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 1 CYS N :NH3+ -164:sc= 0.796 (180deg=0) USER MOD Set 1.2: A 14 ASN : amide:sc= 0.759 K(o=1.6,f=-15!) USER MOD Single : A 2 LYS NZ :NH3+ 145:sc= 0.832 (180deg=-0.429) USER MOD Single : A 3 GLN : amide:sc= 1.05 K(o=1,f=-0.33) USER MOD Single : A 7 SER OG : rot 27:sc= 1.16 USER MOD Single : A 12 SER OG : rot -141:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= -0.758 K(o=-0.76,f=-9.2!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0924 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.879 -3.522 -3.923 1.00 0.94 N ATOM 2 CA CYS A 1 -4.958 -4.577 -3.388 1.00 0.85 C ATOM 3 C CYS A 1 -3.761 -4.745 -4.324 1.00 0.83 C ATOM 4 O CYS A 1 -3.924 -5.018 -5.496 1.00 1.01 O ATOM 5 CB CYS A 1 -5.783 -5.869 -3.347 1.00 1.03 C ATOM 6 SG CYS A 1 -5.906 -6.453 -1.639 1.00 0.96 S ATOM 0 H1 CYS A 1 -6.532 -3.219 -3.173 1.00 0.94 H new ATOM 0 H2 CYS A 1 -5.321 -2.706 -4.247 1.00 0.94 H new ATOM 0 H3 CYS A 1 -6.423 -3.908 -4.721 1.00 0.94 H new ATOM 0 HA CYS A 1 -4.572 -4.317 -2.402 1.00 0.85 H new ATOM 0 HB2 CYS A 1 -6.778 -5.690 -3.754 1.00 1.03 H new ATOM 0 HB3 CYS A 1 -5.316 -6.631 -3.970 1.00 1.03 H new ATOM 13 N LYS A 2 -2.566 -4.581 -3.822 1.00 0.69 N ATOM 14 CA LYS A 2 -1.363 -4.732 -4.695 1.00 0.79 C ATOM 15 C LYS A 2 -0.309 -5.609 -4.011 1.00 0.83 C ATOM 16 O LYS A 2 -0.474 -6.018 -2.876 1.00 0.92 O ATOM 17 CB LYS A 2 -0.843 -3.306 -4.899 1.00 0.75 C ATOM 18 CG LYS A 2 -0.894 -2.960 -6.386 1.00 1.07 C ATOM 19 CD LYS A 2 -1.547 -1.586 -6.590 1.00 1.00 C ATOM 20 CE LYS A 2 -0.657 -0.707 -7.483 1.00 1.48 C ATOM 21 NZ LYS A 2 -0.427 -1.495 -8.734 1.00 1.93 N ATOM 0 H LYS A 2 -2.370 -4.350 -2.848 1.00 0.69 H new ATOM 0 HA LYS A 2 -1.598 -5.217 -5.642 1.00 0.79 H new ATOM 0 HB2 LYS A 2 -1.447 -2.601 -4.328 1.00 0.75 H new ATOM 0 HB3 LYS A 2 0.179 -3.222 -4.529 1.00 0.75 H new ATOM 0 HG2 LYS A 2 0.114 -2.956 -6.800 1.00 1.07 H new ATOM 0 HG3 LYS A 2 -1.457 -3.722 -6.925 1.00 1.07 H new ATOM 0 HD2 LYS A 2 -2.529 -1.706 -7.047 1.00 1.00 H new ATOM 0 HD3 LYS A 2 -1.701 -1.101 -5.626 1.00 1.00 H new ATOM 0 HE2 LYS A 2 -1.143 0.244 -7.704 1.00 1.48 H new ATOM 0 HE3 LYS A 2 0.286 -0.476 -6.988 1.00 1.48 H new ATOM 0 HZ1 LYS A 2 -0.384 -0.849 -9.548 1.00 1.93 H new ATOM 0 HZ2 LYS A 2 0.470 -2.015 -8.657 1.00 1.93 H new ATOM 0 HZ3 LYS A 2 -1.207 -2.169 -8.868 1.00 1.93 H new ATOM 35 N GLN A 3 0.769 -5.908 -4.687 1.00 0.83 N ATOM 36 CA GLN A 3 1.822 -6.767 -4.063 1.00 