USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 HIS : no HD1:sc= -0.18 X(o=0.37,f=0.55) USER MOD Set 1.2: A 27 ASN : amide:sc= 0.551 X(o=0.37,f=0) USER MOD Single : A 8 HIS : no HE2:sc= -0.258 K(o=-0.26,f=-1.2) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.264 USER MOD Single : A 15 THR OG1 : rot -31:sc= 0.0855 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0052 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.864 K(o=0.86,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.756 K(o=-0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -14.345 0.492 -4.107 1.00 0.00 N ATOM 82 CA VAL A 7 -13.385 1.199 -3.266 1.00 0.00 C ATOM 83 C VAL A 7 -13.822 1.224 -1.798 1.00 0.00 C ATOM 84 O VAL A 7 -14.816 1.874 -1.433 1.00 0.00 O ATOM 85 CB VAL A 7 -13.201 2.629 -3.797 1.00 0.00 C ATOM 86 CG1 VAL A 7 -12.128 3.308 -2.955 1.00 0.00 C ATOM 87 CG2 VAL A 7 -12.734 2.674 -5.247 1.00 0.00 C ATOM 0 HA VAL A 7 -12.435 0.666 -3.308 1.00 0.00 H new ATOM 0 HB VAL A 7 -14.170 3.125 -3.739 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.977 4.327 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.444 3.331 -1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.194 2.752 -3.039 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.623 3.712 -5.562 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.775 2.163 -5.336 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.469 2.179 -5.882 1.00 0.00 H new ATOM 97 N HIS A 8 -13.077 0.524 -0.927 1.00 0.00 N ATOM 98 CA HIS A 8 -13.236 0.505 0.539 1.00 0.00 C ATOM 99 C HIS A 8 -11.916 0.850 1.269 1.00 0.00 C ATOM 100 O HIS A 8 -11.276 0.006 1.900 1.00 0.00 O ATOM 101 CB HIS A 8 -13.821 -0.861 0.979 1.00 0.00 C ATOM 102 CG HIS A 8 -14.796 -1.522 0.008 1.00 0.00 C ATOM 103 ND1 HIS A 8 -15.801 -0.893 -0.693 1.00 0.00 N ATOM 104 CD2 HIS A 8 -14.698 -2.806 -0.453 1.00 0.00 C ATOM 105 CE1 HIS A 8 -16.312 -1.785 -1.571 1.00 0.00 C ATOM 106 NE2 HIS A 8 -15.674 -2.966 -1.423 1.00 0.00 N ATOM 0 H HIS A 8 -12.311 -0.073 -1.239 1.00 0.00 H new ATOM 0 HA HIS A 8 -13.941 1.285 0.827 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.993 -1.548 1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -14.328 -0.725 1.934 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -16.105 0.073 -0.571 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.993 -3.554 -0.123 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -17.104 -1.585 -2.278 1.00 0.00 H new ATOM 113 N CYS A 9 -11.480 2.102 1.139 1.00 0.00 N ATOM 114 CA CYS A 9 -10.204 2.625 1.644 1.00 0.00 C ATOM 115 C CYS A 9 -10.031 2.504 3.169 1.00 0.00 C ATOM 116 O CYS A 9 -10.961 2.820 3.920 1.00 0.00 O ATOM 117 CB CYS A 9 -10.084 4.111 1.265 1.00 0.00 C ATOM 118 SG CYS A 9 -10.101 4.521 -0.504 1.00 0.00 S ATOM 0 H CYS A 9 -12.029 2.814 0.658 1.00 0.00 H new ATOM 0 HA CYS A 9 -9.426 2.016 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.902 4.649 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.157 4.495 1.692 1.00 0.00 H new ATOM 121 N GLY A 10 -8.835 2.131 3.615 1.00 0.00 N ATOM 122 CA GLY A 10 -8.378 2.173 5.022 1.00 0.00 C ATOM 123 C GLY A 10 -7.215 3.173 5.199 1.00 0.00 C ATOM 124 O GLY A 10 -7.382 4.200 5.863 1.00 0.00 O ATOM 0 H GLY A 10 -8.117 1.773 2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.208 