USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 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 Single : A 8 HIS : no HD1:sc= -0.305 K(o=-0.3,f=-0.86) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0163 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0.933 K(o=0.93,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.395 X(o=0.4,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -14.197 1.555 -10.631 1.00 0.00 N ATOM 82 CA VAL A 7 -14.040 1.096 -9.229 1.00 0.00 C ATOM 83 C VAL A 7 -15.176 1.579 -8.277 1.00 0.00 C ATOM 84 O VAL A 7 -16.024 2.379 -8.659 1.00 0.00 O ATOM 85 CB VAL A 7 -12.570 1.256 -8.760 1.00 0.00 C ATOM 86 CG1 VAL A 7 -11.555 1.370 -9.913 1.00 0.00 C ATOM 87 CG2 VAL A 7 -12.413 2.443 -7.858 1.00 0.00 C ATOM 0 HA VAL A 7 -14.208 0.020 -9.181 1.00 0.00 H new ATOM 0 HB VAL A 7 -12.348 0.336 -8.218 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.551 1.479 -9.504 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.601 0.471 -10.528 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.795 2.240 -10.524 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.372 2.528 -7.546 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.707 3.347 -8.392 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.046 2.318 -6.979 1.00 0.00 H new ATOM 97 N HIS A 8 -15.300 1.039 -7.047 1.00 0.00 N ATOM 98 CA HIS A 8 -16.401 1.349 -6.087 1.00 0.00 C ATOM 99 C HIS A 8 -16.189 2.611 -5.239 1.00 0.00 C ATOM 100 O HIS A 8 -16.748 2.733 -4.155 1.00 0.00 O ATOM 101 CB HIS A 8 -16.745 0.120 -5.208 1.00 0.00 C ATOM 102 CG HIS A 8 -17.112 -1.138 -5.955 1.00 0.00 C ATOM 103 ND1 HIS A 8 -16.890 -1.386 -7.292 1.00 0.00 N ATOM 104 CD2 HIS A 8 -17.573 -2.296 -5.390 1.00 0.00 C ATOM 105 CE1 HIS A 8 -17.094 -2.693 -7.499 1.00 0.00 C ATOM 106 NE2 HIS A 8 -17.564 -3.264 -6.369 1.00 0.00 N ATOM 0 H HIS A 8 -14.631 0.363 -6.679 1.00 0.00 H new ATOM 0 HA HIS A 8 -17.261 1.584 -6.714 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -15.890 -0.096 -4.568 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -17.574 0.386 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -17.886 -2.427 -4.365 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -16.911 -3.212 -8.428 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -17.858 -4.235 -6.261 1.00 0.00 H new ATOM 113 N CYS A 9 -15.400 3.575 -5.724 1.00 0.00 N ATOM 114 CA CYS A 9 -15.274 4.906 -5.104 1.00 0.00 C ATOM 115 C CYS A 9 -16.665 5.518 -4.807 1.00 0.00 C ATOM 116 O CYS A 9 -17.513 5.598 -5.696 1.00 0.00 O ATOM 117 CB CYS A 9 -14.458 5.821 -6.025 1.00 0.00 C ATOM 118 SG CYS A 9 -12.690 5.467 -6.228 1.00 0.00 S ATOM 0 H CYS A 9 -14.827 3.458 -6.560 1.00 0.00 H new ATOM 0 HA CYS A 9 -14.755 4.804 -4.151 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -14.919 5.798 -7.