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+ 134:sc= -0.416 (180deg=-1.96) USER MOD Single : A 4 SER OG : rot -23:sc= 0.479 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0.959 (180deg=0.561) USER MOD Single : A 17 THR OG1 : rot 131:sc= -1.62! USER MOD Single : A 20 ASN : amide:sc= -0.0162 X(o=-0.016,f=-0.078) USER MOD Single : A 22 LYS NZ :NH3+ -116:sc= 1.28 (180deg=0.274) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.921 -0.458 5.947 1.00 0.00 N ATOM 2 CA LEU A 1 4.511 -0.179 4.553 1.00 0.00 C ATOM 3 C LEU A 1 3.859 -1.422 3.957 1.00 0.00 C ATOM 4 O LEU A 1 3.996 -2.519 4.499 1.00 0.00 O ATOM 5 CB LEU A 1 5.717 0.330 3.714 1.00 0.00 C ATOM 6 CG LEU A 1 6.796 -0.680 3.247 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.185 -1.666 4.338 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.356 -1.404 1.982 1.00 0.00 C ATOM 0 H1 LEU A 1 5.889 -0.110 6.101 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.272 0.022 6.602 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.891 -1.483 6.119 1.00 0.00 H new ATOM 0 HA LEU A 1 3.771 0.621 4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.316 0.815 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.220 1.101 4.298 1.00 0.00 H new ATOM 0 HG LEU A 1 7.690 -0.101 3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.943 -2.350 3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.584 -1.122 5.194 1.00 0.00 H new ATOM 0 HD13 LEU A 1 6.307 -2.233 4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.131 -2.106 1.676 1.00 0.00 H new ATOM 0 HD22 LEU A 1 5.431 -1.947 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.190 -0.678 1.186 1.00 0.00 H new ATOM 22 N CYS A 2 3.140 -1.244 2.859 1.00 0.00 N ATOM 23 CA CYS A 2 2.330 -2.310 2.286 1.00 0.00 C ATOM 24 C CYS A 2 3.179 -3.418 1.678 1.00 0.00 C ATOM 25 O CYS A 2 3.559 -3.357 0.508 1.00 0.00 O ATOM 26 CB CYS A 2 1.392 -1.735 1.228 1.00 0.00 C ATOM 27 SG CYS A 2 0.318 -0.397 1.837 1.00 0.00 S ATOM 0 H CYS A 2 3.101 -0.365 2.343 1.00 0.00 H new ATOM 0 HA CYS A 2 1.751 -2.752 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.987 -1.359 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.768 -2.538 0.836 1.00 0.00 H new ATOM 32 N LEU A 3 3.481 -4.423 2.486 1.00 0.00 N ATOM 33 CA LEU A 3 4.166 -5.615 2.006 1.00 0.00 C ATOM 34 C LEU A 3 3.175 -6.758 1.833 1.00 0.00 C ATOM 35 O LEU A 3 3.289 -7.557 0.906 1.00 0.00 O ATOM 36 CB LEU A 3 5.274 -6.032 2.974 1.00 0.00 C ATOM 37 CG LEU A 3 6.429 -5.041 3.118 1.00 0.00 C ATOM 38 CD1 LEU A 3 7.419 -5.525 4.166 1.00 0.00 C ATOM 39 CD2 LEU A 3 7.134 -4.833 1.784 1.00 0.00 C ATOM 0 H LEU A 3 3.261 -4.437 3.482 1.00 0.00 H new ATOM 0 HA LEU A 3 4.617 -5.382 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.832 -6.193 3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.678 -6.989 2.645 1.00 0.00 H new ATOM 0 HG LEU A 3 6.016 -4.085 3.441 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.234 -4.807 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.914 -5.621 5.127 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.820 -6.494 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.952 -4.124 1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.530 -5.785 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.425 -4.441 1.055 1.00 0.00 H new ATOM 51 N SER A 4 2.202 -6.823 2.731 1.00 0.00 N ATOM 52 CA SER A 4 1.162 -7.840 2.673 1.00 0.00 C ATOM 53 C SER A 4 -0.013 -7.357 1.828 1.00 0.00 C ATOM 54 O SER A 4 -0.985 -8.081 1.621 1.00 0.00 O ATOM 55 CB SER A 4 0.689 -8.176 4.092 1.00 0.00 C ATOM 56 OG SER A 4 -0.316 -9.178 4.089 1.00 0.00 O ATOM 0 H SER A 4 2.111 -6.177 3.515 1.00 0.00 H new ATOM 0 HA SER A 4 1.572 -8.737 2.209 