USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=6 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= -0.197 (180deg=-0.197) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 83:sc= 1.24 USER MOD Single : A 16 SER OG : rot -110:sc= 1.26 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -1.7! K(o=-1.7!,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.949 5.062 0.262 1.00 0.00 N ATOM 2 CA GLY A 1 8.492 6.419 0.493 1.00 0.00 C ATOM 3 C GLY A 1 7.446 6.882 -0.507 1.00 0.00 C ATOM 4 O GLY A 1 6.641 7.758 -0.200 1.00 0.00 O ATOM 0 H2 GLY A 1 9.660 4.809 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.078 6.489 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.347 7.094 0.452 1.00 0.00 H new ATOM 8 N ILE A 2 7.452 6.304 -1.700 1.00 0.00 N ATOM 9 CA ILE A 2 6.493 6.683 -2.731 1.00 0.00 C ATOM 10 C ILE A 2 5.310 5.726 -2.735 1.00 0.00 C ATOM 11 O ILE A 2 5.492 4.518 -2.854 1.00 0.00 O ATOM 12 CB ILE A 2 7.152 6.693 -4.131 1.00 0.00 C ATOM 13 CG1 ILE A 2 8.347 7.654 -4.155 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.140 7.072 -5.206 1.00 0.00 C ATOM 15 CD1 ILE A 2 7.990 9.089 -3.821 1.00 0.00 C ATOM 0 H ILE A 2 8.107 5.573 -1.978 1.00 0.00 H new ATOM 0 HA ILE A 2 6.144 7.690 -2.502 1.00 0.00 H new ATOM 0 HB ILE A 2 7.512 5.686 -4.344 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.097 7.303 -3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.804 7.625 -5.144 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.628 7.072 -6.181 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.324 6.349 -5.208 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.744 8.066 -4.999 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.888 9.706 -3.859 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.264 9.461 -4.544 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.561 9.134 -2.820 1.00 0.00 H new ATOM 27 N PRO A 3 4.080 6.243 -2.597 1.00 0.00 N ATOM 28 CA PRO A 3 2.877 5.411 -2.582 1.00 0.00 C ATOM 29 C PRO A 3 2.749 4.553 -3.827 1.00 0.00 C ATOM 30 O PRO A 3 2.876 5.041 -4.949 1.00 0.00 O ATOM 31 CB PRO A 3 1.733 6.421 -2.532 1.00 0.00 C ATOM 32 CG PRO A 3 2.337 7.636 -1.939 1.00 0.00 C ATOM 33 CD PRO A 3 3.758 7.671 -2.435 1.00 0.00 C ATOM 0 HA PRO A 3 2.889 4.713 -1.745 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.336 6.620 -3.527 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.905 6.053 -1.926 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.794 8.531 -2.243 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.304 7.598 -0.850 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.845 8.215 -3.376 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.424 8.158 -1.722 1.00 0.00 H new ATOM 41 N CYS A 4 2.478 3.277 -3.617 1.00 0.00 N ATOM 42 CA CYS A 4 2.307 2.341 -4.712 1.00 0.00 C ATOM 43 C CYS A 4 0.990 2.604 -5.433 1.00 0.00 C ATOM 44 O CYS A 4 0.711 2.019 -6.477 1.00 0.00 O ATOM 45 CB CYS A 4 2.334 0.904 -4.194 1.00 0.00 C ATOM 46 SG CYS A 4 3.946 0.388 -3.525 1.00 0.00 S ATOM 0 H CYS A 4 2.371 2.864 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 4 3.130 2.480 -5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.578 0.795 -3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.057 0.231 -5.005 1.00 0.00 H new ATOM 51 N GLY A 5 0.177 3.481 -4.855 1.00 0.00 N ATOM 52 CA GLY A 5 -1.105 3.801 -5.440 1.00 0.00 C ATOM 53 C GLY A 5 -2.222 3.005 -4.807 1.00 0.00 C ATOM 54 O GLY A 5 -3.354 3.475 -4.712 1.00 0.00 O ATOM 0 H GLY A 5 0.387 3.976 -3.988 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.304 4.866 -5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.077 3.600 -6.511 1.00 0.00 