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+ -163:sc= 1.16! (180deg=0.0774) USER MOD Set 1.2: A 14 ASN : amide:sc= -1.94! C(o=-0.78!,f=-22!) USER MOD Single : A 1 CYS N :NH3+ 173:sc= 1.54 (180deg=1.38) USER MOD Single : A 3 GLN : amide:sc= 0.836 K(o=0.84,f=-8.2!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -138:sc= 1.17 USER MOD Single : A 13 GLN : amide:sc= 0.89 K(o=0.89,f=-7.8!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.149 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.074 -4.593 -2.856 1.00 0.37 N ATOM 2 CA CYS A 1 -4.352 -5.902 -2.944 1.00 0.31 C ATOM 3 C CYS A 1 -3.123 -5.752 -3.841 1.00 0.30 C ATOM 4 O CYS A 1 -3.239 -5.664 -5.047 1.00 0.41 O ATOM 5 CB CYS A 1 -5.351 -6.892 -3.557 1.00 0.40 C ATOM 6 SG CYS A 1 -6.134 -7.848 -2.233 1.00 0.44 S ATOM 0 H1 CYS A 1 -5.970 -4.725 -2.345 1.00 0.37 H new ATOM 0 H2 CYS A 1 -4.483 -3.904 -2.348 1.00 0.37 H new ATOM 0 H3 CYS A 1 -5.271 -4.240 -3.814 1.00 0.37 H new ATOM 0 HA CYS A 1 -4.006 -6.246 -1.969 1.00 0.31 H new ATOM 0 HB2 CYS A 1 -6.107 -6.356 -4.130 1.00 0.40 H new ATOM 0 HB3 CYS A 1 -4.840 -7.560 -4.250 1.00 0.40 H new ATOM 13 N LYS A 2 -1.954 -5.711 -3.260 1.00 0.29 N ATOM 14 CA LYS A 2 -0.711 -5.552 -4.077 1.00 0.30 C ATOM 15 C LYS A 2 0.500 -6.081 -3.301 1.00 0.28 C ATOM 16 O LYS A 2 0.751 -5.679 -2.182 1.00 0.37 O ATOM 17 CB LYS A 2 -0.583 -4.045 -4.318 1.00 0.35 C ATOM 18 CG LYS A 2 -0.805 -3.738 -5.803 1.00 0.46 C ATOM 19 CD LYS A 2 -2.091 -2.923 -5.976 1.00 0.40 C ATOM 20 CE LYS A 2 -2.110 -2.268 -7.363 1.00 0.42 C ATOM 21 NZ LYS A 2 -1.191 -1.097 -7.257 1.00 0.34 N ATOM 0 H LYS A 2 -1.804 -5.781 -2.254 1.00 0.29 H new ATOM 0 HA LYS A 2 -0.756 -6.109 -5.013 1.00 0.30 H new ATOM 0 HB2 LYS A 2 -1.313 -3.507 -3.713 1.00 0.35 H new ATOM 0 HB3 LYS A 2 0.404 -3.700 -4.009 1.00 0.35 H new ATOM 0 HG2 LYS A 2 0.045 -3.183 -6.200 1.00 0.46 H new ATOM 0 HG3 LYS A 2 -0.873 -4.666 -6.370 1.00 0.46 H new ATOM 0 HD2 LYS A 2 -2.961 -3.569 -5.857 1.00 0.40 H new ATOM 0 HD3 LYS A 2 -2.154 -2.158 -5.202 1.00 0.40 H new ATOM 0 HE2 LYS A 2 -1.774 -2.964 -8.131 1.00 0.42 H new ATOM 0 HE3 LYS A 2 -3.117 -1.954 -7.636 1.00 0.42 H new ATOM 0 HZ1 LYS A 2 -1.367 -0.445 -8.048 1.00 0.34 H new ATOM 0 HZ2 LYS A 2 -1.360 -0.603 -6.357 1.00 0.34 H new ATOM 0 HZ3 LYS A 2 -0.205 -1.425 -7.291 1.00 0.34 H new ATOM 35 N GLN A 3 1.241 -6.986 -3.890 1.00 0.30 N ATOM 36 CA GLN A 3 2.440 -7.566 -3.200 1.00 0.32 C ATOM 37 C GLN A 3 3.362 -6.466 -2.658 1.00 0.27 C ATOM 38 O GLN A 3 3.456 -5.383 -3.210 1.00 0.31 O ATOM 39 CB GLN A 3 3.164 -8.376 -4.280 1.00 0.39 C ATOM 40 CG GLN A 3 2.425 -9.700 -4.512 1.00 0.52 C ATOM 41 CD GLN A 3 1.507 -9.577 -5.730 1.00 0.90 C ATOM 42 OE1 GLN A 3 0.793 -8.603 -5.875 1.00 1.21 O ATOM 43 NE2 GLN A 3 1.489 -10.528 -6.616 1.00 1.29 N ATOM 0 H GLN A 3 1.067 -7.352 -4.826 1.00 0.30 H new ATOM 0 HA GLN A 3 2.150 -8.173 -2.342 1.00 0.32 H new ATOM 0 HB2 GLN A 3 3.209 -7.806 -5.208 1.00 0.39 H new ATOM 0 HB3 GLN A 3 4.192 -8.570 -3.975 1.00 0.39 H new ATOM 0 HG2 GLN A 3 3.143 -10.505 -4.667 1.00 0.52 H new ATOM 0 HG3 GLN A 3 1.840 -9.960 -3.630 1.00 0.52 H new ATOM 0 HE21 GLN A 3 2.086 -11.346 -6.498 1.00 1.29 H new ATOM 0 HE22 GLN A 3 0.878 -10.456 -7.429 1.00 1.29 H new ATOM 52 N ALA A 4 4.045 -6.744 -1.575 1.00 0.30 N ATOM 53 CA ALA A 4 4.969 -5.731 -0.976 1.00 0.29 C ATOM 54 C ALA A 4 5.910 -5.156 -2.044 1.00 0.28 C ATOM 55 O ALA A 4 6.505 -5.881 -2.824 1.00 0.35 O ATOM 56 CB ALA A 4 5.761 -6.499 0.083 1.00 0.37 C ATOM 0 H ALA A 4 4.002 -7.633 -1.078 1.00 0.30 H new ATOM 0 HA ALA A 4 4.429 -4.885 -0.552 1.00 0.29 H new ATOM 0 HB1 ALA A 4 6.464 -5.825 0.571 1.00 0.37 H new ATOM 0 HB2 ALA A 4 5.075 -6.907 0.825 1.00 0.37 H new ATOM 0 HB3 ALA A 4 6.309 -7.313 -0.392 1.00 0.37 H new ATOM 62 N GLY A 5 6.037 -3.856 -2.084 1.00 0.28 N ATOM 63 CA GLY A 5 6.924 -3.215 -3.101 1.00 0.29 C ATOM 64 C GLY A 5 6.070 -2.556 -4.186 1.00 0.25 C ATOM 65 O GLY A 5 6.426 -1.524 -4.718 1.00 0.33 O ATOM 0 H GLY A 5 5.564 -3.208 -1.455 1.00 0.28 H new ATOM 0 HA2 GLY A 5 7.562 -2.471 -2.624 1.00 0.29 H new ATOM 0 HA3 GLY A 5 7.582 -3.961 -3.546 1.00 0.29 H new ATOM 69 N GLU A 6 4.950 -3.151 -4.524 1.00 0.22 N ATOM 70 CA GLU A 6 4.071 -2.568 -5.583 1.00 0.21 C ATOM 71 C GLU A 6 3.697 -1.113 -5.253 1.00 0.20 C ATOM 72 O GLU A 6 3.623 -0.720 -4.099 1.00 0.30 O ATOM 73 CB GLU A 6 2.818 -3.455 -5.605 1.00 0.25 C ATOM 74 CG GLU A 6 2.429 -3.780 -7.056 1.00 0.30 C ATOM 75 CD GLU A 6 2.155 -2.489 -7.830 1.00 0.39 C ATOM 76 OE1 GLU A 6 1.037 -2.008 -7.767 1.00 0.71 O ATOM 77 OE2 GLU A 6 3.072 -1.995 -8.463 1.00 0.79 O ATOM 0 H GLU A 6 4.608 -4.018 -4.110 1.00 0.22 H new ATOM 0 HA GLU A 6 4.573 -2.545 -6.550 1.00 0.21 H new ATOM 0 HB2 GLU A 6 3.006 -4.377 -5.055 1.00 0.25 H new ATOM 0 HB3 GLU A 6 1.994 -2.947 -5.104 1.00 0.25 H new ATOM 0 HG2 GLU A 6 3.230 -4.339 -7.539 1.00 0.30 H new ATOM 0 HG3 GLU A 6 1.544 -4.416 -7.069 1.00 0.30 H new ATOM 84 