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= -1.14 X(o=-1.1,f=-0.8) USER MOD Set 1.2: A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= 0.363 K(o=0.36,f=-1.3) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.0701 K(o=-0.07,f=-1.2) USER MOD Single : A 32 ASN : amide:sc= 0.949 K(o=0.95,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -15.229 -0.330 -5.988 1.00 0.00 N ATOM 82 CA VAL A 7 -14.488 0.329 -4.884 1.00 0.00 C ATOM 83 C VAL A 7 -15.178 0.230 -3.513 1.00 0.00 C ATOM 84 O VAL A 7 -16.138 0.953 -3.228 1.00 0.00 O ATOM 85 CB VAL A 7 -14.079 1.768 -5.237 1.00 0.00 C ATOM 86 CG1 VAL A 7 -12.781 1.802 -6.047 1.00 0.00 C ATOM 87 CG2 VAL A 7 -15.129 2.519 -6.062 1.00 0.00 C ATOM 0 HA VAL A 7 -13.569 -0.247 -4.773 1.00 0.00 H new ATOM 0 HB VAL A 7 -13.960 2.257 -4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.523 2.836 -6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.978 1.349 -5.466 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.916 1.246 -6.975 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -14.772 3.527 -6.274 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -15.301 1.991 -7.000 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -16.062 2.574 -5.500 1.00 0.00 H new ATOM 97 N HIS A 8 -14.672 -0.675 -2.674 1.00 0.00 N ATOM 98 CA HIS A 8 -15.066 -0.951 -1.292 1.00 0.00 C ATOM 99 C HIS A 8 -13.807 -1.285 -0.484 1.00 0.00 C ATOM 100 O HIS A 8 -13.050 -2.165 -0.876 1.00 0.00 O ATOM 101 CB HIS A 8 -16.052 -2.149 -1.202 1.00 0.00 C ATOM 102 CG HIS A 8 -16.640 -2.645 -2.500 1.00 0.00 C ATOM 103 ND1 HIS A 8 -15.959 -3.368 -3.483 1.00 0.00 N ATOM 104 CD2 HIS A 8 -17.950 -2.551 -2.868 1.00 0.00 C ATOM 105 CE1 HIS A 8 -16.854 -3.668 -4.435 1.00 0.00 C ATOM 106 NE2 HIS A 8 -18.073 -3.192 -4.090 1.00 0.00 N ATOM 0 H HIS A 8 -13.911 -1.286 -2.970 1.00 0.00 H new ATOM 0 HA HIS A 8 -15.569 -0.069 -0.896 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -15.534 -2.980 -0.724 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -16.873 -1.865 -0.544 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -14.970 -3.619 -3.477 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -18.741 -2.069 -2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -16.635 -4.210 -5.343 1.00 0.00 H new ATOM 113 N CYS A 9 -13.565 -0.644 0.665 1.00 0.00 N ATOM 114 CA CYS A 9 -12.418 -0.920 1.570 1.00 0.00 C ATOM 115 C CYS A 9 -12.381 -2.420 1.956 1.00 0.00 C ATOM 116 O CYS A 9 -11.328 -3.000 2.229 1.00 0.00 O ATOM 117 CB CYS A 9 -12.560 -0.183 2.923 1.00 0.00 C ATOM 118 SG CYS A 9 -12.177 1.584 3.120 1.00 0.00 S ATOM 0 H CYS A 9 -14.170 0.101 1.010 1.00 0.00 H new ATOM 0 HA CYS A 9 -11.531 -0.596 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -13.594 -0.315 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.934 -0.719 3.637 1.00 0.00 H new ATOM 121 N GLY A 10 -13.581 -2.987 2.111 1.00 0.00 N ATOM 122 CA GLY A 10 -13.936 -4.200 2.849 1.00 0.00 C ATOM 123 C GLY A 10 -15.310 -4.020 3.527 1.00 0.00 C ATOM 124 O GLY A 10 -16.132 -4.936 3.540 1.00 0.00 O ATOM 0 H GLY A 10 -14.406 -2.567 1.682 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.964 -5.053 2.171 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.176 -4.415 3.600 1.00 0.00 