0.88 C ATOM 37 C GLN A 3 2.721 -5.933 -3.138 1.00 0.84 C ATOM 38 O GLN A 3 2.930 -4.750 -3.348 1.00 0.72 O ATOM 39 CB GLN A 3 2.625 -7.341 -5.234 1.00 0.93 C ATOM 40 CG GLN A 3 3.678 -8.326 -4.705 1.00 0.83 C ATOM 41 CD GLN A 3 5.008 -8.099 -5.426 1.00 1.13 C ATOM 42 OE1 GLN A 3 5.193 -8.548 -6.535 1.00 1.27 O ATOM 43 NE2 GLN A 3 5.950 -7.416 -4.843 1.00 1.60 N ATOM 0 H GLN A 3 0.967 -5.598 -5.638 1.00 0.83 H new ATOM 0 HA GLN A 3 1.391 -7.556 -3.447 1.00 0.88 H new ATOM 0 HB2 GLN A 3 1.958 -7.847 -5.932 1.00 0.93 H new ATOM 0 HB3 GLN A 3 3.111 -6.535 -5.784 1.00 0.93 H new ATOM 0 HG2 GLN A 3 3.808 -8.191 -3.631 1.00 0.83 H new ATOM 0 HG3 GLN A 3 3.341 -9.351 -4.859 1.00 0.83 H new ATOM 0 HE21 GLN A 3 5.800 -7.035 -3.909 1.00 1.60 H new ATOM 0 HE22 GLN A 3 6.838 -7.262 -5.320 1.00 1.60 H new ATOM 52 N ALA A 4 3.253 -6.548 -2.115 1.00 0.99 N ATOM 53 CA ALA A 4 4.144 -5.810 -1.167 1.00 1.02 C ATOM 54 C ALA A 4 5.370 -5.264 -1.911 1.00 0.93 C ATOM 55 O ALA A 4 6.022 -5.973 -2.657 1.00 1.03 O ATOM 56 CB ALA A 4 4.555 -6.855 -0.129 1.00 1.26 C ATOM 0 H ALA A 4 3.109 -7.533 -1.893 1.00 0.99 H new ATOM 0 HA ALA A 4 3.651 -4.953 -0.708 1.00 1.02 H new ATOM 0 HB1 ALA A 4 5.213 -6.396 0.609 1.00 1.26 H new ATOM 0 HB2 ALA A 4 3.666 -7.242 0.369 1.00 1.26 H new ATOM 0 HB3 ALA A 4 5.079 -7.673 -0.624 1.00 1.26 H new ATOM 62 N GLY A 5 5.682 -4.006 -1.715 1.00 0.81 N ATOM 63 CA GLY A 5 6.863 -3.398 -2.410 1.00 0.83 C ATOM 64 C GLY A 5 6.548 -3.116 -3.890 1.00 0.66 C ATOM 65 O GLY A 5 7.403 -2.672 -4.629 1.00 0.76 O ATOM 0 H GLY A 5 5.169 -3.372 -1.103 1.00 0.81 H new ATOM 0 HA2 GLY A 5 7.145 -2.471 -1.912 1.00 0.83 H new ATOM 0 HA3 GLY A 5 7.718 -4.071 -2.338 1.00 0.83 H new ATOM 69 N GLU A 6 5.339 -3.369 -4.332 1.00 0.48 N ATOM 70 CA GLU A 6 4.989 -3.119 -5.757 1.00 0.36 C ATOM 71 C GLU A 6 4.620 -1.646 -5.981 1.00 0.35 C ATOM 72 O GLU A 6 5.315 -0.919 -6.667 1.00 0.49 O ATOM 73 CB GLU A 6 3.796 -4.041 -6.031 1.00 0.39 C ATOM 74 CG GLU A 6 3.455 -4.031 -7.526 1.00 0.64 C ATOM 75 CD GLU A 6 1.937 -3.994 -7.709 1.00 0.73 C ATOM 76 OE1 GLU A 6 1.271 -4.880 -7.191 1.00 0.74 O ATOM 77 OE2 GLU A 6 1.461 -3.073 -8.362 1.00 0.97 O ATOM 0 H GLU A 6 4.580 -3.739 -3.761 1.00 0.48 H new ATOM 0 HA GLU A 6 5.822 -3.321 -6.430 1.00 0.36 H new ATOM 0 HB2 GLU A 6 4.030 -5.056 -5.710 1.00 0.39 H new ATOM 0 HB3 GLU A 6 2.933 -3.714 -5.451 1.00 0.39 H new ATOM 0 HG2 GLU A 6 3.910 -3.165 -8.007 1.00 0.64 H new ATOM 0 HG3 GLU A 6 3.868 -4.917 -8.009 1.00 0.64 H new ATOM 84 N SER A 7 3.527 -1.200 -5.412 1.00 0.28 N ATOM 85 CA SER A 7 3.104 0.228 -5.594 1.00 0.33 C ATOM 86 C SER A 7 1.919 0.564 -4.680 1.00 0.28 C ATOM 87 O SER A 7 1.070 -0.268 -4.420 1.00 0.31 O ATOM 88 CB SER A 7 2.682 0.333 -7.060 1.00 0.40 C ATOM 89 OG SER A 7 3.809 0.700 -7.852 1.00 0.50 O ATOM 0 H SER A 7 2.907 -1.762 -4.828 1.00 0.28 H new ATOM 0 HA SER A 7 3.906 0.922 -5.342 1.00 0.33 H new ATOM 0 HB2 SER A 7 2.278 -0.619 -7.403 1.00 0.40 H new ATOM 0 HB3 SER A 7 1.890 1.074 -7.170 1.00 0.40 H new ATOM 0 HG SER A 7 4.631 0.396 -7.413 1.00 0.50 H new ATOM 95 N CYS A 8 1.852 1.779 -4.194 1.00 0.34 N ATOM 96 CA CYS A 8 0.717 2.173 -3.297 1.00 0.32 C ATOM 97 C CYS A 8 0.720 3.682 -3.041 1.00 0.39 C ATOM 98 O CYS A 8 1.747 4.328 -3.106 1.00 0.50 O ATOM 99 CB CYS A 8 0.962 1.425 -1.989 1.00 0.33 C ATOM 100 SG CYS A 8 -0.317 1.871 -0.790 1.00 0.31 S ATOM 0 H CYS A 8 2.533 2.516 -4.378 1.00 0.34 H new ATOM 0 HA CYS A 8 -0.247 1.929 -3.743 1.00 0.32 H new ATOM 0 HB2 CYS A 8 0.951 0.349 -2.165 1.00 0.33 H new ATOM 0 HB3 CYS A 8 1.947 1.673 -1.595 1.00 0.33 H new ATOM 105 N ASP A 9 -0.423 4.238 -2.738 1.00 0.44 N ATOM 106 CA ASP A 9 -0.501 5.702 -2.463 1.00 0.53 C ATOM 107 C ASP A 9 -0.643 5.944 -0.949 1.00 0.55 C ATOM 108 O ASP A 9 -0.576 5.027 -0.151 1.00 0.57 O ATOM 109 CB ASP A 9 -1.757 6.183 -3.206 1.00 0.59 C ATOM 110 CG ASP A 9 -1.866 5.502 -4.573 1.00 0.61 C ATOM 111 OD1 ASP A 9 -1.176 5.927 -5.482 1.00 0.69 O ATOM 112 OD2 ASP A 9 -2.646 4.565 -4.684 1.00 0.67 O ATOM 0 H ASP A 9 -1.310 3.739 -2.669 1.00 0.44 H new ATOM 0 HA ASP A 9 0.392 6.234 -2.791 1.00 0.53 H new ATOM 0 HB2 ASP A 9 -2.644 5.963 -2.612 1.00 0.59 H new ATOM 0 HB3 ASP A 9 -1.719 7.265 -3.334 1.00 0.59 H new ATOM 117 N ILE A 10 -0.855 7.174 -0.553 1.00 0.62 N ATOM 118 CA ILE A 10 -1.020 7.482 0.906 1.00 0.66 C ATOM 119 C ILE A 10 -2.503 7.337 1.271 1.00 0.65 C ATOM 120 O ILE A 10 -2.894 6.444 1.998 1.00 0.62 O ATOM 121 CB ILE A 10 -0.552 8.936 1.082 1.00 0.77 C ATOM 122 CG1 ILE A 10 0.760 9.167 0.321 1.00 0.80 C ATOM 123 CG2 ILE A 10 -0.326 9.220 2.566 1.00 0.84 C ATOM 124 CD1 ILE A 10 0.483 9.990 -0.942 1.00 0.89 C ATOM 0 H ILE A 10 -0.921 7.980 -1.175 1.00 0.62 H new ATOM 0 HA ILE A 10 -0.448 6.813 1.549 1.00 0.66 H new ATOM 0 HB ILE A 10 -1.318 9.604 0.687 1.00 0.77 H new ATOM 0 HG12 ILE A 10 1.475 9.688 0.958 1.00 0.80 H new ATOM 0 HG13 ILE A 10 1.210 8.211 0.053 1.00 0.80 H new ATOM 0 HG21 ILE A 10 0.006 