USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.55! C(o=-3.6!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.855 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.263 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.609 4.042 2.277 1.00 0.00 N ATOM 16 CA GLY A 2 -7.466 3.755 1.422 1.00 0.00 C ATOM 17 C GLY A 2 -6.158 4.231 2.020 1.00 0.00 C ATOM 18 O GLY A 2 -5.411 4.973 1.376 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.411 2.681 1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.613 4.232 0.453 1.00 0.00 H new ATOM 22 N CYS A 3 -5.887 3.798 3.257 1.00 0.00 N ATOM 23 CA CYS A 3 -4.663 4.171 3.968 1.00 0.00 C ATOM 24 C CYS A 3 -4.078 2.960 4.693 1.00 0.00 C ATOM 25 O CYS A 3 -4.683 2.433 5.635 1.00 0.00 O ATOM 26 CB CYS A 3 -4.946 5.302 4.969 1.00 0.00 C ATOM 27 SG CYS A 3 -3.543 6.435 5.250 1.00 0.00 S ATOM 0 H CYS A 3 -6.505 3.185 3.788 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.936 4.526 3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.798 5.881 4.612 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.237 4.861 5.923 1.00 0.00 H new ATOM 32 N ALA A 4 -2.905 2.517 4.233 1.00 0.00 N ATOM 33 CA ALA A 4 -2.217 1.376 4.832 1.00 0.00 C ATOM 34 C ALA A 4 -0.874 1.798 5.424 1.00 0.00 C ATOM 35 O ALA A 4 -0.230 2.723 4.919 1.00 0.00 O ATOM 36 CB ALA A 4 -2.021 0.274 3.802 1.00 0.00 C ATOM 0 H ALA A 4 -2.412 2.935 3.444 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.838 0.991 5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.507 -0.569 4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.992 -0.053 3.430 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.423 0.653 2.973 1.00 0.00 H new ATOM 42 N PHE A 5 -0.462 1.112 6.496 1.00 0.00 N ATOM 43 CA PHE A 5 0.805 1.402 7.177 1.00 0.00 C ATOM 44 C PHE A 5 1.932 0.515 6.625 1.00 0.00 C ATOM 45 O PHE A 5 1.670 -0.434 5.879 1.00 0.00 O ATOM 46 CB PHE A 5 0.637 1.189 8.691 1.00 0.00 C ATOM 47 CG PHE A 5 1.565 2.020 9.539 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.240 3.327 9.871 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.759 1.492 10.006 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.088 4.090 10.652 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.611 2.250 10.786 1.00 0.00 C ATOM 52 CZ PHE A 5 3.275 3.550 11.109 1.00 0.00 C ATOM 0 H PHE A 5 -0.992 0.347 6.913 1.00 0.00 H new ATOM 0 HA PHE A 5 1.077 2.441 6.994 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.392 1.419 8.967 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.801 0.136 8.919 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.314 3.754 9.515 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.026 0.476 9.757 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.823 5.106 10.904 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.538 1.827 11.143 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.940 4.144 11.718 1.00 0.00 H new ATOM 62 N GLU A 6 3.188 0.830 7.000 1.00 0.00 N ATOM 63 CA GLU A 6 4.364 0.066 6.549 1.00 0.00 C ATOM 64 C GLU A 6 4.307 -1.380 7.048 1.00 0.00 C ATOM 65 O GLU A 6 3.964 -1.636 8.208 1.00 0.00 O ATOM 66 CB GLU A 6 5.659 0.741 7.024 1.00 0.00 C ATOM 67 CG GLU A 6 6.914 0.292 6.279 1.00 0.00 C ATOM 68 CD GLU A 6 8.192 0.796 6.923 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.527 0.322 8.028 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.860 1.660 6.318 1.00 0.00 O ATOM 0 H GLU A 6 3.412 1.611 7.616 1.00 0.00 H new ATOM 0 HA GLU A 6 4.355 0.050 5.459 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.553 1.820 6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.791 0.540 8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.937 -0.797 6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.867 0.647 5.250 1.00 0.00 H new ATOM 77 N GLY A 7 4.648 -2.308 6.151 1.00 0.00 N ATOM 78 CA GLY A 7 4.627 -3.732 6.477 1.00 0.00 C ATOM 79 C GLY A 7 3.245 -4.359 6.320 1.00 0.00 C ATOM 80 O GLY A 7 3.092 -5.576 6.465 1.00 0.00 O ATOM 0 H GLY A 7 4.941 -2.098 5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.333 -4.257 5.834 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.968 -3.869 7.503 1.00 0.00 H new ATOM 84 N GLU A 8 2.244 -3.517 6.021 1.00 0.00 N ATOM 