USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 GLU N :NH3+ 180:sc= -0.132 (180deg=-0.132) USER MOD Single : A 2 ASN : amide:sc= -0.513 K(o=-0.51,f=-2.8!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.523 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.47 USER MOD Single : A 20 LYS NZ :NH3+ -121:sc= -0.104 (180deg=-0.809) USER MOD Single : A 22 THR OG1 : rot 64:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.932 11.276 8.739 1.00 0.00 N ATOM 2 CA GLU A 1 -5.343 11.151 8.272 1.00 0.00 C ATOM 3 C GLU A 1 -5.386 10.532 6.872 1.00 0.00 C ATOM 4 O GLU A 1 -6.441 10.319 6.310 1.00 0.00 O ATOM 5 CB GLU A 1 -5.877 12.583 8.238 1.00 0.00 C ATOM 6 CG GLU A 1 -7.304 12.582 7.687 1.00 0.00 C ATOM 7 CD GLU A 1 -8.011 13.874 8.099 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.416 14.642 8.837 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.136 14.074 7.671 1.00 0.00 O ATOM 0 H1 GLU A 1 -3.917 11.697 9.690 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.492 10.334 8.771 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.402 11.884 8.083 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.936 10.508 8.922 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.863 13.012 9.240 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.236 13.207 7.615 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.286 12.496 6.601 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.851 11.719 8.066 1.00 0.00 H new ATOM 18 N ASN A 2 -4.246 10.244 6.305 1.00 0.00 N ATOM 19 CA ASN A 2 -4.226 9.640 4.941 1.00 0.00 C ATOM 20 C ASN A 2 -2.785 9.510 4.438 1.00 0.00 C ATOM 21 O ASN A 2 -1.991 10.423 4.551 1.00 0.00 O ATOM 22 CB ASN A 2 -5.013 10.615 4.064 1.00 0.00 C ATOM 23 CG ASN A 2 -6.191 9.883 3.418 1.00 0.00 C ATOM 24 OD1 ASN A 2 -6.619 8.854 3.901 1.00 0.00 O ATOM 25 ND2 ASN A 2 -6.737 10.374 2.341 1.00 0.00 N ATOM 0 H ASN A 2 -3.330 10.400 6.725 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.657 8.639 4.928 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -5.375 11.450 4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.364 11.033 3.294 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.524 9.894 1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.378 11.238 1.935 1.00 0.00 H new ATOM 32 N PHE A 3 -2.444 8.379 3.883 1.00 0.00 N ATOM 33 CA PHE A 3 -1.057 8.186 3.369 1.00 0.00 C ATOM 34 C PHE A 3 -1.075 8.022 1.848 1.00 0.00 C ATOM 35 O PHE A 3 -1.991 7.455 1.285 1.00 0.00 O ATOM 36 CB PHE A 3 -0.562 6.904 4.039 1.00 0.00 C ATOM 37 CG PHE A 3 0.343 7.254 5.196 1.00 0.00 C ATOM 38 CD1 PHE A 3 0.025 8.327 6.036 1.00 0.00 C ATOM 39 CD2 PHE A 3 1.503 6.504 5.428 1.00 0.00 C ATOM 40 CE1 PHE A 3 0.865 8.650 7.109 1.00 0.00 C ATOM 41 CE2 PHE A 3 2.343 6.826 6.500 1.00 0.00 C ATOM 42 CZ PHE A 3 2.024 7.899 7.341 1.00 0.00 C ATOM 0 H PHE A 3 -3.066 7.579 3.763 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.413 9.037 3.589 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.409 6.316 4.392 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.025 6.289 3.317 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.869 8.906 5.857 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.749 5.677 4.779 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.619 9.478 7.757 