N SER A 7 3.459 -0.319 -6.268 1.00 0.19 N ATOM 85 CA SER A 7 3.080 1.120 -6.064 1.00 0.19 C ATOM 86 C SER A 7 1.947 1.265 -5.038 1.00 0.19 C ATOM 87 O SER A 7 1.181 0.349 -4.804 1.00 0.25 O ATOM 88 CB SER A 7 2.590 1.588 -7.428 1.00 0.23 C ATOM 89 OG SER A 7 3.698 2.050 -8.192 1.00 0.67 O ATOM 0 H SER A 7 3.511 -0.609 -7.245 1.00 0.19 H new ATOM 0 HA SER A 7 3.922 1.700 -5.685 1.00 0.19 H new ATOM 0 HB2 SER A 7 2.090 0.771 -7.948 1.00 0.23 H new ATOM 0 HB3 SER A 7 1.857 2.386 -7.310 1.00 0.23 H new ATOM 0 HG SER A 7 3.387 2.350 -9.071 1.00 0.67 H new ATOM 95 N CYS A 8 1.828 2.422 -4.434 1.00 0.21 N ATOM 96 CA CYS A 8 0.741 2.635 -3.426 1.00 0.23 C ATOM 97 C CYS A 8 0.646 4.111 -3.028 1.00 0.26 C ATOM 98 O CYS A 8 1.633 4.820 -3.013 1.00 0.33 O ATOM 99 CB CYS A 8 1.155 1.795 -2.221 1.00 0.26 C ATOM 100 SG CYS A 8 -0.015 2.063 -0.874 1.00 0.32 S ATOM 0 H CYS A 8 2.434 3.226 -4.594 1.00 0.21 H new ATOM 0 HA CYS A 8 -0.235 2.352 -3.819 1.00 0.23 H new ATOM 0 HB2 CYS A 8 1.180 0.739 -2.491 1.00 0.26 H new ATOM 0 HB3 CYS A 8 2.161 2.067 -1.903 1.00 0.26 H new ATOM 105 N ASP A 9 -0.530 4.571 -2.689 1.00 0.29 N ATOM 106 CA ASP A 9 -0.686 5.997 -2.274 1.00 0.34 C ATOM 107 C ASP A 9 -0.797 6.079 -0.742 1.00 0.34 C ATOM 108 O ASP A 9 -0.750 5.076 -0.052 1.00 0.41 O ATOM 109 CB ASP A 9 -1.989 6.481 -2.935 1.00 0.38 C ATOM 110 CG ASP A 9 -2.178 5.828 -4.307 1.00 0.40 C ATOM 111 OD1 ASP A 9 -1.501 6.234 -5.234 1.00 0.52 O ATOM 112 OD2 ASP A 9 -3.004 4.930 -4.402 1.00 0.51 O ATOM 0 H ASP A 9 -1.389 4.021 -2.682 1.00 0.29 H new ATOM 0 HA ASP A 9 0.164 6.610 -2.575 1.00 0.34 H new ATOM 0 HB2 ASP A 9 -2.838 6.243 -2.294 1.00 0.38 H new ATOM 0 HB3 ASP A 9 -1.966 7.565 -3.043 1.00 0.38 H new ATOM 117 N ILE A 10 -0.955 7.260 -0.205 1.00 0.34 N ATOM 118 CA ILE A 10 -1.082 7.396 1.283 1.00 0.35 C ATOM 119 C ILE A 10 -2.537 7.126 1.681 1.00 0.36 C ATOM 120 O ILE A 10 -2.866 6.078 2.206 1.00 0.42 O ATOM 121 CB ILE A 10 -0.673 8.843 1.616 1.00 0.41 C ATOM 122 CG1 ILE A 10 0.553 9.253 0.792 1.00 0.48 C ATOM 123 CG2 ILE A 10 -0.330 8.942 3.101 1.00 0.45 C ATOM 124 CD1 ILE A 10 0.151 10.336 -0.217 1.00 0.60 C ATOM 0 H ILE A 10 -1.002 8.135 -0.727 1.00 0.34 H new ATOM 0 HA ILE A 10 -0.453 6.690 1.825 1.00 0.35 H new ATOM 0 HB ILE A 10 -1.503 9.508 1.377 1.00 0.41 H new ATOM 0 HG12 ILE A 10 1.338 9.627 1.449 1.00 0.48 H new ATOM 0 HG13 ILE A 10 0.960 8.387 0.270 1.00 0.48 H new ATOM 0 HG21 ILE A 10 -0.040 9.965 3.340 1.00 0.45 H new