USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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+ -166:sc= -0.0581 (180deg=-0.386) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -160:sc= -0.151 (180deg=-0.621) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0476 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.116 (180deg=-0.563) USER MOD Single : A 22 THR OG1 : rot -39:sc= 0.522 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.0174 K(o=0.017,f=-0.6) USER MOD Single : A 28 THR OG1 : rot 77:sc= 0.942 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.701 11.702 11.390 1.00 10.97 N ATOM 2 CA GLU A 1 5.792 10.304 11.857 1.00 10.49 C ATOM 3 C GLU A 1 4.841 9.433 11.053 1.00 9.37 C ATOM 4 O GLU A 1 3.617 9.561 11.154 1.00 9.20 O ATOM 5 CB GLU A 1 5.458 10.225 13.343 1.00 11.09 C ATOM 6 CG GLU A 1 6.307 11.155 14.192 1.00 11.64 C ATOM 7 CD GLU A 1 6.025 11.017 15.669 1.00 11.98 C ATOM 8 OE1 GLU A 1 4.873 11.268 16.081 1.00 12.27 O ATOM 9 OE2 GLU A 1 6.950 10.659 16.424 1.00 12.12 O ATOM 0 H1 GLU A 1 6.505 12.246 11.764 1.00 10.97 H new ATOM 0 H2 GLU A 1 5.723 11.723 10.350 1.00 10.97 H new ATOM 0 H3 GLU A 1 4.811 12.123 11.726 1.00 10.97 H new ATOM 0 HA GLU A 1 6.810 9.943 11.712 1.00 10.49 H new ATOM 0 HB2 GLU A 1 4.406 10.470 13.487 1.00 11.09 H new ATOM 0 HB3 GLU A 1 5.597 9.200 13.687 1.00 11.09 H new ATOM 0 HG2 GLU A 1 7.361 10.948 14.007 1.00 11.64 H new ATOM 0 HG3 GLU A 1 6.126 12.186 13.887 1.00 11.64 H new ATOM 18 N ASN A 2 5.409 8.545 10.258 1.00 8.78 N ATOM 19 CA ASN A 2 4.645 7.779 9.291 1.00 7.79 C ATOM 20 C ASN A 2 4.360 6.385 9.816 1.00 7.65 C ATOM 21 O ASN A 2 4.981 5.940 10.778 1.00 8.01 O ATOM 22 CB ASN A 2 5.419 7.690 7.975 1.00 7.44 C ATOM 23 CG ASN A 2 5.697 9.055 7.374 1.00 7.71 C ATOM 24 OD1 ASN A 2 4.884 9.968 7.481 1.00 8.08 O ATOM 25 ND2 ASN A 2 6.859 9.214 6.762 1.00 7.83 N ATOM 0 H ASN A 2 6.407 8.335 10.264 1.00 8.78 H new ATOM 0 HA ASN A 2 3.695 8.285 9.120 1.00 7.79 H new ATOM 0 HB2 ASN A 2 6.363 7.172 8.146 1.00 7.44 H new ATOM 0 HB3 ASN A 2 4.852 7.091 7.263 1.00 7.44 H new ATOM 0 HD21 ASN A 2 7.104 10.119 6.360 1.00 7.83 H new ATOM 0 HD22 ASN A 2 7.510 8.432 6.692 1.00 7.83 H new ATOM 32 N PHE A 3 3.429 5.697 9.172 1.00 7.41 N ATOM 33 CA PHE A 3 3.079 4.334 9.554 1.00 7.58 C ATOM 34 C PHE A 3 3.942 3.319 8.799 1.00 7.13 C ATOM 35 O PHE A 3 3.622 2.132 8.753 1.00 7.38 O ATOM 36 CB PHE A 3 1.580 4.078 9.327 1.00 7.90 C ATOM 37 CG PHE A 3 1.089 4.329 7.922 1.00 7.64 C ATOM 38 CD1 PHE A 3 0.946 5.621 7.447 1.00 7.93 C ATOM 39 CD2 PHE A 3 0.804 3.271 7.069 1.00 7.41 C ATOM 40 CE1 PHE A 3 0.521 5.857 6.155 1.00 8.05 C ATOM 41 CE2 PHE A 3 0.381 3.500 5.773 1.00 7.55 C ATOM 42 CZ PHE A 3 0.127 4.783 5.354 1.00 7.90 C ATOM 0 H PHE A 3 2.900 6.061 8.379 1.00 7.41 H new ATOM 0 HA PHE A 3 3.281 4.210 10.618 1.00 7.58 H new ATOM 0 HB2 PHE A 3 1.361 3.044 9.592 1.00 7.90 H new ATOM 0 HB3 PHE A 3 1.013 4.709 10.011 1.00 7.90 H new ATOM 0 HD1 PHE A 3 1.170 6.455 8.095 1.00 7.93 H new ATOM 0 HD2 PHE A 3 0.914 2.256 7.423 1.00 7.41 H new ATOM 0 HE1 PHE A 3 0.493 6.864 5.767 1.00 8.05 H new ATOM 0 HE2 