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+ -172:sc= 0.827! (180deg=0) USER MOD Set 1.2: A 7 SER OG : rot 170:sc= 0.787 USER MOD Set 1.3: A 14 ASN : amide:sc= -2.85! C(o=-1.2!,f=-20!) USER MOD Single : A 1 CYS N :NH3+ -171:sc= 0.72 (180deg=0.527) USER MOD Single : A 3 GLN : amide:sc= -1.3! C(o=-1.3!,f=-9.8!) USER MOD Single : A 12 SER OG : rot -84:sc= 1.26 USER MOD Single : A 13 GLN : amide:sc= -2.06! C(o=-2.1!,f=-9!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.121 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.491 -5.012 -3.757 1.00 1.49 N ATOM 2 CA CYS A 1 -4.381 -5.859 -3.212 1.00 1.12 C ATOM 3 C CYS A 1 -3.099 -5.617 -4.013 1.00 1.03 C ATOM 4 O CYS A 1 -3.141 -5.461 -5.217 1.00 1.20 O ATOM 5 CB CYS A 1 -4.843 -7.312 -3.381 1.00 1.45 C ATOM 6 SG CYS A 1 -5.786 -7.838 -1.926 1.00 1.30 S ATOM 0 H1 CYS A 1 -6.312 -5.064 -3.121 1.00 1.49 H new ATOM 0 H2 CYS A 1 -5.171 -4.025 -3.830 1.00 1.49 H new ATOM 0 H3 CYS A 1 -5.761 -5.359 -4.700 1.00 1.49 H new ATOM 0 HA CYS A 1 -4.167 -5.625 -2.169 1.00 1.12 H new ATOM 0 HB2 CYS A 1 -5.458 -7.404 -4.276 1.00 1.45 H new ATOM 0 HB3 CYS A 1 -3.980 -7.963 -3.519 1.00 1.45 H new ATOM 13 N LYS A 2 -1.971 -5.588 -3.355 1.00 0.89 N ATOM 14 CA LYS A 2 -0.680 -5.358 -4.074 1.00 0.86 C ATOM 15 C LYS A 2 0.483 -5.936 -3.256 1.00 0.90 C ATOM 16 O LYS A 2 0.665 -5.602 -2.100 1.00 0.85 O ATOM 17 CB LYS A 2 -0.559 -3.831 -4.201 1.00 0.68 C ATOM 18 CG LYS A 2 -1.015 -3.398 -5.598 1.00 0.79 C ATOM 19 CD LYS A 2 -0.398 -2.038 -5.949 1.00 0.63 C ATOM 20 CE LYS A 2 -0.903 -1.589 -7.325 1.00 0.66 C ATOM 21 NZ LYS A 2 -1.116 -0.116 -7.206 1.00 0.49 N ATOM 0 H LYS A 2 -1.886 -5.714 -2.346 1.00 0.89 H new ATOM 0 HA LYS A 2 -0.652 -5.843 -5.050 1.00 0.86 H new ATOM 0 HB2 LYS A 2 -1.168 -3.343 -3.440 1.00 0.68 H new ATOM 0 HB3 LYS A 2 0.472 -3.522 -4.031 1.00 0.68 H new ATOM 0 HG2 LYS A 2 -0.717 -4.144 -6.335 1.00 0.79 H new ATOM 0 HG3 LYS A 2 -2.103 -3.334 -5.632 1.00 0.79 H new ATOM 0 HD2 LYS A 2 -0.665 -1.299 -5.193 1.00 0.63 H new ATOM 0 HD3 LYS A 2 0.690 -2.110 -5.954 1.00 0.63 H new ATOM 0 HE2 LYS A 2 -0.177 -1.820 -8.105 1.00 0.66 H new ATOM 0 HE3 LYS A 2 -1.829 -2.100 -7.590 1.00 0.66 H new ATOM 0 HZ1 LYS A 2 -1.588 0.237 -8.063 1.00 0.49 H new ATOM 0 HZ2 LYS A 2 -1.711 0.083 -6.376 1.00 0.49 H new ATOM 0 HZ3 LYS A 2 -0.198 0.360 -7.096 1.00 0.49 H new ATOM 35 N GLN A 3 1.266 -6.803 -3.848 1.00 1.02 N ATOM 36 CA GLN A 3 2.420 -7.412 -3.107 1.00 1.09 C ATOM 37 