USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 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 Single : A 1 CYS N :NH3+ -149:sc= 0.497 (180deg=0.119) USER MOD Single : A 4 HIS : no HD1:sc= -0.155 X(o=-0.15,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.403 X(o=-0.4,f=-0.0027) USER MOD Single : A 14 GLN : amide:sc= -0.263 X(o=-0.26,f=-0.06) USER MOD Single : A 22 THR OG1 : rot 29:sc= 0.00112 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.677 -0.337 0.032 1.00 4.22 N ATOM 2 CA CYS A 1 2.374 -0.352 -1.248 1.00 51.45 C ATOM 3 C CYS A 1 1.431 0.032 -2.385 1.00 75.41 C ATOM 4 O CYS A 1 1.128 -0.784 -3.256 1.00 65.43 O ATOM 5 CB CYS A 1 2.972 -1.735 -1.512 1.00 33.13 C ATOM 6 SG CYS A 1 1.818 -3.113 -1.212 1.00 2.23 S ATOM 0 H1 CYS A 1 2.343 -0.077 0.787 1.00 4.22 H new ATOM 0 H2 CYS A 1 0.904 0.358 -0.002 1.00 4.22 H new ATOM 0 H3 CYS A 1 1.286 -1.281 0.225 1.00 4.22 H new ATOM 0 HA CYS A 1 3.179 0.381 -1.203 1.00 51.45 H new ATOM 0 HB2 CYS A 1 3.314 -1.780 -2.546 1.00 33.13 H new ATOM 0 HB3 CYS A 1 3.850 -1.866 -0.880 1.00 33.13 H new ATOM 11 N ILE A 2 0.969 1.278 -2.369 1.00 24.30 N ATOM 12 CA ILE A 2 0.062 1.769 -3.398 1.00 40.24 C ATOM 13 C ILE A 2 -1.263 1.015 -3.369 1.00 12.43 C ATOM 14 O ILE A 2 -1.318 -0.177 -3.669 1.00 3.23 O ATOM 15 CB ILE A 2 0.681 1.641 -4.803 1.00 23.23 C ATOM 16 CG1 ILE A 2 2.024 2.371 -4.860 1.00 44.43 C ATOM 17 CG2 ILE A 2 -0.272 2.189 -5.854 1.00 42.30 C ATOM 18 CD1 ILE A 2 1.914 3.859 -4.612 1.00 50.52 C ATOM 0 H ILE A 2 1.208 1.965 -1.654 1.00 24.30 H new ATOM 0 HA ILE A 2 -0.117 2.822 -3.183 1.00 40.24 H new ATOM 0 HB ILE A 2 0.853 0.586 -5.014 1.00 23.23 H new ATOM 0 HG12 ILE A 2 2.696 1.936 -4.120 1.00 44.43 H new ATOM 0 HG13 ILE A 2 2.477 2.206 -5.838 1.00 44.43 H new ATOM 0 HG21 ILE A 2 0.180 2.091 -6.841 1.00 42.30 H new ATOM 0 HG22 ILE A 2 -1.206 1.628 -5.826 1.00 42.30 H new ATOM 0 HG23 ILE A 2 -0.473 3.241 -5.650 1.00 42.30 H new ATOM 0 HD11 ILE A 2 2.904 4.311 -4.668 1.00 50.52 H new ATOM 0 HD12 ILE A 2 1.268 4.307 -5.367 1.00 50.52 H new ATOM 0 HD13 ILE A 2 1.491 4.033 -3.623 1.00 50.52 H new ATOM 30 N ALA A 3 -2.330 1.720 -3.006 1.00 73.13 N ATOM 31 CA ALA A 3 -3.657 1.119 -2.941 1.00 65.42 C ATOM 32 C ALA A 3 -4.076 0.566 -4.299 1.00 61.40 C ATOM 33 O ALA A 3 -3.524 0.945 -5.332 1.00 64.34 O ATOM 34 CB ALA A 3 -4.674 2.136 -2.447 1.00 3.34 C ATOM 0 H ALA A 3 -2.301 2.708 -2.753 1.00 73.13 H new ATOM 0 HA ALA A 3 -3.618 0.289 -2.236 1.00 65.42 H new ATOM 0 HB1 ALA A 3 -5.660 1.673 -2.404 1.00 3.34 H new ATOM 0 HB2 ALA A 3 -4.391 2.480 -1.452 1.00 3.34 H new ATOM 0 HB3 ALA A 3 -4.701 2.985 -3.130 1.00 3.34 H new ATOM 40 N HIS A 4 -5.055 -0.333 -4.290 1.00 72.21 N ATOM 41 CA HIS A 4 -5.548 -0.939 -5.522 1.00 15.30 C ATOM 42 C HIS A 4 -5.880 0.131 -6.558 1.00 73.01 C ATOM 43 O HIS A 4 -6.723 0.997 -6.323 1.00 13.04 O ATOM 44 CB HIS A 4 -6.786 -1.790 -5.237 1.00 22.33 C ATOM 45 CG HIS A 4 -6.500 -3.259 -5.169 1.00 4.23 C ATOM 46 ND1 HIS A 4 -5.769 -3.837 -4.152 1.00 12.10 N ATOM 47 CD2 HIS A 4 -6.852 -4.269 -5.998 1.00 44.33 C ATOM 48 CE1 HIS A 4 -5.683 -5.139 -4.360 1.00 