USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 hydrogens (37 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 7 HYP H : A 7 HYP N : A 6 TYR C :(H bumps) USER MOD NoAdj-H: A 13 HYP H : A 13 HYP N : A 12 HIS C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 22 HYP H : A 22 HYP N : A 21 HYP C :(H bumps) USER MOD NoAdj-H: A 27 HYP H : A 27 HYP N : A 26 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot -12:sc= 1.3 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 22 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc=-0.000104 USER MOD Single : A 27 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.382 -7.411 4.734 1.00 0.00 N ATOM 2 CA GLY A 1 4.849 -8.308 3.693 1.00 0.00 C ATOM 3 C GLY A 1 3.488 -7.817 3.174 1.00 0.00 C ATOM 4 O GLY A 1 2.463 -8.045 3.822 1.00 0.00 O ATOM 0 H1 GLY A 1 6.301 -7.769 5.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.504 -6.456 4.340 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.718 -7.374 5.533 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.556 -8.368 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.745 -9.315 4.097 1.00 0.00 H new ATOM 9 N CYS A 2 3.492 -7.164 1.995 1.00 0.00 N ATOM 10 CA CYS A 2 2.262 -6.637 1.351 1.00 0.00 C ATOM 11 C CYS A 2 1.638 -7.775 0.482 1.00 0.00 C ATOM 12 O CYS A 2 1.080 -8.719 1.049 1.00 0.00 O ATOM 13 CB CYS A 2 2.642 -5.306 0.643 1.00 0.00 C ATOM 14 SG CYS A 2 1.248 -4.604 -0.242 1.00 0.00 S ATOM 0 H CYS A 2 4.342 -6.985 1.460 1.00 0.00 H new ATOM 0 HA CYS A 2 1.461 -6.366 2.039 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.002 -4.590 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.462 -5.485 -0.053 1.00 0.00 H new ATOM 19 N CYS A 3 1.709 -7.696 -0.859 1.00 0.00 N ATOM 20 CA CYS A 3 1.315 -8.800 -1.771 1.00 0.00 C ATOM 21 C CYS A 3 2.170 -8.680 -3.052 1.00 0.00 C ATOM 22 O CYS A 3 3.131 -9.439 -3.207 1.00 0.00 O ATOM 23 CB CYS A 3 -0.212 -8.831 -2.001 1.00 0.00 C ATOM 24 SG CYS A 3 -0.792 -10.353 -2.801 1.00 0.00 S ATOM 0 H CYS A 3 2.041 -6.865 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 3 1.522 -9.774 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.718 -8.718 -1.042 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.497 -7.976 -2.614 1.00 0.00 H new ATOM 29 N GLY A 4 1.837 -7.729 -3.956 1.00 0.00 N ATOM 30 CA GLY A 4 2.598 -7.534 -5.214 1.00 0.00 C ATOM 31 C GLY A 4 2.578 -8.748 -6.195 1.00 0.00 C ATOM 32 O GLY A 4 1.553 -9.434 -6.270 1.00 0.00 O ATOM 0 H GLY A 4 1.052 -7.088 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.197 -6.662 -5.731 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.634 -7.307 -4.962 1.00 0.00 H new ATOM 36 N PRO A 5 3.685 -9.076 -6.919 1.00 0.00 N ATOM 37 CA PRO A 5 3.805 -10.337 -7.700 1.00 0.00 C ATOM 38 C PRO A 5 3.920 -11.688 -6.910 1.00 0.00 C ATOM 39 O PRO A 5 3.760 -12.742 -7.534 1.00 0.00 O ATOM 40 CB PRO A 5 5.046 -10.063 -8.574 1.00 0.00 C ATOM 41 CG PRO A 5 5.886 -9.061 -7.781 1.00 0.00 C ATOM 42 CD PRO A 5 4.851 -8.193 -7.067 1.00 0.00 C ATOM 0 HA PRO A 5 2.876 -10.528 -8.238 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.604 -10.980 -8.764 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.761 -9.656 -9.544 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.543 -9.564 -7.071 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.522 -8.466 -8.437 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.217 -7.850 -6.099 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.607 -7.304 -7.648 1.00 0.00 H new ATOM 50 N TYR A 6 4.204 -11.670 -5.588 1.00 0.00 N ATOM 51 CA TYR A 6 4.362 -12.901 -4.762 1.00 0.00 C ATOM 52 C TYR A 6 3.501 -12.684 -3.474 1.00 0.00 C ATOM 53 O TYR A 6 4.011 -12.055 -2.539 1.00 0.00 O ATOM 54 CB TYR A 6 5.861 -13.195 -4.450 1.00 0.00 C ATOM 55 CG TYR A 6 6.723 -13.591 -5.666 1.00 0.00 C ATOM 56 CD1 TYR A 6 6.701 -14.902 -6.154 1.00 0.00 C ATOM 57 CD2 TYR A 6 7.516 -12.634 -6.312 1.00 0.00 C ATOM 58 CE1 TYR A 6 7.456 -15.249 -7.272 1.00 0.00 C ATOM 59 CE2 TYR A 6 8.268 -12.982 -7.430 1.00 0.00 C ATOM 60 CZ TYR A 6 8.239 -14.290 -7.910 1.00 0.00 C ATOM 61 OH TYR A 6 8.981 -14.633 -9.012 1.00 0.00 O ATOM 0 H TYR A 6 4.331 -10.807 -5.060 1.00 0.00 H new ATOM 0 HA TYR A 6 4.014 -13.785 -5.297 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.299 -12.310 -3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.911 -13.997 -3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.096 -15.649 -5.662 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.544 -11.620 -5.940 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.434 -16.263 -7.644 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.874 -12.238 -7.926 1.00 0.00 H new ATOM 0 HH TYR A 6 9.468 -13.847 -9.336 1.00 0.00 H new HETATM 71 N HYP A 7 2.218 -13.155 -3.363 1.00 0.00 N HETATM 72 CA HYP A 7 1.301 -12.777 -2.250 1.00 0.00 C HETATM 73 C HYP A 7 1.720 -13.066 -0.783 1.00 0.00 C HETATM 74 O HYP A 7 2.433 -14.038 -0.507 1.00 0.00 O HETATM 75 CB HYP A 7 0.010 -13.546 -2.596 1.00 0.00 C HETATM 76 CG HYP A 7 0.009 -13.685 -4.118 1.00 0.00 C HETATM 77 CD HYP A 7 1.495 -13.832 -4.463 1.00 0.00 C HETATM 78 OD1 HYP A 7 -0.529 -12.513 -4.724 1.00 0.00 O HETATM 0 HD23 HYP A 7 1.723 -13.373 -5.425 1.00 0.00 H new HETATM 0 HD22 HYP A 7 1.781 -14.881 -4.535 1.00 0.00 H new HETATM 0 HG HYP A 7 -0.596 -14.520 -4.471 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -0.958 -11.959 -4.040 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -0.005 -14.523 -2.113 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -0.872 -13.006 -2.251 1.00 0.00 H new HETATM 0 HA HYP A 7 1.246 -11.689 -2.220 1.00 0.00 H new ATOM 86 N ASN A 8 1.227 -12.219 0.143 1.00 0.00 N ATOM 87 CA ASN A 8 1.378 -12.439 1.602 1.00 0.00 C ATOM 88 C ASN A 8 0.030 -11.993 2.264 1.00 0.00 C ATOM 89 O ASN A 8 -0.975 -12.696 2.117 1.00 0.00 O ATOM 90 CB ASN A 8 2.714 -11.769 2.074 1.00 0.00 C ATOM 91 CG ASN A 8 3.124 -12.062 3.531 1.00 0.00 C ATOM 92 OD1 ASN A 8 2.912 -11.251 4.432 1.00 0.00 O ATOM 93 ND2 ASN A 8 3.721 -13.215 3.790 1.00 0.00 N ATOM 0 H ASN A 8 0.716 -11.368 -0.093 1.00 0.00 H new ATOM 0 HA ASN A 8 1.510 -13.475 1.915 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.518 -12.098 1.415 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.622 -10.690 1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.009 -13.437 4.743 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.893 -13.881 3.037 1.00 0.00 H new ATOM 100 N ALA A 9 0.019 -10.890 3.033 1.00 0.00 N ATOM 101 CA ALA A 9 -1.126 -10.473 3.888 1.00 0.00 C ATOM 102 C ALA A 9 -2.198 -9.523 3.281 1.00 0.00 C ATOM 103 O ALA A 9 -3.389 -9.718 3.542 1.00 0.00 O ATOM 104 CB ALA A 9 -0.526 -9.855 5.166 1.00 0.00 C ATOM 0 H ALA A 9 0.811 -10.249 3.085 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.708 -11.379 4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.331 -9.533 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.087 -10.598 