USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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+ -176:sc= 0.809 (180deg=0.797) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00718 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -108:sc= 1.03 (180deg=-0.273) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.879 K(o=-0.88,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 1.23 (180deg=0.652) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.401 1.400 5.619 1.00 0.00 N ATOM 2 CA LEU A 1 4.037 0.551 4.587 1.00 0.00 C ATOM 3 C LEU A 1 3.086 -0.545 4.133 1.00 0.00 C ATOM 4 O LEU A 1 2.347 -1.112 4.932 1.00 0.00 O ATOM 5 CB LEU A 1 5.329 -0.077 5.121 1.00 0.00 C ATOM 6 CG LEU A 1 6.488 0.897 5.358 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.660 0.177 6.007 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.922 1.543 4.050 1.00 0.00 C ATOM 0 H1 LEU A 1 4.040 2.182 5.867 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.509 1.786 5.250 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.207 0.829 6.467 1.00 0.00 H new ATOM 0 HA LEU A 1 4.279 1.186 3.735 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.105 -0.583 6.060 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.658 -0.842 4.417 1.00 0.00 H new ATOM 0 HG LEU A 1 6.145 1.682 6.032 1.00 0.00 H new ATOM 0 HD11 LEU A 1 8.475 0.882 6.169 1.00 0.00 H new ATOM 0 HD12 LEU A 1 7.346 -0.241 6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.000 -0.627 5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.746 2.231 4.240 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.247 0.771 3.353 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.084 2.091 3.619 1.00 0.00 H new ATOM 22 N CYS A 2 3.102 -0.820 2.844 1.00 0.00 N ATOM 23 CA CYS A 2 2.288 -1.870 2.264 1.00 0.00 C ATOM 24 C CYS A 2 3.141 -2.692 1.309 1.00 0.00 C ATOM 25 O CYS A 2 2.833 -2.837 0.129 1.00 0.00 O ATOM 26 CB CYS A 2 1.093 -1.253 1.533 1.00 0.00 C ATOM 27 SG CYS A 2 -0.109 -2.457 0.886 1.00 0.00 S ATOM 0 H CYS A 2 3.681 -0.321 2.168 1.00 0.00 H new ATOM 0 HA CYS A 2 1.908 -2.524 3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.578 -0.576 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.464 -0.649 0.705 1.00 0.00 H new ATOM 32 N LEU A 3 4.230 -3.222 1.833 1.00 0.00 N ATOM 33 CA LEU A 3 5.200 -3.935 1.021 1.00 0.00 C ATOM 34 C LEU A 3 4.812 -5.401 0.876 1.00 0.00 C ATOM 35 O LEU A 3 5.148 -6.045 -0.116 1.00 0.00 O ATOM 36 CB LEU A 3 6.594 -3.818 1.636 1.00 0.00 C ATOM 37 CG LEU A 3 7.113 -2.383 1.813 1.00 0.00 C ATOM 38 CD1 LEU A 3 8.504 -2.390 2.425 1.00 0.00 C ATOM 39 CD2 LEU A 3 7.121 -1.638 0.486 1.00 0.00 C ATOM 0 H LEU A 3 4.467 -3.172 2.824 1.00 0.00 H new ATOM 0 HA LEU A 3 5.212 -3.483 0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.586 -4.307 2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.297 -4.367 1.010 1.00 0.00 H new ATOM 0 HG LEU A 3 6.437 -1.862 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.855 -1.365 2.543 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.470 -2.876 3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.186 -2.934 1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.493 -0.625 0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.768 -2.159 -0.220 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.108 -1.596 0.086 1.00 0.00 H new ATOM 51 N SER A 4 4.096 -5.919 1.861 1.00 0.00 N ATOM 52 CA SER A 4 3.667 -7.311 1.840 1.00 0.00 C ATOM 53 C SER A 4 2.331 -7.468 1.120 1.00 0.00 C ATOM 54 O SER