USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 6 MET CE :methyl -131:sc= -0.0159 (180deg=-0.234) USER MOD Single : A 12 LYS NZ :NH3+ 145:sc= -0.221 (180deg=-1.22!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -172:sc= 0.267 USER MOD Single : A 17 CYS SG : rot 39:sc= 0.835 USER MOD Single : A 18 SER OG : rot 48:sc= 0.213 USER MOD Single : A 20 TYR OH : rot 43:sc= 0.455 USER MOD Single : A 21 ASN : amide:sc= -0.154 K(o=-0.15,f=-4.7!) USER MOD Single : A 23 SER OG : rot 150:sc= -0.0154 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 145:sc= 0 (180deg=-0.046) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -2.432 6.961 4.181 1.00 0.00 N ATOM 21 CA GLY A 3 -2.733 5.595 4.708 1.00 0.00 C ATOM 22 C GLY A 3 -1.484 4.713 4.612 1.00 0.00 C ATOM 23 O GLY A 3 -0.759 4.757 3.636 1.00 0.00 O ATOM 0 HA2 GLY A 3 -3.064 5.660 5.744 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.549 5.148 4.140 1.00 0.00 H new ATOM 27 N GLY A 4 -1.230 3.910 5.618 1.00 0.00 N ATOM 28 CA GLY A 4 -0.029 3.018 5.591 1.00 0.00 C ATOM 29 C GLY A 4 -0.315 1.737 6.383 1.00 0.00 C ATOM 30 O GLY A 4 -1.111 1.734 7.304 1.00 0.00 O ATOM 0 H GLY A 4 -1.804 3.834 6.458 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.228 2.770 4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.830 3.536 6.018 1.00 0.00 H new ATOM 34 N LEU A 5 0.336 0.648 6.028 1.00 0.00 N ATOM 35 CA LEU A 5 0.125 -0.656 6.745 1.00 0.00 C ATOM 36 C LEU A 5 -1.341 -1.109 6.626 1.00 0.00 C ATOM 37 O LEU A 5 -2.187 -0.720 7.410 1.00 0.00 O ATOM 38 CB LEU A 5 0.506 -0.388 8.212 1.00 0.00 C ATOM 39 CG LEU A 5 1.561 -1.400 8.677 1.00 0.00 C ATOM 40 CD1 LEU A 5 1.040 -2.827 8.483 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.847 -1.213 7.866 1.00 0.00 C ATOM 0 H LEU A 5 1.011 0.608 5.264 1.00 0.00 H new ATOM 0 HA LEU A 5 0.730 -1.456 6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.893 0.626 8.316 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.379 -0.458 8.844 1.00 0.00 H new ATOM 0 HG LEU A 5 1.769 -1.235 9.734 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.796 -3.539 8.816 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.130 -2.965 9.067 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.823 -2.995 7.428 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.595 -1.933 8.198 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.636 -1.371 6.808 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.226 -0.202 8.013 1.00 0.00 H new ATOM 53 N MET A 6 -1.639 -1.921 5.636 1.00 0.00 N ATOM 54 CA MET A 6 -3.043 -2.407 5.425 1.00 0.00 C ATOM 55 C MET A 6 -3.988 -1.209 5.261 1.00 0.00 C ATOM 56 O MET A 6 -5.085 -1.191 5.785 1.00 0.00 O ATOM 57 CB MET A 6 -3.393 -3.226 6.674 1.00 0.00 C ATOM 58 CG MET A 6 -3.609 -4.689 6.279 1.00 0.00 C ATOM 59 SD MET A 6 -4.737 -5.473 7.459 1.00 0.00 S ATOM 60 CE MET A 6 -6.279 -4.809 6.783 1.00 0.00 C ATOM 0 H MET A 6 -0.962 -2.271 4.958 1.00 0.00 H new ATOM 0 HA MET A 6 -3.140 -3.013 4.524 1.00 0.00 H new ATOM 0 HB2 MET A 6 -2.591 -3.151 7.408 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.293 -2.828 7.143 1.00 0.00 H new ATOM 0 HG2 MET A 6 -4.021 -4.748 5.272 1.00 0.00 H new ATOM 0 HG3 MET A 6 -2.656 -5.217 6.265 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.877 -4.386 7.590 1.00 0.00 H new ATOM 0 HE2 MET A 6 -6.052 -4.032 6.054 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.838 -5.609 6.298 1.00 0.00 H new ATOM 70 N ALA A 7 -3.559 -0.208 4.533 1.00 0.00 N ATOM 71 CA ALA A 7 -4.419 0.999 4.327 1.00 0.00 C ATOM 72 C ALA A 7 -5.331 0.803 3.112 1.00 0.00 