ATOM 0 HG22 ILE A 10 -1.201 8.663 3.695 1.00 0.45 H new ATOM 0 HG23 ILE A 10 0.496 8.268 3.329 1.00 0.45 H new ATOM 0 HD11 ILE A 10 1.022 10.628 -0.803 1.00 0.60 H new ATOM 0 HD12 ILE A 10 -0.620 9.946 -0.882 1.00 0.60 H new ATOM 0 HD13 ILE A 10 -0.235 11.205 0.316 1.00 0.60 H new ATOM 136 N PHE A 11 -3.415 8.054 1.399 1.00 0.38 N ATOM 137 CA PHE A 11 -4.870 7.861 1.711 1.00 0.41 C ATOM 138 C PHE A 11 -5.375 6.590 1.012 1.00 0.38 C ATOM 139 O PHE A 11 -6.165 5.837 1.547 1.00 0.43 O ATOM 140 CB PHE A 11 -5.579 9.112 1.145 1.00 0.44 C ATOM 141 CG PHE A 11 -5.176 9.342 -0.303 1.00 0.44 C ATOM 142 CD1 PHE A 11 -5.857 8.683 -1.332 1.00 0.44 C ATOM 143 CD2 PHE A 11 -4.107 10.194 -0.609 1.00 0.49 C ATOM 144 CE1 PHE A 11 -5.472 8.875 -2.662 1.00 0.48 C ATOM 145 CE2 PHE A 11 -3.720 10.383 -1.938 1.00 0.54 C ATOM 146 CZ PHE A 11 -4.401 9.723 -2.966 1.00 0.53 C ATOM 0 H PHE A 11 -3.187 8.947 0.962 1.00 0.38 H new ATOM 0 HA PHE A 11 -5.059 7.746 2.778 1.00 0.41 H new ATOM 0 HB2 PHE A 11 -6.660 8.987 1.213 1.00 0.44 H new ATOM 0 HB3 PHE A 11 -5.321 9.986 1.744 1.00 0.44 H new ATOM 0 HD1 PHE A 11 -6.681 8.025 -1.099 1.00 0.44 H new ATOM 0 HD2 PHE A 11 -3.581 10.706 0.184 1.00 0.49 H new ATOM 0 HE1 PHE A 11 -6.001 8.369 -3.456 1.00 0.48 H new ATOM 0 HE2 PHE A 11 -2.895 11.039 -2.172 1.00 0.54 H new ATOM 0 HZ PHE A 11 -4.101 9.868 -3.993 1.00 0.53 H new ATOM 156 N SER A 12 -4.903 6.359 -0.183 1.00 0.35 N ATOM 157 CA SER A 12 -5.312 5.152 -0.961 1.00 0.35 C ATOM 158 C SER A 12 -4.292 4.022 -0.737 1.00 0.33 C ATOM 159 O SER A 12 -3.235 3.984 -1.342 1.00 0.43 O ATOM 160 CB SER A 12 -5.327 5.625 -2.420 1.00 0.39 C ATOM 161 OG SER A 12 -5.231 4.503 -3.287 1.00 0.42 O ATOM 0 H SER A 12 -4.239 6.967 -0.662 1.00 0.35 H new ATOM 0 HA SER A 12 -6.281 4.752 -0.663 1.00 0.35 H new ATOM 0 HB2 SER A 12 -6.244 6.177 -2.624 1.00 0.39 H new ATOM 0 HB3 SER A 12 -4.497 6.308 -2.600 1.00 0.39 H new ATOM 0 HG SER A 12 -4.623 4.712 -4.027 1.00 0.42 H new ATOM 167 N GLN A 13 -4.604 3.107 0.146 1.00 0.30 N ATOM 168 CA GLN A 13 -3.656 1.978 0.436 1.00 0.29 C ATOM 169 C GLN A 13 -3.815 0.864 -0.611 1.00 0.27 C ATOM 170 O GLN A 13 -4.912 0.548 -1.030 1.00 0.39 O ATOM 171 CB GLN A 13 -4.044 1.465 1.833 1.00 0.33 C ATOM 172 CG GLN A 13 -4.119 2.635 2.831 1.00 0.33 C ATOM 173 CD GLN A 13 -2.761 2.837 3.507 1.00 0.34 C ATOM 174 OE1 GLN A 13 -2.272 1.966 4.196 1.00 0.43 O ATOM 175 NE2 GLN A 13 -2.125 3.958 3.341 1.00 0.51 N ATOM 0 H GLN A 13 -5.473 