2.457 5.669 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.057 1.179 5.333 1.00 0.00 H new ATOM 128 N LYS A 11 -6.041 2.844 4.624 1.00 0.00 N ATOM 129 CA LYS A 11 -4.844 3.717 4.600 1.00 0.00 C ATOM 130 C LYS A 11 -4.033 3.623 3.299 1.00 0.00 C ATOM 131 O LYS A 11 -3.557 4.650 2.796 1.00 0.00 O ATOM 132 CB LYS A 11 -3.974 3.476 5.853 1.00 0.00 C ATOM 133 CG LYS A 11 -3.375 2.056 5.984 1.00 0.00 C ATOM 134 CD LYS A 11 -2.682 1.907 7.338 1.00 0.00 C ATOM 135 CE LYS A 11 -2.008 0.543 7.469 1.00 0.00 C ATOM 136 NZ LYS A 11 -1.402 0.378 8.815 1.00 0.00 N ATOM 0 H LYS A 11 -5.893 1.950 4.155 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.205 4.745 4.625 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.157 4.197 5.851 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.577 3.680 6.738 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.163 1.309 5.885 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.662 1.877 5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.939 2.695 7.457 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.411 2.033 8.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.739 -0.247 7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.239 0.438 6.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.950 -0.556 8.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.689 1.119 8.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.143 0.456 9.541 1.00 0.00 H new ATOM 142 N HIS A 12 -3.881 2.407 2.750 1.00 0.00 N ATOM 143 CA HIS A 12 -3.174 2.099 1.486 1.00 0.00 C ATOM 144 C HIS A 12 -3.932 1.086 0.606 1.00 0.00 C ATOM 145 O HIS A 12 -3.345 0.350 -0.184 1.00 0.00 O ATOM 146 CB HIS A 12 -1.725 1.693 1.797 1.00 0.00 C ATOM 147 CG HIS A 12 -1.479 0.495 2.699 1.00 0.00 C ATOM 148 ND1 HIS A 12 -0.328 0.302 3.451 1.00 0.00 N ATOM 149 CD2 HIS A 12 -2.284 -0.599 2.875 1.00 0.00 C ATOM 150 CE1 HIS A 12 -0.419 -0.891 4.060 1.00 0.00 C ATOM 151 NE2 HIS A 12 -1.597 -1.458 3.718 1.00 0.00 N ATOM 0 H HIS A 12 -4.263 1.571 3.191 1.00 0.00 H new ATOM 0 HA HIS A 12 -3.141 3.000 0.873 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.225 1.500 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.231 2.553 2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.260 -0.760 2.443 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.324 -1.324 4.713 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.927 -2.371 4.030 1.00 0.00 H new ATOM 158 N SER A 13 -5.249 1.006 0.832 1.00 0.00 N ATOM 159 CA SER A 13 -6.074 -0.204 0.667 1.00 0.00 C ATOM 160 C SER A 13 -7.402 0.020 -0.082 1.00 0.00 C ATOM 161 O SER A 13 -8.275 -0.849 -0.097 1.00 0.00 O ATOM 162 CB SER A 13 -6.313 -0.832 2.045 1.00 0.00 C ATOM 163 OG SER A 13 -6.641 0.180 3.012 1.00 0.00 O ATOM 0 H SER A 13 -5.792 1.810 1.146 1.00 0.00 H new ATOM 0 HA SER A 13 -5.514 -0.885 0.025 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.122 -1.560 1.984 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.422 -1.372 2.364 1.00 0.00 H new ATOM 0 HG SER A 13 -6.792 -0.239 3.885 1.00 0.00 H new ATOM 167 N CYS A 14 -7.572 1.196 -0.705 1.00 0.00 N ATOM 168 CA CYS A 14 -8.691 1.594 -1.602 1.00 0.00 C ATOM 169 C CYS A 14 -9.029 0.503 -2.632 1.00 0.00 C ATOM 170 O CYS A 14 -8.352 0.387 -3.655 1.00 0.00 O ATOM 171 CB CYS