5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.091 -8.996 4.900 1.00 0.00 H new ATOM 110 N ALA A 10 -1.775 -8.467 2.559 1.00 0.00 N ATOM 111 CA ALA A 10 -2.662 -7.362 2.115 1.00 0.00 C ATOM 112 C ALA A 10 -2.829 -7.395 0.581 1.00 0.00 C ATOM 113 O ALA A 10 -2.276 -6.547 -0.131 1.00 0.00 O ATOM 114 CB ALA A 10 -1.995 -6.050 2.588 1.00 0.00 C ATOM 0 H ALA A 10 -0.806 -8.351 2.264 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.663 -7.452 2.538 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.608 -5.201 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.899 -6.061 3.674 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.006 -5.962 2.138 1.00 0.00 H new ATOM 120 N CYS A 11 -3.585 -8.394 0.070 1.00 0.00 N ATOM 121 CA CYS A 11 -3.605 -8.637 -1.398 1.00 0.00 C ATOM 122 C CYS A 11 -4.662 -7.745 -2.121 1.00 0.00 C ATOM 123 O CYS A 11 -5.852 -8.048 -2.245 1.00 0.00 O ATOM 124 CB CYS A 11 -3.694 -10.131 -1.752 1.00 0.00 C ATOM 125 SG CYS A 11 -2.754 -10.266 -3.287 1.00 0.00 S ATOM 0 H CYS A 11 -4.168 -9.023 0.622 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.639 -8.320 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.268 -10.755 -0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.728 -10.449 -1.887 1.00 0.00 H new ATOM 130 N HIS A 12 -4.114 -6.606 -2.566 1.00 0.00 N ATOM 131 CA HIS A 12 -4.788 -5.502 -3.290 1.00 0.00 C ATOM 132 C HIS A 12 -3.692 -4.853 -4.216 1.00 0.00 C ATOM 133 O HIS A 12 -2.501 -4.919 -3.871 1.00 0.00 O ATOM 134 CB HIS A 12 -5.304 -4.439 -2.272 1.00 0.00 C ATOM 135 CG HIS A 12 -6.544 -4.843 -1.473 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.837 -4.859 -1.979 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.547 -5.275 -0.131 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.518 -5.316 -0.882 1.00 0.00 C ATOM 139 NE2 HIS A 12 -7.834 -5.591 0.272 1.00 0.00 N ATOM 0 H HIS A 12 -3.123 -6.411 -2.424 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.640 -5.865 -3.865 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.500 -4.211 -1.572 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.525 -3.519 -2.814 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.670 -5.349 0.495 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.588 -5.459 -0.927 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.175 -5.931 1.171 1.00 0.00 H new HETATM 148 N HYP A 13 -3.996 -4.152 -5.352 1.00 0.00 N HETATM 149 CA HYP A 13 -2.986 -3.373 -6.126 1.00 0.00 C HETATM 150 C HYP A 13 -2.047 -2.441 -5.312 1.00 0.00 C HETATM 151 O HYP A 13 -0.829 -2.622 -5.392 1.00 0.00 O HETATM 152 CB HYP A 13 -3.815 -2.606 -7.166 1.00 0.00 C HETATM 153 CG HYP A 13 -5.114 -3.408 -7.320 1.00 0.00 C HETATM 154 CD HYP A 13 -5.340 -4.082 -5.954 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.950 -4.396 -8.334 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.776 -5.074 -6.068 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -6.024 -3.503 -5.333 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.957 -2.779 -7.605 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.780 -4.908 -8.429 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -4.018 -1.588 -6.834 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -3.284 -2.531 -8.115 1.00 0.00 H new HETATM 0 HA HYP A 13 -2.259 -4.059 -6.560 1.00 0.00 H new ATOM 163 N CYS A 14 -2.617 -1.538 -4.481 1.00 0.00 N ATOM 164 CA CYS A 14 -1.870 -0.898 -3.384 1.00 0.00 C ATOM 165 C CYS A 14 -2.450 -1.262 -1.999 1.00 0.00 C ATOM 166 O CYS A 