H new ATOM 58 N GLU A 6 -1.900 1.798 -4.361 1.00 0.00 N ATOM 59 CA GLU A 6 -2.875 0.944 -3.731 1.00 0.00 C ATOM 60 C GLU A 6 -3.160 1.413 -2.323 1.00 0.00 C ATOM 61 O GLU A 6 -2.255 1.771 -1.563 1.00 0.00 O ATOM 62 CB GLU A 6 -2.399 -0.498 -3.700 1.00 0.00 C ATOM 63 CG GLU A 6 -2.279 -1.136 -5.067 1.00 0.00 C ATOM 64 CD GLU A 6 -1.709 -2.538 -4.999 1.00 0.00 C ATOM 65 OE1 GLU A 6 -2.343 -3.414 -4.376 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.615 -2.764 -5.547 1.00 0.00 O ATOM 0 H GLU A 6 -0.965 1.395 -4.428 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.791 0.997 -4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.429 -0.539 -3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.090 -1.085 -3.096 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.261 -1.168 -5.538 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.642 -0.518 -5.700 1.00 0.00 H new ATOM 73 N SER A 7 -4.421 1.394 -1.991 1.00 0.00 N ATOM 74 CA SER A 7 -4.876 1.796 -0.678 1.00 0.00 C ATOM 75 C SER A 7 -5.371 0.576 0.084 1.00 0.00 C ATOM 76 O SER A 7 -6.188 -0.193 -0.420 1.00 0.00 O ATOM 77 CB SER A 7 -5.992 2.826 -0.801 1.00 0.00 C ATOM 78 OG SER A 7 -5.697 3.775 -1.814 1.00 0.00 O ATOM 0 H SER A 7 -5.168 1.100 -2.620 1.00 0.00 H new ATOM 0 HA SER A 7 -4.046 2.247 -0.134 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.932 2.324 -1.030 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.128 3.336 0.152 1.00 0.00 H new ATOM 0 HG SER A 7 -6.428 4.425 -1.876 1.00 0.00 H new ATOM 84 N CYS A 8 -4.886 0.410 1.297 1.00 0.00 N ATOM 85 CA CYS A 8 -5.284 -0.713 2.130 1.00 0.00 C ATOM 86 C CYS A 8 -6.374 -0.287 3.103 1.00 0.00 C ATOM 87 O CYS A 8 -6.301 -0.560 4.301 1.00 0.00 O ATOM 88 CB CYS A 8 -4.069 -1.275 2.873 1.00 0.00 C ATOM 89 SG CYS A 8 -2.951 0.002 3.540 1.00 0.00 S ATOM 0 H CYS A 8 -4.212 1.040 1.732 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.688 -1.502 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.416 -1.903 3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.507 -1.917 2.195 1.00 0.00 H new ATOM 94 N VAL A 9 -7.379 0.402 2.573 1.00 0.00 N ATOM 95 CA VAL A 9 -8.489 0.890 3.380 1.00 0.00 C ATOM 96 C VAL A 9 -9.324 -0.266 3.920 1.00 0.00 C ATOM 97 O VAL A 9 -9.580 -0.348 5.121 1.00 0.00 O ATOM 98 CB VAL A 9 -9.398 1.844 2.574 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.496 2.420 3.457 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.578 2.960 1.944 1.00 0.00 C ATOM 0 H VAL A 9 -7.447 0.636 1.582 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.056 1.440 4.215 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.869 1.270 1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.123 3.089 2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.105 1.609 3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.047 2.975 4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.236 3.621 1.381 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.076 3.529 2.727 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.834 2.531 1.273 1.00 0.00 H new ATOM 110 N TRP A 10 -9.748 -1.148 3.026 1.00 0.00 N ATOM 111 CA TRP A 10 -10.555 -2.292 3.409 1.00 0.00 C ATOM 112 C TRP A 10 -9.729 -3.573 3.380 1.00 0.00 C ATOM 113 O TRP A 10 -9.736 -4.353 4.329 1.00 0.00 O ATOM 114 CB TRP A 10 -11.753 -2.428 2.467 1.00 0.00 C ATOM 115 CG TRP A 10 -12.589 -1.187 2.372 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.463 -0.177 1.461 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.666 -0.815 3.236 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.408 0.792 1.698 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.158 0.423 2.784 1.00 