3.089 0.680 1.00 0.30 H new ATOM 0 HA GLN A 13 -2.616 2.302 0.400 1.00 0.29 H new ATOM 0 HB2 GLN A 13 -5.007 0.956 1.786 1.00 0.33 H new ATOM 0 HB3 GLN A 13 -3.312 0.733 2.175 1.00 0.33 H new ATOM 0 HG2 GLN A 13 -4.415 3.547 2.313 1.00 0.33 H new ATOM 0 HG3 GLN A 13 -4.882 2.434 3.583 1.00 0.33 H new ATOM 0 HE21 GLN A 13 -2.531 4.694 2.763 1.00 0.51 H new ATOM 0 HE22 GLN A 13 -1.220 4.102 3.789 1.00 0.51 H new ATOM 184 N ASN A 14 -2.727 0.262 -1.037 1.00 0.23 N ATOM 185 CA ASN A 14 -2.822 -0.829 -2.055 1.00 0.21 C ATOM 186 C ASN A 14 -2.815 -2.208 -1.369 1.00 0.20 C ATOM 187 O ASN A 14 -3.257 -3.193 -1.937 1.00 0.27 O ATOM 188 CB ASN A 14 -1.592 -0.630 -2.957 1.00 0.22 C ATOM 189 CG ASN A 14 -1.936 0.350 -4.081 1.00 0.27 C ATOM 190 OD1 ASN A 14 -1.783 0.033 -5.242 1.00 0.35 O ATOM 191 ND2 ASN A 14 -2.394 1.534 -3.791 1.00 0.38 N ATOM 0 H ASN A 14 -1.781 0.480 -0.723 1.00 0.23 H new ATOM 0 HA ASN A 14 -3.747 -0.790 -2.630 1.00 0.21 H new ATOM 0 HB2 ASN A 14 -0.756 -0.249 -2.371 1.00 0.22 H new ATOM 0 HB3 ASN A 14 -1.277 -1.585 -3.377 1.00 0.22 H new ATOM 0 HD21 ASN A 14 -2.622 2.190 -4.538 1.00 0.38 H new ATOM 0 HD22 ASN A 14 -2.525 1.806 -2.817 1.00 0.38 H new ATOM 198 N CYS A 15 -2.344 -2.284 -0.142 1.00 0.21 N ATOM 199 CA CYS A 15 -2.333 -3.597 0.581 1.00 0.22 C ATOM 200 C CYS A 15 -3.737 -3.898 1.130 1.00 0.23 C ATOM 201 O CYS A 15 -4.190 -3.243 2.052 1.00 0.26 O ATOM 202 CB CYS A 15 -1.352 -3.451 1.756 1.00 0.25 C ATOM 203 SG CYS A 15 0.000 -2.320 1.342 1.00 0.23 S ATOM 0 H CYS A 15 -1.969 -1.496 0.386 1.00 0.21 H new ATOM 0 HA CYS A 15 -2.038 -4.407 -0.086 1.00 0.22 H new ATOM 0 HB2 CYS A 15 -1.883 -3.082 2.633 1.00 0.25 H new ATOM 0 HB3 CYS A 15 -0.945 -4.428 2.018 1.00 0.25 H new ATOM 208 N CYS A 16 -4.417 -4.895 0.597 1.00 0.28 N ATOM 209 CA CYS A 16 -5.788 -5.250 1.112 1.00 0.33 C ATOM 210 C CYS A 16 -5.769 -5.320 2.637 1.00 0.33 C ATOM 211 O CYS A 16 -6.721 -4.957 3.296 1.00 0.42 O ATOM 212 CB CYS A 16 -6.121 -6.635 0.540 1.00 0.39 C ATOM 213 SG CYS A 16 -6.979 -6.452 -1.043 1.00 0.41 S ATOM 0 H CYS A 16 -4.082 -5.477 -0.171 1.00 0.28 H new ATOM 0 HA CYS A 16 -6.526 -4.505 0.814 1.00 0.33 H new ATOM 0 HB2 CYS A 16 -5.206 -7.212 0.404 1.00 0.39 H new ATOM 0 HB3 CYS A 16 -6.746 -7.188 1.241 1.00 0.39 H new ATOM 218 N VAL A 17 -4.683 -5.784 3.195 1.00 0.29 N ATOM 219 CA VAL A 17 -4.580 -5.882 4.682 1.00 0.32 C ATOM 220 C VAL A 17 -3.151 -5.536 5.140 1.00 0.26 C ATOM 221 O VAL A 17 -2.515 -6.283 