USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 hydrogens (7 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 20 DPR H : A 20 DPR N : A 19 ASP C :(H bumps) USER MOD Set 1.1: A 1 ASN N :NH3+ 176:sc= 1.21 (180deg=0) USER MOD Set 1.2: A 23 TYR OH : rot -113:sc= 2.13 USER MOD Single : A 1 ASN : amide:sc=-0.000588 K(o=-0.00059,f=-0.71) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0634) USER MOD Single : A 8 LYS NZ :NH3+ -151:sc= 0.407 (180deg=0.284) USER MOD Single : A 9 LYS NZ :NH3+ -165:sc= -0.0231 (180deg=-0.253) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.497 9.860 1.517 1.00 0.00 N ATOM 2 CA ASN A 1 -1.991 9.245 2.758 1.00 0.00 C ATOM 3 C ASN A 1 -2.829 8.011 2.459 1.00 0.00 C ATOM 4 O ASN A 1 -2.374 6.882 2.635 1.00 0.00 O ATOM 5 CB ASN A 1 -2.801 10.244 3.596 1.00 0.00 C ATOM 6 CG ASN A 1 -1.980 11.406 4.105 1.00 0.00 C ATOM 7 OD1 ASN A 1 -0.780 11.276 4.355 1.00 0.00 O ATOM 8 ND2 ASN A 1 -2.607 12.540 4.275 1.00 0.00 N ATOM 0 H1 ASN A 1 -0.986 10.737 1.744 1.00 0.00 H new ATOM 0 H2 ASN A 1 -0.855 9.200 1.034 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.301 10.079 0.894 1.00 0.00 H new ATOM 0 HA ASN A 1 -1.119 8.942 3.338 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -3.625 10.627 2.994 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.242 9.721 4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -2.102 13.354 4.625 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.601 12.611 4.057 1.00 0.00 H new ATOM 17 N ASP A 2 -4.026 8.220 1.913 1.00 0.00 N ATOM 18 CA ASP A 2 -4.981 7.120 1.639 1.00 0.00 C ATOM 19 C ASP A 2 -4.568 6.247 0.479 1.00 0.00 C ATOM 20 O ASP A 2 -5.183 5.217 0.222 1.00 0.00 O ATOM 21 CB ASP A 2 -6.420 7.614 1.437 1.00 0.00 C ATOM 22 CG ASP A 2 -7.115 8.027 2.709 1.00 0.00 C ATOM 23 OD1 ASP A 2 -7.914 7.234 3.253 1.00 0.00 O ATOM 24 OD2 ASP A 2 -6.881 9.148 3.197 1.00 0.00 O ATOM 0 H ASP A 2 -4.369 9.143 1.646 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.956 6.508 2.541 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -6.409 8.461 0.751 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.000 6.824 0.959 1.00 0.00 H new ATOM 29 N LYS A 3 -3.509 6.631 -0.185 1.00 0.00 N ATOM 30 CA LYS A 3 -2.970 5.865 -1.311 1.00 0.00 C ATOM 31 C LYS A 3 -2.534 4.489 -0.865 1.00 0.00 C ATOM 32 O LYS A 3 -2.583 3.542 -1.633 1.00 0.00 O ATOM 33 CB LYS A 3 -1.808 6.581 -1.970 1.00 0.00 C ATOM 34 CG LYS A 3 -2.178 7.906 -2.569 1.00 0.00 C ATOM 35 CD LYS A 3 -1.016 8.524 -3.285 1.00 0.00 C ATOM 36 CE LYS A 3 -1.419 9.830 -3.922 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.306 10.447 -4.655 1.00 0.00 N ATOM 0 H LYS A 3 -2.986 7.481 0.028 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.771 5.766 -2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.021 6.733 -1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.394 5.942 -2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.008 7.774 -3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.523 8.579 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.198 8.692 -2.585 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.646 7.839 -4.049 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.253 9.660 -4.603 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.772 10.516 -3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.623 11.342 -5.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.480 10.633 -4.