C GLN A 3 3.375 -6.323 -2.594 1.00 0.98 C ATOM 38 O GLN A 3 3.428 -5.221 -3.119 1.00 0.91 O ATOM 39 CB GLN A 3 3.127 -8.329 -4.118 1.00 1.26 C ATOM 40 CG GLN A 3 3.625 -7.515 -5.324 1.00 1.27 C ATOM 41 CD GLN A 3 2.651 -7.674 -6.492 1.00 1.35 C ATOM 42 OE1 GLN A 3 1.461 -7.485 -6.335 1.00 1.35 O ATOM 43 NE2 GLN A 3 3.099 -8.017 -7.664 1.00 1.49 N ATOM 0 H GLN A 3 1.158 -7.117 -4.812 1.00 1.02 H new ATOM 0 HA GLN A 3 2.085 -7.967 -2.231 1.00 1.09 H new ATOM 0 HB2 GLN A 3 3.967 -8.831 -3.638 1.00 1.26 H new ATOM 0 HB3 GLN A 3 2.441 -9.107 -4.454 1.00 1.26 H new ATOM 0 HG2 GLN A 3 3.714 -6.463 -5.053 1.00 1.27 H new ATOM 0 HG3 GLN A 3 4.619 -7.854 -5.618 1.00 1.27 H new ATOM 0 HE21 GLN A 3 4.097 -8.177 -7.802 1.00 1.49 H new ATOM 0 HE22 GLN A 3 2.452 -8.126 -8.445 1.00 1.49 H new ATOM 52 N ALA A 4 4.120 -6.622 -1.565 1.00 0.99 N ATOM 53 CA ALA A 4 5.068 -5.615 -0.997 1.00 0.91 C ATOM 54 C ALA A 4 6.019 -5.084 -2.080 1.00 0.97 C ATOM 55 O ALA A 4 6.735 -5.832 -2.719 1.00 1.13 O ATOM 56 CB ALA A 4 5.845 -6.374 0.083 1.00 0.98 C ATOM 0 H ALA A 4 4.114 -7.524 -1.089 1.00 0.99 H new ATOM 0 HA ALA A 4 4.548 -4.745 -0.596 1.00 0.91 H new ATOM 0 HB1 ALA A 4 6.566 -5.704 0.552 1.00 0.98 H new ATOM 0 HB2 ALA A 4 5.151 -6.745 0.837 1.00 0.98 H new ATOM 0 HB3 ALA A 4 6.372 -7.214 -0.370 1.00 0.98 H new ATOM 62 N GLY A 5 6.032 -3.788 -2.276 1.00 0.90 N ATOM 63 CA GLY A 5 6.939 -3.187 -3.304 1.00 1.00 C ATOM 64 C GLY A 5 6.196 -2.903 -4.621 1.00 1.02 C ATOM 65 O GLY A 5 6.751 -2.295 -5.513 1.00 1.14 O ATOM 0 H GLY A 5 5.453 -3.119 -1.768 1.00 0.90 H new ATOM 0 HA2 GLY A 5 7.363 -2.260 -2.918 1.00 1.00 H new ATOM 0 HA3 GLY A 5 7.772 -3.864 -3.495 1.00 1.00 H new ATOM 69 N GLU A 6 4.962 -3.334 -4.764 1.00 0.94 N ATOM 70 CA GLU A 6 4.229 -3.072 -6.041 1.00 0.97 C ATOM 71 C GLU A 6 3.953 -1.568 -6.212 1.00 0.86 C ATOM 72 O GLU A 6 4.590 -0.898 -7.002 1.00 0.97 O ATOM 73 CB GLU A 6 2.921 -3.875 -5.945 1.00 0.95 C ATOM 74 CG GLU A 6 2.579 -4.462 -7.323 1.00 1.09 C ATOM 75 CD GLU A 6 1.605 -3.544 -8.067 1.00 0.99 C ATOM 76 OE1 GLU A 6 1.947 -2.394 -8.285 1.00 1.00 O ATOM 77 OE2 GLU A 6 0.530 -4.007 -8.407 1.00 1.01 O ATOM 0 H GLU A 6 4.438 -3.850 -4.058 1.00 0.94 H new ATOM 0 HA GLU A 6 4.812 -3.375 -6.911 1.00 0.97 H new ATOM 0 HB2 GLU A 6 3.026 -4.675 -5.213 1.00 0.95 H new ATOM 0 HB3 GLU A 6 2.111 -3.232 -5.600 1.00 0.95 H new ATOM 0 HG2 GLU A 6 3.490 -4.587 -7.908 1.00 1.09 H new ATOM 0 HG3 GLU A 6 2.138 -5.452 -7.205 1.00 