 0.00 N ATOM 81 CA GLU A 8 5.264 2.978 2.354 1.00 0.00 C ATOM 82 C GLU A 8 4.559 2.656 1.031 1.00 0.00 C ATOM 83 O GLU A 8 3.339 2.814 0.915 1.00 0.00 O ATOM 84 CB GLU A 8 5.702 1.688 3.063 1.00 0.00 C ATOM 85 CG GLU A 8 7.097 1.215 2.675 1.00 0.00 C ATOM 86 CD GLU A 8 7.504 -0.055 3.399 1.00 0.00 C ATOM 87 OE1 GLU A 8 8.033 0.049 4.525 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.295 -1.150 2.838 1.00 0.00 O ATOM 0 H GLU A 8 3.448 3.356 3.331 1.00 0.00 H new ATOM 0 HA GLU A 8 6.151 3.571 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.670 1.848 4.141 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.985 0.899 2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.132 1.043 1.599 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.818 2.002 2.896 1.00 0.00 H new ATOM 95 N GLN A 9 5.337 2.193 0.040 1.00 0.00 N ATOM 96 CA GLN A 9 4.805 1.855 -1.285 1.00 0.00 C ATOM 97 C GLN A 9 4.144 0.471 -1.297 1.00 0.00 C ATOM 98 O GLN A 9 4.724 -0.510 -0.822 1.00 0.00 O ATOM 99 CB GLN A 9 5.929 1.914 -2.331 1.00 0.00 C ATOM 100 CG GLN A 9 5.437 2.041 -3.769 1.00 0.00 C ATOM 101 CD GLN A 9 6.570 2.023 -4.776 1.00 0.00 C ATOM 102 OE1 GLN A 9 7.113 3.067 -5.136 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.933 0.831 -5.236 1.00 0.00 N ATOM 0 H GLN A 9 6.342 2.044 0.135 1.00 0.00 H new ATOM 0 HA GLN A 9 4.038 2.588 -1.533 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.577 2.760 -2.104 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.538 1.014 -2.245 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.749 1.224 -3.987 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.875 2.969 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.455 -0.009 -4.910 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.690 0.755 -5.915 1.00 0.00 H new ATOM 112 N CYS A 10 2.928 0.424 -1.845 1.00 0.00 N ATOM 113 CA CYS A 10 2.160 -0.815 -1.956 1.00 0.00 C ATOM 114 C CYS A 10 1.778 -1.070 -3.412 1.00 0.00 C ATOM 115 O CYS A 10 1.141 -0.225 -4.047 1.00 0.00 O ATOM 116 CB CYS A 10 0.903 -0.747 -1.083 1.00 0.00 C ATOM 117 SG CYS A 10 -0.035 0.808 -1.249 1.00 0.00 S ATOM 0 H CYS A 10 2.450 1.242 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 10 2.781 -1.640 -1.606 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.250 -1.582 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.191 -0.876 -0.040 1.00 0.00 H new ATOM 122 N ASP A 11 2.170 -2.237 -3.931 1.00 0.00 N ATOM 123 CA ASP A 11 1.878 -2.598 -5.322 1.00 0.00 C ATOM 124 C ASP A 11 0.713 -3.587 -5.412 1.00 0.00 C ATOM 125 O ASP A 11 0.423 -4.310 -4.454 1.00 0.00 O ATOM 126 CB ASP A 11 3.131 -3.151 -6.035 1.00 0.00 C ATOM 127 CG ASP A 11 3.818 -4.291 -5.296 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.227 -5.387 -5.214 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.947 -4.082 -4.806 1.00 0.00 O ATOM 0 H ASP A 11 2.688 -2.946 -3.412 1.00 0.00 H new ATOM 0 HA ASP A 11 1.578 -1.686 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.847 -3.496 -7.029 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.845 -2.339 -6.172 1.00 0.00 H new ATOM 134 N VAL A 12 0.058 -3.602 -6.579 1.00 0.00 N ATOM 135 CA VAL A 12 -1.092 -4.485 -6.838 1.00 0.00 C ATOM 136 C VAL A 12 -0.654 -5.886 -7.315 1.00 0.00 C ATOM 137 O VAL A 12 -1.473 -6.658 -7.832 1.00 0.00 O ATOM 138 CB VAL A 12 -2.082 -3.855 -7.871 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.878 -2.727 -7.231 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.368 -3.345 -9.129 1.00 0.00 C ATOM 0 H VAL A 12 0.307 -3.006 -7.369 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.609 -4.599 -5.885 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.763 -4.648 -8.180 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.561 -2.301 -7.966 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.449 -3.117 -6.388 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.195 -1.953 -6.880 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.100 -2.917 -9.814 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.641 -2.582 -8.851 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.855 -4.173 -9.617 1.00 0.00 H new