5.860 1.00 0.34 O ATOM 222 CB VAL A 17 -4.956 -7.339 5.010 1.00 0.42 C ATOM 223 CG1 VAL A 17 -3.943 -8.307 4.388 1.00 0.46 C ATOM 224 CG2 VAL A 17 -4.979 -7.540 6.529 1.00 0.52 C ATOM 0 H VAL A 17 -3.859 -6.101 2.684 1.00 0.29 H new ATOM 0 HA VAL A 17 -5.236 -5.182 5.200 1.00 0.32 H new ATOM 0 HB VAL A 17 -5.944 -7.543 4.597 1.00 0.42 H new ATOM 0 HG11 VAL A 17 -4.224 -9.332 4.630 1.00 0.46 H new ATOM 0 HG12 VAL A 17 -3.934 -8.179 3.306 1.00 0.46 H new ATOM 0 HG13 VAL A 17 -2.950 -8.099 4.786 1.00 0.46 H new ATOM 0 HG21 VAL A 17 -5.246 -8.572 6.755 1.00 0.52 H new ATOM 0 HG22 VAL A 17 -3.993 -7.321 6.940 1.00 0.52 H new ATOM 0 HG23 VAL A 17 -5.714 -6.870 6.974 1.00 0.52 H new ATOM 234 N GLY A 18 -2.639 -4.400 4.731 1.00 0.21 N ATOM 235 CA GLY A 18 -1.250 -4.023 5.152 1.00 0.23 C ATOM 236 C GLY A 18 -1.097 -2.500 5.237 1.00 0.22 C ATOM 237 O GLY A 18 -1.747 -1.759 4.526 1.00 0.28 O ATOM 0 H GLY A 18 -3.114 -3.725 4.132 1.00 0.21 H new ATOM 0 HA2 GLY A 18 -1.026 -4.469 6.121 1.00 0.23 H new ATOM 0 HA3 GLY A 18 -0.529 -4.426 4.441 1.00 0.23 H new ATOM 241 N THR A 19 -0.219 -2.033 6.091 1.00 0.20 N ATOM 242 CA THR A 19 0.011 -0.557 6.222 1.00 0.24 C ATOM 243 C THR A 19 0.696 -0.030 4.958 1.00 0.21 C ATOM 244 O THR A 19 1.726 -0.531 4.545 1.00 0.35 O ATOM 245 CB THR A 19 0.930 -0.388 7.441 1.00 0.34 C ATOM 246 OG1 THR A 19 1.737 -1.549 7.600 1.00 0.65 O ATOM 247 CG2 THR A 19 0.080 -0.187 8.694 1.00 0.77 C ATOM 0 H THR A 19 0.352 -2.612 6.707 1.00 0.20 H new ATOM 0 HA THR A 19 -0.920 -0.004 6.346 1.00 0.24 H new ATOM 0 HB THR A 19 1.572 0.480 7.290 1.00 0.34 H new ATOM 0 HG1 THR A 19 2.323 -1.436 8.378 1.00 0.65 H new ATOM 0 HG21 THR A 19 0.731 -0.067 9.560 1.00 0.77 H new ATOM 0 HG22 THR A 19 -0.536 0.705 8.577 1.00 0.77 H new ATOM 0 HG23 THR A 19 -0.563 -1.055 8.841 1.00 0.77 H new ATOM 255 N CYS A 20 0.120 0.956 4.322 1.00 0.21 N ATOM 256 CA CYS A 20 0.727 1.485 3.061 1.00 0.21 C ATOM 257 C CYS A 20 1.012 2.994 3.134 1.00 0.24 C ATOM 258 O CYS A 20 1.093 3.643 2.112 1.00 0.27 O ATOM 259 CB CYS A 20 -0.332 1.207 1.996 1.00 0.24 C ATOM 260 SG CYS A 20 0.469 0.650 0.479 1.00 0.25 S ATOM 0 H CYS A 20 -0.740 1.417 4.618 1.00 0.21 H new ATOM 0 HA CYS A 20 1.689 1.015 2.858 1.00 0.21 H new ATOM 0 HB2 CYS A 20 -1.029 0.448 2.351 1.00 0.24 H new ATOM 0 HB3 CYS A 20 -0.913 2.108 1.803 1.00 0.24 H new ATOM 265 N ALA A 21 1.163 3.552 4.324 1.00 0.28 N ATOM 266 CA ALA A 21 1.436 5.035 4.475 1.00 0.33 C ATOM 267 C ALA A 21 