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+ 178:sc= 0.834 (180deg=0) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.106 K(o=0.73,f=-16!) USER MOD Single : A 2 LYS NZ :NH3+ 137:sc= 1.44 (180deg=-0.0862!) USER MOD Single : A 3 GLN : amide:sc= 0.695 K(o=0.69,f=-8.8!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -135:sc= 1.17 USER MOD Single : A 13 GLN : amide:sc= -0.797 K(o=-0.8,f=-7.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0699 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.430 -3.620 -4.558 1.00 0.56 N ATOM 2 CA CYS A 1 -4.363 -4.132 -3.639 1.00 0.43 C ATOM 3 C CYS A 1 -3.026 -4.232 -4.381 1.00 0.38 C ATOM 4 O CYS A 1 -2.984 -4.314 -5.600 1.00 0.44 O ATOM 5 CB CYS A 1 -4.828 -5.516 -3.170 1.00 0.55 C ATOM 6 SG CYS A 1 -5.588 -5.355 -1.534 1.00 0.52 S ATOM 0 H1 CYS A 1 -6.338 -3.589 -4.052 1.00 0.56 H new ATOM 0 H2 CYS A 1 -5.181 -2.663 -4.881 1.00 0.56 H new ATOM 0 H3 CYS A 1 -5.513 -4.252 -5.380 1.00 0.56 H new ATOM 0 HA CYS A 1 -4.210 -3.463 -2.792 1.00 0.43 H new ATOM 0 HB2 CYS A 1 -5.543 -5.934 -3.879 1.00 0.55 H new ATOM 0 HB3 CYS A 1 -3.983 -6.203 -3.127 1.00 0.55 H new ATOM 13 N LYS A 2 -1.938 -4.213 -3.656 1.00 0.31 N ATOM 14 CA LYS A 2 -0.593 -4.294 -4.305 1.00 0.29 C ATOM 15 C LYS A 2 0.377 -5.085 -3.419 1.00 0.25 C ATOM 16 O LYS A 2 0.418 -4.902 -2.219 1.00 0.33 O ATOM 17 CB LYS A 2 -0.136 -2.836 -4.433 1.00 0.34 C ATOM 18 CG LYS A 2 -0.094 -2.426 -5.909 1.00 0.44 C ATOM 19 CD LYS A 2 -1.458 -1.868 -6.339 1.00 0.56 C ATOM 20 CE LYS A 2 -1.753 -2.267 -7.792 1.00 0.65 C ATOM 21 NZ LYS A 2 -1.922 -3.754 -7.771 1.00 0.61 N ATOM 0 H LYS A 2 -1.922 -4.145 -2.638 1.00 0.31 H new ATOM 0 HA LYS A 2 -0.625 -4.802 -5.269 1.00 0.29 H new ATOM 0 HB2 LYS A 2 -0.816 -2.184 -3.885 1.00 0.34 H new ATOM 0 HB3 LYS A 2 0.851 -2.715 -3.986 1.00 0.34 H new ATOM 0 HG2 LYS A 2 0.681 -1.675 -6.064 1.00 0.44 H new ATOM 0 HG3 LYS A 2 0.167 -3.286 -6.526 1.00 0.44 H new ATOM 0 HD2 LYS A 2 -2.240 -2.250 -5.682 1.00 0.56 H new ATOM 0 HD3 LYS A 2 -1.463 -0.782 -6.243 1.00 0.56 H new ATOM 0 HE2 LYS A 2 -2.653 -1.775 -8.159 1.00 0.65 H new ATOM 0 HE3 LYS A 2 -0.937 -1.974 -8.453 1.00 0.65 H new ATOM 0 HZ1 LYS A 2 -2.736 -4.019 -8.361 1.00 0.61 H new ATOM 0 HZ2 LYS A 2 -1.063 -4.206 -8.144 1.00 0.61 H new ATOM 0 HZ3 LYS A 2 -2.084 -4.071 -6.794 1.00 0.61 H new ATOM 35 N GLN A 3 1.159 -5.959 -4.002 1.00 0.28 N ATOM 36 CA GLN A 3 2.133 -6.759 -3.195 1.00 0.32 C ATOM 37 C GLN A 3 3.202 -5.842 -2.576 1.00 0.28 C ATOM 38 O GLN A 3 3.282 -4.663 -2.884 1.00 0.33 O ATOM 39 CB GLN A 3 2.769 -7.744 -4.186 1.00 0.44 C ATOM 40 CG GLN A 3 2.515 -9.183 -3.718 1.00 0.80 C ATOM 41 CD GLN A 3 3.663 -9.655 -2.821 1.00 1.46 C ATOM 42 OE1 GLN A 3 4.115 -8.932 -1.957 1.00 2.11 O ATOM 43 NE2 GLN A 3 4.156 -10.846 -2.986 1.00 2.12 N ATOM 0 H GLN A 3 1.165 -6.154 -5.003 1.00 0.28 H new ATOM 0 HA GLN A 3 1.648 -7.276 -2.367 1.00 0.32 H new ATOM 0 HB2 GLN A 3 2.350 -7.595 -5.181 1.00 0.44 H new ATOM 0 HB3 GLN A 3 3.841 -7.559 -4.261 1.00 0.44 H new ATOM 0 HG2 GLN A 3 1.572 -9.235 -3.173 1.00 0.80 H new ATOM 0 HG3 GLN A 3 2.422 -9.843 -4.580 1.00 0.80 H new ATOM 0 HE21 GLN A 3 3.780 -11.458 -3.710 1.00 2.12 H new ATOM 0 HE22 GLN A 3 4.919 -11.169 -2.391 1.00 2.12 H new ATOM 52 N ALA A 4 4.026 -6.373 -1.710 1.00 0.28 N ATOM 53 CA ALA A 4 5.086 -5.534 -1.069 1.00 0.29 C ATOM 54 C ALA A 4 6.072 -5.011 -2.125 1.00 0.31 C ATOM 55 O ALA A 4 6.845 -5.756 -2.700 1.00 0.40 O ATOM 56 CB ALA A 4 5.784 -6.467 -0.074 1.00 0.36 C ATOM 0 H ALA A 4 4.012 -7.350 -1.418 1.00 0.28 H new ATOM 0 HA ALA A 4 4.674 -4.654 -0.574 1.00 0.29 H new ATOM 0 HB1 ALA A 4 6.578 -5.924 0.439 1.00 0.36 H new ATOM 0 HB2 ALA A 4 5.060 -6.827 0.657 1.00 0.36 H new ATOM 0 HB3 ALA A 4 6.212 -7.315 -0.609 1.00 0.36 H new ATOM 62 N GLY A 5 6.040 -3.727 -2.384 1.00 0.31 N ATOM 63 CA GLY A 5 6.961 -3.133 -3.406 1.00 0.36 C ATOM 64 C GLY A 5 6.251 -2.989 -4.761 1.00 0.35 C ATOM 65 O GLY A 5 6.823 -2.476 -5.704 1.00 0.47 O ATOM 0 H GLY A 5 5.414 -3.061 -1.931 1.00 0.31 H new ATOM 0 HA2 GLY A 5 7.308 -2.157 -3.066 1.00 0.36 H new ATOM 0 HA3 GLY A 5 7.843 -3.764 -3.518 1.00 0.36 H new ATOM 69 N GLU A 6 5.019 -3.427 -4.874 1.00 0.29 N ATOM 70 CA GLU A 6 4.298 -3.301 -6.173 1.00 0.31 C ATOM 71 C GLU A 6 3.931 -1.833 -6.423 1.00 0.31 C ATOM 72 O GLU A 6 4.390 -1.217 -7.365 1.00 0.40 O ATOM 73 CB GLU A 6 3.043 -4.171 -6.027 1.00 0.31 C ATOM 74 CG GLU A 6 2.620 -4.705 -7.403 1.00 0.46 C ATOM 75 CD GLU A 6 1.184 -5.236 -7.340 1.00 0.49 C ATOM 76 OE1 GLU A 6 0.937 -6.137 -6.558 1.00 0.53 O ATOM 77 OE2 GLU A 6 0.349 -4.724 -8.072 1.00 0.59 O ATOM 0 H GLU A 6 4.486 -3.865 -4.123 1.00 0.29 H new ATOM 0 HA GLU A 6 4.903 -3.623 -7.020 1.00 0.31 H new ATOM 0 HB2 GLU A 6 3.241 -5.001 -5.349 1.00 0.31 H new ATOM 0 HB3 GLU A 6 2.234 -3.588 -5.588 1.00 0.31 H new ATOM 0 HG2 GLU A 6 2.691 -3.912 -8.148 1.00 0.46 H new ATOM 0 HG3 GLU A 6 3.297 -5.499 -7.718 1.00 0.46 H new ATOM 