USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 30 GLU C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -50:sc= 0.337 USER MOD Single : A 10 THR OG1 : rot 14:sc= -3.29! USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -2.74 X(o=-2.7,f=-2.4) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -4.43! K(o=-4.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.466 -1.098 -6.481 1.00 0.00 N ATOM 2 CA SER A 1 -3.633 -0.598 -5.693 1.00 0.00 C ATOM 3 C SER A 1 -4.088 -1.644 -4.670 1.00 0.00 C ATOM 4 O SER A 1 -4.040 -2.833 -4.920 1.00 0.00 O ATOM 5 CB SER A 1 -4.786 -0.272 -6.662 1.00 0.00 C ATOM 6 OG SER A 1 -5.054 -1.492 -7.342 1.00 0.00 O ATOM 0 H3 SER A 1 -2.175 -0.373 -7.168 1.00 0.00 H new ATOM 0 HA SER A 1 -3.339 0.299 -5.149 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.666 0.081 -6.124 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.503 0.515 -7.361 1.00 0.00 H new ATOM 0 HG SER A 1 -5.786 -1.357 -7.980 1.00 0.00 H new ATOM 12 N CYS A 2 -4.516 -1.139 -3.544 1.00 0.00 N ATOM 13 CA CYS A 2 -5.000 -1.992 -2.425 1.00 0.00 C ATOM 14 C CYS A 2 -6.530 -1.958 -2.318 1.00 0.00 C ATOM 15 O CYS A 2 -7.093 -1.994 -1.243 1.00 0.00 O ATOM 16 CB CYS A 2 -4.292 -1.470 -1.170 1.00 0.00 C ATOM 17 SG CYS A 2 -3.656 0.226 -1.153 1.00 0.00 S ATOM 0 H CYS A 2 -4.550 -0.138 -3.350 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.764 -3.045 -2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.988 -1.567 -0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.454 -2.136 -0.965 1.00 0.00 H new ATOM 22 N VAL A 3 -7.131 -1.899 -3.482 1.00 0.00 N ATOM 23 CA VAL A 3 -8.626 -1.850 -3.691 1.00 0.00 C ATOM 24 C VAL A 3 -9.479 -2.393 -2.552 1.00 0.00 C ATOM 25 O VAL A 3 -10.282 -1.700 -1.962 1.00 0.00 O ATOM 26 CB VAL A 3 -8.935 -2.619 -4.987 1.00 0.00 C ATOM 27 CG1 VAL A 3 -10.455 -2.880 -5.189 1.00 0.00 C ATOM 28 CG2 VAL A 3 -8.453 -1.725 -6.093 1.00 0.00 C ATOM 0 H VAL A 3 -6.611 -1.881 -4.359 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.898 -0.796 -3.743 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.455 -3.597 -4.962 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.610 -3.426 -6.120 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.837 -3.469 -4.355 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.985 -1.928 -5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.638 -2.204 -7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.986 -0.775 -6.052 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.384 -1.546 -5.977 1.00 0.00 H new ATOM 38 N TYR A 4 -9.261 -3.644 -2.297 1.00 0.00 N ATOM 39 CA TYR A 4 -10.014 -4.336 -1.206 1.00 0.00 C ATOM 40 C TYR A 4 -8.995 -4.856 -0.199 1.00 0.00 C ATOM 41 O TYR A 4 -9.284 -5.036 0.968 1.00 0.00 O ATOM 42 CB TYR A 4 -10.813 -5.487 -1.821 1.00 0.00 C ATOM 43 CG TYR A 4 -12.308 -5.121 -1.936 1.00 0.00 C ATOM 44 CD1 TYR A 4 -12.720 -3.956 -2.560 1.00 0.00 C ATOM 45 CD2 TYR A 4 -13.268 -5.964 -1.411 1.00 0.00 C ATOM 46 CE1 TYR A 4 -14.059 -3.643 -2.656 1.00 0.00 C ATOM 47 CE2 TYR A 4 -14.609 -5.651 -1.506 1.00 0.00 C ATOM 48 CZ TYR A 4 -15.013 -4.488 -2.129 1.00 0.00 C ATOM 49 OH TYR A 4 -16.353 -4.176 -2.225 1.00 0.00 O ATOM 0 H TYR A 4 -8.591 -4.229 -2.796 1.00 0.00 H new ATOM 0 HA TYR A 4 -10.708 -3.663 -0.703 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.416 -5.724 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -10.700 -6.382 -1.209 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -11.984 -3.285 -2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.966 -6.878 -0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -14.363 -2.730 -3.147 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.347 -6.321 -1.090 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.884 -4.882 -1.801 1.00 0.00 H new ATOM 59 N ILE A 5 -7.822 -5.076 -0.724 1.00 0.00 N ATOM 60 CA ILE A 5 -6.681 -5.581 0.054 1.00 0.00 C ATOM 61 C ILE A 5 -5.997 -4.418 0.842 1.00 0.00 C ATOM 62 O ILE A 5 -6.481 -3.305 0.818 1.00 0.00 O ATOM 63 CB ILE A 5 -5.746 -6.301 -0.996 1.00 0.00 C ATOM 64 CG1 ILE A 5 -4.852 -5.306 -1.773 1.00 0.00 C ATOM 65 CG2 ILE A 5 -6.587 -7.134 -2.004 1.00 0.00 C ATOM 66 CD1 ILE A 5 -3.547 -5.985 -2.210 1.00 0.00 C ATOM 0 H ILE A 5 -7.610 -4.915 -1.709 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.966 -6.292 0.830 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.094 -6.963 -0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.386 -4.934 -2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.628 -4.443 -1.146 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.922 -7.621 -2.718 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.157 -7.890 -1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.272 -6.475 -2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.930 -5.271 -2.755 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.006 -6.334 -1.330 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.776 -6.833 -2.855 1.00 0.00 H new ATOM 78 N PRO A 6 -4.908 -4.690 1.523 1.00 0.00 N ATOM 79 CA PRO A 6 -4.056 -3.681 2.208 1.00 0.00 C ATOM 80 C PRO A 6 -3.006 -3.112 1.253 1.00 0.00 C ATOM 81 O PRO A 6 -2.913 -1.910 1.123 1.00 0.00 O ATOM 82 CB PRO A 6 -3.448 -4.429 3.386 1.00 0.00 C ATOM 83 CG PRO A 6 -3.515 -5.930 3.005 1.00 0.00 C ATOM 84 CD PRO A 6 -4.372 -6.046 1.724 1.00 0.00 C ATOM 0 HA PRO A 6 -4.617 -2.810 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.419 -4.115 3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.002 -4.232 4.304 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.514 -6.327 2.834 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -3.955 -6.512 3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.773 -6.368 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.172 -6.776 1.845 1.00 0.00 H new ATOM 92 N CYS A 7 -2.247 -3.985 0.642 1.00 0.00 N ATOM 93 CA CYS A 7 -1.179 -3.607 -0.335 1.00 0.00 C ATOM 94 C CYS A 7 -0.474 -4.873 -0.847 1.00 0.00 C ATOM 95 O CYS A 7 -0.313 -5.050 -2.036 1.00 0.00 O ATOM 96 CB CYS A 7 -0.136 -2.699 0.316 1.00 0.00 C ATOM 97 SG CYS A 7 1.192 -2.248 -0.825 1.00 0.00 S ATOM 0 H CYS A 7 -2.329 -4.991 0.788 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.651 -3.074 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.622 -1.794 0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.290 -3.203 1.184 1.00 0.00 H new ATOM 102 N THR A 8 -0.089 -5.688 0.104 1.00 0.00 N ATOM 103 CA THR A 8 0.620 -6.999 -0.081 1.00 0.00 C ATOM 104 C THR A 8 1.649 -7.149 -1.198 1.00 0.00 C ATOM 105 O THR A 8 1.890 -8.241 -1.678 1.00 0.00 O ATOM 106 CB THR A 8 -0.499 -8.063 -0.226 1.00 0.00 C ATOM 107 OG1 THR A 8 0.066 -9.302 0.177 1.00 0.00 O ATOM 108 CG2 THR A 8 -1.001 -8.268 -1.664 1.00 0.00 C ATOM 0 H THR A 8 -0.254 -5.475 1.088 1.00 0.00 H new ATOM 0 HA THR A 8 1.265 -7.109 0.791 1.00 0.00 H new ATOM 0 HB THR A 8 -1.345 -7.722 0.370 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.915 -9.443 -0.293 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.782 -9.029 -1.672 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.404 -7.330 -2.046 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.173 -8.591 -2.296 1.00 0.00 H new ATOM 116 N VAL A 9 2.238 -6.051 -1.566 1.00 0.00 N ATOM 117 CA VAL A 9 3.255 -6.090 -2.664 1.00 0.00 C ATOM 118 C VAL A 9 4.381 -5.079 -2.427 1.00 0.00 C ATOM 119 O VAL A 9 5.541 -5.441 -2.407 1.00 0.00 O ATOM 120 CB VAL A 9 2.497 -5.813 -4.002 1.00 0.00 C ATOM 121 CG1 VAL A 9 3.453 -6.019 -5.196 1.00 0.00 C ATOM 122 CG2 VAL A 9 1.286 -6.797 -4.144 1.00 0.00 C ATOM 0 H VAL A 9 2.066 -5.131 -1.162 1.00 0.00 H new ATOM 0 HA VAL A 9 3.740 -7.065 -2.700 1.00 0.00 H new ATOM 0 HB VAL A 9 2.134 -4.785 -3.993 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.920 -5.825 -6.127 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.295 -5.333 -5.110 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.820 -7.045 -5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.763 -6.597 -5.079 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.650 -7.824 -4.144 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.601 -6.655 -3.308 1.00 0.00 H new ATOM 132 N THR A 10 3.998 -3.843 -2.254 1.00 0.00 N ATOM 133 CA THR A 10 4.999 -2.751 -2.014 1.00 0.00 C ATOM 134 C THR A 10 5.153 -2.493 -0.508 1.00 0.00 C ATOM 135 O THR A 10 5.929 -1.656 -0.094 1.00 0.00 O ATOM 136 CB THR A 10 4.528 -1.486 -2.726 1.00 0.00 C ATOM 137 OG1 THR A 10 3.219 -1.256 -2.248 1.00 0.00 O ATOM 138 CG2 THR A 10 4.341 -1.721 -4.240 1.00 0.00 C ATOM 0 H THR A 10 3.026 -3.535 -2.268 1.00 0.00 H new ATOM 0 HA THR A 10 5.971 -3.050 -2.407 1.00 0.00 H new ATOM 0 HB THR A 10 5.250 -0.687 -2.554 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.057 -1.812 -1.457 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.005 -0.798 -4.713 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.289 -2.030 -4.680 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.596 -2.501 -4.398 1.00 0.00 H new ATOM 146 N ALA A 11 4.399 -3.225 0.276 1.00 0.00 N ATOM 147 CA ALA A 11 4.451 -3.083 1.755 1.00 0.00 C ATOM 148 C ALA A 11 5.857 -3.441 2.283 1.00 0.00 C ATOM 149 O ALA A 11 6.193 -3.140 3.411 1.00 0.00 O ATOM 150 CB ALA A 11 3.400 -4.014 2.369 1.00 0.00 C ATOM 0 H ALA A 11 3.739 -3.927 -0.059 1.00 0.00 H new ATOM 0 HA ALA A 11 4.241 -2.050 2.034 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.424 -3.923 3.455 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.411 -3.738 2.003 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.617 -5.044 2.086 1.00 0.00 H new ATOM 156 N LEU A 12 6.623 -4.080 1.428 1.00 0.00 N ATOM 157 CA LEU A 12 8.013 -4.509 1.750 1.00 0.00 C ATOM 158 C LEU A 12 8.880 -3.341 2.228 1.00 0.00 C ATOM 159 O LEU A 12 9.628 -3.476 3.177 1.00 0.00 O ATOM 160 CB LEU A 12 8.637 -5.142 0.486 1.00 0.00 C ATOM 161 CG LEU A 12 8.306 -6.658 0.433 1.00 0.00 C ATOM 162 CD1 LEU A 12 8.437 -7.157 -1.021 1.00 0.00 C ATOM 163 CD2 LEU A 12 9.301 -7.437 1.324 1.00 0.00 C ATOM 0 H LEU A 12 6.324 -4.328 0.485 1.00 0.00 H new ATOM 0 HA LEU A 12 7.971 -5.232 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 12 8.254 -4.646 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.717 -4.997 0.492 1.00 0.00 H new ATOM 0 HG LEU A 12 7.289 -6.819 0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.205 -8.221 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.742 -6.609 -1.658 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.456 -6.993 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.067 -8.501 1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.317 -7.275 0.963 