A 14 -8.283 2.897 -2.276 1.00 0.00 C ATOM 172 SG CYS A 14 -8.185 4.312 -1.155 1.00 0.00 S ATOM 0 H CYS A 14 -6.893 1.949 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.603 1.732 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.313 2.758 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.998 3.123 -3.067 1.00 0.00 H new ATOM 175 N THR A 15 -10.011 -0.361 -2.302 1.00 0.00 N ATOM 176 CA THR A 15 -9.961 -1.767 -2.715 1.00 0.00 C ATOM 177 C THR A 15 -10.026 -2.034 -4.226 1.00 0.00 C ATOM 178 O THR A 15 -9.155 -2.752 -4.697 1.00 0.00 O ATOM 179 CB THR A 15 -10.968 -2.670 -1.981 1.00 0.00 C ATOM 180 OG1 THR A 15 -11.089 -2.284 -0.627 1.00 0.00 O ATOM 181 CG2 THR A 15 -10.509 -4.135 -1.980 1.00 0.00 C ATOM 0 H THR A 15 -10.836 -0.108 -1.758 1.00 0.00 H new ATOM 0 HA THR A 15 -8.953 -2.041 -2.404 1.00 0.00 H new ATOM 0 HB THR A 15 -11.917 -2.567 -2.508 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.237 -1.913 -0.315 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.243 -4.746 -1.454 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.414 -4.487 -3.007 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.544 -4.214 -1.478 1.00 0.00 H new ATOM 189 N VAL A 16 -11.014 -1.520 -4.989 1.00 0.00 N ATOM 190 CA VAL A 16 -11.282 -1.878 -6.415 1.00 0.00 C ATOM 191 C VAL A 16 -11.687 -3.366 -6.583 1.00 0.00 C ATOM 192 O VAL A 16 -12.837 -3.692 -6.824 1.00 0.00 O ATOM 193 CB VAL A 16 -10.098 -1.533 -7.369 1.00 0.00 C ATOM 194 CG1 VAL A 16 -10.484 -1.616 -8.845 1.00 0.00 C ATOM 195 CG2 VAL A 16 -9.501 -0.141 -7.115 1.00 0.00 C ATOM 0 H VAL A 16 -11.669 -0.826 -4.629 1.00 0.00 H new ATOM 0 HA VAL A 16 -12.128 -1.256 -6.707 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.349 -2.291 -7.142 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.621 -1.366 -9.461 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.815 -2.628 -9.078 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.292 -0.914 -9.050 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.682 0.036 -7.812 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.271 0.617 -7.259 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -9.126 -0.087 -6.093 1.00 0.00 H new ATOM 205 N ASP A 17 -10.700 -4.220 -6.383 1.00 0.00 N ATOM 206 CA ASP A 17 -10.626 -5.675 -6.236 1.00 0.00 C ATOM 207 C ASP A 17 -9.179 -6.112 -5.860 1.00 0.00 C ATOM 208 O ASP A 17 -8.946 -7.291 -5.582 1.00 0.00 O ATOM 209 CB ASP A 17 -11.075 -6.382 -7.534 1.00 0.00 C ATOM 210 CG ASP A 17 -10.067 -6.265 -8.693 1.00 0.00 C ATOM 211 OD1 ASP A 17 -9.993 -5.195 -9.341 1.00 0.00 O ATOM 212 OD2 ASP A 17 -9.385 -7.262 -9.005 1.00 0.00 O ATOM 0 H ASP A 17 -9.757 -3.839 -6.305 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.301 -5.969 -5.432 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.246 -7.437 -7.320 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.029 -5.962 -7.852 1.00 0.00 H new ATOM 215 N TRP A 18 -8.211 -5.177 -5.853 1.00 0.00 N ATOM 216 CA TRP A 18 -6.768 -5.383 -5.761 1.00 0.00 C ATOM 217 C TRP A 18 -6.010 -4.497 -4.748 1.00 0.00 C ATOM 218 O TRP A 18 -4.783 -4.379 -4.768 1.00 0.00 O ATOM 219 CB TRP A 18 -6.175 -5.388 -7.181 1.00 0.00 C ATOM 220 CG TRP A 18 -5.699 -4.170 -7.901 1.00 0.00 C ATOM 221 CD1 TRP A 18 -5.010 -4.202 -9.064 