USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.183 (180deg=-0.183) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 80:sc= 0.864 USER MOD Single : A 16 SER OG : rot 117:sc= 0.733 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -170:sc= -0.0371 (180deg=-0.231) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.57! K(o=-1.6!,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.795 4.041 -2.646 1.00 0.00 N ATOM 2 CA GLY A 1 8.650 5.385 -2.120 1.00 0.00 C ATOM 3 C GLY A 1 7.392 6.091 -2.600 1.00 0.00 C ATOM 4 O GLY A 1 6.892 6.988 -1.926 1.00 0.00 O ATOM 0 H2 GLY A 1 9.672 3.618 -2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.640 5.341 -1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.520 5.975 -2.407 1.00 0.00 H new ATOM 8 N ILE A 2 6.882 5.700 -3.760 1.00 0.00 N ATOM 9 CA ILE A 2 5.685 6.323 -4.311 1.00 0.00 C ATOM 10 C ILE A 2 4.443 5.534 -3.919 1.00 0.00 C ATOM 11 O ILE A 2 4.346 4.348 -4.217 1.00 0.00 O ATOM 12 CB ILE A 2 5.765 6.413 -5.850 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.088 7.059 -6.273 1.00 0.00 C ATOM 14 CG2 ILE A 2 4.582 7.200 -6.402 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.274 7.152 -7.773 1.00 0.00 C ATOM 0 H ILE A 2 7.276 4.957 -4.337 1.00 0.00 H new ATOM 0 HA ILE A 2 5.620 7.331 -3.900 1.00 0.00 H new ATOM 0 HB ILE A 2 5.724 5.404 -6.261 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.144 8.061 -5.847 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.913 6.486 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.655 7.253 -7.488 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.653 6.702 -6.125 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.591 8.208 -5.988 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.233 7.620 -7.992 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.251 6.152 -8.205 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.471 7.751 -8.203 1.00 0.00 H new ATOM 27 N PRO A 3 3.477 6.172 -3.239 1.00 0.00 N ATOM 28 CA PRO A 3 2.248 5.504 -2.811 1.00 0.00 C ATOM 29 C PRO A 3 1.496 4.868 -3.966 1.00 0.00 C ATOM 30 O PRO A 3 1.231 5.509 -4.981 1.00 0.00 O ATOM 31 CB PRO A 3 1.412 6.631 -2.208 1.00 0.00 C ATOM 32 CG PRO A 3 2.409 7.642 -1.791 1.00 0.00 C ATOM 33 CD PRO A 3 3.503 7.584 -2.823 1.00 0.00 C ATOM 0 HA PRO A 3 2.461 4.689 -2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.711 7.040 -2.936 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.823 6.280 -1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.964 8.636 -1.747 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.797 7.422 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.308 8.256 -3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.470 7.866 -2.405 1.00 0.00 H new ATOM 41 N CYS A 4 1.142 3.608 -3.789 1.00 0.00 N ATOM 42 CA CYS A 4 0.403 2.868 -4.793 1.00 0.00 C ATOM 43 C CYS A 4 -1.050 3.327 -4.823 1.00 0.00 C ATOM 44 O CYS A 4 -1.841 2.873 -5.646 1.00 0.00 O ATOM 45 CB CYS A 4 0.457 1.371 -4.489 1.00 0.00 C ATOM 46 SG CYS A 4 2.137 0.673 -4.491 1.00 0.00 S ATOM 0 H CYS A 4 1.358 3.072 -2.949 1.00 0.00 H new ATOM 0 HA CYS A 4 0.858 3.055 -5.765 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.002 1.192 -3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.147 0.840 -5.225 1.00 0.00 H new ATOM 51 N GLY A 5 -1.400 4.213 -3.894 1.00 0.00 N ATOM 52 CA GLY A 5 -2.760 4.699 -3.808 1.00 0.00 C ATOM 53 C GLY A 5 -3.592 3.830 -2.890 1.00 0.00 C ATOM 54 O GLY A 5 -4.556 4.291 -2.281 1.00 0.00 O ATOM 0 H GLY A 5 -0.762 4.602 -3.199 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.760 5.725 -3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.207 4.716 -4.802 1.00 0.00 H new ATOM 58 N GLU A 6 -3.200 2.567 -2.791 1.00 0.00 N ATOM 59 CA GLU A 6 -3.879 1.611 -1.953 1.00 0.00 C ATOM 60 C GLU A 6 -3.694 1.949 -0.491 1.00 0.00 C ATOM 61 O GLU A 6 -2.602 2.312 -0.046 1.00 0.00 O ATOM 62 CB GLU A 6 -3.340 0.216 -2.200 1.00 0.00 C ATOM 63 CG GLU A 6 -3.543 -0.294 -3.606 1.00 0.00 C ATOM 64 CD GLU A 6 -2.661 -1.490 -3.893 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.427 -1.350 -3.787 1.00 0.00 O ATOM 66 OE2 GLU A 6 -3.195 -2.579 -4.201 1.00 0.00 O ATOM 0 H GLU A 6 -2.400 2.184 -3.294 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.940 1.648 -2.202 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.274 0.207 -1.974 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.819 -0.473 -1.504 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.588 -0.569 -3.748 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.323 0.501 -4.318 1.00 0.00 H new ATOM 73 N SER A 7 -4.761 1.799 0.244 1.00 0.00 N ATOM 74 CA SER A 7 -4.747 2.055 1.668 1.00 0.00 C ATOM 75 C SER A 7 -4.923 0.744 2.420 1.00 0.00 C ATOM 76 O SER A 7 -5.889 0.015 2.197 1.00 0.00 O ATOM 77 CB SER A 7 -5.862 3.022 2.042 1.00 0.00 C ATOM 78 OG SER A 7 -5.991 4.049 1.072 1.00 0.00 O ATOM 0 H SER A 7 -5.665 1.497 -0.120 1.00 0.00 H new ATOM 0 HA SER A 7 -3.792 2.504 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.804 2.480 2.131 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.655 3.462 3.017 1.00 0.00 H new ATOM 0 HG SER A 7 -6.714 4.657 1.333 1.00 0.00 H new ATOM 84 N CYS A 8 -3.999 0.455 3.311 1.00 0.00 N ATOM 85 CA CYS A 8 -4.057 -0.766 4.101 1.00 0.00 C ATOM 86 C CYS A 8 -4.639 -0.475 5.477 1.00 0.00 C ATOM 87 O CYS A 8 -4.132 -0.941 6.497 1.00 0.00 O ATOM 88 CB CYS A 8 -2.663 -1.393 4.217 1.00 0.00 C ATOM 89 SG CYS A 8 -1.335 -0.196 4.579 1.00 0.00 S ATOM 0 H CYS A 8 -3.194 1.049 3.510 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.709 -1.480 3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.680 -2.148 5.003 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.429 -1.908 3.285 1.00 0.00 H new ATOM 94 N VAL A 9 -5.705 0.317 5.494 1.00 0.00 N ATOM 95 CA VAL A 9 -6.359 0.691 6.737 1.00 0.00 C ATOM 96 C VAL A 9 -7.141 -0.479 7.319 1.00 0.00 C ATOM 97 O VAL A 9 -6.987 -0.810 8.494 1.00 0.00 O ATOM 98 CB VAL A 9 -7.310 1.892 6.545 1.00 0.00 C ATOM 99 CG1 VAL A 9 -7.883 2.348 7.880 1.00 0.00 C ATOM 100 CG2 VAL A 9 -6.598 3.039 5.848 1.00 0.00 C ATOM 0 H VAL A 9 -6.134 0.712 4.657 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.569 0.979 7.431 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.137 1.569 5.912 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.550 3.195 7.719 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.440 1.529 8.336 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.070 2.647 8.542 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.288 3.874 5.724 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.747 3.358 6.450 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.248 2.709 4.870 1.00 0.00 H new ATOM 110 N TRP A 10 -7.983 -1.094 6.496 1.00 0.00 N ATOM 111 CA TRP A 10 -8.790 -2.215 6.944 1.00 0.00 C ATOM 112 C TRP A 10 -8.139 -3.540 6.564 1.00 0.00 C ATOM 113 O TRP A 10 -7.980 -4.432 7.395 1.00 0.00 O ATOM 114 CB TRP A 10 -10.201 -2.155 6.351 1.00 0.00 C ATOM 115 CG TRP A 10 -10.888 -0.833 6.525 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.865 -0.518 7.424 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.669 0.340 5.746 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.254 0.791 7.256 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.532 1.338 6.227 