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+ -175:sc= 1.26 (180deg=1.24) 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+ 168:sc= -0.0137 (180deg=-0.158) USER MOD Single : A 17 THR OG1 : rot 32:sc= 0.0896 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.0181 (180deg=-0.238) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.054 1.231 5.040 1.00 0.00 N ATOM 2 CA LEU A 1 3.891 0.193 4.401 1.00 0.00 C ATOM 3 C LEU A 1 3.060 -1.029 4.047 1.00 0.00 C ATOM 4 O LEU A 1 2.135 -1.395 4.770 1.00 0.00 O ATOM 5 CB LEU A 1 5.035 -0.226 5.333 1.00 0.00 C ATOM 6 CG LEU A 1 6.119 0.829 5.579 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.045 0.382 6.699 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.918 1.080 4.309 1.00 0.00 C ATOM 0 H1 LEU A 1 3.622 2.088 5.196 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.249 1.457 4.421 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.701 0.879 5.953 1.00 0.00 H new ATOM 0 HA LEU A 1 4.307 0.618 3.487 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.608 -0.511 6.295 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.509 -1.116 4.918 1.00 0.00 H new ATOM 0 HG LEU A 1 5.633 1.759 5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.810 1.141 6.863 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.469 0.244 7.614 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.521 -0.559 6.424 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.683 1.832 4.503 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.393 0.153 3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.251 1.435 3.524 1.00 0.00 H new ATOM 22 N CYS A 2 3.389 -1.647 2.925 1.00 0.00 N ATOM 23 CA CYS A 2 2.755 -2.884 2.511 1.00 0.00 C ATOM 24 C CYS A 2 3.784 -4.000 2.436 1.00 0.00 C ATOM 25 O CYS A 2 4.689 -3.967 1.604 1.00 0.00 O ATOM 26 CB CYS A 2 2.084 -2.715 1.148 1.00 0.00 C ATOM 27 SG CYS A 2 0.633 -1.618 1.148 1.00 0.00 S ATOM 0 H CYS A 2 4.101 -1.306 2.279 1.00 0.00 H new ATOM 0 HA CYS A 2 1.995 -3.142 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.818 -2.325 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.781 -3.696 0.783 1.00 0.00 H new ATOM 32 N LEU A 3 3.646 -4.977 3.313 1.00 0.00 N ATOM 33 CA LEU A 3 4.570 -6.100 3.358 1.00 0.00 C ATOM 34 C LEU A 3 4.070 -7.240 2.479 1.00 0.00 C ATOM 35 O LEU A 3 4.853 -7.922 1.821 1.00 0.00 O ATOM 36 CB LEU A 3 4.746 -6.585 4.798 1.00 0.00 C ATOM 37 CG LEU A 3 5.218 -5.523 5.799 1.00 0.00 C ATOM 38 CD1 LEU A 3 5.357 -6.123 7.191 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.534 -4.899 5.355 1.00 0.00 C ATOM 0 H LEU A 3 2.900 -5.017 4.008 1.00 0.00 H new ATOM 0 HA LEU A 3 5.536 -5.766 2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.795 -6.990 5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.463 -7.406 4.801 1.00 0.00 H new ATOM 0 HG LEU A 3 4.465 -4.736 5.834 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.693 -5.354 7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.392 -6.512 7.518 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.085 -6.933 7.167 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.845 -4.150 6.083 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.298 -5.673 5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.403 -4.427 4.382 1.00 0.00 H new ATOM 51 N SER A 4 2.762 -7.444 2.478 1.00 0.00 N ATOM 52 CA SER A 4 2.152 -8.485 1.664 1.00 0.00 C ATOM 53 C SER A 4 0.804 -8.014 1.129 1.00 0.00 C ATOM 54 O SER A 4 -0.209 -8.698 1.271 1.00 0.00 O ATOM 55 CB SER A 4 