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.014 9.803 -5.406 1.00 0.00 H new ATOM 51 N CYS A 4 -2.160 4.383 0.395 1.00 0.00 N ATOM 52 CA CYS A 4 -1.754 3.121 0.986 1.00 0.00 C ATOM 53 C CYS A 4 -2.905 2.116 0.906 1.00 0.00 C ATOM 54 O CYS A 4 -2.715 0.923 0.633 1.00 0.00 O ATOM 55 CB CYS A 4 -1.386 3.348 2.449 1.00 0.00 C ATOM 56 SG CYS A 4 -0.685 1.903 3.263 1.00 0.00 S ATOM 0 H CYS A 4 -2.129 5.172 1.041 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.894 2.728 0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.671 4.168 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.277 3.661 2.992 1.00 0.00 H new ATOM 61 N LYS A 5 -4.106 2.630 1.069 1.00 0.00 N ATOM 62 CA LYS A 5 -5.299 1.826 1.102 1.00 0.00 C ATOM 63 C LYS A 5 -5.714 1.479 -0.321 1.00 0.00 C ATOM 64 O LYS A 5 -6.333 0.446 -0.566 1.00 0.00 O ATOM 65 CB LYS A 5 -6.403 2.599 1.818 1.00 0.00 C ATOM 66 CG LYS A 5 -5.940 3.196 3.142 1.00 0.00 C ATOM 67 CD LYS A 5 -7.034 3.987 3.815 1.00 0.00 C ATOM 68 CE LYS A 5 -6.512 4.749 5.024 1.00 0.00 C ATOM 69 NZ LYS A 5 -5.884 3.875 6.028 1.00 0.00 N ATOM 0 H LYS A 5 -4.278 3.629 1.183 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.114 0.898 1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.761 3.398 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.247 1.934 2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.610 2.396 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.079 3.842 2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.468 4.688 3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.832 3.313 4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.787 5.492 4.693 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.336 5.292 5.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.640 4.434 6.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.547 3.119 6.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.021 3.454 5.630 1.00 0.00 H new ATOM 83 N GLU A 6 -5.367 2.354 -1.256 1.00 0.00 N ATOM 84 CA GLU A 6 -5.623 2.103 -2.662 1.00 0.00 C ATOM 85 C GLU A 6 -4.697 1.001 -3.131 1.00 0.00 C ATOM 86 O GLU A 6 -5.130 -0.019 -3.660 1.00 0.00 O ATOM 87 CB GLU A 6 -5.362 3.355 -3.518 1.00 0.00 C ATOM 88 CG GLU A 6 -6.202 4.565 -3.175 1.00 0.00 C ATOM 89 CD GLU A 6 -5.908 5.736 -4.086 1.00 0.00 C ATOM 90 OE1 GLU A 6 -6.637 5.927 -5.091 1.00 0.00 O ATOM 91 OE2 GLU A 6 -4.959 6.487 -3.822 1.00 0.00 O ATOM 0 H GLU A 6 -4.907 3.244 -1.062 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.670 1.820 -2.775 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.310 3.626 -3.423 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.533 3.101 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.258 4.305 -3.248 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.015 4.854 -2.141 1.00 0.00 H new ATOM 98 N LEU A 7 -3.416 1.199 -2.871 1.00 0.00 N ATOM 99 CA LEU A 7 -2.374 0.291 -3.311 1.00 0.00 C ATOM 100 C LEU A 7 -2.505 -1.087 -2.679 1.00 0.00 C ATOM 101 O LEU A 7 -2.210 -2.083 -3.325 1.00 0.00 O ATOM 102 CB LEU A 7 -0.979 0.873 -3.053 1.00 0.00 C ATOM 103 CG LEU A 7 -0.654 2.215 -3.733 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.754 2.647 -3.410 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.848 2.140 -5.237 1.00 0.00 C ATOM 0 H LEU A 7 -3.069 2.001 -2.345 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.502 0.170 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.856 0.998 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.239 