14 -3.097 -0.452 -1.322 1.00 0.00 O ATOM 167 CB CYS A 14 -1.758 0.622 -3.572 1.00 0.00 C ATOM 168 SG CYS A 14 -0.840 1.330 -2.185 1.00 0.00 S ATOM 0 H CYS A 14 -3.590 -1.240 -4.553 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.857 -1.298 -3.421 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.252 0.847 -4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.751 1.067 -3.630 1.00 0.00 H new ATOM 173 N GLY A 15 -2.182 -2.509 -1.580 1.00 0.00 N ATOM 174 CA GLY A 15 -2.408 -2.910 -0.165 1.00 0.00 C ATOM 175 C GLY A 15 -1.217 -2.518 0.800 1.00 0.00 C ATOM 176 O GLY A 15 -1.276 -2.788 2.001 1.00 0.00 O ATOM 0 H GLY A 15 -1.816 -3.249 -2.179 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.325 -2.443 0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.561 -3.988 -0.121 1.00 0.00 H new ATOM 180 N CYS A 16 -0.154 -1.886 0.248 1.00 0.00 N ATOM 181 CA CYS A 16 1.146 -1.625 0.882 1.00 0.00 C ATOM 182 C CYS A 16 1.311 -0.289 1.647 1.00 0.00 C ATOM 183 O CYS A 16 0.516 0.650 1.540 1.00 0.00 O ATOM 184 CB CYS A 16 2.108 -1.604 -0.344 1.00 0.00 C ATOM 185 SG CYS A 16 1.941 -3.094 -1.363 1.00 0.00 S ATOM 0 H CYS A 16 -0.190 -1.527 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 16 1.318 -2.373 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.901 -0.724 -0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.137 -1.516 0.004 1.00 0.00 H new ATOM 190 N LYS A 17 2.430 -0.246 2.389 1.00 0.00 N ATOM 191 CA LYS A 17 2.961 0.986 3.016 1.00 0.00 C ATOM 192 C LYS A 17 3.905 1.702 2.025 1.00 0.00 C ATOM 193 O LYS A 17 3.634 2.819 1.584 1.00 0.00 O ATOM 194 CB LYS A 17 3.755 0.619 4.271 1.00 0.00 C ATOM 195 CG LYS A 17 2.847 0.123 5.408 1.00 0.00 C ATOM 196 CD LYS A 17 3.623 -0.192 6.704 1.00 0.00 C ATOM 197 CE LYS A 17 2.711 -0.650 7.859 1.00 0.00 C ATOM 198 NZ LYS A 17 3.488 -0.941 9.077 1.00 0.00 N ATOM 0 H LYS A 17 3.000 -1.071 2.575 1.00 0.00 H new ATOM 0 HA LYS A 17 2.130 1.641 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.482 -0.155 4.025 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.317 1.489 4.610 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.091 0.879 5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.319 -0.773 5.080 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.359 -0.970 6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.175 0.695 7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.975 0.125 8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.159 -1.540 7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.844 -1.246 9.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.173 -1.698 8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.995 -0.084 9.378 1.00 0.00 H new ATOM 212 N VAL A 18 4.998 0.998 1.697 1.00 0.00 N ATOM 213 CA VAL A 18 5.948 1.358 0.609 1.00 0.00 C ATOM 214 C VAL A 18 5.815 0.319 -0.560 1.00 0.00 C ATOM 215 O VAL A 18 5.807 -0.896 -0.329 1.00 0.00 O ATOM 216 CB VAL A 18 7.395 1.507 1.195 1.00 0.00 C ATOM 217 CG1 VAL A 18 8.031 0.216 1.770 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.368 2.166 0.193 1.00 0.00 C ATOM 0 H VAL A 18 5.261 0.142 2.185 1.00 0.00 H new ATOM 0 HA VAL A 18 5.708 2.329 0.177 1.00 0.00 H new ATOM 0 HB VAL A 18 7.240 2.165 2.050 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.029 0.439 2.146 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.413 -0.163 2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.099 -0.537 0.985 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.356 