85 CA GLU A 8 0.861 -3.964 5.841 1.00 0.00 C ATOM 86 C GLU A 8 0.572 -4.240 4.363 1.00 0.00 C ATOM 87 O GLU A 8 1.248 -3.706 3.478 1.00 0.00 O ATOM 88 CB GLU A 8 -0.105 -2.902 6.387 1.00 0.00 C ATOM 89 CG GLU A 8 -1.459 -3.454 6.816 1.00 0.00 C ATOM 90 CD GLU A 8 -2.364 -2.389 7.405 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.120 -1.760 6.636 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.315 -2.185 8.637 1.00 0.00 O ATOM 0 H GLU A 8 2.373 -2.513 5.898 1.00 0.00 H new ATOM 0 HA GLU A 8 0.717 -4.892 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.360 -2.407 7.240 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.261 -2.141 5.623 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.951 -3.908 5.956 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.308 -4.245 7.551 1.00 0.00 H new ATOM 99 N SER A 9 -0.442 -5.077 4.113 1.00 0.00 N ATOM 100 CA SER A 9 -0.836 -5.439 2.752 1.00 0.00 C ATOM 101 C SER A 9 -2.004 -4.579 2.268 1.00 0.00 C ATOM 102 O SER A 9 -3.103 -4.630 2.833 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.924 2.682 1.00 0.00 C ATOM 104 OG SER A 9 -0.108 -7.739 3.057 1.00 0.00 O ATOM 0 H SER A 9 -1.005 -5.516 4.841 1.00 0.00 H new ATOM 0 HA SER A 9 0.014 -5.255 2.095 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.052 -7.123 3.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.521 -7.176 1.670 1.00 0.00 H new ATOM 0 HG SER A 9 -0.369 -8.682 3.006 1.00 0.00 H new ATOM 110 N CYS A 10 -1.746 -3.781 1.225 1.00 0.00 N ATOM 111 CA CYS A 10 -2.765 -2.907 0.643 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.270 -0.822 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.807 -1.494 1.00 0.00 O ATOM 114 CB CYS A 10 -2.351 -1.431 0.773 1.00 0.00 C ATOM 115 SG CYS A 10 -1.313 -0.791 -0.587 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.724 0.767 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.695 -3.051 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.253 -0.822 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.812 -1.303 1.711 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.964 -1.303 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.242 -2.686 1.00 0.00 C ATOM 122 C ASN A 11 -4.508 -1.974 -3.513 1.00 0.00 C ATOM 123 O ASN A 11 -4.906 -0.905 -3.060 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.793 -2.757 1.00 0.00 C ATOM 125 CG ASN A 11 -6.263 -4.970 -1.826 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.243 -6.126 -2.248 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.468 -4.673 -0.548 1.00 0.00 N ATOM 0 H ASN A 11 -4.950 -2.519 -0.748 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.927 -3.995 -3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -2.998 -2.508 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -4.099 -3.781 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.618 -5.419 0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.476 -3.699 -0.246 1.00 0.00 H new ATOM 134 N VAL A 12 -3.988 -2.097 -4.729 1.00 0.00 N ATOM 135 CA VAL A 12 -3.833 -0.934 -5.612 1.00 0.00 C ATOM 136 C VAL A 12 -5.067 -0.756 -6.515 1.00 0.00 C ATOM 137 O VAL A 12 -5.006 -0.080 -7.550 1.00 0.00 O ATOM 138 CB VAL A 12 -2.534 -1.015 -6.472 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.297 -1.068 -5.580 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.559 -2.207 -7.429 1.00 0.00 C ATOM 0 H VAL A 12 -3.668 -2.979 -5.128 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.744 -0.059 -4.968 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.488 -0.110 -7.077 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.403 -1.124 -6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.255 -0.170 -4.963 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.349 -1.947 -4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.637 -2.227 -8.009 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.648 -3.131 -6.857 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.410 -2.114 -8.104 1.00 0.00 H new ATOM 150 N GLU A 13 -6.185 -1.354 -6.092 1.00 0.00 N ATOM 151 CA GLU A 13 -7.427 -1.310 -6.855 1.00 0.00 C ATOM 152 C GLU A 13 -8.508 -0.499 -6.136 1.00 0.00 C ATOM 153 O GLU A 13 -9.365 0.105 -6.787 1.00 0.00 O ATOM 154 