2.137 5.624 3.236 1.00 0.32 C ATOM 268 O ALA A 21 1.643 6.546 2.615 1.00 0.36 O ATOM 269 CB ALA A 21 2.340 5.140 5.706 1.00 0.40 C ATOM 0 H ALA A 21 1.109 3.041 5.205 1.00 0.28 H new ATOM 0 HA ALA A 21 0.510 5.600 4.582 1.00 0.33 H new ATOM 0 HB1 ALA A 21 2.587 6.186 5.888 1.00 0.40 H new ATOM 0 HB2 ALA A 21 1.821 4.734 6.574 1.00 0.40 H new ATOM 0 HB3 ALA A 21 3.256 4.575 5.534 1.00 0.40 H new ATOM 275 N PHE A 22 3.273 5.085 2.870 1.00 0.30 N ATOM 276 CA PHE A 22 4.006 5.588 1.663 1.00 0.32 C ATOM 277 C PHE A 22 4.589 4.408 0.857 1.00 0.27 C ATOM 278 O PHE A 22 5.444 4.591 0.013 1.00 0.31 O ATOM 279 CB PHE A 22 5.129 6.467 2.221 1.00 0.39 C ATOM 280 CG PHE A 22 4.823 7.923 1.927 1.00 0.57 C ATOM 281 CD1 PHE A 22 5.065 8.449 0.649 1.00 0.93 C ATOM 282 CD2 PHE A 22 4.295 8.748 2.929 1.00 0.95 C ATOM 283 CE1 PHE A 22 4.781 9.792 0.378 1.00 1.30 C ATOM 284 CE2 PHE A 22 4.013 10.092 2.656 1.00 1.31 C ATOM 285 CZ PHE A 22 4.255 10.613 1.381 1.00 1.40 C ATOM 0 H PHE A 22 3.728 4.313 3.357 1.00 0.30 H new ATOM 0 HA PHE A 22 3.354 6.139 0.985 1.00 0.32 H new ATOM 0 HB2 PHE A 22 5.225 6.314 3.296 1.00 0.39 H new ATOM 0 HB3 PHE A 22 6.082 6.187 1.773 1.00 0.39 H new ATOM 0 HD1 PHE A 22 5.471 7.816 -0.127 1.00 0.93 H new ATOM 0 HD2 PHE A 22 4.105 8.347 3.913 1.00 0.95 H new ATOM 0 HE1 PHE A 22 4.968 10.195 -0.606 1.00 1.30 H new ATOM 0 HE2 PHE A 22 3.608 10.727 3.431 1.00 1.31 H new ATOM 0 HZ PHE A 22 4.036 11.649 1.171 1.00 1.40 H new ATOM 295 N ILE A 23 4.124 3.202 1.116 1.00 0.24 N ATOM 296 CA ILE A 23 4.638 1.985 0.382 1.00 0.21 C ATOM 297 C ILE A 23 3.830 0.752 0.813 1.00 0.18 C ATOM 298 O ILE A 23 3.414 0.651 1.950 1.00 0.24 O ATOM 299 CB ILE A 23 6.130 1.800 0.766 1.00 0.25 C ATOM 300 CG1 ILE A 23 6.515 2.668 1.977 1.00 0.33 C ATOM 301 CG2 ILE A 23 7.010 2.189 -0.427 1.00 0.29 C ATOM 302 CD1 ILE A 23 7.746 2.074 2.665 1.00 0.66 C ATOM 0 H ILE A 23 3.404 3.004 1.811 1.00 0.24 H new ATOM 0 HA ILE A 23 4.537 2.109 -0.696 1.00 0.21 H new ATOM 0 HB ILE A 23 6.283 0.754 1.033 1.00 0.25 H new ATOM 0 HG12 ILE A 23 6.723 3.688 1.654 1.00 0.33 H new ATOM 0 HG13 ILE A 23 5.683 2.719 2.679 1.00 0.33 H new ATOM 0 HG21 ILE A 23 8.060 2.061 -0.162 1.00 0.29 H new ATOM 0 HG22 ILE A 23 6.770 1.552 -1.279 1.00 0.29 H new ATOM 0 HG23 ILE A 23 6.827 3.231 -0.690 1.00 0.29 H new ATOM 0 HD11 ILE A 23 8.017 2.690 3.522 1.00 0.66 H new ATOM 0 HD12 ILE A 23 7.522 1.062 3.002 1.00 0.66 H new ATOM 0 HD13 ILE A 23 8.578 2.046 1.961 