USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 Set 1.1: A 2 LYS NZ :NH3+ -178:sc= 1.34 (180deg=0.605) USER MOD Set 1.2: A 3 GLN : amide:sc= -0.158! C(o=1.2!,f=-15!) USER MOD Set 2.1: A 1 CYS N :NH3+ 176:sc= 0.839 (180deg=0) USER MOD Set 2.2: A 14 ASN : amide:sc= 0.814 K(o=1.7,f=-19!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -87:sc= 1.16 USER MOD Single : A 13 GLN : amide:sc= -2.43 K(o=-2.4,f=-10!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0892 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.295 -3.041 -4.218 1.00 0.40 N ATOM 2 CA CYS A 1 -4.920 -4.282 -3.462 1.00 0.35 C ATOM 3 C CYS A 1 -3.961 -5.139 -4.297 1.00 0.38 C ATOM 4 O CYS A 1 -4.366 -5.797 -5.237 1.00 0.49 O ATOM 5 CB CYS A 1 -6.237 -5.033 -3.216 1.00 0.39 C ATOM 6 SG CYS A 1 -6.428 -5.346 -1.443 1.00 0.41 S ATOM 0 H1 CYS A 1 -5.997 -2.501 -3.673 1.00 0.40 H new ATOM 0 H2 CYS A 1 -4.448 -2.456 -4.367 1.00 0.40 H new ATOM 0 H3 CYS A 1 -5.700 -3.305 -5.139 1.00 0.40 H new ATOM 0 HA CYS A 1 -4.412 -4.049 -2.526 1.00 0.35 H new ATOM 0 HB2 CYS A 1 -7.078 -4.446 -3.586 1.00 0.39 H new ATOM 0 HB3 CYS A 1 -6.240 -5.975 -3.765 1.00 0.39 H new ATOM 13 N LYS A 2 -2.694 -5.133 -3.961 1.00 0.34 N ATOM 14 CA LYS A 2 -1.702 -5.944 -4.734 1.00 0.39 C ATOM 15 C LYS A 2 -0.647 -6.553 -3.798 1.00 0.38 C ATOM 16 O LYS A 2 -0.857 -6.674 -2.607 1.00 0.41 O ATOM 17 CB LYS A 2 -1.067 -4.955 -5.721 1.00 0.41 C ATOM 18 CG LYS A 2 -1.567 -5.250 -7.143 1.00 0.56 C ATOM 19 CD LYS A 2 -1.399 -6.744 -7.463 1.00 0.65 C ATOM 20 CE LYS A 2 -0.683 -6.913 -8.806 1.00 0.71 C ATOM 21 NZ LYS A 2 0.608 -7.581 -8.471 1.00 0.64 N ATOM 0 H LYS A 2 -2.303 -4.601 -3.184 1.00 0.34 H new ATOM 0 HA LYS A 2 -2.168 -6.785 -5.248 1.00 0.39 H new ATOM 0 HB2 LYS A 2 -1.321 -3.933 -5.441 1.00 0.41 H new ATOM 0 HB3 LYS A 2 0.019 -5.035 -5.683 1.00 0.41 H new ATOM 0 HG2 LYS A 2 -2.615 -4.966 -7.234 1.00 0.56 H new ATOM 0 HG3 LYS A 2 -1.011 -4.651 -7.864 1.00 0.56 H new ATOM 0 HD2 LYS A 2 -0.828 -7.232 -6.673 1.00 0.65 H new ATOM 0 HD3 LYS A 2 -2.374 -7.229 -7.498 1.00 0.65 H new ATOM 0 HE2 LYS A 2 -1.273 -7.517 -9.495 1.00 0.71 H new ATOM 0 HE3 LYS A 2 -0.516 -5.950 -9.289 1.00 0.71 H new ATOM 0 HZ1 LYS A 2 1.172 -7.701 -9.337 1.00 0.64 H new ATOM 0 HZ2 LYS A 2 1.136 -6.996 -7.792 1.00 0.64 H new ATOM 0 HZ3 LYS A 2 0.418 -8.513 -8.050 1.00 0.64 H new ATOM 35 N GLN A 3 0.475 -6.955 -4.335 1.00 0.40 N ATOM 36 CA GLN A 3 1.541 -7.578 -3.486 1.00 0.42 C ATOM 37 C GLN A 3 