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 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0069) 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 USER MOD Single : A 27 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -56:sc= 0.0107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.593 -6.290 -7.979 1.00 0.00 N ATOM 2 CA GLY A 1 0.411 -5.285 -7.581 1.00 0.00 C ATOM 3 C GLY A 1 1.034 -5.587 -6.209 1.00 0.00 C ATOM 4 O GLY A 1 2.158 -6.094 -6.140 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.983 -6.041 -8.910 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.145 -7.227 -8.030 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.360 -6.311 -7.277 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.199 -5.245 -8.333 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.056 -4.300 -7.556 1.00 0.00 H new ATOM 9 N CYS A 2 0.299 -5.255 -5.131 1.00 0.00 N ATOM 10 CA CYS A 2 0.730 -5.506 -3.734 1.00 0.00 C ATOM 11 C CYS A 2 -0.234 -6.531 -3.056 1.00 0.00 C ATOM 12 O CYS A 2 -0.928 -6.197 -2.088 1.00 0.00 O ATOM 13 CB CYS A 2 0.792 -4.148 -3.004 1.00 0.00 C ATOM 14 SG CYS A 2 1.393 -4.379 -1.323 1.00 0.00 S ATOM 0 H CYS A 2 -0.613 -4.804 -5.200 1.00 0.00 H new ATOM 0 HA CYS A 2 1.722 -5.956 -3.694 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.449 -3.466 -3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.197 -3.690 -2.986 1.00 0.00 H new ATOM 19 N CYS A 3 -0.256 -7.797 -3.536 1.00 0.00 N ATOM 20 CA CYS A 3 -0.959 -8.908 -2.835 1.00 0.00 C ATOM 21 C CYS A 3 0.109 -9.561 -1.911 1.00 0.00 C ATOM 22 O CYS A 3 0.640 -10.643 -2.182 1.00 0.00 O ATOM 23 CB CYS A 3 -1.591 -9.887 -3.846 1.00 0.00 C ATOM 24 SG CYS A 3 -2.901 -9.074 -4.775 1.00 0.00 S ATOM 0 H CYS A 3 0.202 -8.078 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.801 -8.561 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.827 -10.256 -4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.993 -10.753 -3.320 1.00 0.00 H new ATOM 29 N GLY A 4 0.442 -8.825 -0.836 1.00 0.00 N ATOM 30 CA GLY A 4 1.583 -9.136 0.036 1.00 0.00 C ATOM 31 C GLY A 4 1.383 -10.286 1.060 1.00 0.00 C ATOM 32 O GLY A 4 0.970 -11.369 0.637 1.00 0.00 O ATOM 0 H GLY A 4 -0.076 -7.995 -0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.436 -9.386 -0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.848 -8.233 0.586 1.00 0.00 H new ATOM 36 N PRO A 5 1.658 -10.100 2.383 1.00 0.00 N ATOM 37 CA PRO A 5 1.351 -11.075 3.469 1.00 0.00 C ATOM 38 C PRO A 5 0.039 -11.915 3.461 1.00 0.00 C ATOM 39 O PRO A 5 0.052 -13.049 3.949 1.00 0.00 O ATOM 40 CB PRO A 5 1.419 -10.173 4.716 1.00 0.00 C ATOM 41 CG PRO A 5 2.484 -9.124 4.398 1.00 0.00 C ATOM 42 CD PRO A 5 2.461 -8.974 2.874 1.00 0.00 C ATOM 0 HA PRO A 5 2.053 -11.904 3.379 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.455 -9.706 4.917 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.686 -10.748 5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.262 -8.177 4.890 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.466 -9.442 4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.022 -8.021 2.580 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.470 -9.001 2.461 1.00 0.00 H new ATOM 50 N TYR A 6 -1.057 -11.374 2.896 1.00 0.00 N ATOM 51 CA TYR A 6 -2.302 -12.138 2.631 1.00 0.00 C ATOM 52 C TYR A 6 -2.503 -12.144 1.076 1.00 0.00 C ATOM 53 O TYR A 6 -3.144 -11.215 0.569 1.00 0.00 O ATOM 54 CB TYR A 6 -3.494 -11.518 