USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -117:sc= 0.38 (180deg=-3.54!) USER MOD Single : A 5 LYS NZ :NH3+ -143:sc= 1.19 (180deg=0.041) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 13 THR OG1 : rot -64:sc= 0.65 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.638 1.327 -1.577 1.00 0.00 N ATOM 2 CA GLY A 1 10.995 0.744 -1.695 1.00 0.00 C ATOM 3 C GLY A 1 10.963 -0.767 -1.756 1.00 0.00 C ATOM 4 O GLY A 1 11.573 -1.363 -2.639 1.00 0.00 O ATOM 0 H1 GLY A 1 9.436 1.909 -2.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.936 0.562 -1.509 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.588 1.920 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.479 1.132 -2.591 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.599 1.059 -0.844 1.00 0.00 H new ATOM 10 N CYS A 2 10.256 -1.387 -0.819 1.00 0.00 N ATOM 11 CA CYS A 2 10.156 -2.842 -0.774 1.00 0.00 C ATOM 12 C CYS A 2 9.225 -3.349 -1.874 1.00 0.00 C ATOM 13 O CYS A 2 9.424 -4.426 -2.428 1.00 0.00 O ATOM 14 CB CYS A 2 9.658 -3.286 0.602 1.00 0.00 C ATOM 15 SG CYS A 2 10.462 -2.407 1.984 1.00 0.00 S ATOM 0 H CYS A 2 9.743 -0.906 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 2 11.144 -3.270 -0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.581 -3.128 0.658 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.829 -4.357 0.714 1.00 0.00 H new ATOM 20 N ALA A 3 8.205 -2.553 -2.186 1.00 0.00 N ATOM 21 CA ALA A 3 7.241 -2.909 -3.218 1.00 0.00 C ATOM 22 C ALA A 3 7.907 -3.075 -4.574 1.00 0.00 C ATOM 23 O ALA A 3 8.698 -2.229 -4.995 1.00 0.00 O ATOM 24 CB ALA A 3 6.162 -1.853 -3.324 1.00 0.00 C ATOM 0 H ALA A 3 8.027 -1.655 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 3 6.798 -3.862 -2.928 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.451 -2.136 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.642 -1.767 -2.370 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.615 -0.895 -3.579 1.00 0.00 H new ATOM 30 N GLY A 4 7.566 -4.160 -5.253 1.00 0.00 N ATOM 31 CA GLY A 4 8.118 -4.428 -6.564 1.00 0.00 C ATOM 32 C GLY A 4 7.752 -3.355 -7.574 1.00 0.00 C ATOM 33 O GLY A 4 8.548 -3.029 -8.463 1.00 0.00 O ATOM 0 H GLY A 4 6.911 -4.865 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.203 -4.500 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.757 -5.394 -6.917 1.00 0.00 H new ATOM 37 N LYS A 5 6.550 -2.797 -7.436 1.00 0.00 N ATOM 38 CA LYS A 5 6.091 -1.748 -8.339 1.00 0.00 C ATOM 39 C LYS A 5 4.765 -1.156 -7.874 1.00 0.00 C ATOM 40 O LYS A 5 4.593 0.059 -7.870 1.00 0.00 O ATOM 41 CB LYS A 5 5.953 -2.294 -9.762 1.00 0.00 C ATOM 42 CG LYS A 5 6.229 -1.252 -10.833 1.00 0.00 C ATOM 43 CD LYS A 5 6.765 -1.888 -12.107 1.00 0.00 C ATOM 44 CE LYS A 5 7.988 -2.757 -11.831 1.00 0.00 C ATOM 45 NZ LYS A 5 9.022 -2.042 -11.028 1.00 0.00 N ATOM 0 H LYS A 5 5.881 -3.054 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 5 6.837 -0.953 -8.332 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.641 -3.130 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.945 -2.686 -9.897 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.312 -0.706 -11.056 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.949 -0.525 -10.457 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.985 -2.493 -12.568 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.027 -1.107 -12.821 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.679 -3.658 -11.301 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.424 -3.078 -12.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.969 -2.317 -11.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.900 -1.015 -11.