USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 1 LEU N :NH3+ -178:sc= 1.27 (180deg=1.12) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 167:sc= -0.0455 (180deg=-0.241) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 20 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.71) USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= 1.22 (180deg=0.886) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0401 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.683 0.883 5.362 1.00 0.00 N ATOM 2 CA LEU A 1 3.505 0.051 4.455 1.00 0.00 C ATOM 3 C LEU A 1 2.670 -1.065 3.852 1.00 0.00 C ATOM 4 O LEU A 1 1.894 -1.719 4.547 1.00 0.00 O ATOM 5 CB LEU A 1 4.695 -0.555 5.207 1.00 0.00 C ATOM 6 CG LEU A 1 5.807 0.420 5.595 1.00 0.00 C ATOM 7 CD1 LEU A 1 6.814 -0.265 6.505 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.504 0.962 4.352 1.00 0.00 C ATOM 0 H1 LEU A 1 3.261 1.661 5.739 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.875 1.275 4.837 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.334 0.299 6.148 1.00 0.00 H new ATOM 0 HA LEU A 1 3.877 0.693 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.322 -1.031 6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.128 -1.342 4.589 1.00 0.00 H new ATOM 0 HG LEU A 1 5.359 1.256 6.132 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.600 0.440 6.774 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.312 -0.610 7.409 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.253 -1.117 5.986 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.292 1.654 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 1 6.940 0.136 3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.779 1.484 3.727 1.00 0.00 H new ATOM 22 N CYS A 2 2.834 -1.280 2.558 1.00 0.00 N ATOM 23 CA CYS A 2 2.114 -2.330 1.862 1.00 0.00 C ATOM 24 C CYS A 2 3.096 -3.361 1.326 1.00 0.00 C ATOM 25 O CYS A 2 3.613 -3.225 0.218 1.00 0.00 O ATOM 26 CB CYS A 2 1.300 -1.741 0.714 1.00 0.00 C ATOM 27 SG CYS A 2 0.310 -0.277 1.165 1.00 0.00 S ATOM 0 H CYS A 2 3.463 -0.738 1.966 1.00 0.00 H new ATOM 0 HA CYS A 2 1.433 -2.814 2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.979 -1.470 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.632 -2.510 0.326 1.00 0.00 H new ATOM 32 N LEU A 3 3.364 -4.377 2.125 1.00 0.00 N ATOM 33 CA LEU A 3 4.322 -5.406 1.756 1.00 0.00 C ATOM 34 C LEU A 3 3.630 -6.547 1.019 1.00 0.00 C ATOM 35 O LEU A 3 3.929 -6.817 -0.143 1.00 0.00 O ATOM 36 CB LEU A 3 5.055 -5.949 2.992 1.00 0.00 C ATOM 37 CG LEU A 3 6.049 -4.994 3.667 1.00 0.00 C ATOM 38 CD1 LEU A 3 5.332 -3.848 4.360 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.914 -5.749 4.661 1.00 0.00 C ATOM 0 H LEU A 3 2.930 -4.513 3.038 1.00 0.00 H new ATOM 0 HA LEU A 3 5.057 -4.951 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.309 -6.244 3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.591 -6.852 2.702 1.00 0.00 H new ATOM 0 HG LEU A 3 6.686 -4.571 2.890 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.065 -3.190 4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.754 -3.285 3.628 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.662 -4.246 5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.614 -5.059 5.132 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.281 -6.201 5.425 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.469 -6.530 4.141 1.00 0.00 H new ATOM 51 N SER A 4 2.696 -7.202 1.693 1.00 0.00 N ATOM 52 CA SER A 4 1.990 -8.333 1.110 1.00 0.00 C ATOM 53 C SER A 4 0.797 -7.863 0.282 1.00 0.00 C ATOM 54 O SER A 4 0.419 -8.500 -0.698 1.00 0.00 O ATOM 55 CB SER A 4 1.517 -9.276 2.216 1.00 0.00 C ATOM 56 OG SER A 4 2.571 -9.566 3.120 1.00 0.00 O ATOM 0 H SER A 4 