0.00 C ATOM 120 CE3 TRP A 10 -14.266 -1.415 4.344 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -15.222 1.073 3.405 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -15.321 -0.770 4.961 1.00 0.00 C ATOM 123 CH2 TRP A 10 -15.790 0.463 4.490 1.00 0.00 C ATOM 0 H TRP A 10 -9.544 -1.091 2.028 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.912 -2.132 4.427 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.394 -2.690 1.472 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.380 -3.252 2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.728 -0.145 0.670 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.531 1.646 1.154 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.912 -2.366 4.713 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.585 2.024 3.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -15.792 -1.224 5.820 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.617 0.942 4.994 1.00 0.00 H new ATOM 134 N ILE A 11 -9.025 -3.784 2.277 1.00 0.00 N ATOM 135 CA ILE A 11 -8.202 -4.965 2.105 1.00 0.00 C ATOM 136 C ILE A 11 -6.770 -4.578 1.754 1.00 0.00 C ATOM 137 O ILE A 11 -6.539 -3.550 1.116 1.00 0.00 O ATOM 138 CB ILE A 11 -8.764 -5.881 0.998 1.00 0.00 C ATOM 139 CG1 ILE A 11 -9.030 -5.079 -0.282 1.00 0.00 C ATOM 140 CG2 ILE A 11 -10.031 -6.580 1.475 1.00 0.00 C ATOM 141 CD1 ILE A 11 -9.487 -5.927 -1.451 1.00 0.00 C ATOM 0 H ILE A 11 -9.010 -3.144 1.483 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.211 -5.507 3.051 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.020 -6.645 0.770 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.788 -4.323 -0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.120 -4.549 -0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.413 -7.222 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.804 -7.185 2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.783 -5.834 1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.655 -5.290 -2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.721 -6.666 -1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.415 -6.436 -1.190 1.00 0.00 H new ATOM 153 N PRO A 12 -5.790 -5.391 2.180 1.00 0.00 N ATOM 154 CA PRO A 12 -4.376 -5.129 1.911 1.00 0.00 C ATOM 155 C PRO A 12 -4.046 -5.150 0.425 1.00 0.00 C ATOM 156 O PRO A 12 -4.687 -5.848 -0.362 1.00 0.00 O ATOM 157 CB PRO A 12 -3.635 -6.255 2.628 1.00 0.00 C ATOM 158 CG PRO A 12 -4.655 -7.315 2.874 1.00 0.00 C ATOM 159 CD PRO A 12 -5.985 -6.620 2.964 1.00 0.00 C ATOM 0 HA PRO A 12 -4.093 -4.134 2.256 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.815 -6.634 2.019 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.201 -5.904 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.655 -8.048 2.067 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.437 -7.856 3.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.786 -7.234 2.553 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.252 -6.398 3.997 1.00 0.00 H new ATOM 167 N CYS A 13 -3.043 -4.372 0.061 1.00 0.00 N ATOM 168 CA CYS A 13 -2.597 -4.264 -1.320 1.00 0.00 C ATOM 169 C CYS A 13 -1.977 -5.564 -1.812 1.00 0.00 C ATOM 170 O CYS A 13 -1.394 -6.317 -1.030 1.00 0.00 O ATOM 171 CB CYS A 13 -1.580 -3.142 -1.416 1.00 0.00 C ATOM 172 SG CYS A 13 -2.136 -1.610 -0.609 1.00 0.00 S ATOM 0 H CYS A 13 -2.512 -3.795 0.714 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.461 -4.052 -1.950 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.644 -3.467 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.370 -2.938 -2.466 1.00 0.00 H new ATOM 177 N ILE A 14 -2.088 -5.816 -3.107 1.00 0.00 N ATOM 178 CA ILE A 14 -1.522 -7.017 -3.699 1.00 0.00 C ATOM 179 C ILE A 14 -0.014 -6.868 -3.879 1.00 0.00 C ATOM 180 O ILE A 14 0.743 -7.818 -3.673 1.00 0.00 O ATOM 181 CB ILE A 14 -2.184 -7.370 -5.053 1.00 0.00 C ATOM 182 CG1 ILE A 14 -2.111 -6.188 -6.027 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.629 -7.797 -4.834 1.00 0.00 C ATOM 184 CD1 ILE A 14 -2.660 -6.496 -7.404 1.00 0.00 C ATOM 0 H ILE A 14 -2.566 -5.204 -3.768 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.724 -7.837 -3.009 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.636 -8.201 -5.496 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.663 -5.348 -5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.072 -5.872 -6.123 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.085 -8.043 -5.793 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.655 -8.672 -4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.182 -6.982 -4.367 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.574 -5.612 -8.036 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.093 -7.315 -7.847 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.708 -6.783 -7.322 1.00 0.00 H new ATOM 196 N SER A 15 0.424 -5.671 -4.259 1.00 0.00 N ATOM 197 CA SER A 15 1.843 -5.407 -4.465 1.00 0.00 C ATOM 198 C SER A 15 2.574 -5.179 -3.141 1.00 0.00 C ATOM 199 O SER A 15 3.724 -4.733 -3.122 1.00 0.00 O ATOM 200 CB SER A 15 2.023 -4.192 -5.372 1.00 0.00 C ATOM 201 OG SER A 15 1.236 -4.314 -6.540 1.00 0.00 O ATOM 0 H SER A 15 -0.183 -4.870 -4.430 1.00 0.00 H new ATOM 0 HA SER A 15 2.278 -6.286 -4.940 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.744 -3.286 -4.833 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.073 -4.089 -5.645 1.00 0.00 H new ATOM 0 HG SER A 15 0.321 -4.017 -6.351 1.00 0.00 H new ATOM 207 N SER A 16 1.917 -5.490 -2.035 1.00 0.00 N ATOM 208 CA SER A 16 2.524 -5.321 -0.725 1.00 0.00 C ATOM 209 C SER A 16 3.695 -6.287 -0.542 1.00 0.00 C ATOM 210 O SER A 16 4.762 -5.910 -0.058 1.00 0.00 O ATOM 211 CB SER A 16 1.478 -5.544 0.369 1.00 0.00 C ATOM 212 OG SER A 16 0.850 -6.806 0.220 1.00 0.00 O ATOM 0 H SER A 16 0.966 -5.860 -2.018 1.00 0.00 H new ATOM 0 HA SER A 16 2.906 -4.303 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.952 -5.483 1.349 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.729 -4.753 0.328 1.00 0.00 H new ATOM 0 HG SER A 16 -0.078 -6.678 -0.066 1.00 0.00 H new ATOM 218 N ALA A 17 3.476 -7.535 -0.932 1.00 0.00 N ATOM 219 CA ALA A 17 4.481 -8.584 -0.809 1.00 0.00 C ATOM 220 C ALA A 17 5.764 -8.278 -1.577 1.00 0.00 C ATOM 221 O ALA A 17 6.830 -8.779 -1.233 1.00 0.00 O ATOM 222 CB ALA A 17 3.902 -9.914 -1.265 1.00 0.00 C ATOM 0 H ALA A 17 2.597 -7.850 -1.343 1.00 0.00 H new ATOM 0 HA ALA A 17 4.754 -8.638 0.245 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.659 -10.692 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.041 -10.168 -0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.590 -9.837 -2.306 1.00 0.00 H new ATOM 228 N ILE A 18 5.666 -7.476 -2.625 1.00 0.00 N ATOM 229 CA ILE A 18 6.837 -7.153 -3.423 1.00 0.00 C ATOM 230 C ILE A 18 7.519 -5.863 -2.976 1.00 0.00 C ATOM 231 O ILE A 18 8.409 -5.361 -3.666 1.00 0.00 O ATOM 232 CB ILE A 18 6.508 -7.060 -4.925 1.00 0.00 C ATOM 233 CG1 ILE A 18 5.288 -6.177 -5.162 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.286 -8.444 -5.509 1.00 0.00 C ATOM 235 CD1 ILE A 18 5.029 -5.880 -6.620 1.00 0.00 C ATOM 0 H ILE A 18 4.799 -7.041 -2.940 1.00 0.00 H new ATOM 0 HA ILE A 18 7.529 -7.979 -3.262 1.00 0.00 H new ATOM 0 HB ILE A 18 7.359 -6.604 -5.430 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.410 -6.664 -4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.421 -5.237 -4.627 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.055 -8.358 -6.571 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.188 -9.042 -5.381 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.455 -8.927 -4.995 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.146 -5.247 -6.711 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.890 -5.365 -7.045 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.863 -6.814 -7.158 1.00 0.00 H new ATOM 247 N GLY A 19 7.132 -5.324 -1.828 1.00 0.00 N ATOM 248 CA GLY A 19 7.784 -4.115 -1.358 1.00 0.00 C ATOM 249 C GLY A 19 6.857 -3.072 -0.766 1.00 0.00 C ATOM 250 O GLY A 19 7.269 -2.310 0.108 1.00 0.00 O ATOM 0 H GLY A 19 6.396 -5.690 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.524 -4.389 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.326 -3.666 -2.190 1.00 0.00 H new ATOM 254 N CYS A 20 5.624 -2.997 -1.246 1.00 0.00 N ATOM 255 CA CYS A 20 4.697 -1.993 -0.738 1.00 0.00 C ATOM 256 C CYS A 20 4.295 -2.283 0.701 1.00 0.00 C ATOM 257 O CYS A 20 3.902 -3.392 1.046 1.00 0.00 O ATOM 258 CB CYS A 20 3.454 -1.903 -1.608 1.00 0.00 C ATOM 259 SG CYS A 20 3.803 -1.630 -3.376 1.00 0.00 S ATOM 0 H CYS A 20 5.246 -3.606 -1.972 1.00 0.00 H new ATOM 0 HA CYS A 20 5.218 -1.036 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.880 -2.823 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.826 -1.091 -1.243 1.00 0.00 H new ATOM 264 N SER A 21 4.391 -1.269 1.526 1.00 0.00 N ATOM 265 CA SER A 21 4.040 -1.383 2.929 1.00 0.00 C ATOM 266 C SER A 21 2.785 -0.573 3.224 1.00 0.00 C ATOM 267 O SER A 21 2.734 0.625 2.936 1.00 0.00 O ATOM 268 CB SER A 21 5.193 -0.881 3.798 1.00 0.00 C ATOM 269 OG SER A 21 6.440 -1.353 3.320 1.00 0.00 O ATOM 0 H SER A 21 4.713 -0.342 1.249 1.00 0.00 H new ATOM 0 HA SER A 21 3.848 -2.431 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.195 0.209 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.047 -1.211 4.827 1.00 0.00 H new ATOM 0 HG SER A 21 7.159 -1.015 3.894 1.00 0.00 H new ATOM 275 N CYS A 22 1.785 -1.223 3.799 1.00 0.00 N ATOM 276 CA CYS A 22 0.536 -0.557 4.140 1.00 0.00 C ATOM 277 C CYS A 22 0.740 0.392 5.314 1.00 0.00 C ATOM 278 O CYS A 22 1.256 -0.006 6.359 1.00 0.00 O ATOM 279 CB CYS A 22 -0.540 -1.594 4.485 1.00 0.00 C ATOM 280 SG CYS A 22 -2.087 -0.887 5.146 1.00 0.00 S ATOM 0 H CYS A 22 1.814 -2.214 4.040 1.00 0.00 H new ATOM 0 HA CYS A 22 0.207 0.022 3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.772 -2.170 3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.133 -2.292 5.216 1.00 0.00 H new ATOM 285 N LYS A 23 0.340 1.644 5.139 1.00 0.00 N ATOM 286 CA LYS A 23 0.478 2.642 6.191 1.00 0.00 C ATOM 287 C LYS A 23 -0.506 3.777 5.961 1.00 0.00 C ATOM 288 O LYS A 23 -0.593 4.318 4.863 1.00 0.00 O ATOM 289 CB LYS A 23 1.919 3.163 6.267 1.00 0.00 C ATOM 290 CG LYS A 23 2.513 3.553 4.922 1.00 0.00 C ATOM 291 CD LYS A 23 4.018 3.743 5.014 1.00 0.00 C ATOM 292 CE LYS A 23 4.708 2.470 5.482 1.00 0.00 C ATOM 293 NZ LYS A 23 6.178 2.648 5.626 1.00 0.00 N ATOM 0 H LYS A 23 -0.083 1.993 4.279 1.00 0.00 H new ATOM 0 HA LYS A 23 0.249 2.175 7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.946 4.029 6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.547 2.396 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.287 2.782 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.049 4.475 4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.410 4.035 4.040 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.243 4.556 5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.286 2.160 6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.509 