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -14.554 6.841 -5.653 1.00 0.00 H new ATOM 121 N GLY A 10 -16.924 5.901 -3.554 1.00 0.00 N ATOM 122 CA GLY A 10 -18.216 6.420 -3.082 1.00 0.00 C ATOM 123 C GLY A 10 -19.299 5.342 -2.856 1.00 0.00 C ATOM 124 O GLY A 10 -20.010 5.403 -1.851 1.00 0.00 O ATOM 0 H GLY A 10 -16.221 5.858 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.057 6.958 -2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.588 7.144 -3.807 1.00 0.00 H new ATOM 128 N LYS A 11 -19.398 4.336 -3.734 1.00 0.00 N ATOM 129 CA LYS A 11 -20.281 3.156 -3.591 1.00 0.00 C ATOM 130 C LYS A 11 -19.939 2.280 -2.384 1.00 0.00 C ATOM 131 O LYS A 11 -20.838 1.830 -1.672 1.00 0.00 O ATOM 132 CB LYS A 11 -20.290 2.310 -4.873 1.00 0.00 C ATOM 133 CG LYS A 11 -20.851 3.092 -6.073 1.00 0.00 C ATOM 134 CD LYS A 11 -20.918 2.211 -7.331 1.00 0.00 C ATOM 135 CE LYS A 11 -21.514 3.027 -8.477 1.00 0.00 C ATOM 136 NZ LYS A 11 -21.593 2.237 -9.739 1.00 0.00 N ATOM 0 H LYS A 11 -18.850 4.314 -4.594 1.00 0.00 H new ATOM 0 HA LYS A 11 -21.280 3.556 -3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -19.276 1.980 -5.097 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -20.889 1.414 -4.712 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -21.847 3.464 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -20.224 3.962 -6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.922 1.859 -7.598 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -21.528 1.328 -7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -22.511 3.368 -8.199 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -20.907 3.917 -8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -22.003 2.826 -10.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.639 1.932 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -22.193 1.401 -9.588 1.00 0.00 H new ATOM 142 N HIS A 12 -18.639 2.085 -2.118 1.00 0.00 N ATOM 143 CA HIS A 12 -18.082 1.437 -0.913 1.00 0.00 C ATOM 144 C HIS A 12 -16.674 1.971 -0.595 1.00 0.00 C ATOM 145 O HIS A 12 -16.521 2.708 0.376 1.00 0.00 O ATOM 146 CB HIS A 12 -18.123 -0.104 -1.085 1.00 0.00 C ATOM 147 CG HIS A 12 -17.556 -0.840 0.113 1.00 0.00 C ATOM 148 ND1 HIS A 12 -18.118 -0.910 1.377 1.00 0.00 N ATOM 149 CD2 HIS A 12 -16.397 -1.567 0.117 1.00 0.00 C ATOM 150 CE1 HIS A 12 -17.319 -1.691 2.138 1.00 0.00 C ATOM 151 NE2 HIS A 12 -16.261 -2.083 1.400 1.00 0.00 N ATOM 0 H HIS A 12 -17.911 2.387 -2.765 1.00 0.00 H new ATOM 0 HA HIS A 12 -18.696 1.687 -0.048 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.153 -0.420 -1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.561 -0.381 -1.977 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.721 -1.711 -0.713 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.499 -1.957 3.169 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.489 -2.662 1.729 1.00 0.00 H new ATOM 158 N SER A 13 -15.671 1.610 -1.410 1.00 0.00 N ATOM 159 CA SER A 13 -14.290 2.101 -1.354 1.00 0.00 C ATOM 160 C SER A 13 -13.595 1.948 -2.715 1.00 0.00 C ATOM 161 O SER A 13 -14.007 1.124 -3.528 1.00 0.00 O ATOM 162 CB SER A 13 -13.519 1.337 -0.277 1.00 0.00 C ATOM 163 OG SER A 13 -12.227 1.897 -0.098 1.00 0.00 O ATOM 0 H SER A 13 -15.810 0.935 -2.162 1.00 0.00 H new ATOM 0 HA SER A 13 -14.307 3.162 -1.104 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.069 1.369 0.664 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.431 0.288 -0.560 1.00 0.00 H new ATOM 0 HG SER A 13 -11.747 1.398 0.596 1.00 0.00 H new ATOM 167 N CYS A 14 -12.522 2.697 -2.955 1.00 0.00 N ATOM 168 CA CYS A 14 -11.709 2.648 -4.180 1.00 0.00 C ATOM 169 C CYS A 14 -10.783 1.410 -4.288 1.00 0.00 C ATOM 170 O CYS A 14 -9.656 1.504 -4.784 1.00 0.00 O ATOM 171 CB CYS A 14 -10.923 3.959 -4.277 1.00 