2.354 -6.518 -2.721 1.00 0.36 C ATOM 38 O GLN A 3 2.468 -5.375 -3.133 1.00 0.33 O ATOM 39 CB GLN A 3 2.435 -8.337 -4.473 1.00 0.49 C ATOM 40 CG GLN A 3 1.728 -9.627 -4.910 1.00 0.66 C ATOM 41 CD GLN A 3 1.798 -9.766 -6.432 1.00 0.73 C ATOM 42 OE1 GLN A 3 0.809 -9.591 -7.120 1.00 0.78 O ATOM 43 NE2 GLN A 3 2.928 -10.072 -6.996 1.00 0.96 N ATOM 0 H GLN A 3 0.702 -6.880 -5.327 1.00 0.40 H new ATOM 0 HA GLN A 3 1.114 -8.229 -2.723 1.00 0.42 H new ATOM 0 HB2 GLN A 3 2.648 -7.714 -5.341 1.00 0.49 H new ATOM 0 HB3 GLN A 3 3.392 -8.573 -4.007 1.00 0.49 H new ATOM 0 HG2 GLN A 3 2.197 -10.489 -4.435 1.00 0.66 H new ATOM 0 HG3 GLN A 3 0.688 -9.611 -4.585 1.00 0.66 H new ATOM 0 HE21 GLN A 3 3.760 -10.220 -6.424 1.00 0.96 H new ATOM 0 HE22 GLN A 3 2.983 -10.164 -8.010 1.00 0.96 H new ATOM 52 N ALA A 4 2.922 -6.903 -1.604 1.00 0.41 N ATOM 53 CA ALA A 4 3.737 -5.949 -0.785 1.00 0.41 C ATOM 54 C ALA A 4 4.932 -5.413 -1.589 1.00 0.42 C ATOM 55 O ALA A 4 5.550 -6.130 -2.355 1.00 0.49 O ATOM 56 CB ALA A 4 4.227 -6.776 0.405 1.00 0.51 C ATOM 0 H ALA A 4 2.856 -7.846 -1.221 1.00 0.41 H new ATOM 0 HA ALA A 4 3.156 -5.079 -0.479 1.00 0.41 H new ATOM 0 HB1 ALA A 4 4.835 -6.149 1.058 1.00 0.51 H new ATOM 0 HB2 ALA A 4 3.370 -7.156 0.961 1.00 0.51 H new ATOM 0 HB3 ALA A 4 4.826 -7.613 0.045 1.00 0.51 H new ATOM 62 N GLY A 5 5.266 -4.157 -1.408 1.00 0.41 N ATOM 63 CA GLY A 5 6.428 -3.564 -2.149 1.00 0.44 C ATOM 64 C GLY A 5 5.972 -2.928 -3.471 1.00 0.36 C ATOM 65 O GLY A 5 6.717 -2.192 -4.090 1.00 0.42 O ATOM 0 H GLY A 5 4.784 -3.515 -0.778 1.00 0.41 H new ATOM 0 HA2 GLY A 5 6.914 -2.811 -1.528 1.00 0.44 H new ATOM 0 HA3 GLY A 5 7.169 -4.338 -2.350 1.00 0.44 H new ATOM 69 N GLU A 6 4.765 -3.200 -3.916 1.00 0.30 N ATOM 70 CA GLU A 6 4.284 -2.602 -5.196 1.00 0.27 C ATOM 71 C GLU A 6 3.963 -1.108 -5.014 1.00 0.22 C ATOM 72 O GLU A 6 4.124 -0.551 -3.941 1.00 0.30 O ATOM 73 CB GLU A 6 3.019 -3.386 -5.562 1.00 0.29 C ATOM 74 CG GLU A 6 3.314 -4.298 -6.758 1.00 0.48 C ATOM 75 CD GLU A 6 2.020 -4.945 -7.245 1.00 0.40 C ATOM 76 OE1 GLU A 6 1.305 -4.304 -7.994 1.00 0.47 O ATOM 77 OE2 GLU A 6 1.766 -6.083 -6.871 1.00 0.47 O ATOM 0 H GLU A 6 4.097 -3.810 -3.445 1.00 0.30 H new ATOM 0 HA GLU A 6 5.040 -2.664 -5.979 1.00 0.27 H new ATOM 0 HB2 GLU A 6 2.687 -3.980 -4.711 1.00 0.29 H new ATOM 0 HB3 GLU A 6 2.209 -2.698 -5.806 1.00 0.29 H new ATOM 0 HG2 GLU A 6 3.769 -3.721 -7.563 1.00 0.48 H new ATOM 0 HG3 GLU A 6 4.031 -5.067 -6.472 1.00 0.48 H