1.00 0.66 H new ATOM 314 N CYS A 24 3.596 -0.184 -0.079 1.00 0.17 N ATOM 315 CA CYS A 24 2.802 -1.396 0.308 1.00 0.17 C ATOM 316 C CYS A 24 3.707 -2.590 0.621 1.00 0.19 C ATOM 317 O CYS A 24 4.652 -2.871 -0.094 1.00 0.27 O ATOM 318 CB CYS A 24 1.911 -1.711 -0.899 1.00 0.18 C ATOM 319 SG CYS A 24 0.701 -2.973 -0.434 1.00 0.24 S ATOM 0 H CYS A 24 3.916 -0.162 -1.047 1.00 0.17 H new ATOM 0 HA CYS A 24 2.222 -1.205 1.211 1.00 0.17 H new ATOM 0 HB2 CYS A 24 1.401 -0.808 -1.235 1.00 0.18 H new ATOM 0 HB3 CYS A 24 2.519 -2.063 -1.733 1.00 0.18 H new ATOM 324 N ILE A 25 3.406 -3.301 1.682 1.00 0.21 N ATOM 325 CA ILE A 25 4.222 -4.498 2.060 1.00 0.26 C ATOM 326 C ILE A 25 3.296 -5.722 2.230 1.00 0.26 C ATOM 327 O ILE A 25 3.298 -6.385 3.251 1.00 0.35 O ATOM 328 CB ILE A 25 4.901 -4.128 3.390 1.00 0.32 C ATOM 329 CG1 ILE A 25 5.685 -2.818 3.234 1.00 0.41 C ATOM 330 CG2 ILE A 25 5.875 -5.239 3.798 1.00 0.46 C ATOM 331 CD1 ILE A 25 5.330 -1.869 4.378 1.00 0.88 C ATOM 0 H ILE A 25 2.624 -3.101 2.306 1.00 0.21 H new ATOM 0 HA ILE A 25 4.961 -4.758 1.302 1.00 0.26 H new ATOM 0 HB ILE A 25 4.132 -4.006 4.153 1.00 0.32 H new ATOM 0 HG12 ILE A 25 6.756 -3.021 3.235 1.00 0.41 H new ATOM 0 HG13 ILE A 25 5.450 -2.353 2.276 1.00 0.41 H new ATOM 0 HG21 ILE A 25 6.355 -4.974 4.740 1.00 0.46 H new ATOM 0 HG22 ILE A 25 5.329 -6.175 3.919 1.00 0.46 H new ATOM 0 HG23 ILE A 25 6.635 -5.359 3.025 1.00 0.46 H new ATOM 0 HD11 ILE A 25 5.888 -0.939 4.266 1.00 0.88 H new ATOM 0 HD12 ILE A 25 4.261 -1.656 4.356 1.00 0.88 H new ATOM 0 HD13 ILE A 25 5.588 -2.334 5.330 1.00 0.88 H new ATOM 343 N GLU A 26 2.498 -6.021 1.232 1.00 0.26 N ATOM 344 CA GLU A 26 1.570 -7.193 1.331 1.00 0.29 C ATOM 345 C GLU A 26 2.298 -8.488 0.948 1.00 0.41 C ATOM 346 O GLU A 26 2.911 -8.583 -0.115 1.00 0.45 O ATOM 347 CB GLU A 26 0.444 -6.895 0.335 1.00 0.42 C ATOM 348 CG GLU A 26 -0.785 -7.751 0.671 1.00 0.33 C ATOM 349 CD GLU A 26 -2.056 -6.905 0.576 1.00 0.32 C ATOM 350 OE1 GLU A 26 -2.417 -6.517 -0.530 1.00 0.38 O ATOM 351 OE2 GLU A 26 -2.653 -6.657 1.612 1.00 0.51 O ATOM 0 H GLU A 26 2.449 -5.504 0.354 1.00 0.26 H new ATOM 0 HA GLU A 26 1.193 -7.332 2.344 1.00 0.29 H new ATOM 0 HB2 GLU A 26 0.183 -5.837 0.372 1.00 0.42 H new ATOM 0 HB3 GLU A 26 0.779 -7.105 -0.681 1.00 0.42 H new ATOM 0 HG2 GLU A 26 -0.849 -8.595 -0.015 1.00 0.33 H new ATOM 0 HG3 GLU A 26 -0.687 -8.163 1.675 1.00 0.33 H new HETATM 358 N NH2 A 27 2.266 -9.564 1.810 1.00 0.00 N TER 361 NH2 A 27