1.668 4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.606 1.756 5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.587 2.918 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.371 3.395 6.324 1.00 0.00 H new ATOM 307 N SER A 24 -1.267 4.107 7.000 1.00 0.00 N ATOM 308 CA SER A 24 -2.275 5.154 6.921 1.00 0.00 C ATOM 309 C SER A 24 -3.295 4.819 5.831 1.00 0.00 C ATOM 310 O SER A 24 -3.807 5.701 5.146 1.00 0.00 O ATOM 311 CB SER A 24 -1.608 6.502 6.655 1.00 0.00 C ATOM 312 OG SER A 24 -0.672 6.812 7.676 1.00 0.00 O ATOM 0 H SER A 24 -1.202 3.658 7.914 1.00 0.00 H new ATOM 0 HA SER A 24 -2.804 5.218 7.872 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.104 6.479 5.689 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.366 7.283 6.601 1.00 0.00 H new ATOM 0 HG SER A 24 -0.255 7.678 7.486 1.00 0.00 H new ATOM 318 N LYS A 25 -3.564 3.515 5.689 1.00 0.00 N ATOM 319 CA LYS A 25 -4.505 2.985 4.697 1.00 0.00 C ATOM 320 C LYS A 25 -3.970 3.129 3.273 1.00 0.00 C ATOM 321 O LYS A 25 -4.715 2.978 2.306 1.00 0.00 O ATOM 322 CB LYS A 25 -5.880 3.657 4.822 1.00 0.00 C ATOM 323 CG LYS A 25 -6.631 3.299 6.099 1.00 0.00 C ATOM 324 CD LYS A 25 -6.917 1.808 6.173 1.00 0.00 C ATOM 325 CE LYS A 25 -7.883 1.464 7.295 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.297 1.719 8.637 1.00 0.00 N ATOM 0 H LYS A 25 -3.131 2.793 6.265 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.620 1.921 4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.750 4.738 4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.490 3.376 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.044 3.602 6.966 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.568 3.854 6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.332 1.472 5.223 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.982 1.267 6.322 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.794 2.051 7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.168 0.415 7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.990 1.471 9.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.442 1.140 8.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.049 2.725 8.722 1.00 0.00 H new ATOM 340 N VAL A 26 -2.674 3.389 3.144 1.00 0.00 N ATOM 341 CA VAL A 26 -2.049 3.525 1.837 1.00 0.00 C ATOM 342 C VAL A 26 -0.729 2.761 1.798 1.00 0.00 C ATOM 343 O VAL A 26 0.110 2.904 2.681 1.00 0.00 O ATOM 344 CB VAL A 26 -1.754 4.999 1.482 1.00 0.00 C ATOM 345 CG1 VAL A 26 -1.304 5.124 0.033 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.956 5.892 1.744 1.00 0.00 C ATOM 0 H VAL A 26 -2.036 3.510 3.931 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.755 3.119 1.113 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.945 5.335 2.130 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.101 6.170 -0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.398 4.537 -0.118 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.090 4.754 -0.625 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.709 6.921 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.798 5.556 1.139 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.224 5.841 2.799 1.00 0.00 H new ATOM 356 N CYS A 27 -0.543 1.959 0.774 1.00 0.00 N ATOM 357 CA CYS A 27 0.686 1.197 0.627 1.00 0.00 C ATOM 358 C CYS A 27 1.758 2.034 -0.068 1.00 0.00 C ATOM 359 O CYS A 27 1.556 2.521 -1.180 1.00 0.00 O ATOM 360 CB CYS A 27 0.416 -0.089 -0.147 1.00 0.00 C ATOM 361 SG CYS A 27 -0.675 -1.242 0.738 1.00 0.00 S ATOM 0 H CYS A 27 -1.224 1.814 0.029 1.00 0.00 H new ATOM 0 HA CYS A 27 1.055 0.933 1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.033 