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.918 -2.295 -10.025 1.00 0.00 H new ATOM 59 N ALA A 6 3.832 -2.016 -7.487 1.00 0.00 N ATOM 60 CA ALA A 6 2.523 -1.567 -7.031 1.00 0.00 C ATOM 61 C ALA A 6 1.922 -2.574 -6.063 1.00 0.00 C ATOM 62 O ALA A 6 2.314 -3.741 -6.054 1.00 0.00 O ATOM 63 CB ALA A 6 1.592 -1.347 -8.215 1.00 0.00 C ATOM 0 H ALA A 6 3.957 -3.028 -7.480 1.00 0.00 H new ATOM 0 HA ALA A 6 2.648 -0.618 -6.509 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.619 -1.012 -7.855 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.015 -0.590 -8.875 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.474 -2.281 -8.764 1.00 0.00 H new ATOM 69 N CYS A 7 0.984 -2.115 -5.248 1.00 0.00 N ATOM 70 CA CYS A 7 0.330 -2.970 -4.268 1.00 0.00 C ATOM 71 C CYS A 7 -1.086 -2.490 -3.986 1.00 0.00 C ATOM 72 O CYS A 7 -1.321 -1.302 -3.802 1.00 0.00 O ATOM 73 CB CYS A 7 1.126 -2.989 -2.963 1.00 0.00 C ATOM 74 SG CYS A 7 0.223 -3.714 -1.553 1.00 0.00 S ATOM 0 H CYS A 7 0.657 -1.149 -5.246 1.00 0.00 H new ATOM 0 HA CYS A 7 0.286 -3.977 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.047 -3.551 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.414 -1.969 -2.710 1.00 0.00 H new ATOM 79 N ASN A 8 -2.021 -3.417 -3.927 1.00 0.00 N ATOM 80 CA ASN A 8 -3.402 -3.079 -3.630 1.00 0.00 C ATOM 81 C ASN A 8 -3.699 -3.414 -2.177 1.00 0.00 C ATOM 82 O ASN A 8 -3.274 -4.460 -1.684 1.00 0.00 O ATOM 83 CB ASN A 8 -4.363 -3.830 -4.555 1.00 0.00 C ATOM 84 CG ASN A 8 -4.493 -3.179 -5.919 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.508 -2.980 -6.624 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.718 -2.850 -6.304 1.00 0.00 N ATOM 0 H ASN A 8 -1.851 -4.411 -4.081 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.546 -2.011 -3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.015 -4.855 -4.678 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.346 -3.881 -4.086 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.867 -2.415 -7.215 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.512 -3.032 -5.690 1.00 0.00 H new ATOM 93 N LEU A 9 -4.412 -2.524 -1.495 1.00 0.00 N ATOM 94 CA LEU A 9 -4.757 -2.712 -0.087 1.00 0.00 C ATOM 95 C LEU A 9 -5.828 -3.798 0.087 1.00 0.00 C ATOM 96 O LEU A 9 -6.827 -3.610 0.779 1.00 0.00 O ATOM 97 CB LEU A 9 -5.235 -1.385 0.515 1.00 0.00 C ATOM 98 CG LEU A 9 -5.324 -1.349 2.044 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.955 -1.578 2.666 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.908 -0.023 2.509 1.00 0.00 C ATOM 0 H LEU A 9 -4.766 -1.656 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.863 -3.043 0.442 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.560 -0.594 0.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.218 -1.154 0.106 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.985 -2.152 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.039 -1.549 3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.574 -2.551 2.358 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.270 -0.798 2.334 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.965 -0.012 3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.270 0.794 2.171 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.908 0.101 2.092 1.00 0.00 H new ATOM 112 N LEU A 10 -5.596 -4.940 -0.542 1.00 0.00 N ATOM 113 CA LEU A 10 -6.501 -6.075 -0.468 1.00 0.00 C ATOM 114 C LEU A 10 -5.717 -7.298 -0.012 1.00 0.00 C ATOM 115 O LEU A 10 -6.008 -8.428 -0.401 1.00 0.00 O ATOM 116 CB LEU A 10 -7.162 -6.356 -1.831 1.00 0.00 C ATOM 117 CG LEU A 10 -8.253 -5.371 -2.282 1.00 0.00 C ATOM 118 CD1 LEU A 10 -9.263 -5.134 -1.170 1.00 0.00 C ATOM 119 CD2 LEU A 10 -7.651 -4.056 -2.758 1.00 0.00 C ATOM 0 H LEU A 10 -4.772 -5.105 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.294 -5.846 0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.381 -6.372 -2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.597 -7.355 -1.800 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.776 -5.820 -3.