0.140 -3.375 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.350 2.957 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.964 3.598 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.861 2.763 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.456 1.893 -3.765 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.609 3.105 -5.683 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.190 1.376 -5.651 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.884 1.884 -5.458 1.00 0.00 H new ATOM 117 N LYS A 8 -2.960 -1.152 -1.430 1.00 0.00 N ATOM 118 CA LYS A 8 -3.137 -2.445 -0.765 1.00 0.00 C ATOM 119 C LYS A 8 -4.203 -3.287 -1.477 1.00 0.00 C ATOM 120 O LYS A 8 -4.113 -4.510 -1.518 1.00 0.00 O ATOM 121 CB LYS A 8 -3.503 -2.276 0.714 1.00 0.00 C ATOM 122 CG LYS A 8 -3.571 -3.595 1.482 1.00 0.00 C ATOM 123 CD LYS A 8 -2.191 -4.237 1.617 1.00 0.00 C ATOM 124 CE LYS A 8 -2.281 -5.661 2.139 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.851 -6.586 1.132 1.00 0.00 N ATOM 0 H LYS A 8 -3.210 -0.341 -0.864 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.182 -2.967 -0.820 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.768 -1.626 1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.467 -1.773 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.990 -3.419 2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.244 -4.282 0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.693 -4.236 0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.577 -3.641 2.292 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.288 -6.005 2.426 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.897 -5.679 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.343 -7.365 1.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.525 -6.071 0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.086 -6.972 0.543 1.00 0.00 H new ATOM 139 N LYS A 9 -5.194 -2.622 -2.038 1.00 0.00 N ATOM 140 CA LYS A 9 -6.244 -3.303 -2.762 1.00 0.00 C ATOM 141 C LYS A 9 -5.774 -3.629 -4.173 1.00 0.00 C ATOM 142 O LYS A 9 -6.116 -4.677 -4.722 1.00 0.00 O ATOM 143 CB LYS A 9 -7.524 -2.449 -2.798 1.00 0.00 C ATOM 144 CG LYS A 9 -8.690 -3.061 -3.588 1.00 0.00 C ATOM 145 CD LYS A 9 -9.132 -4.403 -3.017 1.00 0.00 C ATOM 146 CE LYS A 9 -10.339 -4.956 -3.764 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.533 -4.081 -3.634 1.00 0.00 N ATOM 0 H LYS A 9 -5.292 -1.607 -2.005 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.477 -4.235 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.853 -2.270 -1.774 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.283 -1.478 -3.229 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.533 -2.370 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.393 -3.191 -4.629 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.308 -5.114 -3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.377 -4.288 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.089 -5.071 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.576 -5.949 -3.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.381 -4.604 -3.