1.40 C ATOM 49 NE2 HIS A 4 -6.332 -5.427 -5.474 1.00 2.52 N ATOM 0 H HIS A 4 -5.523 -0.658 -3.444 1.00 72.21 H new ATOM 0 HA HIS A 4 -4.762 -1.578 -5.924 1.00 15.30 H new ATOM 0 HB2 HIS A 4 -7.227 -1.470 -4.293 1.00 22.33 H new ATOM 0 HB3 HIS A 4 -7.529 -1.608 -6.014 1.00 22.33 H new ATOM 0 HD2 HIS A 4 -7.434 -4.181 -6.904 1.00 44.33 H new ATOM 0 HE1 HIS A 4 -5.169 -5.847 -3.727 1.00 1.40 H new ATOM 0 HE2 HIS A 4 -6.431 -6.358 -5.879 1.00 2.52 H new ATOM 57 N TYR A 5 -5.212 0.065 -7.704 1.00 70.01 N ATOM 58 CA TYR A 5 -5.434 1.030 -8.775 1.00 23.42 C ATOM 59 C TYR A 5 -5.107 2.445 -8.309 1.00 50.20 C ATOM 60 O TYR A 5 -5.760 3.409 -8.708 1.00 62.50 O ATOM 61 CB TYR A 5 -6.883 0.962 -9.259 1.00 31.32 C ATOM 62 CG TYR A 5 -7.431 -0.445 -9.335 1.00 30.55 C ATOM 63 CD1 TYR A 5 -6.657 -1.487 -9.831 1.00 72.23 C ATOM 64 CD2 TYR A 5 -8.722 -0.733 -8.910 1.00 73.34 C ATOM 65 CE1 TYR A 5 -7.154 -2.774 -9.903 1.00 63.51 C ATOM 66 CE2 TYR A 5 -9.226 -2.018 -8.977 1.00 55.31 C ATOM 67 CZ TYR A 5 -8.439 -3.035 -9.474 1.00 45.33 C ATOM 68 OH TYR A 5 -8.938 -4.315 -9.544 1.00 24.23 O ATOM 0 H TYR A 5 -4.512 -0.646 -7.916 1.00 70.01 H new ATOM 0 HA TYR A 5 -4.770 0.777 -9.602 1.00 23.42 H new ATOM 0 HB2 TYR A 5 -7.509 1.551 -8.589 1.00 31.32 H new ATOM 0 HB3 TYR A 5 -6.950 1.423 -10.245 1.00 31.32 H new ATOM 0 HD1 TYR A 5 -5.650 -1.287 -10.166 1.00 72.23 H new ATOM 0 HD2 TYR A 5 -9.342 0.061 -8.521 1.00 73.34 H new ATOM 0 HE1 TYR A 5 -6.540 -3.572 -10.293 1.00 63.51 H new ATOM 0 HE2 TYR A 5 -10.232 -2.225 -8.642 1.00 55.31 H new ATOM 0 HH TYR A 5 -9.856 -4.327 -9.201 1.00 24.23 H new ATOM 78 N GLY A 6 -4.090 2.562 -7.461 1.00 5.20 N ATOM 79 CA GLY A 6 -3.692 3.863 -6.954 1.00 71.32 C ATOM 80 C GLY A 6 -2.589 4.494 -7.780 1.00 51.41 C ATOM 81 O GLY A 6 -1.915 3.814 -8.554 1.00 2.33 O ATOM 0 H GLY A 6 -3.534 1.779 -7.116 1.00 5.20 H new ATOM 0 HA2 GLY A 6 -4.558 4.525 -6.943 1.00 71.32 H new ATOM 0 HA3 GLY A 6 -3.356 3.760 -5.922 1.00 71.32 H new ATOM 85 N LYS A 7 -2.405 5.800 -7.618 1.00 2.30 N ATOM 86 CA LYS A 7 -1.376 6.526 -8.355 1.00 34.55 C ATOM 87 C LYS A 7 0.016 6.143 -7.863 1.00 42.53 C ATOM 88 O LYS A 7 0.198 5.784 -6.700 1.00 4.33 O ATOM 89 CB LYS A 7 -1.584 8.035 -8.209 1.00 31.34 C ATOM 90 CG LYS A 7 -1.695 8.765 -9.536 1.00 31.50 C ATOM 91 CD LYS A 7 -0.414 9.510 -9.871 1.00 72.15 C ATOM 92 CE LYS A 7 -0.165 10.654 -8.901 1.00 24.02 C ATOM 93 NZ LYS A 7 0.685 11.718 -9.504 1.00 71.12 N ATOM 0 H LYS A 7 -2.955 6.378 -6.983 1.00 2.30 H new ATOM 0 HA LYS A 7 -1.458 6.255 -9.408 1.00 34.55 H new ATOM 0 HB2 LYS A 7 -2.489 8.214 -7.629 1.00 31.34 H new ATOM 0 HB3 LYS A 7 -0.753 8.455 -7.642 1.00 31.34 H new ATOM 0 HG2 LYS A 7 -1.919 8.050 -10.328 1.00 31.50 H new ATOM 0 HG3 LYS A 7 -2.527 9.469 -9.497 1.00 31.50 H new ATOM 0 HD2 LYS A 7 0.428 8.818 -9.844 1.00 72.15 H new ATOM 0 HD3 LYS A 7 -0.474 9.900 -10.887 1.00 72.15 H new ATOM 0 HE2 LYS A 7 -1.119 11.082 -8.592 1.00 24.02 H new ATOM 0 HE3 LYS A 7 0.317 10.270 -8.002 1.00 24.02 H new ATOM 0 HZ1 LYS A 7 0.831 12.480 -8.811 1.00 71.12 H new ATOM 0 HZ2 LYS A 7 1.605 11.315 -9.775 1.00 71.12 H