PHE A 3 0.251 2.672 5.092 1.00 7.55 H new ATOM 0 HZ PHE A 3 -0.373 4.960 4.413 1.00 7.90 H new ATOM 52 N SER A 4 5.031 3.817 8.203 1.00 6.78 N ATOM 53 CA SER A 4 6.057 2.977 7.571 1.00 6.66 C ATOM 54 C SER A 4 5.537 2.210 6.349 1.00 5.87 C ATOM 55 O SER A 4 6.202 1.299 5.856 1.00 6.04 O ATOM 56 CB SER A 4 6.641 2.004 8.603 1.00 7.24 C ATOM 57 OG SER A 4 7.240 2.708 9.678 1.00 7.87 O ATOM 0 H SER A 4 5.227 4.816 8.145 1.00 6.78 H new ATOM 0 HA SER A 4 6.837 3.645 7.207 1.00 6.66 H new ATOM 0 HB2 SER A 4 5.853 1.354 8.983 1.00 7.24 H new ATOM 0 HB3 SER A 4 7.381 1.362 8.126 1.00 7.24 H new ATOM 0 HG SER A 4 7.604 2.069 10.325 1.00 7.87 H new ATOM 63 N GLY A 5 4.371 2.590 5.842 1.00 5.33 N ATOM 64 CA GLY A 5 3.834 1.930 4.667 1.00 4.84 C ATOM 65 C GLY A 5 3.516 2.910 3.555 1.00 4.13 C ATOM 66 O GLY A 5 2.542 3.651 3.638 1.00 4.49 O ATOM 0 H GLY A 5 3.790 3.339 6.220 1.00 5.33 H new ATOM 0 HA2 GLY A 5 4.552 1.194 4.306 1.00 4.84 H new ATOM 0 HA3 GLY A 5 2.930 1.386 4.939 1.00 4.84 H new ATOM 70 N GLY A 6 4.341 2.930 2.519 1.00 3.56 N ATOM 71 CA GLY A 6 4.103 3.827 1.406 1.00 3.26 C ATOM 72 C GLY A 6 4.773 3.352 0.137 1.00 2.41 C ATOM 73 O GLY A 6 5.756 2.616 0.193 1.00 2.70 O ATOM 0 H GLY A 6 5.170 2.342 2.428 1.00 3.56 H new ATOM 0 HA2 GLY A 6 3.030 3.917 1.237 1.00 3.26 H new ATOM 0 HA3 GLY A 6 4.470 4.822 1.658 1.00 3.26 H new ATOM 77 N CYS A 7 4.226 3.746 -1.000 1.00 1.63 N ATOM 78 CA CYS A 7 4.805 3.415 -2.291 1.00 0.88 C ATOM 79 C CYS A 7 4.443 4.494 -3.299 1.00 0.58 C ATOM 80 O CYS A 7 5.075 5.547 -3.352 1.00 0.75 O ATOM 81 CB CYS A 7 4.311 2.044 -2.777 1.00 0.51 C ATOM 82 SG CYS A 7 5.019 1.491 -4.362 1.00 1.33 S ATOM 0 H CYS A 7 3.372 4.302 -1.055 1.00 1.63 H new ATOM 0 HA CYS A 7 5.889 3.364 -2.188 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.540 1.300 -2.014 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.226 2.078 -2.873 1.00 0.51 H new ATOM 87 N VAL A 8 3.411 4.234 -4.082 1.00 0.59 N ATOM 88 CA VAL A 8 2.905 5.201 -5.031 1.00 0.57 C ATOM 89 C VAL A 8 1.790 6.017 -4.370 1.00 0.57 C ATOM 90 O VAL A 8 1.455 5.772 -3.213 1.00 0.65 O ATOM 91 CB VAL A 8 2.393 4.500 -6.308 1.00 0.88 C ATOM 92 CG1 VAL A 8 2.376 5.464 -7.473 1.00 1.16 C ATOM 93 CG2 VAL A 8 3.252 3.292 -6.640 1.00 0.96 C ATOM 0 H VAL A 8 2.904 3.349 -4.076 1.00 0.59 H new ATOM 0 HA VAL A 8 3.712 5.871 -5.327 1.00 0.57 H new ATOM 0 HB VAL A 8 1.374 4.159 -6.122 1.00 0.88 H new ATOM 0 HG11 VAL A 8 2.012 4.952 -8.364 1.00 1.16 H new ATOM 0 HG12 VAL A 8 1.718 6.302 -7.242 1.00 1.16 H new ATOM 0 HG13 VAL A 8 3.385 5.834 -7.654 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.873 2.813 -7.543 1.00 0.96 H new ATOM 0 HG22 VAL A 8 4.281 3.611 -6.803 1.00 0.96 H new ATOM 0 HG23 VAL A 8 3.219 2.583 -5.813 1.00 0.96 H new ATOM 103 N ALA A 9 1.202 6.956 -5.109 1.00 0.73 N ATOM 104 CA ALA A 9 0.185 7.861 -4.564 1.00 0.90 C ATOM 105 C ALA A 9 -0.994 7.113 -3.932 1.00 0.93 C ATOM 106 O ALA A 9 -1.595 7.592 -2.970 1.00 1.91 O ATOM 107 CB ALA A 9 -0.314 8.797 -5.654 1.00 1.18 C ATOM 0 H ALA A 9 1.413 7.112 -6.095 1.00 0.73 H new ATOM 0 HA ALA A 9 0.660 8.437 -3.769 