2.247 0.645 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.430 1.556 -0.708 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.005 3.161 -0.066 1.00 0.00 H new ATOM 228 N GLY A 19 5.743 0.815 -1.810 1.00 0.00 N ATOM 229 CA GLY A 19 5.722 -0.042 -3.025 1.00 0.00 C ATOM 230 C GLY A 19 4.297 -0.348 -3.534 1.00 0.00 C ATOM 231 O GLY A 19 3.751 -1.413 -3.231 1.00 0.00 O ATOM 0 H GLY A 19 5.698 1.814 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.285 0.450 -3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.232 -0.981 -2.808 1.00 0.00 H new ATOM 235 N ARG A 20 3.718 0.589 -4.304 1.00 0.00 N ATOM 236 CA ARG A 20 2.282 0.555 -4.687 1.00 0.00 C ATOM 237 C ARG A 20 1.944 1.566 -5.839 1.00 0.00 C ATOM 238 O ARG A 20 2.612 2.602 -5.921 1.00 0.00 O ATOM 239 CB ARG A 20 1.398 0.810 -3.435 1.00 0.00 C ATOM 240 CG ARG A 20 1.415 2.188 -2.743 1.00 0.00 C ATOM 241 CD ARG A 20 2.714 2.659 -2.058 1.00 0.00 C ATOM 242 NE ARG A 20 2.535 3.944 -1.327 1.00 0.00 N ATOM 243 CZ ARG A 20 3.538 4.739 -0.907 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.825 4.501 -1.147 1.00 0.00 N ATOM 245 NH2 ARG A 20 3.227 5.816 -0.211 1.00 0.00 N ATOM 0 H ARG A 20 4.223 1.391 -4.681 1.00 0.00 H new ATOM 0 HA ARG A 20 2.065 -0.438 -5.081 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.366 0.604 -3.720 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.676 0.068 -2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.146 2.935 -3.489 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.626 2.190 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.053 1.892 -1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.496 2.777 -2.809 1.00 0.00 H new ATOM 0 HE ARG A 20 1.581 4.245 -1.129 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.100 3.675 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.536 5.145 -0.800 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.250 6.026 -0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.963 6.439 0.122 1.00 0.00 H new HETATM 259 N HYP A 21 0.906 1.344 -6.707 1.00 0.00 N HETATM 260 CA HYP A 21 0.477 2.279 -7.793 1.00 0.00 C HETATM 261 C HYP A 21 0.460 3.841 -7.607 1.00 0.00 C HETATM 262 O HYP A 21 0.416 4.294 -6.458 1.00 0.00 O HETATM 263 CB HYP A 21 -0.966 1.786 -8.027 1.00 0.00 C HETATM 264 CG HYP A 21 -0.930 0.272 -7.841 1.00 0.00 C HETATM 265 CD HYP A 21 0.194 0.050 -6.824 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.621 -0.367 -9.075 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.870 -0.738 -7.157 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.209 -0.261 -5.860 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.883 -0.138 -7.507 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.599 -1.338 -8.944 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.656 2.249 -7.321 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.310 2.048 -9.028 1.00 0.00 H new HETATM 0 HA HYP A 21 1.228 2.224 -8.581 1.00 0.00 H new HETATM 274 N HYP A 22 0.450 4.687 -8.689 1.00 0.00 N HETATM 275 CA HYP A 22 0.433 6.176 -8.593 1.00 0.00 C HETATM 276 C HYP A 22 -0.605 6.893 -7.679 1.00 0.00 C HETATM 277 O HYP A 22 -0.220 7.813 -6.956 1.00 0.00 O HETATM 278 CB HYP A 22 0.268 6.611 -10.064 1.00 0.00 C HETATM 279 CG HYP A 22 0.911 5.501 -10.892 1.00 0.00 C HETATM 280 CD HYP A 22 0.582 4.236 -10.095 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.322 5.694 -10.970 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.370 3.490 -10.197 