new ATOM 0 HZ3 LYS A 7 0.213 12.103 -10.347 1.00 71.12 H new ATOM 107 N CYS A 8 0.997 6.225 -8.757 1.00 34.53 N ATOM 108 CA CYS A 8 2.373 5.889 -8.414 1.00 63.55 C ATOM 109 C CYS A 8 3.291 7.093 -8.605 1.00 13.12 C ATOM 110 O CYS A 8 3.044 7.945 -9.459 1.00 3.35 O ATOM 111 CB CYS A 8 2.863 4.720 -9.272 1.00 23.11 C ATOM 112 SG CYS A 8 3.284 3.225 -8.320 1.00 65.21 S ATOM 0 H CYS A 8 0.864 6.521 -9.724 1.00 34.53 H new ATOM 0 HA CYS A 8 2.399 5.597 -7.364 1.00 63.55 H new ATOM 0 HB2 CYS A 8 2.092 4.469 -10.000 1.00 23.11 H new ATOM 0 HB3 CYS A 8 3.741 5.039 -9.835 1.00 23.11 H new ATOM 117 N ASP A 9 4.349 7.156 -7.804 1.00 53.10 N ATOM 118 CA ASP A 9 5.304 8.255 -7.885 1.00 21.15 C ATOM 119 C ASP A 9 6.223 8.089 -9.091 1.00 73.01 C ATOM 120 O ASP A 9 6.727 9.068 -9.639 1.00 62.03 O ATOM 121 CB ASP A 9 6.135 8.332 -6.602 1.00 75.24 C ATOM 122 CG ASP A 9 6.739 9.705 -6.386 1.00 12.24 C ATOM 123 OD1 ASP A 9 5.974 10.653 -6.112 1.00 13.13 O ATOM 124 OD2 ASP A 9 7.977 9.832 -6.491 1.00 10.44 O ATOM 0 H ASP A 9 4.567 6.459 -7.092 1.00 53.10 H new ATOM 0 HA ASP A 9 4.744 9.183 -8.003 1.00 21.15 H new ATOM 0 HB2 ASP A 9 5.506 8.077 -5.749 1.00 75.24 H new ATOM 0 HB3 ASP A 9 6.932 7.590 -6.644 1.00 75.24 H new ATOM 129 N GLY A 10 6.436 6.842 -9.499 1.00 63.41 N ATOM 130 CA GLY A 10 7.295 6.570 -10.637 1.00 51.00 C ATOM 131 C GLY A 10 8.446 5.648 -10.288 1.00 30.32 C ATOM 132 O GLY A 10 8.439 4.471 -10.650 1.00 35.34 O ATOM 0 H GLY A 10 6.029 6.015 -9.062 1.00 63.41 H new ATOM 0 HA2 GLY A 10 6.704 6.122 -11.435 1.00 51.00 H new ATOM 0 HA3 GLY A 10 7.690 7.510 -11.022 1.00 51.00 H new ATOM 136 N ILE A 11 9.438 6.183 -9.584 1.00 62.44 N ATOM 137 CA ILE A 11 10.601 5.399 -9.187 1.00 44.13 C ATOM 138 C ILE A 11 10.205 4.263 -8.251 1.00 21.23 C ATOM 139 O ILE A 11 10.987 3.343 -8.009 1.00 4.23 O ATOM 140 CB ILE A 11 11.660 6.276 -8.493 1.00 65.22 C ATOM 141 CG1 ILE A 11 13.054 5.957 -9.037 1.00 65.43 C ATOM 142 CG2 ILE A 11 11.614 6.070 -6.987 1.00 30.44 C ATOM 143 CD1 ILE A 11 13.450 4.506 -8.873 1.00 33.21 C ATOM 0 H ILE A 11 9.460 7.155 -9.277 1.00 62.44 H new ATOM 0 HA ILE A 11 11.027 4.982 -10.099 1.00 44.13 H new ATOM 0 HB ILE A 11 11.439 7.322 -8.704 1.00 65.22 H new ATOM 0 HG12 ILE A 11 13.091 6.218 -10.095 1.00 65.43 H new ATOM 0 HG13 ILE A 11 13.786 6.585 -8.528 1.00 65.43 H new ATOM 0 HG21 ILE A 11 12.368 6.697 -6.511 1.00 30.44 H new ATOM 0 HG22 ILE A 11 10.627 6.342 -6.613 1.00 30.44 H new ATOM 0 HG23 ILE A 11 11.814 5.023 -6.757 1.00 30.44 H new ATOM 0 HD11 ILE A 11 14.449 4.353 -9.281 1.00 33.21 H new ATOM 0 HD12 ILE A 11 13.446 4.245 -7.815 1.00 33.21 H new ATOM 0 HD13 ILE A 11 12.740 3.873 -9.405 1.00 33.21 H new ATOM 155 N ILE A 12 8.985 4.332 -7.728 1.00 44.41 N ATOM 156 CA ILE A 12 8.484 3.308 -6.820 1.00 63.15 C ATOM 157 C ILE A 12 7.812 2.175 -7.588 1.00 32.30 C ATOM 158 O ILE A 12 6.596 2.174 -7.774 1.00 72.14 O ATOM 159 CB ILE A 12 7.481 3.894 -5.809 1.00 24.30 C ATOM 160 CG1 ILE A 12 6.905 2.783 -4.928 1.00 1.51 C ATOM 161 CG2 ILE A 12 6.368 4.633 -6.535 1.00 54.11 C ATOM 162 CD1 ILE A 12 6.428 3.270 -3.577 1.00 41.24 C ATOM 0 