84 N SER A 7 3.115 -1.271 -5.566 1.00 0.28 N ATOM 85 CA SER A 7 2.705 0.165 -5.710 1.00 0.29 C ATOM 86 C SER A 7 1.720 0.541 -4.597 1.00 0.29 C ATOM 87 O SER A 7 1.064 -0.309 -4.024 1.00 0.42 O ATOM 88 CB SER A 7 2.024 0.274 -7.077 1.00 0.35 C ATOM 89 OG SER A 7 2.250 1.575 -7.608 1.00 0.98 O ATOM 0 H SER A 7 2.709 -1.750 -4.762 1.00 0.28 H new ATOM 0 HA SER A 7 3.560 0.838 -5.636 1.00 0.29 H new ATOM 0 HB2 SER A 7 2.419 -0.483 -7.755 1.00 0.35 H new ATOM 0 HB3 SER A 7 0.954 0.088 -6.980 1.00 0.35 H new ATOM 0 HG SER A 7 1.818 1.650 -8.484 1.00 0.98 H new ATOM 95 N CYS A 8 1.611 1.806 -4.285 1.00 0.25 N ATOM 96 CA CYS A 8 0.664 2.240 -3.207 1.00 0.27 C ATOM 97 C CYS A 8 0.697 3.757 -3.034 1.00 0.29 C ATOM 98 O CYS A 8 1.737 4.378 -3.132 1.00 0.44 O ATOM 99 CB CYS A 8 1.157 1.567 -1.925 1.00 0.31 C ATOM 100 SG CYS A 8 0.148 2.125 -0.532 1.00 0.43 S ATOM 0 H CYS A 8 2.136 2.560 -4.728 1.00 0.25 H new ATOM 0 HA CYS A 8 -0.361 1.963 -3.451 1.00 0.27 H new ATOM 0 HB2 CYS A 8 1.095 0.483 -2.023 1.00 0.31 H new ATOM 0 HB3 CYS A 8 2.205 1.812 -1.751 1.00 0.31 H new ATOM 105 N ASP A 9 -0.431 4.349 -2.755 1.00 0.27 N ATOM 106 CA ASP A 9 -0.473 5.825 -2.550 1.00 0.34 C ATOM 107 C ASP A 9 -0.622 6.121 -1.052 1.00 0.30 C ATOM 108 O ASP A 9 -0.712 5.221 -0.238 1.00 0.44 O ATOM 109 CB ASP A 9 -1.709 6.305 -3.322 1.00 0.44 C ATOM 110 CG ASP A 9 -1.794 5.607 -4.682 1.00 0.60 C ATOM 111 OD1 ASP A 9 -1.056 5.994 -5.570 1.00 0.75 O ATOM 112 OD2 ASP A 9 -2.601 4.699 -4.809 1.00 0.70 O ATOM 0 H ASP A 9 -1.328 3.873 -2.660 1.00 0.27 H new ATOM 0 HA ASP A 9 0.431 6.326 -2.897 1.00 0.34 H new ATOM 0 HB2 ASP A 9 -2.610 6.099 -2.744 1.00 0.44 H new ATOM 0 HB3 ASP A 9 -1.661 7.385 -3.463 1.00 0.44 H new ATOM 117 N ILE A 10 -0.664 7.370 -0.677 1.00 0.28 N ATOM 118 CA ILE A 10 -0.824 7.701 0.774 1.00 0.29 C ATOM 119 C ILE A 10 -2.303 7.548 1.147 1.00 0.27 C ATOM 120 O ILE A 10 -2.679 6.683 1.912 1.00 0.38 O ATOM 121 CB ILE A 10 -0.361 9.157 0.941 1.00 0.36 C ATOM 122 CG1 ILE A 10 0.863 9.445 0.058 1.00 0.45 C ATOM 123 CG2 ILE A 10 0.014 9.393 2.403 1.00 0.42 C ATOM 124 CD1 ILE A 10 0.451 10.344 -1.116 1.00 0.54 C ATOM 0 H ILE A 10 -0.595 8.172 -1.304 1.00 0.28 H new ATOM 0 HA ILE A 10 -0.241 7.045 1.421 1.00 0.29 H new ATOM 0 HB ILE A 10 -1.172 9.820 0.641 1.00 0.36 H new ATOM 0 HG12 ILE A 10 1.642 9.931 0.646 1.00 0.45 H new ATOM 0 HG13 ILE A 10 1.282 8.511 -0.316 1.00 0.45 H new ATOM 0 HG21 ILE A 10 0.344 10.424 2.532 1.00 0.42 H