CB GLU A 13 -7.934 -2.742 -7.088 1.00 0.00 C ATOM 155 CG GLU A 13 -6.983 -3.650 -7.869 1.00 0.00 C ATOM 156 CD GLU A 13 -7.061 -3.436 -9.371 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.305 -2.588 -9.889 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.876 -4.119 -10.026 1.00 0.00 O ATOM 0 H GLU A 13 -6.251 -1.877 -5.219 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.218 -0.821 -7.807 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.136 -3.201 -6.120 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.883 -2.692 -7.621 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.961 -3.471 -7.534 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.215 -4.691 -7.643 1.00 0.00 H new ATOM 165 N PHE A 14 -8.459 -0.489 -4.792 1.00 0.00 N ATOM 166 CA PHE A 14 -9.461 0.217 -3.973 1.00 0.00 C ATOM 167 C PHE A 14 -8.872 0.745 -2.656 1.00 0.00 C ATOM 168 O PHE A 14 -9.129 1.892 -2.279 1.00 0.00 O ATOM 169 CB PHE A 14 -10.661 -0.714 -3.681 1.00 0.00 C ATOM 170 CG PHE A 14 -10.260 -2.128 -3.349 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.062 -3.057 -4.358 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.512 -2.039 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.658 -4.340 -4.065 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.631 -3.793 -1.739 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.440 -4.706 -2.754 1.00 0.00 C ATOM 0 H PHE A 14 -7.736 -0.962 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.797 1.080 -4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.235 -0.303 -2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.320 -0.726 -4.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.227 -2.771 -5.386 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.200 -1.801 -1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.512 -5.057 -4.859 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.458 -4.080 -0.712 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.119 -5.711 -2.521 1.00 0.00 H new ATOM 185 N TYR A 15 -8.085 -0.095 -1.965 1.00 0.00 N ATOM 186 CA TYR A 15 -7.470 0.282 -0.684 1.00 0.00 C ATOM 187 C TYR A 15 -5.926 0.319 -0.791 1.00 0.00 C ATOM 188 O TYR A 15 -5.242 -0.588 -0.296 1.00 0.00 O ATOM 189 CB TYR A 15 -7.911 -0.692 0.423 1.00 0.00 C ATOM 190 CG TYR A 15 -7.745 -0.153 1.835 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.519 -0.216 2.495 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.821 0.413 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.374 0.272 3.780 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.682 0.903 3.794 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.458 0.829 4.425 1.00 0.00 C ATOM 196 OH TYR A 15 -7.317 1.315 5.704 1.00 0.00 O ATOM 0 H TYR A 15 -7.860 -1.041 -2.273 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.809 1.286 -0.427 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.958 -0.951 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.337 -1.614 0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.668 -0.653 1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.782 0.471 2.020 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.416 0.217 4.276 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.528 1.342 4.302 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.434 1.729 5.801 1.00 0.00 H new ATOM 206 N PRO A 16 -5.346 1.364 -1.457 1.00 0.00 N ATOM 207 CA PRO A 16 -3.880 1.501 -1.610 1.00 0.00 C ATOM 208 C PRO A 16 -3.177 1.904 -0.299 1.00 0.00 C ATOM 209 O PRO A 16 -3.810 1.934 0.761 1.00 0.00 O ATOM 210 CB PRO A 16 -3.749 2.606 -2.672 1.00 0.00 C ATOM 211 CG PRO A 16 -4.986 3.426 -2.536 1.00 0.00 C ATOM 212 CD PRO A 16 -6.070 2.468 -2.134 1.00 0.00 C ATOM 0 HA PRO A 16 -3.404 0.561 -1.889 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.856 3.209 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.665 2.183 -3.673 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.857 4.207 -1.787 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.231 3.922 -3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.791 2.940 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.625 2.108 -3.000 1.00 0.00 H new ATOM 220 N CYS A 17 -1.868 2.212 -0.382 1.00 0.00 N ATOM 