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) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0036) USER MOD Single : A 13 HYP OD1 : rot 180:sc= -0.231 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HYP OD1 : rot 160: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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.058 -5.843 -3.900 1.00 0.00 N ATOM 2 CA GLY A 1 7.103 -6.953 -4.072 1.00 0.00 C ATOM 3 C GLY A 1 6.048 -6.963 -2.955 1.00 0.00 C ATOM 4 O GLY A 1 6.308 -7.490 -1.869 1.00 0.00 O ATOM 0 H1 GLY A 1 8.757 -5.864 -4.670 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.546 -4.938 -3.922 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.546 -5.943 -2.987 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.610 -6.864 -5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.641 -7.901 -4.075 1.00 0.00 H new ATOM 9 N CYS A 2 4.863 -6.391 -3.240 1.00 0.00 N ATOM 10 CA CYS A 2 3.743 -6.302 -2.266 1.00 0.00 C ATOM 11 C CYS A 2 2.735 -7.447 -2.574 1.00 0.00 C ATOM 12 O CYS A 2 3.004 -8.561 -2.113 1.00 0.00 O ATOM 13 CB CYS A 2 3.236 -4.838 -2.247 1.00 0.00 C ATOM 14 SG CYS A 2 1.538 -4.653 -1.736 1.00 0.00 S ATOM 0 H CYS A 2 4.649 -5.977 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 2 4.017 -6.486 -1.227 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.870 -4.256 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.351 -4.414 -3.244 1.00 0.00 H new ATOM 19 N CYS A 3 1.608 -7.235 -3.296 1.00 0.00 N ATOM 20 CA CYS A 3 0.583 -8.279 -3.491 1.00 0.00 C ATOM 21 C CYS A 3 0.090 -8.186 -4.962 1.00 0.00 C ATOM 22 O CYS A 3 0.865 -8.552 -5.853 1.00 0.00 O ATOM 23 CB CYS A 3 -0.511 -8.099 -2.426 1.00 0.00 C ATOM 24 SG CYS A 3 0.030 -8.147 -0.720 1.00 0.00 S ATOM 0 H CYS A 3 1.389 -6.349 -3.751 1.00 0.00 H new ATOM 0 HA CYS A 3 0.965 -9.290 -3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.006 -7.144 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.260 -8.877 -2.570 1.00 0.00 H new ATOM 29 N GLY A 4 -1.151 -7.713 -5.243 1.00 0.00 N ATOM 30 CA GLY A 4 -1.599 -7.494 -6.636 1.00 0.00 C ATOM 31 C GLY A 4 -1.805 -8.786 -7.476 1.00 0.00 C ATOM 32 O GLY A 4 -2.363 -9.750 -6.942 1.00 0.00 O ATOM 0 H GLY A 4 -1.847 -7.480 -4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.537 -6.939 -6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.867 -6.864 -7.141 1.00 0.00 H new ATOM 36 N PRO A 5 -1.340 -8.864 -8.753 1.00 0.00 N ATOM 37 CA PRO A 5 -1.316 -10.126 -9.543 1.00 0.00 C ATOM 38 C PRO A 5 -0.404 -11.300 -9.049 1.00 0.00 C ATOM 39 O PRO A 5 -0.582 -12.420 -9.535 1.00 0.00 O ATOM 40 CB PRO A 5 -0.957 -9.644 -10.965 1.00 0.00 C ATOM 41 CG PRO A 5 -0.304 -8.273 -10.794 1.00 0.00 C ATOM 42 CD PRO A 5 -0.947 -7.688 -9.539 1.00 0.00 C ATOM 0 HA PRO A 5 -2.282 -10.622 -9.452 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.277 -10.342 -11.453 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.847 -9.577 -11.590 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.776 -8.361 -10.680 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.483 -7.639 -11.662 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.247 -7.058 -8.990 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.809 -7.068 -9.785 1.00 0.00 H new ATOM 50 N TYR A 6 0.507 -11.077 -8.074 1.00 0.00 N ATOM 51 CA TYR A 6 1.161 -12.175 -7.304 1.00 0.00 C ATOM 52 C TYR A 6 0.891 -11.918 -5.777 1.00 0.00 C ATOM 53 O TYR A 6 1.774 -11.367 -5.109 1.00 0.00 O ATOM 54 CB TYR A 6 2.671 -12.292 -7.668 1.00 0.00 C ATOM 55 CG TYR A 6 2.970 -12.743 -9.113 1.00 0.00 C ATOM 56 CD1 TYR A 6 2.916 -14.099 -9.456 1.00 0.00 C ATOM 57 CD2 TYR A 6 3.266 -11.797 -10.102 1.00 0.00 C ATOM 58 CE1 TYR A 6 3.155 -14.502 -10.767 1.00 0.00 C ATOM 59 CE2 TYR A 6 3.504 -12.202 -11.413 1.00 0.00 C ATOM 60 CZ TYR A 6 3.451 -13.555 -11.746 1.00 0.00 C ATOM 61 OH TYR A 6 3.683 -13.953 -13.038 1.00 0.00 O ATOM 0 H TYR A 6 0.811 -10.144 -7.796 1.00 0.00 H new ATOM 0 HA TYR A 6 0.738 -13.145 -7.565 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.143 -11.324 -7.502 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.139 -12.997 -6.981 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.688 -14.836 -8.700 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.310 -10.748 -9.847 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.111 -15.550 -11.026 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.730 -11.468 -12.172 1.00 0.00 H new ATOM 0 HH TYR A 6 3.873 -13.168 -13.593 1.00 0.00 H new HETATM 71 N HYP A 7 -0.290 -12.280 -5.179 1.00 0.00 N HETATM 72 CA HYP A 7 -0.633 -11.926 -3.768 1.00 0.00 C HETATM 73 C HYP A 7 -0.259 -13.029 -2.716 1.00 0.00 C HETATM 74 O HYP A 7 0.431 -14.006 -3.031 1.00 0.00 O HETATM 75 CB HYP A 7 -2.155 -11.694 -3.934 1.00 0.00 C HETATM 76 CG HYP A 7 -2.607 -12.758 -4.936 1.00 0.00 C HETATM 77 CD HYP A 7 -1.441 -12.846 -5.918 1.00 0.00 C HETATM 78 OD1 HYP A 7 -3.821 -12.392 -5.580 1.00 0.00 O HETATM 0 HD23 HYP A 7 -1.645 -12.281 -6.828 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -1.252 -13.877 -6.218 1.00 0.00 H new HETATM 0 HG HYP A 7 -2.827 -13.716 -4.464 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -4.079 -13.093 -6.214 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -2.677 -11.800 -2.983 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -2.364 -10.690 -4.303 1.00 0.00 H new HETATM 0 HA HYP A 7 -0.081 -11.079 -3.360 1.00 0.00 H new ATOM 86 N ASN A 8 -0.767 -12.884 -1.471 1.00 0.00 N ATOM 87 CA ASN A 8 -0.863 -14.014 -0.498 1.00 0.00 C ATOM 88 C ASN A 8 -2.210 -14.743 -0.797 1.00 0.00 C ATOM 89 O ASN A 8 -2.188 -15.733 -1.535 1.00 0.00 O ATOM 90 CB ASN A 8 -0.683 -13.520 0.968 1.00 0.00 C ATOM 91 CG ASN A 8 0.731 -13.019 1.328 1.00 0.00 C ATOM 92 OD1 ASN A 8 1.036 -11.832 1.212 1.00 0.00 O ATOM 93 ND2 ASN A 8 1.616 -13.903 1.766 1.00 0.00 N ATOM 0 H ASN A 8 -1.119 -11.998 -1.109 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.052 -14.733 -0.615 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.393 -12.714 1.152 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.944 -14.335 1.643 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.559 -13.602 2.010 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.354 -14.884 1.859 1.00 0.00 H new ATOM 100 N ALA A 9 -3.363 -14.254 -0.279 1.00 0.00 N ATOM 101 CA ALA A 9 -4.711 -14.731 -0.699 1.00 0.00 C ATOM 102 C ALA A 9 -5.105 -13.806 -1.876 1.00 0.00 C ATOM 103 O ALA A 9 -4.782 -14.134 -3.021 1.00 0.00 O ATOM 104 CB ALA A 9 -5.646 -14.800 0.528 1.00 0.00 C ATOM 0 H ALA A 9 -3.390 -13.525 0.434 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.763 -15.755 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.630 -15.149 0.216 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.232 -15.491 1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.737 -13.809 0.973 1.00 0.00 H new ATOM 110 N