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.639 -3.784 -2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.415 -3.241 -4.236 1.00 0.00 H new ATOM 161 N ARG A 10 -4.988 -2.723 -4.754 1.00 0.00 N ATOM 162 CA ARG A 10 -4.452 -2.913 -6.101 1.00 0.00 C ATOM 163 C ARG A 10 -3.497 -4.093 -6.130 1.00 0.00 C ATOM 164 O ARG A 10 -3.418 -4.818 -7.124 1.00 0.00 O ATOM 165 CB ARG A 10 -3.726 -1.672 -6.598 1.00 0.00 C ATOM 166 CG ARG A 10 -4.570 -0.418 -6.678 1.00 0.00 C ATOM 167 CD ARG A 10 -3.755 0.724 -7.237 1.00 0.00 C ATOM 168 NE ARG A 10 -4.454 2.011 -7.172 1.00 0.00 N ATOM 169 CZ ARG A 10 -3.946 3.172 -7.594 1.00 0.00 C ATOM 170 NH1 ARG A 10 -2.767 3.203 -8.202 1.00 0.00 N ATOM 171 NH2 ARG A 10 -4.627 4.298 -7.428 1.00 0.00 N ATOM 0 H ARG A 10 -4.708 -1.848 -4.311 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.299 -3.106 -6.760 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.879 -1.479 -5.940 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.320 -1.881 -7.588 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.441 -0.596 -7.309 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.943 -0.158 -5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.817 0.798 -6.686 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.499 0.507 -8.274 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.394 2.021 -6.777 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.246 2.339 -8.348 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.382 4.091 -8.523 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.542 4.279 -6.977 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.236 5.183 -7.751 1.00 0.00 H new ATOM 185 N TYR A 11 -2.771 -4.270 -5.051 1.00 0.00 N ATOM 186 CA TYR A 11 -1.870 -5.395 -4.886 1.00 0.00 C ATOM 187 C TYR A 11 -2.372 -6.217 -3.694 1.00 0.00 C ATOM 188 O TYR A 11 -1.800 -6.152 -2.598 1.00 0.00 O ATOM 189 CB TYR A 11 -0.426 -4.905 -4.622 1.00 0.00 C ATOM 190 CG TYR A 11 0.121 -3.946 -5.669 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.127 -2.582 -5.576 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.875 -4.398 -6.740 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.351 -1.701 -6.514 1.00 0.00 C ATOM 194 CE2 TYR A 11 1.362 -3.517 -7.687 1.00 0.00 C ATOM 195 CZ TYR A 11 1.092 -2.171 -7.567 1.00 0.00 C ATOM 196 OH TYR A 11 1.566 -1.292 -8.502 1.00 0.00 O ATOM 0 H TYR A 11 -2.787 -3.634 -4.254 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.853 -5.999 -5.793 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.395 -4.415 -3.649 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.232 -5.772 -4.563 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.709 -2.207 -4.747 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.085 -5.453 -6.836 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.145 -0.645 -6.423 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.951 -3.881 -8.516 1.00 0.00 H new ATOM 0 HH TYR A 11 2.073 -1.781 -9.183 1.00 0.00 H new ATOM 206 N PRO A 12 -3.469 -6.991 -3.880 1.00 0.00 N ATOM 207 CA PRO A 12 -4.159 -7.666 -2.780 1.00 0.00 C ATOM 208 C PRO A 12 -3.323 -8.726 -2.075 1.00 0.00 C ATOM 209 O PRO A 12 -3.465 -8.936 -0.872 1.00 0.00 O ATOM 210 CB PRO A 12 -5.383 -8.301 -3.448 1.00 0.00 C ATOM 211 CG PRO A 12 -5.001 -8.450 -4.875 1.00 0.00 C ATOM 212 CD PRO A 12 -4.121 -7.279 -5.181 1.00 0.00 C ATOM 0 HA PRO A 12 -4.401 -6.957 -1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.623 -9.265 -3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.265 -7.670 -3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.475 -9.390 -5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.881 -8.457 -5.