221 CA CYS A 17 -1.080 2.622 0.787 1.00 0.00 C ATOM 222 C CYS A 17 -1.495 4.028 1.271 1.00 0.00 C ATOM 223 O CYS A 17 -2.418 4.629 0.713 1.00 0.00 O ATOM 224 CB CYS A 17 0.417 2.602 0.447 1.00 0.00 C ATOM 225 SG CYS A 17 1.119 0.942 0.176 1.00 0.00 S ATOM 0 H CYS A 17 -1.336 2.183 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.274 1.914 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.579 3.200 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.965 3.085 1.256 1.00 0.00 H new ATOM 230 N CYS A 18 -0.808 4.541 2.307 1.00 0.00 N ATOM 231 CA CYS A 18 -1.103 5.863 2.864 1.00 0.00 C ATOM 232 C CYS A 18 -0.395 6.977 2.068 1.00 0.00 C ATOM 233 O CYS A 18 0.838 6.998 2.000 1.00 0.00 O ATOM 234 CB CYS A 18 -0.701 5.926 4.339 1.00 0.00 C ATOM 235 SG CYS A 18 -1.936 5.214 5.474 1.00 0.00 S ATOM 0 H CYS A 18 -0.043 4.054 2.773 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.178 6.025 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.244 5.399 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.527 6.966 4.614 1.00 0.00 H new ATOM 240 N PRO A 19 -1.171 7.917 1.445 1.00 0.00 N ATOM 241 CA PRO A 19 -0.601 9.023 0.657 1.00 0.00 C ATOM 242 C PRO A 19 -0.068 10.168 1.526 1.00 0.00 C ATOM 243 O PRO A 19 -0.485 10.327 2.678 1.00 0.00 O ATOM 244 CB PRO A 19 -1.784 9.492 -0.195 1.00 0.00 C ATOM 245 CG PRO A 19 -3.010 9.145 0.586 1.00 0.00 C ATOM 246 CD PRO A 19 -2.657 7.958 1.450 1.00 0.00 C ATOM 0 HA PRO A 19 0.263 8.701 0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.730 10.564 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.786 8.998 -1.167 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.329 9.988 1.199 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.838 8.905 -0.081 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.047 8.074 2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.037 1.049 1.00 0.00 H new ATOM 254 N GLY A 20 0.853 10.955 0.958 1.00 0.00 N ATOM 255 CA GLY A 20 1.443 12.078 1.677 1.00 0.00 C ATOM 256 C GLY A 20 2.732 11.710 2.393 1.00 0.00 C ATOM 257 O GLY A 20 3.630 12.547 2.527 1.00 0.00 O ATOM 0 H GLY A 20 1.201 10.832 0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.642 12.888 0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.724 12.455 2.404 1.00 0.00 H new ATOM 261 N LEU A 21 2.817 10.452 2.853 1.00 0.00 N ATOM 262 CA LEU A 21 3.995 9.948 3.565 1.00 0.00 C ATOM 263 C LEU A 21 5.073 9.475 2.581 1.00 0.00 C ATOM 264 O LEU A 21 6.188 10.005 2.577 1.00 0.00 O ATOM 265 CB LEU A 21 3.598 8.797 4.511 1.00 0.00 C ATOM 266 CG LEU A 21 2.391 9.051 5.434 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.901 7.741 6.027 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.739 10.034 6.547 1.00 0.00 C ATOM 0 H LEU A 21 2.074 9.762 2.741 1.00 0.00 H new ATOM 0 HA LEU A 21 4.407 10.766 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.385 7.916 3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.459 8.555 5.134 1.00 0.00 H new ATOM 0 HG LEU A 21 1.596 9.492 4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.048 7.933 6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.601 7.068 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.702 7.281 6.606 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.866 10.191 7.180 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.554 9.630 7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.046 10.984 6.110 1.00 0.00 H new ATOM 280 N GLY A 22 4.726 8.479 1.753 1.00 0.00 N ATOM 281 CA GLY A 22 5.657 7.953 0.767 1.00 0.00 C ATOM 282 C GLY A 22 5.723 6.436 0.752 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.869 0.537 1.00 0.00 O ATOM 0 H GLY A 22 3.811 8.029 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.366 8.307 -0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.652 8.351 0.968 1.00 0.00 H new ATOM 287 N LEU A 23 4.576 5.777 0.975 1.00 0.00 N ATOM 288 CA LEU A 23 4.511 4.311 0.981 1.00 0.00 C ATOM 289 C LEU A 23 4.198 3.760 -0.412 1.00 0.00 C ATOM 290 O LEU A 23 3.610 4.453 -1.248 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.810 1.973 1.00 0.00 C ATOM 292 CG LEU A 23 3.790 3.760 3.482 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.924 2.783 3.770 