2.410 -6.970 2.644 1.00 0.00 H new ATOM 0 HA SER A 4 2.677 -8.864 0.451 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.685 -8.822 2.755 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.145 -10.201 1.776 1.00 0.00 H new ATOM 0 HG SER A 4 2.245 -10.169 3.820 1.00 0.00 H new ATOM 62 N CYS A 5 0.224 -6.735 0.673 1.00 0.00 N ATOM 63 CA CYS A 5 -0.967 -6.220 0.020 1.00 0.00 C ATOM 64 C CYS A 5 -0.612 -5.336 -1.165 1.00 0.00 C ATOM 65 O CYS A 5 0.347 -4.564 -1.121 1.00 0.00 O ATOM 66 CB CYS A 5 -1.809 -5.437 1.023 1.00 0.00 C ATOM 67 SG CYS A 5 -0.853 -4.242 2.003 1.00 0.00 S ATOM 0 H CYS A 5 0.567 -6.158 1.441 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.541 -7.067 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.597 -4.907 0.487 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.299 -6.138 1.698 1.00 0.00 H new ATOM 72 N ARG A 6 -1.390 -5.463 -2.225 1.00 0.00 N ATOM 73 CA ARG A 6 -1.200 -4.661 -3.422 1.00 0.00 C ATOM 74 C ARG A 6 -2.347 -3.678 -3.571 1.00 0.00 C ATOM 75 O ARG A 6 -3.180 -3.545 -2.674 1.00 0.00 O ATOM 76 CB ARG A 6 -1.111 -5.546 -4.671 1.00 0.00 C ATOM 77 CG ARG A 6 0.143 -6.402 -4.755 1.00 0.00 C ATOM 78 CD ARG A 6 0.064 -7.628 -3.857 1.00 0.00 C ATOM 79 NE ARG A 6 -1.065 -8.489 -4.210 1.00 0.00 N ATOM 80 CZ ARG A 6 -1.252 -9.713 -3.720 1.00 0.00 C ATOM 81 NH1 ARG A 6 -0.384 -10.231 -2.860 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -2.317 -10.415 -4.084 1.00 0.00 N ATOM 0 H ARG A 6 -2.167 -6.121 -2.281 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.262 -4.116 -3.321 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.983 -6.199 -4.700 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.160 -4.910 -5.555 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.296 -6.719 -5.787 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.009 -5.803 -4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.992 -8.195 -3.934 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.031 -7.312 -2.818 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.752 -8.129 -4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.432 -9.691 -2.571 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.533 -11.169 -2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.991 -10.017 -4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.462 -11.353 -3.710 1.00 0.00 H new ATOM 96 N GLY A 7 -2.390 -2.994 -4.699 1.00 0.00 N ATOM 97 CA GLY A 7 -3.429 -2.013 -4.931 1.00 0.00 C ATOM 98 C GLY A 7 -2.859 -0.620 -5.053 1.00 0.00 C ATOM 99 O GLY A 7 -3.462 0.354 -4.604 1.00 0.00 O ATOM 0 H GLY A 7 -1.722 -3.099 -5.463 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.972 -2.266 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.148 -2.042 -4.112 1.00 0.00 H new ATOM 103 N GLY A 8 -1.691 -0.536 -5.659 1.00 0.00 N ATOM 104 CA GLY A 8 -1.015 0.727 -5.818 1.00 0.00 C ATOM 105 C GLY A 8 0.463 0.523 -6.037 1.00 0.00 C ATOM 106 O GLY A 8 1.007 -0.513 -5.654 1.00 0.00 O ATOM 0 H GLY A 8 -1.192 -1.335 -6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.441 1.268 -6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.174 1.343 -4.933 1.00 0.00 H new ATOM 110 N ASP A 9 1.112 1.497 -6.654 1.00 0.00 N ATOM 111 CA ASP A 9 2.530 1.389 -6.968 1.00 0.00 C ATOM 112 C ASP A 9 3.377 1.590 -5.724 1.00 0.00 C ATOM 113 O ASP A 9 2.845 1.821 -4.641 1.00 0.00 O ATOM 114 CB ASP A 9 2.935 2.406 -8.036 1.00 0.00 C ATOM 115 CG ASP A 9 2.286 2.133 -9.375 1.00 0.00 C ATOM 116 OD1 ASP A 9 1.353 2.876 -9.751 1.00 0.00 O ATOM 117 OD2 ASP A 9 2.699 1.170 -10.059 1.00 0.00 O1- ATOM 0 H ASP A 9 0.680 2.373 -6.948 1.00 0.00 H new ATOM 0 HA ASP A 9 2.704 0.385 -7.356 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.662 3.407 -7.701 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.019 2.393 -8.152 1.00 0.00 H new ATOM 122 N TYR A 10 4.690 1.506 -5.888 1.00 0.00 N ATOM 123 CA TYR A 10 5.622 1.662 -4.779 1.00 0.00 C ATOM 124 C TYR A 10 5.330 2.941 -4.006 1.00 0.00 C ATOM 125 O TYR A 10 5.259 2.931 -2.778 1.00 0.00 O ATOM 126 CB TYR A 10 7.058 1.688 -5.295 1.00 0.00 C ATOM 127 CG TYR A 10 8.086 1.839 -4.204 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.649 3.076 -3.919 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.493 0.743 -3.459 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.592 3.214 -2.921 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.433 0.873 -2.460 1.00 0.00 C ATOM 132 CZ TYR A 10 9.981 2.109 -2.194 1.00 0.00 C ATOM 133 OH TYR A 10 10.922 2.239 -1.198 1.00 0.00 O ATOM 0 H TYR A 10 5.137 1.329 -6.787 1.00 0.00 H new ATOM 0 HA TYR A 10 5.498 0.812 -4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.255 0.767 -5.844 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.167 2.510 -6.002 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.344 3.943 -4.487 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.067 -0.228 -3.665 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.023 4.182 -2.711 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.739 0.010 -1.888 1.00 0.00 H new ATOM 0 HH TYR A 10 11.082 1.366 -0.783 1.00 0.00 H new ATOM 143 N ASP A 11 5.138 4.028 -4.749 1.00 0.00 N ATOM 144 CA ASP A 11 4.788 5.329 -4.178 1.00 0.00 C ATOM 145 C ASP A 11 3.640 5.213 -3.178 1.00 0.00 C ATOM 146 O ASP A 11 3.629 5.877 -2.142 1.00 0.00 O ATOM 147 CB ASP A 11 4.410 6.291 -5.310 1.00 0.00 C ATOM 148 CG ASP A 11 3.687 7.531 -4.825 1.00 0.00 C ATOM 149 OD1 ASP A 11 4.354 8.500 -4.407 1.00 0.00 O ATOM 150 OD2 ASP A 11 2.440 7.552 -4.884 1.00 0.00 O1- ATOM 0 H ASP A 11 5.220 4.033 -5.766 1.00 0.00 H new ATOM 0 HA ASP A 11 5.653 5.714 -3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.314 6.590 -5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.778 5.767 -6.027 1.00 0.00 H new ATOM 155 N CYS A 12 2.692 4.343 -3.481 1.00 0.00 N ATOM 156 CA CYS A 12 1.555 4.123 -2.606 1.00 0.00 C ATOM 157 C CYS A 12 1.872 3.109 -1.522 1.00 0.00 C ATOM 158 O CYS A 12 1.332 3.176 -0.426 1.00 0.00 O ATOM 159 CB CYS A 12 0.348 3.646 -3.410 1.00 0.00 C ATOM 160 SG CYS A 12 -0.611 4.986 -4.181 1.00 0.00 S ATOM 0 H CYS A 12 2.688 3.776 -4.329 1.00 0.00 H new ATOM 0 HA CYS A 12 1.323 5.075 -2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.691 2.965 -4.189 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.309 3.075 -2.754 1.00 0.00 H new ATOM 165 N ARG A 13 2.767 2.182 -1.816 1.00 0.00 N ATOM 166 CA ARG A 13 3.025 1.071 -0.913 1.00 0.00 C ATOM 167 C ARG A 13 4.009 1.454 0.181 1.00 0.00 C ATOM 168 O ARG A 13 4.011 0.867 1.260 1.00 0.00 O ATOM 169 CB ARG A 13 3.528 -0.142 -1.699 1.00 0.00 C ATOM 170 CG ARG A 13 2.521 -0.630 -2.724 1.00 0.00 C ATOM 171 CD ARG A 13 2.886 -1.991 -3.296 1.00 0.00 C ATOM 172 NE ARG A 13 4.141 -1.969 -4.042 1.00 0.00 N ATOM 173 CZ ARG A 13 4.231 -2.182 -5.357 1.00 0.00 C ATOM 174 NH1 ARG A 13 3.135 -2.272 -6.109 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 5.419 -2.265 -5.933 1.00 0.00 N ATOM 0 H ARG A 13 3.326 2.175 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 13 2.086 0.809 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.459 0.117 -2.