3.416 1.00 0.00 C ATOM 55 CG TYR A 6 -3.356 -11.537 4.953 1.00 0.00 C ATOM 56 CD1 TYR A 6 -3.594 -12.712 5.674 1.00 0.00 C ATOM 57 CD2 TYR A 6 -2.910 -10.395 5.631 1.00 0.00 C ATOM 58 CE1 TYR A 6 -3.388 -12.743 7.052 1.00 0.00 C ATOM 59 CE2 TYR A 6 -2.703 -10.430 7.007 1.00 0.00 C ATOM 60 CZ TYR A 6 -2.945 -11.604 7.719 1.00 0.00 C ATOM 61 OH TYR A 6 -2.732 -11.640 9.074 1.00 0.00 O ATOM 0 H TYR A 6 -1.110 -10.397 2.609 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.239 -13.168 2.981 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.622 -10.485 3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -4.404 -12.053 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.938 -13.598 5.161 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.726 -9.483 5.083 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.572 -13.653 7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.355 -9.548 7.523 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.423 -10.762 9.380 1.00 0.00 H new HETATM 71 N HYP A 7 -1.972 -13.123 0.273 1.00 0.00 N HETATM 72 CA HYP A 7 -2.040 -13.072 -1.222 1.00 0.00 C HETATM 73 C HYP A 7 -3.313 -13.681 -1.909 1.00 0.00 C HETATM 74 O HYP A 7 -3.237 -14.253 -3.000 1.00 0.00 O HETATM 75 CB HYP A 7 -0.745 -13.833 -1.574 1.00 0.00 C HETATM 76 CG HYP A 7 -0.610 -14.911 -0.496 1.00 0.00 C HETATM 77 CD HYP A 7 -1.097 -14.206 0.772 1.00 0.00 C HETATM 78 OD1 HYP A 7 0.732 -15.359 -0.369 1.00 0.00 O HETATM 0 HD23 HYP A 7 -0.264 -13.809 1.352 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -1.642 -14.890 1.423 1.00 0.00 H new HETATM 0 HG HYP A 7 -1.181 -15.812 -0.722 1.00 0.00 H new HETATM 0 HD1 HYP A 7 0.783 -16.045 0.329 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -0.806 -14.275 -2.568 1.00 0.00 H new HETATM 0 HB2 HYP A 7 0.117 -13.166 -1.574 1.00 0.00 H new HETATM 0 HA HYP A 7 -2.122 -12.050 -1.593 1.00 0.00 H new ATOM 86 N ASN A 8 -4.475 -13.546 -1.259 1.00 0.00 N ATOM 87 CA ASN A 8 -5.735 -14.258 -1.621 1.00 0.00 C ATOM 88 C ASN A 8 -6.924 -13.674 -0.800 1.00 0.00 C ATOM 89 O ASN A 8 -7.925 -13.268 -1.399 1.00 0.00 O ATOM 90 CB ASN A 8 -5.647 -15.818 -1.514 1.00 0.00 C ATOM 91 CG ASN A 8 -5.166 -16.444 -0.181 1.00 0.00 C ATOM 92 OD1 ASN A 8 -3.985 -16.393 0.160 1.00 0.00 O ATOM 93 ND2 ASN A 8 -6.060 -17.050 0.585 1.00 0.00 N ATOM 0 H ASN A 8 -4.582 -12.932 -0.452 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.909 -14.076 -2.681 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -6.636 -16.221 -1.731 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.981 -16.167 -2.303 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.771 -17.479 1.464 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.037 -17.088 0.296 1.00 0.00 H new ATOM 100 N ALA A 9 -6.811 -13.608 0.547 1.00 0.00 N ATOM 101 CA ALA A 9 -7.801 -12.922 1.420 1.00 0.00 C ATOM 102 C ALA A 9 -7.821 -11.371 1.278 1.00 0.00 C ATOM 103 O ALA A 9 -8.903 -10.806 1.102 1.00 0.00 O ATOM 104 CB ALA A 9 -7.571 -13.360 2.878 1.00 0.00 C ATOM 0 H ALA A 9 -6.035 -14.026 1.061 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.792 -13.231 1.088 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.293 -12.862 3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.697 -14.440 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.561 -13.089 3.184 1.00 0.00 H new ATOM 110 N ALA A 10 -6.647 -10.703 1.334 1.00 0.00 N ATOM 111 CA ALA A 10 -6.519 -9.262 0.996 1.00 0.00 C