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.340 3.776 -10.449 1.00 0.00 H new HETATM 0 HG HYP A 22 0.551 5.464 -11.920 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.722 4.975 -11.502 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.784 6.733 -10.321 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.754 7.569 -10.247 1.00 0.00 H new HETATM 0 HA HYP A 22 1.344 6.482 -8.078 1.00 0.00 H new ATOM 289 N TYR A 23 -1.885 6.479 -7.702 1.00 0.00 N ATOM 290 CA TYR A 23 -2.949 7.014 -6.793 1.00 0.00 C ATOM 291 C TYR A 23 -2.752 6.792 -5.252 1.00 0.00 C ATOM 292 O TYR A 23 -3.250 7.584 -4.449 1.00 0.00 O ATOM 293 CB TYR A 23 -4.335 6.476 -7.271 1.00 0.00 C ATOM 294 CG TYR A 23 -4.542 4.941 -7.301 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.932 4.247 -6.149 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.274 4.222 -8.473 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.021 2.857 -6.161 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.378 2.834 -8.487 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.749 2.151 -7.330 1.00 0.00 C ATOM 300 OH TYR A 23 -4.828 0.782 -7.338 1.00 0.00 O ATOM 0 H TYR A 23 -2.224 5.765 -8.346 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.882 8.098 -6.882 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.102 6.905 -6.626 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.514 6.858 -8.276 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.165 4.792 -5.246 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.985 4.748 -9.371 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.301 2.326 -5.263 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.171 2.286 -9.394 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.609 0.447 -8.232 1.00 0.00 H new ATOM 310 N CYS A 24 -2.053 5.710 -4.869 1.00 0.00 N ATOM 311 CA CYS A 24 -1.749 5.355 -3.455 1.00 0.00 C ATOM 312 C CYS A 24 -0.487 6.026 -2.832 1.00 0.00 C ATOM 313 O CYS A 24 -0.404 6.175 -1.611 1.00 0.00 O ATOM 314 CB CYS A 24 -1.645 3.823 -3.440 1.00 0.00 C ATOM 315 SG CYS A 24 -1.691 3.087 -1.816 1.00 0.00 S ATOM 0 H CYS A 24 -1.673 5.040 -5.538 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.543 5.743 -2.817 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.461 3.411 -4.033 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.716 3.531 -3.930 1.00 0.00 H new ATOM 320 N ASP A 25 0.450 6.453 -3.690 1.00 0.00 N ATOM 321 CA ASP A 25 1.603 7.314 -3.323 1.00 0.00 C ATOM 322 C ASP A 25 1.263 8.838 -3.434 1.00 0.00 C ATOM 323 O ASP A 25 1.805 9.613 -2.641 1.00 0.00 O ATOM 324 CB ASP A 25 2.810 6.892 -4.203 1.00 0.00 C ATOM 325 CG ASP A 25 4.153 7.530 -3.822 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.904 7.074 -2.960 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.413 8.665 -4.548 1.00 0.00 O ATOM 0 H ASP A 25 0.435 6.209 -4.680 1.00 0.00 H new ATOM 0 HA ASP A 25 1.859 7.169 -2.273 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.914 5.808 -4.153 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.588 7.143 -5.240 1.00 0.00 H new ATOM 333 N ARG A 26 0.375 9.269 -4.361 1.00 0.00 N ATOM 334 CA ARG A 26 -0.167 10.656 -4.372 1.00 0.00 C ATOM 335 C ARG A 26 -1.127 10.952 -3.170 1.00 0.00 C ATOM 336 O ARG A 26 -1.489 10.011 -2.452 1.00 0.00 O ATOM 337 CB ARG A 26 -0.972 10.900 -5.661 1.00 0.00 C ATOM 338 CG ARG A 26 -0.108 11.131 -6.922 1.00 0.00 C ATOM 339 CD ARG A 26 -0.902 11.411 -8.216 1.00 0.00 C ATOM 340 NE ARG A 26 -1.631 10.222 -8.729 1.00 0.00 N ATOM 341 CZ ARG A 26 -2.377 10.208 -9.849 1.00 0.00 C ATOM 342 NH1 ARG A 26 -2.553 11.267 -10.638 1.00 0.00 N ATOM 343 NH2 ARG A 26 -2.971 9.079 -10.186 1.00 0.00 N ATOM 0 H ARG A 26 0.017 8.679 -5.112 1.00 0.00 H new ATOM 0 HA ARG A 26 0.700 11.312 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.624 10.044 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.616 11.767 -5.514 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.562 11.971 -6.736 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.518 10.253 -7.081 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.616 12.213 -8.029 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.216 11.767 -8.985 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.561 9.356 -8.195 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.109 12.155 -10.406 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.132 11.189 -11.474 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.858 8.249 -9.603 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.543 9.036 -11.029 1.00 0.00 H new HETATM 357 N HYP A 27 -1.572 12.220 -2.911 1.00 0.00 N HETATM 358 CA HYP A 27 -2.352 12.582 -1.693 1.00 0.00 C HETATM 359 C HYP A 27 -3.690 11.812 -1.461 1.00 0.00 C HETATM 360 O HYP A 27 -4.706 12.084 -2.110 1.00 0.00 O HETATM 361 CB HYP A 27 -2.568 14.101 -1.869 1.00 0.00 C HETATM 362 CG HYP A 27 -1.392 14.593 -2.711 1.00 0.00 C HETATM 363 CD HYP A 27 -1.106 13.416 -3.649 1.00 0.00 C HETATM 364 OD1 HYP A 27 -0.264 14.854 -1.878 1.00 0.00 O HETATM 0 HD23 HYP A 27 -0.044 13.347 -3.884 1.00 0.00 H new HETATM 0 HD22 HYP A 27 -1.635 13.527 -4.596 1.00 0.00 H new HETATM 0 HG HYP A 27 -1.604 15.519 -3.245 1.00 0.00 H new HETATM 0 HD1 HYP A 27 0.484 15.167 -2.429 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -3.517 14.306 -2.365 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -2.597 14.606 -0.904 1.00 0.00 H new HETATM 0 HA HYP A 27 -1.807 12.297 -0.793 1.00 0.00 H new ATOM 372 N SER A 28 -3.657 10.837 -0.530 1.00 0.00 N ATOM 373 CA SER A 28 -4.825 9.967 -0.224 1.00 0.00 C ATOM 374 C SER A 28 -5.928 10.658 0.639 1.00 0.00 C ATOM 375 O SER A 28 -7.073 10.740 0.182 1.00 0.00 O ATOM 376 CB SER A 28 -4.338 8.625 0.378 1.00 0.00 C ATOM 377 OG SER A 28 -3.639 8.790 1.610 1.00 0.00 O ATOM 0 H SER A 28 -2.831 10.627 0.030 1.00 0.00 H new ATOM 0 HA SER A 28 -5.329 9.760 -1.168 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.196 7.972 0.538 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.687 8.126 -0.339 1.00 0.00 H new ATOM 0 HG SER A 28 -3.356 7.914 1.946 1.00 0.00 H new ATOM 383 N GLY A 29 -5.602 11.146 1.852 1.00 0.00 N ATOM 384 CA GLY A 29 -6.587 11.813 2.729 1.00 0.00 C ATOM 385 C GLY A 29 -5.940 12.229 4.058 1.00 0.00 C ATOM 386 O GLY A 29 -5.822 11.403 4.970 1.00 0.00 O ATOM 0 H GLY A 29 -4.664 11.091 2.248 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.993 12.691 2.226 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.423 11.141 2.921 1.00 0.00 H new ATOM 390 N GLY A 30 -5.535 13.505 4.159 1.00 0.00 N ATOM 391 CA GLY A 30 -4.899 14.033 5.383 1.00 0.00 C ATOM 392 C GLY A 30 -4.513 15.510 5.208 1.00 0.00 C ATOM 393 O GLY A 30 -3.479 15.835 4.625 1.00 0.00 O ATOM 0 H GLY A 30 -5.635 14.191 3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.582 13.929 6.226 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.011 13.446 5.618 1.00 0.00 H new HETATM 397 N NH2 A 31 -5.320 16.433 5.711 1.00 0.00 N TER 400 NH2 A 31