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.756 -0.951 -1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.535 -0.686 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.452 0.095 -3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.963 -2.713 -2.483 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.084 -2.332 -3.951 1.00 0.00 H new ATOM 0 HE ARG A 13 5.001 -1.779 -3.527 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.214 -2.178 -5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.217 -2.435 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.266 -2.166 -5.373 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.488 -2.428 -6.938 1.00 0.00 H new ATOM 189 N VAL A 14 4.830 2.453 -0.092 1.00 0.00 N ATOM 190 CA VAL A 14 5.836 2.880 0.865 1.00 0.00 C ATOM 191 C VAL A 14 5.234 3.788 1.942 1.00 0.00 C ATOM 192 O VAL A 14 5.758 3.873 3.053 1.00 0.00 O ATOM 193 CB VAL A 14 7.020 3.587 0.158 1.00 0.00 C ATOM 194 CG1 VAL A 14 6.577 4.863 -0.545 1.00 0.00 C ATOM 195 CG2 VAL A 14 8.145 3.879 1.140 1.00 0.00 C ATOM 0 H VAL A 14 4.820 2.982 -0.964 1.00 0.00 H new ATOM 0 HA VAL A 14 6.218 1.984 1.354 1.00 0.00 H new ATOM 0 HB VAL A 14 7.396 2.904 -0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.436 5.329 -1.028 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.824 4.622 -1.296 1.00 0.00 H new ATOM 0 HG13 VAL A 14 6.153 5.552 0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.963 4.375 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.775 4.527 1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.503 2.944 1.571 1.00 0.00 H new ATOM 205 N LYS A 15 4.121 4.442 1.635 1.00 0.00 N ATOM 206 CA LYS A 15 3.502 5.348 2.596 1.00 0.00 C ATOM 207 C LYS A 15 1.995 5.132 2.697 1.00 0.00 C ATOM 208 O LYS A 15 1.270 5.976 3.222 1.00 0.00 O ATOM 209 CB LYS A 15 3.812 6.803 2.237 1.00 0.00 C ATOM 210 CG LYS A 15 3.354 7.213 0.848 1.00 0.00 C ATOM 211 CD LYS A 15 3.771 8.642 0.539 1.00 0.00 C ATOM 212 CE LYS A 15 3.255 9.108 -0.815 1.00 0.00 C ATOM 213 NZ LYS A 15 1.771 9.111 -0.872 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.634 4.365 0.742 1.00 0.00 H new ATOM 0 HA LYS A 15 3.929 5.126 3.574 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.338 7.455 2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.887 6.963 2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.780 6.537 0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.270 7.123 0.777 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.395 9.305 1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.858 8.714 0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.628 10.112 -1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.647 8.457 -1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.457 9.634 -1.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.424 8.132 -0.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.392 9.569 -0.019 1.00 0.00 H new ATOM 227 N GLY A 16 1.525 3.997 2.206 1.00 0.00 N ATOM 228 CA GLY A 16 0.115 3.684 2.283 1.00 0.00 C ATOM 229 C GLY A 16 -0.187 2.706 3.394 1.00 0.00 C ATOM 230 O GLY A 16 0.721 2.061 3.922 1.00 0.00 O ATOM 0 H GLY A 16 2.098 3.284 1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.452 4.601 2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.216 3.266 1.332 1.00 0.00 H new ATOM 234 N THR A 17 -1.452 2.595 3.751 1.00 0.00 N ATOM 235 CA THR A 17 -1.870 1.701 4.818 1.00 0.00 C ATOM 236 C THR A 17 -2.341 0.372 4.250 1.00 0.00 C ATOM 237 O THR A 17 -3.102 0.338 3.284 1.00 0.00 O ATOM 238 CB THR A 17 -3.005 2.321 5.654 1.00 0.00 C ATOM 239 OG1 THR A 17 -4.082 2.721 4.795 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.507 3.519 6.449 1.00 0.00 C ATOM 0 H THR A 17 -2.214 3.116 3.316 1.00 0.00 H new ATOM 0 HA THR A 17 -1.005 1.538 5.461 1.00 0.00 H new ATOM 0 HB THR A 17 -3.361 1.568 6.357 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.801 3.113 5.333 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.329 3.937 7.030 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.710 3.203 7.123 