ATOM 112 C ALA A 10 -5.554 -9.058 -0.209 1.00 0.00 C ATOM 113 O ALA A 10 -4.516 -8.396 -0.093 1.00 0.00 O ATOM 114 CB ALA A 10 -6.106 -8.491 2.268 1.00 0.00 C ATOM 0 H ALA A 10 -5.768 -11.140 1.612 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.475 -8.857 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.008 -7.431 2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.866 -8.625 3.037 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.152 -8.872 2.631 1.00 0.00 H new ATOM 120 N CYS A 11 -5.941 -9.583 -1.393 1.00 0.00 N ATOM 121 CA CYS A 11 -5.220 -9.338 -2.669 1.00 0.00 C ATOM 122 C CYS A 11 -5.684 -7.986 -3.279 1.00 0.00 C ATOM 123 O CYS A 11 -6.814 -7.854 -3.763 1.00 0.00 O ATOM 124 CB CYS A 11 -5.443 -10.520 -3.634 1.00 0.00 C ATOM 125 SG CYS A 11 -4.388 -10.379 -5.097 1.00 0.00 S ATOM 0 H CYS A 11 -6.757 -10.186 -1.494 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.148 -9.267 -2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.232 -11.458 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.489 -10.552 -3.939 1.00 0.00 H new ATOM 130 N HIS A 12 -4.798 -6.982 -3.190 1.00 0.00 N ATOM 131 CA HIS A 12 -5.120 -5.568 -3.512 1.00 0.00 C ATOM 132 C HIS A 12 -3.889 -4.938 -4.232 1.00 0.00 C ATOM 133 O HIS A 12 -2.806 -4.995 -3.643 1.00 0.00 O ATOM 134 CB HIS A 12 -5.409 -4.776 -2.200 1.00 0.00 C ATOM 135 CG HIS A 12 -6.766 -5.056 -1.549 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.996 -4.733 -2.108 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.955 -5.679 -0.302 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.834 -5.214 -1.137 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.304 -5.797 -0.017 1.00 0.00 N ATOM 0 H HIS A 12 -3.832 -7.120 -2.892 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.001 -5.525 -4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.625 -5.004 -1.478 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.342 -3.710 -2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.158 -6.018 0.343 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.905 -5.134 -1.254 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.770 -6.202 0.795 1.00 0.00 H new HETATM 148 N HYP A 13 -3.963 -4.269 -5.422 1.00 0.00 N HETATM 149 CA HYP A 13 -2.823 -3.486 -5.987 1.00 0.00 C HETATM 150 C HYP A 13 -2.113 -2.454 -5.055 1.00 0.00 C HETATM 151 O HYP A 13 -0.890 -2.322 -5.119 1.00 0.00 O HETATM 152 CB HYP A 13 -3.420 -2.806 -7.233 1.00 0.00 C HETATM 153 CG HYP A 13 -4.669 -3.621 -7.594 1.00 0.00 C HETATM 154 CD HYP A 13 -5.174 -4.180 -6.257 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.314 -4.688 -8.471 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.642 -5.156 -6.385 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.920 -3.525 -5.808 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.425 -3.022 -8.101 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.115 -5.206 -8.697 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.677 -1.767 -7.026 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.705 -2.800 -8.056 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.998 -4.171 -6.184 1.00 0.00 H new ATOM 163 N CYS A 14 -2.888 -1.762 -4.195 1.00 0.00 N ATOM 164 CA CYS A 14 -2.377 -0.837 -3.163 1.00 0.00 C ATOM 165 C CYS A 14 -2.735 -1.301 -1.717 1.00 0.00 C ATOM 166 O CYS A 14 -3.333 -0.545 -0.946 1.00 0.00 O ATOM 167 CB CYS A 14 -2.859 0.583 -3.580 1.00 0.00 C ATOM 168 SG CYS A 14 -3.198 