10.250 2.693 1.00 0.84 H new ATOM 0 HG22 ILE A 10 -1.258 9.069 3.111 1.00 0.84 H new ATOM 0 HG23 ILE A 10 0.435 8.543 2.954 1.00 0.84 H new ATOM 0 HD11 ILE A 10 1.416 10.153 -1.482 1.00 0.89 H new ATOM 0 HD12 ILE A 10 -0.216 9.451 -1.581 1.00 0.89 H new ATOM 0 HD13 ILE A 10 0.052 10.952 -0.663 1.00 0.89 H new ATOM 136 N PHE A 11 -3.327 8.194 0.732 1.00 0.72 N ATOM 137 CA PHE A 11 -4.803 8.111 0.987 1.00 0.75 C ATOM 138 C PHE A 11 -5.341 6.803 0.389 1.00 0.69 C ATOM 139 O PHE A 11 -6.210 6.156 0.939 1.00 0.71 O ATOM 140 CB PHE A 11 -5.419 9.330 0.268 1.00 0.87 C ATOM 141 CG PHE A 11 -4.942 9.399 -1.172 1.00 0.87 C ATOM 142 CD1 PHE A 11 -5.588 8.651 -2.161 1.00 0.87 C ATOM 143 CD2 PHE A 11 -3.838 10.193 -1.508 1.00 0.91 C ATOM 144 CE1 PHE A 11 -5.134 8.695 -3.483 1.00 0.90 C ATOM 145 CE2 PHE A 11 -3.381 10.236 -2.827 1.00 0.94 C ATOM 146 CZ PHE A 11 -4.028 9.486 -3.816 1.00 0.93 C ATOM 0 H PHE A 11 -3.042 8.958 0.119 1.00 0.72 H new ATOM 0 HA PHE A 11 -5.046 8.118 2.050 1.00 0.75 H new ATOM 0 HB2 PHE A 11 -6.507 9.263 0.294 1.00 0.87 H new ATOM 0 HB3 PHE A 11 -5.144 10.245 0.792 1.00 0.87 H new ATOM 0 HD1 PHE A 11 -6.439 8.038 -1.904 1.00 0.87 H new ATOM 0 HD2 PHE A 11 -3.339 10.773 -0.746 1.00 0.91 H new ATOM 0 HE1 PHE A 11 -5.636 8.119 -4.246 1.00 0.90 H new ATOM 0 HE2 PHE A 11 -2.529 10.848 -3.084 1.00 0.94 H new ATOM 0 HZ PHE A 11 -3.674 9.518 -4.836 1.00 0.93 H new ATOM 156 N SER A 12 -4.804 6.420 -0.739 1.00 0.64 N ATOM 157 CA SER A 12 -5.235 5.160 -1.416 1.00 0.62 C ATOM 158 C SER A 12 -4.309 4.006 -0.995 1.00 0.51 C ATOM 159 O SER A 12 -3.257 3.787 -1.569 1.00 0.54 O ATOM 160 CB SER A 12 -5.112 5.467 -2.916 1.00 0.68 C ATOM 161 OG SER A 12 -4.932 4.255 -3.642 1.00 0.68 O ATOM 0 H SER A 12 -4.072 6.935 -1.228 1.00 0.64 H new ATOM 0 HA SER A 12 -6.248 4.854 -1.155 1.00 0.62 H new ATOM 0 HB2 SER A 12 -6.007 5.982 -3.266 1.00 0.68 H new ATOM 0 HB3 SER A 12 -4.270 6.136 -3.092 1.00 0.68 H new ATOM 0 HG SER A 12 -4.281 4.398 -4.361 1.00 0.68 H new ATOM 167 N GLN A 13 -4.692 3.271 0.020 1.00 0.47 N ATOM 168 CA GLN A 13 -3.836 2.133 0.496 1.00 0.38 C ATOM 169 C GLN A 13 -4.163 0.862 -0.305 1.00 0.36 C ATOM 170 O GLN A 13 -5.317 0.533 -0.510 1.00 0.46 O ATOM 171 CB GLN A 13 -4.191 1.945 1.982 1.00 0.45 C ATOM 172 CG GLN A 13 -4.142 3.296 2.719 1.00 0.49 C ATOM 173 CD GLN A 13 -2.840 3.419 3.517 1.00 0.45 C ATOM 174 OE1 GLN A 13 -2.426 2.494 4.186 1.00 0.45 O ATOM 175 NE2 GLN A 13 -2.170 4.531 3.472 1.00 0.54 