C ATOM 73 O ALA A 7 -4.868 0.562 2.016 1.00 0.00 O ATOM 74 CB ALA A 7 -3.440 2.150 4.082 1.00 0.00 C ATOM 0 H ALA A 7 -2.650 -0.174 4.072 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.068 1.190 5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.997 3.073 3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.789 2.265 4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.836 1.933 3.201 1.00 0.00 H new ATOM 80 N GLY A 8 -6.624 0.911 3.299 1.00 0.00 N ATOM 81 CA GLY A 8 -7.571 0.736 2.155 1.00 0.00 C ATOM 82 C GLY A 8 -7.275 1.787 1.081 1.00 0.00 C ATOM 83 O GLY A 8 -7.534 2.961 1.266 1.00 0.00 O ATOM 0 H GLY A 8 -7.065 1.113 4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.471 -0.265 1.736 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.599 0.835 2.502 1.00 0.00 H new ATOM 87 N CYS A 9 -6.727 1.373 -0.035 1.00 0.00 N ATOM 88 CA CYS A 9 -6.404 2.350 -1.124 1.00 0.00 C ATOM 89 C CYS A 9 -7.254 2.078 -2.372 1.00 0.00 C ATOM 90 O CYS A 9 -7.726 2.997 -3.014 1.00 0.00 O ATOM 91 CB CYS A 9 -4.911 2.152 -1.423 1.00 0.00 C ATOM 92 SG CYS A 9 -4.551 0.398 -1.689 1.00 0.00 S ATOM 0 H CYS A 9 -6.489 0.402 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.621 3.375 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.631 2.726 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.314 2.531 -0.594 1.00 0.00 H new ATOM 97 N ASP A 10 -7.450 0.826 -2.715 1.00 0.00 N ATOM 98 CA ASP A 10 -8.268 0.472 -3.921 1.00 0.00 C ATOM 99 C ASP A 10 -7.689 1.140 -5.177 1.00 0.00 C ATOM 100 O ASP A 10 -8.276 2.044 -5.742 1.00 0.00 O ATOM 101 CB ASP A 10 -9.680 0.991 -3.619 1.00 0.00 C ATOM 102 CG ASP A 10 -10.710 0.094 -4.306 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.996 0.333 -5.468 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.198 -0.817 -3.658 1.00 0.00 O ATOM 0 H ASP A 10 -7.074 0.026 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.270 -0.600 -4.116 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.852 1.003 -2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.784 2.018 -3.970 1.00 0.00 H new ATOM 109 N GLY A 11 -6.534 0.698 -5.609 1.00 0.00 N ATOM 110 CA GLY A 11 -5.901 1.294 -6.817 1.00 0.00 C ATOM 111 C GLY A 11 -4.402 1.429 -6.570 1.00 0.00 C ATOM 112 O GLY A 11 -3.977 2.170 -5.703 1.00 0.00 O ATOM 0 H GLY A 11 -6.002 -0.055 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.085 0.666 -7.688 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.338 2.270 -7.030 1.00 0.00 H new ATOM 116 N LYS A 12 -3.592 0.724 -7.323 1.00 0.00 N ATOM 117 CA LYS A 12 -2.108 0.816 -7.127 1.00 0.00 C ATOM 118 C LYS A 12 -1.629 2.267 -7.302 1.00 0.00 C ATOM 119 O LYS A 12 -0.568 2.636 -6.833 1.00 0.00 O ATOM 120 CB LYS A 12 -1.495 -0.102 -8.195 1.00 0.00 C ATOM 121 CG LYS A 12 -1.610 0.545 -9.580 1.00 0.00 C ATOM 122 CD LYS A 12 -1.931 -0.528 -10.624 1.00 0.00 C ATOM 123 CE LYS A 12 -3.405 -0.427 -11.037 1.00 0.00 C ATOM 124 NZ LYS A 12 -3.540 0.901 -11.705 1.00 0.00 N ATOM 0 H LYS A 12 -3.892 0.090 -8.063 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.810 0.512 -6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.448 -0.295 -7.962 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.005 -1.066 -8.192 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.391 1.305 -9.573 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.678 1.048 -9.836 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.290 -0.403 -11.497 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.725 -1.518 -10.217 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.680 -1.237 -11.713 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.062 -0.499 -10.