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.767 -2.767 -7.543 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.502 -2.944 -9.344 1.00 0.00 N ATOM 224 CE2 TRP A 18 -4.881 -2.030 -8.387 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.446 -2.049 -6.559 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.570 -0.684 -8.140 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.171 -0.713 -6.319 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.207 -0.021 -7.072 1.00 0.00 C ATOM 0 H TRP A 18 -8.443 -4.186 -5.917 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.614 -6.362 -5.307 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.327 -6.073 -7.152 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -6.930 -5.842 -7.822 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.876 -5.077 -9.682 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.922 -2.724 -10.154 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.203 -2.546 -5.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.854 -0.164 -8.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.707 -0.193 -5.539 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.958 1.003 -6.836 1.00 0.00 H new ATOM 237 N GLY A 19 -6.721 -3.858 -3.813 1.00 0.00 N ATOM 238 CA GLY A 19 -6.141 -2.949 -2.803 1.00 0.00 C ATOM 239 C GLY A 19 -5.210 -3.649 -1.808 1.00 0.00 C ATOM 240 O GLY A 19 -4.356 -3.005 -1.199 1.00 0.00 O ATOM 0 H GLY A 19 -7.733 -3.956 -3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.587 -2.160 -3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.950 -2.467 -2.253 1.00 0.00 H new ATOM 244 N THR A 20 -5.310 -4.978 -1.700 1.00 0.00 N ATOM 245 CA THR A 20 -4.319 -5.856 -1.058 1.00 0.00 C ATOM 246 C THR A 20 -2.983 -5.897 -1.800 1.00 0.00 C ATOM 247 O THR A 20 -1.931 -5.928 -1.177 1.00 0.00 O ATOM 248 CB THR A 20 -4.869 -7.281 -0.934 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.367 -7.716 -2.178 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.018 -7.361 0.088 1.00 0.00 C ATOM 0 H THR A 20 -6.110 -5.492 -2.069 1.00 0.00 H new ATOM 0 HA THR A 20 -4.133 -5.433 -0.071 1.00 0.00 H new ATOM 0 HB THR A 20 -4.046 -7.913 -0.601 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.715 -8.628 -2.090 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.381 -8.387 0.148 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.657 -7.047 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.831 -6.706 -0.226 1.00 0.00 H new ATOM 258 N ALA A 21 -2.995 -5.847 -3.138 1.00 0.00 N ATOM 259 CA ALA A 21 -1.796 -5.751 -3.992 1.00 0.00 C ATOM 260 C ALA A 21 -1.064 -4.420 -3.756 1.00 0.00 C ATOM 261 O ALA A 21 0.088 -4.405 -3.323 1.00 0.00 O ATOM 262 CB ALA A 21 -2.153 -5.934 -5.479 1.00 0.00 C ATOM 0 H ALA A 21 -3.862 -5.873 -3.675 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.121 -6.561 -3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.248 -5.858 -6.