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.390 -7.517 -5.953 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.697 -6.426 -5.539 1.00 0.00 H new ATOM 220 N ASN A 13 -2.427 -9.361 -2.798 1.00 0.00 N ATOM 221 CA ASN A 13 -1.626 -10.441 -2.222 1.00 0.00 C ATOM 222 C ASN A 13 -0.268 -9.935 -1.814 1.00 0.00 C ATOM 223 O ASN A 13 0.625 -10.709 -1.448 1.00 0.00 O ATOM 224 CB ASN A 13 -1.486 -11.625 -3.194 1.00 0.00 C ATOM 225 CG ASN A 13 -2.821 -12.244 -3.565 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.784 -12.183 -2.794 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.897 -12.850 -4.718 1.00 0.00 N ATOM 0 H ASN A 13 -2.229 -9.158 -3.778 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.149 -10.799 -1.335 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.983 -11.287 -4.100 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.851 -12.387 -2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.770 -13.291 -5.006 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.083 -12.882 -5.332 1.00 0.00 H new ATOM 234 N CYS A 14 -0.113 -8.650 -1.851 1.00 0.00 N ATOM 235 CA CYS A 14 1.125 -8.041 -1.505 1.00 0.00 C ATOM 236 C CYS A 14 0.905 -7.075 -0.361 1.00 0.00 C ATOM 237 O CYS A 14 -0.244 -6.731 -0.032 1.00 0.00 O ATOM 238 CB CYS A 14 1.683 -7.301 -2.711 1.00 0.00 C ATOM 239 SG CYS A 14 1.826 -8.323 -4.219 1.00 0.00 S ATOM 0 H CYS A 14 -0.845 -7.994 -2.123 1.00 0.00 H new ATOM 0 HA CYS A 14 1.838 -8.806 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.043 -6.445 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.668 -6.908 -2.458 1.00 0.00 H new ATOM 244 N GLU A 15 1.974 -6.657 0.238 1.00 0.00 N ATOM 245 CA GLU A 15 1.948 -5.702 1.307 1.00 0.00 C ATOM 246 C GLU A 15 2.464 -4.402 0.812 1.00 0.00 C ATOM 247 O GLU A 15 3.432 -4.362 0.069 1.00 0.00 O ATOM 248 CB GLU A 15 2.820 -6.152 2.467 1.00 0.00 C ATOM 249 CG GLU A 15 2.259 -7.302 3.241 1.00 0.00 C ATOM 250 CD GLU A 15 0.953 -6.955 3.893 1.00 0.00 C ATOM 251 OE1 GLU A 15 -0.097 -7.435 3.441 1.00 0.00 O ATOM 252 OE2 GLU A 15 0.956 -6.182 4.882 1.00 0.00 O ATOM 0 H GLU A 15 2.912 -6.975 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 15 0.919 -5.608 1.653 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.802 -6.430 2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.969 -5.310 3.144 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.117 -8.153 2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.975 -7.610 4.003 1.00 0.00 H new ATOM 259 N VAL A 16 1.821 -3.356 1.178 1.00 0.00 N ATOM 260 CA VAL A 16 2.287 -2.062 0.849 1.00 0.00 C ATOM 261 C VAL A 16 2.745 -1.421 2.131 1.00 0.00 C ATOM 262 O VAL A 16 1.935 -1.136 3.016 1.00 0.00 O ATOM 263 CB VAL A 16 1.200 -1.197 0.158 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.783 0.137 -0.296 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.602 -1.941 -1.026 1.00 0.00 C ATOM 0 H VAL A 16 0.954 -3.373 1.716 1.00 0.00 H new ATOM 0 HA VAL A 16 3.103 -2.139 0.130 1.00 0.00 H new ATOM 0 HB VAL A 16 0.409 -1.000 0.882 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.005 0.729 -0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.168 0.679 0.568 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.593 -0.042 -1.003 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.159 -1.320 -1.499 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.387 -2.167 -1.748 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.149 -2.870 -0.681 1.00 0.00 H new ATOM 275 N ARG A 17 4.036 -1.301 2.268 1.00 0.00 N ATOM 276 CA ARG A 17 4.622 -0.687 3.422 1.00 0.00 C ATOM 277 