0.00 C ATOM 172 SG CYS A 14 -11.904 5.488 -4.353 1.00 0.00 S ATOM 0 H CYS A 14 -12.177 3.381 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.385 2.538 -5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.258 4.023 -3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.292 3.914 -5.165 1.00 0.00 H new ATOM 175 N THR A 15 -11.227 0.234 -3.825 1.00 0.00 N ATOM 176 CA THR A 15 -10.399 -0.969 -3.638 1.00 0.00 C ATOM 177 C THR A 15 -10.058 -1.725 -4.932 1.00 0.00 C ATOM 178 O THR A 15 -9.094 -2.482 -4.930 1.00 0.00 O ATOM 179 CB THR A 15 -11.004 -1.894 -2.551 1.00 0.00 C ATOM 180 OG1 THR A 15 -10.087 -2.027 -1.488 1.00 0.00 O ATOM 181 CG2 THR A 15 -11.404 -3.307 -2.986 1.00 0.00 C ATOM 0 H THR A 15 -12.201 0.087 -3.562 1.00 0.00 H new ATOM 0 HA THR A 15 -9.433 -0.610 -3.284 1.00 0.00 H new ATOM 0 HB THR A 15 -11.932 -1.394 -2.275 1.00 0.00 H new ATOM 0 HG1 THR A 15 -10.468 -2.610 -0.798 1.00 0.00 H new ATOM 0 HG21 THR A 15 -11.812 -3.848 -2.133 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.157 -3.246 -3.772 1.00 0.00 H new ATOM 0 HG23 THR A 15 -10.527 -3.833 -3.364 1.00 0.00 H new ATOM 189 N VAL A 16 -10.791 -1.552 -6.036 1.00 0.00 N ATOM 190 CA VAL A 16 -10.583 -2.238 -7.344 1.00 0.00 C ATOM 191 C VAL A 16 -10.490 -3.786 -7.289 1.00 0.00 C ATOM 192 O VAL A 16 -9.931 -4.428 -8.176 1.00 0.00 O ATOM 193 CB VAL A 16 -9.382 -1.650 -8.141 1.00 0.00 C ATOM 194 CG1 VAL A 16 -9.578 -1.729 -9.659 1.00 0.00 C ATOM 195 CG2 VAL A 16 -8.976 -0.216 -7.768 1.00 0.00 C ATOM 0 H VAL A 16 -11.581 -0.907 -6.059 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.508 -2.024 -7.879 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.562 -2.301 -7.837 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.709 -1.304 -10.161 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.696 -2.771 -9.957 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.469 -1.168 -9.940 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.131 0.094 -8.383 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.816 0.457 -7.940 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.692 -0.180 -6.716 1.00 0.00 H new ATOM 205 N ASP A 17 -10.991 -4.394 -6.218 1.00 0.00 N ATOM 206 CA ASP A 17 -10.693 -5.756 -5.727 1.00 0.00 C ATOM 207 C ASP A 17 -9.186 -6.102 -5.595 1.00 0.00 C ATOM 208 O ASP A 17 -8.826 -7.271 -5.456 1.00 0.00 O ATOM 209 CB ASP A 17 -11.472 -6.770 -6.589 1.00 0.00 C ATOM 210 CG ASP A 17 -11.592 -8.177 -5.975 1.00 0.00 C ATOM 211 OD1 ASP A 17 -11.842 -8.321 -4.753 1.00 0.00 O ATOM 212 OD2 ASP A 17 -11.476 -9.162 -6.753 1.00 0.00 O ATOM 0 H ASP A 17 -11.667 -3.921 -5.619 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.032 -5.809 -4.692 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.474 -6.380 -6.768 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -10.983 -6.852 -7.560 1.00 0.00 H new ATOM 215 N TRP A 18 -8.296 -5.096 -5.599 1.00 0.00 N ATOM 216 CA TRP A 18 -6.832 -5.250 -5.528 1.00 0.00 C ATOM 217 C TRP A 18 -6.070 -4.284 -4.603 1.00 0.00 C ATOM 218 O TRP A 18 -4.833 -4.210 -4.629 1.00 0.00 O ATOM 219 CB TRP A 18 -6.229 -5.439 -6.927 1.00 0.00 C ATOM 220 CG TRP A 18 -5.562 -4.350 -7.723 1.00 0.00 C ATOM 221 CD1 TRP A 18 -4.728 -4.577 -8.765 1.00 0.00 C ATOM 222 CD2 TRP A 18 -5.543 -2.909 -7.531 