H ILE A 12 8.325 5.087 -7.918 1.00 44.41 H new ATOM 0 HA ILE A 12 9.345 2.916 -6.279 1.00 63.15 H new ATOM 0 HB ILE A 12 8.005 4.605 -5.169 1.00 24.30 H new ATOM 0 HG12 ILE A 12 6.073 2.311 -5.450 1.00 1.51 H new ATOM 0 HG13 ILE A 12 7.665 2.016 -4.781 1.00 1.51 H new ATOM 0 HG21 ILE A 12 5.667 5.041 -5.807 1.00 54.11 H new ATOM 0 HG22 ILE A 12 6.794 5.445 -7.124 1.00 54.11 H new ATOM 0 HG23 ILE A 12 5.844 3.943 -7.196 1.00 54.11 H new ATOM 0 HD11 ILE A 12 6.032 2.430 -3.006 1.00 41.24 H new ATOM 0 HD12 ILE A 12 7.262 3.716 -3.036 1.00 41.24 H new ATOM 0 HD13 ILE A 12 5.645 4.016 -3.715 1.00 41.24 H new ATOM 174 N ASN A 13 8.612 1.210 -8.030 1.00 21.25 N ATOM 175 CA ASN A 13 8.094 0.069 -8.776 1.00 42.01 C ATOM 176 C ASN A 13 7.614 -1.027 -7.830 1.00 70.41 C ATOM 177 O ASN A 13 7.255 -2.121 -8.265 1.00 22.54 O ATOM 178 CB ASN A 13 9.170 -0.485 -9.713 1.00 11.14 C ATOM 179 CG ASN A 13 9.524 0.484 -10.824 1.00 10.52 C ATOM 180 OD1 ASN A 13 9.192 0.260 -11.988 1.00 21.22 O ATOM 181 ND2 ASN A 13 10.202 1.570 -10.468 1.00 72.33 N ATOM 0 H ASN A 13 9.621 1.195 -7.884 1.00 21.25 H new ATOM 0 HA ASN A 13 7.245 0.409 -9.369 1.00 42.01 H new ATOM 0 HB2 ASN A 13 10.066 -0.716 -9.137 1.00 11.14 H new ATOM 0 HB3 ASN A 13 8.821 -1.421 -10.149 1.00 11.14 H new ATOM 0 HD21 ASN A 13 10.468 2.259 -11.172 1.00 72.33 H new ATOM 0 HD22 ASN A 13 10.456 1.715 -9.491 1.00 72.33 H new ATOM 188 N GLN A 14 7.610 -0.725 -6.536 1.00 10.11 N ATOM 189 CA GLN A 14 7.174 -1.685 -5.529 1.00 12.01 C ATOM 190 C GLN A 14 5.655 -1.679 -5.393 1.00 72.43 C ATOM 191 O GLN A 14 5.113 -1.242 -4.378 1.00 1.04 O ATOM 192 CB GLN A 14 7.819 -1.369 -4.179 1.00 4.53 C ATOM 193 CG GLN A 14 9.319 -1.616 -4.148 1.00 70.04 C ATOM 194 CD GLN A 14 10.118 -0.413 -4.609 1.00 25.13 C ATOM 195 OE1 GLN A 14 10.405 0.493 -3.826 1.00 24.24 O ATOM 196 NE2 GLN A 14 10.483 -0.398 -5.885 1.00 44.24 N ATOM 0 H GLN A 14 7.904 0.177 -6.160 1.00 10.11 H new ATOM 0 HA GLN A 14 7.488 -2.678 -5.850 1.00 12.01 H new ATOM 0 HB2 GLN A 14 7.626 -0.326 -3.929 1.00 4.53 H new ATOM 0 HB3 GLN A 14 7.343 -1.975 -3.408 1.00 4.53 H new ATOM 0 HG2 GLN A 14 9.619 -1.880 -3.134 1.00 70.04 H new ATOM 0 HG3 GLN A 14 9.556 -2.470 -4.783 1.00 70.04 H new ATOM 0 HE21 GLN A 14 10.223 -1.170 -6.499 1.00 44.24 H new ATOM 0 HE22 GLN A 14 11.023 0.386 -6.252 1.00 44.24 H new ATOM 205 N CYS A 15 4.972 -2.168 -6.423 1.00 50.44 N ATOM 206 CA CYS A 15 3.515 -2.219 -6.421 1.00 0.44 C ATOM 207 C CYS A 15 3.021 -3.651 -6.239 1.00 22.01 C ATOM 208 O CYS A 15 3.052 -4.453 -7.173 1.00 34.23 O ATOM 209 CB CYS A 15 2.961 -1.638 -7.723 1.00 40.11 C ATOM 210 SG CYS A 15 1.189 -1.221 -7.657 1.00 31.20 S ATOM 0 H CYS A 15 5.405 -2.535 -7.270 1.00 50.44 H new ATOM 0 HA CYS A 15 3.157 -1.621 -5.583 1.00 0.44 H new ATOM 0 HB2 CYS A 15 3.525 -0.741 -7.977 1.00 40.11 H new ATOM 0 HB3 CYS A 15 3.125 -2.355 -8.527 1.00 40.11 H new ATOM 215 N CYS A 16 2.566 -3.965 -5.031 1.00 22.24 N ATOM 216 CA CYS A 16 2.066 -5.300 -4.725 1.00 13.14 C ATOM 217 C CYS A 16 0.944 -5.693 -5.682 1.00 3.01 C ATOM 218 O CYS A 16 1.082 -6.636 -6.462 1.00 12.41 O ATOM 219 CB CYS