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.814 0.635 4.691 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.564 2.619 5.680 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -9.842 1.904 4.144 1.00 0.00 C ATOM 123 CH2 TRP A 10 -10.714 2.883 4.639 1.00 0.00 C ATOM 0 H TRP A 10 -8.122 -0.834 5.519 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.861 -2.148 8.030 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.145 -2.385 5.287 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.810 -2.932 6.814 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.273 -1.196 8.159 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.963 1.275 7.807 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.139 -0.115 4.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.234 3.375 6.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.182 2.145 3.323 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.716 3.865 4.191 1.00 0.00 H new ATOM 134 N ILE A 11 -7.781 -3.663 5.293 1.00 0.00 N ATOM 135 CA ILE A 11 -7.166 -4.869 4.775 1.00 0.00 C ATOM 136 C ILE A 11 -5.916 -4.533 3.970 1.00 0.00 C ATOM 137 O ILE A 11 -5.783 -3.418 3.461 1.00 0.00 O ATOM 138 CB ILE A 11 -8.148 -5.648 3.875 1.00 0.00 C ATOM 139 CG1 ILE A 11 -8.773 -4.717 2.828 1.00 0.00 C ATOM 140 CG2 ILE A 11 -9.224 -6.326 4.714 1.00 0.00 C ATOM 141 CD1 ILE A 11 -9.678 -5.425 1.842 1.00 0.00 C ATOM 0 H ILE A 11 -7.910 -2.929 4.597 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.893 -5.489 5.629 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.592 -6.424 3.349 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.344 -3.942 3.339 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.976 -4.215 2.279 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.906 -6.870 4.060 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.757 -7.022 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.780 -5.572 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -10.082 -4.701 1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -9.107 -6.181 1.302 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.497 -5.903 2.379 1.00 0.00 H new ATOM 153 N PRO A 12 -4.983 -5.491 3.843 1.00 0.00 N ATOM 154 CA PRO A 12 -3.746 -5.292 3.090 1.00 0.00 C ATOM 155 C PRO A 12 -4.010 -5.112 1.599 1.00 0.00 C ATOM 156 O PRO A 12 -4.948 -5.687 1.045 1.00 0.00 O ATOM 157 CB PRO A 12 -2.937 -6.570 3.336 1.00 0.00 C ATOM 158 CG PRO A 12 -3.624 -7.273 4.461 1.00 0.00 C ATOM 159 CD PRO A 12 -5.061 -6.842 4.415 1.00 0.00 C ATOM 0 HA PRO A 12 -3.225 -4.389 3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.910 -7.194 2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.904 -6.336 3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.539 -8.354 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.170 -7.012 5.417 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.662 -7.508 3.796 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.512 -6.835 5.407 1.00 0.00 H new ATOM 167 N CYS A 13 -3.183 -4.300 0.966 1.00 0.00 N ATOM 168 CA CYS A 13 -3.306 -4.008 -0.453 1.00 0.00 C ATOM 169 C CYS A 13 -3.016 -5.236 -1.309 1.00 0.00 C ATOM 170 O CYS A 13 -2.178 -6.067 -0.955 1.00 0.00 O ATOM 171 CB CYS A 13 -2.341 -2.887 -0.797 1.00 0.00 C ATOM 172 SG CYS A 13 -2.460 -1.479 0.352 1.00 0.00 S ATOM 0 H CYS A 13 -2.405 -3.823 1.421 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.332 -3.706 -0.665 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.322 -3.274 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.540 -2.541 -1.811 1.00 0.00 H new ATOM 177 N ILE A 14 -3.704 -5.344 -2.437 1.00 0.00 N ATOM 178 CA ILE A 14 -3.508 -6.469 -3.338 1.00 0.00 C ATOM 179 C ILE A 14 -2.204 -6.324 -4.119 1.00 0.00 C ATOM 180 O ILE A 14 -1.530 -7.315 -4.404 1.00 0.00 O ATOM 181 CB ILE A 14 -4.689 -6.672 -4.326 1.00 0.00 C ATOM 182 CG1 ILE A 14 -4.997 -5.397 -5.135 1.00 0.00 C ATOM 183 CG2 ILE A 14 -5.926 -7.151 -3.578 1.00 0.00 C ATOM 184 CD1 ILE A 14 -5.841 -4.369 -4.404 1.00 0.00 C ATOM 0 H ILE A 14 -4.401 -4.668 -2.749 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.459 -7.354 -2.704 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.390 -7.437 -5.042 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.055 -4.932 -5.427 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.510 -5.681 -6.054 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -6.746 -7.289 -4.282 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -5.708 -8.098 -3.084 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.210 -6.409 -2.832 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.006 -3.507 -5.051 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.801 -4.811 -4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.323 -4.050 -3.500 1.00 0.00 H new ATOM 196 N SER A 15 -1.844 -5.090 -4.464 1.00 0.00 N ATOM 197 CA SER A 15 -0.621 -4.837 -5.215 1.00 0.00 C ATOM 198 C SER A 15 0.625 -4.939 -4.332 1.00 0.00 C ATOM 199 O SER A 15 1.739 -4.669 -4.789 1.00 0.00 O ATOM 200 CB SER A 15 -0.680 -3.463 -5.875 1.00 0.00 C ATOM 201 OG SER A 15 -1.903 -3.286 -6.566 1.00 0.00 O ATOM 0 H SER A 15 -2.381 -4.253 -4.236 1.00 0.00 H new ATOM 0 HA SER A 15 -0.547 -5.606 -5.983 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.570 -2.687 -5.118 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.153 -3.352 -6.569 1.00 0.00 H new ATOM 0 HG SER A 15 -2.607 -3.045 -5.928 1.00 0.00 H new ATOM 207 N SER A 16 0.443 -5.335 -3.074 1.00 0.00 N ATOM 208 CA SER A 16 1.565 -5.478 -2.151 1.00 0.00 C ATOM 209 C SER A 16 2.582 -6.482 -2.692 1.00 0.00 C ATOM 210 O SER A 16 3.788 -6.264 -2.612 1.00 0.00 O ATOM 211 CB SER A 16 1.078 -5.922 -0.771 1.00 0.00 C ATOM 212 OG SER A 16 0.115 -5.020 -0.255 1.00 0.00 O ATOM 0 H SER A 16 -0.467 -5.562 -2.672 1.00 0.00 H new ATOM 0 HA SER A 16 2.048 -4.505 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.646 -6.921 -0.838 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.924 -5.986 -0.087 1.00 0.00 H new ATOM 0 HG SER A 16 -0.740 -5.485 -0.141 1.00 0.00 H new ATOM 218 N ALA A 17 2.080 -7.574 -3.259 1.00 0.00 N ATOM 219 CA ALA A 17 2.936 -8.611 -3.827 1.00 0.00 C ATOM 220 C ALA A 17 3.712 -8.088 -5.032 1.00 0.00 C ATOM 221 O ALA A 17 4.775 -8.601 -5.372 1.00 0.00 O ATOM 222 CB ALA A 17 2.106 -9.825 -4.216 1.00 0.00 C ATOM 0 H ALA A 17 1.081 -7.765 -3.338 1.00 0.00 H new ATOM 0 HA ALA A 17 3.658 -8.907 -3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.757 -10.591 -4.638 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.605 -10.221 -3.333 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.361 -9.534 -4.956 1.00 0.00 H new ATOM 228 N ILE A 18 3.162 -7.066 -5.670 1.00 0.00 N ATOM 229 CA ILE A 18 3.783 -6.458 -6.839 1.00 0.00 C ATOM 230 C ILE A 18 4.957 -5.571 -6.434 1.00 0.00 C ATOM 231 O ILE A 18 5.885 -5.348 -7.211 1.00 0.00 O ATOM 232 CB ILE A 18 2.760 -5.633 -7.650 1.00 0.00 C ATOM 233 CG1 ILE A 18 1.534 -6.490 -7.984 1.00 0.00 C ATOM 234 CG2 ILE A 18 3.392 -5.089 -8.927 1.00 0.00 C ATOM 235 CD1 ILE A 18 0.443 -5.735 -8.714 1.00 0.00 C ATOM 0 H ILE A 18 2.279 -6.636 -5.395 1.00 0.00 H new ATOM 0 HA ILE A 18 4.153 -7.267 -7.468 1.00 0.00 H new ATOM 0 HB ILE A 18 2.442 -4.787 -7.041 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.849 -7.336 -8.595 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.125 -6.899 -7.060 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.652 -4.511 -9.482 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.236 -4.448 -8.671 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.740 -5.918 -9.542 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.391 -6.407 -8.916 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.099 -4.905 -8.097 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.835 -5.349 -9.655 1.00 0.00 H new ATOM 247 N GLY A 19 4.913 -5.070 -5.212 1.00 0.00 N ATOM 248 CA GLY A 19 5.983 -4.220 -4.729 1.00 0.00 C ATOM 249 C GLY A 19 5.526 -3.231 -3.678 1.00 0.00 C ATOM 250 O GLY A 19 6.347 -2.605 -3.008 1.00 0.00 O ATOM 0 H GLY A 19 4.159 -5.235 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.775 -4.843 -4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.414 -3.675 -5.569 1.00 0.00 H new ATOM 254 N CYS A 20 4.218 -3.068 -3.542 1.00 0.00 N ATOM 255 CA CYS A 20 3.672 -2.132 -2.571 1.00 0.00 C ATOM 256 C CYS A 20 3.853 -2.644 -1.146 1.00 0.00 C ATOM 257 O CYS A 20 3.673 -3.824 -0.864 1.00 0.00 O ATOM 258 CB CYS A 20 2.194 -1.875 -2.845 1.00 0.00 C ATOM 259 SG CYS A 20 1.848 -1.335 -4.549 1.00 0.00 S ATOM 0 H CYS A 20 3.518 -3.569 -4.089 1.00 0.00 H new ATOM 0 HA CYS A 20 4.221 -1.196 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.632 -2.786 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.832 -1.115 -2.152 1.00 0.00 H new ATOM 264 N SER A 21 4.207 -1.743 -0.256 1.00 0.00 N ATOM 265 CA SER A 21 4.411 -2.079 1.140 1.00 0.00 C ATOM 266 C SER A 21 3.541 -1.187 2.016 1.00 0.00 C ATOM 267 O SER A 21 3.537 0.035 1.847 1.00 0.00 O ATOM 268 CB SER A 21 5.881 -1.893 1.516 1.00 0.00 C ATOM 269 OG SER A 21 6.738 -2.495 0.563 1.00 0.00 O ATOM 0 H SER A 21 4.362 -0.759 -0.476 1.00 0.00 H new ATOM 0 HA SER A 21 4.134 -3.121 1.297 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.107 -0.829 1.591 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.065 -2.328 2.499 1.00 0.00 H new ATOM 0 HG SER A 21 7.671 -2.358 0.829 1.00 0.00 H new ATOM 275 N CYS A 22 2.812 -1.795 2.941 1.00 0.00 N ATOM 276 CA CYS A 22 1.940 -1.050 3.840 1.00 0.00 C ATOM 277 C CYS A 22 2.764 -0.146 4.752 1.00 0.00 C ATOM 278 O CYS A 22 3.626 -0.617 5.496 1.00 0.00 O ATOM 279 CB CYS A 22 1.093 -2.015 4.677 1.00 0.00 C ATOM 280 SG CYS A 22 -0.077 -1.200 5.814 1.00 0.00 S ATOM 0 H CYS A 22 2.807 -2.804 3.089 1.00 0.00 H new ATOM 0 HA CYS A 22 1.275 -0.427 3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.534 -2.665 4.004 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.759 -2.654 5.257 1.00 0.00 H new ATOM 285 N LYS A 23 2.504 1.153 4.680 1.00 0.00 N ATOM 286 CA LYS A 23 3.218 2.131 5.490 1.00 0.00 C ATOM 287 C LYS A 23 2.253 3.210 5.956 1.00 0.00 C ATOM 288 O LYS A 23 1.700 3.945 5.142 1.00 0.00 O ATOM 289 CB LYS A 23 4.358 2.772 4.686 1.00 0.00 C ATOM 290 CG LYS A 23 5.392 1.780 4.178 1.00 0.00 C ATOM 291 CD LYS A 23 6.442 2.457 3.313 1.00 0.00 C ATOM 292 CE LYS A 23 7.434 1.449 2.751 1.00 0.00 C ATOM 293 NZ LYS A 23 8.122 0.681 3.825 1.00 0.00 N ATOM 0 H LYS A 23 1.798 1.556 4.064 1.00 0.00 H new ATOM 0 HA LYS A 23 3.645 1.622 6.354 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.933 3.306 3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.857 3.513 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.876 1.293 5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.895 0.999 3.603 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.955 2.986 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.974 3.204 3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.912 0.758 2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.176 1.970 2.