new ATOM 84 N SER A 7 3.505 -0.458 -6.056 1.00 0.23 N ATOM 85 CA SER A 7 3.169 1.001 -5.954 1.00 0.23 C ATOM 86 C SER A 7 1.981 1.217 -5.008 1.00 0.22 C ATOM 87 O SER A 7 1.125 0.362 -4.862 1.00 0.30 O ATOM 88 CB SER A 7 2.803 1.431 -7.374 1.00 0.30 C ATOM 89 OG SER A 7 3.994 1.590 -8.135 1.00 0.80 O ATOM 0 H SER A 7 3.348 -0.873 -6.974 1.00 0.23 H new ATOM 0 HA SER A 7 4.001 1.580 -5.553 1.00 0.23 H new ATOM 0 HB2 SER A 7 2.157 0.685 -7.838 1.00 0.30 H new ATOM 0 HB3 SER A 7 2.244 2.366 -7.351 1.00 0.30 H new ATOM 0 HG SER A 7 3.765 1.864 -9.048 1.00 0.80 H new ATOM 95 N CYS A 8 1.918 2.356 -4.364 1.00 0.24 N ATOM 96 CA CYS A 8 0.782 2.627 -3.424 1.00 0.26 C ATOM 97 C CYS A 8 0.784 4.090 -2.971 1.00 0.29 C ATOM 98 O CYS A 8 1.807 4.749 -2.966 1.00 0.38 O ATOM 99 CB CYS A 8 1.023 1.707 -2.226 1.00 0.30 C ATOM 100 SG CYS A 8 -0.148 2.115 -0.908 1.00 0.30 S ATOM 0 H CYS A 8 2.601 3.109 -4.447 1.00 0.24 H new ATOM 0 HA CYS A 8 -0.182 2.445 -3.899 1.00 0.26 H new ATOM 0 HB2 CYS A 8 0.903 0.665 -2.524 1.00 0.30 H new ATOM 0 HB3 CYS A 8 2.046 1.820 -1.867 1.00 0.30 H new ATOM 105 N ASP A 9 -0.356 4.593 -2.582 1.00 0.31 N ATOM 106 CA ASP A 9 -0.442 6.008 -2.120 1.00 0.38 C ATOM 107 C ASP A 9 -0.734 6.048 -0.608 1.00 0.37 C ATOM 108 O ASP A 9 -0.721 5.034 0.066 1.00 0.37 O ATOM 109 CB ASP A 9 -1.611 6.617 -2.913 1.00 0.47 C ATOM 110 CG ASP A 9 -1.643 6.055 -4.337 1.00 0.53 C ATOM 111 OD1 ASP A 9 -0.920 6.568 -5.172 1.00 0.64 O ATOM 112 OD2 ASP A 9 -2.392 5.118 -4.567 1.00 0.60 O ATOM 0 H ASP A 9 -1.238 4.081 -2.564 1.00 0.31 H new ATOM 0 HA ASP A 9 0.486 6.556 -2.282 1.00 0.38 H new ATOM 0 HB2 ASP A 9 -2.553 6.400 -2.409 1.00 0.47 H new ATOM 0 HB3 ASP A 9 -1.510 7.702 -2.946 1.00 0.47 H new ATOM 117 N ILE A 10 -1.012 7.211 -0.078 1.00 0.43 N ATOM 118 CA ILE A 10 -1.322 7.313 1.385 1.00 0.45 C ATOM 119 C ILE A 10 -2.806 6.986 1.596 1.00 0.43 C ATOM 120 O ILE A 10 -3.156 5.939 2.110 1.00 0.44 O ATOM 121 CB ILE A 10 -1.013 8.768 1.786 1.00 0.54 C ATOM 122 CG1 ILE A 10 0.295 9.237 1.134 1.00 0.59 C ATOM 123 CG2 ILE A 10 -0.865 8.847 3.304 1.00 0.59 C ATOM 124 CD1 ILE A 10 -0.018 10.226 0.005 1.00 0.69 C ATOM 0 H ILE A 10 -1.039 8.093 -0.590 1.00 0.43 H new ATOM 0 HA ILE A 10 -0.737 6.620 1.989 1.00 0.45 H new ATOM 0 HB ILE A 10 -1.829 9.408 1.449 1.00 0.54 H new ATOM 0 HG12 ILE A 10 0.935 9.710 1.879 1.00 0.59 H new ATOM 0 HG13 ILE A 10 0.844 8.382 0.740 1.00 0.59 H new ATOM 0 HG21 ILE A 10 -0.646 9.874 3.595 1.00 0.59 