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.147 -3.383 -9.171 1.00 0.00 N ATOM 224 CE2 TRP A 18 -4.574 -2.331 -8.383 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.228 -2.051 -6.665 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.209 -0.982 -8.287 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -5.835 -0.719 -6.509 1.00 0.00 C ATOM 228 CH2 TRP A 18 -4.836 -0.176 -7.318 1.00 0.00 C ATOM 0 H TRP A 18 -8.585 -4.119 -5.654 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.671 -6.179 -4.981 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.493 -6.238 -6.833 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.035 -5.820 -7.554 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.542 -5.542 -9.213 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.492 -3.294 -9.948 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.075 -2.424 -6.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.460 -0.567 -8.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.308 -0.105 -5.757 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.545 0.858 -7.201 1.00 0.00 H new ATOM 237 N GLY A 19 -6.777 -3.532 -3.765 1.00 0.00 N ATOM 238 CA GLY A 19 -6.187 -2.575 -2.822 1.00 0.00 C ATOM 239 C GLY A 19 -5.294 -3.251 -1.768 1.00 0.00 C ATOM 240 O GLY A 19 -4.427 -2.599 -1.184 1.00 0.00 O ATOM 0 H GLY A 19 -7.795 -3.568 -3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.598 -1.843 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.985 -2.028 -2.319 1.00 0.00 H new ATOM 244 N THR A 20 -5.434 -4.573 -1.578 1.00 0.00 N ATOM 245 CA THR A 20 -4.498 -5.438 -0.838 1.00 0.00 C ATOM 246 C THR A 20 -3.170 -5.673 -1.580 1.00 0.00 C ATOM 247 O THR A 20 -2.141 -5.806 -0.928 1.00 0.00 O ATOM 248 CB THR A 20 -5.147 -6.809 -0.594 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.738 -7.278 -1.788 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.263 -6.725 0.453 1.00 0.00 C ATOM 0 H THR A 20 -6.232 -5.089 -1.949 1.00 0.00 H new ATOM 0 HA THR A 20 -4.278 -4.920 0.095 1.00 0.00 H new ATOM 0 HB THR A 20 -4.360 -7.478 -0.245 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.149 -8.153 -1.628 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.699 -7.713 0.600 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.851 -6.366 1.396 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.034 -6.036 0.109 1.00 0.00 H new ATOM 258 N ALA A 21 -3.145 -5.636 -2.916 1.00 0.00 N ATOM 259 CA ALA A 21 -1.940 -5.767 -3.741 1.00 0.00 C ATOM 260 C ALA A 21 -1.088 -4.492 -3.688 1.00 0.00 C ATOM 261 O ALA A 21 0.096 -4.576 -3.355 1.00 0.00 O ATOM 262 CB ALA A 21 -2.319 -6.099 -5.202 1.00 0.00 C ATOM 0 H ALA A 21 -3.991 -5.510 -3.471 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.346 -6.586 -3.337 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.413 -6.193 -5.801 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.871 -7.038 -5.230 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.940 -5.300 -5.607 1.00 0.00 H new ATOM 268 N ILE A 22 -1.683 -3.332 -3.975 1.00 0.00 N ATOM 269 CA ILE A 22 -0.979 -2.042 -3.817 1.00 0.00 C ATOM 270 C ILE A 22 -0.615 -1.813 -2.343 1.00 0.00 C ATOM 271 O ILE A 22 0.468 -1.307 -2.048 1.00 0.00 O ATOM 272 CB ILE A 22 -1.738 -0.844 -4.418 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.191 -0.768 -3.938 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.675 -0.938 -5.957 1.00 0.00 C ATOM 275 CD1 ILE A 22 -3.804 0.634 -4.112 1.00 0.00 C ATOM 0 H ILE A 22 -2.641 -3.251 -4.315 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.060 -2.110 -4.398 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.256 0.072 -4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.790 -1.492 -4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.237 -1.052 -2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.209 -0.095 -6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.634 -0.916 -6.281 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.137 -1.870 -6.284 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.834 0.628 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.226 1.358 -3.538 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.787 0.910 -5.166 1.00 0.00 H new ATOM 285 N GLY A 23 -1.474 -2.241 -1.422 1.00 0.00 N ATOM 286 CA GLY A 23 -1.169 -2.317 0.020 1.00 0.00 C ATOM 287 C GLY A 23 0.104 -3.114 0.345 1.00 0.00 C ATOM 288 O GLY A 23 0.975 -2.632 1.083 1.00 0.00 O ATOM 0 H GLY A 23 -2.418 -2.551 -1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.063 -1.306 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.013 -2.773 0.537 1.00 0.00 H new ATOM 292 N ASN A 24 0.204 -4.332 -0.190 1.00 0.00 N ATOM 293 CA ASN A 24 1.366 -5.220 -0.027 1.00 0.00 C ATOM 294 C ASN A 24 2.648 -4.598 -0.593 1.00 0.00 C ATOM 295 O ASN A 24 3.686 -4.623 0.072 1.00 0.00 O ATOM 296 CB ASN A 24 1.087 -6.559 -0.720 1.00 0.00 C ATOM 297 CG ASN A 24 2.226 -7.548 -0.516 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.471 -8.011 0.588 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.937 -7.916 -1.559 1.00 0.00 N ATOM 0 H ASN A 24 -0.535 -4.741 -0.762 1.00 0.00 H new ATOM 0 HA ASN A 24 1.521 -5.376 1.041 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.162 -6.984 -0.331 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.937 -6.392 -1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.695 -8.589 -1.448 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.731 -7.528 -2.480 1.00 0.00 H new ATOM 304 N ILE A 25 2.573 -3.991 -1.776 1.00 0.00 N ATOM 305 CA ILE A 25 3.668 -3.221 -2.418 1.00 0.00 C ATOM 306 C ILE A 25 4.134 -2.059 -1.522 1.00 0.00 C ATOM 307 O ILE A 25 5.348 -1.911 -1.297 1.00 0.00 O ATOM 308 CB ILE A 25 3.240 -2.729 -3.831 1.00 0.00 C ATOM 309 CG1 ILE A 25 3.037 -3.927 -4.787 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.282 -1.753 -4.420 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.254 -3.582 -6.059 1.00 0.00 C ATOM 0 H ILE A 25 1.725 -4.015 -2.343 1.00 0.00 H new ATOM 0 HA ILE A 25 4.522 -3.886 -2.546 1.00 0.00 H new ATOM 0 HB ILE A 25 2.294 -2.198 -3.725 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.012 -4.323 -5.069 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.513 -4.720 -4.254 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.957 -1.426 -5.407 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.381 -0.887 -3.765 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.245 -2.256 -4.504 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.154 -4.474 -6.678 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.264 -3.215 -5.788 