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -1.069 9.466 -5.241 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.520 9.384 -6.039 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.751 8.212 -6.464 1.00 1.18 H new ATOM 113 N GLY A 10 -1.331 5.952 -4.482 1.00 0.53 N ATOM 114 CA GLY A 10 -2.410 5.156 -3.923 1.00 0.42 C ATOM 115 C GLY A 10 -1.928 3.807 -3.430 1.00 0.35 C ATOM 116 O GLY A 10 -2.726 2.923 -3.100 1.00 0.46 O ATOM 0 H GLY A 10 -0.879 5.548 -5.302 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -2.871 5.699 -3.098 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -3.182 5.010 -4.679 1.00 0.42 H new ATOM 120 N TYR A 11 -0.614 3.654 -3.353 1.00 0.31 N ATOM 121 CA TYR A 11 -0.021 2.373 -3.025 1.00 0.30 C ATOM 122 C TYR A 11 0.695 2.403 -1.689 1.00 0.38 C ATOM 123 O TYR A 11 1.458 3.322 -1.390 1.00 0.60 O ATOM 124 CB TYR A 11 0.953 1.930 -4.113 1.00 0.31 C ATOM 125 CG TYR A 11 0.281 1.292 -5.300 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.012 -0.061 -5.295 1.00 0.31 C ATOM 127 CD2 TYR A 11 -0.059 2.036 -6.424 1.00 0.46 C ATOM 128 CE1 TYR A 11 -0.623 -0.661 -6.373 1.00 0.35 C ATOM 129 CE2 TYR A 11 -0.673 1.442 -7.511 1.00 0.51 C ATOM 130 CZ TYR A 11 -0.952 0.092 -7.479 1.00 0.38 C ATOM 131 OH TYR A 11 -1.556 -0.510 -8.554 1.00 0.50 O ATOM 0 H TYR A 11 0.059 4.403 -3.514 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.840 1.657 -2.957 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.525 2.794 -4.451 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.665 1.224 -3.686 1.00 0.31 H new ATOM 0 HD1 TYR A 11 0.243 -0.656 -4.431 1.00 0.31 H new ATOM 0 HD2 TYR A 11 0.160 3.093 -6.448 1.00 0.46 H new ATOM 0 HE1 TYR A 11 -0.844 -1.718 -6.352 1.00 0.35 H new ATOM 0 HE2 TYR A 11 -0.932 2.031 -8.379 1.00 0.51 H new ATOM 0 HH TYR A 11 -1.724 0.158 -9.251 1.00 0.50 H new ATOM 141 N MET A 12 0.437 1.381 -0.901 1.00 0.41 N ATOM 142 CA MET A 12 1.127 1.162 0.352 1.00 0.48 C ATOM 143 C MET A 12 2.099 0.007 0.169 1.00 0.45 C ATOM 144 O MET A 12 1.834 -0.899 -0.619 1.00 0.59 O ATOM 145 CB MET A 12 0.110 0.844 1.452 1.00 0.57 C ATOM 146 CG MET A 12 -0.806 -0.328 1.115 1.00 0.63 C ATOM 147 SD MET A 12 -2.008 -0.673 2.415 1.00 1.00 S ATOM 148 CE MET A 12 -0.923 -1.096 3.776 1.00 1.75 C ATOM 0 H MET A 12 -0.265 0.672 -1.114 1.00 0.41 H new ATOM 0 HA MET A 12 1.677 2.056 0.646 1.00 0.48 H new ATOM 0 HB2 MET A 12 0.644 0.623 2.376 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.499 1.728 1.639 1.00 0.57 H new ATOM 0 HG2 MET A 12 -1.334 -0.115 0.186 1.00 0.63 H new ATOM 0 HG3 MET A 12 -0.201 -1.218 0.941 1.00 0.63 H new ATOM 0 HE1 MET A 12 -1.479 -1.664 4.522 1.00 1.75 H new ATOM 0 HE2 MET A 12 -0.093 -1.698 3.406 1.00 1.75 H new ATOM 0 HE3 MET A 12 -0.535 -0.184 4.229 1.00 1.75 H new ATOM 158 N ARG A 13 3.222 0.039 0.857 1.00 0.52 N ATOM 159 CA ARG A 13 4.201 -1.027 0.715 1.00 0.53 C ATOM 160 C ARG A 13 3.932 -2.116 1.745 1.00 0.52 C ATOM 161 O ARG A 13 3.674 -1.827 2.912 1.00 0.83 O ATOM 162 CB ARG A 13 5.633 -0.506 0.875 1.00 0.72 C ATOM 163 CG ARG A 13 6.625 -1.229 -0.022 1.00 1.27 C ATOM 164 CD ARG A 13 7.979 -1.389 