1.973 -9.756 2.495 1.00 0.00 C ATOM 56 OG SER A 4 3.209 -10.187 3.043 1.00 0.00 O ATOM 0 H SER A 4 2.100 -6.901 3.033 1.00 0.00 H new ATOM 0 HA SER A 4 2.806 -8.702 0.819 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.260 -9.571 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.553 -10.545 1.872 1.00 0.00 H new ATOM 0 HG SER A 4 3.067 -11.000 3.571 1.00 0.00 H new ATOM 62 N CYS A 5 0.794 -6.839 0.518 1.00 0.00 N ATOM 63 CA CYS A 5 -0.448 -6.240 0.047 1.00 0.00 C ATOM 64 C CYS A 5 -0.258 -5.633 -1.336 1.00 0.00 C ATOM 65 O CYS A 5 0.873 -5.429 -1.783 1.00 0.00 O ATOM 66 CB CYS A 5 -0.917 -5.168 1.033 1.00 0.00 C ATOM 67 SG CYS A 5 -0.920 -5.723 2.767 1.00 0.00 S ATOM 0 H CYS A 5 1.629 -6.282 0.336 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.207 -7.019 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.272 -4.294 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.923 -4.851 0.760 1.00 0.00 H new ATOM 72 N ARG A 6 -1.364 -5.354 -2.011 1.00 0.00 N ATOM 73 CA ARG A 6 -1.320 -4.786 -3.349 1.00 0.00 C ATOM 74 C ARG A 6 -2.253 -3.590 -3.457 1.00 0.00 C ATOM 75 O ARG A 6 -3.107 -3.378 -2.595 1.00 0.00 O ATOM 76 CB ARG A 6 -1.714 -5.831 -4.392 1.00 0.00 C ATOM 77 CG ARG A 6 -0.752 -7.000 -4.486 1.00 0.00 C ATOM 78 CD ARG A 6 -1.138 -7.942 -5.611 1.00 0.00 C ATOM 79 NE ARG A 6 -1.130 -7.267 -6.909 1.00 0.00 N ATOM 80 CZ ARG A 6 -1.443 -7.855 -8.060 1.00 0.00 C ATOM 81 NH1 ARG A 6 -1.818 -9.126 -8.086 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -1.386 -7.158 -9.187 1.00 0.00 N ATOM 0 H ARG A 6 -2.305 -5.513 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.297 -4.459 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.708 -6.210 -4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.781 -5.349 -5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.260 -6.629 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.743 -7.543 -3.541 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.446 -8.784 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.130 -8.350 -5.419 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.867 -6.282 -6.933 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.868 -9.661 -7.219 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.056 -9.569 -8.973 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.104 -6.178 -9.167 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.625 -7.602 -10.074 1.00 0.00 H new ATOM 96 N GLY A 7 -2.086 -2.818 -4.517 1.00 0.00 N ATOM 97 CA GLY A 7 -2.945 -1.679 -4.747 1.00 0.00 C ATOM 98 C GLY A 7 -2.174 -0.382 -4.825 1.00 0.00 C ATOM 99 O GLY A 7 -1.274 -0.133 -4.022 1.00 0.00 O ATOM 0 H GLY A 7 -1.367 -2.961 -5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.498 -1.826 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.680 -1.614 -3.945 1.00 0.00 H new ATOM 103 N GLY A 8 -2.514 0.435 -5.808 1.00 0.00 N ATOM 104 CA GLY A 8 -1.887 1.731 -5.951 1.00 0.00 C ATOM 105 C GLY A 8 -0.486 1.638 -6.518 1.00 0.00 C ATOM 106 O GLY A 8 -0.051 0.575 -6.964 1.00 0.00 O ATOM 0 H GLY A 8 -3.218 0.222 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.498 2.357 -6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.850 2.222 -4.979 1.00 0.00 H new ATOM 110 N ASP A 9 0.218 2.759 -6.494 1.00 0.00 N ATOM 111 CA ASP A 9 1.586 2.822 -6.983 1.00 0.00 C ATOM 112 C ASP A 9 2.530 2.200 -5.962 1.00 0.00 C ATOM 113 O ASP A 9 2.115 1.921 -4.837 1.00 0.00 O ATOM 114 CB ASP A 9 1.974 4.286 -7.248 1.00 0.00 C ATOM 115 CG ASP A 9 3.346 4.446 -7.870 1.00 