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.229 0.831 -12.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.867 1.606 -11.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.618 1.193 -12.087 1.00 0.00 H new ATOM 138 N SER A 13 -2.410 3.090 -7.962 1.00 0.00 N ATOM 139 CA SER A 13 -2.015 4.520 -8.159 1.00 0.00 C ATOM 140 C SER A 13 -2.280 5.334 -6.881 1.00 0.00 C ATOM 141 O SER A 13 -1.717 6.396 -6.693 1.00 0.00 O ATOM 142 CB SER A 13 -2.893 5.024 -9.304 1.00 0.00 C ATOM 143 OG SER A 13 -2.503 6.346 -9.650 1.00 0.00 O ATOM 0 H SER A 13 -3.307 2.831 -8.374 1.00 0.00 H new ATOM 0 HA SER A 13 -0.953 4.621 -8.383 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.796 4.366 -10.168 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.942 5.008 -9.007 1.00 0.00 H new ATOM 0 HG SER A 13 -3.064 6.671 -10.385 1.00 0.00 H new ATOM 149 N THR A 14 -3.132 4.843 -6.005 1.00 0.00 N ATOM 150 CA THR A 14 -3.434 5.584 -4.739 1.00 0.00 C ATOM 151 C THR A 14 -2.139 5.841 -3.957 1.00 0.00 C ATOM 152 O THR A 14 -1.323 4.955 -3.783 1.00 0.00 O ATOM 153 CB THR A 14 -4.379 4.668 -3.950 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.602 4.527 -4.660 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.658 5.273 -2.570 1.00 0.00 C ATOM 0 H THR A 14 -3.630 3.960 -6.116 1.00 0.00 H new ATOM 0 HA THR A 14 -3.887 6.558 -4.927 1.00 0.00 H new ATOM 0 HB THR A 14 -3.912 3.691 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.252 4.051 -4.101 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.329 4.618 -2.015 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.721 5.380 -2.023 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.122 6.252 -2.689 1.00 0.00 H new ATOM 163 N PHE A 15 -1.948 7.051 -3.491 1.00 0.00 N ATOM 164 CA PHE A 15 -0.706 7.378 -2.724 1.00 0.00 C ATOM 165 C PHE A 15 -0.879 7.019 -1.243 1.00 0.00 C ATOM 166 O PHE A 15 -1.979 7.003 -0.721 1.00 0.00 O ATOM 167 CB PHE A 15 -0.513 8.890 -2.894 1.00 0.00 C ATOM 168 CG PHE A 15 0.369 9.162 -4.091 1.00 0.00 C ATOM 169 CD1 PHE A 15 -0.130 8.984 -5.387 1.00 0.00 C ATOM 170 CD2 PHE A 15 1.687 9.599 -3.904 1.00 0.00 C ATOM 171 CE1 PHE A 15 0.687 9.240 -6.494 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.504 9.855 -5.010 1.00 0.00 C ATOM 173 CZ PHE A 15 2.004 9.677 -6.306 1.00 0.00 C ATOM 0 H PHE A 15 -2.599 7.827 -3.609 1.00 0.00 H new ATOM 0 HA PHE A 15 0.155 6.816 -3.085 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.479 9.377 -3.025 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.063 9.312 -1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.146 8.649 -5.533 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.072 9.738 -2.905 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.302 9.101 -7.493 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.520 10.190 -4.865 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.634 9.877 -7.160 1.00 0.00 H new ATOM 183 N CYS A 16 0.204 6.725 -0.569 1.00 0.00 N ATOM 184 CA CYS A 16 0.122 6.357 0.877 1.00 0.00 C ATOM 185 C CYS A 16 0.915 7.360 1.729 1.00 0.00 C ATOM 186 O CYS A 16 1.203 8.460 1.294 1.00 0.00 O ATOM 187 CB CYS A 16 0.743 4.960 0.953 1.00 0.00 C ATOM 188 SG CYS A 16 -0.358 3.771 0.147 1.00 0.00 S ATOM 0 H CYS A 16 1.146 6.724 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.899 6.371 1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.719 4.956 0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.904 4.677 1.993 1.00 0.00 H new ATOM 193 N CYS A 17 1.265 6.993 2.941 1.00 