H new ATOM 128 N LYS A 11 -15.558 -2.801 4.034 1.00 0.00 N ATOM 129 CA LYS A 11 -16.854 -2.267 4.518 1.00 0.00 C ATOM 130 C LYS A 11 -17.145 -0.844 3.978 1.00 0.00 C ATOM 131 O LYS A 11 -18.167 -0.652 3.324 1.00 0.00 O ATOM 132 CB LYS A 11 -16.944 -2.306 6.073 1.00 0.00 C ATOM 133 CG LYS A 11 -16.925 -3.713 6.702 1.00 0.00 C ATOM 134 CD LYS A 11 -18.195 -4.533 6.416 1.00 0.00 C ATOM 135 CE LYS A 11 -18.091 -5.971 6.965 1.00 0.00 C ATOM 136 NZ LYS A 11 -18.096 -6.035 8.444 1.00 0.00 N ATOM 0 H LYS A 11 -14.812 -2.112 4.125 1.00 0.00 H new ATOM 0 HA LYS A 11 -17.628 -2.924 4.120 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -16.112 -1.732 6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -17.861 -1.802 6.380 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.059 -4.258 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.799 -3.618 7.781 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.056 -4.036 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.370 -4.567 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.923 -6.561 6.580 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.176 -6.430 6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.024 -7.027 8.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.287 -5.498 8.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.980 -5.625 8.806 1.00 0.00 H new ATOM 142 N HIS A 12 -16.233 0.104 4.239 1.00 0.00 N ATOM 143 CA HIS A 12 -16.211 1.479 3.682 1.00 0.00 C ATOM 144 C HIS A 12 -15.741 1.474 2.195 1.00 0.00 C ATOM 145 O HIS A 12 -15.958 0.494 1.478 1.00 0.00 O ATOM 146 CB HIS A 12 -15.408 2.374 4.650 1.00 0.00 C ATOM 147 CG HIS A 12 -15.534 3.862 4.417 1.00 0.00 C ATOM 148 ND1 HIS A 12 -16.705 4.595 4.426 1.00 0.00 N ATOM 149 CD2 HIS A 12 -14.495 4.724 4.210 1.00 0.00 C ATOM 150 CE1 HIS A 12 -16.377 5.884 4.197 1.00 0.00 C ATOM 151 NE2 HIS A 12 -15.032 5.988 4.078 1.00 0.00 N ATOM 0 H HIS A 12 -15.452 -0.067 4.872 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.209 1.912 3.621 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -15.728 2.155 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -14.355 2.101 4.581 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.448 4.464 4.159 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.077 6.703 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -14.508 6.849 3.919 1.00 0.00 H new ATOM 158 N SER A 13 -15.130 2.546 1.671 1.00 0.00 N ATOM 159 CA SER A 13 -15.062 2.867 0.218 1.00 0.00 C ATOM 160 C SER A 13 -13.780 2.508 -0.566 1.00 0.00 C ATOM 161 O SER A 13 -13.745 2.635 -1.790 1.00 0.00 O ATOM 162 CB SER A 13 -15.235 4.387 0.086 1.00 0.00 C ATOM 163 OG SER A 13 -16.317 4.854 0.883 1.00 0.00 O ATOM 0 H SER A 13 -14.654 3.238 2.251 1.00 0.00 H new ATOM 0 HA SER A 13 -15.838 2.241 -0.223 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.315 4.888 0.388 1.00 0.00 H new ATOM 0 HB3 SER A 13 -15.411 4.646 -0.958 1.00 0.00 H new ATOM 0 HG SER A 13 -16.403 5.825 0.781 1.00 0.00 H new ATOM 167 N CYS A 14 -12.694 2.129 0.120 1.00 0.00 N ATOM 168 CA CYS A 14 -11.328 2.496 -0.271 1.00 0.00 C ATOM 169 C CYS A 14 -10.468 1.484 -1.052 1.00 0.00 C ATOM 170 O CYS A 14 -9.260 1.689 -1.167 1.00 0.00 O ATOM 171 CB CYS A 14 -10.592 3.038 0.967 