0.648 1.00 1.36 C ATOM 165 NE ARG A 13 7.922 -2.362 1.744 1.00 1.42 N ATOM 166 CZ ARG A 13 8.991 -2.837 2.380 1.00 2.00 C ATOM 167 NH1 ARG A 13 10.208 -2.452 2.022 1.00 2.38 N ATOM 168 NH2 ARG A 13 8.840 -3.706 3.376 1.00 2.51 N ATOM 0 H ARG A 13 3.480 0.778 1.511 1.00 0.52 H new ATOM 0 HA ARG A 13 4.104 -1.437 -0.290 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.655 0.560 0.648 1.00 0.72 H new ATOM 0 HB3 ARG A 13 5.942 -0.617 1.914 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.230 -2.211 -0.283 1.00 1.27 H new ATOM 0 HG3 ARG A 13 6.743 -0.675 -0.953 1.00 1.27 H new ATOM 0 HD2 ARG A 13 8.715 -1.711 -0.088 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.313 -0.425 1.032 1.00 1.36 H new ATOM 0 HE ARG A 13 7.004 -2.696 2.038 1.00 1.42 H new ATOM 0 HH11 ARG A 13 10.329 -1.789 1.256 1.00 2.38 H new ATOM 0 HH12 ARG A 13 11.024 -2.819 2.512 1.00 2.38 H new ATOM 0 HH21 ARG A 13 7.906 -4.008 3.652 1.00 2.51 H new ATOM 0 HH22 ARG A 13 9.659 -4.070 3.864 1.00 2.51 H new ATOM 182 N THR A 14 3.985 -3.358 1.307 1.00 0.37 N ATOM 183 CA THR A 14 3.711 -4.487 2.175 1.00 0.48 C ATOM 184 C THR A 14 5.021 -5.071 2.721 1.00 0.43 C ATOM 185 O THR A 14 6.108 -4.676 2.285 1.00 0.39 O ATOM 186 CB THR A 14 2.931 -5.575 1.405 1.00 0.64 C ATOM 187 OG1 THR A 14 3.731 -6.091 0.335 1.00 0.67 O ATOM 188 CG2 THR A 14 1.637 -5.007 0.836 1.00 0.80 C ATOM 0 H THR A 14 4.217 -3.613 0.347 1.00 0.37 H new ATOM 0 HA THR A 14 3.104 -4.141 3.012 1.00 0.48 H new ATOM 0 HB THR A 14 2.691 -6.378 2.102 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.228 -6.781 -0.146 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.102 -5.789 0.297 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.014 -4.636 1.650 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.868 -4.189 0.153 1.00 0.80 H new ATOM 196 N PRO A 15 4.947 -6.012 3.684 1.00 0.58 N ATOM 197 CA PRO A 15 6.126 -6.701 4.223 1.00 0.62 C ATOM 198 C PRO A 15 6.721 -7.689 3.216 1.00 0.64 C ATOM 199 O PRO A 15 7.634 -8.452 3.538 1.00 0.83 O ATOM 200 CB PRO A 15 5.589 -7.452 5.456 1.00 0.81 C ATOM 201 CG PRO A 15 4.212 -6.924 5.685 1.00 1.15 C ATOM 202 CD PRO A 15 3.716 -6.467 4.347 1.00 0.81 C ATOM 0 HA PRO A 15 6.929 -6.003 4.459 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.571 -8.528 5.282 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.223 -7.280 6.326 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.562 -7.695 6.099 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.224 -6.100 6.399 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.234 -7.275 3.796 1.00 0.81 H new ATOM 0 HD3 PRO A 15 2.985 -5.664 4.439 1.00 0.81 H new ATOM 210 N ASP A 16 6.186 -7.678 2.000 1.00 0.61 N ATOM 211 CA ASP A 16 6.703 -8.511 0.918 1.00 0.75 C ATOM 212 C ASP A 16 7.675 -7.710 0.054 1.00 0.71 C ATOM 213 O ASP A 16 8.382 -8.256 -0.792 1.00 0.95 O ATOM 214 CB ASP A 16 5.536 -9.040 0.077 1.00 0.90 C ATOM 215 CG ASP A 16 5.975 -9.865 -1.120 1.00 1.42 C ATOM 216 OD1 ASP A 16 6.453 -11.008 -0.932 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.813 -9.388 -2.263 1.00 2.10 O ATOM 0 H ASP A 16 5.389 -7.098 