new ATOM 0 HG22 ILE A 10 -0.854 9.208 3.036 1.00 0.42 H new ATOM 0 HG23 ILE A 10 0.820 8.716 2.686 1.00 0.42 H new ATOM 0 HD11 ILE A 10 1.320 10.547 -1.741 1.00 0.54 H new ATOM 0 HD12 ILE A 10 -0.313 9.841 -1.709 1.00 0.54 H new ATOM 0 HD13 ILE A 10 0.052 11.283 -0.733 1.00 0.54 H new ATOM 136 N PHE A 11 -3.139 8.367 0.571 1.00 0.25 N ATOM 137 CA PHE A 11 -4.614 8.274 0.830 1.00 0.32 C ATOM 138 C PHE A 11 -5.143 6.938 0.287 1.00 0.34 C ATOM 139 O PHE A 11 -6.015 6.315 0.861 1.00 0.44 O ATOM 140 CB PHE A 11 -5.245 9.455 0.061 1.00 0.33 C ATOM 141 CG PHE A 11 -4.765 9.471 -1.378 1.00 0.31 C ATOM 142 CD1 PHE A 11 -5.402 8.678 -2.337 1.00 0.37 C ATOM 143 CD2 PHE A 11 -3.665 10.259 -1.742 1.00 0.33 C ATOM 144 CE1 PHE A 11 -4.940 8.669 -3.656 1.00 0.43 C ATOM 145 CE2 PHE A 11 -3.205 10.253 -3.060 1.00 0.41 C ATOM 146 CZ PHE A 11 -3.841 9.456 -4.019 1.00 0.45 C ATOM 0 H PHE A 11 -2.865 9.107 -0.076 1.00 0.25 H new ATOM 0 HA PHE A 11 -4.853 8.319 1.893 1.00 0.32 H new ATOM 0 HB2 PHE A 11 -6.332 9.374 0.087 1.00 0.33 H new ATOM 0 HB3 PHE A 11 -4.984 10.395 0.548 1.00 0.33 H new ATOM 0 HD1 PHE A 11 -6.252 8.072 -2.058 1.00 0.37 H new ATOM 0 HD2 PHE A 11 -3.172 10.872 -1.002 1.00 0.33 H new ATOM 0 HE1 PHE A 11 -5.431 8.054 -4.396 1.00 0.43 H new ATOM 0 HE2 PHE A 11 -2.359 10.863 -3.340 1.00 0.41 H new ATOM 0 HZ PHE A 11 -3.484 9.448 -5.038 1.00 0.45 H new ATOM 156 N SER A 12 -4.606 6.508 -0.823 1.00 0.30 N ATOM 157 CA SER A 12 -5.042 5.223 -1.447 1.00 0.38 C ATOM 158 C SER A 12 -4.091 4.085 -1.032 1.00 0.33 C ATOM 159 O SER A 12 -3.048 3.869 -1.625 1.00 0.39 O ATOM 160 CB SER A 12 -4.982 5.486 -2.960 1.00 0.44 C ATOM 161 OG SER A 12 -4.774 4.261 -3.655 1.00 0.57 O ATOM 0 H SER A 12 -3.872 7.000 -1.332 1.00 0.30 H new ATOM 0 HA SER A 12 -6.040 4.915 -1.134 1.00 0.38 H new ATOM 0 HB2 SER A 12 -5.909 5.951 -3.294 1.00 0.44 H new ATOM 0 HB3 SER A 12 -4.176 6.184 -3.185 1.00 0.44 H new ATOM 0 HG SER A 12 -4.090 4.389 -4.346 1.00 0.57 H new ATOM 167 N GLN A 13 -4.451 3.356 -0.007 1.00 0.31 N ATOM 168 CA GLN A 13 -3.584 2.227 0.466 1.00 0.28 C ATOM 169 C GLN A 13 -3.994 0.933 -0.256 1.00 0.29 C ATOM 170 O GLN A 13 -5.168 0.635 -0.377 1.00 0.44 O ATOM 171 CB GLN A 13 -3.846 2.117 1.979 1.00 0.36 C ATOM 172 CG GLN A 13 -3.820 3.512 2.632 1.00 0.40 C ATOM 173 CD GLN A 13 -2.543 3.692 3.458 1.00 0.33 C ATOM 174 OE1 GLN A 13 -2.147 2.812 4.196 1.00 0.35 O ATOM 175 NE2 GLN A 13 -1.880 4.805 3.370 1.00 0.54 N ATOM 0 H GLN A 13 -5.310 3.492 0.526 1.00 0.31 H new ATOM 0 HA GLN A 13 -2.527 2.394 0.260 1.00 0.28 H new ATOM 0 HB2 GLN A 13 -4.813 1.645 2.154 1.00 0.36 H new ATOM 0 HB3 GLN A 13 -3.092 1.479 2.440 1.00 0.36 H new ATOM 0 HG2 GLN A 13 -3.874 4.282 1.862 1.00 0.40 H new ATOM 0 HG3 GLN A 13 -4.694 3.638 3.271 1.00 0.40 H new ATOM 0 HE21 GLN A 13 -2.208 5.547 2.752 1.00 0.54 H new ATOM 0 HE22 GLN A 13 -1.031 4.937 3.919 1.00 0.54 H new ATOM 184 N ASN A 14 -3.051 0.165 -0.753 1.00 0.23 N ATOM 185 CA ASN A 14 -3.426 -1.091 -1.479 1.00 0.30 C ATOM 186 C ASN A 14 -2.966 -2.354 -0.726 1.00 0.27 C ATOM 187 O ASN A 14 -2.815 -3.408 -1.317 1.00 0.37 O ATOM 188 CB ASN A 14 -2.719 -0.984 -2.834 1.00 0.36 C ATOM 189 CG ASN A 14 -3.720 -0.556 -3.908 1.00 0.46 C ATOM 190 OD1 ASN A 14 -4.320 -1.387 -4.564 1.00 0.56 O ATOM 191 ND2 ASN A 14 -3.929 0.709 -4.123 1.00 0.59 N ATOM 0 H ASN A 14 -2.050 0.351 -0.688 1.00 0.23 H new ATOM 0 HA ASN A 14 -4.508 -1.186 -1.574 1.00 0.30 H new ATOM 0 HB2 ASN A 14 -1.905 -0.261 -2.774 1.00 0.36 H new ATOM 0 HB3 ASN A 14 -2.275 -1.943 -3.099 1.00 0.36 H new ATOM 0 HD21 ASN A 14 -4.594 1.002 -4.839 1.00 0.59 H new ATOM 0 HD22 ASN A 14 -3.428 1.409 -3.575 1.00 0.59 H new ATOM 198 N CYS A 15 -2.759 -2.275 0.564 1.00 0.27 N ATOM 199 CA CYS A 15 -2.327 -3.494 1.324 1.00 0.25 C ATOM 200 C CYS A 15 -3.565 -4.280 1.782 1.00 0.31 C ATOM 201 O CYS A 15 -4.164 -3.960 2.792 1.00 0.37 O ATOM 202 CB CYS A 15 -1.552 -2.977 2.537 1.00 0.24 C ATOM 203 SG CYS A 15 -0.069 -2.089 1.997 1.00 0.29 S ATOM 0 H CYS A 15 -2.868 -1.429 1.123 1.00 0.27 H new ATOM 0 HA CYS A 15 -1.715 -4.160 0.715 1.00 0.25 H new ATOM 0 HB2 CYS A 15 -2.186 -2.316 3.128 1.00 0.24 H new ATOM 0 HB3 CYS A 15 -1.272 -3.810 3.181 1.00 0.24 H new ATOM 208 N CYS A 16 -3.947 -5.309 1.052 1.00 0.35 N ATOM 209 CA CYS A 16 -5.153 -6.130 1.439 1.00 0.42 C ATOM 210 C CYS A 16 -5.125 -6.450 2.933 1.00 0.40 C ATOM 211 O CYS A 16 -6.143 -6.444 3.597 1.00 0.51 O ATOM 212 CB CYS A 16 -5.060 -7.434 0.631 1.00 0.46 C ATOM 213 SG CYS A 16 -5.940 -7.257 -0.948 1.00 0.77 S ATOM 0 H CYS A 16 -3.475 -5.618 0.202 1.00 0.35 H new ATOM 0 HA CYS A 16 -6.077 -5.589 1.233 1.00 0.42 H new ATOM 0 HB2 CYS A 16 -4.015 -7.683 0.447 1.00 0.46 H new ATOM 0 HB3 CYS A 16 -5.488 -8.257 1.204 1.00 0.46 H new ATOM 218 N VAL A 17 -3.962 -6.724 3.458 1.00 0.34 N ATOM 219 CA VAL A 17 -3.847 -7.043 4.920 1.00 0.38 C ATOM 220 C VAL A 17 -2.579 -6.412 5.519 1.00 0.34 C ATOM 221 O VAL A 17 -1.792 -7.075 