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.537 -8.514 4.687 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.303 -7.275 4.569 1.00 0.00 H new ATOM 0 HG SER A 4 -0.758 -9.195 3.215 1.00 0.00 H new ATOM 62 N CYS A 5 0.090 -6.139 1.329 1.00 0.00 N ATOM 63 CA CYS A 5 -0.999 -5.528 0.594 1.00 0.00 C ATOM 64 C CYS A 5 -0.551 -5.076 -0.783 1.00 0.00 C ATOM 65 O CYS A 5 0.574 -4.611 -0.965 1.00 0.00 O ATOM 66 CB CYS A 5 -1.569 -4.340 1.367 1.00 0.00 C ATOM 67 SG CYS A 5 -2.379 -4.787 2.936 1.00 0.00 S ATOM 0 H CYS A 5 0.920 -5.553 1.420 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.776 -6.282 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.763 -3.636 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.289 -3.822 0.734 1.00 0.00 H new ATOM 72 N ARG A 6 -1.450 -5.209 -1.737 1.00 0.00 N ATOM 73 CA ARG A 6 -1.194 -4.801 -3.104 1.00 0.00 C ATOM 74 C ARG A 6 -2.080 -3.615 -3.455 1.00 0.00 C ATOM 75 O ARG A 6 -2.943 -3.219 -2.666 1.00 0.00 O ATOM 76 CB ARG A 6 -1.452 -5.967 -4.061 1.00 0.00 C ATOM 77 CG ARG A 6 -2.861 -6.527 -3.972 1.00 0.00 C ATOM 78 CD ARG A 6 -3.074 -7.667 -4.952 1.00 0.00 C ATOM 79 NE ARG A 6 -2.097 -8.743 -4.770 1.00 0.00 N ATOM 80 CZ ARG A 6 -2.243 -9.972 -5.264 1.00 0.00 C ATOM 81 NH1 ARG A 6 -3.357 -10.307 -5.905 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -1.279 -10.869 -5.105 1.00 0.00 N ATOM 0 H ARG A 6 -2.379 -5.603 -1.587 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.150 -4.504 -3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.266 -5.636 -5.083 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.739 -6.764 -3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.050 -6.879 -2.958 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.581 -5.734 -4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.080 -8.067 -4.828 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.006 -7.285 -5.971 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.254 -8.539 -4.233 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.104 -9.623 -6.021 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.465 -11.249 -6.282 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.426 -10.618 -4.605 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.390 -11.810 -5.483 1.00 0.00 H new ATOM 96 N GLY A 7 -1.864 -3.053 -4.630 1.00 0.00 N ATOM 97 CA GLY A 7 -2.648 -1.917 -5.056 1.00 0.00 C ATOM 98 C GLY A 7 -1.809 -0.668 -5.177 1.00 0.00 C ATOM 99 O GLY A 7 -1.087 -0.306 -4.246 1.00 0.00 O ATOM 0 H GLY A 7 -1.159 -3.363 -5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.113 -2.137 -6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.455 -1.745 -4.344 1.00 0.00 H new ATOM 103 N GLY A 8 -1.888 -0.024 -6.330 1.00 0.00 N ATOM 104 CA GLY A 8 -1.138 1.195 -6.552 1.00 0.00 C ATOM 105 C GLY A 8 0.309 0.927 -6.907 1.00 0.00 C ATOM 106 O GLY A 8 0.745 -0.227 -6.964 1.00 0.00 O ATOM 0 H GLY A 8 -2.460 -0.324 -7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.606 1.765 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.181 1.813 -5.655 1.00 0.00 H new ATOM 110 N ASP A 9 1.055 1.995 -7.144 1.00 0.00 N ATOM 111 CA ASP A 9 2.470 1.886 -7.466 1.00 0.00 C ATOM 112 C ASP A 9 3.286 1.798 -6.192 1.00 0.00 C ATOM 113 O ASP A 9 2.728 1.803 -5.095 1.00 0.00 O ATOM 114 CB ASP A 9 2.943 3.084 -8.293 1.00 0.00 C ATOM 115 CG ASP A 9 2.291 3.166 -9.656 1.00 0.00 C ATOM 116 OD1 ASP A 9 1.385 4.003 -9.839 1.00 0.00 O ATOM 117 OD2 ASP A 9 2.690 2.403 -10.560 1.00 0.00 O1- ATOM 0 H ASP A 9 0.702 2.952 -7.119 1.00 0.00 H new ATOM 0 HA ASP A 9 2.611 0.981 -8.057 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.735 4.001 -7.743 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.024 3.026 -8.418 1.00 0.00 