A 4 1.768 -8.560 1.067 1.00 0.00 O ATOM 55 CB SER A 4 3.557 -7.834 3.270 1.00 0.00 C ATOM 56 OG SER A 4 2.741 -6.982 4.058 1.00 0.00 O ATOM 0 H SER A 4 3.799 -5.398 2.686 1.00 0.00 H new ATOM 0 HA SER A 4 4.411 -7.892 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.138 -8.840 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.550 -7.905 3.713 1.00 0.00 H new ATOM 0 HG SER A 4 2.683 -7.336 4.970 1.00 0.00 H new ATOM 62 N CYS A 5 1.833 -6.377 0.564 1.00 0.00 N ATOM 63 CA CYS A 5 0.535 -6.378 -0.089 1.00 0.00 C ATOM 64 C CYS A 5 0.632 -5.683 -1.440 1.00 0.00 C ATOM 65 O CYS A 5 1.665 -5.092 -1.772 1.00 0.00 O ATOM 66 CB CYS A 5 -0.494 -5.672 0.799 1.00 0.00 C ATOM 67 SG CYS A 5 -0.604 -6.349 2.489 1.00 0.00 S ATOM 0 H CYS A 5 2.310 -5.476 0.552 1.00 0.00 H new ATOM 0 HA CYS A 5 0.215 -7.408 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.242 -4.613 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.474 -5.740 0.327 1.00 0.00 H new ATOM 72 N ARG A 6 -0.432 -5.766 -2.221 1.00 0.00 N ATOM 73 CA ARG A 6 -0.480 -5.106 -3.513 1.00 0.00 C ATOM 74 C ARG A 6 -1.795 -4.354 -3.660 1.00 0.00 C ATOM 75 O ARG A 6 -2.667 -4.437 -2.793 1.00 0.00 O ATOM 76 CB ARG A 6 -0.298 -6.108 -4.667 1.00 0.00 C ATOM 77 CG ARG A 6 -1.395 -7.158 -4.778 1.00 0.00 C ATOM 78 CD ARG A 6 -1.172 -8.317 -3.822 1.00 0.00 C ATOM 79 NE ARG A 6 -2.293 -9.254 -3.831 1.00 0.00 N ATOM 80 CZ ARG A 6 -2.404 -10.292 -3.007 1.00 0.00 C ATOM 81 NH1 ARG A 6 -1.448 -10.543 -2.120 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -3.469 -11.083 -3.077 1.00 0.00 N ATOM 0 H ARG A 6 -1.276 -6.286 -1.981 1.00 0.00 H new ATOM 0 HA ARG A 6 0.346 -4.397 -3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.247 -5.555 -5.605 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.659 -6.614 -4.543 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.361 -6.697 -4.570 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.435 -7.534 -5.800 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.257 -8.843 -4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.028 -7.932 -2.812 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.037 -9.103 -4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.627 -9.939 -2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.534 -11.339 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.201 -10.894 -3.762 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.555 -11.879 -2.446 1.00 0.00 H new ATOM 96 N GLY A 7 -1.922 -3.611 -4.742 1.00 0.00 N ATOM 97 CA GLY A 7 -3.127 -2.849 -4.978 1.00 0.00 C ATOM 98 C GLY A 7 -2.877 -1.365 -4.872 1.00 0.00 C ATOM 99 O GLY A 7 -3.536 -0.666 -4.101 1.00 0.00 O ATOM 0 H GLY A 7 -1.209 -3.520 -5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.517 -3.083 -5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.890 -3.142 -4.257 1.00 0.00 H new ATOM 103 N GLY A 8 -1.910 -0.895 -5.639 1.00 0.00 N ATOM 104 CA GLY A 8 -1.543 0.503 -5.624 1.00 0.00 C ATOM 105 C GLY A 8 -0.223 0.722 -6.322 1.00 0.00 C ATOM 106 O GLY A 8 0.418 -0.239 -6.749 1.00 0.00 O ATOM 0 H GLY A 8 -1.364 -1.468 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.319 1.092 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.477 0.855 -4.594 1.00 0.00 H new ATOM 110 N ASP A 9 0.195 1.967 -6.449 1.00 0.00 N ATOM 111 CA ASP A 9 1.469 2.258 -7.093 1.00 0.00 C ATOM 112 C ASP A 9 2.610 2.106 -6.091 1.00 0.00 C ATOM 113 O ASP A 9 2.375 1.806 -4.920 1.00 0.00 O ATOM 114 CB ASP A 9 1.471 3.664 -7.702 1.00 0.00 C ATOM 115 CG ASP A 9 2.433 