N ATOM 0 H GLN A 13 -5.558 3.407 0.541 1.00 0.47 H new ATOM 0 HA GLN A 13 -2.773 2.333 0.362 1.00 0.38 H new ATOM 0 HB2 GLN A 13 -5.186 1.510 2.073 1.00 0.45 H new ATOM 0 HB3 GLN A 13 -3.494 1.246 2.444 1.00 0.45 H new ATOM 0 HG2 GLN A 13 -4.215 4.113 2.001 1.00 0.49 H new ATOM 0 HG3 GLN A 13 -4.997 3.384 3.389 1.00 0.49 H new ATOM 0 HE21 GLN A 13 -2.513 5.311 2.912 1.00 0.54 H new ATOM 0 HE22 GLN A 13 -1.301 4.624 3.997 1.00 0.54 H new ATOM 184 N ASN A 14 -3.163 0.146 -0.773 1.00 0.32 N ATOM 185 CA ASN A 14 -3.437 -1.091 -1.570 1.00 0.36 C ATOM 186 C ASN A 14 -2.880 -2.355 -0.881 1.00 0.34 C ATOM 187 O ASN A 14 -2.837 -3.418 -1.475 1.00 0.43 O ATOM 188 CB ASN A 14 -2.743 -0.845 -2.916 1.00 0.44 C ATOM 189 CG ASN A 14 -3.804 -0.614 -3.994 1.00 0.58 C ATOM 190 OD1 ASN A 14 -4.460 -1.544 -4.423 1.00 0.74 O ATOM 191 ND2 ASN A 14 -4.008 0.588 -4.446 1.00 0.67 N ATOM 0 H ASN A 14 -2.176 0.365 -0.637 1.00 0.32 H new ATOM 0 HA ASN A 14 -4.506 -1.271 -1.679 1.00 0.36 H new ATOM 0 HB2 ASN A 14 -2.084 0.020 -2.846 1.00 0.44 H new ATOM 0 HB3 ASN A 14 -2.120 -1.700 -3.179 1.00 0.44 H new ATOM 0 HD21 ASN A 14 -4.718 0.751 -5.160 1.00 0.67 H new ATOM 0 HD22 ASN A 14 -3.458 1.368 -4.086 1.00 0.67 H new ATOM 198 N CYS A 15 -2.480 -2.262 0.366 1.00 0.31 N ATOM 199 CA CYS A 15 -1.956 -3.483 1.076 1.00 0.31 C ATOM 200 C CYS A 15 -3.135 -4.380 1.482 1.00 0.35 C ATOM 201 O CYS A 15 -3.860 -4.063 2.407 1.00 0.40 O ATOM 202 CB CYS A 15 -1.222 -2.988 2.330 1.00 0.37 C ATOM 203 SG CYS A 15 0.532 -2.720 1.964 1.00 0.73 S ATOM 0 H CYS A 15 -2.491 -1.406 0.921 1.00 0.31 H new ATOM 0 HA CYS A 15 -1.287 -4.059 0.436 1.00 0.31 H new ATOM 0 HB2 CYS A 15 -1.673 -2.060 2.682 1.00 0.37 H new ATOM 0 HB3 CYS A 15 -1.326 -3.718 3.133 1.00 0.37 H new ATOM 208 N CYS A 16 -3.328 -5.496 0.803 1.00 0.44 N ATOM 209 CA CYS A 16 -4.467 -6.426 1.132 1.00 0.53 C ATOM 210 C CYS A 16 -4.596 -6.634 2.641 1.00 0.49 C ATOM 211 O CYS A 16 -5.678 -6.825 3.158 1.00 0.59 O ATOM 212 CB CYS A 16 -4.121 -7.746 0.439 1.00 0.63 C ATOM 213 SG CYS A 16 -4.219 -7.529 -1.358 1.00 0.82 S ATOM 0 H CYS A 16 -2.739 -5.804 0.029 1.00 0.44 H new ATOM 0 HA CYS A 16 -5.421 -6.021 0.796 1.00 0.53 H new ATOM 0 HB2 CYS A 16 -3.119 -8.066 0.723 1.00 0.63 H new ATOM 0 HB3 CYS A 16 -4.809 -8.529 0.760 1.00 0.63 H new ATOM 218 N VAL A 17 -3.503 -6.586 3.343 1.00 0.43 N ATOM 219 CA VAL A 17 -3.548 -6.763 4.828 1.00 0.47 C ATOM 220 C VAL A 17 -2.318 -6.102 5.473 1.00 0.45 C ATOM 221 O