A 16 1.563 -5.360 -3.281 1.00 22.32 C ATOM 220 SG CYS A 16 2.775 -4.787 -2.047 1.00 52.32 S ATOM 0 H CYS A 16 2.533 -3.313 -4.247 1.00 22.24 H new ATOM 0 HA CYS A 16 2.888 -6.006 -4.847 1.00 13.14 H new ATOM 0 HB2 CYS A 16 0.661 -4.755 -3.196 1.00 22.32 H new ATOM 0 HB3 CYS A 16 1.281 -6.387 -3.048 1.00 22.32 H new ATOM 225 N ASP A 17 -0.164 -4.964 -5.617 1.00 33.05 N ATOM 226 CA ASP A 17 -1.309 -5.235 -6.478 1.00 14.11 C ATOM 227 C ASP A 17 -1.808 -3.953 -7.139 1.00 24.34 C ATOM 228 O ASP A 17 -1.519 -2.843 -6.692 1.00 14.13 O ATOM 229 CB ASP A 17 -2.438 -5.881 -5.673 1.00 54.24 C ATOM 230 CG ASP A 17 -2.415 -5.474 -4.213 1.00 41.11 C ATOM 231 OD1 ASP A 17 -2.709 -4.296 -3.921 1.00 62.01 O ATOM 232 OD2 ASP A 17 -2.102 -6.333 -3.362 1.00 63.14 O ATOM 0 H ASP A 17 -0.294 -4.181 -4.977 1.00 33.05 H new ATOM 0 HA ASP A 17 -0.989 -5.925 -7.259 1.00 14.11 H new ATOM 0 HB2 ASP A 17 -3.397 -5.602 -6.110 1.00 54.24 H new ATOM 0 HB3 ASP A 17 -2.358 -6.966 -5.746 1.00 54.24 H new ATOM 237 N PRO A 18 -2.573 -4.108 -8.229 1.00 62.23 N ATOM 238 CA PRO A 18 -2.922 -5.425 -8.771 1.00 10.13 C ATOM 239 C PRO A 18 -1.723 -6.133 -9.391 1.00 63.15 C ATOM 240 O PRO A 18 -1.458 -7.299 -9.098 1.00 13.13 O ATOM 241 CB PRO A 18 -3.966 -5.102 -9.843 1.00 31.14 C ATOM 242 CG PRO A 18 -3.669 -3.701 -10.251 1.00 44.33 C ATOM 243 CD PRO A 18 -3.155 -3.010 -9.018 1.00 55.22 C ATOM 0 HA PRO A 18 -3.282 -6.102 -7.996 1.00 10.13 H new ATOM 0 HB2 PRO A 18 -3.889 -5.785 -10.689 1.00 31.14 H new ATOM 0 HB3 PRO A 18 -4.978 -5.194 -9.450 1.00 31.14 H new ATOM 0 HG2 PRO A 18 -2.928 -3.676 -11.050 1.00 44.33 H new ATOM 0 HG3 PRO A 18 -4.564 -3.207 -10.631 1.00 44.33 H new ATOM 0 HD2 PRO A 18 -2.410 -2.253 -9.263 1.00 55.22 H new ATOM 0 HD3 PRO A 18 -3.956 -2.506 -8.476 1.00 55.22 H new ATOM 251 N TRP A 19 -1.001 -5.422 -10.250 1.00 1.33 N ATOM 252 CA TRP A 19 0.171 -5.983 -10.912 1.00 24.25 C ATOM 253 C TRP A 19 1.379 -5.066 -10.751 1.00 33.01 C ATOM 254 O TRP A 19 2.102 -5.143 -9.757 1.00 33.34 O ATOM 255 CB TRP A 19 -0.117 -6.213 -12.396 1.00 44.51 C ATOM 256 CG TRP A 19 -1.138 -7.281 -12.645 1.00 64.20 C ATOM 257 CD1 TRP A 19 -2.475 -7.104 -12.856 1.00 11.41 C ATOM 258 CD2 TRP A 19 -0.903 -8.692 -12.707 1.00 34.31 C ATOM 259 NE1 TRP A 19 -3.087 -8.319 -13.045 1.00 63.51 N ATOM 260 CE2 TRP A 19 -2.144 -9.310 -12.959 1.00 51.34 C ATOM 261 CE3 TRP A 19 0.233 -9.494 -12.576 1.00 25.12 C ATOM 262 CZ2 TRP A 19 -2.277 -10.690 -13.081 1.00 70.34 C ATOM 263 CZ3 TRP A 19 0.100 -10.864 -12.697 1.00 31.21 C ATOM 264 CH2 TRP A 19 -1.147 -11.451 -12.948 1.00 74.13 C ATOM 0 H TRP A 19 -1.207 -4.456 -10.504 1.00 1.33 H new ATOM 0 HA TRP A 19 0.400 -6.939 -10.442 1.00 24.25 H new ATOM 0 HB2 TRP A 19 -0.462 -5.280 -12.840 1.00 44.51 H new ATOM 0 HB3 TRP A 19 0.811 -6.482 -12.901 1.00 44.51 H new ATOM 0 HD1 TRP A 19 -2.978 -6.148 -12.872 1.00 11.41 H new ATOM 0 HE1 TRP A 19 -4.082 -8.461 -13.221 1.00 63.51 H new ATOM 0 HE3 TRP A 19 1.199 -9.051 -12.383 1.00 25.12 H new ATOM 0 HZ2 TRP A 19 -3.238 -11.144 -13.274 1.00 70.34 H new ATOM 0 HZ3 TRP A 19 0.972 -11.493 -12.596 1.00 31.21 H new ATOM 0 