1.750 -2.273 1.00 0.00 S ATOM 0 H CYS A 14 -3.906 -1.832 -4.199 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.288 -0.823 -3.114 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.102 1.018 -4.232 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.765 0.470 -4.175 1.00 0.00 H new ATOM 173 N GLY A 15 -2.358 -2.540 -1.311 1.00 0.00 N ATOM 174 CA GLY A 15 -2.417 -2.919 0.130 1.00 0.00 C ATOM 175 C GLY A 15 -1.061 -2.683 0.900 1.00 0.00 C ATOM 176 O GLY A 15 -0.893 -3.181 2.014 1.00 0.00 O ATOM 0 H GLY A 15 -2.020 -3.274 -1.934 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.206 -2.345 0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.692 -3.971 0.210 1.00 0.00 H new ATOM 180 N CYS A 16 -0.115 -1.933 0.288 1.00 0.00 N ATOM 181 CA CYS A 16 1.241 -1.629 0.785 1.00 0.00 C ATOM 182 C CYS A 16 1.361 -0.327 1.619 1.00 0.00 C ATOM 183 O CYS A 16 0.523 0.580 1.573 1.00 0.00 O ATOM 184 CB CYS A 16 2.118 -1.475 -0.497 1.00 0.00 C ATOM 185 SG CYS A 16 2.842 -3.055 -0.971 1.00 0.00 S ATOM 0 H CYS A 16 -0.291 -1.500 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 16 1.546 -2.427 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.510 -1.089 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.909 -0.747 -0.317 1.00 0.00 H new ATOM 190 N LYS A 17 2.497 -0.262 2.331 1.00 0.00 N ATOM 191 CA LYS A 17 2.981 0.967 3.003 1.00 0.00 C ATOM 192 C LYS A 17 3.909 1.746 2.035 1.00 0.00 C ATOM 193 O LYS A 17 3.613 2.872 1.628 1.00 0.00 O ATOM 194 CB LYS A 17 3.737 0.556 4.270 1.00 0.00 C ATOM 195 CG LYS A 17 4.192 1.787 5.072 1.00 0.00 C ATOM 196 CD LYS A 17 5.012 1.481 6.344 1.00 0.00 C ATOM 197 CE LYS A 17 4.203 0.884 7.515 1.00 0.00 C ATOM 198 NZ LYS A 17 5.050 0.662 8.700 1.00 0.00 N ATOM 0 H LYS A 17 3.114 -1.064 2.461 1.00 0.00 H new ATOM 0 HA LYS A 17 2.148 1.615 3.276 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.096 -0.070 4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.605 -0.046 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.789 2.424 4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.310 2.360 5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.812 0.788 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.486 2.402 6.682 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.384 1.556 7.773 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.755 -0.060 7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.475 0.260 9.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.817 0.002 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.457 1.567 9.010 1.00 0.00 H new ATOM 212 N VAL A 18 5.018 1.080 1.683 1.00 0.00 N ATOM 213 CA VAL A 18 5.961 1.501 0.610 1.00 0.00 C ATOM 214 C VAL A 18 5.902 0.466 -0.564 1.00 0.00 C ATOM 215 O VAL A 18 5.846 -0.750 -0.342 1.00 0.00 O ATOM 216 CB VAL A 18 7.418 1.710 1.149 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.536 2.955 2.058 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.069 0.488 1.844 1.00 0.00 C ATOM 0 H VAL A 18 5.300 0.213 2.140 1.00 0.00 H new ATOM 0 HA VAL A 18 5.650 2.475 0.232 1.00 0.00 H new ATOM 0 HB VAL A 18 7.990 1.864 0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.564 3.056 2.405 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.255 3.845 1.495 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.873 2.844 2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.074 0.750 2.175 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.468 