6.169 1.00 0.40 O ATOM 222 CB VAL A 17 -3.804 -8.582 5.023 1.00 0.44 C ATOM 223 CG1 VAL A 17 -5.168 -9.168 4.653 1.00 0.63 C ATOM 224 CG2 VAL A 17 -2.736 -9.160 4.083 1.00 0.53 C ATOM 0 H VAL A 17 -3.083 -6.742 2.942 1.00 0.34 H new ATOM 0 HA VAL A 17 -4.688 -6.637 5.482 1.00 0.38 H new ATOM 0 HB VAL A 17 -3.554 -8.848 6.050 1.00 0.44 H new ATOM 0 HG11 VAL A 17 -5.130 -10.255 4.728 1.00 0.63 H new ATOM 0 HG12 VAL A 17 -5.926 -8.784 5.335 1.00 0.63 H new ATOM 0 HG13 VAL A 17 -5.421 -8.884 3.632 1.00 0.63 H new ATOM 0 HG21 VAL A 17 -2.723 -10.246 4.172 1.00 0.53 H new ATOM 0 HG22 VAL A 17 -2.968 -8.883 3.055 1.00 0.53 H new ATOM 0 HG23 VAL A 17 -1.758 -8.762 4.355 1.00 0.53 H new ATOM 234 N GLY A 18 -2.385 -5.129 5.317 1.00 0.34 N ATOM 235 CA GLY A 18 -1.170 -4.456 5.889 1.00 0.33 C ATOM 236 C GLY A 18 -1.312 -2.928 5.821 1.00 0.32 C ATOM 237 O GLY A 18 -2.258 -2.407 5.261 1.00 0.36 O ATOM 0 H GLY A 18 -3.009 -4.522 4.786 1.00 0.34 H new ATOM 0 HA2 GLY A 18 -1.029 -4.767 6.924 1.00 0.33 H new ATOM 0 HA3 GLY A 18 -0.282 -4.768 5.339 1.00 0.33 H new ATOM 241 N THR A 19 -0.371 -2.209 6.381 1.00 0.32 N ATOM 242 CA THR A 19 -0.431 -0.708 6.346 1.00 0.33 C ATOM 243 C THR A 19 0.247 -0.186 5.071 1.00 0.25 C ATOM 244 O THR A 19 1.075 -0.856 4.484 1.00 0.30 O ATOM 245 CB THR A 19 0.331 -0.239 7.592 1.00 0.44 C ATOM 246 OG1 THR A 19 1.511 -1.015 7.750 1.00 0.51 O ATOM 247 CG2 THR A 19 -0.552 -0.407 8.827 1.00 0.60 C ATOM 0 H THR A 19 0.441 -2.595 6.863 1.00 0.32 H new ATOM 0 HA THR A 19 -1.456 -0.338 6.341 1.00 0.33 H new ATOM 0 HB THR A 19 0.598 0.811 7.475 1.00 0.44 H new ATOM 0 HG1 THR A 19 1.997 -0.713 8.545 1.00 0.51 H new ATOM 0 HG21 THR A 19 -0.009 -0.073 9.711 1.00 0.60 H new ATOM 0 HG22 THR A 19 -1.457 0.189 8.711 1.00 0.60 H new ATOM 0 HG23 THR A 19 -0.821 -1.457 8.942 1.00 0.60 H new ATOM 255 N CYS A 20 -0.107 0.995 4.620 1.00 0.28 N ATOM 256 CA CYS A 20 0.520 1.523 3.364 1.00 0.23 C ATOM 257 C CYS A 20 0.823 3.029 3.445 1.00 0.24 C ATOM 258 O CYS A 20 0.835 3.697 2.434 1.00 0.25 O ATOM 259 CB CYS A 20 -0.528 1.262 2.281 1.00 0.24 C ATOM 260 SG CYS A 20 0.277 0.617 0.799 1.00 0.26 S ATOM 0 H CYS A 20 -0.793 1.609 5.059 1.00 0.28 H new ATOM 0 HA CYS A 20 1.478 1.041 3.172 1.00 0.23 H new ATOM 0 HB2 CYS A 20 -1.270 0.550 2.643 1.00 0.24 H new ATOM 0 HB3 CYS A 20 -1.060 2.184 2.046 1.00 0.24 H new ATOM 265 N ALA A 21 1.069 3.560 4.632 1.00 0.30 N ATOM 266 CA ALA A 21 1.370 5.037 4.794 1.00 0.34 C ATOM 267 C