H new ATOM 0 HG22 ILE A 10 -1.793 8.526 3.777 1.00 0.59 H new ATOM 0 HG23 ILE A 10 -0.050 8.198 3.624 1.00 0.59 H new ATOM 0 HD11 ILE A 10 0.912 10.558 -0.456 1.00 0.69 H new ATOM 0 HD12 ILE A 10 -0.641 9.737 -0.744 1.00 0.69 H new ATOM 0 HD13 ILE A 10 -0.548 11.087 0.412 1.00 0.69 H new ATOM 136 N PHE A 11 -3.675 7.863 1.162 1.00 0.46 N ATOM 137 CA PHE A 11 -5.152 7.614 1.281 1.00 0.51 C ATOM 138 C PHE A 11 -5.520 6.349 0.493 1.00 0.46 C ATOM 139 O PHE A 11 -6.363 5.569 0.890 1.00 0.51 O ATOM 140 CB PHE A 11 -5.831 8.854 0.662 1.00 0.61 C ATOM 141 CG PHE A 11 -5.269 9.136 -0.720 1.00 0.60 C ATOM 142 CD1 PHE A 11 -5.780 8.463 -1.835 1.00 0.62 C ATOM 143 CD2 PHE A 11 -4.223 10.054 -0.877 1.00 0.62 C ATOM 144 CE1 PHE A 11 -5.245 8.706 -3.104 1.00 0.67 C ATOM 145 CE2 PHE A 11 -3.686 10.295 -2.145 1.00 0.66 C ATOM 146 CZ PHE A 11 -4.197 9.621 -3.260 1.00 0.68 C ATOM 0 H PHE A 11 -3.426 8.751 0.725 1.00 0.46 H new ATOM 0 HA PHE A 11 -5.467 7.463 2.313 1.00 0.51 H new ATOM 0 HB2 PHE A 11 -6.907 8.692 0.597 1.00 0.61 H new ATOM 0 HB3 PHE A 11 -5.677 9.719 1.307 1.00 0.61 H new ATOM 0 HD1 PHE A 11 -6.588 7.756 -1.716 1.00 0.62 H new ATOM 0 HD2 PHE A 11 -3.831 10.577 -0.017 1.00 0.62 H new ATOM 0 HE1 PHE A 11 -5.641 8.187 -3.965 1.00 0.67 H new ATOM 0 HE2 PHE A 11 -2.877 11.001 -2.264 1.00 0.66 H new ATOM 0 HZ PHE A 11 -3.783 9.807 -4.240 1.00 0.68 H new ATOM 156 N SER A 12 -4.871 6.155 -0.624 1.00 0.42 N ATOM 157 CA SER A 12 -5.131 4.957 -1.479 1.00 0.40 C ATOM 158 C SER A 12 -4.087 3.873 -1.166 1.00 0.30 C ATOM 159 O SER A 12 -2.939 3.971 -1.557 1.00 0.38 O ATOM 160 CB SER A 12 -4.989 5.475 -2.916 1.00 0.49 C ATOM 161 OG SER A 12 -4.633 4.403 -3.778 1.00 0.55 O ATOM 0 H SER A 12 -4.158 6.788 -0.988 1.00 0.42 H new ATOM 0 HA SER A 12 -6.110 4.508 -1.312 1.00 0.40 H new ATOM 0 HB2 SER A 12 -5.926 5.924 -3.245 1.00 0.49 H new ATOM 0 HB3 SER A 12 -4.230 6.256 -2.958 1.00 0.49 H new ATOM 0 HG SER A 12 -3.658 4.306 -3.794 1.00 0.55 H new ATOM 167 N GLN A 13 -4.468 2.852 -0.438 1.00 0.26 N ATOM 168 CA GLN A 13 -3.485 1.775 -0.073 1.00 0.23 C ATOM 169 C GLN A 13 -3.623 0.558 -1.005 1.00 0.22 C ATOM 170 O GLN A 13 -4.711 0.201 -1.416 1.00 0.32 O ATOM 171 CB GLN A 13 -3.831 1.379 1.373 1.00 0.29 C ATOM 172 CG GLN A 13 -4.031 2.633 2.243 1.00 0.32 C ATOM 173 CD GLN A 13 -2.904 2.753 3.272 1.00 0.32 C ATOM 174 OE1 GLN A 13 -2.539 1.790 3.917 1.00 0.36 O ATOM 175 NE2 GLN A 13 -2.331 3.904 3.453 1.00 0.41 N ATOM 0 H GLN A 13 -5.413 2.715 -0.080 1.00 0.26 H new ATOM 0 HA GLN A 13 -2.458 2.127 -0.170 1.00 0.23 H new ATOM 0 HB2 GLN A 13 -4.737 0.774 1.383 1.00 0.29 H new ATOM 0 HB3 GLN A 13 -3.033 0.764 1.789 1.00 0.29 H new ATOM 0 HG2 GLN A 13 -4.052 3.522 1.612 1.00 0.32 H new ATOM 0 HG3 GLN A 13 -4.993 2.581 2.752 1.00 0.32 H new ATOM 0 HE21 GLN A 13 -2.634 4.715 2.914 1.00 0.41 H new ATOM 0 HE22 GLN A 13 -1.578 3.997 4.134 1.00 0.41 H new ATOM 184 N ASN A 14 -2.529 -0.094 -1.327 1.00 0.20 N ATOM 185 CA ASN A 14 -2.606 -1.292 -2.214 1.00 0.23 C ATOM 186 C ASN A 14 -2.333 -2.580 -1.415 1.00 0.22 C ATOM 187 O ASN A 14 -2.440 -3.669 -1.942 1.00 0.35 O ATOM 188 CB ASN A 14 -1.521 -1.071 -3.274 1.00 0.28 C ATOM 189 CG ASN A 14 -2.049 -1.465 -4.657 1.00 0.37 C ATOM 190 OD1 ASN A 14 -3.163 -1.938 -4.795 1.00 0.41 O ATOM 191 ND2 ASN A 14 -1.291 -1.287 -5.698 1.00 0.56 N ATOM 0 H ASN A 14 -1.591 0.154 -1.013 1.00 0.20 H new ATOM 0 HA ASN A 14 -3.594 -1.409 -2.659 1.00 0.23 H new ATOM 0 HB2 ASN A 14 -1.213 -0.025 -3.278 1.00 0.28 H new ATOM 0 HB3 ASN A 14 -0.638 -1.662 -3.031 1.00 0.28 H new ATOM 0 HD21 ASN A 14 -1.630 -1.543 -6.625 1.00 0.56 H new ATOM 0 HD22 ASN A 14 -0.357 -0.891 -5.587 1.00 0.56 H new ATOM 198 N CYS A 15 -1.992 -2.468 -0.153 1.00 0.22 N ATOM 199 CA CYS A 15 -1.726 -3.697 0.665 1.00 0.25 C ATOM 200 C CYS A 15 -3.029 -4.164 1.327 1.00 0.27 C ATOM 201 O CYS A 15 -3.473 -3.587 2.302 1.00 0.31 O ATOM 202 CB CYS A 15 -0.700 -3.288 1.732 1.00 0.29 C ATOM 203 SG CYS A 15 0.960 -3.274 1.004 1.00 0.33 S ATOM 0 H CYS A 15 -1.886 -1.584 0.345 1.00 0.22 H new ATOM 0 HA CYS A 15 -1.349 -4.518 0.055 1.00 0.25 H new ATOM 0 HB2 CYS A 15 -0.944 -2.301 2.126 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -0.735 -3.984 2.570 1.00 0.29 H new ATOM 208 N CYS A 16 -3.640 -5.208 0.808 1.00 0.32 N ATOM 209 CA CYS A 16 -4.922 -5.719 1.402 1.00 0.39 C ATOM 210 C CYS A 16 -4.781 -5.907 2.914 1.00 0.43 C ATOM 211 O CYS A 16 -5.729 -5.749 3.655 1.00 0.49 O ATOM 212 CB CYS A 16 -5.184 -7.070 0.726 1.00 0.49 C ATOM 213 SG CYS A 16 -5.163 -6.879 -1.078 1.00 0.45 S ATOM 0 H CYS A 16 -3.305 -5.729 -0.003 1.00 0.32 H new ATOM 0 HA CYS A 16 -5.741 -5.017 1.241 1.00 0.39 H new ATOM 0 HB2 CYS A 16 -4.426 -7.791 1.032 1.00 0.49 H new ATOM 0 HB3 CYS A 16 -6.148 -7.465 1.046 1.00 0.49 H new ATOM 218 N VAL A 17 -3.602 -6.235 3.373 1.00 0.45 N ATOM 219 CA VAL A 17 -3.396 -6.426 4.846 1.00 0.53 C ATOM 220 C VAL A 17 -2.032 -5.871 5.280 1.00 0.50 C ATOM 