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.606 -6.914 -5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.857 -5.159 -5.782 1.00 0.00 H new ATOM 268 N ILE A 22 -1.715 -3.286 -4.042 1.00 0.00 N ATOM 269 CA ILE A 22 -1.073 -1.965 -3.819 1.00 0.00 C ATOM 270 C ILE A 22 -0.682 -1.749 -2.349 1.00 0.00 C ATOM 271 O ILE A 22 0.401 -1.237 -2.072 1.00 0.00 O ATOM 272 CB ILE A 22 -1.911 -0.774 -4.333 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.354 -0.804 -3.820 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.885 -0.752 -5.873 1.00 0.00 C ATOM 275 CD1 ILE A 22 -4.069 0.550 -3.847 1.00 0.00 C ATOM 0 H ILE A 22 -2.662 -3.244 -4.419 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.163 -1.994 -4.418 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.461 0.139 -3.943 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.924 -1.513 -4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.354 -1.180 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.477 0.089 -6.235 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.856 -0.647 -6.218 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.304 -1.682 -6.257 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.084 0.433 -3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.527 1.260 -3.223 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.106 0.922 -4.871 1.00 0.00 H new ATOM 285 N GLY A 23 -1.493 -2.247 -1.418 1.00 0.00 N ATOM 286 CA GLY A 23 -1.183 -2.236 0.013 1.00 0.00 C ATOM 287 C GLY A 23 0.095 -3.004 0.360 1.00 0.00 C ATOM 288 O GLY A 23 0.952 -2.485 1.076 1.00 0.00 O ATOM 0 H GLY A 23 -2.393 -2.674 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.081 -1.204 0.348 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.019 -2.668 0.563 1.00 0.00 H new ATOM 292 N ASN A 24 0.275 -4.213 -0.186 1.00 0.00 N ATOM 293 CA ASN A 24 1.459 -5.053 0.019 1.00 0.00 C ATOM 294 C ASN A 24 2.723 -4.422 -0.581 1.00 0.00 C ATOM 295 O ASN A 24 3.749 -4.385 0.079 1.00 0.00 O ATOM 296 CB ASN A 24 1.198 -6.438 -0.585 1.00 0.00 C ATOM 297 CG ASN A 24 2.392 -7.371 -0.467 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.791 -7.779 0.621 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.981 -7.760 -1.579 1.00 0.00 N ATOM 0 H ASN A 24 -0.417 -4.644 -0.798 1.00 0.00 H new ATOM 0 HA ASN A 24 1.638 -5.147 1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.340 -6.890 -0.087 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.934 -6.326 -1.637 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.772 -8.403 -1.539 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.646 -7.419 -2.480 1.00 0.00 H new ATOM 304 N ILE A 25 2.632 -3.936 -1.829 1.00 0.00 N ATOM 305 CA ILE A 25 3.700 -3.221 -2.563 1.00 0.00 C ATOM 306 C ILE A 25 4.162 -2.006 -1.737 1.00 0.00 C ATOM 307 O ILE A 25 5.354 -1.856 -1.462 1.00 0.00 O ATOM 308 CB ILE A 25 3.200 -2.848 -3.975 1.00 0.00 C ATOM 309 CG1 ILE A 25 3.065 -4.135 -4.825 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.164 -1.876 -4.678 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.182 -3.957 -6.061 1.00 0.00 C ATOM 0 H ILE A 25 1.780 -4.032 -2.381 1.00 0.00 H new ATOM 0 HA ILE A 25 4.572 -3.861 -2.700 1.00 0.00 H new ATOM 0 HB ILE A 25 2.234 -2.354 -3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.057 -4.459 -5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.652 -4.930 -4.204 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.780 -1.636 -5.669 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.251 -0.962 -4.091 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.145 -2.341 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.131 -4.897 -6.610 