ALA A 21 1.916 5.656 3.494 1.00 0.31 C ATOM 268 O ALA A 21 1.325 6.556 2.927 1.00 0.36 O ATOM 269 CB ALA A 21 2.422 5.101 5.907 1.00 0.43 C ATOM 0 H ALA A 21 1.074 3.030 5.504 1.00 0.30 H new ATOM 0 HA ALA A 21 0.470 5.604 5.034 1.00 0.34 H new ATOM 0 HB1 ALA A 21 2.697 6.140 6.088 1.00 0.43 H new ATOM 0 HB2 ALA A 21 2.012 4.669 6.820 1.00 0.43 H new ATOM 0 HB3 ALA A 21 3.306 4.539 5.605 1.00 0.43 H new ATOM 275 N PHE A 22 3.027 5.159 3.016 1.00 0.30 N ATOM 276 CA PHE A 22 3.618 5.675 1.739 1.00 0.34 C ATOM 277 C PHE A 22 4.173 4.504 0.897 1.00 0.29 C ATOM 278 O PHE A 22 4.951 4.703 -0.014 1.00 0.35 O ATOM 279 CB PHE A 22 4.752 6.607 2.184 1.00 0.42 C ATOM 280 CG PHE A 22 4.576 7.969 1.537 1.00 0.56 C ATOM 281 CD1 PHE A 22 4.742 8.118 0.153 1.00 0.82 C ATOM 282 CD2 PHE A 22 4.251 9.087 2.321 1.00 0.80 C ATOM 283 CE1 PHE A 22 4.583 9.373 -0.443 1.00 1.10 C ATOM 284 CE2 PHE A 22 4.093 10.342 1.722 1.00 1.08 C ATOM 285 CZ PHE A 22 4.260 10.485 0.342 1.00 1.17 C ATOM 0 H PHE A 22 3.558 4.409 3.459 1.00 0.30 H new ATOM 0 HA PHE A 22 2.885 6.190 1.117 1.00 0.34 H new ATOM 0 HB2 PHE A 22 4.750 6.706 3.269 1.00 0.42 H new ATOM 0 HB3 PHE A 22 5.716 6.182 1.904 1.00 0.42 H new ATOM 0 HD1 PHE A 22 4.993 7.261 -0.455 1.00 0.82 H new ATOM 0 HD2 PHE A 22 4.123 8.979 3.388 1.00 0.80 H new ATOM 0 HE1 PHE A 22 4.710 9.484 -1.510 1.00 1.10 H new ATOM 0 HE2 PHE A 22 3.842 11.201 2.327 1.00 1.08 H new ATOM 0 HZ PHE A 22 4.140 11.454 -0.119 1.00 1.17 H new ATOM 295 N ILE A 23 3.772 3.285 1.209 1.00 0.25 N ATOM 296 CA ILE A 23 4.265 2.071 0.455 1.00 0.22 C ATOM 297 C ILE A 23 3.545 0.817 0.976 1.00 0.19 C ATOM 298 O ILE A 23 3.146 0.764 2.122 1.00 0.26 O ATOM 299 CB ILE A 23 5.785 1.932 0.731 1.00 0.26 C ATOM 300 CG1 ILE A 23 6.217 2.769 1.946 1.00 0.33 C ATOM 301 CG2 ILE A 23 6.577 2.382 -0.503 1.00 0.31 C ATOM 302 CD1 ILE A 23 7.234 1.980 2.770 1.00 0.86 C ATOM 0 H ILE A 23 3.117 3.076 1.962 1.00 0.25 H new ATOM 0 HA ILE A 23 4.070 2.179 -0.612 1.00 0.22 H new ATOM 0 HB ILE A 23 5.991 0.884 0.948 1.00 0.26 H new ATOM 0 HG12 ILE A 23 6.653 3.712 1.616 1.00 0.33 H new ATOM 0 HG13 ILE A 23 5.350 3.016 2.558 1.00 0.33 H new ATOM 0 HG21 ILE A 23 7.645 2.283 -0.306 1.00 0.31 H new ATOM 0 HG22 ILE A 23 6.306 1.760 -1.356 1.00 0.31 H new ATOM 0 HG23 ILE A 23 6.344 3.423 -0.725 1.00 0.31 H new ATOM 0 HD11 ILE A 23 7.542 2.572 3.632 1.00 0.86 H new ATOM 0 HD12 ILE A 23 6.782 1.049 3.112 1.00 0.86 H new ATOM 0 HD13 ILE A 23 8.105 1.755 