ALA A 10 -5.805 -12.694 -1.613 1.00 0.00 N ATOM 111 CA ALA A 10 -5.968 -11.614 -2.616 1.00 0.00 C ATOM 112 C ALA A 10 -5.734 -10.279 -1.872 1.00 0.00 C ATOM 113 O ALA A 10 -6.600 -9.400 -1.785 1.00 0.00 O ATOM 114 CB ALA A 10 -7.269 -11.613 -3.418 1.00 0.00 C ATOM 0 H ALA A 10 -6.268 -12.512 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 10 -5.234 -11.783 -3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -7.266 -10.776 -4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.355 -12.547 -3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.115 -11.515 -2.738 1.00 0.00 H new ATOM 120 N CYS A 11 -4.487 -10.132 -1.375 1.00 0.00 N ATOM 121 CA CYS A 11 -3.967 -8.844 -0.847 1.00 0.00 C ATOM 122 C CYS A 11 -3.879 -7.871 -2.085 1.00 0.00 C ATOM 123 O CYS A 11 -3.591 -8.286 -3.217 1.00 0.00 O ATOM 124 CB CYS A 11 -2.695 -9.191 -0.037 1.00 0.00 C ATOM 125 SG CYS A 11 -1.650 -7.765 0.277 1.00 0.00 S ATOM 0 H CYS A 11 -3.813 -10.896 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.579 -8.294 -0.132 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.987 -9.636 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.121 -9.943 -0.578 1.00 0.00 H new ATOM 130 N HIS A 12 -4.141 -6.575 -1.875 1.00 0.00 N ATOM 131 CA HIS A 12 -4.369 -5.619 -3.004 1.00 0.00 C ATOM 132 C HIS A 12 -3.127 -4.888 -3.617 1.00 0.00 C ATOM 133 O HIS A 12 -2.108 -4.770 -2.927 1.00 0.00 O ATOM 134 CB HIS A 12 -5.410 -4.575 -2.468 1.00 0.00 C ATOM 135 CG HIS A 12 -6.874 -4.908 -2.782 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.701 -4.114 -3.566 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.583 -6.049 -2.345 1.00 0.00 C ATOM 138 CE1 HIS A 12 -8.851 -4.857 -3.536 1.00 0.00 C ATOM 139 NE2 HIS A 12 -8.880 -6.029 -2.831 1.00 0.00 N ATOM 0 H HIS A 12 -4.203 -6.152 -0.949 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.708 -6.213 -3.852 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.295 -4.490 -1.387 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.175 -3.598 -2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.172 -6.828 -1.720 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.730 -4.520 -4.066 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.640 -6.697 -2.701 1.00 0.00 H new HETATM 148 N HYP A 13 -3.178 -4.354 -4.888 1.00 0.00 N HETATM 149 CA HYP A 13 -2.132 -3.450 -5.447 1.00 0.00 C HETATM 150 C HYP A 13 -1.895 -2.150 -4.616 1.00 0.00 C HETATM 151 O HYP A 13 -0.771 -1.896 -4.179 1.00 0.00 O HETATM 152 CB HYP A 13 -2.612 -3.134 -6.883 1.00 0.00 C HETATM 153 CG HYP A 13 -3.776 -4.075 -7.204 1.00 0.00 C HETATM 154 CD HYP A 13 -4.281 -4.584 -5.847 1.00 0.00 C HETATM 155 OD1 HYP A 13 -3.325 -5.145 -8.023 1.00 0.00 O HETATM 0 HD23 HYP A 13 -4.539 -5.642 -5.899 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.181 -4.051 -5.541 1.00 0.00 H new HETATM 0 HG HYP A 13 -4.573 -3.575 -7.755 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -4.075 -5.743 -8.222 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -2.929 -2.094 -6.960 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -1.800 -3.273 -7.597 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.158 -3.938 -5.423 1.00 0.00 H new ATOM 163 N CYS A 14 -2.979 -1.388 -4.347 1.00 0.00 N ATOM 164 CA CYS A 14 -3.004 -0.347 -3.289 1.00 0.00 C ATOM 165 C CYS A 14 -3.097 -0.870 -1.813 1.00 0.00 C ATOM 166 O CYS A 14 -3.174 -0.039 -0.901 1.00 0.00 O ATOM 167 CB CYS A 14 -4.185 