1.09 H new ATOM 84 N SER A 7 3.011 -1.031 -5.477 1.00 0.69 N ATOM 85 CA SER A 7 2.691 0.431 -5.594 1.00 0.61 C ATOM 86 C SER A 7 1.627 0.824 -4.566 1.00 0.43 C ATOM 87 O SER A 7 0.853 -0.002 -4.115 1.00 0.39 O ATOM 88 CB SER A 7 2.162 0.612 -7.025 1.00 0.66 C ATOM 89 OG SER A 7 0.846 1.177 -6.999 1.00 0.52 O ATOM 0 H SER A 7 2.446 -1.541 -4.798 1.00 0.69 H new ATOM 0 HA SER A 7 3.560 1.061 -5.403 1.00 0.61 H new ATOM 0 HB2 SER A 7 2.833 1.260 -7.589 1.00 0.66 H new ATOM 0 HB3 SER A 7 2.143 -0.350 -7.538 1.00 0.66 H new ATOM 0 HG SER A 7 0.584 1.437 -7.907 1.00 0.52 H new ATOM 95 N CYS A 8 1.578 2.077 -4.186 1.00 0.43 N ATOM 96 CA CYS A 8 0.555 2.509 -3.182 1.00 0.33 C ATOM 97 C CYS A 8 0.668 4.002 -2.869 1.00 0.45 C ATOM 98 O CYS A 8 1.726 4.593 -2.962 1.00 0.62 O ATOM 99 CB CYS A 8 0.861 1.696 -1.928 1.00 0.33 C ATOM 100 SG CYS A 8 -0.222 2.222 -0.584 1.00 0.38 S ATOM 0 H CYS A 8 2.196 2.815 -4.524 1.00 0.43 H new ATOM 0 HA CYS A 8 -0.455 2.346 -3.557 1.00 0.33 H new ATOM 0 HB2 CYS A 8 0.719 0.634 -2.128 1.00 0.33 H new ATOM 0 HB3 CYS A 8 1.904 1.830 -1.641 1.00 0.33 H new ATOM 105 N ASP A 9 -0.422 4.598 -2.472 1.00 0.48 N ATOM 106 CA ASP A 9 -0.413 6.044 -2.114 1.00 0.65 C ATOM 107 C ASP A 9 -0.664 6.180 -0.604 1.00 0.72 C ATOM 108 O ASP A 9 -0.816 5.196 0.097 1.00 0.73 O ATOM 109 CB ASP A 9 -1.567 6.671 -2.915 1.00 0.68 C ATOM 110 CG ASP A 9 -1.678 6.025 -4.301 1.00 0.60 C ATOM 111 OD1 ASP A 9 -2.354 5.011 -4.410 1.00 0.55 O ATOM 112 OD2 ASP A 9 -1.094 6.558 -5.226 1.00 0.77 O ATOM 0 H ASP A 9 -1.328 4.140 -2.379 1.00 0.48 H new ATOM 0 HA ASP A 9 0.534 6.533 -2.342 1.00 0.65 H new ATOM 0 HB2 ASP A 9 -2.504 6.544 -2.373 1.00 0.68 H new ATOM 0 HB3 ASP A 9 -1.403 7.743 -3.020 1.00 0.68 H new ATOM 117 N ILE A 10 -0.726 7.379 -0.094 1.00 0.85 N ATOM 118 CA ILE A 10 -0.988 7.545 1.372 1.00 0.95 C ATOM 119 C ILE A 10 -2.484 7.331 1.632 1.00 0.98 C ATOM 120 O ILE A 10 -2.892 6.348 2.221 1.00 0.97 O ATOM 121 CB ILE A 10 -0.571 8.983 1.726 1.00 1.14 C ATOM 122 CG1 ILE A 10 0.744 9.348 1.025 1.00 1.19 C ATOM 123 CG2 ILE A 10 -0.373 9.086 3.234 1.00 1.24 C ATOM 124 CD1 ILE A 10 0.471 10.393 -0.064 1.00 1.31 C ATOM 0 H ILE A 10 -0.609 8.246 -0.619 1.00 0.85 H new ATOM 0 HA ILE A 10 -0.433 6.828 1.978 1.00 0.95 H new ATOM 0 HB ILE A 10 -1.351 9.669 1.397 1.00 1.14 H new ATOM 0 HG12 ILE A 10 1.458 9.740 1.749 1.00 1.19 H new ATOM 0 HG13 ILE A 10 1.193 8.458 0.585 1.00 1.19 H new ATOM 0 HG21 ILE A 10 -0.077 10.102 3.494 