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.237 6.247 6.679 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.672 8.147 8.169 1.00 0.00 H new ATOM 52 N ALA A 4 -0.070 8.514 1.177 1.00 0.00 N ATOM 53 CA ALA A 4 -0.028 8.386 -0.309 1.00 0.00 C ATOM 54 C ALA A 4 1.193 9.126 -0.864 1.00 0.00 C ATOM 55 O ALA A 4 1.098 9.869 -1.821 1.00 0.00 O ATOM 56 CB ALA A 4 -1.321 9.037 -0.801 1.00 0.00 C ATOM 0 H ALA A 4 0.725 9.000 1.593 1.00 0.00 H new ATOM 0 HA ALA A 4 0.052 7.349 -0.634 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.365 8.983 -1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.177 8.512 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.345 10.081 -0.489 1.00 0.00 H new ATOM 62 N GLY A 5 2.337 8.931 -0.268 1.00 0.00 N ATOM 63 CA GLY A 5 3.562 9.625 -0.760 1.00 0.00 C ATOM 64 C GLY A 5 3.997 9.020 -2.096 1.00 0.00 C ATOM 65 O GLY A 5 3.333 9.170 -3.101 1.00 0.00 O ATOM 0 H GLY A 5 2.477 8.322 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.365 10.690 -0.879 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.364 9.529 -0.028 1.00 0.00 H new ATOM 69 N GLY A 6 5.109 8.336 -2.114 1.00 0.00 N ATOM 70 CA GLY A 6 5.586 7.724 -3.385 1.00 0.00 C ATOM 71 C GLY A 6 4.976 6.331 -3.541 1.00 0.00 C ATOM 72 O GLY A 6 5.662 5.331 -3.474 1.00 0.00 O ATOM 0 H GLY A 6 5.707 8.175 -1.303 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.306 8.352 -4.231 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.674 7.658 -3.383 1.00 0.00 H new ATOM 76 N CYS A 7 3.688 6.257 -3.745 1.00 0.00 N ATOM 77 CA CYS A 7 3.036 4.926 -3.900 1.00 0.00 C ATOM 78 C CYS A 7 2.076 4.938 -5.093 1.00 0.00 C ATOM 79 O CYS A 7 1.985 5.908 -5.819 1.00 0.00 O ATOM 80 CB CYS A 7 2.267 4.713 -2.598 1.00 0.00 C ATOM 81 SG CYS A 7 3.436 4.529 -1.229 1.00 0.00 S ATOM 0 H CYS A 7 3.061 7.059 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 7 3.759 4.132 -4.085 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.604 5.558 -2.413 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.639 3.826 -2.675 1.00 0.00 H new ATOM 86 N ALA A 8 1.357 3.867 -5.299 1.00 0.00 N ATOM 87 CA ALA A 8 0.402 3.821 -6.442 1.00 0.00 C ATOM 88 C ALA A 8 -0.961 4.374 -6.015 1.00 0.00 C ATOM 89 O ALA A 8 -1.105 4.938 -4.948 1.00 0.00 O ATOM 90 CB ALA A 8 0.292 2.342 -6.813 1.00 0.00 C ATOM 0 H ALA A 8 1.390 3.024 -4.726 1.00 0.00 H new ATOM 0 HA ALA A 8 0.739 4.425 -7.285 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.396 2.227 -7.650 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.274 1.964 -7.096 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.080 1.779 -5.957 1.00 0.00 H new ATOM 96 N THR A 9 -1.958 4.223 -6.844 1.00 0.00 N ATOM 97 CA THR A 9 -3.316 4.744 -6.498 1.00 0.00 C ATOM 98 C THR A 9 -3.634 4.511 -5.014 1.00 0.00 C ATOM 99 O THR A 9 -3.258 5.291 -4.162 1.00 0.00 O ATOM 100 CB THR A 9 -4.290 3.969 -7.396 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.587 3.996 -6.815 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.829 2.515 -7.544 1.00 0.00 C ATOM 0 H THR A 9 -1.892 3.760 -7.750 1.00 0.00 H new ATOM 0 HA THR A 9 -3.387 5.820 -6.659 1.00 0.00 H new ATOM 0 HB THR A 9 -4.315 4.435 -8.381 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.212 3.503 -7.387 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.528 