0.196 2.705 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.124 -0.344 1.141 1.00 0.00 H new ATOM 228 N GLY A 19 5.937 0.964 -1.815 1.00 0.00 N ATOM 229 CA GLY A 19 5.907 0.111 -3.031 1.00 0.00 C ATOM 230 C GLY A 19 4.477 -0.155 -3.548 1.00 0.00 C ATOM 231 O GLY A 19 3.888 -1.187 -3.221 1.00 0.00 O ATOM 0 H GLY A 19 5.987 1.963 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.488 0.590 -3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.391 -0.841 -2.812 1.00 0.00 H new ATOM 235 N ARG A 20 3.942 0.782 -4.349 1.00 0.00 N ATOM 236 CA ARG A 20 2.510 0.784 -4.745 1.00 0.00 C ATOM 237 C ARG A 20 2.207 1.630 -6.024 1.00 0.00 C ATOM 238 O ARG A 20 2.998 2.513 -6.373 1.00 0.00 O ATOM 239 CB ARG A 20 1.592 1.262 -3.596 1.00 0.00 C ATOM 240 CG ARG A 20 1.776 2.638 -2.937 1.00 0.00 C ATOM 241 CD ARG A 20 3.095 2.953 -2.214 1.00 0.00 C ATOM 242 NE ARG A 20 2.946 4.198 -1.424 1.00 0.00 N ATOM 243 CZ ARG A 20 3.961 4.972 -0.993 1.00 0.00 C ATOM 244 NH1 ARG A 20 5.246 4.709 -1.215 1.00 0.00 N ATOM 245 NH2 ARG A 20 3.661 6.060 -0.308 1.00 0.00 N ATOM 0 H ARG A 20 4.478 1.556 -4.741 1.00 0.00 H new ATOM 0 HA ARG A 20 2.294 -0.258 -4.980 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.570 1.226 -3.972 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.666 0.519 -2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.637 3.393 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.968 2.767 -2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.369 2.126 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.901 3.065 -2.939 1.00 0.00 H new ATOM 0 HE ARG A 20 1.999 4.493 -1.188 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.513 3.877 -1.741 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.964 5.339 -0.859 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.686 6.292 -0.120 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.405 6.669 0.034 1.00 0.00 H new HETATM 259 N HYP A 21 1.042 1.416 -6.713 1.00 0.00 N HETATM 260 CA HYP A 21 0.603 2.194 -7.909 1.00 0.00 C HETATM 261 C HYP A 21 0.702 3.760 -7.927 1.00 0.00 C HETATM 262 O HYP A 21 0.807 4.348 -6.847 1.00 0.00 O HETATM 263 CB HYP A 21 -0.885 1.789 -7.983 1.00 0.00 C HETATM 264 CG HYP A 21 -0.979 0.353 -7.476 1.00 0.00 C HETATM 265 CD HYP A 21 0.177 0.241 -6.479 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.799 -0.560 -8.554 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.731 -0.686 -6.629 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.193 0.229 -5.454 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.945 0.121 -7.028 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.859 -1.479 -8.218 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.497 2.454 -7.374 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.255 1.862 -9.006 1.00 0.00 H new HETATM 0 HA HYP A 21 1.276 1.956 -8.732 1.00 0.00 H new HETATM 274 N HYP A 22 0.612 4.472 -9.093 1.00 0.00 N HETATM 275 CA HYP A 22 0.560 5.962 -9.156 1.00 0.00 C HETATM 276 C HYP A 22 -0.471 6.744 -8.282 1.00 0.00 C HETATM 277 O HYP A 22 -0.150 7.842 -7.821 1.00 0.00 O HETATM 278 CB HYP A 22 0.326 6.226 -10.657 1.00 0.00 C HETATM 279 CG HYP A 22 0.901 5.018 -11.395 1.00 0.00 C HETATM 280 CD HYP A 22 0.620 3.859 -10.438 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.305 5.180 -11.587 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.386 3.087 -10.516 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.335 