1.00 1.24 H new ATOM 0 HG22 ILE A 10 -1.306 8.839 3.741 1.00 1.24 H new ATOM 0 HG23 ILE A 10 0.406 8.390 3.547 1.00 1.24 H new ATOM 0 HD11 ILE A 10 1.405 10.652 -0.562 1.00 1.31 H new ATOM 0 HD12 ILE A 10 -0.228 9.984 -0.794 1.00 1.31 H new ATOM 0 HD13 ILE A 10 0.041 11.287 0.389 1.00 1.31 H new ATOM 136 N PHE A 11 -3.294 8.237 1.159 1.00 1.07 N ATOM 137 CA PHE A 11 -4.780 8.109 1.319 1.00 1.14 C ATOM 138 C PHE A 11 -5.271 6.845 0.598 1.00 1.01 C ATOM 139 O PHE A 11 -6.169 6.161 1.049 1.00 1.09 O ATOM 140 CB PHE A 11 -5.372 9.370 0.653 1.00 1.25 C ATOM 141 CG PHE A 11 -4.812 9.543 -0.748 1.00 1.14 C ATOM 142 CD1 PHE A 11 -5.396 8.866 -1.824 1.00 1.03 C ATOM 143 CD2 PHE A 11 -3.693 10.357 -0.962 1.00 1.19 C ATOM 144 CE1 PHE A 11 -4.863 9.001 -3.109 1.00 0.96 C ATOM 145 CE2 PHE A 11 -3.157 10.490 -2.246 1.00 1.14 C ATOM 146 CZ PHE A 11 -3.742 9.813 -3.321 1.00 1.03 C ATOM 0 H PHE A 11 -2.990 9.074 0.661 1.00 1.07 H new ATOM 0 HA PHE A 11 -5.078 8.027 2.364 1.00 1.14 H new ATOM 0 HB2 PHE A 11 -6.458 9.290 0.610 1.00 1.25 H new ATOM 0 HB3 PHE A 11 -5.141 10.249 1.255 1.00 1.25 H new ATOM 0 HD1 PHE A 11 -6.260 8.238 -1.662 1.00 1.03 H new ATOM 0 HD2 PHE A 11 -3.243 10.883 -0.133 1.00 1.19 H new ATOM 0 HE1 PHE A 11 -5.316 8.479 -3.939 1.00 0.96 H new ATOM 0 HE2 PHE A 11 -2.291 11.115 -2.408 1.00 1.14 H new ATOM 0 HZ PHE A 11 -3.330 9.916 -4.314 1.00 1.03 H new ATOM 156 N SER A 12 -4.674 6.546 -0.525 1.00 0.85 N ATOM 157 CA SER A 12 -5.069 5.341 -1.316 1.00 0.73 C ATOM 158 C SER A 12 -4.144 4.161 -0.980 1.00 0.60 C ATOM 159 O SER A 12 -3.057 4.026 -1.518 1.00 0.53 O ATOM 160 CB SER A 12 -4.921 5.772 -2.781 1.00 0.67 C ATOM 161 OG SER A 12 -4.682 4.630 -3.595 1.00 0.56 O ATOM 0 H SER A 12 -3.917 7.094 -0.935 1.00 0.85 H new ATOM 0 HA SER A 12 -6.083 5.005 -1.098 1.00 0.73 H new ATOM 0 HB2 SER A 12 -5.824 6.284 -3.112 1.00 0.67 H new ATOM 0 HB3 SER A 12 -4.098 6.480 -2.880 1.00 0.67 H new ATOM 0 HG SER A 12 -3.727 4.412 -3.580 1.00 0.56 H new ATOM 167 N GLN A 13 -4.568 3.303 -0.090 1.00 0.64 N ATOM 168 CA GLN A 13 -3.720 2.124 0.291 1.00 0.55 C ATOM 169 C GLN A 13 -3.978 0.961 -0.686 1.00 0.52 C ATOM 170 O GLN A 13 -5.110 0.664 -1.017 1.00 0.66 O ATOM 171 CB GLN A 13 -4.161 1.750 1.719 1.00 0.68 C ATOM 172 CG GLN A 13 -4.234 3.008 2.609 1.00 0.78 C ATOM 173 CD GLN A 13 -2.980 3.116 3.482 1.00 0.78 C ATOM 174 OE1 GLN A 13 -2.615 2.183 4.169 1.00 0.82 O ATOM 175 NE2 GLN A 13 -2.298 4.223 3.486 1.00 0.83 N ATOM 0 H GLN