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.124 4.276 5.765 1.00 0.00 H new ATOM 248 N CYS A 18 -1.884 -0.713 4.843 1.00 0.00 N ATOM 249 CA CYS A 18 -2.285 -2.042 4.416 1.00 0.00 C ATOM 250 C CYS A 18 -3.588 -2.434 5.102 1.00 0.00 C ATOM 251 O CYS A 18 -3.586 -2.906 6.240 1.00 0.00 O ATOM 252 CB CYS A 18 -1.187 -3.051 4.744 1.00 0.00 C ATOM 253 SG CYS A 18 -1.382 -4.656 3.916 1.00 0.00 S ATOM 0 H CYS A 18 -1.231 -0.701 5.626 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.443 -2.039 3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.223 -2.626 4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.166 -3.211 5.822 1.00 0.00 H new ATOM 258 N GLU A 19 -4.699 -2.232 4.411 1.00 0.00 N ATOM 259 CA GLU A 19 -6.014 -2.438 5.001 1.00 0.00 C ATOM 260 C GLU A 19 -6.827 -3.452 4.210 1.00 0.00 C ATOM 261 O GLU A 19 -7.008 -3.308 3.002 1.00 0.00 O ATOM 262 CB GLU A 19 -6.770 -1.114 5.065 1.00 0.00 C ATOM 263 CG GLU A 19 -6.208 -0.132 6.081 1.00 0.00 C ATOM 264 CD GLU A 19 -6.327 -0.636 7.503 1.00 0.00 C ATOM 265 OE1 GLU A 19 -5.288 -0.791 8.176 1.00 0.00 O ATOM 266 OE2 GLU A 19 -7.468 -0.882 7.958 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.717 -1.925 3.439 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.870 -2.829 6.008 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.755 -0.650 4.079 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.814 -1.314 5.307 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.159 0.060 5.854 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.733 0.819 5.991 1.00 0.00 H new ATOM 273 N ASN A 20 -7.295 -4.487 4.907 1.00 0.00 N ATOM 274 CA ASN A 20 -8.184 -5.500 4.328 1.00 0.00 C ATOM 275 C ASN A 20 -7.477 -6.286 3.218 1.00 0.00 C ATOM 276 O ASN A 20 -8.110 -6.948 2.396 1.00 0.00 O ATOM 277 CB ASN A 20 -9.467 -4.834 3.801 1.00 0.00 C ATOM 278 CG ASN A 20 -10.587 -5.816 3.504 1.00 0.00 C ATOM 279 OD1 ASN A 20 -10.722 -6.314 2.387 1.00 0.00 O ATOM 280 ND2 ASN A 20 -11.404 -6.093 4.504 1.00 0.00 N ATOM 0 H ASN A 20 -7.070 -4.649 5.889 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.455 -6.210 5.109 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.817 -4.108 4.535 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.231 -4.280 2.893 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.180 -6.740 4.364 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.259 -5.660 5.416 1.00 0.00 H new ATOM 287 N GLY A 21 -6.155 -6.233 3.221 1.00 0.00 N ATOM 288 CA GLY A 21 -5.388 -6.897 2.192 1.00 0.00 C ATOM 289 C GLY A 21 -5.178 -6.018 0.979 1.00 0.00 C ATOM 290 O GLY A 21 -4.708 -6.481 -0.061 1.00 0.00 O ATOM 0 H GLY A 21 -5.599 -5.740 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.420 -7.192 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.900 -7.811 1.892 1.00 0.00 H new ATOM 294 N LYS A 22 -5.524 -4.747 1.113 1.00 0.00 N ATOM 295 CA LYS A 22 -5.354 -3.789 0.038 1.00 0.00 C ATOM 296 C LYS A 22 -4.481 -2.635 0.496 1.00 0.00 C ATOM 297 O LYS A 22 -4.594 -2.169 1.628 1.00 0.00 O ATOM 298 CB LYS A 22 -6.709 -3.240 -0.421 1.00 0.00 C ATOM 299 CG LYS A 22 -6.595 -2.232 -1.555 1.00 0.00 C ATOM 300 CD LYS A 22 -7.916 -1.539 -1.840 1.00 0.00 C ATOM 301 CE LYS A 22 -7.780 -0.561 -2.999 1.00 0.00 C ATOM 302 NZ LYS A 22 -6.834 0.548 -2.696 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.927 -4.355 1.964 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.876 -4.303 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.339 -4.069 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.209 -2.769 0.426 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.842 -1.486 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.250 -2.739 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.678 -2.283 -2.074 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.252 -1.008 -0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.437 -1.096 -3.884 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.759 -0.145 -3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.552 1.015 -3.