1.975 -8.183 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.836 2.492 -7.992 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.795 2.042 -6.562 1.00 0.00 H new ATOM 110 N GLY A 10 -4.330 3.451 -4.695 1.00 0.00 N ATOM 111 CA GLY A 10 -4.671 3.188 -3.267 1.00 0.00 C ATOM 112 C GLY A 10 -3.615 2.272 -2.647 1.00 0.00 C ATOM 113 O GLY A 10 -3.925 1.228 -2.112 1.00 0.00 O ATOM 0 H GLY A 10 -4.676 2.759 -5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.721 4.127 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.655 2.725 -3.197 1.00 0.00 H new ATOM 117 N PHE A 11 -2.369 2.660 -2.715 1.00 0.00 N ATOM 118 CA PHE A 11 -1.283 1.843 -2.151 1.00 0.00 C ATOM 119 C PHE A 11 -0.911 2.384 -0.764 1.00 0.00 C ATOM 120 O PHE A 11 -0.513 3.524 -0.624 1.00 0.00 O ATOM 121 CB PHE A 11 -0.149 2.103 -3.127 1.00 0.00 C ATOM 122 CG PHE A 11 0.033 0.960 -4.108 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.012 0.586 -4.964 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.268 0.302 -4.194 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.817 -0.438 -5.901 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.456 -0.725 -5.124 1.00 0.00 C ATOM 127 CZ PHE A 11 0.414 -1.094 -5.980 1.00 0.00 C ATOM 0 H PHE A 11 -2.063 3.530 -3.150 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.529 0.788 -2.032 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.348 3.023 -3.676 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.777 2.256 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.967 1.087 -4.902 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.077 0.590 -3.539 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.621 -0.721 -6.564 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.407 -1.234 -5.181 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.560 -1.885 -6.701 1.00 0.00 H new ATOM 137 N MET A 12 -1.036 1.589 0.261 1.00 0.00 N ATOM 138 CA MET A 12 -0.689 2.077 1.627 1.00 0.00 C ATOM 139 C MET A 12 0.716 1.612 2.013 1.00 0.00 C ATOM 140 O MET A 12 1.050 0.449 1.895 1.00 0.00 O ATOM 141 CB MET A 12 -1.733 1.445 2.548 1.00 0.00 C ATOM 142 CG MET A 12 -1.542 1.968 3.973 1.00 0.00 C ATOM 143 SD MET A 12 -3.113 2.618 4.593 1.00 0.00 S ATOM 144 CE MET A 12 -2.670 2.644 6.348 1.00 0.00 C ATOM 0 H MET A 12 -1.363 0.624 0.214 1.00 0.00 H new ATOM 0 HA MET A 12 -0.692 3.165 1.691 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.736 1.682 2.194 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.637 0.359 2.532 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.187 1.167 4.621 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.782 2.750 3.986 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.512 3.019 6.930 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.423 1.634 6.676 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.808 3.294 6.496 1.00 0.00 H new ATOM 154 N ARG A 13 1.542 2.511 2.473 1.00 0.00 N ATOM 155 CA ARG A 13 2.926 2.121 2.865 1.00 0.00 C ATOM 156 C ARG A 13 2.881 0.976 3.880 1.00 0.00 C ATOM 157 O ARG A 13 2.251 1.074 4.914 1.00 0.00 O ATOM 158 CB ARG A 13 3.532 3.378 3.491 1.00 0.00 C ATOM 159 CG ARG A 13 3.707 4.447 2.412 1.00 0.00 C ATOM 160 CD ARG A 13 5.198 4.660 2.140 1.00 0.00 C ATOM 161 NE ARG A 13 5.351 6.131 