0.00 N ATOM 194 CA CYS A 17 2.035 7.929 3.820 1.00 0.00 C ATOM 195 C CYS A 17 3.481 8.068 3.320 1.00 0.00 C ATOM 196 O CYS A 17 3.814 9.009 2.625 1.00 0.00 O ATOM 197 CB CYS A 17 2.001 7.293 5.216 1.00 0.00 C ATOM 198 SG CYS A 17 0.331 7.414 5.905 1.00 0.00 S ATOM 0 H CYS A 17 1.050 6.087 3.358 1.00 0.00 H new ATOM 0 HA CYS A 17 1.607 8.932 3.823 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.305 6.248 5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.712 7.795 5.872 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.542 7.205 4.965 1.00 0.00 H new ATOM 203 N SER A 18 4.336 7.139 3.672 1.00 0.00 N ATOM 204 CA SER A 18 5.763 7.205 3.229 1.00 0.00 C ATOM 205 C SER A 18 6.394 5.812 3.311 1.00 0.00 C ATOM 206 O SER A 18 6.515 5.238 4.378 1.00 0.00 O ATOM 207 CB SER A 18 6.451 8.168 4.203 1.00 0.00 C ATOM 208 OG SER A 18 6.059 7.864 5.538 1.00 0.00 O ATOM 0 H SER A 18 4.104 6.332 4.251 1.00 0.00 H new ATOM 0 HA SER A 18 5.861 7.546 2.198 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.534 8.088 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.184 9.197 3.961 1.00 0.00 H new ATOM 0 HG SER A 18 6.134 6.899 5.689 1.00 0.00 H new ATOM 214 N GLY A 19 6.786 5.262 2.191 1.00 0.00 N ATOM 215 CA GLY A 19 7.398 3.900 2.193 1.00 0.00 C ATOM 216 C GLY A 19 6.317 2.829 1.975 1.00 0.00 C ATOM 217 O GLY A 19 6.621 1.660 1.859 1.00 0.00 O ATOM 0 H GLY A 19 6.708 5.699 1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.151 3.831 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.908 3.724 3.140 1.00 0.00 H new ATOM 221 N TYR A 20 5.060 3.216 1.915 1.00 0.00 N ATOM 222 CA TYR A 20 3.969 2.215 1.701 1.00 0.00 C ATOM 223 C TYR A 20 3.384 2.368 0.293 1.00 0.00 C ATOM 224 O TYR A 20 3.257 3.465 -0.217 1.00 0.00 O ATOM 225 CB TYR A 20 2.904 2.540 2.757 1.00 0.00 C ATOM 226 CG TYR A 20 3.494 2.398 4.141 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.786 1.127 4.651 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.752 3.537 4.912 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.334 0.997 5.931 1.00 0.00 C ATOM 230 CE2 TYR A 20 4.300 3.406 6.194 1.00 0.00 C ATOM 231 CZ TYR A 20 4.591 2.135 6.703 1.00 0.00 C ATOM 232 OH TYR A 20 5.131 2.005 7.967 1.00 0.00 O ATOM 0 H TYR A 20 4.747 4.182 2.005 1.00 0.00 H new ATOM 0 HA TYR A 20 4.331 1.191 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.533 3.555 2.612 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.051 1.870 2.645 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.588 0.248 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.528 4.517 4.518 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.559 0.017 6.324 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.498 4.285 6.790 1.00 0.00 H new ATOM 0 HH TYR A 20 5.850 1.339 7.949 1.00 0.00 H new ATOM 242 N ASN A 21 3.021 1.278 -0.336 1.00 0.00 N ATOM 243 CA ASN A 21 2.435 1.361 -1.711 1.00 0.00 C ATOM 244 C ASN A 21 1.165 0.509 -1.797 1.00 0.00 C ATOM 245 O ASN A 21 1.124 -0.609 -1.318 1.00 0.00 O ATOM 246 CB ASN A 21 3.518 0.820 -2.646 1.00 0.00 C ATOM 247 CG ASN A 21 4.461 1.960 -3.039 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.631 1.934 -2.718 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.995 2.973 -3.721 1.00 0.00 N ATOM 0 H ASN A 21 3.105 0.334 0.042 1.00 0.00 H new ATOM 0 HA ASN A 21 2.150 2.379 -1.976 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.076 0.024 -2.153 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.063 0.386 -3.536 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.615 3.740 -3.983 