1.737 1.00 0.61 H new ATOM 0 HA ASP A 16 7.244 -9.358 1.340 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.889 -9.648 0.710 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.939 -8.197 -0.272 1.00 0.90 H new ATOM 222 N GLY A 17 7.701 -6.400 0.281 1.00 0.52 N ATOM 223 CA GLY A 17 8.604 -5.528 -0.445 1.00 0.62 C ATOM 224 C GLY A 17 7.949 -4.934 -1.673 1.00 0.56 C ATOM 225 O GLY A 17 8.543 -4.113 -2.373 1.00 0.86 O ATOM 0 H GLY A 17 7.107 -5.925 0.961 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.940 -4.725 0.212 1.00 0.62 H new ATOM 0 HA3 GLY A 17 9.490 -6.089 -0.742 1.00 0.62 H new ATOM 229 N ARG A 18 6.720 -5.350 -1.937 1.00 0.45 N ATOM 230 CA ARG A 18 5.971 -4.850 -3.082 1.00 0.49 C ATOM 231 C ARG A 18 4.905 -3.859 -2.628 1.00 0.38 C ATOM 232 O ARG A 18 4.779 -3.567 -1.435 1.00 0.50 O ATOM 233 CB ARG A 18 5.335 -5.998 -3.878 1.00 0.72 C ATOM 234 CG ARG A 18 6.297 -6.707 -4.824 1.00 1.54 C ATOM 235 CD ARG A 18 7.432 -7.393 -4.077 1.00 2.10 C ATOM 236 NE ARG A 18 8.375 -8.045 -4.982 1.00 2.61 N ATOM 237 CZ ARG A 18 9.296 -8.919 -4.583 1.00 3.23 C ATOM 238 NH1 ARG A 18 9.413 -9.216 -3.295 1.00 3.54 N ATOM 239 NH2 ARG A 18 10.112 -9.480 -5.469 1.00 3.91 N ATOM 0 H ARG A 18 6.218 -6.035 -1.372 1.00 0.45 H new ATOM 0 HA ARG A 18 6.670 -4.335 -3.741 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.926 -6.728 -3.179 1.00 0.72 H new ATOM 0 HB3 ARG A 18 4.498 -5.605 -4.455 1.00 0.72 H new ATOM 0 HG2 ARG A 18 5.750 -7.446 -5.410 1.00 1.54 H new ATOM 0 HG3 ARG A 18 6.711 -5.985 -5.528 1.00 1.54 H new ATOM 0 HD2 ARG A 18 7.962 -6.658 -3.471 1.00 2.10 H new ATOM 0 HD3 ARG A 18 7.018 -8.133 -3.392 1.00 2.10 H new ATOM 0 HE ARG A 18 8.325 -7.818 -5.975 1.00 2.61 H new ATOM 0 HH11 ARG A 18 8.797 -8.775 -2.612 1.00 3.54 H new ATOM 0 HH12 ARG A 18 10.118 -9.886 -2.988 1.00 3.54 H new ATOM 0 HH21 ARG A 18 10.033 -9.241 -6.458 1.00 3.91 H new ATOM 0 HH22 ARG A 18 10.817 -10.150 -5.161 1.00 3.91 H new ATOM 253 N CYS A 19 4.141 -3.341 -3.579 1.00 0.33 N ATOM 254 CA CYS A 19 3.151 -2.320 -3.284 1.00 0.36 C ATOM 255 C CYS A 19 1.732 -2.854 -3.489 1.00 0.39 C ATOM 256 O CYS A 19 1.486 -3.674 -4.375 1.00 0.56 O ATOM 257 CB CYS A 19 3.398 -1.092 -4.166 1.00 0.51 C ATOM 258 SG CYS A 19 5.134 -0.527 -4.159 1.00 0.57 S ATOM 0 H CYS A 19 4.189 -3.612 -4.561 1.00 0.33 H new ATOM 0 HA CYS A 19 3.248 -2.033 -2.237 1.00 0.36 H new ATOM 0 HB2 CYS A 19 3.104 -1.325 -5.190 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.758 -0.277 -3.828 1.00 0.51 H new ATOM 263 N LYS A 20 0.813 -2.398 -2.653 1.00 0.36 N ATOM 264 CA LYS A 20 -0.584 -2.790 -2.741 1.00 0.44 C ATOM 265 C LYS A 20 -1.441 -1.541 -2.612 1.00 0.37 C ATOM 266 O LYS A 20 -1.123 -0.657 -1.824 1.00 0.34 O ATOM 267 CB LYS A 20 -0.931 -3.789 -1.634 1.00 0.58 C ATOM 268 CG LYS A 20 -2.276 -4.466 -1.827 1.00 1.13 C ATOM 269 CD LYS A 20 -2.617 -5.372 -0.659 1.00 1.45 C ATOM 270 CE LYS A 20 -3.798 -6.277 -0.982 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.506 -7.193 -2.120 1.00 2.73 N ATOM 0 H LYS A 20 1.015 -1.746 -1.895 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.772 -3.274 -3.699 