A 13 -5.465 3.364 0.392 1.00 0.64 H new ATOM 0 HA GLN A 13 -2.654 2.346 0.250 1.00 0.55 H new ATOM 0 HB2 GLN A 13 -5.135 1.262 1.689 1.00 0.68 H new ATOM 0 HB3 GLN A 13 -3.459 1.035 2.147 1.00 0.68 H new ATOM 0 HG2 GLN A 13 -4.329 3.897 1.986 1.00 0.78 H new ATOM 0 HG3 GLN A 13 -5.122 2.964 3.240 1.00 0.78 H new ATOM 0 HE21 GLN A 13 -2.600 5.010 2.911 1.00 0.83 H new ATOM 0 HE22 GLN A 13 -1.461 4.305 4.064 1.00 0.83 H new ATOM 184 N ASN A 14 -2.941 0.302 -1.159 1.00 0.39 N ATOM 185 CA ASN A 14 -3.144 -0.828 -2.120 1.00 0.46 C ATOM 186 C ASN A 14 -3.012 -2.187 -1.405 1.00 0.59 C ATOM 187 O ASN A 14 -3.360 -3.220 -1.950 1.00 0.77 O ATOM 188 CB ASN A 14 -2.040 -0.645 -3.172 1.00 0.37 C ATOM 189 CG ASN A 14 -2.392 0.514 -4.112 1.00 0.32 C ATOM 190 OD1 ASN A 14 -2.524 0.321 -5.306 1.00 0.41 O ATOM 191 ND2 ASN A 14 -2.539 1.718 -3.638 1.00 0.38 N ATOM 0 H ASN A 14 -1.969 0.499 -0.921 1.00 0.39 H new ATOM 0 HA ASN A 14 -4.139 -0.820 -2.565 1.00 0.46 H new ATOM 0 HB2 ASN A 14 -1.088 -0.447 -2.680 1.00 0.37 H new ATOM 0 HB3 ASN A 14 -1.918 -1.564 -3.745 1.00 0.37 H new ATOM 0 HD21 ASN A 14 -2.763 2.490 -4.266 1.00 0.38 H new ATOM 0 HD22 ASN A 14 -2.430 1.889 -2.638 1.00 0.38 H new ATOM 198 N CYS A 15 -2.521 -2.191 -0.186 1.00 0.54 N ATOM 199 CA CYS A 15 -2.369 -3.476 0.573 1.00 0.66 C ATOM 200 C CYS A 15 -3.682 -3.820 1.285 1.00 0.80 C ATOM 201 O CYS A 15 -4.002 -3.242 2.307 1.00 0.85 O ATOM 202 CB CYS A 15 -1.265 -3.223 1.607 1.00 0.60 C ATOM 203 SG CYS A 15 0.346 -3.234 0.784 1.00 0.55 S ATOM 0 H CYS A 15 -2.218 -1.357 0.317 1.00 0.54 H new ATOM 0 HA CYS A 15 -2.121 -4.307 -0.087 1.00 0.66 H new ATOM 0 HB2 CYS A 15 -1.427 -2.265 2.100 1.00 0.60 H new ATOM 0 HB3 CYS A 15 -1.295 -3.989 2.382 1.00 0.60 H new ATOM 208 N CYS A 16 -4.437 -4.763 0.767 1.00 0.92 N ATOM 209 CA CYS A 16 -5.732 -5.150 1.423 1.00 1.07 C ATOM 210 C CYS A 16 -5.515 -5.416 2.912 1.00 1.15 C ATOM 211 O CYS A 16 -6.349 -5.098 3.735 1.00 1.24 O ATOM 212 CB CYS A 16 -6.182 -6.435 0.720 1.00 1.20 C ATOM 213 SG CYS A 16 -6.403 -6.123 -1.049 1.00 1.27 S ATOM 0 H CYS A 16 -4.213 -5.282 -0.082 1.00 0.92 H new ATOM 0 HA CYS A 16 -6.477 -4.358 1.340 1.00 1.07 H new ATOM 0 HB2 CYS A 16 -5.441 -7.221 0.870 1.00 1.20 H new ATOM 0 HB3 CYS A 16 -7.116 -6.790 1.155 1.00 1.20 H new ATOM 218 N VAL A 17 -4.397 -5.994 3.256 1.00 1.12 N ATOM 219 CA VAL A 17 -4.113 -6.280 4.698 1.00 1.19 C ATOM 220 C VAL A 17 -2.683 -5.855 5.062 1.00 1.05 C ATOM 221 O VAL A 17 -1.925 -6.615 5.633 1.00 1.11 O ATOM 222 CB VAL A 17 -4.299 -7.798 4.867 1.00 1.37 C ATOM 223 CG1 VAL A 17 -5.772 -8.164 4.666 1.00 1.55 C ATOM 224 CG2 VAL A 17 -3.451 -8.556 3.839 1.00 1.40 C ATOM 0 H VAL A 17 -3.667 -6.282 2.605 1.00 1.12 H new ATOM 0 HA VAL A 17 -4.778 -5.724 5.359 1.00 1.19 H new ATOM 0 HB VAL A 17 -3.981 -8.077 5.872 1.00 1.37 H new ATOM 0 HG11 VAL A 17 -5.899 -9.240 4.787 1.00 1.55 H new ATOM 0 HG12 VAL A 17 -6.381 -7.642 5.404 1.00 1.55 H new ATOM 0 HG13 VAL A 17 -6.086 -7.871 3.664 1.00 1.55 H new ATOM 0 HG21 VAL A 17 -3.593 -9.629 3.971 1.00 1.40 H new ATOM 0 HG22 VAL A 17 -3.758 -8.270 2.833 1.00 1.40 H new ATOM 0 HG23 VAL A 17 -2.399 -8.309 3.982 1.00 1.40 H new ATOM 234 N GLY A 18 -2.306 -4.640 4.744 1.00 0.89 N ATOM 235 CA GLY A 18 -0.919 -4.183 5.085 1.00 0.76 C ATOM 236 C GLY A 18 -0.864 -2.655 5.207 1.00 0.65 C ATOM 237 O GLY A 18 -1.497 -1.941 4.451 1.00 0.68 O ATOM 0 H GLY A 18 -2.889 -3.951 4.269 1.00 0.89 H new ATOM 0 HA2 GLY A 18 -0.601 -4.639 6.023 1.00 0.76 H new ATOM 0 HA3 GLY A 18 -0.222 -4.516 4.316 1.00 0.76 H new ATOM 241 N THR A 19 -0.093 -2.149 6.142 1.00 0.58 N ATOM 242 CA THR A 19 0.029 -0.661 6.311 1.00 0.55 C ATOM 243 C THR A 19 0.599 -0.050 5.032 1.00 0.40 C ATOM 244 O THR A 19 1.587 -0.523 4.502 1.00 0.40 O ATOM 245 CB THR A 19 0.997 -0.448 7.486 1.00 0.58 C ATOM 246 OG1 THR A 19 1.927 -1.522 7.548 1.00 0.79 O ATOM 247 CG2 THR A 19 0.212 -0.391 8.795 1.00 0.82 C ATOM 0 H THR A 19 0.459 -2.702 6.798 1.00 0.58 H new ATOM 0 HA THR A 19 -0.934 -0.189 6.505 1.00 0.55 H new ATOM 0 HB THR A 19 1.533 0.489 7.337 1.00 0.58 H new ATOM 0 HG1 THR A 19 2.542 -1.379 8.298 1.00 0.79 H new ATOM 0 HG21 THR A 19 0.901 -0.240 9.626 1.00 0.82 H new ATOM 0 HG22 THR A 19 -0.498 0.435 8.758 1.00 0.82 H new ATOM 0 HG23 THR A 19 -0.328 -1.327 8.937 1.00 0.82 H new ATOM 255 N CYS A 20 -0.029 0.972 4.510 1.00 0.45 N ATOM 256 CA CYS A 20 0.473 1.573 3.234 1.00 0.37 C ATOM 257 C CYS A 20 0.856 3.057 3.370 1.00 0.49 C ATOM 258 O CYS A 20 1.020 3.725 2.372 1.00 0.54 O ATOM 259 CB CYS A 20 -0.702 1.430 2.271 1.00 0.41 C ATOM 260 SG CYS A 20 -0.125 0.699 0.729 1.00 0.30 S ATOM 0 H CYS A 20 -0.859 1.414 4.905 1.00 0.45 H new ATOM 0 HA CYS A 20 1.384 1.074 2.905 1.00 0.37 H new ATOM 0 HB2 CYS A 20 -1.477 0.805 2.715 1.00 0.41 H new ATOM 0 HB3 CYS A 20 -1.150 2.405 2.079 1.00 0.41 H new ATOM 265 N ALA A 21 0.995 3.567 4.582 1.00 0.61 N ATOM 266 CA ALA A 21 1.362 5.023 4.802 1.00 0.77 C ATOM 267 