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.025 -4.434 -1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.734 -6.079 -0.899 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.755 -4.719 -0.299 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -8.449 -3.382 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.087 -3.599 -1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.985 -4.244 -3.600 1.00 0.00 H new ATOM 131 N GLY A 11 -4.709 -7.048 0.810 1.00 0.00 N ATOM 132 CA GLY A 11 -3.871 -8.110 1.316 1.00 0.00 C ATOM 133 C GLY A 11 -2.624 -7.562 1.973 1.00 0.00 C ATOM 134 O GLY A 11 -2.688 -6.562 2.686 1.00 0.00 O ATOM 0 H GLY A 11 -4.456 -6.116 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.431 -8.706 2.036 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.592 -8.776 0.499 1.00 0.00 H new ATOM 138 N LEU A 12 -1.489 -8.202 1.724 1.00 0.00 N ATOM 139 CA LEU A 12 -0.220 -7.764 2.293 1.00 0.00 C ATOM 140 C LEU A 12 0.934 -8.311 1.458 1.00 0.00 C ATOM 141 O LEU A 12 1.787 -9.044 1.952 1.00 0.00 O ATOM 142 CB LEU A 12 -0.098 -8.230 3.753 1.00 0.00 C ATOM 143 CG LEU A 12 0.592 -7.247 4.716 1.00 0.00 C ATOM 144 CD1 LEU A 12 2.043 -7.010 4.326 1.00 0.00 C ATOM 145 CD2 LEU A 12 -0.164 -5.929 4.768 1.00 0.00 C ATOM 0 H LEU A 12 -1.421 -9.028 1.130 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.181 -6.675 2.279 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.098 -8.439 4.132 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.452 -9.171 3.769 1.00 0.00 H new ATOM 0 HG LEU A 12 0.582 -7.697 5.709 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.499 -6.311 5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.586 -7.955 4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.086 -6.594 3.320 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.339 -5.248 5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.192 -5.486 3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.182 -6.107 5.115 1.00 0.00 H new ATOM 157 N THR A 13 0.951 -7.948 0.184 1.00 0.00 N ATOM 158 CA THR A 13 1.997 -8.392 -0.728 1.00 0.00 C ATOM 159 C THR A 13 3.232 -7.489 -0.611 1.00 0.00 C ATOM 160 O THR A 13 3.761 -6.983 -1.605 1.00 0.00 O ATOM 161 CB THR A 13 1.478 -8.437 -2.190 1.00 0.00 C ATOM 162 OG1 THR A 13 2.530 -8.810 -3.087 1.00 0.00 O ATOM 163 CG2 THR A 13 0.889 -7.097 -2.614 1.00 0.00 C ATOM 0 H THR A 13 0.249 -7.344 -0.244 1.00 0.00 H new ATOM 0 HA THR A 13 2.287 -9.405 -0.447 1.00 0.00 H new ATOM 0 HB THR A 13 0.688 -9.187 -2.233 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.225 -8.119 -3.081 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.535 -7.164 -3.643 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.055 -6.843 -1.960 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.655 -6.324 -2.543 1.00 0.00 H new ATOM 171 N CYS A 14 3.687 -7.288 0.617 1.00 0.00 N ATOM 172 CA CYS A 14 4.844 -6.450 0.879 1.00 0.00 C ATOM 173 C CYS A 14 5.690 -7.056 1.987 1.00 0.00 C ATOM 174 O CYS A 14 5.170 -7.762 2.854 1.00 0.00 O ATOM 175 CB CYS A 14 4.411 -5.045 1.303 1.00 0.00 C ATOM 176 SG CYS A 14 2.979 -4.369 0.398 1.00 0.00 S ATOM 0 H CYS A 14 3.268 -7.698 1.452 1.00 0.00 H new ATOM 0 HA CYS A 14 5.426 -6.386 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.174 -5.060 2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.255 -4.367 1.174 1.00 0.00 H new ATOM 181 N ASP A 15 6.985 -6.770 1.955 1.00 0.00 N ATOM 182 CA ASP A 15 7.917 -7.271 2.958 1.00 0.00 C ATOM 183 C ASP A 15 7.521 -6.784 4.346 1.00 0.00 C ATOM 184 O ASP A 15 6.947 -5.699 4.492 1.00 0.00 O ATOM 185 CB ASP A 15 9.339 -6.813 2.636 1.00 0.00 C ATOM 186 CG ASP A 15 9.802 -7.293 1.278 1.00 0.00 C ATOM 187 OD1 ASP A 15 9.992 -8.516 1.114 1.00 0.00 O ATOM 188 OD2 ASP A 15 9.948 -6.448 0.373 1.00 0.00 O ATOM 0 H ASP A 15 7.418 -6.188 1.238 1.00 0.00 H new ATOM 0 HA ASP A 15 7.882 -8.360 2.944 1.00 0.00 H new ATOM 0 HB2 ASP A 15 9.384 -5.724 2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.020 -7.184 3.402 1.00 0.00 H new ATOM 193 N ALA A 16 7.819 -7.592 5.357 1.00 0.00 N ATOM 194 CA ALA A 16 7.489 -7.254 6.737 1.00 0.00 C ATOM 195 C ALA A 16 8.066 -5.896 7.120 1.00 0.00 C ATOM 196 O ALA A 16 9.264 -5.657 6.983 1.00 0.00 O ATOM 197 CB ALA A 16 8.000 -8.333 7.681 1.00 0.00 C ATOM 0 H ALA A 16 8.291 -8.490 5.246 1.00 0.00 H new ATOM 0 HA ALA A 16 6.404 -7.197 6.823 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.747 -8.068 8.708 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.537 -9.287 7.428 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.082 -8.418 7.585 1.00 0.00 H new ATOM 203 N GLY A 17 7.200 -5.007 7.585 1.00 0.00 N ATOM 204 CA GLY A 17 7.631 -3.677 7.963 1.00 0.00 C ATOM 205 C GLY A 17 7.248 -2.646 6.921 1.00 0.00 C ATOM 206 O GLY A 17 6.899 -1.513 7.254 1.00 0.00 O ATOM 0 H GLY A 17 6.203 -5.184 7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.186 -3.409 8.921 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.712 -3.670 8.101 1.00 0.00 H new ATOM 210 N CYS A 18 7.300 -3.044 5.660 1.00 0.00 N ATOM 211 CA CYS A 18 6.953 -2.156 4.563 1.00 0.00 C ATOM 212 C CYS A 18 5.458 -2.236 4.285 1.00 0.00 C ATOM 213 O CYS A 18 5.010 -3.014 3.444 1.00 0.00 O ATOM 214 CB CYS A 18 7.734 -2.536 3.306 1.00 0.00 C ATOM 215 SG CYS A 18 9.455 -3.045 3.625 1.00 0.00 S ATOM 0 H CYS A 18 7.581 -3.981 5.370 1.00 0.00 H new ATOM 0 HA CYS A 18 7.212 -1.135 4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.214 -3.349 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.738 -1.686 2.623 1.00 0.00 H new ATOM 220 N PHE A 19 4.688 -1.443 5.015 1.00 0.00 N ATOM 221 CA PHE A 19 3.239 -1.431 4.868 1.00 0.00 C ATOM 222 C PHE A 19 2.815 -0.970 3.474 1.00 0.00 C ATOM 223 O PHE A 19 3.435 -0.084 2.877 1.00 0.00 O ATOM 224 CB PHE A 19 2.594 -0.554 5.953 1.00 0.00 C ATOM 225 CG PHE A 19 3.017 0.892 5.938 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.390 1.811 5.106 1.00 0.00 C ATOM 227 CD2 PHE A 19 4.028 1.337 6.776 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.769 3.140 5.107 1.00 0.00 C ATOM 229 CE2 PHE A 19 4.409 2.666 6.782 1.00 0.00 C ATOM 230 CZ PHE A 19 3.779 3.567 5.947 1.00 0.00 C ATOM 0 H PHE A 19 5.044 -0.796 5.719 1.00 0.00 H new ATOM 0 HA PHE A 19 2.886 -2.455 4.993 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.511 -0.601 5.841 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.832 -0.976 6.929 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.597 1.483 4.451 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.524 0.637 7.432 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.276 3.843 4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.199 2.999 7.439 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.076 4.605 5.951 1.00 0.00 H new ATOM 240 N CYS A 20 1.751 -1.579 2.969 1.00 0.00 N ATOM 241 CA CYS A 20 1.218 -1.239 1.660 1.00 0.00 C ATOM 242 C CYS A 20 0.467 0.083 1.756 1.00 0.00 C ATOM 243 O CYS A 20 -0.643 0.141 2.285 1.00 0.00 O ATOM 244 CB