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -0.153 -4.551 -1.587 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.928 -3.271 -0.675 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -3.052 -3.709 -1.940 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.262 -5.048 -2.748 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -1.750 -5.981 -0.404 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.850 -4.766 0.217 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -4.056 -6.865 -0.101 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.668 -5.666 -1.223 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -4.154 -8.006 -2.086 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.635 -6.684 -3.018 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -2.524 -7.530 -2.052 1.00 2.73 H new ATOM 285 N PRO A 21 -2.513 -1.418 -3.395 1.00 0.42 N ATOM 286 CA PRO A 21 -3.336 -0.214 -3.388 1.00 0.42 C ATOM 287 C PRO A 21 -4.313 -0.169 -2.215 1.00 0.36 C ATOM 288 O PRO A 21 -5.288 -0.916 -2.166 1.00 0.36 O ATOM 289 CB PRO A 21 -4.074 -0.317 -4.707 1.00 0.53 C ATOM 290 CG PRO A 21 -4.255 -1.781 -4.909 1.00 0.57 C ATOM 291 CD PRO A 21 -3.009 -2.423 -4.355 1.00 0.53 C ATOM 0 HA PRO A 21 -2.744 0.695 -3.275 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -5.032 0.202 -4.669 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.502 0.130 -5.520 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.145 -2.141 -4.392 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.382 -2.018 -5.965 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.228 -3.373 -3.867 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.279 -2.627 -5.138 1.00 0.53 H new ATOM 299 N THR A 22 -4.067 0.755 -1.301 1.00 0.42 N ATOM 300 CA THR A 22 -4.825 0.845 -0.056 1.00 0.47 C ATOM 301 C THR A 22 -6.222 1.432 -0.294 1.00 0.38 C ATOM 302 O THR A 22 -6.994 1.653 0.647 1.00 0.42 O ATOM 303 CB THR A 22 -4.057 1.707 0.978 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.727 1.706 2.246 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.896 3.138 0.473 1.00 1.11 C ATOM 0 H THR A 22 -3.339 1.463 -1.397 1.00 0.42 H new ATOM 0 HA THR A 22 -4.945 -0.165 0.336 1.00 0.47 H new ATOM 0 HB THR A 22 -3.068 1.268 1.109 1.00 0.70 H new ATOM 0 HG1 THR A 22 -5.696 1.754 2.104 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.354 3.726 1.214 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.339 3.133 -0.464 1.00 1.11 H new ATOM 0 HG23 THR A 22 -4.879 3.578 0.308 1.00 1.11 H new ATOM 313 N PHE A 23 -6.569 1.643 -1.560 1.00 0.36 N ATOM 314 CA PHE A 23 -7.816 2.318 -1.894 1.00 0.43 C ATOM 315 C PHE A 23 -9.005 1.467 -1.474 1.00 0.34 C ATOM 316 O PHE A 23 -10.017 1.978 -0.998 1.00 0.43 O ATOM 317 CB PHE A 23 -7.887 2.645 -3.396 1.00 0.58 C ATOM 318 CG PHE A 23 -8.350 1.504 -4.268 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.453 0.571 -4.749 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.692 1.369 -4.598 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.880 -0.480 -5.544 1.00 0.70 C ATOM 322 CE2 PHE A 23 -10.127 0.325 -5.387 1.00 0.83 C ATOM 323 CZ PHE A 