0.00 C ATOM 116 OD1 ASP A 9 3.466 4.276 -9.101 1.00 0.00 O ATOM 117 OD2 ASP A 9 4.306 4.755 -7.135 1.00 0.00 O1- ATOM 0 H ASP A 9 -0.140 3.645 -6.137 1.00 0.00 H new ATOM 0 HA ASP A 9 1.663 2.263 -7.915 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.231 4.737 -7.906 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.944 4.837 -6.308 1.00 0.00 H new ATOM 122 N TYR A 10 3.779 1.973 -6.338 1.00 0.00 N ATOM 123 CA TYR A 10 4.773 1.485 -5.393 1.00 0.00 C ATOM 124 C TYR A 10 4.825 2.402 -4.180 1.00 0.00 C ATOM 125 O TYR A 10 4.892 1.946 -3.040 1.00 0.00 O ATOM 126 CB TYR A 10 6.147 1.412 -6.048 1.00 0.00 C ATOM 127 CG TYR A 10 7.226 0.938 -5.105 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.052 1.846 -4.455 1.00 0.00 C ATOM 129 CD2 TYR A 10 7.407 -0.412 -4.856 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.033 1.416 -3.584 1.00 0.00 C ATOM 131 CE2 TYR A 10 8.385 -0.850 -3.987 1.00 0.00 C ATOM 132 CZ TYR A 10 9.195 0.066 -3.352 1.00 0.00 C ATOM 133 OH TYR A 10 10.172 -0.371 -2.484 1.00 0.00 O ATOM 0 H TYR A 10 4.128 2.118 -7.285 1.00 0.00 H new ATOM 0 HA TYR A 10 4.488 0.482 -5.076 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.100 0.739 -6.905 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.414 2.397 -6.431 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.925 2.904 -4.634 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.773 -1.133 -5.350 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.670 2.133 -3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.515 -1.907 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 10 10.151 -1.349 -2.433 1.00 0.00 H new ATOM 143 N ASP A 11 4.757 3.698 -4.447 1.00 0.00 N ATOM 144 CA ASP A 11 4.753 4.716 -3.401 1.00 0.00 C ATOM 145 C ASP A 11 3.595 4.496 -2.426 1.00 0.00 C ATOM 146 O ASP A 11 3.723 4.735 -1.224 1.00 0.00 O ATOM 147 CB ASP A 11 4.656 6.098 -4.046 1.00 0.00 C ATOM 148 CG ASP A 11 4.492 7.217 -3.043 1.00 0.00 C ATOM 149 OD1 ASP A 11 3.384 7.789 -2.972 1.00 0.00 O ATOM 150 OD2 ASP A 11 5.470 7.536 -2.334 1.00 0.00 O1- ATOM 0 H ASP A 11 4.703 4.076 -5.393 1.00 0.00 H new ATOM 0 HA ASP A 11 5.680 4.644 -2.833 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.553 6.279 -4.638 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.812 6.111 -4.735 1.00 0.00 H new ATOM 155 N CYS A 12 2.480 3.999 -2.947 1.00 0.00 N ATOM 156 CA CYS A 12 1.307 3.710 -2.128 1.00 0.00 C ATOM 157 C CYS A 12 1.547 2.478 -1.268 1.00 0.00 C ATOM 158 O CYS A 12 0.881 2.268 -0.257 1.00 0.00 O ATOM 159 CB CYS A 12 0.084 3.484 -3.011 1.00 0.00 C ATOM 160 SG CYS A 12 -0.489 4.969 -3.893 1.00 0.00 S ATOM 0 H CYS A 12 2.362 3.786 -3.938 1.00 0.00 H new ATOM 0 HA CYS A 12 1.127 4.567 -1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.316 2.709 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.731 3.106 -2.393 1.00 0.00 H new ATOM 165 N ARG A 13 2.506 1.665 -1.677 1.00 0.00 N ATOM 166 CA ARG A 13 2.861 0.471 -0.933 1.00 0.00 C ATOM 167 C ARG A 13 3.926 0.805 0.101 1.00 0.00 C ATOM 168 O ARG A 13 4.310 -0.035 0.914 1.00 0.00 O ATOM 169 CB ARG A 13 3.368 -0.612 -1.886 1.00 0.00 C ATOM 170 CG ARG A 13 2.424 -0.883 -3.043 1.00 0.00 C ATOM 171 CD ARG A 13 2.901 -2.048 -3.891 1.00 0.00 C ATOM 172 NE ARG A 13 2.111 -2.195 -5.109 1.00 0.00 N ATOM 173 CZ ARG A 13 1.802 -3.368 -5.655 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.159 -4.501 -5.060 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 1.132 -3.411 -6.797 1.00 0.00 N ATOM 0 H ARG A 13 3.054 