C ALA A 21 2.014 5.662 3.558 1.00 0.78 C ATOM 268 O ALA A 21 1.479 6.583 2.974 1.00 0.89 O ATOM 269 CB ALA A 21 2.348 5.001 5.975 1.00 0.83 C ATOM 0 H ALA A 21 0.869 3.032 5.441 1.00 0.61 H new ATOM 0 HA ALA A 21 0.476 5.625 5.002 1.00 0.77 H new ATOM 0 HB1 ALA A 21 2.666 6.019 6.202 1.00 0.83 H new ATOM 0 HB2 ALA A 21 1.863 4.569 6.850 1.00 0.83 H new ATOM 0 HB3 ALA A 21 3.217 4.400 5.708 1.00 0.83 H new ATOM 275 N PHE A 22 3.159 5.174 3.157 1.00 0.71 N ATOM 276 CA PHE A 22 3.849 5.733 1.947 1.00 0.80 C ATOM 277 C PHE A 22 4.402 4.597 1.057 1.00 0.69 C ATOM 278 O PHE A 22 5.182 4.831 0.152 1.00 0.78 O ATOM 279 CB PHE A 22 4.989 6.587 2.508 1.00 0.99 C ATOM 280 CG PHE A 22 4.922 7.979 1.904 1.00 1.17 C ATOM 281 CD1 PHE A 22 5.445 8.219 0.624 1.00 1.51 C ATOM 282 CD2 PHE A 22 4.335 9.031 2.620 1.00 1.32 C ATOM 283 CE1 PHE A 22 5.383 9.503 0.068 1.00 1.74 C ATOM 284 CE2 PHE A 22 4.275 10.314 2.063 1.00 1.53 C ATOM 285 CZ PHE A 22 4.797 10.550 0.787 1.00 1.65 C ATOM 0 H PHE A 22 3.652 4.408 3.616 1.00 0.71 H new ATOM 0 HA PHE A 22 3.172 6.312 1.319 1.00 0.80 H new ATOM 0 HB2 PHE A 22 4.913 6.646 3.594 1.00 0.99 H new ATOM 0 HB3 PHE A 22 5.950 6.126 2.280 1.00 0.99 H new ATOM 0 HD1 PHE A 22 5.896 7.412 0.066 1.00 1.51 H new ATOM 0 HD2 PHE A 22 3.928 8.851 3.604 1.00 1.32 H new ATOM 0 HE1 PHE A 22 5.788 9.685 -0.917 1.00 1.74 H new ATOM 0 HE2 PHE A 22 3.825 11.123 2.619 1.00 1.53 H new ATOM 0 HZ PHE A 22 4.748 11.540 0.357 1.00 1.65 H new ATOM 295 N ILE A 23 3.993 3.370 1.305 1.00 0.53 N ATOM 296 CA ILE A 23 4.477 2.202 0.483 1.00 0.48 C ATOM 297 C ILE A 23 3.631 0.964 0.815 1.00 0.32 C ATOM 298 O ILE A 23 3.045 0.878 1.874 1.00 0.34 O ATOM 299 CB ILE A 23 5.960 1.939 0.850 1.00 0.60 C ATOM 300 CG1 ILE A 23 6.416 2.808 2.035 1.00 0.69 C ATOM 301 CG2 ILE A 23 6.839 2.250 -0.365 1.00 0.77 C ATOM 302 CD1 ILE A 23 7.683 2.209 2.652 1.00 0.81 C ATOM 0 H ILE A 23 3.339 3.124 2.048 1.00 0.53 H new ATOM 0 HA ILE A 23 4.386 2.417 -0.582 1.00 0.48 H new ATOM 0 HB ILE A 23 6.056 0.893 1.140 1.00 0.60 H new ATOM 0 HG12 ILE A 23 6.609 3.827 1.699 1.00 0.69 H new ATOM 0 HG13 ILE A 23 5.626 2.864 2.784 1.00 0.69 H new ATOM 0 HG21 ILE A 23 7.884 2.067 -0.114 1.00 0.77 H new ATOM 0 HG22 ILE A 23 6.548 1.610 -1.198 1.00 0.77 H new ATOM 0 HG23 ILE A 23 6.711 3.295 -0.649 1.00 0.77 H new ATOM 0 HD11 ILE A 23 8.005 2.825 3.491 1.00 0.81 H new ATOM 0 HD12 ILE A 23 7.474 1.198 3.003 1.00 0.81 H new ATOM 0 HD13 ILE A 23 8.473 2.176 