HH2 TRP A 19 -1.218 -12.525 -13.038 1.00 74.13 H new ATOM 275 N LEU A 20 1.592 -4.198 -11.734 1.00 32.22 N ATOM 276 CA LEU A 20 2.713 -3.265 -11.701 1.00 34.00 C ATOM 277 C LEU A 20 2.253 -1.850 -12.038 1.00 22.11 C ATOM 278 O LEU A 20 1.189 -1.655 -12.626 1.00 0.21 O ATOM 279 CB LEU A 20 3.799 -3.708 -12.682 1.00 44.11 C ATOM 280 CG LEU A 20 3.310 -4.332 -13.989 1.00 73.03 C ATOM 281 CD1 LEU A 20 2.473 -3.335 -14.776 1.00 60.32 C ATOM 282 CD2 LEU A 20 4.487 -4.818 -14.822 1.00 40.22 C ATOM 0 H LEU A 20 1.003 -4.121 -12.563 1.00 32.22 H new ATOM 0 HA LEU A 20 3.123 -3.263 -10.691 1.00 34.00 H new ATOM 0 HB2 LEU A 20 4.416 -2.843 -12.925 1.00 44.11 H new ATOM 0 HB3 LEU A 20 4.444 -4.428 -12.178 1.00 44.11 H new ATOM 0 HG LEU A 20 2.683 -5.190 -13.747 1.00 73.03 H new ATOM 0 HD11 LEU A 20 2.134 -3.797 -15.703 1.00 60.32 H new ATOM 0 HD12 LEU A 20 1.609 -3.036 -14.182 1.00 60.32 H new ATOM 0 HD13 LEU A 20 3.076 -2.457 -15.007 1.00 60.32 H new ATOM 0 HD21 LEU A 20 4.120 -5.259 -15.749 1.00 40.22 H new ATOM 0 HD22 LEU A 20 5.140 -3.977 -15.055 1.00 40.22 H new ATOM 0 HD23 LEU A 20 5.046 -5.567 -14.260 1.00 40.22 H new ATOM 294 N CYS A 21 3.063 -0.866 -11.664 1.00 3.35 N ATOM 295 CA CYS A 21 2.742 0.532 -11.927 1.00 21.30 C ATOM 296 C CYS A 21 3.241 0.954 -13.306 1.00 74.21 C ATOM 297 O CYS A 21 4.421 0.805 -13.625 1.00 73.42 O ATOM 298 CB CYS A 21 3.359 1.430 -10.853 1.00 32.12 C ATOM 299 SG CYS A 21 2.276 1.724 -9.418 1.00 32.33 S ATOM 0 H CYS A 21 3.948 -1.011 -11.177 1.00 3.35 H new ATOM 0 HA CYS A 21 1.658 0.641 -11.903 1.00 21.30 H new ATOM 0 HB2 CYS A 21 4.288 0.978 -10.507 1.00 32.12 H new ATOM 0 HB3 CYS A 21 3.619 2.389 -11.301 1.00 32.12 H new ATOM 304 N THR A 22 2.333 1.482 -14.121 1.00 51.23 N ATOM 305 CA THR A 22 2.679 1.925 -15.466 1.00 11.31 C ATOM 306 C THR A 22 1.906 3.183 -15.846 1.00 60.14 C ATOM 307 O THR A 22 0.709 3.307 -15.587 1.00 10.33 O ATOM 308 CB THR A 22 2.397 0.828 -16.509 1.00 74.41 C ATOM 309 OG1 THR A 22 3.548 -0.009 -16.664 1.00 23.24 O ATOM 310 CG2 THR A 22 2.024 1.439 -17.851 1.00 43.52 C ATOM 0 H THR A 22 1.352 1.613 -13.873 1.00 51.23 H new ATOM 0 HA THR A 22 3.747 2.145 -15.461 1.00 11.31 H new ATOM 0 HB THR A 22 1.558 0.229 -16.155 1.00 74.41 H new ATOM 0 HG1 THR A 22 4.057 -0.023 -15.827 1.00 23.24 H new ATOM 0 HG21 THR A 22 1.830 0.644 -18.571 1.00 43.52 H new ATOM 0 HG22 THR A 22 1.130 2.051 -17.736 1.00 43.52 H new ATOM 0 HG23 THR A 22 2.845 2.060 -18.209 1.00 43.52 H new ATOM 318 N PRO A 23 2.604 4.139 -16.477 1.00 73.15 N ATOM 319 CA PRO A 23 4.029 4.002 -16.791 1.00 40.14 C ATOM 320 C PRO A 23 4.905 4.050 -15.544 1.00 34.11 C ATOM 321 O PRO A 23 4.442 4.348 -14.442 1.00 71.45 O ATOM 322 CB PRO A 23 4.312 5.209 -17.690 1.00 32.04 C ATOM 323 CG PRO A 23 3.280 6.214 -17.310 1.00 33.11 C ATOM 324 CD PRO A 23 2.055 5.427 -16.933 1.00 11.33 C ATOM 0 HA PRO A 23 4.253 3.043 -17.258 1.00 40.14 H new ATOM 0 HB2 PRO A 23 5.319 5.595 -17.529 1.00 32.04 H new ATOM 0 HB3 PRO A 23 4.237 4.944 -18.745 1.00 32.04 H new ATOM 0 HG2 PRO A 23 3.621 6.828 -16.476 1.00 33.11 H new ATOM 0 HG3 PRO A 23 3.070 6.890 -18.139 