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.903 0.132 3.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.499 1.340 4.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.445 0.034 4.277 1.00 0.00 H new ATOM 307 N SER A 24 2.053 3.296 7.267 1.00 0.00 N ATOM 308 CA SER A 24 1.151 4.282 7.851 1.00 0.00 C ATOM 309 C SER A 24 -0.256 4.159 7.258 1.00 0.00 C ATOM 310 O SER A 24 -0.922 5.158 6.997 1.00 0.00 O ATOM 311 CB SER A 24 1.710 5.685 7.634 1.00 0.00 C ATOM 312 OG SER A 24 3.006 5.805 8.201 1.00 0.00 O ATOM 0 H SER A 24 2.507 2.690 7.950 1.00 0.00 H new ATOM 0 HA SER A 24 1.075 4.094 8.922 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.754 5.903 6.567 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.042 6.421 8.083 1.00 0.00 H new ATOM 0 HG SER A 24 3.347 6.711 8.049 1.00 0.00 H new ATOM 318 N LYS A 25 -0.682 2.909 7.052 1.00 0.00 N ATOM 319 CA LYS A 25 -1.998 2.586 6.489 1.00 0.00 C ATOM 320 C LYS A 25 -2.086 2.920 4.999 1.00 0.00 C ATOM 321 O LYS A 25 -3.167 2.889 4.412 1.00 0.00 O ATOM 322 CB LYS A 25 -3.123 3.284 7.267 1.00 0.00 C ATOM 323 CG LYS A 25 -3.334 2.734 8.672 1.00 0.00 C ATOM 324 CD LYS A 25 -3.712 1.262 8.637 1.00 0.00 C ATOM 325 CE LYS A 25 -4.163 0.751 9.997 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.056 0.748 10.989 1.00 0.00 N ATOM 0 H LYS A 25 -0.120 2.087 7.273 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.127 1.508 6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.899 4.349 7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.053 3.188 6.706 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.423 2.864 9.257 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.118 3.301 9.173 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.511 1.111 7.911 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.857 0.677 8.296 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.978 1.374 10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.557 -0.260 9.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.408 0.393 11.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.288 0.133 10.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.696 1.716 11.110 1.00 0.00 H new ATOM 340 N VAL A 26 -0.944 3.193 4.384 1.00 0.00 N ATOM 341 CA VAL A 26 -0.888 3.488 2.959 1.00 0.00 C ATOM 342 C VAL A 26 0.202 2.642 2.315 1.00 0.00 C ATOM 343 O VAL A 26 1.333 2.623 2.780 1.00 0.00 O ATOM 344 CB VAL A 26 -0.580 4.976 2.675 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.730 5.282 1.191 1.00 0.00 C ATOM 346 CG2 VAL A 26 -1.463 5.897 3.500 1.00 0.00 C ATOM 0 H VAL A 26 -0.038 3.216 4.853 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.869 3.259 2.543 1.00 0.00 H new ATOM 0 HB VAL A 26 0.454 5.159 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.509 6.334 1.012 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.037 4.664 0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.751 5.067 0.877 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.218 6.935 3.274 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.509 5.710 3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.296 5.708 4.560 1.00 0.00 H new ATOM 356 N CYS A 27 -0.129 1.938 1.257 1.00 0.00 N ATOM 357 CA CYS A 27 0.853 1.105 0.582 1.00 0.00 C ATOM 358 C CYS A 27 1.683 1.927 -0.402 1.00 0.00 C ATOM 359 O CYS A 27 1.144 2.565 -1.304 1.00 0.00 O ATOM 360 CB CYS A 27 0.164 -0.064 -0.120 1.00 0.00 C ATOM 361 SG CYS A 27 -0.568 -1.264 1.035 1.00 0.00 S ATOM 0 H CYS A 27 -1.061 1.922 0.844 1.00 0.00 H new ATOM 0 HA CYS A 27 1.535 0.700 1.330 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.617 