1.901 1.00 0.81 H new ATOM 314 N CYS A 24 3.559 0.005 -0.077 1.00 0.36 N ATOM 315 CA CYS A 24 2.734 -1.218 0.205 1.00 0.33 C ATOM 316 C CYS A 24 3.619 -2.437 0.501 1.00 0.44 C ATOM 317 O CYS A 24 4.503 -2.771 -0.267 1.00 0.57 O ATOM 318 CB CYS A 24 1.915 -1.446 -1.069 1.00 0.39 C ATOM 319 SG CYS A 24 0.202 -1.797 -0.627 1.00 0.41 S ATOM 0 H CYS A 24 4.031 0.013 -0.981 1.00 0.36 H new ATOM 0 HA CYS A 24 2.105 -1.081 1.085 1.00 0.33 H new ATOM 0 HB2 CYS A 24 1.964 -0.564 -1.708 1.00 0.39 H new ATOM 0 HB3 CYS A 24 2.332 -2.276 -1.639 1.00 0.39 H new ATOM 324 N ILE A 25 3.371 -3.107 1.608 1.00 0.43 N ATOM 325 CA ILE A 25 4.177 -4.319 1.968 1.00 0.56 C ATOM 326 C ILE A 25 3.243 -5.533 2.156 1.00 0.66 C ATOM 327 O ILE A 25 3.253 -6.193 3.181 1.00 0.73 O ATOM 328 CB ILE A 25 4.888 -3.959 3.285 1.00 0.52 C ATOM 329 CG1 ILE A 25 5.675 -2.654 3.116 1.00 0.51 C ATOM 330 CG2 ILE A 25 5.861 -5.077 3.670 1.00 0.68 C ATOM 331 CD1 ILE A 25 5.166 -1.617 4.121 1.00 0.78 C ATOM 0 H ILE A 25 2.642 -2.863 2.278 1.00 0.43 H new ATOM 0 HA ILE A 25 4.894 -4.588 1.192 1.00 0.56 H new ATOM 0 HB ILE A 25 4.137 -3.836 4.066 1.00 0.52 H new ATOM 0 HG12 ILE A 25 6.738 -2.835 3.272 1.00 0.51 H new ATOM 0 HG13 ILE A 25 5.561 -2.277 2.099 1.00 0.51 H new ATOM 0 HG21 ILE A 25 6.362 -4.818 4.603 1.00 0.68 H new ATOM 0 HG22 ILE A 25 5.311 -6.009 3.800 1.00 0.68 H new ATOM 0 HG23 ILE A 25 6.603 -5.201 2.882 1.00 0.68 H new ATOM 0 HD11 ILE A 25 5.725 -0.689 4.001 1.00 0.78 H new ATOM 0 HD12 ILE A 25 4.107 -1.428 3.944 1.00 0.78 H new ATOM 0 HD13 ILE A 25 5.303 -1.995 5.134 1.00 0.78 H new ATOM 343 N GLU A 26 2.431 -5.825 1.171 1.00 0.74 N ATOM 344 CA GLU A 26 1.489 -6.984 1.279 1.00 0.88 C ATOM 345 C GLU A 26 1.931 -8.128 0.356 1.00 1.10 C ATOM 346 O GLU A 26 3.120 -8.356 0.138 1.00 1.15 O ATOM 347 CB GLU A 26 0.129 -6.419 0.845 1.00 0.98 C ATOM 348 CG GLU A 26 -0.811 -7.554 0.418 1.00 1.04 C ATOM 349 CD GLU A 26 -2.222 -7.005 0.197 1.00 1.03 C ATOM 350 OE1 GLU A 26 -2.450 -6.401 -0.840 1.00 1.02 O ATOM 351 OE2 GLU A 26 -3.053 -7.199 1.068 1.00 1.18 O ATOM 0 H GLU A 26 2.379 -5.309 0.293 1.00 0.74 H new ATOM 0 HA GLU A 26 1.456 -7.402 2.285 1.00 0.88 H new ATOM 0 HB2 GLU A 26 -0.318 -5.858 1.666 1.00 0.98 H new ATOM 0 HB3 GLU A 26 0.265 -5.721 0.019 1.00 0.98 H new ATOM 0 HG2 GLU A 26 -0.444 -8.017 -0.498 1.00 1.04 H new ATOM 0 HG3 GLU A 26 -0.829 -8.330 1.183 1.00 1.04 H new HETATM 358 N NH2 A 27 0.973 -8.920 -0.243 1.00 0.00 N TER 361 NH2 A 27