1.00 33.11 H new ATOM 0 HD2 PRO A 23 1.486 5.922 -16.146 1.00 11.33 H new ATOM 0 HD3 PRO A 23 1.382 5.299 -17.781 1.00 11.33 H new ATOM 332 N PRO A 24 6.200 3.750 -15.718 1.00 4.34 N ATOM 333 CA PRO A 24 7.168 3.753 -14.616 1.00 40.34 C ATOM 334 C PRO A 24 7.461 5.160 -14.106 1.00 34.15 C ATOM 335 O PRO A 24 8.158 5.335 -13.106 1.00 22.40 O ATOM 336 CB PRO A 24 8.422 3.141 -15.245 1.00 24.02 C ATOM 337 CG PRO A 24 8.294 3.425 -16.701 1.00 54.25 C ATOM 338 CD PRO A 24 6.821 3.386 -17.002 1.00 51.34 C ATOM 0 HA PRO A 24 6.799 3.207 -13.748 1.00 40.34 H new ATOM 0 HB2 PRO A 24 9.328 3.585 -14.833 1.00 24.02 H new ATOM 0 HB3 PRO A 24 8.478 2.069 -15.054 1.00 24.02 H new ATOM 0 HG2 PRO A 24 8.717 4.399 -16.947 1.00 54.25 H new ATOM 0 HG3 PRO A 24 8.833 2.685 -17.292 1.00 54.25 H new ATOM 0 HD2 PRO A 24 6.554 4.089 -17.791 1.00 51.34 H new ATOM 0 HD3 PRO A 24 6.505 2.397 -17.335 1.00 51.34 H new ATOM 346 N ILE A 25 6.923 6.159 -14.797 1.00 1.20 N ATOM 347 CA ILE A 25 7.126 7.550 -14.411 1.00 51.24 C ATOM 348 C ILE A 25 5.972 8.056 -13.552 1.00 4.03 C ATOM 349 O ILE A 25 6.178 8.519 -12.430 1.00 3.45 O ATOM 350 CB ILE A 25 7.270 8.461 -15.645 1.00 11.01 C ATOM 351 CG1 ILE A 25 8.245 7.844 -16.650 1.00 55.43 C ATOM 352 CG2 ILE A 25 7.737 9.847 -15.228 1.00 3.42 C ATOM 353 CD1 ILE A 25 8.417 8.668 -17.908 1.00 30.44 C ATOM 0 H ILE A 25 6.343 6.031 -15.627 1.00 1.20 H new ATOM 0 HA ILE A 25 8.049 7.586 -13.833 1.00 51.24 H new ATOM 0 HB ILE A 25 6.296 8.556 -16.124 1.00 11.01 H new ATOM 0 HG12 ILE A 25 9.216 7.718 -16.172 1.00 55.43 H new ATOM 0 HG13 ILE A 25 7.893 6.849 -16.922 1.00 55.43 H new ATOM 0 HG21 ILE A 25 7.834 10.479 -16.111 1.00 3.42 H new ATOM 0 HG22 ILE A 25 7.009 10.286 -14.545 1.00 3.42 H new ATOM 0 HG23 ILE A 25 8.703 9.771 -14.729 1.00 3.42 H new ATOM 0 HD11 ILE A 25 9.122 8.171 -18.575 1.00 30.44 H new ATOM 0 HD12 ILE A 25 7.455 8.772 -18.409 1.00 30.44 H new ATOM 0 HD13 ILE A 25 8.799 9.655 -17.647 1.00 30.44 H new ATOM 365 N ILE A 26 4.759 7.962 -14.085 1.00 0.31 N ATOM 366 CA ILE A 26 3.572 8.408 -13.365 1.00 64.21 C ATOM 367 C ILE A 26 2.301 7.877 -14.019 1.00 42.23 C ATOM 368 O ILE A 26 2.121 7.989 -15.231 1.00 62.52 O ATOM 369 CB ILE A 26 3.499 9.945 -13.298 1.00 33.43 C ATOM 370 CG1 ILE A 26 4.281 10.566 -14.457 1.00 31.22 C ATOM 371 CG2 ILE A 26 4.034 10.443 -11.963 1.00 73.54 C ATOM 372 CD1 ILE A 26 3.741 10.192 -15.819 1.00 61.54 C ATOM 0 H ILE A 26 4.572 7.581 -15.013 1.00 0.31 H new ATOM 0 HA ILE A 26 3.649 8.012 -12.352 1.00 64.21 H new ATOM 0 HB ILE A 26 2.456 10.249 -13.385 1.00 33.43 H new ATOM 0 HG12 ILE A 26 4.266 11.651 -14.355 1.00 31.22 H new ATOM 0 HG13 ILE A 26 5.323 10.254 -14.390 1.00 31.22 H new ATOM 0 HG21 ILE A 26 3.976 11.531 -11.931 1.00 73.54 H new ATOM 0 HG22 ILE A 26 3.438 10.024 -11.153 1.00 73.54 H new ATOM 0 HG23 ILE A 26 5.072 10.132 -11.848 1.00 73.54 H new ATOM 0 HD11 ILE A 26 4.344 10.668 -16.593 1.00 61.54 H new ATOM 0 HD12 ILE A 26 3.781 9.110 -15.942 1.00 61.54 H new ATOM 0 HD13 ILE A 26 2.708 10.529 -15.906 1.00 61.54 H new ATOM 384 N GLY A 27 1.420 7.301 -13.207 1.00 63.31 N ATOM 