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.012 2.997 -3.992 1.00 0.00 H new ATOM 256 N CYS A 22 0.124 1.040 -2.397 1.00 0.00 N ATOM 257 CA CYS A 22 -1.157 0.275 -2.513 1.00 0.00 C ATOM 258 C CYS A 22 -0.942 -1.035 -3.279 1.00 0.00 C ATOM 259 O CYS A 22 -0.220 -1.084 -4.258 1.00 0.00 O ATOM 260 CB CYS A 22 -2.110 1.191 -3.283 1.00 0.00 C ATOM 261 SG CYS A 22 -3.693 0.345 -3.515 1.00 0.00 S ATOM 0 H CYS A 22 0.108 1.972 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.552 0.005 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.259 2.122 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.679 1.453 -4.249 1.00 0.00 H new ATOM 266 N SER A 23 -1.573 -2.093 -2.838 1.00 0.00 N ATOM 267 CA SER A 23 -1.424 -3.407 -3.526 1.00 0.00 C ATOM 268 C SER A 23 -2.689 -3.722 -4.337 1.00 0.00 C ATOM 269 O SER A 23 -3.786 -3.663 -3.816 1.00 0.00 O ATOM 270 CB SER A 23 -1.237 -4.424 -2.398 1.00 0.00 C ATOM 271 OG SER A 23 -0.412 -5.486 -2.857 1.00 0.00 O ATOM 0 H SER A 23 -2.189 -2.101 -2.025 1.00 0.00 H new ATOM 0 HA SER A 23 -0.588 -3.419 -4.225 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.783 -3.944 -1.531 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.204 -4.811 -2.078 1.00 0.00 H new ATOM 0 HG SER A 23 0.095 -5.855 -2.104 1.00 0.00 H new ATOM 277 N PRO A 24 -2.492 -4.042 -5.594 1.00 0.00 N ATOM 278 CA PRO A 24 -3.633 -4.367 -6.491 1.00 0.00 C ATOM 279 C PRO A 24 -4.214 -5.754 -6.170 1.00 0.00 C ATOM 280 O PRO A 24 -5.343 -6.054 -6.514 1.00 0.00 O ATOM 281 CB PRO A 24 -3.008 -4.353 -7.883 1.00 0.00 C ATOM 282 CG PRO A 24 -1.558 -4.646 -7.663 1.00 0.00 C ATOM 283 CD PRO A 24 -1.202 -4.130 -6.294 1.00 0.00 C ATOM 0 HA PRO A 24 -4.462 -3.667 -6.387 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.468 -5.101 -8.529 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.146 -3.386 -8.367 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.367 -5.717 -7.732 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.948 -4.164 -8.427 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.516 -4.804 -5.781 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.712 -3.158 -6.350 1.00 0.00 H new ATOM 291 N THR A 25 -3.452 -6.603 -5.523 1.00 0.00 N ATOM 292 CA THR A 25 -3.957 -7.971 -5.187 1.00 0.00 C ATOM 293 C THR A 25 -4.668 -7.969 -3.830 1.00 0.00 C ATOM 294 O THR A 25 -5.630 -8.686 -3.625 1.00 0.00 O ATOM 295 CB THR A 25 -2.704 -8.855 -5.137 1.00 0.00 C ATOM 296 OG1 THR A 25 -1.933 -8.658 -6.316 1.00 0.00 O ATOM 297 CG2 THR A 25 -3.110 -10.328 -5.035 1.00 0.00 C ATOM 0 H THR A 25 -2.500 -6.407 -5.213 1.00 0.00 H new ATOM 0 HA THR A 25 -4.683 -8.328 -5.917 1.00 0.00 H new ATOM 0 HB THR A 25 -2.111 -8.583 -4.264 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.132 -9.222 -6.281 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.216 -10.950 -5.000 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.695 -10.482 -4.128 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.708 -10.601 -5.904 1.00 0.00 H new ATOM 305 N TRP A 26 -4.200 -7.175 -2.900 1.00 0.00 N ATOM 306 CA TRP A 26 -4.845 -7.128 -1.550 1.00 0.00 C ATOM 307 C TRP A 26 -5.739 -5.883 -1.403 1.00 0.00 C ATOM 308 O TRP A 26 -6.492 -5.767 -0.454 1.00 0.00 O ATOM 309 CB TRP A 26 -3.683 -7.080 -0.555 1.00 0.00 C ATOM 310 CG TRP A 26 -2.817 -8.292 -0.724 1.00 0.00 C ATOM 311 CD1 TRP A 26 -1.682 -8.341 -1.459 1.00 0.00 C ATOM 312 CD2 TRP A 26 -2.996 -9.624 -0.162 1.00 0.00 C ATOM 313 NE1 TRP A 26 -1.154 -9.617 -1.385 1.00 0.00 N ATOM 314 CE2 TRP A 26 -1.928 -10.445 -0.596 1.00 0.00 C ATOM 315 CE3 TRP A 26 -3.971 -10.196 0.675 