1.971 1.00 0.00 N ATOM 162 CZ ARG A 13 6.542 6.662 1.915 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.157 6.764 0.769 1.00 0.00 N ATOM 164 NH2 ARG A 13 7.119 7.088 3.005 1.00 0.00 N ATOM 0 H ARG A 13 1.319 3.499 2.594 1.00 0.00 H new ATOM 0 HA ARG A 13 3.514 1.770 2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.886 3.750 4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.494 3.144 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.200 4.141 1.497 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.248 5.382 2.734 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.807 4.292 2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.517 4.124 1.246 1.00 0.00 H new ATOM 0 HE ARG A 13 4.525 6.724 1.899 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.707 6.429 -0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.088 7.179 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.639 7.006 3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.050 7.503 2.961 1.00 0.00 H new ATOM 178 N THR A 14 3.539 -0.112 3.588 1.00 0.00 N ATOM 179 CA THR A 14 3.528 -1.268 4.533 1.00 0.00 C ATOM 180 C THR A 14 4.712 -1.184 5.497 1.00 0.00 C ATOM 181 O THR A 14 5.751 -0.641 5.174 1.00 0.00 O ATOM 182 CB THR A 14 3.647 -2.512 3.648 1.00 0.00 C ATOM 183 OG1 THR A 14 3.957 -2.122 2.317 1.00 0.00 O ATOM 184 CG2 THR A 14 2.325 -3.279 3.662 1.00 0.00 C ATOM 0 H THR A 14 4.084 -0.252 2.737 1.00 0.00 H new ATOM 0 HA THR A 14 2.625 -1.286 5.143 1.00 0.00 H new ATOM 0 HB THR A 14 4.441 -3.153 4.031 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.034 -2.919 1.752 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.411 -4.164 3.032 1.00 0.00 H new ATOM 0 HG22 THR A 14 2.091 -3.582 4.683 1.00 0.00 H new ATOM 0 HG23 THR A 14 1.529 -2.639 3.282 1.00 0.00 H new ATOM 192 N ALA A 15 4.561 -1.720 6.680 1.00 0.00 N ATOM 193 CA ALA A 15 5.672 -1.679 7.675 1.00 0.00 C ATOM 194 C ALA A 15 7.003 -2.022 7.004 1.00 0.00 C ATOM 195 O ALA A 15 8.054 -1.590 7.432 1.00 0.00 O ATOM 196 CB ALA A 15 5.309 -2.737 8.718 1.00 0.00 C ATOM 0 H ALA A 15 3.712 -2.186 7.000 1.00 0.00 H new ATOM 0 HA ALA A 15 5.789 -0.690 8.119 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.080 -2.769 9.488 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.352 -2.485 9.174 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.236 -3.712 8.237 1.00 0.00 H new ATOM 202 N ASP A 16 6.966 -2.793 5.953 1.00 0.00 N ATOM 203 CA ASP A 16 8.232 -3.157 5.257 1.00 0.00 C ATOM 204 C ASP A 16 8.812 -1.926 4.555 1.00 0.00 C ATOM 205 O ASP A 16 9.902 -1.961 4.017 1.00 0.00 O ATOM 206 CB ASP A 16 7.831 -4.220 4.235 1.00 0.00 C ATOM 207 CG ASP A 16 7.759 -5.587 4.918 1.00 0.00 C ATOM 208 OD1 ASP A 16 7.183 -5.661 5.992 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.279 -6.536 4.357 1.00 0.00 O ATOM 0 H ASP A 16 6.117 -3.186 5.547 1.00 0.00 H new ATOM 0 HA ASP A 16 8.995 -3.524 5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.865 -3.970 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.555 -4.247 3.420 1.00 0.00 H new ATOM 214 N GLY A 17 8.089 -0.841 4.554 1.00 0.00 N ATOM 215 CA GLY A 17 8.591 0.391 3.886 1.00 0.00 C ATOM 216 C GLY A 17 8.283 0.306 2.393 1.00 0.00 C ATOM 217 O GLY A 17 9.095 0.655 1.560 1.00 0.00 O ATOM 0 H GLY A 17 