385 CA GLY A 27 0.176 6.763 -13.724 1.00 74.14 C ATOM 386 C GLY A 27 -0.612 6.008 -12.672 1.00 24.21 C ATOM 387 O GLY A 27 -0.694 6.437 -11.521 1.00 10.20 O ATOM 0 H GLY A 27 1.546 7.197 -12.200 1.00 63.31 H new ATOM 0 HA2 GLY A 27 -0.434 7.578 -14.115 1.00 74.14 H new ATOM 0 HA3 GLY A 27 0.391 6.097 -14.559 1.00 74.14 H new ATOM 391 N PHE A 28 -1.193 4.880 -13.066 1.00 55.13 N ATOM 392 CA PHE A 28 -1.981 4.065 -12.149 1.00 22.42 C ATOM 393 C PHE A 28 -1.570 2.598 -12.236 1.00 74.52 C ATOM 394 O PHE A 28 -1.287 2.083 -13.319 1.00 14.52 O ATOM 395 CB PHE A 28 -3.473 4.208 -12.457 1.00 64.24 C ATOM 396 CG PHE A 28 -3.979 5.616 -12.326 1.00 74.42 C ATOM 397 CD1 PHE A 28 -4.170 6.184 -11.077 1.00 61.21 C ATOM 398 CD2 PHE A 28 -4.266 6.371 -13.452 1.00 62.53 C ATOM 399 CE1 PHE A 28 -4.636 7.479 -10.953 1.00 2.23 C ATOM 400 CE2 PHE A 28 -4.732 7.666 -13.334 1.00 45.42 C ATOM 401 CZ PHE A 28 -4.918 8.221 -12.083 1.00 1.00 C ATOM 0 H PHE A 28 -1.133 4.509 -14.014 1.00 55.13 H new ATOM 0 HA PHE A 28 -1.792 4.418 -11.135 1.00 22.42 H new ATOM 0 HB2 PHE A 28 -3.662 3.855 -13.471 1.00 64.24 H new ATOM 0 HB3 PHE A 28 -4.038 3.563 -11.784 1.00 64.24 H new ATOM 0 HD1 PHE A 28 -3.952 5.608 -10.190 1.00 61.21 H new ATOM 0 HD2 PHE A 28 -4.124 5.942 -14.433 1.00 62.53 H new ATOM 0 HE1 PHE A 28 -4.780 7.910 -9.973 1.00 2.23 H new ATOM 0 HE2 PHE A 28 -4.951 8.244 -14.220 1.00 45.42 H new ATOM 0 HZ PHE A 28 -5.283 9.233 -11.989 1.00 1.00 H new ATOM 411 N CYS A 29 -1.540 1.929 -11.088 1.00 62.45 N ATOM 412 CA CYS A 29 -1.163 0.521 -11.033 1.00 14.32 C ATOM 413 C CYS A 29 -2.283 -0.363 -11.574 1.00 32.13 C ATOM 414 O CYS A 29 -3.436 -0.251 -11.154 1.00 2.01 O ATOM 415 CB CYS A 29 -0.829 0.118 -9.595 1.00 70.44 C ATOM 416 SG CYS A 29 0.328 -1.284 -9.467 1.00 11.44 S ATOM 0 H CYS A 29 -1.772 2.339 -10.183 1.00 62.45 H new ATOM 0 HA CYS A 29 -0.280 0.381 -11.657 1.00 14.32 H new ATOM 0 HB2 CYS A 29 -0.401 0.977 -9.078 1.00 70.44 H new ATOM 0 HB3 CYS A 29 -1.753 -0.138 -9.077 1.00 70.44 H new ATOM 421 N LEU A 30 -1.936 -1.242 -12.507 1.00 73.32 N ATOM 422 CA LEU A 30 -2.911 -2.147 -13.106 1.00 74.11 C ATOM 423 C LEU A 30 -2.280 -3.501 -13.415 1.00 33.04 C ATOM 424 O LEU A 30 -1.324 -3.591 -14.184 1.00 41.41 O ATOM 425 CB LEU A 30 -3.485 -1.536 -14.386 1.00 12.35 C ATOM 426 CG LEU A 30 -2.464 -1.025 -15.402 1.00 64.23 C ATOM 427 CD1 LEU A 30 -2.220 -2.067 -16.484 1.00 14.55 C ATOM 428 CD2 LEU A 30 -2.932 0.285 -16.017 1.00 53.52 C ATOM 0 H LEU A 30 -0.987 -1.348 -12.865 1.00 73.32 H new ATOM 0 HA LEU A 30 -3.718 -2.298 -12.389 1.00 74.11 H new ATOM 0 HB2 LEU A 30 -4.110 -2.284 -14.874 1.00 12.35 H new ATOM 0 HB3 LEU A 30 -4.137 -0.708 -14.109 1.00 12.35 H new ATOM 0 HG LEU A 30 -1.523 -0.843 -14.882 1.00 64.23 H new ATOM 0 HD11 LEU A 30 -1.490 -1.686 -17.198 1.00 14.55 H new ATOM 0 HD12 LEU A 30 -1.839 -2.981 -16.029 1.00 14.55 H new ATOM 0 HD13 LEU A 30 -3.156 -2.281 -17.000 1.00 14.55 H new ATOM 0 HD21 LEU A 30 -2.192 0.633 -16.738 1.00 53.52 H new ATOM 0 HD22 LEU A 30 -3.885 0.130 -16.522 1.00 53.52 H new ATOM 0 HD23 LEU A 30 -3.054 1.032 -15.233 1.00 53.52 H new