C ARG A 17 4.601 0.792 3.223 1.00 0.00 C ATOM 278 O ARG A 17 5.269 1.332 2.331 1.00 0.00 O ATOM 279 CB ARG A 17 6.032 -1.214 3.688 1.00 0.00 C ATOM 280 CG ARG A 17 6.045 -2.683 4.072 1.00 0.00 C ATOM 281 CD ARG A 17 7.431 -3.177 4.443 1.00 0.00 C ATOM 282 NE ARG A 17 8.384 -3.148 3.320 1.00 0.00 N ATOM 283 CZ ARG A 17 9.127 -4.195 2.937 1.00 0.00 C ATOM 284 NH1 ARG A 17 8.860 -5.411 3.393 1.00 0.00 N ATOM 285 NH2 ARG A 17 10.088 -4.026 2.049 1.00 0.00 N ATOM 0 H ARG A 17 4.712 -1.628 1.578 1.00 0.00 H new ATOM 0 HA ARG A 17 4.042 -0.940 4.310 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.643 -1.070 2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.489 -0.630 4.486 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.370 -2.841 4.913 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.663 -3.275 3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.821 -2.565 5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.356 -4.197 4.820 1.00 0.00 H new ATOM 0 HE ARG A 17 8.485 -2.276 2.801 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.084 -5.554 4.040 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.430 -6.203 3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.263 -3.101 1.657 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.656 -4.820 1.755 1.00 0.00 H new ATOM 299 N CYS A 18 3.808 1.431 4.005 1.00 0.00 N ATOM 300 CA CYS A 18 3.548 2.817 3.850 1.00 0.00 C ATOM 301 C CYS A 18 4.138 3.619 4.973 1.00 0.00 C ATOM 302 O CYS A 18 3.945 3.305 6.150 1.00 0.00 O ATOM 303 CB CYS A 18 2.051 3.020 3.812 1.00 0.00 C ATOM 304 SG CYS A 18 1.216 1.942 2.613 1.00 0.00 S ATOM 0 H CYS A 18 3.313 0.998 4.785 1.00 0.00 H new ATOM 0 HA CYS A 18 4.009 3.160 2.924 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.640 2.836 4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.838 4.060 3.566 1.00 0.00 H new ATOM 309 N ASP A 19 4.860 4.635 4.611 1.00 0.00 N ATOM 310 CA ASP A 19 5.414 5.577 5.547 1.00 0.00 C ATOM 311 C ASP A 19 5.059 6.965 5.053 1.00 0.00 C ATOM 312 O ASP A 19 5.823 7.561 4.300 1.00 0.00 O ATOM 313 CB ASP A 19 6.957 5.458 5.693 1.00 0.00 C ATOM 314 CG ASP A 19 7.450 4.135 6.245 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.071 3.349 5.489 1.00 0.00 O ATOM 316 OD2 ASP A 19 7.257 3.870 7.462 1.00 0.00 O ATOM 0 H ASP A 19 5.088 4.840 3.638 1.00 0.00 H new ATOM 0 HA ASP A 19 4.997 5.371 6.533 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.412 5.619 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.308 6.259 6.344 1.00 0.00 H new HETATM 321 N DPR A 20 3.868 7.477 5.392 1.00 0.00 N HETATM 322 CA DPR A 20 3.394 8.791 4.924 1.00 0.00 C HETATM 323 CB DPR A 20 2.079 8.978 5.691 1.00 0.00 C HETATM 324 CG DPR A 20 2.232 8.063 6.836 1.00 0.00 C HETATM 325 CD DPR A 20 2.871 6.858 6.268 1.00 0.00 C HETATM 326 C DPR A 20 3.132 8.775 3.423 1.00 0.00 C HETATM 327 O DPR A 20 2.219 8.094 2.957 1.00 0.00 O HETATM 0 HG3 DPR A 20 2.848 8.507 7.618 1.00 0.00 H new HETATM 0 HG2 DPR A 20 1.268 7.826 7.285 1.00 0.00 H new HETATM 0 HD3 DPR A 20 2.166 6.234 5.719 1.00 0.00 H new HETATM 0 HD2 DPR A 20 3.325 6.229 7.034 1.00 0.00 H new HETATM 0 HB3 DPR A 20 1.943 10.010 6.014 1.00 0.00 H new HETATM 0 HB2 DPR A 20 1.215 8.719 5.080 1.00 0.00 H new HETATM 0 HA DPR A 20 4.117 9.589 5.095 1.00 0.00 H new ATOM 335 N PRO A 21 3.930 9.518 2.645 1.00 0.00 N ATOM 336 CA PRO A 21 3.836 9.513 1.195 1.00 0.00 C ATOM 337 C PRO A 21 4.696 8.395 0.579 1.00 0.00 