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.129 5.140 4.028 1.00 0.00 C ATOM 0 H LEU A 23 3.683 6.237 1.153 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.950 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.446 1.860 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.806 1.667 1.00 0.00 H new ATOM 0 HG LEU A 23 2.899 3.400 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.140 2.781 4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.629 1.781 3.457 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.815 3.087 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.373 5.062 5.087 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.984 5.545 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.273 5.802 3.901 1.00 0.00 H new ATOM 306 N THR A 24 4.603 2.507 -0.637 1.00 0.00 N ATOM 307 CA THR A 24 4.378 1.817 -1.909 1.00 0.00 C ATOM 308 C THR A 24 4.060 0.337 -1.663 1.00 0.00 C ATOM 309 O THR A 24 4.795 -0.343 -0.945 1.00 0.00 O ATOM 310 CB THR A 24 5.600 1.959 -2.873 1.00 0.00 C ATOM 311 OG1 THR A 24 5.354 1.256 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.904 1.448 -2.247 1.00 0.00 C ATOM 0 H THR A 24 5.095 1.944 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.523 2.290 -2.393 1.00 0.00 H new ATOM 0 HB THR A 24 5.720 3.024 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.127 1.355 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.721 1.570 -2.958 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.122 2.018 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.797 0.393 -1.994 1.00 0.00 H new ATOM 320 N CYS A 25 2.967 -0.150 -2.267 1.00 0.00 N ATOM 321 CA CYS A 25 2.555 -1.548 -2.116 1.00 0.00 C ATOM 322 C CYS A 25 3.282 -2.441 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.217 -2.204 -4.335 1.00 0.00 O ATOM 324 CB CYS A 25 1.041 -1.678 -2.282 1.00 0.00 C ATOM 325 SG CYS A 25 0.170 -2.166 -0.757 1.00 0.00 S ATOM 0 H CYS A 25 2.354 0.405 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 25 2.825 -1.877 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.640 -0.725 -2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.832 -2.413 -3.059 1.00 0.00 H new ATOM 330 N ILE A 26 3.973 -3.460 -2.606 1.00 0.00 N ATOM 331 CA ILE A 26 4.742 -4.385 -3.441 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.841 -3.220 1.00 0.00 C ATOM 333 O ILE A 26 4.371 -6.344 -2.096 1.00 0.00 O ATOM 334 CB ILE A 26 6.276 -4.250 -3.169 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.745 -2.768 -3.259 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.100 -5.143 -4.108 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.568 -2.090 -4.619 1.00 0.00 C ATOM 0 H ILE A 26 4.015 -3.665 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 26 4.553 -4.119 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 26 6.449 -4.593 -2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.200 -2.189 -2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.800 -2.724 -2.988 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.161 -5.021 -3.888 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.816 -6.185 -3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.909 -4.857 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.928 -1.063 -4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.137 -2.633 -5.373 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.512 -2.090 -4.891 1.00 0.00 H new ATOM 349 N PRO A 27 3.806 -6.542 -4.295 1.00 0.00 N ATOM 350 CA PRO A 27 3.689 -5.987 -5.669 1.00 0.00 C ATOM 351 C PRO A 27 2.539 -4.978 -5.817 1.00 0.00 C ATOM 352 O PRO A 27 2.630 -4.036 -6.611 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.227 -6.523 1.00 0.00 C ATOM 354 CG PRO A 27 2.783 -8.210 -5.610 1.00 0.00 C ATOM 355 CD PRO A 27 3.359 -7.955 -4.241 1.00 0.00 C ATOM 0 HA PRO A 27 4.579 -5.426 -5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.786 -6.993 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.361 -7.623 -6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.700 -8.083 -5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.983 -9.232 -5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.614 -8.108 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.189 -8.628 -4.026 