0.582 -3.646 1.00 0.00 C ATOM 168 SG CYS A 14 -4.197 2.080 -2.644 1.00 0.00 S ATOM 0 H CYS A 14 -3.860 -1.475 -4.854 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.044 0.168 -3.285 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.127 0.852 -4.700 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.123 0.045 -3.506 1.00 0.00 H new ATOM 173 N GLY A 15 -3.026 -2.197 -1.542 1.00 0.00 N ATOM 174 CA GLY A 15 -2.879 -2.725 -0.164 1.00 0.00 C ATOM 175 C GLY A 15 -1.509 -2.522 0.561 1.00 0.00 C ATOM 176 O GLY A 15 -1.401 -2.845 1.747 1.00 0.00 O ATOM 0 H GLY A 15 -3.068 -2.920 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.653 -2.268 0.452 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.085 -3.795 -0.193 1.00 0.00 H new ATOM 180 N CYS A 16 -0.480 -2.003 -0.142 1.00 0.00 N ATOM 181 CA CYS A 16 0.922 -1.941 0.318 1.00 0.00 C ATOM 182 C CYS A 16 1.226 -0.789 1.315 1.00 0.00 C ATOM 183 O CYS A 16 0.507 0.213 1.402 1.00 0.00 O ATOM 184 CB CYS A 16 1.762 -1.756 -0.974 1.00 0.00 C ATOM 185 SG CYS A 16 1.137 -2.801 -2.298 1.00 0.00 S ATOM 0 H CYS A 16 -0.606 -1.604 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 16 1.157 -2.848 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.734 -0.712 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.805 -2.001 -0.773 1.00 0.00 H new ATOM 190 N LYS A 17 2.349 -0.951 2.032 1.00 0.00 N ATOM 191 CA LYS A 17 2.938 0.121 2.867 1.00 0.00 C ATOM 192 C LYS A 17 3.849 1.028 2.027 1.00 0.00 C ATOM 193 O LYS A 17 3.509 2.168 1.706 1.00 0.00 O ATOM 194 CB LYS A 17 3.786 -0.516 3.970 1.00 0.00 C ATOM 195 CG LYS A 17 2.923 -1.244 5.014 1.00 0.00 C ATOM 196 CD LYS A 17 3.756 -1.842 6.172 1.00 0.00 C ATOM 197 CE LYS A 17 2.938 -2.519 7.293 1.00 0.00 C ATOM 198 NZ LYS A 17 2.305 -3.784 6.870 1.00 0.00 N ATOM 0 H LYS A 17 2.877 -1.824 2.053 1.00 0.00 H new ATOM 0 HA LYS A 17 2.127 0.715 3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.488 -1.221 3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.378 0.255 4.463 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.191 -0.547 5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.365 -2.042 4.524 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.450 -2.574 5.758 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.357 -1.047 6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.592 -2.714 8.143 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.165 -1.831 7.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.771 -4.188 7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.658 -3.600 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.039 -4.456 6.569 1.00 0.00 H new ATOM 212 N VAL A 18 5.005 0.446 1.692 1.00 0.00 N ATOM 213 CA VAL A 18 6.002 1.031 0.756 1.00 0.00 C ATOM 214 C VAL A 18 5.872 0.336 -0.639 1.00 0.00 C ATOM 215 O VAL A 18 5.820 -0.897 -0.737 1.00 0.00 O ATOM 216 CB VAL A 18 7.431 0.959 1.397 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.997 -0.464 1.640 1.00 0.00 C ATOM 218 CG2 VAL A 18 8.464 1.805 0.620 1.00 0.00 C ATOM 0 H VAL A 18 5.290 -0.460 2.064 1.00 0.00 H new ATOM 0 HA VAL A 18 5.813 2.090 0.581 1.00 0.00 H new ATOM 0 HB VAL A 18 7.271 1.384 2.388 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.989 -0.390 2.086 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.336 -1.008 2.314 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.065 -0.996 0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.438 