1.00 0.00 C ATOM 172 SG CYS A 14 -10.323 1.888 2.358 1.00 0.00 S ATOM 0 H CYS A 14 -12.739 1.558 0.964 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.472 3.254 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.619 3.409 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -11.151 3.895 1.342 1.00 0.00 H new ATOM 175 N THR A 15 -11.030 0.400 -1.586 1.00 0.00 N ATOM 176 CA THR A 15 -10.269 -0.642 -2.295 1.00 0.00 C ATOM 177 C THR A 15 -10.959 -1.078 -3.581 1.00 0.00 C ATOM 178 O THR A 15 -12.106 -1.511 -3.554 1.00 0.00 O ATOM 179 CB THR A 15 -9.975 -1.814 -1.328 1.00 0.00 C ATOM 180 OG1 THR A 15 -8.729 -1.568 -0.724 1.00 0.00 O ATOM 181 CG2 THR A 15 -9.931 -3.210 -1.944 1.00 0.00 C ATOM 0 H THR A 15 -12.032 0.214 -1.541 1.00 0.00 H new ATOM 0 HA THR A 15 -9.312 -0.230 -2.616 1.00 0.00 H new ATOM 0 HB THR A 15 -10.815 -1.835 -0.634 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.517 -2.296 -0.103 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.717 -3.944 -1.167 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.894 -3.436 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.150 -3.248 -2.704 1.00 0.00 H new ATOM 189 N VAL A 16 -10.279 -1.022 -4.733 1.00 0.00 N ATOM 190 CA VAL A 16 -10.731 -1.455 -6.088 1.00 0.00 C ATOM 191 C VAL A 16 -10.859 -2.993 -6.219 1.00 0.00 C ATOM 192 O VAL A 16 -10.601 -3.594 -7.265 1.00 0.00 O ATOM 193 CB VAL A 16 -9.778 -0.905 -7.182 1.00 0.00 C ATOM 194 CG1 VAL A 16 -10.468 -0.813 -8.545 1.00 0.00 C ATOM 195 CG2 VAL A 16 -9.217 0.497 -6.872 1.00 0.00 C ATOM 0 H VAL A 16 -9.330 -0.649 -4.759 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.728 -1.039 -6.229 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.959 -1.624 -7.200 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.766 -0.423 -9.283 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -10.803 -1.804 -8.851 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -11.327 -0.146 -8.474 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.560 0.813 -7.682 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.040 1.205 -6.775 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.654 0.465 -5.939 1.00 0.00 H new ATOM 205 N ASP A 17 -11.136 -3.680 -5.112 1.00 0.00 N ATOM 206 CA ASP A 17 -10.900 -5.109 -4.825 1.00 0.00 C ATOM 207 C ASP A 17 -9.422 -5.583 -4.991 1.00 0.00 C ATOM 208 O ASP A 17 -9.118 -6.728 -4.668 1.00 0.00 O ATOM 209 CB ASP A 17 -11.937 -5.997 -5.552 1.00 0.00 C ATOM 210 CG ASP A 17 -13.409 -5.649 -5.240 1.00 0.00 C ATOM 211 OD1 ASP A 17 -13.715 -5.133 -4.124 1.00 0.00 O ATOM 212 OD2 ASP A 17 -14.300 -5.921 -6.084 1.00 0.00 O ATOM 0 H ASP A 17 -11.571 -3.215 -4.315 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.062 -5.234 -3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.777 -5.914 -6.627 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -11.758 -7.038 -5.282 1.00 0.00 H new ATOM 215 N TRP A 18 -8.486 -4.726 -5.419 1.00 0.00 N ATOM 216 CA TRP A 18 -7.036 -4.979 -5.584 1.00 0.00 C ATOM 217 C TRP A 18 -6.123 -4.241 -4.581 1.00 0.00 C ATOM 218 O TRP A 18 -4.883 -4.241 -4.710 1.00 0.00 O ATOM 219 CB TRP A 18 -6.636 -4.928 -7.075 1.00 0.00 C ATOM 220 CG TRP A 18 -6.079 -3.694 -7.722 1.00 0.00 C ATOM 221 CD1 TRP A 18 -5.377 -3.708 -8.881 1.00 0.00 C ATOM 222 CD2 TRP A 18 -6.008 -2.339 -7.231 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.829 -2.455 -9.099 1.00 0.00 N ATOM 224 CE2 TRP A 18 -5.122 -1.601 -8.060 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.568 -1.670 -6.127 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.720 -0.291 -7.755 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.119 -0.409 -5.758 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.197 0.282 -6.564 1.00 0.00 C ATOM 0 H TRP A 18 -8.731 -3.771 -5.679 1.00 0.00 H new ATOM 0 HA TRP A 18 -6.842 -6.006 -5.276 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -5.900 -5.718 -7.227 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.523 -5.205 -7.645 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.263 -4.562 -9.532 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.281 -2.199 -9.920 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.356 -2.143 -5.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.065 0.259 -8.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.480 0.044 -4.846 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.853 1.261 -6.265 1.00 0.00 H new ATOM 237 N GLY A 19 -6.706 -3.614 -3.551 1.00 0.00 N ATOM 238 CA GLY A 19 -5.993 -2.909 -2.487 1.00 0.00 C ATOM 239 C GLY A 19 -5.066 -3.812 -1.662 1.00 0.00 C ATOM 240 O GLY A 19 -4.135 -3.331 -1.045 1.00 0.00 O ATOM 0 H GLY A 19 -7.719 -3.585 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.404 -2.105 -2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.720 -2.444 -1.821 1.00 0.00 H new ATOM 244 N THR A 20 -5.284 -5.129 -1.701 1.00 0.00 N ATOM 245 CA THR A 20 -4.339 -6.139 -1.206 1.00 0.00 C ATOM 246 C THR A 20 -3.000 -6.110 -1.983 1.00 0.00 C ATOM 247 O THR A 20 -1.943 -6.184 -1.361 1.00 0.00 O ATOM 248 CB THR A 20 -5.005 -7.526 -1.198 1.00 0.00 C ATOM 249 OG1 THR A 20 -4.167 -8.503 -0.612 1.00 0.00 O ATOM 250 CG2 THR A 20 -5.423 -8.067 -2.568 1.00 0.00 C ATOM 0 H THR A 20 -6.138 -5.533 -2.085 1.00 0.00 H new ATOM 0 HA THR A 20 -4.078 -5.898 -0.176 1.00 0.00 H new ATOM 0 HB THR A 20 -5.909 -7.354 -0.614 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.621 -9.372 -0.622 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.881 -9.049 -2.447 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.141 -7.385 -3.025 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.545 -8.153 -3.209 1.00 0.00 H new ATOM 258 N ALA A 21 -3.020 -5.911 -3.305 1.00 0.00 N ATOM 259 CA ALA A 21 -1.865 -5.788 -4.189 1.00 0.00 C ATOM 260 C ALA A 21 -1.071 -4.492 -3.906 1.00 0.00 C ATOM 261 O ALA A 21 0.110 -4.556 -3.524 1.00 0.00 O ATOM 262 CB ALA A 21 -2.324 -5.837 -5.655 1.00 0.00 C ATOM 0 H ALA A 21 -3.900 -5.827 -3.814 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.196 -6.627 -3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.458 -5.745 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.826 -6.785 -5.848 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.014 -5.016 -5.848 1.00 0.00 H new ATOM 268 N ILE A 22 -1.718 -3.320 -4.055 1.00 0.00 N ATOM 269 CA ILE A 22 -1.010 -2.045 -3.769 1.00 0.00 C ATOM 270 C ILE A 22 -0.576 -1.919 -2.309 1.00 0.00 C ATOM 271 O ILE A 22 0.513 -1.422 -2.033 1.00 0.00 O