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.221 -7.085 2.352 1.00 0.00 H new ATOM 175 N LEU A 13 8.747 -2.228 1.550 1.00 0.00 N ATOM 176 CA LEU A 13 9.524 -1.017 1.901 1.00 0.00 C ATOM 177 C LEU A 13 8.779 -0.152 2.931 1.00 0.00 C ATOM 178 O LEU A 13 9.289 0.855 3.380 1.00 0.00 O ATOM 179 CB LEU A 13 9.805 -0.211 0.601 1.00 0.00 C ATOM 180 CG LEU A 13 8.481 0.229 -0.087 1.00 0.00 C ATOM 181 CD1 LEU A 13 8.537 1.735 -0.448 1.00 0.00 C ATOM 182 CD2 LEU A 13 8.273 -0.584 -1.387 1.00 0.00 C ATOM 0 H LEU A 13 8.119 -2.114 0.755 1.00 0.00 H new ATOM 0 HA LEU A 13 10.466 -1.316 2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.404 0.668 0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.391 -0.820 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 13 7.657 0.050 0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.604 2.029 -0.929 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.678 2.322 0.460 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.369 1.915 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.345 -0.273 -1.866 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.108 -0.407 -2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.220 -1.646 -1.147 1.00 0.00 H new ATOM 194 N GLY A 14 7.590 -0.592 3.267 1.00 0.00 N ATOM 195 CA GLY A 14 6.731 0.125 4.257 1.00 0.00 C ATOM 196 C GLY A 14 5.798 1.108 3.554 1.00 0.00 C ATOM 197 O GLY A 14 5.536 2.181 4.064 1.00 0.00 O ATOM 0 H GLY A 14 7.171 -1.440 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.145 -0.596 4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.359 0.659 4.970 1.00 0.00 H new ATOM 201 N CYS A 15 5.324 0.711 2.399 1.00 0.00 N ATOM 202 CA CYS A 15 4.403 1.595 1.625 1.00 0.00 C ATOM 203 C CYS A 15 2.942 1.465 2.107 1.00 0.00 C ATOM 204 O CYS A 15 2.165 0.650 1.646 1.00 0.00 O ATOM 205 CB CYS A 15 4.563 1.225 0.134 1.00 0.00 C ATOM 206 SG CYS A 15 4.182 2.529 -1.059 1.00 0.00 S ATOM 0 H CYS A 15 5.535 -0.185 1.961 1.00 0.00 H new ATOM 0 HA CYS A 15 4.661 2.643 1.779 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.591 0.901 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.921 0.370 -0.077 1.00 0.00 H new ATOM 211 N SER A 16 2.656 2.326 3.051 1.00 0.00 N ATOM 212 CA SER A 16 1.322 2.445 3.720 1.00 0.00 C ATOM 213 C SER A 16 0.204 2.833 2.753 1.00 0.00 C ATOM 214 O SER A 16 0.236 3.889 2.152 1.00 0.00 O ATOM 215 CB SER A 16 1.386 3.509 4.794 1.00 0.00 C ATOM 216 OG SER A 16 2.331 3.025 5.737 1.00 0.00 O ATOM 0 H SER A 16 3.340 2.994 3.406 1.00 0.00 H new ATOM 0 HA SER A 16 1.096 1.462 4.134 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.697 4.468 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.411 3.662 5.256 1.00 0.00 H new ATOM 0 HG SER A 16 2.425 3.672 6.467 1.00 0.00 H new ATOM 222 N CYS A 17 -0.761 1.962 2.652 1.00 0.00 N ATOM 223 CA CYS A 17 -1.913 2.215 1.740 1.00 0.00 C ATOM 224 C CYS A 17 -2.767 3.404 2.186 1.00 0.00 C ATOM 225 O CYS A 17 -3.135 3.537 3.337 1.00 0.00 O ATOM 226 CB CYS A 17 -2.778 0.962 1.676 1.00 0.00 C ATOM 227 SG CYS A 17 -4.235 1.042 0.604 1.00 0.00 S ATOM 0 H CYS A 17 -0.802 1.081 3.164 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.510 2.460 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.154 0.133 1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.110 0.724 2.687 1.00 0.00 H new ATOM 232 N SER A 18 -3.039 4.226 1.210 1.00 0.00 N ATOM 233 CA SER A 18 -3.857 5.460 1.382 1.00 0.00 C ATOM 234 C SER A 18 -4.742 5.478 0.138 1.00 0.00 C ATOM 235 O SER A 18 -4.223 5.320 -0.950 1.00 0.00 O