1.812 -2.524 1.00 0.00 H new ATOM 0 HA ARG A 13 1.976 0.095 -0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.339 -0.313 -2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.521 -1.535 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.427 -1.097 -2.658 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.342 0.010 -3.663 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.949 -1.901 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.845 -2.968 -3.309 1.00 0.00 H new ATOM 0 HE ARG A 13 1.776 -1.348 -5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.673 -4.475 -4.179 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.919 -5.397 -5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.853 -2.545 -7.258 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.895 -4.310 -7.216 1.00 0.00 H new ATOM 189 N VAL A 14 4.404 2.041 0.062 1.00 0.00 N ATOM 190 CA VAL A 14 5.395 2.498 1.013 1.00 0.00 C ATOM 191 C VAL A 14 4.749 3.363 2.090 1.00 0.00 C ATOM 192 O VAL A 14 4.758 3.008 3.268 1.00 0.00 O ATOM 193 CB VAL A 14 6.525 3.288 0.320 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.559 3.756 1.333 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.183 2.439 -0.756 1.00 0.00 C ATOM 0 H VAL A 14 4.118 2.743 -0.621 1.00 0.00 H new ATOM 0 HA VAL A 14 5.831 1.613 1.476 1.00 0.00 H new ATOM 0 HB VAL A 14 6.086 4.168 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.345 4.310 0.821 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.081 4.402 2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.993 2.892 1.836 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.978 3.011 -1.235 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.604 1.541 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.440 2.156 -1.501 1.00 0.00 H new ATOM 205 N LYS A 15 4.161 4.482 1.689 1.00 0.00 N ATOM 206 CA LYS A 15 3.587 5.401 2.662 1.00 0.00 C ATOM 207 C LYS A 15 2.092 5.164 2.836 1.00 0.00 C ATOM 208 O LYS A 15 1.448 5.778 3.690 1.00 0.00 O ATOM 209 CB LYS A 15 3.870 6.857 2.276 1.00 0.00 C ATOM 210 CG LYS A 15 3.155 7.345 1.026 1.00 0.00 C ATOM 211 CD LYS A 15 3.496 8.805 0.748 1.00 0.00 C ATOM 212 CE LYS A 15 2.708 9.378 -0.421 1.00 0.00 C ATOM 213 NZ LYS A 15 1.249 9.425 -0.143 1.00 0.00 N1+ ATOM 0 H LYS A 15 4.070 4.772 0.715 1.00 0.00 H new ATOM 0 HA LYS A 15 4.066 5.206 3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.588 7.499 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.944 6.976 2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.442 6.730 0.173 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.078 7.235 1.150 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.296 9.397 1.641 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.562 8.892 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.067 10.383 -0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.888 8.773 -1.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.776 10.001 -0.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.861 8.460 -0.