ATOM 272 CB ILE A 22 -1.816 -0.786 -4.163 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.238 -0.764 -3.566 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.843 -0.666 -5.704 1.00 0.00 C ATOM 275 CD1 ILE A 22 -3.845 0.650 -3.428 1.00 0.00 C ATOM 0 H ILE A 22 -2.687 -3.222 -4.358 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.123 -2.093 -4.400 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.314 0.082 -3.737 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.893 -1.369 -4.194 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.215 -1.235 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.410 0.220 -5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.823 -0.582 -6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.315 -1.552 -6.130 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.845 0.577 -3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -3.215 1.254 -2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.904 1.118 -4.411 1.00 0.00 H new ATOM 285 N GLY A 23 -1.403 -2.411 -1.380 1.00 0.00 N ATOM 286 CA GLY A 23 -1.114 -2.451 0.057 1.00 0.00 C ATOM 287 C GLY A 23 0.150 -3.260 0.396 1.00 0.00 C ATOM 288 O GLY A 23 1.037 -2.762 1.092 1.00 0.00 O ATOM 0 H GLY A 23 -2.316 -2.802 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.996 -1.432 0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.966 -2.883 0.581 1.00 0.00 H new ATOM 292 N ASN A 24 0.251 -4.482 -0.140 1.00 0.00 N ATOM 293 CA ASN A 24 1.424 -5.350 0.000 1.00 0.00 C ATOM 294 C ASN A 24 2.689 -4.682 -0.590 1.00 0.00 C ATOM 295 O ASN A 24 3.724 -4.638 0.074 1.00 0.00 O ATOM 296 CB ASN A 24 1.134 -6.716 -0.643 1.00 0.00 C ATOM 297 CG ASN A 24 2.329 -7.659 -0.551 1.00 0.00 C ATOM 298 OD1 ASN A 24 3.088 -7.828 -1.487 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.529 -8.271 0.595 1.00 0.00 N ATOM 0 H ASN A 24 -0.495 -4.902 -0.694 1.00 0.00 H new ATOM 0 HA ASN A 24 1.627 -5.510 1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.274 -7.172 -0.152 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.865 -6.574 -1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.328 -8.896 0.707 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.886 -8.121 1.372 1.00 0.00 H new ATOM 304 N ILE A 25 2.607 -4.124 -1.803 1.00 0.00 N ATOM 305 CA ILE A 25 3.699 -3.397 -2.457 1.00 0.00 C ATOM 306 C ILE A 25 4.146 -2.175 -1.633 1.00 0.00 C ATOM 307 O ILE A 25 5.343 -1.989 -1.394 1.00 0.00 O ATOM 308 CB ILE A 25 3.276 -3.018 -3.894 1.00 0.00 C ATOM 309 CG1 ILE A 25 3.277 -4.292 -4.777 1.00 0.00 C ATOM 310 CG2 ILE A 25 4.191 -1.932 -4.508 1.00 0.00 C ATOM 311 CD1 ILE A 25 2.538 -4.150 -6.109 1.00 0.00 C ATOM 0 H ILE A 25 1.760 -4.167 -2.370 1.00 0.00 H new ATOM 0 HA ILE A 25 4.572 -4.047 -2.518 1.00 0.00 H new ATOM 0 HB ILE A 25 2.272 -2.595 -3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.310 -4.576 -4.979 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.826 -5.108 -4.213 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.853 -1.700 -5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.149 -1.032 -3.895 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.217 -2.298 -4.544 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.592 -5.091 -6.657 