ATOM 236 CB SER A 18 -2.934 6.693 1.413 1.00 0.00 C ATOM 237 OG SER A 18 -1.967 6.386 2.408 1.00 0.00 O ATOM 0 H SER A 18 -2.711 4.084 0.255 1.00 0.00 H new ATOM 0 HA SER A 18 -4.434 5.476 2.306 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.466 6.863 0.443 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.488 7.598 1.663 1.00 0.00 H new ATOM 0 HG SER A 18 -1.334 7.129 2.489 1.00 0.00 H new ATOM 243 N ASN A 19 -6.028 5.661 0.328 1.00 0.00 N ATOM 244 CA ASN A 19 -7.021 5.697 -0.802 1.00 0.00 C ATOM 245 C ASN A 19 -6.770 4.524 -1.768 1.00 0.00 C ATOM 246 O ASN A 19 -6.796 4.649 -2.977 1.00 0.00 O ATOM 247 CB ASN A 19 -6.917 7.072 -1.561 1.00 0.00 C ATOM 248 CG ASN A 19 -5.507 7.402 -2.069 1.00 0.00 C ATOM 249 OD1 ASN A 19 -5.111 7.005 -3.147 1.00 0.00 O ATOM 250 ND2 ASN A 19 -4.720 8.125 -1.320 1.00 0.00 N ATOM 0 H ASN A 19 -6.446 5.791 1.249 1.00 0.00 H new ATOM 0 HA ASN A 19 -8.028 5.597 -0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.603 7.060 -2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.247 7.869 -0.894 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.779 8.353 -1.641 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.046 8.462 -0.414 1.00 0.00 H new ATOM 257 N ARG A 20 -6.532 3.402 -1.134 1.00 0.00 N ATOM 258 CA ARG A 20 -6.252 2.102 -1.824 1.00 0.00 C ATOM 259 C ARG A 20 -5.066 2.193 -2.801 1.00 0.00 C ATOM 260 O ARG A 20 -5.059 1.618 -3.872 1.00 0.00 O ATOM 261 CB ARG A 20 -7.540 1.644 -2.561 1.00 0.00 C ATOM 262 CG ARG A 20 -8.396 0.751 -1.610 1.00 0.00 C ATOM 263 CD ARG A 20 -9.877 1.137 -1.787 1.00 0.00 C ATOM 264 NE ARG A 20 -10.253 0.957 -3.227 1.00 0.00 N ATOM 265 CZ ARG A 20 -11.458 0.604 -3.602 1.00 0.00 C ATOM 266 NH1 ARG A 20 -12.404 0.391 -2.725 1.00 0.00 N ATOM 267 NH2 ARG A 20 -11.679 0.472 -4.880 1.00 0.00 N ATOM 0 H ARG A 20 -6.520 3.332 -0.116 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.967 1.368 -1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.117 2.512 -2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.278 1.088 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.248 -0.303 -1.844 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.087 0.894 -0.574 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.508 0.515 -1.151 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.037 2.171 -1.481 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.544 1.115 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.210 0.499 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.336 0.117 -3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.927 0.642 -5.548 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.604 0.199 -5.212 1.00 0.00 H new ATOM 281 N VAL A 21 -4.094 2.951 -2.371 1.00 0.00 N ATOM 282 CA VAL A 21 -2.838 3.167 -3.153 1.00 0.00 C ATOM 283 C VAL A 21 -1.670 3.055 -2.161 1.00 0.00 C ATOM 284 O VAL A 21 -1.532 3.912 -1.308 1.00 0.00 O ATOM 285 CB VAL A 21 -2.863 4.577 -3.814 1.00 0.00 C ATOM 286 CG1 VAL A 21 -1.481 4.901 -4.442 1.00 0.00 C ATOM 287 CG2 VAL A 21 -3.913 4.587 -4.942 1.00 0.00 C ATOM 0 H VAL A 21 -4.118 3.447 -1.480 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.735 2.430 -3.950 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.104 5.317 -3.051 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.512 5.889 -4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.716 4.885 -3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.243 4.156 -5.201 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.936 5.572 -5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.652 3.837 -5.689 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.895 4.360 -4.527 1.00 0.00 H new ATOM 297 N CYS A 22 -0.867 2.021 -2.285 1.00 0.00 N ATOM 298 CA CYS A 22 0.307 1.836 -1.360 1.00 0.00 C ATOM 299 C CYS A 22 1.113 3.161 -1.398 1.00 0.00 C ATOM 300 O CYS A 22 1.426 3.649 -2.468 1.00 0.00 O ATOM 301 CB CYS A 22 1.131 0.668 -1.872 1.00 0.00 C ATOM 302 SG CYS A 22 0.389 -0.960 -2.163 1.00 0.00 S ATOM 0 H CYS A 22 -0.973 1.292 -2.991 1.00 0.00 H new ATOM 0 HA CYS A 22 0.010 1.618 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.578 0.985 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.947 0.522 -1.165 1.00 0.00 H new ATOM 307 N TYR A 23 1.423 3.699 -0.241 1.00 0.00 N ATOM 308 CA TYR A 23 2.185 4.994 -0.152 1.00 0.00 C ATOM 309 C TYR A 23 3.318 5.042 0.885 1.00 0.00 C ATOM 310 O TYR A 23 3.165 4.534 1.974 1.00 0.00 O ATOM 311 CB TYR A 23 1.172 6.106 0.168 1.00 0.00 C ATOM 312 CG TYR A 23 1.153 7.125 -0.964 1.00 0.00 C ATOM 313 CD1 TYR A 23 2.152 8.069 -1.065 1.00 0.00 C ATOM 314 CD2 TYR A 23 0.135 7.108 -1.892 1.00 0.00 C ATOM 315 CE1 TYR A 23 2.132 8.986 -2.085 1.00 0.00 C ATOM 316 CE2 TYR A 23 0.115 8.026 -2.913 1.00 0.00 C ATOM 317 CZ TYR A 23 1.114 8.974 -3.020 1.00 0.00 C ATOM 318 OH TYR A 23 1.096 9.894 -4.047 1.00 0.00 O ATOM 0 H TYR A 23 1.178 3.291 0.661 1.00 0.00 H new ATOM 0 HA TYR A 23 2.684 5.118 -1.113 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.178 5.678 0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.438 6.594 1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.952 8.087 -0.340 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.650 6.370 -1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.918 9.723 -2.158 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.686 8.007 -3.637 1.00 0.00 H new ATOM 0 HH TYR A 23 0.310 9.739 -4.611 1.00 0.00 H new ATOM 328 N ASN A 24 4.415 5.662 0.529 1.00 0.00 N ATOM 329 CA ASN A 24 5.577 5.769 1.472 1.00 0.00 C ATOM 330 C ASN A 24 6.213 7.136 1.203 1.00 0.00 C ATOM 331 O ASN A 24 7.384 7.251 0.891 1.00 0.00 O ATOM 332 CB ASN A 24 6.564 4.606 1.179 1.00 0.00 C ATOM 333 CG ASN A 24 7.297 4.197 2.444 1.00 0.00 C ATOM 334 OD1 ASN A 24 7.370 4.902 3.432 1.00 0.00 O ATOM 335 ND2 ASN A 24 7.867 3.032 2.434 1.00 0.00 N ATOM 0 H ASN A 24 4.559 6.102 -0.380 1.00 0.00 H new ATOM 0 HA ASN A 24 5.286 5.692 2.520 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.019 3.752 0.775 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.282 4.914 0.419 1.00 0.00 H new ATOM 0 HD21 ASN A 24 8.377 2.707 3.255 1.00 0.00 H new ATOM 0 HD22 ASN A 24 7.805 2.441 1.605 1.00 0.00 H new ATOM 342 N GLY A 25 5.385 8.144 1.345 1.00 0.00 N ATOM 343 CA GLY A 25 5.792 9.549 1.119 1.00 0.00 C ATOM 344 C GLY A 25 5.521 9.789 -0.372 1.00 0.00 C ATOM 345 O GLY A 25 4.912 10.762 -0.772 1.00 0.00 O ATOM 0 H GLY A 25 4.409 8.035 1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.218 10.234 1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.844 9.702 1.362 1.00 0.00 H new ATOM 349 N ILE A 26 6.014 8.844 -1.130 1.00 0.00 N ATOM 350 CA ILE A 26 5.904 8.793 -2.604 1.00 0.00 C ATOM 351 C ILE A 26 5.298 7.396 -2.854 1.00 0.00 C ATOM 352 O ILE A 26 5.609 6.474 -2.122 1.00 0.00 O ATOM 353 CB ILE A 26 7.307 8.895 -3.244 1.00 0.00 C ATOM 354 CG1 ILE A 26 8.415 8.155 -2.405 1.00 0.00 C ATOM 355 CG2 ILE A 26 7.655 10.377 -3.494 1.00 0.00 C ATOM 356 CD1 ILE A 26 9.034 9.043 -1.297 1.00 0.00 C ATOM 0 H ILE A 26 6.526 8.050 -0.745 1.00 0.00 H new ATOM 0 