3.783 -8.870 1.00 0.00 C ATOM 116 OD1 ASP A 9 3.647 3.946 -8.638 1.00 0.00 O ATOM 117 OD2 ASP A 9 1.980 3.695 -10.026 1.00 0.00 O1- ATOM 0 H ASP A 9 -0.318 2.785 -6.121 1.00 0.00 H new ATOM 0 HA ASP A 9 1.614 1.543 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.464 3.915 -8.036 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.742 4.390 -6.935 1.00 0.00 H new ATOM 122 N TYR A 10 3.833 2.317 -6.553 1.00 0.00 N ATOM 123 CA TYR A 10 5.021 2.139 -5.727 1.00 0.00 C ATOM 124 C TYR A 10 4.947 3.012 -4.485 1.00 0.00 C ATOM 125 O TYR A 10 4.972 2.513 -3.356 1.00 0.00 O ATOM 126 CB TYR A 10 6.269 2.485 -6.540 1.00 0.00 C ATOM 127 CG TYR A 10 7.562 2.319 -5.778 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.123 3.383 -5.086 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.219 1.100 -5.754 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.302 3.234 -4.389 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.401 0.942 -5.060 1.00 0.00 C ATOM 132 CZ TYR A 10 9.940 2.012 -4.378 1.00 0.00 C ATOM 133 OH TYR A 10 11.115 1.859 -3.680 1.00 0.00 O ATOM 0 H TYR A 10 4.031 2.616 -7.508 1.00 0.00 H new ATOM 0 HA TYR A 10 5.075 1.098 -5.410 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.299 1.854 -7.428 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.192 3.516 -6.885 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.628 4.343 -5.094 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.799 0.260 -6.287 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.725 4.071 -3.853 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.901 -0.015 -5.051 1.00 0.00 H new ATOM 0 HH TYR A 10 11.434 0.937 -3.774 1.00 0.00 H new ATOM 143 N ASP A 11 4.830 4.317 -4.703 1.00 0.00 N ATOM 144 CA ASP A 11 4.762 5.275 -3.609 1.00 0.00 C ATOM 145 C ASP A 11 3.557 4.998 -2.727 1.00 0.00 C ATOM 146 O ASP A 11 3.571 5.275 -1.531 1.00 0.00 O ATOM 147 CB ASP A 11 4.697 6.710 -4.141 1.00 0.00 C ATOM 148 CG ASP A 11 3.492 6.962 -5.025 1.00 0.00 C ATOM 149 OD1 ASP A 11 2.383 7.167 -4.491 1.00 0.00 O ATOM 150 OD2 ASP A 11 3.657 6.966 -6.263 1.00 0.00 O1- ATOM 0 H ASP A 11 4.780 4.736 -5.632 1.00 0.00 H new ATOM 0 HA ASP A 11 5.668 5.164 -3.014 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.674 7.402 -3.300 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.605 6.924 -4.705 1.00 0.00 H new ATOM 155 N CYS A 12 2.521 4.427 -3.321 1.00 0.00 N ATOM 156 CA CYS A 12 1.302 4.115 -2.597 1.00 0.00 C ATOM 157 C CYS A 12 1.559 3.040 -1.549 1.00 0.00 C ATOM 158 O CYS A 12 0.863 2.965 -0.541 1.00 0.00 O ATOM 159 CB CYS A 12 0.215 3.654 -3.566 1.00 0.00 C ATOM 160 SG CYS A 12 -1.428 3.428 -2.807 1.00 0.00 S ATOM 0 H CYS A 12 2.502 4.170 -4.308 1.00 0.00 H new ATOM 0 HA CYS A 12 0.964 5.019 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.132 4.383 -4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.525 2.712 -4.019 1.00 0.00 H new ATOM 165 N ARG A 13 2.573 2.216 -1.782 1.00 0.00 N ATOM 166 CA ARG A 13 2.916 1.176 -0.829 1.00 0.00 C ATOM 167 C ARG A 13 3.898 1.707 0.204 1.00 0.00 C ATOM 168 O ARG A 13 4.039 1.149 1.287 1.00 0.00 O ATOM 169 CB ARG A 13 3.508 -0.045 -1.534 1.00 0.00 C ATOM 170 CG ARG A 13 2.690 -0.524 -2.719 1.00 0.00 C ATOM 171 CD ARG A 13 3.013 -1.968 -3.070 1.00 0.00 C ATOM 172 NE ARG A 13 4.448 -2.196 -3.225 1.00 0.00 N ATOM 173 CZ ARG A 13 5.050 -3.348 -2.940 1.00 0.00 C ATOM 174 NH1 ARG A 13 4.344 -4.370 -2.460 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 6.357 -3.475 -3.124 1.00 0.00 N ATOM 0 H ARG A 13 3.164 