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.494 -3.899 -5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.000 -3.359 -6.699 1.00 0.00 H new ATOM 321 N GLY A 26 3.206 -1.367 -1.124 1.00 0.00 N ATOM 322 CA GLY A 26 3.510 -0.188 -0.300 1.00 0.00 C ATOM 323 C GLY A 26 4.199 -0.507 1.025 1.00 0.00 C ATOM 324 O GLY A 26 5.099 0.227 1.444 1.00 0.00 O ATOM 0 H GLY A 26 2.208 -1.513 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.146 0.487 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.582 0.346 -0.094 1.00 0.00 H new ATOM 328 N ASN A 27 3.831 -1.622 1.669 1.00 0.00 N ATOM 329 CA ASN A 27 4.478 -2.048 2.910 1.00 0.00 C ATOM 330 C ASN A 27 5.742 -2.915 2.722 1.00 0.00 C ATOM 331 O ASN A 27 6.620 -2.884 3.574 1.00 0.00 O ATOM 332 CB ASN A 27 3.429 -2.649 3.874 1.00 0.00 C ATOM 333 CG ASN A 27 2.933 -1.578 4.853 1.00 0.00 C ATOM 334 OD1 ASN A 27 3.055 -1.711 6.068 1.00 0.00 O ATOM 335 ND2 ASN A 27 2.413 -0.483 4.349 1.00 0.00 N ATOM 0 H ASN A 27 3.088 -2.243 1.349 1.00 0.00 H new ATOM 0 HA ASN A 27 4.888 -1.154 3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.589 -3.049 3.306 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.866 -3.481 4.425 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.106 0.267 4.968 1.00 0.00 H new ATOM 0 HD22 ASN A 27 2.316 -0.383 3.339 1.00 0.00 H new ATOM 340 N ASN A 28 5.914 -3.564 1.571 1.00 0.00 N ATOM 341 CA ASN A 28 7.234 -4.041 1.116 1.00 0.00 C ATOM 342 C ASN A 28 8.208 -2.854 0.989 1.00 0.00 C ATOM 343 O ASN A 28 9.276 -2.840 1.614 1.00 0.00 O ATOM 344 CB ASN A 28 7.064 -4.856 -0.184 1.00 0.00 C ATOM 345 CG ASN A 28 8.362 -5.535 -0.603 1.00 0.00 C ATOM 346 OD1 ASN A 28 9.374 -4.900 -0.883 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.387 -6.845 -0.707 1.00 0.00 N ATOM 0 H ASN A 28 5.153 -3.776 0.926 1.00 0.00 H new ATOM 0 HA ASN A 28 7.677 -4.714 1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.290 -5.610 -0.041 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.724 -4.198 -0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.237 -7.316 -1.016 1.00 0.00 H new ATOM 0 HD22 ASN A 28 7.556 -7.391 -0.479 1.00 0.00 H new ATOM 352 N ALA A 29 7.787 -1.797 0.279 1.00 0.00 N ATOM 353 CA ALA A 29 8.500 -0.517 0.202 1.00 0.00 C ATOM 354 C ALA A 29 8.746 0.142 1.566 1.00 0.00 C ATOM 355 O ALA A 29 9.762 0.812 1.716 1.00 0.00 O ATOM 356 CB ALA A 29 7.766 0.413 -0.761 1.00 0.00 C ATOM 0 H ALA A 29 6.926 -1.810 -0.267 1.00 0.00 H new ATOM 0 HA ALA A 29 9.499 -0.723 -0.183 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.293 1.365 -0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.729 -0.043 -1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.751 0.582 -0.401 1.00 0.00 H new ATOM 362 N ALA A 30 7.911 -0.118 2.589 1.00 0.00 N ATOM 363 CA ALA A 30 8.069 0.387 3.947 1.00 0.00 C ATOM 364 C ALA A 30 8.630 -0.597 4.993 1.00 0.00 C ATOM 365 O ALA A 30 8.670 -0.273 6.178 1.00 0.00 O ATOM 366 CB ALA A 30 6.724 0.975 4.408 1.00 0.00 C ATOM 0 H ALA A 30 7.084 -0.705 2.480 1.00 0.00 H new ATOM 0 HA ALA A 30 8.849 1.146 3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.823 1.358 5.424 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.434 1.787 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.961 