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.087 9.847 0.794 1.00 0.00 H new ATOM 227 N GLY A 16 1.545 4.257 2.036 1.00 0.00 N ATOM 228 CA GLY A 16 0.147 3.914 2.156 1.00 0.00 C ATOM 229 C GLY A 16 -0.084 2.848 3.203 1.00 0.00 C ATOM 230 O GLY A 16 0.857 2.181 3.644 1.00 0.00 O ATOM 0 H GLY A 16 2.049 3.754 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.425 4.806 2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.225 3.564 1.193 1.00 0.00 H new ATOM 234 N THR A 17 -1.336 2.678 3.589 1.00 0.00 N ATOM 235 CA THR A 17 -1.696 1.736 4.630 1.00 0.00 C ATOM 236 C THR A 17 -2.385 0.517 4.043 1.00 0.00 C ATOM 237 O THR A 17 -3.311 0.651 3.243 1.00 0.00 O ATOM 238 CB THR A 17 -2.634 2.391 5.658 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.742 3.006 4.984 1.00 0.00 O ATOM 240 CG2 THR A 17 -1.896 3.433 6.483 1.00 0.00 C ATOM 0 H THR A 17 -2.126 3.186 3.192 1.00 0.00 H new ATOM 0 HA THR A 17 -0.774 1.427 5.123 1.00 0.00 H new ATOM 0 HB THR A 17 -2.999 1.614 6.330 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.954 2.498 4.173 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.582 3.881 7.202 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.072 2.959 7.015 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.504 4.208 5.824 1.00 0.00 H new ATOM 248 N CYS A 18 -1.941 -0.664 4.433 1.00 0.00 N ATOM 249 CA CYS A 18 -2.572 -1.883 3.972 1.00 0.00 C ATOM 250 C CYS A 18 -3.838 -2.157 4.769 1.00 0.00 C ATOM 251 O CYS A 18 -3.791 -2.426 5.970 1.00 0.00 O ATOM 252 CB CYS A 18 -1.626 -3.075 4.075 1.00 0.00 C ATOM 253 SG CYS A 18 -2.413 -4.653 3.618 1.00 0.00 S ATOM 0 H CYS A 18 -1.151 -0.803 5.063 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.830 -1.745 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.765 -2.905 3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.250 -3.146 5.096 1.00 0.00 H new ATOM 258 N GLU A 19 -4.966 -2.069 4.094 1.00 0.00 N ATOM 259 CA GLU A 19 -6.252 -2.327 4.706 1.00 0.00 C ATOM 260 C GLU A 19 -6.933 -3.501 4.018 1.00 0.00 C ATOM 261 O GLU A 19 -7.272 -3.427 2.834 1.00 0.00 O ATOM 262 CB GLU A 19 -7.131 -1.079 4.640 1.00 0.00 C ATOM 263 CG GLU A 19 -6.622 0.068 5.501 1.00 0.00 C ATOM 264 CD GLU A 19 -7.528 1.282 5.463 1.00 0.00 C ATOM 265 OE1 GLU A 19 -7.128 2.313 4.885 1.00 0.00 O ATOM 266 OE2 GLU A 19 -8.647 1.216 6.019 1.00 0.00 O1- ATOM 0 H GLU A 19 -5.016 -1.817 3.107 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.099 -2.582 5.755 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.196 -0.744 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.142 -1.339 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.524 -0.274 6.531 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.626 0.354 5.164 1.00 0.00 H new ATOM 273 N ASN A 20 -7.093 -4.590 4.762 1.00 0.00 N ATOM 274 CA ASN A 20 -7.681 -5.827 4.245 1.00 0.00 C ATOM 275 C ASN A 20 -6.904 -6.339 3.035 1.00 0.00 C ATOM 276 O ASN A 20 -7.475 -6.926 2.114 1.00 0.00 O ATOM 277 CB ASN A 20 -9.161 -5.633 3.892 1.00 0.00 C ATOM 278 CG ASN A 20 -10.034 -5.414 5.115 1.00 0.00 C ATOM 279 OD1 ASN A 20 -10.509 -6.369 5.735 1.00 0.00 O ATOM 280 ND2 ASN A 20 -10.269 -4.160 5.463 1.00 0.00 N ATOM 0 H ASN A 20 -6.819 -4.643 5.743 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.617 -6.576 5.034 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.261 -4.779 3.222 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.518 -6.508 3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.861 -3.957 6.269 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.859 -3.396 4.926 1.00 0.00 H new ATOM 287 N GLY A 21 -5.595 -6.113 3.049 1.00 0.00 N ATOM 288 CA GLY A 21 -4.745 -6.571 1.968 1.00 0.00 C ATOM 289 C GLY A 21 -4.590 -5.546 0.861 1.00 0.00 C ATOM 290 O GLY A 21 -3.861 -5.771 -0.105 1.00 0.00 O ATOM 0 H GLY A 21 -5.106 -5.618 3.795 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.761 -6.819 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.160 -7.488 1.551 1.00 0.00 H new ATOM 294 