0.323 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.888 -0.575 -0.755 1.00 0.00 H new ATOM 366 N TYR A 28 2.999 1.906 -0.216 1.00 0.00 N ATOM 367 CA TYR A 28 3.923 2.635 -1.070 1.00 0.00 C ATOM 368 C TYR A 28 4.750 1.659 -1.889 1.00 0.00 C ATOM 369 O TYR A 28 5.027 0.548 -1.446 1.00 0.00 O ATOM 370 CB TYR A 28 4.882 3.495 -0.249 1.00 0.00 C ATOM 371 CG TYR A 28 4.253 4.653 0.500 1.00 0.00 C ATOM 372 CD1 TYR A 28 3.276 4.459 1.462 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.669 5.946 0.252 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.731 5.523 2.154 1.00 0.00 C ATOM 375 CE2 TYR A 28 4.129 7.020 0.934 1.00 0.00 C ATOM 376 CZ TYR A 28 3.161 6.801 1.887 1.00 0.00 C ATOM 377 OH TYR A 28 2.619 7.864 2.572 1.00 0.00 O ATOM 0 H TYR A 28 3.453 1.382 0.532 1.00 0.00 H new ATOM 0 HA TYR A 28 3.328 3.278 -1.719 1.00 0.00 H new ATOM 0 HB2 TYR A 28 5.389 2.853 0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.647 3.891 -0.917 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.934 3.457 1.675 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.433 6.122 -0.491 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.970 5.352 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.464 8.024 0.720 1.00 0.00 H new ATOM 0 HH TYR A 28 3.033 8.697 2.264 1.00 0.00 H new ATOM 387 N ARG A 29 5.167 2.090 -3.057 1.00 0.00 N ATOM 388 CA ARG A 29 5.992 1.276 -3.934 1.00 0.00 C ATOM 389 C ARG A 29 7.211 2.079 -4.345 1.00 0.00 C ATOM 390 O ARG A 29 7.089 3.073 -5.059 1.00 0.00 O ATOM 391 CB ARG A 29 5.209 0.848 -5.174 1.00 0.00 C ATOM 392 CG ARG A 29 5.919 -0.190 -6.027 1.00 0.00 C ATOM 393 CD ARG A 29 5.143 -0.489 -7.302 1.00 0.00 C ATOM 394 NE ARG A 29 3.745 -0.836 -7.033 1.00 0.00 N ATOM 395 CZ ARG A 29 2.869 -1.202 -7.971 1.00 0.00 C ATOM 396 NH1 ARG A 29 3.253 -1.306 -9.240 1.00 0.00 N ATOM 397 NH2 ARG A 29 1.611 -1.468 -7.635 1.00 0.00 N ATOM 0 H ARG A 29 4.947 3.013 -3.430 1.00 0.00 H new ATOM 0 HA ARG A 29 6.299 0.376 -3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.244 0.448 -4.862 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.007 1.728 -5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.916 0.168 -6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.047 -1.108 -5.454 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.180 0.380 -7.959 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.623 -1.311 -7.833 1.00 0.00 H new ATOM 0 HE ARG A 29 3.421 -0.795 -6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.219 -1.106 -9.499 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.581 -1.586 -9.955 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.316 -1.392 -6.661 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.940 -1.748 -8.351 1.00 0.00 H new ATOM 411 N ASN A 30 8.377 1.656 -3.871 1.00 0.00 N ATOM 412 CA ASN A 30 9.635 2.342 -4.166 1.00 0.00 C ATOM 413 C ASN A 30 9.556 3.804 -3.712 1.00 0.00 C ATOM 414 O ASN A 30 10.167 4.690 -4.301 1.00 0.00 O ATOM 415 CB ASN A 30 9.958 2.251 -5.667 1.00 0.00 C ATOM 416 CG ASN A 30 11.424 2.505 -6.000 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.812 2.479 -7.165 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.253 2.739 -4.991 1.00 0.00 N ATOM 0 H ASN A 30 8.480 0.834 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 30 10.440 1.853 -3.617 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.680 1.261 -6.029 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.343 2.972 -6.205 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.243 2.904 -5.172 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.900 2.754 -4.034 1.00 0.00 H new TER 425 ASN A 30