2.155 1.00 0.86 H new ATOM 314 N CYS A 24 3.383 -0.201 0.160 1.00 0.18 N ATOM 315 CA CYS A 24 2.691 -1.440 0.652 1.00 0.16 C ATOM 316 C CYS A 24 3.696 -2.572 0.890 1.00 0.19 C ATOM 317 O CYS A 24 4.617 -2.774 0.118 1.00 0.26 O ATOM 318 CB CYS A 24 1.691 -1.831 -0.443 1.00 0.16 C ATOM 319 SG CYS A 24 0.456 -2.957 0.250 1.00 0.25 S ATOM 0 H CYS A 24 3.694 -0.229 -0.811 1.00 0.18 H new ATOM 0 HA CYS A 24 2.192 -1.259 1.604 1.00 0.16 H new ATOM 0 HB2 CYS A 24 1.205 -0.941 -0.842 1.00 0.16 H new ATOM 0 HB3 CYS A 24 2.211 -2.309 -1.273 1.00 0.16 H new ATOM 324 N ILE A 25 3.514 -3.310 1.958 1.00 0.22 N ATOM 325 CA ILE A 25 4.438 -4.448 2.279 1.00 0.27 C ATOM 326 C ILE A 25 3.611 -5.695 2.645 1.00 0.32 C ATOM 327 O ILE A 25 3.639 -6.174 3.764 1.00 0.48 O ATOM 328 CB ILE A 25 5.269 -3.967 3.481 1.00 0.40 C ATOM 329 CG1 ILE A 25 6.001 -2.666 3.127 1.00 0.56 C ATOM 330 CG2 ILE A 25 6.302 -5.033 3.853 1.00 0.48 C ATOM 331 CD1 ILE A 25 5.572 -1.559 4.095 1.00 0.80 C ATOM 0 H ILE A 25 2.758 -3.173 2.629 1.00 0.22 H new ATOM 0 HA ILE A 25 5.077 -4.721 1.439 1.00 0.27 H new ATOM 0 HB ILE A 25 4.599 -3.791 4.323 1.00 0.40 H new ATOM 0 HG12 ILE A 25 7.079 -2.816 3.184 1.00 0.56 H new ATOM 0 HG13 ILE A 25 5.773 -2.375 2.101 1.00 0.56 H new ATOM 0 HG21 ILE A 25 6.889 -4.689 4.705 1.00 0.48 H new ATOM 0 HG22 ILE A 25 5.791 -5.959 4.115 1.00 0.48 H new ATOM 0 HG23 ILE A 25 6.963 -5.211 3.005 1.00 0.48 H new ATOM 0 HD11 ILE A 25 6.092 -0.634 3.844 1.00 0.80 H new ATOM 0 HD12 ILE A 25 4.496 -1.403 4.016 1.00 0.80 H new ATOM 0 HD13 ILE A 25 5.822 -1.850 5.115 1.00 0.80 H new ATOM 343 N GLU A 26 2.863 -6.212 1.706 1.00 0.35 N ATOM 344 CA GLU A 26 2.019 -7.413 1.980 1.00 0.45 C ATOM 345 C GLU A 26 2.885 -8.680 2.076 1.00 0.67 C ATOM 346 O GLU A 26 3.430 -9.161 1.084 1.00 1.45 O ATOM 347 CB GLU A 26 1.073 -7.484 0.780 1.00 0.49 C ATOM 348 CG GLU A 26 0.185 -6.232 0.751 1.00 0.55 C ATOM 349 CD GLU A 26 -1.283 -6.629 0.873 1.00 0.46 C ATOM 350 OE1 GLU A 26 -1.729 -6.842 1.989 1.00 0.77 O ATOM 351 OE2 GLU A 26 -1.947 -6.691 -0.150 1.00 0.85 O ATOM 0 H GLU A 26 2.800 -5.851 0.754 1.00 0.35 H new ATOM 0 HA GLU A 26 1.485 -7.344 2.928 1.00 0.45 H new ATOM 0 HB2 GLU A 26 1.646 -7.557 -0.144 1.00 0.49 H new ATOM 0 HB3 GLU A 26 0.455 -8.380 0.844 1.00 0.49 H new ATOM 0 HG2 GLU A 26 0.458 -5.564 1.567 1.00 0.55 H new ATOM 0 HG3 GLU A 26 0.346 -5.684 -0.177 1.00 0.55 H new HETATM 358 N NH2 A 27 3.054 -9.290 3.301 1.00 0.00 N TER 361 NH2 A 27