CYS A 20 0.288 -2.354 1.168 1.00 0.00 C ATOM 245 SG CYS A 20 -0.406 -2.094 -0.497 1.00 0.00 S ATOM 0 H CYS A 20 1.238 -2.317 3.452 1.00 0.00 H new ATOM 0 HA CYS A 20 2.034 -1.135 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.838 -3.295 1.174 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.534 -2.461 1.876 1.00 0.00 H new ATOM 250 N ARG A 21 1.086 1.147 1.270 1.00 0.00 N ATOM 251 CA ARG A 21 0.479 2.464 1.326 1.00 0.00 C ATOM 252 C ARG A 21 -0.409 2.701 0.112 1.00 0.00 C ATOM 253 O ARG A 21 0.018 2.491 -1.022 1.00 0.00 O ATOM 254 CB ARG A 21 1.557 3.545 1.380 1.00 0.00 C ATOM 255 CG ARG A 21 1.029 4.902 1.810 1.00 0.00 C ATOM 256 CD ARG A 21 1.735 6.033 1.080 1.00 0.00 C ATOM 257 NE ARG A 21 1.136 6.287 -0.234 1.00 0.00 N ATOM 258 CZ ARG A 21 1.657 7.091 -1.161 1.00 0.00 C ATOM 259 NH1 ARG A 21 2.841 7.661 -0.964 1.00 0.00 N ATOM 260 NH2 ARG A 21 0.993 7.318 -2.288 1.00 0.00 N ATOM 0 H ARG A 21 2.007 1.123 0.833 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.131 2.514 2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.340 3.233 2.071 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.018 3.638 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.042 4.955 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.164 5.022 2.885 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.689 6.940 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.789 5.785 0.958 1.00 0.00 H new ATOM 0 HE ARG A 21 0.259 5.815 -0.454 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.355 7.484 -0.101 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.236 8.275 -1.676 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.086 6.878 -2.443 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.390 7.933 -2.999 1.00 0.00 H new ATOM 274 N PRO A 22 -1.641 3.173 0.326 1.00 0.00 N ATOM 275 CA PRO A 22 -2.562 3.465 -0.766 1.00 0.00 C ATOM 276 C PRO A 22 -2.100 4.682 -1.554 1.00 0.00 C ATOM 277 O PRO A 22 -1.306 5.485 -1.051 1.00 0.00 O ATOM 278 CB PRO A 22 -3.891 3.746 -0.069 1.00 0.00 C ATOM 279 CG PRO A 22 -3.531 4.154 1.320 1.00 0.00 C ATOM 280 CD PRO A 22 -2.217 3.490 1.645 1.00 0.00 C ATOM 0 HA PRO A 22 -2.630 2.647 -1.484 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.443 4.535 -0.580 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.528 2.861 -0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.444 5.238 1.394 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.304 3.847 2.025 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.566 4.152 2.216 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.362 2.591 2.244 1.00 0.00 H new ATOM 288 N ASP A 23 -2.574 4.809 -2.783 1.00 0.00 N ATOM 289 CA ASP A 23 -2.185 5.929 -3.636 1.00 0.00 C ATOM 290 C ASP A 23 -2.532 7.258 -2.977 1.00 0.00 C ATOM 291 O ASP A 23 -1.676 8.132 -2.830 1.00 0.00 O ATOM 292 CB ASP A 23 -2.868 5.832 -4.996 1.00 0.00 C ATOM 293 CG ASP A 23 -2.455 6.959 -5.920 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.241 7.098 -6.180 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.344 7.701 -6.383 1.00 0.00 O ATOM 0 H ASP A 23 -3.227 4.155 -3.214 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.105 5.881 -3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.622 4.876 -5.458 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.949 5.852 -4.861 1.00 0.00 H new ATOM 300 N GLY A 24 -3.779 7.396 -2.555 1.00 0.00 N ATOM 301 CA GLY A 24 -4.204 8.609 -1.904 1.00 0.00 C ATOM 302 C GLY A 24 -5.418 8.393 -1.030 1.00 0.00 C ATOM 303 O GLY A 24 -5.553 7.351 -0.387 1.00 0.00 O ATOM 0 H GLY A 24 -4.504 6.685 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.387 8.999 -1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.430 9.363 -2.657 1.00 0.00 H new ATOM 307 N VAL A 25 -6.304 9.373 -1.009 1.00 0.00 N ATOM 308 CA VAL A 25 -7.513 9.292 -0.208 1.00 0.00 C ATOM 309 C VAL A 25 -8.621 8.546 -0.944 1.00 0.00 C ATOM 310 O VAL A 25 -8.926 8.841 -2.098 1.00 0.00 O ATOM 311 CB VAL A 25 -8.016 10.692 0.214 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.063 11.317 1.222 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.182 11.605 -0.994 1.00 0.00 C ATOM 0 H VAL A 25 -6.208 10.238 -1.540 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.254 8.734 0.692 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.993 10.571 0.682 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.431 12.302 1.509 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.000 10.682 2.106 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.074 11.416 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.537 12.582 -0.666 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.223 11.718 -1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.906 11.169 -1.683 1.00 0.00 H new ATOM 323 N GLY A 26 -9.214 7.579 -0.256 1.00 0.00 N ATOM 324 CA GLY A 26 -10.290 6.792 -0.829 1.00 0.00 C ATOM 325 C GLY A 26 -9.844 5.928 -1.993 1.00 0.00 C ATOM 326 O GLY A 26 -10.613 5.676 -2.918 1.00 0.00 O ATOM 0 H GLY A 26 -8.966 7.323 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.717 6.155 -0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.082 7.461 -1.164 1.00 0.00 H new ATOM 330 N ILE A 27 -8.605 5.457 -1.943 1.00 0.00 N ATOM 331 CA ILE A 27 -8.077 4.608 -2.998 1.00 0.00 C ATOM 332 C ILE A 27 -7.517 3.327 -2.401 1.00 0.00 C ATOM 333 O ILE A 27 -6.822 3.354 -1.388 1.00 0.00 O ATOM 334 CB ILE A 27 -6.970 5.312 -3.812 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.418 6.718 -4.225 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.611 4.487 -5.043 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.365 7.503 -4.977 1.00 0.00 C ATOM 0 H ILE A 27 -7.950 5.649 -1.185 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.902 4.382 -3.674 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.084 5.403 -3.183 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.309 6.636 -4.847 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.703 7.274 -3.332 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.829 4.996 -5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.253 3.506 -4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.493 4.369 -5.672 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.759 8.486 -5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.481 7.618 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.096 6.970 -5.889 1.00 0.00 H new ATOM 349 N VAL A 28 -7.840 2.210 -3.027 1.00 0.00 N ATOM 350 CA VAL A 28 -7.386 0.904 -2.560 1.00 0.00 C ATOM 351 C VAL A 28 -6.040 0.534 -3.171 1.00 0.00 C ATOM 352 O VAL A 28 -5.233 -0.151 -2.550 1.00 0.00 O ATOM 353 CB VAL A 28 -8.417 -0.203 -2.871 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.693 0.021 -2.076 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.720 -0.261 -4.363 1.00 0.00 C ATOM 0 H VAL A 28 -8.419 2.177 -3.866 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.274 0.980 -1.478 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.987 -1.160 -2.576 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.409 -0.768 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.465 0.004 -1.010 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.121 0.988 -2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.449 -1.048 -4.556 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.126 