ATOM 150 N GLU A 13 0.631 -6.212 -7.117 1.00 0.00 N ATOM 151 CA GLU A 13 1.177 -7.504 -7.532 1.00 0.00 C ATOM 152 C GLU A 13 1.260 -8.489 -6.361 1.00 0.00 C ATOM 153 O GLU A 13 0.568 -9.511 -6.368 1.00 0.00 O ATOM 154 CB GLU A 13 2.557 -7.327 -8.183 1.00 0.00 C ATOM 155 CG GLU A 13 2.508 -6.719 -9.577 1.00 0.00 C ATOM 156 CD GLU A 13 3.885 -6.558 -10.191 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.501 -5.490 -9.995 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.346 -7.501 -10.869 1.00 0.00 O ATOM 0 H GLU A 13 1.310 -5.595 -6.671 1.00 0.00 H new ATOM 0 HA GLU A 13 0.493 -7.924 -8.269 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.171 -6.694 -7.543 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.049 -8.298 -8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.897 -7.350 -10.223 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.020 -5.746 -9.528 1.00 0.00 H new ATOM 165 N PHE A 14 2.106 -8.182 -5.356 1.00 0.00 N ATOM 166 CA PHE A 14 2.283 -9.065 -4.194 1.00 0.00 C ATOM 167 C PHE A 14 2.672 -8.297 -2.918 1.00 0.00 C ATOM 168 O PHE A 14 2.869 -8.912 -1.863 1.00 0.00 O ATOM 169 CB PHE A 14 3.352 -10.128 -4.504 1.00 0.00 C ATOM 170 CG PHE A 14 3.115 -11.443 -3.816 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.323 -12.413 -4.406 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.683 -11.704 -2.580 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.100 -13.623 -3.776 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.466 -12.912 -1.944 1.00 0.00 C ATOM 175 CZ PHE A 14 2.674 -13.872 -2.542 1.00 0.00 C ATOM 0 H PHE A 14 2.672 -7.334 -5.329 1.00 0.00 H new ATOM 0 HA PHE A 14 1.321 -9.541 -4.004 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.386 -10.293 -5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.329 -9.745 -4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.874 -12.222 -5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.302 -10.956 -2.108 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.479 -14.372 -4.246 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.915 -13.105 -0.981 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.503 -14.816 -2.047 1.00 0.00 H new ATOM 185 N ASN A 15 2.766 -6.963 -3.003 1.00 0.00 N ATOM 186 CA ASN A 15 3.146 -6.150 -1.845 1.00 0.00 C ATOM 187 C ASN A 15 2.030 -5.153 -1.447 1.00 0.00 C ATOM 188 O ASN A 15 2.141 -3.947 -1.715 1.00 0.00 O ATOM 189 CB ASN A 15 4.470 -5.422 -2.126 1.00 0.00 C ATOM 190 CG ASN A 15 5.237 -5.082 -0.859 1.00 0.00 C ATOM 191 OD1 ASN A 15 6.054 -5.870 -0.384 1.00 0.00 O ATOM 192 ND2 ASN A 15 4.972 -3.904 -0.305 1.00 0.00 N ATOM 0 H ASN A 15 2.586 -6.430 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 15 3.287 -6.818 -0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.094 -6.046 -2.766 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.265 -4.505 -2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.454 -3.622 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.287 -3.282 -0.733 1.00 0.00 H new ATOM 199 N PRO A 16 0.914 -5.648 -0.826 1.00 0.00 N ATOM 200 CA PRO A 16 -0.190 -4.801 -0.361 1.00 0.00 C ATOM 201 C PRO A 16 -0.024 -4.399 1.113 1.00 0.00 C ATOM 202 O PRO A 16 0.845 -4.938 1.804 1.00 0.00 O ATOM 203 CB PRO A 16 -1.419 -5.714 -0.537 1.00 0.00 C ATOM 204 CG PRO A 16 -0.897 -7.109 -0.766 1.00 0.00 C ATOM 205 CD PRO A 16 0.598 -7.067 -0.572 1.00 0.00 C ATOM 0 HA PRO A 16 -0.255 -3.860 -0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.055 -5.680 0.347 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.027 -5.386 -1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.355 -7.810 -0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.144 -7.452 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.885 -7.373 0.434 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.116 -7.729 -1.266 1.00 0.00 H new ATOM 213 N CYS A 17 -0.862 -3.467 1.592 1.00 0.00 N ATOM 214 CA CYS A 17 -0.801 -3.016 2.990 1.00 0.00 C ATOM 215 C CYS A 17 -1.544 -4.001 3.906 1.00 0.00 C ATOM 216 O CYS A 17 -2.747 -4.228 3.737 1.00 0.00 O ATOM 217 CB CYS A 17 -1.401 -1.609 3.136 1.00 0.00 C ATOM 218 SG CYS A 17 -0.843 -0.406 1.881 1.00 0.00 S ATOM 0 H CYS A 17 -1.586 -3.013 1.035 1.00 0.00 H new ATOM 0 HA CYS A 17 0.247 -2.979 3.287 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.487 -1.686 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.152 -1.224 4.125 1.00 0.00 H new ATOM 223 N CYS A 18 -0.813 -4.587 4.867 1.00 0.00 N ATOM 224 CA CYS A 18 -1.388 -5.561 5.807 1.00 0.00 C ATOM 225 C CYS A 18 -2.066 -4.903 7.033 1.00 0.00 C ATOM 226 O CYS A 18 -3.088 -5.423 7.488 1.00 0.00 O ATOM 227 CB CYS A 18 -0.329 -6.573 6.264 1.00 0.00 C ATOM 228 SG CYS A 18 1.134 -5.846 7.074 1.00 0.00 S ATOM 0 H CYS A 18 0.179 -4.403 5.013 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.172 -6.082 5.258 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.795 -7.277 6.953 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.001 -7.146 5.398 1.00 0.00 H new ATOM 0 HG CYS A 18 1.955 -6.793 7.417 1.00 0.00 H new ATOM 233 N PRO A 19 -1.540 -3.763 7.603 1.00 0.00 N ATOM 234 CA PRO A 19 -2.166 -3.107 8.768 1.00 0.00 C ATOM 235 C PRO A 19 -3.374 -2.232 8.346 1.00 0.00 C ATOM 236 O PRO A 19 -3.689 -2.196 7.153 1.00 0.00 O ATOM 237 CB PRO A 19 -1.018 -2.256 9.362 1.00 0.00 C ATOM 238 CG PRO A 19 0.181 -2.483 8.494 1.00 0.00 C ATOM 239 CD PRO A 19 -0.332 -3.017 7.191 1.00 0.00 C ATOM 0 HA PRO A 19 -2.576 -3.817 9.486 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.288 -1.200 9.380 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.812 -2.549 10.391 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.732 -1.555 8.343 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.868 -3.189 8.959 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.569 -2.217 6.490 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.397 -3.663 6.702 1.00 0.00 H new ATOM 247 N PRO A 20 -4.093 -1.531 9.293 1.00 0.00 N ATOM 248 CA PRO A 20 -5.260 -0.678 8.944 1.00 0.00 C ATOM 249 C PRO A 20 -4.906 0.547 8.069 1.00 0.00 C ATOM 250 O PRO A 20 -5.088 1.703 8.476 1.00 0.00 O ATOM 251 CB PRO A 20 -5.812 -0.238 10.315 1.00 0.00 C ATOM 252 CG PRO A 20 -5.222 -1.181 11.303 1.00 0.00 C ATOM 253 CD PRO A 20 -3.873 -1.537 10.761 1.00 0.00 C ATOM 0 HA PRO A 20 -5.976 -1.229 8.334 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.531 0.791 10.539 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.901 -0.282 10.332 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.140 -0.718 12.286 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.845 -2.068 11.419 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.114 -0.813 11.059 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.540 -2.512 11.116 1.00 0.00 H new ATOM 261 N LEU A 21 -4.399 0.268 6.862 1.00 0.00 N ATOM 262 CA LEU A 21 -4.028 1.303 5.893 1.00 0.00 C ATOM 263 C LEU A 21 -4.544 0.938 4.503 1.00 0.00 C ATOM 264 O LEU A 21 -4.809 -0.234 4.216 1.00 0.00 O ATOM 265 CB LEU A 21 -2.496 1.506 5.836 1.00 0.00 C ATOM 266 CG LEU A 21 -1.780 2.054 7.098 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.523 3.223 7.742 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.538 0.945 8.110 1.00 0.00 C ATOM 0 H LEU A 21 -4.235 -0.683 6.531 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.486 2.236 6.221 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.042 0.547 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.281 2.185 5.011 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.817 2.441 6.764 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.974 3.564 8.620 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.605 4.041 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.520 2.900 8.040 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.035 1.355 8.986 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.492 0.511 8.410 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.913 0.173 7.661 1.00 0.00 H new ATOM 280 N THR A 22 -4.677 1.953 3.650 1.00 0.00 N ATOM 281 CA THR A 22 -5.158 1.774 2.280 1.00 0.00 C ATOM 282 C THR A 22 -4.048 2.087 1.271 1.00 0.00 C ATOM 283 O THR A 22 -3.083 2.781 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.422 2.641 2.002 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.842 