0.197 4.387 1.00 0.00 H new ATOM 372 N ALA A 31 9.140 -1.760 4.578 1.00 0.00 N ATOM 373 CA ALA A 31 10.240 -2.450 5.275 1.00 0.00 C ATOM 374 C ALA A 31 11.619 -2.219 4.623 1.00 0.00 C ATOM 375 O ALA A 31 12.638 -2.361 5.301 1.00 0.00 O ATOM 376 CB ALA A 31 9.932 -3.944 5.371 1.00 0.00 C ATOM 0 H ALA A 31 8.805 -2.253 3.750 1.00 0.00 H new ATOM 0 HA ALA A 31 10.305 -2.019 6.274 1.00 0.00 H new ATOM 0 HB1 ALA A 31 10.747 -4.451 5.887 1.00 0.00 H new ATOM 0 HB2 ALA A 31 9.005 -4.090 5.926 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.823 -4.358 4.369 1.00 0.00 H new ATOM 382 N ASN A 32 11.662 -1.803 3.354 1.00 0.00 N ATOM 383 CA ASN A 32 12.824 -1.178 2.764 1.00 0.00 C ATOM 384 C ASN A 32 13.037 0.211 3.384 1.00 0.00 C ATOM 385 O ASN A 32 14.125 0.462 3.869 1.00 0.00 O ATOM 386 CB ASN A 32 12.664 -1.165 1.233 1.00 0.00 C ATOM 387 CG ASN A 32 12.887 -2.514 0.585 1.00 0.00 C ATOM 388 OD1 ASN A 32 13.966 -2.799 0.098 1.00 0.00 O ATOM 389 ND2 ASN A 32 11.887 -3.359 0.516 1.00 0.00 N ATOM 0 H ASN A 32 10.877 -1.897 2.710 1.00 0.00 H new ATOM 0 HA ASN A 32 13.730 -1.744 2.979 1.00 0.00 H new ATOM 0 HB2 ASN A 32 11.662 -0.814 0.985 1.00 0.00 H new ATOM 0 HB3 ASN A 32 13.367 -0.448 0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.011 -4.259 0.053 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.985 -3.116 0.925 1.00 0.00 H new ATOM 394 N TRP A 33 11.957 1.034 3.450 1.00 0.00 N ATOM 395 CA TRP A 33 11.726 2.358 4.077 1.00 0.00 C ATOM 396 C TRP A 33 12.935 3.278 4.218 1.00 0.00 C ATOM 397 O TRP A 33 13.030 4.302 3.538 1.00 0.00 O ATOM 398 CB TRP A 33 10.990 2.210 5.428 1.00 0.00 C ATOM 399 CG TRP A 33 9.918 3.219 5.732 1.00 0.00 C ATOM 400 CD1 TRP A 33 9.695 3.704 6.976 1.00 0.00 C ATOM 401 CD2 TRP A 33 8.864 3.791 4.886 1.00 0.00 C ATOM 402 NE1 TRP A 33 8.570 4.493 6.984 1.00 0.00 N ATOM 403 CE2 TRP A 33 7.967 4.511 5.743 1.00 0.00 C ATOM 404 CE3 TRP A 33 8.492 3.674 3.530 1.00 0.00 C ATOM 405 CZ2 TRP A 33 6.754 5.036 5.285 1.00 0.00 C ATOM 406 CZ3 TRP A 33 7.275 4.209 3.062 1.00 0.00 C ATOM 407 CH2 TRP A 33 6.404 4.858 3.937 1.00 0.00 C ATOM 0 H TRP A 33 11.097 0.732 2.992 1.00 0.00 H new ATOM 0 HA TRP A 33 11.096 2.873 3.351 1.00 0.00 H new ATOM 0 HB2 TRP A 33 10.541 1.217 5.463 1.00 0.00 H new ATOM 0 HB3 TRP A 33 11.732 2.253 6.225 1.00 0.00 H new ATOM 0 HD1 TRP A 33 10.313 3.500 7.838 1.00 0.00 H new ATOM 0 HE1 TRP A 33 8.226 4.999 7.800 1.00 0.00 H new ATOM 0 HE3 TRP A 33 9.150 3.167 2.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 6.098 5.569 5.957 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.015 4.116 2.018 1.00 0.00 H new ATOM 0 HH2 TRP A 33 5.455 5.226 3.576 1.00 0.00 H new ATOM 416 N ALA A 34 13.885 2.875 5.054 1.00 0.00 N ATOM 417 CA ALA A 34 15.244 3.415 5.147 1.00 0.00 C ATOM 418 C ALA A 34 15.964 3.478 3.781 1.00 0.00 C ATOM 419 O ALA A 34 16.833 4.322 3.560 1.00 0.00 O ATOM 420 CB ALA A 34 16.003 2.476 6.085 1.00 0.00 C ATOM 0 H ALA A 34 13.723 2.122 5.723 1.00 0.00 H new ATOM 0 HA ALA A 34 15.206 4.442 5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 34 17.029 2.825 6.197 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.516 2.463 7.060 1.00 0.00 H new ATOM 0 HB3 ALA A 34 16.006 1.469 5.668 1.00 0.00 H new