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.179 -3.662 -5.752 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.606 -3.184 -6.703 1.00 0.00 H new ATOM 321 N GLY A 26 3.215 -1.186 -1.263 1.00 0.00 N ATOM 322 CA GLY A 26 3.436 -0.075 -0.351 1.00 0.00 C ATOM 323 C GLY A 26 4.160 -0.479 0.934 1.00 0.00 C ATOM 324 O GLY A 26 5.130 0.182 1.304 1.00 0.00 O ATOM 0 H GLY A 26 2.234 -1.290 -1.521 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.017 0.694 -0.860 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.475 0.370 -0.093 1.00 0.00 H new ATOM 328 N ASN A 27 3.717 -1.545 1.625 1.00 0.00 N ATOM 329 CA ASN A 27 4.374 -1.991 2.856 1.00 0.00 C ATOM 330 C ASN A 27 5.733 -2.671 2.625 1.00 0.00 C ATOM 331 O ASN A 27 6.580 -2.660 3.517 1.00 0.00 O ATOM 332 CB ASN A 27 3.410 -2.853 3.688 1.00 0.00 C ATOM 333 CG ASN A 27 3.511 -2.577 5.188 1.00 0.00 C ATOM 334 OD1 ASN A 27 2.493 -2.457 5.864 1.00 0.00 O ATOM 335 ND2 ASN A 27 4.691 -2.421 5.749 1.00 0.00 N ATOM 0 H ASN A 27 2.912 -2.107 1.350 1.00 0.00 H new ATOM 0 HA ASN A 27 4.619 -1.098 3.431 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.388 -2.668 3.358 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.620 -3.906 3.502 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.758 -2.201 6.743 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.538 -2.520 5.190 1.00 0.00 H new ATOM 340 N ASN A 28 6.019 -3.223 1.431 1.00 0.00 N ATOM 341 CA ASN A 28 7.322 -3.736 1.037 1.00 0.00 C ATOM 342 C ASN A 28 8.331 -2.598 0.811 1.00 0.00 C ATOM 343 O ASN A 28 9.481 -2.707 1.247 1.00 0.00 O ATOM 344 CB ASN A 28 7.138 -4.610 -0.221 1.00 0.00 C ATOM 345 CG ASN A 28 6.941 -6.070 0.124 1.00 0.00 C ATOM 346 OD1 ASN A 28 7.871 -6.861 0.138 1.00 0.00 O ATOM 347 ND2 ASN A 28 5.737 -6.449 0.459 1.00 0.00 N ATOM 0 H ASN A 28 5.318 -3.322 0.697 1.00 0.00 H new ATOM 0 HA ASN A 28 7.738 -4.346 1.839 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.278 -4.253 -0.788 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.011 -4.505 -0.866 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.565 -7.415 0.736 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.968 -5.779 0.443 1.00 0.00 H new ATOM 352 N ALA A 29 7.922 -1.466 0.233 1.00 0.00 N ATOM 353 CA ALA A 29 8.717 -0.245 0.279 1.00 0.00 C ATOM 354 C ALA A 29 8.975 0.166 1.745 1.00 0.00 C ATOM 355 O ALA A 29 10.115 0.348 2.152 1.00 0.00 O ATOM 356 CB ALA A 29 8.045 0.878 -0.534 1.00 0.00 C ATOM 0 H ALA A 29 7.041 -1.374 -0.273 1.00 0.00 H new ATOM 0 HA ALA A 29 9.685 -0.432 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.657 1.779 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.944 0.564 -1.573 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.058 1.086 -0.120 1.00 0.00 H new ATOM 362 N ALA A 30 7.937 0.204 2.582 1.00 0.00 N ATOM 363 CA ALA A 30 8.059 0.403 4.039 1.00 0.00 C ATOM 364 C ALA A 30 8.804 -0.711 4.830 1.00 0.00 C ATOM 365 O ALA A 30 9.059 -0.547 6.017 1.00 0.00 O ATOM 366 CB ALA A 30 6.685 0.715 4.624 1.00 0.00 C ATOM 0 H ALA A 30 6.972 0.097 2.269 1.00 0.00 H new ATOM 0 HA ALA A 30 8.725 1.256 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.773 0.862 5.700 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.291 1.622 4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.008 -0.116 4.426 1.00 0.00 H new ATOM 372 N ALA A 31 9.225 -1.807 4.183 1.00 0.00 N ATOM 373 CA ALA A 31 10.143 -2.827 4.743 1.00 0.00 C ATOM 374 C ALA A 31 11.445 -3.060 3.942 1.00 0.00 C ATOM 375 O ALA A 31 12.271 -3.926 4.291 1.00 0.00 O ATOM 376 CB ALA A 31 9.377 -4.105 5.027 1.00 0.00 C ATOM 0 H ALA A 31 8.932 -2.021 3.229 1.00 0.00 H new ATOM 0 HA ALA A 31 10.518 -2.422 5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 31 10.056 -4.852 5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 31 8.583 -3.901 5.745 1.00 0.00 H new ATOM 0 HB3 ALA A 31 8.941 -4.481 4.101 1.00 0.00 H new ATOM 382 N ASN A 32 11.718 -2.170 2.986 1.00 0.00 N ATOM 383 CA ASN A 32 13.023 -1.532 2.994 1.00 0.00 C ATOM 384 C ASN A 32 13.156 -0.759 4.317 1.00 0.00 C ATOM 385 O ASN A 32 14.174 -0.927 4.992 1.00 0.00 O ATOM 386 CB ASN A 32 13.266 -0.695 1.732 1.00 0.00 C ATOM 387 CG ASN A 32 13.341 -1.488 0.433 1.00 0.00 C ATOM 388 OD1 ASN A 32 14.310 -1.418 -0.319 1.00 0.00 O ATOM 389 ND2 ASN A 32 12.306 -2.216 0.062 1.00 0.00 N ATOM 0 H ASN A 32 11.087 -1.889 2.236 1.00 0.00 H new ATOM 0 HA ASN A 32 13.820 -2.275 2.955 1.00 0.00 H new ATOM 0 HB2 ASN A 32 12.467 0.041 1.644 1.00 0.00 H new ATOM 0 HB3 ASN A 32 14.197 -0.142 1.856 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.321 -2.706 -0.833 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.490 -2.289 0.670 1.00 0.00 H new ATOM 394 N TRP A 33 12.149 0.055 4.694 1.00 0.00 N ATOM 395 CA TRP A 33 12.095 0.953 5.880 1.00 0.00 C ATOM 396 C TRP A 33 13.112 2.111 5.835 1.00 0.00 C ATOM 397 O TRP A 33 12.843 3.243 6.220 1.00 0.00 O ATOM 398 CB TRP A 33 12.152 0.140 7.176 1.00 0.00 C ATOM 399 CG TRP A 33 11.495 0.711 8.406 1.00 0.00 C ATOM 400 CD1 TRP A 33 11.977 0.515 9.660 1.00 0.00 C ATOM 401 CD2 TRP A 33 10.191 1.393 8.569 1.00 0.00 C ATOM 402 NE1 TRP A 33 11.060 0.967 10.589 1.00 0.00 N ATOM 403 CE2 TRP A 33 9.926 1.474 9.970 1.00 0.00 C ATOM 404 CE3 TRP A 33 9.194 1.884 7.704 1.00 0.00 C ATOM 405 CZ2 TRP A 33 8.704 1.934 10.468 1.00 0.00 C ATOM 406 CZ3 TRP A 33 7.977 2.353 8.191 1.00 0.00 C ATOM 407 CH2 TRP A 33 7.714 2.339 9.569 1.00 0.00 C ATOM 0 H TRP A 33 11.291 0.111 4.145 1.00 0.00 H new ATOM 0 HA TRP A 33 11.129 1.458 5.853 1.00 0.00 H new ATOM 0 HB2 TRP A 33 11.701 -0.832 6.979 1.00 0.00 H new ATOM 0 HB3 TRP A 33 13.201 -0.038 7.411 1.00 0.00 H new ATOM 0 HD1 TRP A 33 12.933 0.072 9.896 1.00 0.00 H new ATOM 0 HE1 TRP A 33 11.198 0.933 11.599 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.377 1.897 6.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 8.527 1.976 11.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.232 2.729 7.505 1.00 0.00 H new ATOM 0 HH2 TRP A 33 6.744 2.642 9.936 1.00 0.00 H new ATOM 416 N ALA A 34 14.233 1.826 5.186 1.00 0.00 N ATOM 417 CA ALA A 34 14.963 2.666 4.244 1.00 0.00 C ATOM 418 C ALA A 34 14.129 3.080 2.989 1.00 0.00 C ATOM 419 O ALA A 34 14.581 3.938 2.233 1.00 0.00 O ATOM 420 CB ALA A 34 16.171 1.825 3.803 1.00 0.00 C ATOM 0 H ALA A 34 14.694 0.926 5.316 1.00 0.00 H new ATOM 0 HA ALA A 34 15.234 3.604 4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 34 16.769 2.393 3.091 1.00 0.00 H new ATOM 0 HB2 ALA A 34 16.780 1.578 4.673 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.822 0.906 3.332 1.00 0.00 H new