N LYS A 22 -5.264 -4.413 1.003 1.00 0.00 N ATOM 295 CA LYS A 22 -5.246 -3.385 -0.024 1.00 0.00 C ATOM 296 C LYS A 22 -4.432 -2.180 0.424 1.00 0.00 C ATOM 297 O LYS A 22 -4.685 -1.607 1.481 1.00 0.00 O ATOM 298 CB LYS A 22 -6.678 -2.950 -0.350 1.00 0.00 C ATOM 299 CG LYS A 22 -6.777 -1.887 -1.436 1.00 0.00 C ATOM 300 CD LYS A 22 -6.308 -2.405 -2.788 1.00 0.00 C ATOM 301 CE LYS A 22 -7.190 -3.539 -3.300 1.00 0.00 C ATOM 302 NZ LYS A 22 -8.609 -3.120 -3.452 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.830 -4.184 1.820 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.779 -3.802 -0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.249 -3.825 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.146 -2.570 0.558 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.809 -1.547 -1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.178 -1.022 -1.152 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.311 -1.589 -3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.279 -2.754 -2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.811 -3.887 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.133 -4.381 -2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.125 -3.836 -4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.045 -3.024 -2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.650 -2.207 -3.948 1.00 0.00 H new ATOM 316 N CYS A 23 -3.452 -1.809 -0.381 1.00 0.00 N ATOM 317 CA CYS A 23 -2.650 -0.629 -0.113 1.00 0.00 C ATOM 318 C CYS A 23 -3.440 0.630 -0.437 1.00 0.00 C ATOM 319 O CYS A 23 -3.650 0.966 -1.605 1.00 0.00 O ATOM 320 CB CYS A 23 -1.360 -0.661 -0.926 1.00 0.00 C ATOM 321 SG CYS A 23 -0.308 -2.106 -0.583 1.00 0.00 S ATOM 0 H CYS A 23 -3.192 -2.311 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.393 -0.622 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.610 -0.650 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.791 0.247 -0.723 1.00 0.00 H new ATOM 326 N VAL A 24 -3.897 1.301 0.601 1.00 0.00 N ATOM 327 CA VAL A 24 -4.658 2.524 0.452 1.00 0.00 C ATOM 328 C VAL A 24 -3.761 3.722 0.705 1.00 0.00 C ATOM 329 O VAL A 24 -3.165 3.846 1.776 1.00 0.00 O ATOM 330 CB VAL A 24 -5.849 2.572 1.429 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.692 3.816 1.183 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.696 1.311 1.311 1.00 0.00 C ATOM 0 H VAL A 24 -3.752 1.014 1.569 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.045 2.551 -0.566 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.457 2.621 2.445 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.528 3.833 1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.079 4.706 1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.073 3.801 0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.531 1.367 2.010 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.079 1.224 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.085 0.439 1.545 1.00 0.00 H new ATOM 342 N CYS A 25 -3.658 4.593 -0.278 1.00 0.00 N ATOM 343 CA CYS A 25 -2.808 5.759 -0.164 1.00 0.00 C ATOM 344 C CYS A 25 -3.602 7.041 -0.371 1.00 0.00 C ATOM 345 O CYS A 25 -4.275 7.213 -1.393 1.00 0.00 O ATOM 346 CB CYS A 25 -1.662 5.675 -1.171 1.00 0.00 C ATOM 347 SG CYS A 25 -2.193 5.474 -2.907 1.00 0.00 S ATOM 0 H CYS A 25 -4.154 4.515 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.394 5.780 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.058 6.579 -1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.019 4.837 -0.902 1.00 0.00 H new