1.723 1.102 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.535 1.441 -0.405 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.149 2.848 0.614 1.00 0.00 H new ATOM 228 N GLY A 19 5.852 1.147 -1.710 1.00 0.00 N ATOM 229 CA GLY A 19 5.866 0.644 -3.103 1.00 0.00 C ATOM 230 C GLY A 19 4.465 0.329 -3.660 1.00 0.00 C ATOM 231 O GLY A 19 4.019 -0.820 -3.574 1.00 0.00 O ATOM 0 H GLY A 19 5.826 2.164 -1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.344 1.386 -3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.477 -0.258 -3.149 1.00 0.00 H new ATOM 235 N ARG A 20 3.801 1.349 -4.229 1.00 0.00 N ATOM 236 CA ARG A 20 2.418 1.223 -4.756 1.00 0.00 C ATOM 237 C ARG A 20 2.257 1.660 -6.245 1.00 0.00 C ATOM 238 O ARG A 20 3.138 2.329 -6.797 1.00 0.00 O ATOM 239 CB ARG A 20 1.467 2.169 -4.002 1.00 0.00 C ATOM 240 CG ARG A 20 1.004 1.774 -2.593 1.00 0.00 C ATOM 241 CD ARG A 20 1.953 2.167 -1.441 1.00 0.00 C ATOM 242 NE ARG A 20 1.917 3.629 -1.174 1.00 0.00 N ATOM 243 CZ ARG A 20 2.978 4.402 -0.874 1.00 0.00 C ATOM 244 NH1 ARG A 20 4.225 3.956 -0.771 1.00 0.00 N ATOM 245 NH2 ARG A 20 2.765 5.688 -0.668 1.00 0.00 N ATOM 0 H ARG A 20 4.199 2.282 -4.340 1.00 0.00 H new ATOM 0 HA ARG A 20 2.191 0.164 -4.637 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.955 3.141 -3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.577 2.304 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.031 2.230 -2.409 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.860 0.694 -2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.673 1.625 -0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.971 1.867 -1.690 1.00 0.00 H new ATOM 0 HE ARG A 20 1.007 4.088 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.427 2.968 -0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.980 4.602 -0.540 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.820 6.066 -0.738 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.545 6.304 -0.439 1.00 0.00 H new HETATM 259 N HYP A 21 1.080 1.383 -6.883 1.00 0.00 N HETATM 260 CA HYP A 21 0.707 1.935 -8.218 1.00 0.00 C HETATM 261 C HYP A 21 0.749 3.493 -8.407 1.00 0.00 C HETATM 262 O HYP A 21 0.799 4.199 -7.397 1.00 0.00 O HETATM 263 CB HYP A 21 -0.753 1.445 -8.351 1.00 0.00 C HETATM 264 CG HYP A 21 -0.854 0.144 -7.562 1.00 0.00 C HETATM 265 CD HYP A 21 0.146 0.334 -6.422 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.468 -0.953 -8.386 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.675 -0.594 -6.206 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.359 0.635 -5.504 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.862 -0.067 -7.206 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.224 -1.716 -7.822 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.448 2.189 -7.961 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.013 1.284 -9.397 1.00 0.00 H new HETATM 0 HA HYP A 21 1.430 1.604 -8.963 1.00 0.00 H new HETATM 274 N HYP A 22 0.670 4.078 -9.639 1.00 0.00 N HETATM 275 CA HYP A 22 0.568 5.554 -9.843 1.00 0.00 C HETATM 276 C HYP A 22 -0.544 6.367 -9.109 1.00 0.00 C HETATM 277 O HYP A 22 -0.294 7.499 -8.689 1.00 0.00 O HETATM 278 CB HYP A 22 0.437 5.669 -11.376 1.00 0.00 C HETATM 279 CG HYP A 22 1.099 4.414 -11.950 1.00 0.00 C HETATM 280 CD HYP A 22 0.773 3.336 -10.913 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.509 4.601 -12.053 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.553 