23 -9.219 -0.603 -5.862 1.00 0.81 C ATOM 0 H PHE A 23 -6.009 1.359 -2.364 1.00 0.36 H new ATOM 0 HA PHE A 23 -7.849 3.260 -1.347 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.561 3.490 -3.539 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -6.900 2.964 -3.732 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.405 0.662 -4.502 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.405 2.092 -4.231 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -7.167 -1.202 -5.915 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -11.174 0.233 -5.633 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.555 -1.422 -6.480 1.00 0.81 H new ATOM 333 N TYR A 24 -8.870 0.159 -1.617 1.00 0.32 N ATOM 334 CA TYR A 24 -9.966 -0.733 -1.318 1.00 0.47 C ATOM 335 C TYR A 24 -10.133 -0.869 0.191 1.00 0.45 C ATOM 336 O TYR A 24 -11.185 -1.275 0.673 1.00 0.65 O ATOM 337 CB TYR A 24 -9.761 -2.101 -1.970 1.00 0.90 C ATOM 338 CG TYR A 24 -8.889 -3.025 -1.167 1.00 0.58 C ATOM 339 CD1 TYR A 24 -9.417 -3.810 -0.156 1.00 1.31 C ATOM 340 CD2 TYR A 24 -7.533 -3.121 -1.443 1.00 0.70 C ATOM 341 CE1 TYR A 24 -8.618 -4.669 0.563 1.00 2.25 C ATOM 342 CE2 TYR A 24 -6.726 -3.974 -0.733 1.00 1.56 C ATOM 343 CZ TYR A 24 -7.294 -4.702 0.351 1.00 2.37 C ATOM 344 OH TYR A 24 -6.481 -5.617 0.982 1.00 3.35 O ATOM 0 H TYR A 24 -8.017 -0.301 -1.936 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.879 -0.306 -1.734 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.733 -2.572 -2.121 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -9.318 -1.962 -2.956 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -10.471 -3.747 0.071 1.00 1.31 H new ATOM 0 HD2 TYR A 24 -7.106 -2.515 -2.229 1.00 0.70 H new ATOM 0 HE1 TYR A 24 -9.060 -5.321 1.302 1.00 2.25 H new ATOM 0 HE2 TYR A 24 -5.684 -4.091 -0.991 1.00 1.56 H new ATOM 0 HH TYR A 24 -6.988 -6.437 1.160 1.00 3.35 H new ATOM 354 N GLN A 25 -9.093 -0.502 0.930 1.00 0.43 N ATOM 355 CA GLN A 25 -9.121 -0.591 2.380 1.00 0.67 C ATOM 356 C GLN A 25 -9.890 0.581 2.961 1.00 0.70 C ATOM 357 O GLN A 25 -10.600 0.440 3.956 1.00 0.96 O ATOM 358 CB GLN A 25 -7.703 -0.627 2.944 1.00 0.79 C ATOM 359 CG GLN A 25 -6.980 -1.935 2.678 1.00 0.91 C ATOM 360 CD GLN A 25 -5.547 -1.914 3.167 1.00 1.32 C ATOM 361 OE1 GLN A 25 -5.209 -1.196 4.108 1.00 1.87 O ATOM 362 NE2 GLN A 25 -4.697 -2.720 2.547 1.00 2.12 N ATOM 0 H GLN A 25 -8.220 -0.140 0.546 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.625 -1.516 2.660 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -7.128 0.192 2.512 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.744 -0.455 4.020 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -7.516 -2.749 3.167 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -6.993 -2.143 1.608 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -5.017 -3.299 1.771 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -3.723 -2.761 2.846 1.00 2.12 H new ATOM 371 N LEU A 26 -9.760 1.743 2.327 1.00 0.59 N ATOM 372 CA LEU A 26 -10.520 2.907 2.757 1.00 0.83 C ATOM 373 C LEU A 26 -11.994 2.773 2.375 1.00 0.81 C ATOM 374 O LEU A 26 -12.862 3.354 3.028 