2.496 0.638 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.194 4.118 2.312 1.00 0.00 C ATOM 0 H THR A 22 -4.455 2.920 3.888 1.00 0.00 H new ATOM 0 HA THR A 22 -5.444 0.729 2.162 1.00 0.00 H new ATOM 0 HB THR A 22 -7.204 2.278 2.669 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.638 3.046 0.481 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.105 4.679 2.102 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.932 4.233 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.382 4.499 1.692 1.00 0.00 H new ATOM 294 N CYS A 23 -4.202 1.577 0.048 1.00 0.00 N ATOM 295 CA CYS A 23 -3.217 1.795 -1.008 1.00 0.00 C ATOM 296 C CYS A 23 -3.655 2.932 -1.937 1.00 0.00 C ATOM 297 O CYS A 23 -4.563 2.766 -2.763 1.00 0.00 O ATOM 298 CB CYS A 23 -3.005 0.500 -1.795 1.00 0.00 C ATOM 299 SG CYS A 23 -1.417 0.411 -2.684 1.00 0.00 S ATOM 0 H CYS A 23 -5.001 1.010 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.272 2.087 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.070 -0.343 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.817 0.389 -2.514 1.00 0.00 H new ATOM 304 N ILE A 24 -3.010 4.094 -1.776 1.00 0.00 N ATOM 305 CA ILE A 24 -3.308 5.276 -2.586 1.00 0.00 C ATOM 306 C ILE A 24 -2.008 5.844 -3.182 1.00 0.00 C ATOM 307 O ILE A 24 -1.054 6.092 -2.439 1.00 0.00 O ATOM 308 CB ILE A 24 -4.038 6.395 -1.780 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.201 5.807 -0.960 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.547 7.496 -2.724 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.772 6.745 0.091 1.00 0.00 C ATOM 0 H ILE A 24 -2.273 4.239 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.982 4.952 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.322 6.838 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.000 5.518 -1.643 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.858 4.897 -0.468 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.053 8.267 -2.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.704 7.937 -3.257 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.245 7.066 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.586 6.248 0.619 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.990 7.015 0.801 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.150 7.646 -0.392 1.00 0.00 H new ATOM 323 N PRO A 25 -1.954 6.069 -4.530 1.00 0.00 N ATOM 324 CA PRO A 25 -3.072 5.795 -5.469 1.00 0.00 C ATOM 325 C PRO A 25 -3.358 4.293 -5.668 1.00 0.00 C ATOM 326 O PRO A 25 -4.507 3.860 -5.540 1.00 0.00 O ATOM 327 CB PRO A 25 -2.603 6.447 -6.779 1.00 0.00 C ATOM 328 CG PRO A 25 -1.115 6.485 -6.683 1.00 0.00 C ATOM 329 CD PRO A 25 -0.802 6.686 -5.226 1.00 0.00 C ATOM 0 HA PRO A 25 -4.015 6.190 -5.091 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.928 5.870 -7.645 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.017 7.449 -6.891 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.676 5.558 -7.053 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.705 7.295 -7.286 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.137 6.207 -4.948 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.705 7.743 -4.980 1.00 0.00 H new ATOM 337 N GLY A 26 -2.310 3.512 -5.982 1.00 0.00 N ATOM 338 CA GLY A 26 -2.463 2.074 -6.183 1.00 0.00 C ATOM 339 C GLY A 26 -2.923 1.709 -7.585 1.00 0.00 C ATOM 340 O GLY A 26 -3.667 0.740 -7.760 1.00 0.00 O ATOM 0 H GLY A 26 -1.357 3.856 -6.100 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.511 1.583 -5.981 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.181 1.687 -5.460 1.00 0.00 H new ATOM 344 N ASP A 27 -2.479 2.490 -8.581 1.00 0.00 N ATOM 345 CA ASP A 27 -2.856 2.251 -9.980 1.00 0.00 C ATOM 346 C ASP A 27 -1.662 2.481 -10.935 1.00 0.00 C ATOM 347 O ASP A 27 -1.544 3.561 -11.529 1.00 0.00 O ATOM 348 CB ASP A 27 -4.043 3.148 -10.381 1.00 0.00 C ATOM 349 CG ASP A 27 -5.334 2.752 -9.689 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.605 3.278 -8.590 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.075 1.916 -10.249 1.00 0.00 O ATOM 0 H ASP A 27 -1.861 3.289 -8.443 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.158 