7.170 -0.755 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.119 1.273 4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.665 0.494 4.044 1.00 0.00 H new ATOM 221 N ARG A 18 7.117 -0.167 2.048 1.00 0.00 N ATOM 222 CA ARG A 18 6.764 -0.283 0.604 1.00 0.00 C ATOM 223 C ARG A 18 5.306 0.111 0.367 1.00 0.00 C ATOM 224 O ARG A 18 4.501 0.145 1.276 1.00 0.00 O ATOM 225 CB ARG A 18 6.980 -1.757 0.268 1.00 0.00 C ATOM 226 CG ARG A 18 8.479 -2.035 0.132 1.00 0.00 C ATOM 227 CD ARG A 18 8.699 -3.509 -0.212 1.00 0.00 C ATOM 228 NE ARG A 18 9.196 -3.504 -1.616 1.00 0.00 N ATOM 229 CZ ARG A 18 9.519 -4.627 -2.196 1.00 0.00 C ATOM 230 NH1 ARG A 18 8.606 -5.535 -2.413 1.00 0.00 N ATOM 231 NH2 ARG A 18 10.753 -4.842 -2.561 1.00 0.00 N ATOM 0 H ARG A 18 6.396 -0.477 2.700 1.00 0.00 H new ATOM 0 HA ARG A 18 7.368 0.377 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.552 -2.386 1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.467 -2.008 -0.660 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.907 -1.402 -0.645 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.991 -1.788 1.062 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.422 -3.968 0.462 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.774 -4.078 -0.122 1.00 0.00 H new ATOM 0 HE ARG A 18 9.284 -2.624 -2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.641 -5.366 -2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.858 -6.413 -2.866 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.466 -4.132 -2.393 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.005 -5.720 -3.014 1.00 0.00 H new ATOM 245 N CYS A 19 4.964 0.407 -0.857 1.00 0.00 N ATOM 246 CA CYS A 19 3.568 0.801 -1.182 1.00 0.00 C ATOM 247 C CYS A 19 2.746 -0.432 -1.569 1.00 0.00 C ATOM 248 O CYS A 19 3.125 -1.196 -2.434 1.00 0.00 O ATOM 249 CB CYS A 19 3.728 1.741 -2.373 1.00 0.00 C ATOM 250 SG CYS A 19 4.756 3.152 -1.892 1.00 0.00 S ATOM 0 H CYS A 19 5.601 0.392 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 19 3.047 1.267 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.186 1.212 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.751 2.087 -2.711 1.00 0.00 H new ATOM 255 N LYS A 20 1.621 -0.629 -0.939 1.00 0.00 N ATOM 256 CA LYS A 20 0.771 -1.810 -1.273 1.00 0.00 C ATOM 257 C LYS A 20 -0.684 -1.371 -1.452 1.00 0.00 C ATOM 258 O LYS A 20 -1.217 -0.654 -0.634 1.00 0.00 O ATOM 259 CB LYS A 20 0.906 -2.747 -0.075 1.00 0.00 C ATOM 260 CG LYS A 20 0.618 -4.183 -0.515 1.00 0.00 C ATOM 261 CD LYS A 20 0.986 -5.146 0.615 1.00 0.00 C ATOM 262 CE LYS A 20 -0.167 -5.222 1.618 1.00 0.00 C ATOM 263 NZ LYS A 20 -1.227 -6.013 0.930 1.00 0.00 N ATOM 0 H LYS A 20 1.252 -0.023 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 20 1.076 -2.293 -2.201 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.910 -2.678 0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.212 -2.451 0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.436 -4.292 -0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.190 -4.422 -1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.195 -6.136 0.210 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.894 -4.808 1.114 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.147 -5.704 2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.526 -4.227 1.