221 O VAL A 17 -1.275 -6.525 5.971 1.00 0.57 O ATOM 222 CB VAL A 17 -3.475 -7.943 5.090 1.00 0.64 C ATOM 223 CG1 VAL A 17 -4.890 -8.443 4.799 1.00 0.72 C ATOM 224 CG2 VAL A 17 -2.485 -8.677 4.178 1.00 0.67 C ATOM 0 H VAL A 17 -2.773 -6.379 2.797 1.00 0.45 H new ATOM 0 HA VAL A 17 -4.148 -5.892 5.427 1.00 0.53 H new ATOM 0 HB VAL A 17 -3.223 -8.142 6.132 1.00 0.64 H new ATOM 0 HG11 VAL A 17 -4.939 -9.518 4.974 1.00 0.72 H new ATOM 0 HG12 VAL A 17 -5.597 -7.936 5.455 1.00 0.72 H new ATOM 0 HG13 VAL A 17 -5.144 -8.232 3.760 1.00 0.72 H new ATOM 0 HG21 VAL A 17 -2.550 -9.750 4.359 1.00 0.67 H new ATOM 0 HG22 VAL A 17 -2.728 -8.470 3.136 1.00 0.67 H new ATOM 0 HG23 VAL A 17 -1.472 -8.334 4.389 1.00 0.67 H new ATOM 234 N GLY A 18 -1.716 -4.664 4.882 1.00 0.42 N ATOM 235 CA GLY A 18 -0.397 -4.070 5.278 1.00 0.43 C ATOM 236 C GLY A 18 -0.470 -2.542 5.277 1.00 0.41 C ATOM 237 O GLY A 18 -1.175 -1.946 4.485 1.00 0.43 O ATOM 0 H GLY A 18 -2.307 -4.066 4.305 1.00 0.42 H new ATOM 0 HA2 GLY A 18 -0.116 -4.425 6.269 1.00 0.43 H new ATOM 0 HA3 GLY A 18 0.379 -4.402 4.588 1.00 0.43 H new ATOM 241 N THR A 19 0.262 -1.903 6.157 1.00 0.46 N ATOM 242 CA THR A 19 0.251 -0.404 6.212 1.00 0.47 C ATOM 243 C THR A 19 0.832 0.169 4.914 1.00 0.42 C ATOM 244 O THR A 19 1.872 -0.256 4.448 1.00 0.54 O ATOM 245 CB THR A 19 1.141 -0.022 7.407 1.00 0.58 C ATOM 246 OG1 THR A 19 1.075 -1.031 8.404 1.00 1.05 O ATOM 247 CG2 THR A 19 0.657 1.299 8.001 1.00 1.02 C ATOM 0 H THR A 19 0.868 -2.354 6.842 1.00 0.46 H new ATOM 0 HA THR A 19 -0.759 -0.009 6.323 1.00 0.47 H new ATOM 0 HB THR A 19 2.170 0.081 7.064 1.00 0.58 H new ATOM 0 HG1 THR A 19 1.646 -0.781 9.161 1.00 1.05 H new ATOM 0 HG21 THR A 19 1.288 1.570 8.848 1.00 1.02 H new ATOM 0 HG22 THR A 19 0.712 2.080 7.243 1.00 1.02 H new ATOM 0 HG23 THR A 19 -0.374 1.191 8.337 1.00 1.02 H new ATOM 255 N CYS A 20 0.163 1.122 4.318 1.00 0.38 N ATOM 256 CA CYS A 20 0.679 1.707 3.038 1.00 0.36 C ATOM 257 C CYS A 20 0.987 3.209 3.169 1.00 0.41 C ATOM 258 O CYS A 20 1.237 3.857 2.174 1.00 0.43 O ATOM 259 CB CYS A 20 -0.450 1.487 2.031 1.00 0.34 C ATOM 260 SG CYS A 20 0.213 0.741 0.525 1.00 0.29 S ATOM 0 H CYS A 20 -0.713 1.520 4.657 1.00 0.38 H new ATOM 0 HA CYS A 20 1.617 1.238 2.740 1.00 0.36 H new ATOM 0 HB2 CYS A 20 -1.214 0.840 2.462 1.00 0.34 H new ATOM 0 HB3 CYS A 20 -0.931 2.437 1.796 1.00 0.34 H new ATOM 265 N ALA A 21 0.969 3.756 4.377 1.00 0.48 N ATOM 266 CA ALA A 21 1.252 5.231 4.596 1.00 0.56 