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.787 -2.812 -6.617 1.00 0.00 H new ATOM 321 N GLY A 26 3.209 -1.278 -0.965 1.00 0.00 N ATOM 322 CA GLY A 26 3.491 -0.193 -0.011 1.00 0.00 C ATOM 323 C GLY A 26 4.145 -0.659 1.305 1.00 0.00 C ATOM 324 O GLY A 26 4.903 0.097 1.909 1.00 0.00 O ATOM 0 H GLY A 26 2.214 -1.381 -1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.145 0.535 -0.490 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.559 0.321 0.222 1.00 0.00 H new ATOM 328 N ASN A 27 3.866 -1.884 1.754 1.00 0.00 N ATOM 329 CA ASN A 27 4.421 -2.471 2.980 1.00 0.00 C ATOM 330 C ASN A 27 5.730 -3.246 2.735 1.00 0.00 C ATOM 331 O ASN A 27 6.568 -3.302 3.637 1.00 0.00 O ATOM 332 CB ASN A 27 3.346 -3.273 3.706 1.00 0.00 C ATOM 333 CG ASN A 27 2.409 -2.330 4.442 1.00 0.00 C ATOM 334 OD1 ASN A 27 2.555 -2.067 5.628 1.00 0.00 O ATOM 335 ND2 ASN A 27 1.459 -1.718 3.762 1.00 0.00 N ATOM 0 H ASN A 27 3.231 -2.514 1.264 1.00 0.00 H new ATOM 0 HA ASN A 27 4.721 -1.662 3.646 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.784 -3.875 2.992 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.809 -3.964 4.411 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.858 -1.036 4.226 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.325 -1.927 2.773 1.00 0.00 H new ATOM 340 N ASN A 28 5.973 -3.728 1.513 1.00 0.00 N ATOM 341 CA ASN A 28 7.306 -4.086 1.032 1.00 0.00 C ATOM 342 C ASN A 28 8.222 -2.848 0.941 1.00 0.00 C ATOM 343 O ASN A 28 9.356 -2.874 1.418 1.00 0.00 O ATOM 344 CB ASN A 28 7.158 -4.834 -0.315 1.00 0.00 C ATOM 345 CG ASN A 28 8.492 -5.364 -0.856 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.137 -4.742 -1.691 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.942 -6.499 -0.356 1.00 0.00 N ATOM 0 H ASN A 28 5.238 -3.882 0.822 1.00 0.00 H new ATOM 0 HA ASN A 28 7.795 -4.753 1.742 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.467 -5.667 -0.187 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.715 -4.162 -1.050 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.840 -6.871 -0.664 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.392 -7.004 0.339 1.00 0.00 H new ATOM 352 N ALA A 29 7.713 -1.719 0.424 1.00 0.00 N ATOM 353 CA ALA A 29 8.385 -0.432 0.534 1.00 0.00 C ATOM 354 C ALA A 29 8.638 -0.034 2.000 1.00 0.00 C ATOM 355 O ALA A 29 9.663 0.571 2.273 1.00 0.00 O ATOM 356 CB ALA A 29 7.580 0.632 -0.231 1.00 0.00 C ATOM 0 H ALA A 29 6.826 -1.681 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 29 9.372 -0.512 0.078 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.082 1.596 -0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.507 0.348 -1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.579 0.707 0.195 1.00 0.00 H new ATOM 362 N ALA A 30 7.798 -0.440 2.955 1.00 0.00 N ATOM 363 CA ALA A 30 8.031 -0.232 4.391 1.00 0.00 C ATOM 364 C ALA A 30 8.887 -1.313 5.090 1.00 0.00 C ATOM 365 O ALA A 30 9.303 -1.098 6.228 1.00 0.00 O ATOM 366 CB ALA A 30 6.682 -0.037 5.089 1.00 0.00 C ATOM 0 H ALA A 30 6.926 -0.929 2.753 1.00 0.00 H new ATOM 0 HA ALA A 30 8.642 0.666 4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.843 0.118 6.156 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.177 0.832 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.064 -0.923 