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.094 -5.443 0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.903 -6.272 -0.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.425 -6.876 1.475 1.00 0.00 H new ATOM 277 N PRO A 21 -1.281 -1.817 -2.520 1.00 0.00 N ATOM 278 CA PRO A 21 -2.684 -1.454 -2.806 1.00 0.00 C ATOM 279 C PRO A 21 -3.660 -2.196 -1.895 1.00 0.00 C ATOM 280 O PRO A 21 -3.500 -3.362 -1.596 1.00 0.00 O ATOM 281 CB PRO A 21 -2.873 -1.823 -4.270 1.00 0.00 C ATOM 282 CG PRO A 21 -1.814 -2.839 -4.571 1.00 0.00 C ATOM 283 CD PRO A 21 -0.716 -2.696 -3.542 1.00 0.00 C ATOM 0 HA PRO A 21 -2.886 -0.399 -2.620 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.868 -2.231 -4.446 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.769 -0.948 -4.911 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.233 -3.845 -4.542 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.416 -2.688 -5.575 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.437 -3.663 -3.123 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.185 -2.267 -3.980 1.00 0.00 H new ATOM 291 N THR A 22 -4.666 -1.499 -1.449 1.00 0.00 N ATOM 292 CA THR A 22 -5.678 -2.106 -0.540 1.00 0.00 C ATOM 293 C THR A 22 -6.667 -2.959 -1.340 1.00 0.00 C ATOM 294 O THR A 22 -7.840 -2.652 -1.423 1.00 0.00 O ATOM 295 CB THR A 22 -6.391 -0.906 0.095 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.352 -0.397 -0.819 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.371 0.192 0.426 1.00 0.00 C ATOM 0 H THR A 22 -4.833 -0.519 -1.679 1.00 0.00 H new ATOM 0 HA THR A 22 -5.230 -2.763 0.206 1.00 0.00 H new ATOM 0 HB THR A 22 -6.885 -1.224 1.013 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.038 -1.077 -0.985 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.884 1.041 0.877 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.631 -0.198 1.125 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.872 0.513 -0.489 1.00 0.00 H new ATOM 305 N PHE A 23 -6.206 -4.029 -1.927 1.00 0.00 N ATOM 306 CA PHE A 23 -7.124 -4.898 -2.718 1.00 0.00 C ATOM 307 C PHE A 23 -6.575 -6.325 -2.780 1.00 0.00 C ATOM 308 O PHE A 23 -7.244 -7.170 -3.353 1.00 0.00 O ATOM 309 CB PHE A 23 -7.153 -4.273 -4.114 1.00 0.00 C ATOM 310 CG PHE A 23 -8.164 -4.998 -4.971 1.00 0.00 C ATOM 311 CD1 PHE A 23 -9.388 -5.398 -4.422 1.00 0.00 C ATOM 312 CD2 PHE A 23 -7.878 -5.269 -6.314 1.00 0.00 C ATOM 313 CE1 PHE A 23 -10.326 -6.069 -5.215 1.00 0.00 C ATOM 314 CE2 PHE A 23 -8.816 -5.940 -7.108 1.00 0.00 C ATOM 315 CZ PHE A 23 -10.040 -6.340 -6.559 1.00 0.00 C ATOM 316 OXT PHE A 23 -5.498 -6.549 -2.254 1.00 0.00 O ATOM 0 H PHE A 23 -5.235 -4.339 -1.894 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.119 -4.959 -2.278 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -7.410 -3.216 -4.045 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.165 -4.332 -4.571 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -9.609 -5.189 -3.386 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -6.934 -4.961 -6.738 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -11.270 -6.378 -4.791 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -8.595 -6.149 -8.144 1.00 0.00 H new ATOM 0 HZ PHE A 23 -10.764 -6.857 -7.172 1.00 0.00 H new TER 326 PHE A 23