VAL A 17 -1.624 -6.690 6.283 1.00 0.53 O ATOM 222 CB VAL A 17 -3.575 -8.287 5.049 1.00 0.54 C ATOM 223 CG1 VAL A 17 -2.260 -8.924 4.592 1.00 0.58 C ATOM 224 CG2 VAL A 17 -3.793 -8.588 6.533 1.00 0.61 C ATOM 0 H VAL A 17 -2.572 -6.431 2.955 1.00 0.43 H new ATOM 0 HA VAL A 17 -4.416 -6.291 5.287 1.00 0.47 H new ATOM 0 HB VAL A 17 -4.392 -8.706 4.461 1.00 0.54 H new ATOM 0 HG11 VAL A 17 -2.301 -10.001 4.757 1.00 0.58 H new ATOM 0 HG12 VAL A 17 -2.109 -8.725 3.531 1.00 0.58 H new ATOM 0 HG13 VAL A 17 -1.433 -8.500 5.162 1.00 0.58 H new ATOM 0 HG21 VAL A 17 -3.812 -9.667 6.686 1.00 0.61 H new ATOM 0 HG22 VAL A 17 -2.981 -8.153 7.116 1.00 0.61 H new ATOM 0 HG23 VAL A 17 -4.742 -8.159 6.856 1.00 0.61 H new ATOM 234 N GLY A 18 -2.041 -4.871 5.110 1.00 0.44 N ATOM 235 CA GLY A 18 -0.848 -4.175 5.700 1.00 0.54 C ATOM 236 C GLY A 18 -0.999 -2.650 5.616 1.00 0.55 C ATOM 237 O GLY A 18 -1.872 -2.132 4.944 1.00 0.60 O ATOM 0 H GLY A 18 -2.580 -4.323 4.440 1.00 0.44 H new ATOM 0 HA2 GLY A 18 -0.727 -4.474 6.741 1.00 0.54 H new ATOM 0 HA3 GLY A 18 0.054 -4.484 5.172 1.00 0.54 H new ATOM 241 N THR A 19 -0.140 -1.932 6.296 1.00 0.62 N ATOM 242 CA THR A 19 -0.198 -0.433 6.274 1.00 0.68 C ATOM 243 C THR A 19 0.421 0.098 4.975 1.00 0.52 C ATOM 244 O THR A 19 1.289 -0.525 4.394 1.00 0.55 O ATOM 245 CB THR A 19 0.627 0.030 7.486 1.00 0.94 C ATOM 246 OG1 THR A 19 0.828 -1.053 8.386 1.00 1.19 O ATOM 247 CG2 THR A 19 -0.118 1.150 8.208 1.00 1.59 C ATOM 0 H THR A 19 0.607 -2.322 6.871 1.00 0.62 H new ATOM 0 HA THR A 19 -1.223 -0.065 6.320 1.00 0.68 H new ATOM 0 HB THR A 19 1.595 0.390 7.138 1.00 0.94 H new ATOM 0 HG1 THR A 19 1.356 -0.747 9.153 1.00 1.19 H new ATOM 0 HG21 THR A 19 0.465 1.480 9.068 1.00 1.59 H new ATOM 0 HG22 THR A 19 -0.265 1.988 7.526 1.00 1.59 H new ATOM 0 HG23 THR A 19 -1.087 0.783 8.546 1.00 1.59 H new ATOM 255 N CYS A 20 -0.029 1.233 4.496 1.00 0.47 N ATOM 256 CA CYS A 20 0.531 1.774 3.213 1.00 0.38 C ATOM 257 C CYS A 20 0.896 3.270 3.299 1.00 0.49 C ATOM 258 O CYS A 20 1.076 3.897 2.278 1.00 0.56 O ATOM 259 CB CYS A 20 -0.598 1.580 2.200 1.00 0.35 C ATOM 260 SG CYS A 20 0.014 0.646 0.779 1.00 0.44 S ATOM 0 H CYS A 20 -0.753 1.805 4.932 1.00 0.47 H new ATOM 0 HA CYS A 20 1.457 1.263 2.950 1.00 0.38 H new ATOM 0 HB2 CYS A 20 -1.430 1.051 2.665 1.00 0.35 H new ATOM 0 HB3 CYS A 20 -0.978 2.548 1.875 1.00 0.35 H new ATOM 265 N ALA A 21 1.002 3.836 4.493 1.00 0.54 N ATOM 266 CA ALA A 21 1.347 5.306 4.655 1.00 0.66 C