2.576 -10.869 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.159 2.823 -11.151 1.00 0.00 H new HETATM 0 HG HYP A 22 0.748 4.162 -12.951 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.921 3.791 -12.420 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.609 5.730 -11.675 1.00 0.00 H new HETATM 0 HB2 HYP A 22 0.926 6.571 -11.743 1.00 0.00 H new HETATM 0 HA HYP A 22 1.437 6.023 -9.382 1.00 0.00 H new ATOM 289 N TYR A 23 -1.746 5.784 -8.961 1.00 0.00 N ATOM 290 CA TYR A 23 -2.864 6.369 -8.167 1.00 0.00 C ATOM 291 C TYR A 23 -2.746 6.243 -6.614 1.00 0.00 C ATOM 292 O TYR A 23 -3.241 7.117 -5.898 1.00 0.00 O ATOM 293 CB TYR A 23 -4.217 5.791 -8.697 1.00 0.00 C ATOM 294 CG TYR A 23 -4.434 4.258 -8.604 1.00 0.00 C ATOM 295 CD1 TYR A 23 -5.000 3.688 -7.457 1.00 0.00 C ATOM 296 CD2 TYR A 23 -3.995 3.421 -9.638 1.00 0.00 C ATOM 297 CE1 TYR A 23 -5.089 2.304 -7.331 1.00 0.00 C ATOM 298 CE2 TYR A 23 -4.092 2.037 -9.513 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.632 1.478 -8.355 1.00 0.00 C ATOM 300 OH TYR A 23 -4.687 0.114 -8.212 1.00 0.00 O ATOM 0 H TYR A 23 -1.980 4.888 -9.388 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.813 7.447 -8.323 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -5.026 6.277 -8.152 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.318 6.081 -9.743 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.369 4.325 -6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.579 3.851 -10.537 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.513 1.870 -6.437 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.749 1.397 -10.313 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.330 -0.314 -9.018 1.00 0.00 H new ATOM 310 N CYS A 24 -2.150 5.144 -6.116 1.00 0.00 N ATOM 311 CA CYS A 24 -1.994 4.873 -4.657 1.00 0.00 C ATOM 312 C CYS A 24 -0.683 5.407 -4.002 1.00 0.00 C ATOM 313 O CYS A 24 -0.643 5.616 -2.785 1.00 0.00 O ATOM 314 CB CYS A 24 -2.149 3.352 -4.489 1.00 0.00 C ATOM 315 SG CYS A 24 -2.380 2.887 -2.769 1.00 0.00 S ATOM 0 H CYS A 24 -1.759 4.411 -6.708 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.758 5.432 -4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.000 3.007 -5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.265 2.851 -4.885 1.00 0.00 H new ATOM 320 N ASP A 25 0.359 5.636 -4.816 1.00 0.00 N ATOM 321 CA ASP A 25 1.603 6.342 -4.418 1.00 0.00 C ATOM 322 C ASP A 25 1.499 7.880 -4.653 1.00 0.00 C ATOM 323 O ASP A 25 1.944 8.642 -3.789 1.00 0.00 O ATOM 324 CB ASP A 25 2.816 5.722 -5.169 1.00 0.00 C ATOM 325 CG ASP A 25 4.155 5.888 -4.440 1.00 0.00 C ATOM 326 OD1 ASP A 25 4.757 6.959 -4.363 1.00 0.00 O ATOM 327 OD2 ASP A 25 4.600 4.712 -3.892 1.00 0.00 O ATOM 0 H ASP A 25 0.368 5.333 -5.790 1.00 0.00 H new ATOM 0 HA ASP A 25 1.751 6.209 -3.346 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.629 4.660 -5.325 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.892 6.180 -6.155 1.00 0.00 H new ATOM 333 N ARG A 26 0.910 8.332 -5.787 1.00 0.00 N ATOM 334 CA ARG A 26 0.566 9.760 -5.994 1.00 0.00 C ATOM 335 C ARG A 26 -0.630 10.182 -5.078 1.00 0.00 C ATOM 336 O ARG A 26 -1.608 9.427 -5.059 1.00 0.00 O ATOM 337 CB ARG A 26 0.201 9.943 -7.468 1.00 0.00 C ATOM 338 CG ARG A 26 0.003 11.422 -7.834 1.00 0.00 C ATOM 339 CD ARG A 26 -0.291 11.633 -9.331 1.00 0.00 C ATOM 340 NE ARG A 26 -0.440 13.075 -9.657 1.00 0.00 N ATOM 341 CZ ARG A 26 -0.705 