C ATOM 267 C ALA A 21 1.995 5.866 3.406 1.00 0.52 C ATOM 268 O ALA A 21 1.482 6.747 2.743 1.00 0.55 O ATOM 269 CB ALA A 21 2.120 5.277 5.858 1.00 0.66 C ATOM 0 H ALA A 21 0.768 3.237 5.232 1.00 0.48 H new ATOM 0 HA ALA A 21 0.327 5.799 4.696 1.00 0.56 H new ATOM 0 HB1 ALA A 21 2.372 6.312 6.089 1.00 0.66 H new ATOM 0 HB2 ALA A 21 1.571 4.842 6.693 1.00 0.66 H new ATOM 0 HB3 ALA A 21 3.036 4.710 5.691 1.00 0.66 H new ATOM 275 N PHE A 22 3.191 5.414 3.135 1.00 0.51 N ATOM 276 CA PHE A 22 3.971 5.961 1.981 1.00 0.52 C ATOM 277 C PHE A 22 4.523 4.817 1.104 1.00 0.44 C ATOM 278 O PHE A 22 5.239 5.048 0.150 1.00 0.45 O ATOM 279 CB PHE A 22 5.113 6.755 2.617 1.00 0.63 C ATOM 280 CG PHE A 22 4.913 8.229 2.330 1.00 0.77 C ATOM 281 CD1 PHE A 22 5.453 8.800 1.168 1.00 1.13 C ATOM 282 CD2 PHE A 22 4.182 9.028 3.222 1.00 1.05 C ATOM 283 CE1 PHE A 22 5.263 10.161 0.901 1.00 1.41 C ATOM 284 CE2 PHE A 22 3.993 10.387 2.953 1.00 1.30 C ATOM 285 CZ PHE A 22 4.533 10.955 1.793 1.00 1.38 C ATOM 0 H PHE A 22 3.666 4.684 3.666 1.00 0.51 H new ATOM 0 HA PHE A 22 3.356 6.581 1.328 1.00 0.52 H new ATOM 0 HB2 PHE A 22 5.138 6.582 3.693 1.00 0.63 H new ATOM 0 HB3 PHE A 22 6.071 6.421 2.218 1.00 0.63 H new ATOM 0 HD1 PHE A 22 6.016 8.189 0.478 1.00 1.13 H new ATOM 0 HD2 PHE A 22 3.765 8.593 4.118 1.00 1.05 H new ATOM 0 HE1 PHE A 22 5.680 10.599 0.006 1.00 1.41 H new ATOM 0 HE2 PHE A 22 3.430 11.000 3.641 1.00 1.30 H new ATOM 0 HZ PHE A 22 4.386 12.005 1.587 1.00 1.38 H new ATOM 295 N ILE A 23 4.184 3.587 1.422 1.00 0.42 N ATOM 296 CA ILE A 23 4.671 2.412 0.617 1.00 0.36 C ATOM 297 C ILE A 23 3.838 1.181 0.979 1.00 0.35 C ATOM 298 O ILE A 23 3.445 1.008 2.116 1.00 0.42 O ATOM 299 CB ILE A 23 6.152 2.159 0.989 1.00 0.40 C ATOM 300 CG1 ILE A 23 6.650 3.152 2.050 1.00 0.47 C ATOM 301 CG2 ILE A 23 7.015 2.290 -0.269 1.00 0.45 C ATOM 302 CD1 ILE A 23 7.997 2.682 2.602 1.00 0.56 C ATOM 0 H ILE A 23 3.586 3.343 2.211 1.00 0.42 H new ATOM 0 HA ILE A 23 4.577 2.610 -0.451 1.00 0.36 H new ATOM 0 HB ILE A 23 6.229 1.155 1.405 1.00 0.40 H new ATOM 0 HG12 ILE A 23 6.751 4.146 1.613 1.00 0.47 H new ATOM 0 HG13 ILE A 23 5.923 3.232 2.858 1.00 0.47 H new ATOM 0 HG21 ILE A 23 8.060 2.113 -0.014 1.00 0.45 H new ATOM 0 HG22 ILE A 23 6.693 1.557 -1.009 1.00 0.45 H new ATOM 0 HG23 ILE A 23 6.907 3.293 -0.681 1.00 0.45 H new ATOM 0 HD11 ILE A 23 8.348 3.388 3.354 1.00 0.56 H new ATOM 0 HD12 ILE A 23 7.881 1.697 3.055 1.00 0.56 H new ATOM 0 HD13 ILE A 23 