ATOM 267 C ALA A 21 2.018 5.883 3.394 1.00 0.70 C ATOM 268 O ALA A 21 1.479 6.752 2.737 1.00 0.79 O ATOM 269 CB ALA A 21 2.306 5.354 5.849 1.00 0.71 C ATOM 0 H ALA A 21 0.863 3.338 5.372 1.00 0.54 H new ATOM 0 HA ALA A 21 0.452 5.909 4.811 1.00 0.66 H new ATOM 0 HB1 ALA A 21 2.605 6.386 6.034 1.00 0.71 H new ATOM 0 HB2 ALA A 21 1.807 4.957 6.733 1.00 0.71 H new ATOM 0 HB3 ALA A 21 3.189 4.754 5.631 1.00 0.71 H new ATOM 275 N PHE A 22 3.177 5.386 3.048 1.00 0.68 N ATOM 276 CA PHE A 22 3.881 5.867 1.818 1.00 0.74 C ATOM 277 C PHE A 22 4.451 4.671 1.025 1.00 0.67 C ATOM 278 O PHE A 22 5.229 4.839 0.107 1.00 0.77 O ATOM 279 CB PHE A 22 5.011 6.761 2.334 1.00 0.88 C ATOM 280 CG PHE A 22 4.773 8.185 1.865 1.00 1.03 C ATOM 281 CD1 PHE A 22 5.110 8.561 0.557 1.00 1.24 C ATOM 282 CD2 PHE A 22 4.213 9.129 2.736 1.00 1.29 C ATOM 283 CE1 PHE A 22 4.889 9.873 0.125 1.00 1.56 C ATOM 284 CE2 PHE A 22 3.992 10.441 2.302 1.00 1.60 C ATOM 285 CZ PHE A 22 4.331 10.812 0.997 1.00 1.69 C ATOM 0 H PHE A 22 3.671 4.661 3.568 1.00 0.68 H new ATOM 0 HA PHE A 22 3.214 6.403 1.142 1.00 0.74 H new ATOM 0 HB2 PHE A 22 5.051 6.726 3.423 1.00 0.88 H new ATOM 0 HB3 PHE A 22 5.972 6.401 1.968 1.00 0.88 H new ATOM 0 HD1 PHE A 22 5.541 7.836 -0.118 1.00 1.24 H new ATOM 0 HD2 PHE A 22 3.951 8.844 3.744 1.00 1.29 H new ATOM 0 HE1 PHE A 22 5.150 10.161 -0.883 1.00 1.56 H new ATOM 0 HE2 PHE A 22 3.560 11.167 2.975 1.00 1.60 H new ATOM 0 HZ PHE A 22 4.162 11.825 0.663 1.00 1.69 H new ATOM 295 N ILE A 23 4.060 3.465 1.383 1.00 0.55 N ATOM 296 CA ILE A 23 4.564 2.235 0.676 1.00 0.49 C ATOM 297 C ILE A 23 3.736 1.025 1.129 1.00 0.36 C ATOM 298 O ILE A 23 3.354 0.935 2.280 1.00 0.42 O ATOM 299 CB ILE A 23 6.047 2.033 1.085 1.00 0.63 C ATOM 300 CG1 ILE A 23 6.501 3.067 2.129 1.00 0.82 C ATOM 301 CG2 ILE A 23 6.933 2.162 -0.155 1.00 0.86 C ATOM 302 CD1 ILE A 23 7.823 2.616 2.755 1.00 1.03 C ATOM 0 H ILE A 23 3.406 3.278 2.143 1.00 0.55 H new ATOM 0 HA ILE A 23 4.478 2.342 -0.405 1.00 0.49 H new ATOM 0 HB ILE A 23 6.138 1.041 1.527 1.00 0.63 H new ATOM 0 HG12 ILE A 23 6.623 4.043 1.660 1.00 0.82 H new ATOM 0 HG13 ILE A 23 5.740 3.178 2.901 1.00 0.82 H new ATOM 0 HG21 ILE A 23 7.976 2.021 0.127 1.00 0.86 H new ATOM 0 HG22 ILE A 23 6.649 1.405 -0.886 1.00 0.86 H new ATOM 0 HG23 ILE A 23 6.806 3.153 -0.591 1.00 0.86 H new ATOM 0 HD11 ILE A 23 8.144 3.349 3.495 1.00 1.03 H new ATOM 0 HD12 ILE A 23 7.685 1.649 3.239 1.00 1.03 H new ATOM 0 HD13 ILE A 23 8.582 