3.384 -10.662 1.00 0.00 H new HETATM 0 HG HYP A 22 0.470 4.869 -12.385 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.663 4.399 -12.059 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.736 6.344 -10.871 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.819 7.146 -10.972 1.00 0.00 H new HETATM 0 HA HYP A 22 1.480 6.348 -8.716 1.00 0.00 H new ATOM 289 N TYR A 23 -1.678 6.193 -8.059 1.00 0.00 N ATOM 290 CA TYR A 23 -2.691 6.769 -7.126 1.00 0.00 C ATOM 291 C TYR A 23 -2.378 6.640 -5.596 1.00 0.00 C ATOM 292 O TYR A 23 -2.759 7.525 -4.825 1.00 0.00 O ATOM 293 CB TYR A 23 -4.102 6.203 -7.486 1.00 0.00 C ATOM 294 CG TYR A 23 -4.370 4.686 -7.313 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.108 3.795 -8.361 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.882 4.188 -6.108 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.339 2.429 -8.199 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.103 2.822 -5.946 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.828 1.943 -6.990 1.00 0.00 C ATOM 300 OH TYR A 23 -5.025 0.595 -6.822 1.00 0.00 O ATOM 0 H TYR A 23 -1.988 5.335 -8.516 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.659 7.847 -7.283 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.835 6.738 -6.882 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.302 6.456 -8.527 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.725 4.167 -9.300 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.107 4.867 -5.299 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.138 1.748 -9.013 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.488 2.445 -5.010 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.369 0.425 -5.920 1.00 0.00 H new ATOM 310 N CYS A 24 -1.721 5.545 -5.176 1.00 0.00 N ATOM 311 CA CYS A 24 -1.299 5.305 -3.767 1.00 0.00 C ATOM 312 C CYS A 24 0.115 5.819 -3.369 1.00 0.00 C ATOM 313 O CYS A 24 0.376 6.023 -2.179 1.00 0.00 O ATOM 314 CB CYS A 24 -1.453 3.788 -3.541 1.00 0.00 C ATOM 315 SG CYS A 24 -3.188 3.464 -3.246 1.00 0.00 S ATOM 0 H CYS A 24 -1.460 4.787 -5.806 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.934 5.900 -3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.101 3.233 -4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.852 3.464 -2.691 1.00 0.00 H new ATOM 320 N ASP A 25 0.985 6.062 -4.357 1.00 0.00 N ATOM 321 CA ASP A 25 2.288 6.749 -4.184 1.00 0.00 C ATOM 322 C ASP A 25 2.168 8.296 -4.347 1.00 0.00 C ATOM 323 O ASP A 25 2.862 9.016 -3.622 1.00 0.00 O ATOM 324 CB ASP A 25 3.302 6.103 -5.168 1.00 0.00 C ATOM 325 CG ASP A 25 4.774 6.432 -4.885 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.292 7.515 -5.162 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.441 5.386 -4.300 1.00 0.00 O ATOM 0 H ASP A 25 0.807 5.784 -5.322 1.00 0.00 H new ATOM 0 HA ASP A 25 2.649 6.615 -3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.175 5.021 -5.140 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.060 6.426 -6.180 1.00 0.00 H new ATOM 333 N ARG A 26 1.298 8.806 -5.249 1.00 0.00 N ATOM 334 CA ARG A 26 0.960 10.253 -5.300 1.00 0.00 C ATOM 335 C ARG A 26 0.084 10.675 -4.068 1.00 0.00 C ATOM 336 O ARG A 26 -0.731 9.847 -3.642 1.00 0.00 O ATOM 337 CB ARG A 26 0.193 10.508 -6.601 1.00 0.00 C ATOM 338 CG ARG A 26 -0.051 12.006 -6.854 1.00 0.00 C ATOM 339 CD ARG A 26 -0.876 12.325 -8.119 1.00 0.00 C ATOM 340 NE ARG A 26 -0.119 12.137 -9.385 1.00 0.00 N ATOM 341 CZ ARG A 26 -0.631 12.332 -10.616 1.00 0.00 C ATOM 342 NH1 ARG A 26 -1.884 12.722 -10.847 1.00 0.00 N ATOM 343 NH2 ARG A 26 0.156 12.125 -11.655 1.00 0.00 N ATOM 0 H ARG A 26 0.817 8.242 -5.950 1.00 0.00 H new ATOM 0 HA ARG A 26 1.875 10.845 -5.267 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.751 10.087 -7.437 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.764 9.988 -6.563 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.562 12.427 -5.988 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.913 12.509 -6.930 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.761 11.688 -8.136 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.226 13.356 -8.064 1.00 0.00 H new ATOM 0 HE ARG A 26 0.854 11.840 -9.317 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.518 12.891 -10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.209 12.851 -11.805 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.121 11.826 -11.512 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.201 12.264 -12.601 1.00 0.00 H new HETATM 357 N HYP A 27 0.192 11.905 -3.472 1.00 0.00 N HETATM 358 CA HYP A 27 -0.459 12.257 -2.175 1.00 0.00 C HETATM 359 C HYP A 27 -1.987 11.978 -2.040 1.00 0.00 C HETATM 360 O HYP A 27 -2.819 12.652 -2.656 1.00 0.00 O HETATM 361 CB HYP A 27 -0.118 13.753 -2.022 1.00 0.00 C HETATM 362 CG HYP A 27 1.209 13.949 -2.755 1.00 0.00 C HETATM 363 CD HYP A 27 1.128 12.957 -3.919 1.00 0.00 C HETATM 364 OD1 HYP A 27 2.299 13.622 -1.896 1.00 0.00 O HETATM 0 HD23 HYP A 27 2.108 12.539 -4.148 1.00 0.00 H new HETATM 0 HD22 HYP A 27 0.769 13.443 -4.826 1.00 0.00 H new HETATM 0 HG HYP A 27 1.369 14.976 -3.084 1.00 0.00 H new HETATM 0 HD1 HYP A 27 3.144 13.749 -2.376 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -0.900 14.379 -2.452 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -0.030 14.030 -0.971 1.00 0.00 H new HETATM 0 HA HYP A 27 -0.084 11.611 -1.381 1.00 0.00 H new ATOM 372 N SER A 28 -2.316 10.941 -1.246 1.00 0.00 N ATOM 373 CA SER A 28 -3.693 10.402 -1.145 1.00 0.00 C ATOM 374 C SER A 28 -4.501 11.164 -0.048 1.00 0.00 C ATOM 375 O SER A 28 -4.343 10.871 1.144 1.00 0.00 O ATOM 376 CB SER A 28 -3.621 8.883 -0.850 1.00 0.00 C ATOM 377 OG SER A 28 -2.987 8.175 -1.912 1.00 0.00 O ATOM 0 H SER A 28 -1.641 10.453 -0.658 1.00 0.00 H new ATOM 0 HA SER A 28 -4.217 10.549 -2.089 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.073 8.717 0.078 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.627 8.492 -0.700 1.00 0.00 H new ATOM 0 HG SER A 28 -3.456 8.358 -2.753 1.00 0.00 H new ATOM 383 N GLY A 29 -5.350 12.142 -0.431 1.00 0.00 N ATOM 384 CA GLY A 29 -6.150 12.910 0.548 1.00 0.00 C ATOM 385 C GLY A 29 -7.050 13.934 -0.163 1.00 0.00 C ATOM 386 O GLY A 29 -8.139 13.580 -0.624 1.00 0.00 O ATOM 0 H GLY A 29 -5.499 12.417 -1.402 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.763 12.228 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.486 13.424 1.243 1.00 0.00 H new ATOM 390 N GLY A 30 -6.589 15.193 -0.235 1.00 0.00 N ATOM 391 CA GLY A 30 -7.354 16.274 -0.889 1.00 0.00 C ATOM 392 C GLY A 30 -6.592 17.606 -0.820 1.00 0.00 C ATOM 393 O GLY A 30 -6.622 18.307 0.191 1.00 0.00 O ATOM 0 H GLY A 30 -5.692 15.490 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -7.543 16.012 -1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.325 16.381 -0.406 1.00 0.00 H new HETATM 397 N NH2 A 31 -5.907 17.992 -1.887 1.00 0.00 N TER 400 NH2 A 31