0.161 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.364 -0.585 -0.357 1.00 0.00 H new ATOM 366 N TYR A 28 2.895 2.200 0.597 1.00 0.00 N ATOM 367 CA TYR A 28 4.003 2.973 0.064 1.00 0.00 C ATOM 368 C TYR A 28 5.179 2.066 -0.255 1.00 0.00 C ATOM 369 O TYR A 28 5.348 1.013 0.356 1.00 0.00 O ATOM 370 CB TYR A 28 4.473 4.029 1.063 1.00 0.00 C ATOM 371 CG TYR A 28 3.512 5.175 1.305 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.237 4.970 1.804 1.00 0.00 C ATOM 373 CD2 TYR A 28 3.907 6.474 1.049 1.00 0.00 C ATOM 374 CE1 TYR A 28 1.383 6.029 2.043 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.061 7.541 1.280 1.00 0.00 C ATOM 376 CZ TYR A 28 1.800 7.313 1.779 1.00 0.00 C ATOM 377 OH TYR A 28 0.953 8.371 2.013 1.00 0.00 O ATOM 0 H TYR A 28 3.072 1.802 1.519 1.00 0.00 H new ATOM 0 HA TYR A 28 3.647 3.463 -0.842 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.673 3.539 2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.419 4.440 0.712 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.904 3.964 2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 28 4.898 6.659 0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.393 5.850 2.435 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.388 8.549 1.070 1.00 0.00 H new ATOM 0 HH TYR A 28 1.402 9.209 1.775 1.00 0.00 H new ATOM 387 N ARG A 29 5.998 2.501 -1.185 1.00 0.00 N ATOM 388 CA ARG A 29 7.187 1.768 -1.585 1.00 0.00 C ATOM 389 C ARG A 29 8.369 2.720 -1.603 1.00 0.00 C ATOM 390 O ARG A 29 8.430 3.625 -2.433 1.00 0.00 O ATOM 391 CB ARG A 29 6.996 1.141 -2.967 1.00 0.00 C ATOM 392 CG ARG A 29 8.260 0.533 -3.556 1.00 0.00 C ATOM 393 CD ARG A 29 8.025 0.043 -4.978 1.00 0.00 C ATOM 394 NE ARG A 29 7.074 -1.070 -5.029 1.00 0.00 N ATOM 395 CZ ARG A 29 7.370 -2.325 -4.699 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.616 -2.665 -4.381 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.419 -3.248 -4.707 1.00 0.00 N ATOM 0 H ARG A 29 5.861 3.377 -1.690 1.00 0.00 H new ATOM 0 HA ARG A 29 7.370 0.964 -0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.231 0.367 -2.900 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.620 1.902 -3.650 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.059 1.274 -3.551 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.592 -0.297 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.652 0.866 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.973 -0.271 -5.414 1.00 0.00 H new ATOM 0 HE ARG A 29 6.123 -0.870 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.354 -1.961 -4.389 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.833 -3.629 -4.129 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.465 -2.995 -4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.641 -4.211 -4.455 1.00 0.00 H new ATOM 411 N ASN A 30 9.293 2.517 -0.670 1.00 0.00 N ATOM 412 CA ASN A 30 10.483 3.362 -0.554 1.00 0.00 C ATOM 413 C ASN A 30 10.096 4.830 -0.374 1.00 0.00 C ATOM 414 O ASN A 30 10.819 5.729 -0.792 1.00 0.00 O ATOM 415 CB ASN A 30 11.388 3.197 -1.784 1.00 0.00 C ATOM 416 CG ASN A 30 12.076 1.842 -1.844 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.569 1.432 -2.891 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.137 1.143 -0.717 1.00 0.00 N ATOM 0 H ASN A 30 9.242 1.770 0.023 1.00 0.00 H new ATOM 0 HA ASN A 30 11.036 3.042 0.330 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.792 3.335 -2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 30 12.145 3.982 -1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.604 0.236 -0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.717 1.513 0.136 1.00 0.00 H new TER 425 ASN A 30