2.249 -2.613 1.00 0.00 H new ATOM 0 HA ARG A 13 2.000 0.869 -0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.515 0.196 -1.873 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.600 -0.859 -0.815 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.628 -0.432 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.887 0.114 -3.581 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.626 -2.624 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.503 -2.237 -3.995 1.00 0.00 H new ATOM 0 HE ARG A 13 5.022 -1.427 -3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.340 -4.271 -2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.807 -5.252 -2.242 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.900 -2.690 -3.484 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.819 -4.358 -2.906 1.00 0.00 H new ATOM 189 N VAL A 14 4.570 2.793 -0.129 1.00 0.00 N ATOM 190 CA VAL A 14 5.526 3.400 0.779 1.00 0.00 C ATOM 191 C VAL A 14 4.802 4.280 1.792 1.00 0.00 C ATOM 192 O VAL A 14 5.002 4.155 3.000 1.00 0.00 O ATOM 193 CB VAL A 14 6.575 4.232 0.014 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.560 4.878 0.975 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.305 3.366 -1.002 1.00 0.00 C ATOM 0 H VAL A 14 4.471 3.274 -1.023 1.00 0.00 H new ATOM 0 HA VAL A 14 6.046 2.599 1.304 1.00 0.00 H new ATOM 0 HB VAL A 14 6.055 5.027 -0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.290 5.459 0.412 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.023 5.535 1.659 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.074 4.104 1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.041 3.970 -1.532 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.809 2.548 -0.487 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.588 2.959 -1.715 1.00 0.00 H new ATOM 205 N LYS A 15 3.942 5.153 1.293 1.00 0.00 N ATOM 206 CA LYS A 15 3.161 6.033 2.148 1.00 0.00 C ATOM 207 C LYS A 15 1.725 5.533 2.249 1.00 0.00 C ATOM 208 O LYS A 15 0.776 6.316 2.315 1.00 0.00 O ATOM 209 CB LYS A 15 3.198 7.477 1.625 1.00 0.00 C ATOM 210 CG LYS A 15 2.810 7.620 0.162 1.00 0.00 C ATOM 211 CD LYS A 15 2.742 9.078 -0.264 1.00 0.00 C ATOM 212 CE LYS A 15 2.636 9.219 -1.778 1.00 0.00 C ATOM 213 NZ LYS A 15 1.503 8.433 -2.332 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.766 5.272 0.295 1.00 0.00 H new ATOM 0 HA LYS A 15 3.602 6.025 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.527 8.088 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.203 7.876 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.534 7.093 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.842 7.147 -0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.882 9.555 0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.630 9.602 0.089 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.509 10.270 -2.036 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.567 8.888 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.872 7.609 -2.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.892 8.110 -1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.951 9.029 -2.981 1.00 0.00 H new ATOM 227 N GLY A 16 1.577 4.217 2.246 1.00 0.00 N ATOM 228 CA GLY A 16 0.271 3.617 2.360 1.00 0.00 C ATOM 229 C GLY A 16 0.244 2.487 3.362 1.00 0.00 C ATOM 230 O GLY A 16 1.291 2.009 3.806 1.00 0.00 O ATOM 0 H GLY A 16 2.346 3.552 2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.451 4.378 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.041 3.242 1.385 1.00 0.00 H new ATOM 