HA ILE A 26 5.310 9.603 -3.027 1.00 0.00 H new ATOM 0 HB ILE A 26 7.281 8.376 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.982 7.264 -1.949 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.205 7.818 -3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.645 10.447 -3.945 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.918 10.815 -4.166 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.649 10.917 -2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.790 8.475 -0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.495 9.921 -1.750 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.253 9.359 -0.605 1.00 0.00 H new ATOM 368 N PRO A 27 4.462 7.247 -3.853 1.00 0.00 N ATOM 369 CA PRO A 27 3.760 5.963 -4.115 1.00 0.00 C ATOM 370 C PRO A 27 4.759 4.855 -4.495 1.00 0.00 C ATOM 371 O PRO A 27 5.949 5.085 -4.600 1.00 0.00 O ATOM 372 CB PRO A 27 2.772 6.270 -5.222 1.00 0.00 C ATOM 373 CG PRO A 27 3.234 7.542 -5.859 1.00 0.00 C ATOM 374 CD PRO A 27 4.091 8.290 -4.847 1.00 0.00 C ATOM 0 HA PRO A 27 3.244 5.582 -3.234 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.741 5.460 -5.950 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.763 6.379 -4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 27 3.807 7.330 -6.761 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.381 8.150 -6.159 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.973 8.727 -5.316 1.00 0.00 H new ATOM 0 HD3 PRO A 27 3.539 9.107 -4.382 1.00 0.00 H new ATOM 382 N CYS A 28 4.223 3.681 -4.690 1.00 0.00 N ATOM 383 CA CYS A 28 5.042 2.479 -5.064 1.00 0.00 C ATOM 384 C CYS A 28 4.242 1.639 -6.077 1.00 0.00 C ATOM 385 O CYS A 28 4.635 0.533 -6.396 1.00 0.00 O ATOM 386 CB CYS A 28 5.301 1.656 -3.804 1.00 0.00 C ATOM 387 SG CYS A 28 3.824 1.521 -2.771 1.00 0.00 S ATOM 0 H CYS A 28 3.224 3.495 -4.604 1.00 0.00 H new ATOM 0 HA CYS A 28 5.992 2.780 -5.506 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.640 0.659 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.105 2.116 -3.229 1.00 0.00 H new ATOM 392 N ALA A 29 3.149 2.196 -6.545 1.00 0.00 N ATOM 393 CA ALA A 29 2.245 1.519 -7.532 1.00 0.00 C ATOM 394 C ALA A 29 1.467 0.413 -6.797 1.00 0.00 C ATOM 395 O ALA A 29 1.596 0.275 -5.595 1.00 0.00 O ATOM 396 CB ALA A 29 3.079 0.902 -8.696 1.00 0.00 C ATOM 0 H ALA A 29 2.835 3.128 -6.272 1.00 0.00 H new ATOM 0 HA ALA A 29 1.553 2.245 -7.958 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.410 0.414 -9.404 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.633 1.691 -9.205 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.778 0.169 -8.294 1.00 0.00 H new ATOM 402 N GLU A 30 0.686 -0.332 -7.542 1.00 0.00 N ATOM 403 CA GLU A 30 -0.142 -1.451 -6.977 1.00 0.00 C ATOM 404 C GLU A 30 -1.244 -0.884 -6.069 1.00 0.00 C ATOM 405 O GLU A 30 -0.969 -0.287 -5.044 1.00 0.00 O ATOM 406 CB GLU A 30 0.766 -2.428 -6.162 1.00 0.00 C ATOM 407 CG GLU A 30 0.064 -3.810 -6.011 1.00 0.00 C ATOM 408 CD GLU A 30 -1.001 -3.848 -4.883 1.00 0.00 C ATOM 409 OE1 GLU A 30 -0.928 -3.048 -3.963 1.00 0.00 O ATOM 410 OE2 GLU A 30 -1.857 -4.708 -5.010 1.00 0.00 O ATOM 0 H GLU A 30 0.584 -0.208 -8.549 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.605 -1.997 -7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.725 -2.551 -6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.975 -2.008 -5.178 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -0.411 -4.072 -6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.818 -4.571 -5.812 1.00 0.00 H new TER 417 GLU A 30