1.00 0.00 H new ATOM 363 N GLY A 28 1.471 -5.196 -5.042 1.00 0.00 N ATOM 364 CA GLY A 28 0.315 -4.312 -5.070 1.00 0.00 C ATOM 365 C GLY A 28 -0.846 -4.846 -5.889 1.00 0.00 C ATOM 366 O GLY A 28 -1.989 -4.463 -5.638 1.00 0.00 O ATOM 0 H GLY A 28 1.389 -5.977 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.023 -4.139 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.618 -3.346 -5.474 1.00 0.00 H new ATOM 370 N ASN A 29 -0.559 -5.719 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.602 -6.301 -7.718 1.00 0.00 C ATOM 372 C ASN A 29 -1.737 -7.819 -7.472 1.00 0.00 C ATOM 373 O ASN A 29 -0.807 -8.572 -7.790 1.00 0.00 O ATOM 374 CB ASN A 29 -1.290 -6.039 -9.200 1.00 0.00 C ATOM 375 CG ASN A 29 -1.423 -4.577 -9.581 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.462 -3.812 -9.498 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.619 -4.182 -10.001 1.00 0.00 N ATOM 0 H ASN A 29 0.386 -6.038 -7.077 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.548 -5.823 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.276 -6.375 -9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.963 -6.633 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.769 -3.210 -10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.387 -4.851 -10.054 1.00 0.00 H new ATOM 384 N PRO A 30 -2.882 -8.308 -6.885 1.00 0.00 N ATOM 385 CA PRO A 30 -4.042 -7.480 -6.448 1.00 0.00 C ATOM 386 C PRO A 30 -3.734 -6.602 -5.226 1.00 0.00 C ATOM 387 O PRO A 30 -4.372 -5.565 -5.026 1.00 0.00 O ATOM 388 CB PRO A 30 -5.112 -8.522 -6.099 1.00 0.00 C ATOM 389 CG PRO A 30 -4.361 -9.766 -5.768 1.00 0.00 C ATOM 390 CD PRO A 30 -3.127 -9.749 -6.627 1.00 0.00 C ATOM 0 HA PRO A 30 -4.341 -6.775 -7.224 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.719 -8.194 -5.256 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.790 -8.684 -6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.099 -9.793 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.651 -5.970 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.281 -10.212 -6.118 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.280 -10.299 -7.555 1.00 0.00 H new ATOM 398 N ASP A 31 -2.751 -7.035 -4.421 1.00 0.00 N ATOM 399 CA ASP A 31 -2.322 -6.301 -3.221 1.00 0.00 C ATOM 400 C ASP A 31 -0.861 -6.609 -2.889 1.00 0.00 C ATOM 401 O ASP A 31 -0.364 -7.698 -3.191 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.617 -2.003 1.00 0.00 C ATOM 403 CG ASP A 31 -3.401 -8.108 -1.738 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.589 -8.677 -0.979 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.354 -8.699 -2.287 1.00 0.00 O ATOM 0 H ASP A 31 -2.234 -7.899 -4.583 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.418 -5.238 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.794 -6.149 -1.116 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.166 -2.161 1.00 0.00 H new ATOM 410 N GLY A 32 -0.189 -5.637 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.208 -5.799 -1.890 1.00 0.00 C ATOM 412 C GLY A 32 1.512 -5.210 -0.526 1.00 0.00 C ATOM 413 O GLY A 32 0.595 -4.861 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.593 -4.735 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.461 -6.859 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.841 -5.321 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.805 -5.099 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.246 -4.552 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.642 -3.092 0.947 1.00 0.00 C ATOM 420 O THR A 33 4.358 -2.712 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.428 -5.347 1.662 1.00 0.00 C ATOM 422 OG1 THR A 33 5.227 -5.913 0.614 1.00 0.00 O ATOM 423 CG2 THR A 33 3.931 -6.449 2.584 1.00 0.00 C ATOM 0 H THR A 33 3.566 -5.383 -0.822 1.00 0.00 H new ATOM 0 HA THR A 33 2.397 -4.635 1.753 1.00 0.00 H new ATOM 0 HB THR A 33 5.042 -4.657 2.240 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.875 -6.540 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.782 -6.998 2.987 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.362 -6.009 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.292 -7.132 2.024 1.00 0.00 H new ATOM 431 N CYS A 34 3.171 -2.284 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.451 -0.848 1.932 1.00 0.00 C ATOM 433 C CYS A 34 4.839 -0.562 2.511 1.00 0.00 C ATOM 434 O CYS A 34 5.078 -0.722 3.715 1.00 0.00 O ATOM 435 CB CYS A 34 2.370 -0.117 2.737 1.00 0.00 C ATOM 436 SG CYS A 34 0.744 -0.043 1.913 1.00 0.00 S ATOM 0 H CYS A 34 2.588 -2.607 2.676 1.00 0.00 H new ATOM 0 HA CYS A 34 3.439 -0.479 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.254 -0.612 3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.709 0.899 2.939 1.00 0.00 H new ATOM 441 N TYR A 35 5.746 -0.162 1.621 1.00 0.00 N ATOM 442 CA TYR A 35 7.122 0.165 1.986 1.00 0.00 C ATOM 443 C TYR A 35 7.389 1.651 1.803 1.00 0.00 C ATOM 444 O TYR A 35 6.827 2.283 0.906 1.00 0.00 O ATOM 445 CB TYR A 35 8.112 -0.647 1.142 1.00 0.00 C ATOM 446 CG TYR A 35 8.253 -2.087 1.584 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.956 -2.412 2.738 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.681 -3.122 0.851 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.087 -3.720 3.151 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.807 -4.435 1.258 1.00 0.00 C ATOM 451 CZ TYR A 35 8.510 -4.730 2.409 1.00 0.00 C ATOM 452 OH TYR A 35 8.638 -6.038 2.816 1.00 0.00 O ATOM 0 H TYR A 35 5.547 -0.056 0.626 1.00 0.00 H new ATOM 0 HA TYR A 35 7.260 -0.090 3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.790 -0.626 0.101 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.090 -0.167 1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.408 -1.624 3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.130 -2.895 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.638 -3.953 4.050 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.358 -5.228 0.679 1.00 0.00 H new ATOM 0 HH TYR A 35 8.173 -6.624 2.184 1.00 0.00 H new ATOM 462 N TYR A 36 8.259 2.202 2.658 1.00 0.00 N ATOM 463 CA TYR A 36 8.608 3.626 2.603 1.00 0.00 C ATOM 464 C TYR A 36 9.614 3.908 1.489 1.00 0.00 C ATOM 465 O TYR A 36 10.646 3.239 1.389 1.00 0.00 O ATOM 466 CB TYR A 36 9.170 4.100 3.946 1.00 0.00 C ATOM 467 CG TYR A 36 8.180 4.889 4.781 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.833 6.194 4.442 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.596 4.332 5.912 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.936 6.916 5.204 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.698 5.049 6.679 1.00 0.00 C ATOM 472 CZ TYR A 36 6.371 6.340 6.322 1.00 0.00 C ATOM 473 OH TYR A 36 5.478 7.057 7.084 1.00 0.00 O ATOM 0 H TYR A 36 8.734 1.683 3.396 1.00 0.00 H new ATOM 0 HA TYR A 36 7.694 4.179 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.502 3.233 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.050 4.717 3.763 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.273 6.650 3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.848 3.321 6.196 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.678 7.927 4.926 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.254 4.600 7.555 1.00 0.00 H new ATOM 0 HH TYR A 36 5.172 6.506 7.835 1.00 0.00 H new ATOM 483 N LEU A 37 9.292 4.906 0.658 1.00 0.00 N ATOM 484 CA LEU A 37 10.142 5.301 -0.468 1.00 0.00 C ATOM 485 C LEU A 37 11.269 6.237 -0.020 1.00 0.00 C ATOM 486 O LEU A 37 10.962 7.329 0.506 1.00 0.00 O ATOM 487 CB LEU A 37 9.301 5.975 -1.565 1.00 0.00 C ATOM 488 CG LEU A 37 8.294 5.066 -2.285 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.112 5.880 -2.786 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.958 4.331 -3.445 1.00 0.00 C ATOM 491 OXT LEU A 37 12.448 5.867 -0.199 1.00 0.00 O ATOM 0 H LEU A 37 8.440 5.459 0.747 1.00 0.00 H new ATOM 0 HA LEU A 37 10.596 4.396 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.757 6.808 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.978 6.397 -2.308 1.00 0.00 H new ATOM 0 HG LEU A 37 7.934 4.325 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.407 5.222 -3.294 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.617 6.360 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.464 6.642 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.225 3.694 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.349 5.056 -4.159 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.776 3.718 -3.067 1.00 0.00 H new