234 N THR A 17 -0.953 2.056 3.710 1.00 0.00 N ATOM 235 CA THR A 17 -1.143 0.986 4.668 1.00 0.00 C ATOM 236 C THR A 17 -1.914 -0.164 4.038 1.00 0.00 C ATOM 237 O THR A 17 -2.823 0.058 3.239 1.00 0.00 O ATOM 238 CB THR A 17 -1.900 1.497 5.908 1.00 0.00 C ATOM 239 OG1 THR A 17 -2.902 2.449 5.514 1.00 0.00 O ATOM 240 CG2 THR A 17 -0.943 2.134 6.904 1.00 0.00 C ATOM 0 H THR A 17 -1.821 2.439 3.336 1.00 0.00 H new ATOM 0 HA THR A 17 -0.160 0.630 4.974 1.00 0.00 H new ATOM 0 HB THR A 17 -2.381 0.646 6.390 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.380 2.768 6.308 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.502 2.487 7.771 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.206 1.397 7.223 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.434 2.975 6.433 1.00 0.00 H new ATOM 248 N CYS A 18 -1.542 -1.390 4.381 1.00 0.00 N ATOM 249 CA CYS A 18 -2.231 -2.558 3.861 1.00 0.00 C ATOM 250 C CYS A 18 -3.539 -2.762 4.607 1.00 0.00 C ATOM 251 O CYS A 18 -3.562 -3.274 5.728 1.00 0.00 O ATOM 252 CB CYS A 18 -1.357 -3.808 3.975 1.00 0.00 C ATOM 253 SG CYS A 18 -2.141 -5.320 3.323 1.00 0.00 S ATOM 0 H CYS A 18 -0.770 -1.599 5.014 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.443 -2.390 2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.422 -3.636 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.101 -3.966 5.023 1.00 0.00 H new ATOM 258 N GLU A 19 -4.620 -2.342 3.981 1.00 0.00 N ATOM 259 CA GLU A 19 -5.939 -2.431 4.571 1.00 0.00 C ATOM 260 C GLU A 19 -6.793 -3.393 3.772 1.00 0.00 C ATOM 261 O GLU A 19 -6.953 -3.225 2.563 1.00 0.00 O ATOM 262 CB GLU A 19 -6.600 -1.056 4.601 1.00 0.00 C ATOM 263 CG GLU A 19 -5.891 -0.054 5.499 1.00 0.00 C ATOM 264 CD GLU A 19 -5.896 -0.478 6.951 1.00 0.00 C ATOM 265 OE1 GLU A 19 -4.804 -0.680 7.521 1.00 0.00 O ATOM 266 OE2 GLU A 19 -6.995 -0.614 7.528 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.608 -1.929 3.048 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.843 -2.797 5.593 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.637 -0.659 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.631 -1.166 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.861 0.067 5.162 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.374 0.919 5.406 1.00 0.00 H new ATOM 273 N ASN A 20 -7.303 -4.416 4.444 1.00 0.00 N ATOM 274 CA ASN A 20 -8.173 -5.409 3.817 1.00 0.00 C ATOM 275 C ASN A 20 -7.475 -6.080 2.638 1.00 0.00 C ATOM 276 O ASN A 20 -8.116 -6.490 1.670 1.00 0.00 O ATOM 277 CB ASN A 20 -9.483 -4.765 3.354 1.00 0.00 C ATOM 278 CG ASN A 20 -10.308 -4.183 4.492 1.00 0.00 C ATOM 279 OD1 ASN A 20 -11.016 -3.190 4.313 1.00 0.00 O ATOM 280 ND2 ASN A 20 -10.230 -4.791 5.667 1.00 0.00 N ATOM 0 H ASN A 20 -7.128 -4.583 5.435 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.401 -6.171 4.563 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.257 -3.975 2.638 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.079 -5.511 2.828 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.767 -4.439 6.460 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.633 -5.611 5.778 1.00 0.00 H new ATOM 287 N GLY A 21 -6.154 -6.184 2.727 1.00 0.00 N ATOM 288 CA GLY A 21 -5.381 -6.804 1.668 1.00 0.00 C ATOM 289 C GLY A 21 -5.159 -5.885 0.478 1.00 0.00 C ATOM 290 O GLY A 21 -4.895 -6.353 -0.631 1.00 0.00 O ATOM 0 H GLY A 21 -5.603 -5.848 3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.415 -7.115 2.065 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.893 -7.706 1.333 1.00 0.00 