1.207 -10.067 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.808 4.184 -10.139 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.184 3.097 -11.461 1.00 0.00 H new ATOM 356 N PRO A 28 -0.733 1.483 -11.090 1.00 0.00 N ATOM 357 CA PRO A 28 -0.762 0.173 -10.401 1.00 0.00 C ATOM 358 C PRO A 28 -0.173 0.231 -8.986 1.00 0.00 C ATOM 359 O PRO A 28 -0.630 -0.481 -8.088 1.00 0.00 O ATOM 360 CB PRO A 28 0.111 -0.729 -11.293 1.00 0.00 C ATOM 361 CG PRO A 28 0.607 0.129 -12.420 1.00 0.00 C ATOM 362 CD PRO A 28 0.428 1.558 -11.991 1.00 0.00 C ATOM 0 HA PRO A 28 -1.785 -0.182 -10.272 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.945 -1.143 -10.726 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.466 -1.572 -11.673 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.655 -0.082 -12.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.048 -0.073 -13.334 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.312 1.941 -11.481 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.240 2.215 -12.840 1.00 0.00 H new ATOM 370 N TYR A 29 0.843 1.089 -8.807 1.00 0.00 N ATOM 371 CA TYR A 29 1.521 1.257 -7.516 1.00 0.00 C ATOM 372 C TYR A 29 0.820 2.306 -6.657 1.00 0.00 C ATOM 373 O TYR A 29 0.159 3.211 -7.179 1.00 0.00 O ATOM 374 CB TYR A 29 2.985 1.662 -7.726 1.00 0.00 C ATOM 375 CG TYR A 29 3.818 0.627 -8.458 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.815 0.557 -9.846 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.604 -0.280 -7.758 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.572 -0.385 -10.515 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.363 -1.226 -8.421 1.00 0.00 C ATOM 380 CZ TYR A 29 5.343 -1.275 -9.799 1.00 0.00 C ATOM 381 OH TYR A 29 6.098 -2.216 -10.461 1.00 0.00 O ATOM 0 H TYR A 29 1.215 1.682 -9.549 1.00 0.00 H new ATOM 0 HA TYR A 29 1.483 0.299 -6.997 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.015 2.597 -8.285 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.439 1.857 -6.754 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.210 1.251 -10.411 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.622 -0.245 -6.679 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.560 -0.424 -11.594 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.969 -1.924 -7.862 1.00 0.00 H new ATOM 0 HH TYR A 29 6.583 -2.764 -9.809 1.00 0.00 H new ATOM 391 N GLY A 30 0.967 2.168 -5.339 1.00 0.00 N ATOM 392 CA GLY A 30 0.349 3.099 -4.414 1.00 0.00 C ATOM 393 C GLY A 30 1.120 3.238 -3.115 1.00 0.00 C ATOM 394 O GLY A 30 2.270 2.800 -3.019 1.00 0.00 O ATOM 0 H GLY A 30 1.506 1.424 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.268 4.077 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.666 2.766 -4.195 1.00 0.00 H new ATOM 398 N ILE A 31 0.480 3.861 -2.120 1.00 0.00 N ATOM 399 CA ILE A 31 1.085 4.073 -0.798 1.00 0.00 C ATOM 400 C ILE A 31 0.078 3.677 0.292 1.00 0.00 C ATOM 401 O ILE A 31 -1.133 3.723 0.068 1.00 0.00 O ATOM 402 CB ILE A 31 1.525 5.565 -0.583 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.215 6.181 -1.840 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.424 5.720 0.654 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.513 5.512 -2.295 1.00 0.00 C ATOM 0 H ILE A 31 -0.467 4.231 -2.206 1.00 0.00 H new ATOM 0 HA ILE A 31 1.978 3.451 -0.738 1.00 0.00 H new ATOM 0 HB ILE A 31 0.605 6.125 -0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.507 6.152 -2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.424 7.231 -1.636 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.707 6.766 0.769 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.882 5.391 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.321 5.113 0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.898 6.027 -3.175 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.249 5.564 -1.493 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.317 4.468 -2.541 1.00 0.00 H new ATOM 417 N CYS A 32 0.588 3.295 1.469 1.00 0.00 N ATOM 418 CA CYS A 32 -0.265 2.898 2.594 1.00 0.00 C ATOM 419 C CYS A 32 -0.665 4.126 3.424 1.00 0.00 C ATOM 420 O CYS A 32 0.118 4.617 4.248 1.00 0.00 O ATOM 421 CB