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -1.833 -11.785 -0.215 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -3.878 -11.543 1.061 1.00 0.00 C ATOM 318 CH2 TRP A 26 -2.810 -12.335 0.617 1.00 0.00 C ATOM 0 H TRP A 26 -3.398 -6.556 -3.017 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.493 -7.988 -1.384 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.094 -6.177 -0.713 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -4.067 -7.036 0.464 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.257 -7.517 -2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.298 -9.911 -1.855 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -4.798 -9.595 1.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.009 -12.392 -0.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.633 -11.971 1.703 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -2.743 -13.370 0.918 1.00 0.00 H new ATOM 329 N LYS A 27 -5.662 -4.961 -2.340 1.00 0.00 N ATOM 330 CA LYS A 27 -6.504 -3.715 -2.295 1.00 0.00 C ATOM 331 C LYS A 27 -6.091 -2.758 -1.158 1.00 0.00 C ATOM 332 O LYS A 27 -6.758 -1.768 -0.919 1.00 0.00 O ATOM 333 CB LYS A 27 -7.949 -4.195 -2.101 1.00 0.00 C ATOM 334 CG LYS A 27 -8.882 -3.383 -3.003 1.00 0.00 C ATOM 335 CD LYS A 27 -8.645 -3.769 -4.467 1.00 0.00 C ATOM 336 CE LYS A 27 -9.889 -3.441 -5.299 1.00 0.00 C ATOM 337 NZ LYS A 27 -10.809 -4.600 -5.108 1.00 0.00 N ATOM 0 H LYS A 27 -5.041 -5.020 -3.147 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.378 -3.142 -3.213 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.026 -5.256 -2.340 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.244 -4.081 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.921 -3.569 -2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.702 -2.317 -2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.782 -3.231 -4.859 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.418 -4.833 -4.540 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.352 -2.513 -4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.635 -3.310 -6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.793 -4.264 -5.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.681 -5.277 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.595 -5.068 -4.204 1.00 0.00 H new ATOM 351 N TRP A 28 -4.999 -3.012 -0.469 1.00 0.00 N ATOM 352 CA TRP A 28 -4.581 -2.069 0.617 1.00 0.00 C ATOM 353 C TRP A 28 -3.097 -1.711 0.482 1.00 0.00 C ATOM 354 O TRP A 28 -2.368 -2.318 -0.277 1.00 0.00 O ATOM 355 CB TRP A 28 -4.877 -2.770 1.957 1.00 0.00 C ATOM 356 CG TRP A 28 -4.122 -4.061 2.099 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.787 -4.218 1.941 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.643 -5.371 2.461 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.463 -5.543 2.171 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.572 -6.291 2.496 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.933 -5.843 2.753 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.772 -7.635 2.813 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -6.140 -7.194 3.073 1.00 0.00 C ATOM 364 CH2 TRP A 28 -5.062 -8.089 3.102 1.00 0.00 C ATOM 0 H TRP A 28 -4.390 -3.818 -0.610 1.00 0.00 H new ATOM 0 HA TRP A 28 -5.130 -1.129 0.555 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.614 -2.105 2.779 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.946 -2.966 2.035 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.089 -3.437 1.678 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.517 -5.920 2.108 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.771 -5.162 2.