C ATOM 338 O PRO A 21 4.779 8.254 -0.649 1.00 0.00 O ATOM 339 CB PRO A 21 4.397 10.881 0.816 1.00 0.00 C ATOM 340 CG PRO A 21 5.417 11.177 1.868 1.00 0.00 C ATOM 341 CD PRO A 21 4.961 10.471 3.123 1.00 0.00 C ATOM 0 HA PRO A 21 2.822 9.336 0.837 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.846 10.864 -0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.614 11.639 0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.402 10.825 1.562 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.500 12.251 2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.786 9.954 3.612 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.550 11.173 3.849 1.00 0.00 H new ATOM 349 N ARG A 22 5.341 7.615 1.425 1.00 0.00 N ATOM 350 CA ARG A 22 6.193 6.534 0.951 1.00 0.00 C ATOM 351 C ARG A 22 5.392 5.260 0.892 1.00 0.00 C ATOM 352 O ARG A 22 4.814 4.859 1.890 1.00 0.00 O ATOM 353 CB ARG A 22 7.377 6.328 1.883 1.00 0.00 C ATOM 354 CG ARG A 22 8.306 5.214 1.453 1.00 0.00 C ATOM 355 CD ARG A 22 9.289 4.861 2.539 1.00 0.00 C ATOM 356 NE ARG A 22 10.232 3.848 2.092 1.00 0.00 N ATOM 357 CZ ARG A 22 10.820 2.947 2.878 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.363 2.722 4.121 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.806 2.210 2.393 1.00 0.00 N ATOM 0 H ARG A 22 5.294 7.706 2.440 1.00 0.00 H new ATOM 0 HA ARG A 22 6.566 6.797 -0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.944 7.257 1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.006 6.112 2.885 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.721 4.333 1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.847 5.516 0.556 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.831 5.755 2.846 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.751 4.498 3.415 1.00 0.00 H new ATOM 0 HE ARG A 22 10.461 3.826 1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.559 3.243 4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.820 2.030 4.715 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.108 2.335 1.427 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.264 1.517 2.985 1.00 0.00 H new ATOM 373 N TYR A 23 5.366 4.624 -0.249 1.00 0.00 N ATOM 374 CA TYR A 23 4.614 3.398 -0.410 1.00 0.00 C ATOM 375 C TYR A 23 5.483 2.378 -1.109 1.00 0.00 C ATOM 376 O TYR A 23 5.825 2.543 -2.286 1.00 0.00 O ATOM 377 CB TYR A 23 3.322 3.646 -1.218 1.00 0.00 C ATOM 378 CG TYR A 23 2.471 4.769 -0.663 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.318 5.957 -1.356 1.00 0.00 C ATOM 380 CD2 TYR A 23 1.879 4.659 0.577 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.602 7.005 -0.819 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.154 5.690 1.111 1.00 0.00 C ATOM 383 CZ TYR A 23 1.020 6.858 0.414 1.00 0.00 C ATOM 384 OH TYR A 23 0.343 7.898 0.980 1.00 0.00 O ATOM 0 H TYR A 23 5.858 4.933 -1.087 1.00 0.00 H new ATOM 0 HA TYR A 23 4.325 3.024 0.572 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.586 3.877 -2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.733 2.729 -1.237 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.767 6.065 -2.333 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.989 3.742 1.138 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.500 7.932 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.689 5.581 2.080 1.00 0.00 H new ATOM 0 HH TYR A 23 0.821 8.203 1.779 1.00 0.00 H new ATOM 394 N GLU A 24 5.888 1.377 -0.389 1.00 0.00 N ATOM 395 CA GLU A 24 