2.528 1.978 1.00 1.03 H new ATOM 314 N CYS A 24 3.458 0.087 0.253 1.00 0.30 N ATOM 315 CA CYS A 24 2.652 -1.102 0.685 1.00 0.29 C ATOM 316 C CYS A 24 3.569 -2.270 1.062 1.00 0.39 C ATOM 317 O CYS A 24 4.260 -2.832 0.229 1.00 0.63 O ATOM 318 CB CYS A 24 1.758 -1.474 -0.504 1.00 0.27 C ATOM 319 SG CYS A 24 0.695 -2.866 -0.045 1.00 0.56 S ATOM 0 H CYS A 24 3.748 0.091 -0.725 1.00 0.30 H new ATOM 0 HA CYS A 24 2.055 -0.873 1.568 1.00 0.29 H new ATOM 0 HB2 CYS A 24 1.149 -0.619 -0.797 1.00 0.27 H new ATOM 0 HB3 CYS A 24 2.371 -1.739 -1.365 1.00 0.27 H new ATOM 324 N ILE A 25 3.568 -2.637 2.319 1.00 0.37 N ATOM 325 CA ILE A 25 4.422 -3.770 2.785 1.00 0.51 C ATOM 326 C ILE A 25 3.576 -4.776 3.590 1.00 0.60 C ATOM 327 O ILE A 25 2.916 -4.424 4.552 1.00 1.00 O ATOM 328 CB ILE A 25 5.518 -3.120 3.650 1.00 0.67 C ATOM 329 CG1 ILE A 25 6.508 -4.192 4.116 1.00 0.79 C ATOM 330 CG2 ILE A 25 4.908 -2.430 4.876 1.00 0.80 C ATOM 331 CD1 ILE A 25 7.698 -4.238 3.158 1.00 1.26 C ATOM 0 H ILE A 25 3.007 -2.196 3.048 1.00 0.37 H new ATOM 0 HA ILE A 25 4.859 -4.334 1.961 1.00 0.51 H new ATOM 0 HB ILE A 25 6.033 -2.372 3.047 1.00 0.67 H new ATOM 0 HG12 ILE A 25 6.850 -3.971 5.127 1.00 0.79 H new ATOM 0 HG13 ILE A 25 6.017 -5.165 4.150 1.00 0.79 H new ATOM 0 HG21 ILE A 25 5.701 -1.978 5.472 1.00 0.80 H new ATOM 0 HG22 ILE A 25 4.214 -1.656 4.550 1.00 0.80 H new ATOM 0 HG23 ILE A 25 4.375 -3.165 5.479 1.00 0.80 H new ATOM 0 HD11 ILE A 25 8.403 -5.001 3.489 1.00 1.26 H new ATOM 0 HD12 ILE A 25 7.348 -4.479 2.154 1.00 1.26 H new ATOM 0 HD13 ILE A 25 8.193 -3.267 3.146 1.00 1.26 H new ATOM 343 N GLU A 26 3.582 -6.023 3.191 1.00 0.58 N ATOM 344 CA GLU A 26 2.778 -7.054 3.916 1.00 0.70 C ATOM 345 C GLU A 26 3.703 -8.083 4.578 1.00 0.97 C ATOM 346 O GLU A 26 4.819 -8.323 4.123 1.00 1.35 O ATOM 347 CB GLU A 26 1.920 -7.716 2.833 1.00 0.80 C ATOM 348 CG GLU A 26 0.470 -7.824 3.319 1.00 1.08 C ATOM 349 CD GLU A 26 -0.471 -7.167 2.305 1.00 0.59 C ATOM 350 OE1 GLU A 26 -0.678 -7.744 1.251 1.00 1.23 O ATOM 351 OE2 GLU A 26 -0.985 -6.105 2.610 1.00 1.04 O ATOM 0 H GLU A 26 4.111 -6.373 2.392 1.00 0.58 H new ATOM 0 HA GLU A 26 2.171 -6.622 4.711 1.00 0.70 H new ATOM 0 HB2 GLU A 26 1.963 -7.132 1.913 1.00 0.80 H new ATOM 0 HB3 GLU A 26 2.311 -8.707 2.600 1.00 0.80 H new ATOM 0 HG2 GLU A 26 0.200 -8.871 3.453 1.00 1.08 H new ATOM 0 HG3 GLU A 26 0.366 -7.341 4.291 1.00 1.08 H new HETATM 358 N NH2 A 27 3.273 -8.754 5.704 1.00 0.00 N TER 361 NH2 A 27