13.554 -10.888 1.00 0.00 C ATOM 342 NH1 ARG A 26 -0.865 12.789 -11.967 1.00 0.00 N ATOM 343 NH2 ARG A 26 -0.811 14.862 -11.035 1.00 0.00 N ATOM 0 H ARG A 26 0.663 7.729 -6.572 1.00 0.00 H new ATOM 0 HA ARG A 26 1.415 10.391 -5.731 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.987 9.518 -8.091 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.713 9.390 -7.686 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.819 11.830 -7.246 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.898 11.982 -7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.517 11.206 -9.926 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.203 11.101 -9.603 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.335 13.748 -8.898 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.788 11.775 -11.889 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.064 13.217 -12.871 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.693 15.477 -10.230 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.011 15.257 -11.954 1.00 0.00 H new HETATM 357 N HYP A 27 -0.611 11.325 -4.320 1.00 0.00 N HETATM 358 CA HYP A 27 -1.626 11.655 -3.277 1.00 0.00 C HETATM 359 C HYP A 27 -3.134 11.481 -3.632 1.00 0.00 C HETATM 360 O HYP A 27 -3.710 12.265 -4.394 1.00 0.00 O HETATM 361 CB HYP A 27 -1.276 13.116 -2.932 1.00 0.00 C HETATM 362 CG HYP A 27 0.234 13.234 -3.145 1.00 0.00 C HETATM 363 CD HYP A 27 0.524 12.273 -4.304 1.00 0.00 C HETATM 364 OD1 HYP A 27 0.927 12.820 -1.970 1.00 0.00 O HETATM 0 HD23 HYP A 27 1.470 11.752 -4.155 1.00 0.00 H new HETATM 0 HD22 HYP A 27 0.601 12.810 -5.250 1.00 0.00 H new HETATM 0 HG HYP A 27 0.554 14.254 -3.358 1.00 0.00 H new HETATM 0 HD1 HYP A 27 1.893 12.897 -2.116 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -1.818 13.812 -3.572 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -1.547 13.352 -1.903 1.00 0.00 H new HETATM 0 HA HYP A 27 -1.556 10.939 -2.458 1.00 0.00 H new ATOM 372 N SER A 28 -3.743 10.413 -3.077 1.00 0.00 N ATOM 373 CA SER A 28 -5.137 10.017 -3.397 1.00 0.00 C ATOM 374 C SER A 28 -6.203 10.885 -2.662 1.00 0.00 C ATOM 375 O SER A 28 -6.942 11.612 -3.334 1.00 0.00 O ATOM 376 CB SER A 28 -5.289 8.495 -3.155 1.00 0.00 C ATOM 377 OG SER A 28 -6.551 8.033 -3.621 1.00 0.00 O ATOM 0 H SER A 28 -3.289 9.802 -2.398 1.00 0.00 H new ATOM 0 HA SER A 28 -5.334 10.216 -4.451 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.489 7.959 -3.666 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.188 8.279 -2.091 1.00 0.00 H new ATOM 0 HG SER A 28 -6.626 7.069 -3.460 1.00 0.00 H new ATOM 383 N GLY A 29 -6.285 10.819 -1.318 1.00 0.00 N ATOM 384 CA GLY A 29 -7.264 11.611 -0.545 1.00 0.00 C ATOM 385 C GLY A 29 -7.118 11.347 0.961 1.00 0.00 C ATOM 386 O GLY A 29 -6.258 11.950 1.611 1.00 0.00 O ATOM 0 H GLY A 29 -5.685 10.225 -0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.120 12.672 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.275 11.360 -0.866 1.00 0.00 H new ATOM 390 N GLY A 30 -7.966 10.457 1.501 1.00 0.00 N ATOM 391 CA GLY A 30 -7.934 10.112 2.936 1.00 0.00 C ATOM 392 C GLY A 30 -8.996 9.053 3.271 1.00 0.00 C ATOM 393 O GLY A 30 -8.793 7.856 3.061 1.00 0.00 O ATOM 0 H GLY A 30 -8.682 9.963 0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.945 9.738 3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.107 11.007 3.533 1.00 0.00 H new HETATM 397 N NH2 A 31 -10.140 9.458 3.804 1.00 0.00 N TER 400 NH2 A 31