4.941 1.00 0.00 H new ATOM 372 N ALA A 31 9.282 -2.387 4.413 1.00 0.00 N ATOM 373 CA ALA A 31 10.537 -3.075 4.752 1.00 0.00 C ATOM 374 C ALA A 31 11.762 -2.219 4.372 1.00 0.00 C ATOM 375 O ALA A 31 12.765 -2.200 5.075 1.00 0.00 O ATOM 376 CB ALA A 31 10.586 -4.460 4.091 1.00 0.00 C ATOM 0 H ALA A 31 8.765 -2.800 3.637 1.00 0.00 H new ATOM 0 HA ALA A 31 10.569 -3.219 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 31 11.521 -4.955 4.352 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.747 -5.061 4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.525 -4.349 3.008 1.00 0.00 H new ATOM 382 N ASN A 32 11.639 -1.438 3.287 1.00 0.00 N ATOM 383 CA ASN A 32 12.617 -0.462 2.825 1.00 0.00 C ATOM 384 C ASN A 32 12.372 0.966 3.393 1.00 0.00 C ATOM 385 O ASN A 32 13.038 1.896 2.957 1.00 0.00 O ATOM 386 CB ASN A 32 12.717 -0.518 1.289 1.00 0.00 C ATOM 387 CG ASN A 32 13.118 -1.906 0.772 1.00 0.00 C ATOM 388 OD1 ASN A 32 14.295 -2.197 0.639 1.00 0.00 O ATOM 389 ND2 ASN A 32 12.191 -2.781 0.482 1.00 0.00 N ATOM 0 H ASN A 32 10.815 -1.478 2.687 1.00 0.00 H new ATOM 0 HA ASN A 32 13.593 -0.732 3.228 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.757 -0.237 0.856 1.00 0.00 H new ATOM 0 HB3 ASN A 32 13.447 0.217 0.949 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.452 -3.707 0.144 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.207 -2.537 0.593 1.00 0.00 H new ATOM 394 N TRP A 33 11.452 1.194 4.345 1.00 0.00 N ATOM 395 CA TRP A 33 11.105 2.499 4.979 1.00 0.00 C ATOM 396 C TRP A 33 12.321 3.321 5.432 1.00 0.00 C ATOM 397 O TRP A 33 12.307 4.548 5.357 1.00 0.00 O ATOM 398 CB TRP A 33 10.222 2.268 6.210 1.00 0.00 C ATOM 399 CG TRP A 33 8.905 2.986 6.273 1.00 0.00 C ATOM 400 CD1 TRP A 33 8.334 3.422 7.422 1.00 0.00 C ATOM 401 CD2 TRP A 33 7.913 3.266 5.236 1.00 0.00 C ATOM 402 NE1 TRP A 33 7.056 3.887 7.173 1.00 0.00 N ATOM 403 CE2 TRP A 33 6.711 3.734 5.857 1.00 0.00 C ATOM 404 CE3 TRP A 33 7.872 3.086 3.829 1.00 0.00 C ATOM 405 CZ2 TRP A 33 5.523 3.920 5.136 1.00 0.00 C ATOM 406 CZ3 TRP A 33 6.691 3.282 3.094 1.00 0.00 C ATOM 407 CH2 TRP A 33 5.504 3.655 3.753 1.00 0.00 C ATOM 0 H TRP A 33 10.890 0.432 4.723 1.00 0.00 H new ATOM 0 HA TRP A 33 10.589 3.064 4.203 1.00 0.00 H new ATOM 0 HB2 TRP A 33 10.024 1.199 6.284 1.00 0.00 H new ATOM 0 HB3 TRP A 33 10.798 2.547 7.092 1.00 0.00 H new ATOM 0 HD1 TRP A 33 8.809 3.408 8.392 1.00 0.00 H new ATOM 0 HE1 TRP A 33 6.446 4.294 7.882 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.772 2.791 3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 4.630 4.264 5.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 6.694 3.146 2.023 1.00 0.00 H new ATOM 0 HH2 TRP A 33 4.581 3.738 3.199 1.00 0.00 H new ATOM 416 N ALA A 34 13.389 2.646 5.881 1.00 0.00 N ATOM 417 CA ALA A 34 14.683 3.244 6.225 1.00 0.00 C ATOM 418 C ALA A 34 15.298 4.076 5.080 1.00 0.00 C ATOM 419 O ALA A 34 16.132 4.964 5.326 1.00 0.00 O ATOM 420 CB ALA A 34 15.642 2.106 6.588 1.00 0.00 C ATOM 0 H ALA A 34 13.373 1.635 6.019 1.00 0.00 H new ATOM 0 HA ALA A 34 14.523 3.931 7.056 1.00 0.00 H new ATOM 0 HB1 ALA A 34 16.616 2.520 6.849 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.244 1.552 7.438 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.750 1.435 5.736 1.00 0.00 H new