1.00 1.07 O ATOM 375 CB LEU A 26 -9.918 4.206 2.203 1.00 1.04 C ATOM 376 CG LEU A 26 -9.681 4.258 0.697 1.00 0.91 C ATOM 377 CD1 LEU A 26 -10.884 4.867 -0.017 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.418 5.042 0.382 1.00 1.17 C ATOM 0 H LEU A 26 -9.146 1.901 1.528 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.460 2.957 3.844 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.578 5.030 2.473 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -8.966 4.382 2.704 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.551 3.238 0.336 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -10.694 4.895 -1.090 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -11.769 4.261 0.180 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.049 5.880 0.349 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.266 5.068 -0.697 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -8.518 6.060 0.759 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -7.563 4.561 0.858 1.00 1.17 H new ATOM 390 N ILE A 27 -12.285 2.018 1.318 1.00 0.57 N ATOM 391 CA ILE A 27 -13.678 1.780 0.935 1.00 0.65 C ATOM 392 C ILE A 27 -14.307 0.608 1.687 1.00 0.74 C ATOM 393 O ILE A 27 -15.462 0.691 2.108 1.00 1.01 O ATOM 394 CB ILE A 27 -13.853 1.557 -0.582 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.686 0.774 -1.168 1.00 0.97 C ATOM 396 CG2 ILE A 27 -14.028 2.887 -1.298 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.774 0.585 -2.666 1.00 1.59 C ATOM 0 H ILE A 27 -11.592 1.568 0.721 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.199 2.695 1.215 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.754 0.962 -0.732 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.756 1.291 -0.930 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.639 -0.204 -0.689 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -14.150 2.712 -2.367 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.911 3.395 -0.911 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -13.149 3.509 -1.131 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.909 0.019 -3.013 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.686 0.041 -2.911 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.790 1.559 -3.155 1.00 1.59 H new ATOM 409 N THR A 28 -13.564 -0.476 1.857 1.00 0.76 N ATOM 410 CA THR A 28 -14.114 -1.666 2.483 1.00 1.06 C ATOM 411 C THR A 28 -13.798 -1.688 3.980 1.00 1.57 C ATOM 412 O THR A 28 -12.886 -2.433 4.396 1.00 2.06 O ATOM 413 CB THR A 28 -13.574 -2.942 1.809 1.00 1.31 C ATOM 414 OG1 THR A 28 -13.506 -2.748 0.386 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.473 -4.135 2.112 1.00 1.54 C ATOM 416 OXT THR A 28 -14.459 -0.943 4.734 1.00 2.21 O ATOM 0 H THR A 28 -12.588 -0.555 1.573 1.00 0.76 H new ATOM 0 HA THR A 28 -15.196 -1.639 2.356 1.00 1.06 H new ATOM 0 HB THR A 28 -12.578 -3.143 2.203 1.00 1.31 H new ATOM 0 HG1 THR A 28 -12.725 -2.198 0.168 1.00 2.14 H new ATOM 0 HG21 THR A 28 -14.073 -5.025 1.626 1.00 1.54 H new ATOM 0 HG22 THR A 28 -14.513 -4.296 3.189 1.00 1.54 H new ATOM 0 HG23 THR A 28 -15.478 -3.938 1.738 1.00 1.54 H new TER 424 THR A 28