8.723 2.625 1.791 1.00 0.56 H new ATOM 314 N CYS A 24 3.563 0.323 0.032 1.00 0.30 N ATOM 315 CA CYS A 24 2.744 -0.895 0.341 1.00 0.30 C ATOM 316 C CYS A 24 3.590 -1.959 1.055 1.00 0.41 C ATOM 317 O CYS A 24 4.169 -2.831 0.432 1.00 0.45 O ATOM 318 CB CYS A 24 2.239 -1.400 -1.017 1.00 0.24 C ATOM 319 SG CYS A 24 0.727 -2.367 -0.788 1.00 0.45 S ATOM 0 H CYS A 24 3.866 0.409 -0.938 1.00 0.30 H new ATOM 0 HA CYS A 24 1.918 -0.669 1.015 1.00 0.30 H new ATOM 0 HB2 CYS A 24 2.045 -0.557 -1.680 1.00 0.24 H new ATOM 0 HB3 CYS A 24 3.004 -2.012 -1.495 1.00 0.24 H new ATOM 324 N ILE A 25 3.647 -1.895 2.365 1.00 0.54 N ATOM 325 CA ILE A 25 4.438 -2.900 3.145 1.00 0.68 C ATOM 326 C ILE A 25 3.485 -3.879 3.852 1.00 0.59 C ATOM 327 O ILE A 25 2.725 -3.501 4.727 1.00 0.58 O ATOM 328 CB ILE A 25 5.236 -2.081 4.167 1.00 0.86 C ATOM 329 CG1 ILE A 25 6.280 -1.229 3.438 1.00 1.07 C ATOM 330 CG2 ILE A 25 5.955 -3.023 5.139 1.00 1.06 C ATOM 331 CD1 ILE A 25 6.395 0.138 4.117 1.00 1.37 C ATOM 0 H ILE A 25 3.178 -1.187 2.929 1.00 0.54 H new ATOM 0 HA ILE A 25 5.095 -3.495 2.511 1.00 0.68 H new ATOM 0 HB ILE A 25 4.551 -1.437 4.719 1.00 0.86 H new ATOM 0 HG12 ILE A 25 7.246 -1.733 3.448 1.00 1.07 H new ATOM 0 HG13 ILE A 25 5.996 -1.104 2.393 1.00 1.07 H new ATOM 0 HG21 ILE A 25 6.520 -2.436 5.863 1.00 1.06 H new ATOM 0 HG22 ILE A 25 5.221 -3.635 5.662 1.00 1.06 H new ATOM 0 HG23 ILE A 25 6.636 -3.668 4.584 1.00 1.06 H new ATOM 0 HD11 ILE A 25 7.138 0.742 3.596 1.00 1.37 H new ATOM 0 HD12 ILE A 25 5.430 0.643 4.084 1.00 1.37 H new ATOM 0 HD13 ILE A 25 6.699 0.004 5.155 1.00 1.37 H new ATOM 343 N GLU A 26 3.522 -5.131 3.479 1.00 0.60 N ATOM 344 CA GLU A 26 2.622 -6.141 4.123 1.00 0.56 C ATOM 345 C GLU A 26 3.440 -7.180 4.902 1.00 0.71 C ATOM 346 O GLU A 26 4.663 -7.246 4.791 1.00 1.25 O ATOM 347 CB GLU A 26 1.880 -6.803 2.959 1.00 0.70 C ATOM 348 CG GLU A 26 0.444 -7.121 3.387 1.00 0.75 C ATOM 349 CD GLU A 26 -0.435 -7.312 2.151 1.00 0.57 C ATOM 350 OE1 GLU A 26 -0.308 -8.341 1.509 1.00 0.88 O ATOM 351 OE2 GLU A 26 -1.229 -6.428 1.873 1.00 0.63 O ATOM 0 H GLU A 26 4.137 -5.501 2.755 1.00 0.60 H new ATOM 0 HA GLU A 26 1.940 -5.684 4.840 1.00 0.56 H new ATOM 0 HB2 GLU A 26 1.875 -6.141 2.093 1.00 0.70 H new ATOM 0 HB3 GLU A 26 2.393 -7.717 2.659 1.00 0.70 H new ATOM 0 HG2 GLU A 26 0.428 -8.023 3.998 1.00 0.75 H new ATOM 0 HG3 GLU A 26 0.051 -6.312 4.003 1.00 0.75 H new HETATM 358 N NH2 A 27 2.789 -8.057 5.746 1.00 0.00 N TER 361 NH2 A 27