0.697 -4.689 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.803 -0.473 -4.913 1.00 0.00 H new ATOM 365 N ALA A 29 -5.802 0.992 -4.391 1.00 0.00 N ATOM 366 CA ALA A 29 -4.552 0.713 -5.076 1.00 0.00 C ATOM 367 C ALA A 29 -3.462 1.646 -4.574 1.00 0.00 C ATOM 368 O ALA A 29 -3.730 2.809 -4.275 1.00 0.00 O ATOM 369 CB ALA A 29 -4.726 0.857 -6.581 1.00 0.00 C ATOM 0 H ALA A 29 -6.460 1.559 -4.926 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.258 -0.315 -4.863 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.780 0.644 -7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.484 0.155 -6.928 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.039 1.875 -6.815 1.00 0.00 H new ATOM 375 N GLY A 30 -2.247 1.137 -4.467 1.00 0.00 N ATOM 376 CA GLY A 30 -1.145 1.948 -3.993 1.00 0.00 C ATOM 377 C GLY A 30 0.197 1.280 -4.204 1.00 0.00 C ATOM 378 O GLY A 30 0.400 0.577 -5.197 1.00 0.00 O ATOM 0 H GLY A 30 -2.002 0.175 -4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.155 2.908 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.281 2.156 -2.932 1.00 0.00 H new ATOM 382 N VAL A 31 1.112 1.495 -3.273 1.00 0.00 N ATOM 383 CA VAL A 31 2.441 0.914 -3.353 1.00 0.00 C ATOM 384 C VAL A 31 3.045 0.747 -1.956 1.00 0.00 C ATOM 385 O VAL A 31 2.937 1.643 -1.114 1.00 0.00 O ATOM 386 CB VAL A 31 3.368 1.780 -4.244 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.505 3.192 -3.690 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.734 1.133 -4.410 1.00 0.00 C ATOM 0 H VAL A 31 0.956 2.073 -2.447 1.00 0.00 H new ATOM 0 HA VAL A 31 2.351 -0.072 -3.809 1.00 0.00 H new ATOM 0 HB VAL A 31 2.905 1.848 -5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.161 3.775 -4.337 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.523 3.664 -3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.929 3.150 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.361 1.764 -5.040 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.202 1.016 -3.433 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.619 0.155 -4.877 1.00 0.00 H new ATOM 398 N CYS A 32 3.686 -0.391 -1.707 1.00 0.00 N ATOM 399 CA CYS A 32 4.317 -0.639 -0.415 1.00 0.00 C ATOM 400 C CYS A 32 5.488 0.317 -0.243 1.00 0.00 C ATOM 401 O CYS A 32 6.200 0.611 -1.211 1.00 0.00 O ATOM 402 CB CYS A 32 4.839 -2.077 -0.312 1.00 0.00 C ATOM 403 SG CYS A 32 3.805 -3.328 -1.134 1.00 0.00 S ATOM 0 H CYS A 32 3.782 -1.152 -2.379 1.00 0.00 H new ATOM 0 HA CYS A 32 3.569 -0.485 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 32 5.841 -2.116 -0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.933 -2.339 0.742 1.00 0.00 H new ATOM 408 N VAL A 33 5.695 0.797 0.973 1.00 0.00 N ATOM 409 CA VAL A 33 6.793 1.712 1.241 1.00 0.00 C ATOM 410 C VAL A 33 8.141 1.034 1.003 1.00 0.00 C ATOM 411 O VAL A 33 8.170 -0.202 0.815 1.00 0.00 O ATOM 412 CB VAL A 33 6.733 2.280 2.674 1.00 0.00 C ATOM 413 CG1 VAL A 33 5.545 3.216 2.818 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.656 1.162 3.702 1.00 0.00 C ATOM 415 OXT VAL A 33 9.159 1.749 0.935 1.00 0.00 O ATOM 0 H VAL A 33 5.121 0.570 1.785 1.00 0.00 H new ATOM 0 HA VAL A 33 6.688 2.545 0.545 1.00 0.00 H new ATOM 0 HB VAL A 33 7.649 2.842 2.856 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.514 3.610 3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.643 4.040 2.112 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.624 2.670 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.615 1.591 4.703 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.761 0.566 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.537 0.527 3.615 1.00 0.00 H new TER 425 VAL A 33