CYS A 32 0.451 1.862 3.473 1.00 0.00 C ATOM 422 SG CYS A 32 0.910 0.316 2.614 1.00 0.00 S ATOM 0 H CYS A 32 1.588 3.253 1.666 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.171 2.442 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.354 2.315 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.193 1.615 4.317 1.00 0.00 H new ATOM 427 N TYR A 33 -1.884 4.629 3.177 1.00 0.00 N ATOM 428 CA TYR A 33 -2.399 5.801 3.884 1.00 0.00 C ATOM 429 C TYR A 33 -3.470 5.410 4.899 1.00 0.00 C ATOM 430 O TYR A 33 -4.124 4.375 4.755 1.00 0.00 O ATOM 431 CB TYR A 33 -2.968 6.805 2.879 1.00 0.00 C ATOM 432 CG TYR A 33 -1.935 7.749 2.291 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.468 8.841 3.019 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.435 7.559 1.006 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.537 9.710 2.484 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.502 8.424 0.468 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.057 9.498 1.209 1.00 0.00 C ATOM 438 OH TYR A 33 0.871 10.362 0.675 1.00 0.00 O ATOM 0 H TYR A 33 -2.529 4.238 2.491 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.574 6.260 4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.448 6.258 2.067 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.744 7.393 3.369 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.840 9.011 4.019 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.782 6.721 0.420 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.186 10.552 3.062 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.122 8.259 -0.530 1.00 0.00 H new ATOM 0 HH TYR A 33 1.106 10.071 -0.231 1.00 0.00 H new ATOM 448 N ILE A 34 -3.644 6.256 5.923 1.00 0.00 N ATOM 449 CA ILE A 34 -4.636 6.017 6.977 1.00 0.00 C ATOM 450 C ILE A 34 -5.974 6.700 6.629 1.00 0.00 C ATOM 451 O ILE A 34 -6.000 7.868 6.232 1.00 0.00 O ATOM 452 CB ILE A 34 -4.094 6.469 8.379 1.00 0.00 C ATOM 453 CG1 ILE A 34 -5.000 5.943 9.513 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.926 7.995 8.469 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.269 5.664 10.815 1.00 0.00 C ATOM 0 H ILE A 34 -3.108 7.115 6.043 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.821 4.944 7.038 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.103 6.031 8.500 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.788 6.672 9.701 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.486 5.027 9.179 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.549 8.262 9.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.220 8.329 7.708 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.890 8.477 8.306 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.977 5.298 11.559 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.499 4.911 10.646 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.806 6.582 11.176 1.00 0.00 H new ATOM 467 N ILE A 35 -7.067 5.947 6.782 1.00 0.00 N ATOM 468 CA ILE A 35 -8.413 6.451 6.491 1.00 0.00 C ATOM 469 C ILE A 35 -9.364 6.211 7.666 1.00 0.00 C ATOM 470 O ILE A 35 -9.545 5.038 8.053 1.00 0.00 O ATOM 471 CB ILE A 35 -9.012 5.843 5.185 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.797 4.319 5.090 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.416 6.530 3.964 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.012 3.508 5.482 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.918 7.201 8.189 1.00 0.00 O ATOM 0 H ILE A 35 -7.046 4.981 7.108 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.308 7.525 6.335 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.088 6.016 5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.515 4.064 4.069 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.961 4.038 5.731 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.842 6.097 3.059 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.644 7.595 3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.335 6.390 3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.785 2.446 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.283 3.734 6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.845 3.759 4.825 1.00 0.00 H new