6.712 0.339 -0.938 1.00 0.00 C ATOM 396 C GLU A 24 5.966 -0.979 -0.909 1.00 0.00 C ATOM 397 O GLU A 24 5.691 -1.530 0.157 1.00 0.00 O ATOM 398 CB GLU A 24 8.025 0.222 -0.168 1.00 0.00 C ATOM 399 CG GLU A 24 8.925 -0.880 -0.685 1.00 0.00 C ATOM 400 CD GLU A 24 10.185 -1.015 0.100 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.141 -1.553 1.213 1.00 0.00 O ATOM 402 OE2 GLU A 24 11.255 -0.624 -0.401 1.00 0.00 O ATOM 0 H GLU A 24 5.657 1.255 0.597 1.00 0.00 H new ATOM 0 HA GLU A 24 6.948 0.593 -1.971 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.557 1.172 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.806 0.040 0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.384 -1.826 -0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.172 -0.681 -1.728 1.00 0.00 H new ATOM 409 N VAL A 25 5.630 -1.471 -2.058 1.00 0.00 N ATOM 410 CA VAL A 25 4.919 -2.711 -2.155 1.00 0.00 C ATOM 411 C VAL A 25 5.896 -3.890 -2.207 1.00 0.00 C ATOM 412 O VAL A 25 6.929 -3.844 -2.891 1.00 0.00 O ATOM 413 CB VAL A 25 3.900 -2.722 -3.345 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.574 -2.426 -4.674 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.135 -4.035 -3.414 1.00 0.00 C ATOM 0 H VAL A 25 5.838 -1.029 -2.954 1.00 0.00 H new ATOM 0 HA VAL A 25 4.318 -2.822 -1.253 1.00 0.00 H new ATOM 0 HB VAL A 25 3.185 -1.922 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.831 -2.444 -5.471 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.040 -1.441 -4.634 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.336 -3.180 -4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.438 -4.006 -4.251 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.836 -4.858 -3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.582 -4.183 -2.486 1.00 0.00 H new ATOM 425 N HIS A 26 5.604 -4.884 -1.432 1.00 0.00 N ATOM 426 CA HIS A 26 6.381 -6.083 -1.340 1.00 0.00 C ATOM 427 C HIS A 26 5.434 -7.258 -1.487 1.00 0.00 C ATOM 428 O HIS A 26 4.386 -7.288 -0.852 1.00 0.00 O ATOM 429 CB HIS A 26 7.091 -6.135 0.030 1.00 0.00 C ATOM 430 CG HIS A 26 7.932 -7.360 0.259 1.00 0.00 C ATOM 431 ND1 HIS A 26 7.486 -8.481 0.927 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.211 -7.622 -0.100 1.00 0.00 C ATOM 433 CE1 HIS A 26 8.481 -9.371 0.955 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.556 -8.897 0.343 1.00 0.00 N ATOM 0 H HIS A 26 4.787 -4.885 -0.821 1.00 0.00 H new ATOM 0 HA HIS A 26 7.141 -6.114 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.724 -5.253 0.129 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.338 -6.076 0.816 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.860 -6.950 -0.643 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.418 -10.346 1.415 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.452 -9.369 0.221 1.00 0.00 H new ATOM 442 N CYS A 27 5.768 -8.179 -2.324 1.00 0.00 N ATOM 443 CA CYS A 27 4.949 -9.339 -2.514 1.00 0.00 C ATOM 444 C CYS A 27 5.688 -10.547 -1.970 1.00 0.00 C ATOM 445 O CYS A 27 5.504 -10.884 -0.792 1.00 0.00 O ATOM 446 CB CYS A 27 4.611 -9.527 -4.000 1.00 0.00 C ATOM 447 SG CYS A 27 3.761 -8.102 -4.780 1.00 0.00 S ATOM 448 OXT CYS A 27 6.504 -11.143 -2.709 1.00 0.00 O ATOM 0 H CYS A 27 6.612 -8.155 -2.897 1.00 0.00 H new ATOM 0 HA CYS A 27 4.007 -9.217 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.533 -9.725 -4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.981 -10.410 -4.106 1.00 0.00 H new TER 453 CYS A 27