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.298 1.239 -2.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.991 0.165 -2.222 1.00 0.00 H new ATOM 316 N CYS A 23 -3.605 -2.191 -0.380 1.00 0.00 N ATOM 317 CA CYS A 23 -2.825 -1.001 -0.125 1.00 0.00 C ATOM 318 C CYS A 23 -3.701 0.226 -0.317 1.00 0.00 C ATOM 319 O CYS A 23 -4.330 0.396 -1.364 1.00 0.00 O ATOM 320 CB CYS A 23 -1.620 -0.937 -1.057 1.00 0.00 C ATOM 321 SG CYS A 23 -0.424 0.361 -0.616 1.00 0.00 S ATOM 0 H CYS A 23 -3.416 -2.638 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.459 -1.030 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.114 -1.903 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.968 -0.767 -2.076 1.00 0.00 H new ATOM 326 N VAL A 24 -3.772 1.053 0.709 1.00 0.00 N ATOM 327 CA VAL A 24 -4.588 2.250 0.669 1.00 0.00 C ATOM 328 C VAL A 24 -3.720 3.487 0.863 1.00 0.00 C ATOM 329 O VAL A 24 -3.319 3.813 1.980 1.00 0.00 O ATOM 330 CB VAL A 24 -5.689 2.210 1.751 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.569 3.447 1.680 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.532 0.949 1.615 1.00 0.00 C ATOM 0 H VAL A 24 -3.270 0.915 1.586 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.068 2.296 -0.309 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.200 2.196 2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.336 3.393 2.453 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.959 4.337 1.836 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.044 3.500 0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.302 0.941 2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.003 0.931 0.632 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.895 0.072 1.728 1.00 0.00 H new ATOM 342 N CYS A 25 -3.423 4.159 -0.234 1.00 0.00 N ATOM 343 CA CYS A 25 -2.615 5.370 -0.203 1.00 0.00 C ATOM 344 C CYS A 25 -3.508 6.589 -0.385 1.00 0.00 C ATOM 345 O CYS A 25 -3.222 7.483 -1.179 1.00 0.00 O ATOM 346 CB CYS A 25 -1.558 5.317 -1.303 1.00 0.00 C ATOM 347 SG CYS A 25 -2.246 5.127 -2.987 1.00 0.00 S ATOM 0 H CYS A 25 -3.731 3.885 -1.167 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.112 5.443 0.761 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.963 6.230 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.881 4.487 -1.102 1.00 0.00 H new ATOM 352 N GLY A 26 -4.593 6.616 0.370 1.00 0.00 N ATOM 353 CA GLY A 26 -5.630 7.604 0.147 1.00 0.00 C ATOM 354 C GLY A 26 -6.681 7.068 -0.799 1.00 0.00 C ATOM 355 O GLY A 26 -7.720 7.690 -1.026 1.00 0.00 O ATOM 0 H GLY A 26 -4.777 5.969 1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.092 7.875 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.191 8.513 -0.265 1.00 0.00 H new ATOM 359 N SER A 27 -6.385 5.906 -1.359 1.00 0.00 N ATOM 360 CA SER A 27 -7.285 5.203 -2.253 1.00 0.00 C ATOM 361 C SER A 27 -7.007 3.707 -2.164 1.00 0.00 C ATOM 362 O SER A 27 -7.926 2.943 -1.797 1.00 0.00 O ATOM 363 CB SER A 27 -7.104 5.695 -3.692 1.00 0.00 C ATOM 364 OG SER A 27 -7.287 7.100 -3.777 1.00 0.00 O ATOM 365 OXT SER A 27 -5.854 3.306 -2.420 1.00 0.00 O1- ATOM 0 H SER A 27 -5.502 5.420 -1.202 1.00 0.00 H new ATOM 0 HA SER A 27 -8.315 5.399 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 27 -6.107 5.433 -4.047 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.818 5.192 -4.344 1.00 0.00 H new ATOM 0 HG SER A 27 -7.165 7.390 -4.705 1.00 0.00 H new TER 371 SER A 27