H new ATOM 122 N TYR A 10 4.598 1.737 -6.334 1.00 0.00 N ATOM 123 CA TYR A 10 5.489 1.622 -5.189 1.00 0.00 C ATOM 124 C TYR A 10 5.270 2.773 -4.214 1.00 0.00 C ATOM 125 O TYR A 10 5.084 2.557 -3.020 1.00 0.00 O ATOM 126 CB TYR A 10 6.942 1.605 -5.654 1.00 0.00 C ATOM 127 CG TYR A 10 7.936 1.460 -4.532 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.126 0.235 -3.914 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.688 2.542 -4.098 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.037 0.089 -2.890 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.604 2.406 -3.073 1.00 0.00 C ATOM 132 CZ TYR A 10 9.775 1.175 -2.473 1.00 0.00 C ATOM 133 OH TYR A 10 10.689 1.028 -1.454 1.00 0.00 O ATOM 0 H TYR A 10 5.074 1.765 -7.236 1.00 0.00 H new ATOM 0 HA TYR A 10 5.266 0.687 -4.676 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.079 0.784 -6.357 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.151 2.527 -6.196 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.551 -0.619 -4.240 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.555 3.505 -4.569 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.172 -0.872 -2.417 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.182 3.257 -2.744 1.00 0.00 H new ATOM 0 HH TYR A 10 11.127 1.887 -1.281 1.00 0.00 H new ATOM 143 N ASP A 11 5.265 3.988 -4.748 1.00 0.00 N ATOM 144 CA ASP A 11 5.091 5.200 -3.943 1.00 0.00 C ATOM 145 C ASP A 11 3.789 5.151 -3.140 1.00 0.00 C ATOM 146 O ASP A 11 3.677 5.756 -2.071 1.00 0.00 O ATOM 147 CB ASP A 11 5.109 6.434 -4.849 1.00 0.00 C ATOM 148 CG ASP A 11 5.025 7.733 -4.072 1.00 0.00 C ATOM 149 OD1 ASP A 11 4.084 8.518 -4.309 1.00 0.00 O ATOM 150 OD2 ASP A 11 5.896 7.975 -3.215 1.00 0.00 O1- ATOM 0 H ASP A 11 5.380 4.165 -5.746 1.00 0.00 H new ATOM 0 HA ASP A 11 5.918 5.261 -3.235 1.00 0.00 H new ATOM 0 HB2 ASP A 11 6.023 6.430 -5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.274 6.379 -5.547 1.00 0.00 H new ATOM 155 N CYS A 12 2.813 4.419 -3.653 1.00 0.00 N ATOM 156 CA CYS A 12 1.556 4.217 -2.950 1.00 0.00 C ATOM 157 C CYS A 12 1.731 3.188 -1.842 1.00 0.00 C ATOM 158 O CYS A 12 1.227 3.362 -0.735 1.00 0.00 O ATOM 159 CB CYS A 12 0.469 3.760 -3.932 1.00 0.00 C ATOM 160 SG CYS A 12 -1.031 3.079 -3.144 1.00 0.00 S ATOM 0 H CYS A 12 2.868 3.953 -4.558 1.00 0.00 H new ATOM 0 HA CYS A 12 1.249 5.162 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.183 4.606 -4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.891 3.004 -4.594 1.00 0.00 H new ATOM 165 N ARG A 13 2.505 2.151 -2.131 1.00 0.00 N ATOM 166 CA ARG A 13 2.667 1.027 -1.217 1.00 0.00 C ATOM 167 C ARG A 13 3.592 1.386 -0.063 1.00 0.00 C ATOM 168 O ARG A 13 3.665 0.673 0.937 1.00 0.00 O ATOM 169 CB ARG A 13 3.196 -0.189 -1.984 1.00 0.00 C ATOM 170 CG ARG A 13 2.324 -0.547 -3.174 1.00 0.00 C ATOM 171 CD ARG A 13 2.830 -1.760 -3.934 1.00 0.00 C ATOM 172 NE ARG A 13 2.068 -1.961 -5.164 1.00 0.00 N ATOM 173 CZ ARG A 13 1.869 -3.141 -5.745 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.382 -4.248 -5.221 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 1.149 -3.209 -6.856 1.00 0.00 N ATOM 0 H ARG A 13 3.035 2.064 -2.998 1.00 0.00 H new ATOM 0 HA ARG A 13 1.695 0.781 -0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.210 0.015 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.254 -1.043 -1.310 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.308 -0.739 -2.829 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.275 0.305 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.886 -1.630 -4.173 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.752 -2.647 -3.305 1.00 0.00 H new ATOM 0 HE ARG A 13 1.660 -1.139 -5.609 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.935 -4.199 -4.365 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.223 -5.148 -5.674 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.752 -2.360 -7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.992 -4.110 -7.308 1.00 0.00 H new ATOM 189 N VAL A 14 4.289 2.499 -0.202 1.00 0.00 N ATOM 190 CA VAL A 14 5.171 2.975 0.845 1.00 0.00 C ATOM 191 C VAL A 14 4.408 3.834 1.847 1.00 0.00 C ATOM 192 O VAL A 14 4.568 3.684 3.059 1.00 0.00 O ATOM 193 CB VAL A 14 6.344 3.784 0.264 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.247 4.298 1.372 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.140 2.940 -0.712 1.00 0.00 C ATOM 0 H VAL A 14 4.260 3.091 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 14 5.571 2.098 1.355 1.00 0.00 H new ATOM 0 HB VAL A 14 5.933 4.641 -0.269 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.069 4.867 0.937 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.674 4.941 2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.647 3.455 1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.965 3.528 -1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.535 2.064 -0.197 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.493 2.620 -1.528 1.00 0.00 H new ATOM 205 N LYS A 15 3.565 4.724 1.340 1.00 0.00 N ATOM 206 CA LYS A 15 2.851 5.661 2.199 1.00 0.00 C ATOM 207 C LYS A 15 1.501 5.100 2.633 1.00 0.00 C ATOM 208 O LYS A 15 0.898 5.574 3.600 1.00 0.00 O ATOM 209 CB LYS A 15 2.643 7.004 1.487 1.00 0.00 C ATOM 210 CG LYS A 15 1.615 6.963 0.366 1.00 0.00 C ATOM 211 CD LYS A 15 1.190 8.362 -0.063 1.00 0.00 C ATOM 212 CE LYS A 15 2.315 9.109 -0.764 1.00 0.00 C ATOM 213 NZ LYS A 15 2.699 8.445 -2.035 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.359 4.817 0.345 1.00 0.00 H new ATOM 0 HA LYS A 15 3.464 5.817 3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.334 7.748 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.597 7.337 1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.031 6.431 -0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.740 6.402 0.695 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.331 8.291 -0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.869 8.928 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.002 10.133 -0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.182 9.165 -0.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.356 9.056 -2.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.161 7.537 -1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.849 8.276 -2.609 1.00 0.00 H new ATOM 227 N GLY A 16 1.036 4.084 1.924 1.00 0.00 N ATOM 228 CA GLY A 16 -0.286 3.557 2.164 1.00 0.00 C ATOM 229 C GLY A 16 -0.360 2.672 3.385 1.00 0.00 C ATOM 230 O GLY A 16 0.663 2.221 3.905 1.00 0.00 O ATOM 0 H GLY A 16 1.556 3.614 1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.985 4.385 2.281 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.608 2.989 1.291 1.00 0.00 H new ATOM 234 N THR A 17 -1.573 2.439 3.846 1.00 0.00 N ATOM 235 CA THR A 17 -1.809 1.546 4.959 1.00 0.00 C ATOM 236 C THR A 17 -2.208 0.170 4.447 1.00 0.00 C ATOM 237 O THR A 17 -3.080 0.049 3.586 1.00 0.00 O ATOM 238 CB THR A 17 -2.908 2.097 5.885 1.00 0.00 C ATOM 239 OG1 THR A 17 -4.024 2.547 5.105 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.381 3.245 6.736 1.00 0.00 C ATOM 0 H THR A 17 -2.418 2.862 3.461 1.00 0.00 H new ATOM 0 HA THR A 17 -0.885 1.465 5.532 1.00 0.00 H new ATOM 0 HB THR A 17 -3.227 1.294 6.549 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.852 2.175 5.474 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.178 3.616 7.381 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.552 2.892 7.350 