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.937 -8.319 2.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.136 -7.546 3.298 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.228 -9.128 3.347 1.00 0.00 H new ATOM 375 N CYS A 29 -2.653 -0.716 1.207 1.00 0.00 N ATOM 376 CA CYS A 29 -1.223 -0.294 1.120 1.00 0.00 C ATOM 377 C CYS A 29 -0.369 -1.073 2.122 1.00 0.00 C ATOM 378 O CYS A 29 -0.774 -1.308 3.244 1.00 0.00 O ATOM 379 CB CYS A 29 -1.232 1.195 1.466 1.00 0.00 C ATOM 380 SG CYS A 29 0.268 1.976 0.827 1.00 0.00 S ATOM 0 H CYS A 29 -3.222 -0.176 1.858 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.798 -0.485 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.113 1.673 1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.291 1.327 2.546 1.00 0.00 H new ATOM 385 N VAL A 30 0.813 -1.470 1.719 1.00 0.00 N ATOM 386 CA VAL A 30 1.716 -2.235 2.638 1.00 0.00 C ATOM 387 C VAL A 30 3.137 -1.664 2.573 1.00 0.00 C ATOM 388 O VAL A 30 3.419 -0.774 1.795 1.00 0.00 O ATOM 389 CB VAL A 30 1.700 -3.685 2.131 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.349 -4.324 2.448 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.934 -3.717 0.615 1.00 0.00 C ATOM 0 H VAL A 30 1.194 -1.297 0.789 1.00 0.00 H new ATOM 0 HA VAL A 30 1.386 -2.171 3.675 1.00 0.00 H new ATOM 0 HB VAL A 30 2.495 -4.241 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.340 -5.353 2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.186 -4.316 3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.444 -3.760 1.957 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.921 -4.750 0.267 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.147 -3.155 0.113 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.901 -3.269 0.387 1.00 0.00 H new ATOM 401 N TYR A 31 4.033 -2.171 3.384 1.00 0.00 N ATOM 402 CA TYR A 31 5.436 -1.655 3.367 1.00 0.00 C ATOM 403 C TYR A 31 6.109 -1.982 2.027 1.00 0.00 C ATOM 404 O TYR A 31 6.152 -3.123 1.605 1.00 0.00 O ATOM 405 CB TYR A 31 6.153 -2.370 4.517 1.00 0.00 C ATOM 406 CG TYR A 31 6.977 -1.369 5.295 1.00 0.00 C ATOM 407 CD1 TYR A 31 7.945 -0.596 4.639 1.00 0.00 C ATOM 408 CD2 TYR A 31 6.770 -1.211 6.671 1.00 0.00 C ATOM 409 CE1 TYR A 31 8.704 0.333 5.359 1.00 0.00 C ATOM 410 CE2 TYR A 31 7.531 -0.282 7.390 1.00 0.00 C ATOM 411 CZ TYR A 31 8.497 0.489 6.734 1.00 0.00 C ATOM 412 OH TYR A 31 9.247 1.406 7.445 1.00 0.00 O ATOM 0 H TYR A 31 3.854 -2.918 4.055 1.00 0.00 H new ATOM 0 HA TYR A 31 5.470 -0.572 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.425 -2.847 5.173 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.794 -3.160 4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.105 -0.718 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.024 -1.806 7.177 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.449 0.929 4.854 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.373 -0.160 8.451 1.00 0.00 H new ATOM 0 HH TYR A 31 8.977 1.389 8.387 1.00 0.00 H new ATOM 422 N ALA A 32 6.632 -0.984 1.362 1.00 0.00 N ATOM 423 CA ALA A 32 7.306 -1.218 0.051 1.00 0.00 C ATOM 424 C ALA A 32 8.828 -1.230 0.238 1.00 0.00 C ATOM 425 O ALA A 32 9.528 -0.337 -0.205 1.00 0.00 O ATOM 426 CB ALA A 32 6.876 -0.043 -0.831 1.00 0.00 C ATOM 0 H ALA A 32 6.621 -0.013 1.673 1.00 0.00 H new ATOM 0 HA ALA A 32 7.034 -2.176 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.332 -0.142 -1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.791 -0.042 -0.931 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.199 0.892 -0.374 1.00 0.00 H new