H new ATOM 294 N LYS A 22 -5.278 -4.584 0.695 1.00 0.00 N ATOM 295 CA LYS A 22 -5.012 -3.614 -0.358 1.00 0.00 C ATOM 296 C LYS A 22 -4.149 -2.477 0.169 1.00 0.00 C ATOM 297 O LYS A 22 -4.248 -2.096 1.333 1.00 0.00 O ATOM 298 CB LYS A 22 -6.317 -3.033 -0.909 1.00 0.00 C ATOM 299 CG LYS A 22 -6.105 -2.125 -2.111 1.00 0.00 C ATOM 300 CD LYS A 22 -7.347 -1.318 -2.440 1.00 0.00 C ATOM 301 CE LYS A 22 -7.112 -0.404 -3.633 1.00 0.00 C ATOM 302 NZ LYS A 22 -5.942 0.495 -3.429 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.556 -4.176 1.587 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.484 -4.133 -1.158 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.981 -3.850 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.819 -2.472 -0.121 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.275 -1.447 -1.912 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.824 -2.727 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.176 -1.993 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.636 -0.722 -1.574 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.953 -1.008 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.004 0.197 -3.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.020 1.315 -4.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.923 0.822 -2.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.065 -0.023 -3.639 1.00 0.00 H new ATOM 316 N CYS A 23 -3.299 -1.949 -0.692 1.00 0.00 N ATOM 317 CA CYS A 23 -2.491 -0.792 -0.354 1.00 0.00 C ATOM 318 C CYS A 23 -3.320 0.480 -0.435 1.00 0.00 C ATOM 319 O CYS A 23 -3.665 0.949 -1.520 1.00 0.00 O ATOM 320 CB CYS A 23 -1.285 -0.702 -1.284 1.00 0.00 C ATOM 321 SG CYS A 23 -0.133 -2.101 -1.115 1.00 0.00 S ATOM 0 H CYS A 23 -3.150 -2.305 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.135 -0.904 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.634 -0.652 -2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.749 0.226 -1.083 1.00 0.00 H new ATOM 326 N VAL A 24 -3.660 1.015 0.724 1.00 0.00 N ATOM 327 CA VAL A 24 -4.420 2.246 0.808 1.00 0.00 C ATOM 328 C VAL A 24 -3.509 3.389 1.216 1.00 0.00 C ATOM 329 O VAL A 24 -3.028 3.440 2.350 1.00 0.00 O ATOM 330 CB VAL A 24 -5.581 2.123 1.815 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.346 3.435 1.929 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.517 0.992 1.414 1.00 0.00 C ATOM 0 H VAL A 24 -3.418 0.610 1.628 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.843 2.447 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.158 1.893 2.793 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.159 3.321 2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.671 4.221 2.268 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.755 3.703 0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.330 0.920 2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.927 1.193 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.965 0.052 1.394 1.00 0.00 H new ATOM 342 N CYS A 25 -3.261 4.290 0.287 1.00 0.00 N ATOM 343 CA CYS A 25 -2.377 5.415 0.526 1.00 0.00 C ATOM 344 C CYS A 25 -3.170 6.714 0.617 1.00 0.00 C ATOM 345 O CYS A 25 -3.332 7.437 -0.369 1.00 0.00 O ATOM 346 CB CYS A 25 -1.320 5.489 -0.574 1.00 0.00 C ATOM 347 SG CYS A 25 -1.977 5.306 -2.266 1.00 0.00 S ATOM 0 H CYS A 25 -3.663 4.265 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.871 5.271 1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.803 6.446 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.577 4.711 -0.400 1.00 0.00 H new