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.035 4.050 6.087 1.00 0.00 H new ATOM 248 N CYS A 18 -1.555 -0.859 4.952 1.00 0.00 N ATOM 249 CA CYS A 18 -1.855 -2.219 4.542 1.00 0.00 C ATOM 250 C CYS A 18 -3.123 -2.697 5.236 1.00 0.00 C ATOM 251 O CYS A 18 -3.088 -3.136 6.388 1.00 0.00 O ATOM 252 CB CYS A 18 -0.678 -3.141 4.871 1.00 0.00 C ATOM 253 SG CYS A 18 -0.860 -4.859 4.281 1.00 0.00 S ATOM 0 H CYS A 18 -0.813 -0.780 5.647 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.016 -2.242 3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.228 -2.718 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.538 -3.156 5.952 1.00 0.00 H new ATOM 258 N GLU A 19 -4.244 -2.589 4.539 1.00 0.00 N ATOM 259 CA GLU A 19 -5.526 -2.949 5.111 1.00 0.00 C ATOM 260 C GLU A 19 -6.260 -3.962 4.246 1.00 0.00 C ATOM 261 O GLU A 19 -6.695 -3.655 3.133 1.00 0.00 O ATOM 262 CB GLU A 19 -6.384 -1.703 5.312 1.00 0.00 C ATOM 263 CG GLU A 19 -5.772 -0.700 6.278 1.00 0.00 C ATOM 264 CD GLU A 19 -6.706 0.439 6.614 1.00 0.00 C ATOM 265 OE1 GLU A 19 -6.531 1.545 6.063 1.00 0.00 O ATOM 266 OE2 GLU A 19 -7.612 0.234 7.453 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.289 -2.255 3.576 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.339 -3.413 6.079 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.541 -1.219 4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.365 -2.002 5.682 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.489 -1.214 7.197 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.857 -0.297 5.844 1.00 0.00 H new ATOM 273 N ASN A 20 -6.360 -5.178 4.770 1.00 0.00 N ATOM 274 CA ASN A 20 -7.138 -6.250 4.152 1.00 0.00 C ATOM 275 C ASN A 20 -6.625 -6.573 2.749 1.00 0.00 C ATOM 276 O ASN A 20 -7.399 -6.836 1.827 1.00 0.00 O ATOM 277 CB ASN A 20 -8.621 -5.865 4.112 1.00 0.00 C ATOM 278 CG ASN A 20 -9.541 -7.064 3.985 1.00 0.00 C ATOM 279 OD1 ASN A 20 -9.894 -7.488 2.885 1.00 0.00 O ATOM 280 ND2 ASN A 20 -9.939 -7.614 5.119 1.00 0.00 N ATOM 0 H ASN A 20 -5.902 -5.451 5.640 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.022 -7.149 4.758 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.873 -5.315 5.019 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.793 -5.191 3.273 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.562 -8.421 5.103 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.623 -7.231 6.010 1.00 0.00 H new ATOM 287 N GLY A 21 -5.312 -6.532 2.589 1.00 0.00 N ATOM 288 CA GLY A 21 -4.710 -6.872 1.315 1.00 0.00 C ATOM 289 C GLY A 21 -4.653 -5.698 0.358 1.00 0.00 C ATOM 290 O GLY A 21 -4.079 -5.806 -0.727 1.00 0.00 O ATOM 0 H GLY A 21 -4.650 -6.269 3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.700 -7.246 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.277 -7.682 0.856 1.00 0.00 H new ATOM 294 N LYS A 22 -5.228 -4.575 0.754 1.00 0.00 N ATOM 295 CA LYS A 22 -5.225 -3.389 -0.082 1.00 0.00 C ATOM 296 C LYS A 22 -4.373 -2.304 0.547 1.00 0.00 C ATOM 297 O LYS A 22 -4.476 -2.036 1.745 1.00 0.00 O ATOM 298 CB LYS A 22 -6.653 -2.875 -0.305 1.00 0.00 C ATOM 299 CG LYS A 22 -6.729 -1.536 -1.033 1.00 0.00 C ATOM 300 CD LYS A 22 -6.086 -1.597 -2.413 1.00 0.00 C ATOM 301 CE LYS A 22 -5.964 -0.210 -3.033 1.00 0.00 C ATOM 302 NZ LYS A 22 -7.288 0.397 -3.321 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.703 -4.461 1.650 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.800 -3.656 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.210 -3.618 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.148 -2.779 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.772 -1.237 -1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.233 -0.771 -0.436 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.098 -2.051 -2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.680 -2.237 -3.065 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.408 0.440 -2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.389 -0.277 -3.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.393 0.529 -4.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.041 -0.231 -2.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.359 1.319 -2.844 1.00 0.00 H new ATOM 316 N CYS A 23 -3.513 -1.709 -0.253 1.00 0.00 N ATOM 317 CA CYS A 23 -2.720 -0.588 0.198 1.00 0.00 C ATOM 318 C CYS A 23 -3.532 0.692 0.086 1.00 0.00 C ATOM 319 O CYS A 23 -3.844 1.152 -1.012 1.00 0.00 O ATOM 320 CB CYS A 23 -1.441 -0.472 -0.618 1.00 0.00 C ATOM 321 SG CYS A 23 -0.195 0.607 0.151 1.00 0.00 S ATOM 0 H CYS A 23 -3.346 -1.985 -1.221 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.446 -0.749 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.015 -1.466 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.683 -0.087 -1.609 1.00 0.00 H new ATOM 326 N VAL A 24 -3.892 1.249 1.223 1.00 0.00 N ATOM 327 CA VAL A 24 -4.706 2.445 1.255 1.00 0.00 C ATOM 328 C VAL A 24 -3.821 3.687 1.284 1.00 0.00 C ATOM 329 O VAL A 24 -3.379 4.132 2.345 1.00 0.00 O ATOM 330 CB VAL A 24 -5.657 2.439 2.467 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.562 3.659 2.455 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.483 1.160 2.488 1.00 0.00 C ATOM 0 H VAL A 24 -3.632 0.890 2.142 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.313 2.464 0.350 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.052 2.477 3.373 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.223 3.630 3.321 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.954 4.563 2.492 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.159 3.660 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.150 1.171 3.350 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.073 1.093 1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.818 0.299 2.555 1.00 0.00 H new ATOM 342 N CYS A 25 -3.540 4.217 0.106 1.00 0.00 N ATOM 343 CA CYS A 25 -2.724 5.418 -0.026 1.00 0.00 C ATOM 344 C CYS A 25 -3.580 6.592 -0.489 1.00 0.00 C ATOM 345 O CYS A 25 -3.111 7.483 -1.201 1.00 0.00 O ATOM 346 CB CYS A 25 -1.590 5.175 -1.024 1.00 0.00 C ATOM 347 SG CYS A 25 -2.155 4.708 -2.694 1.00 0.00 S ATOM 0 H CYS A 25 -3.867 3.833 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.297 5.657 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.984 6.078 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.943 4.388 -0.638 1.00 0.00 H new ATOM 352 N GLY A 26 -4.833 6.593 -0.069 1.00 0.00 N ATOM 353 CA GLY A 26 -5.775 7.576 -0.561 1.00 0.00 C ATOM 354 C GLY A 26 -6.369 7.152 -1.888 1.00 0.00 C ATOM 355 O GLY A 26 -6.866 7.976 -2.653 1.00 0.00 O ATOM 0 H GLY A 26 -5.217 5.930 0.605 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.572 7.716 0.169 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.275 8.538 -0.675 1.00 0.00 H new ATOM 359 N SER A 27 -6.304 5.859 -2.156 1.00 0.00 N ATOM 360 CA SER A 27 -6.811 5.302 -3.394 1.00 0.00 C ATOM 361 C SER A 27 -7.669 4.081 -3.080 1.00 0.00 C ATOM 362 O SER A 27 -7.100 3.015 -2.764 1.00 0.00 O ATOM 363 CB SER A 27 -5.644 4.931 -4.319 1.00 0.00 C ATOM 364 OG SER A 27 -6.090 4.650 -5.638 1.00 0.00 O ATOM 365 OXT SER A 27 -8.911 4.200 -3.117 1.00 0.00 O1- ATOM 0 H SER A 27 -5.899 5.169 -1.523 1.00 0.00 H new ATOM 0 HA SER A 27 -7.426 6.041 -3.908 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.925 5.750 -4.344 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.123 4.062 -3.918 1.00 0.00 H new ATOM 0 HG SER A 27 -5.322 4.419 -6.201 1.00 0.00 H new TER 371 SER A 27