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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 13 HYP OD1 : rot 180:sc= 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) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HYP OD1 : rot -90:sc= -0.192 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 -0.768 -5.070 -9.021 1.00 0.00 N ATOM 2 CA GLY A 1 0.410 -4.267 -8.637 1.00 0.00 C ATOM 3 C GLY A 1 1.150 -4.902 -7.452 1.00 0.00 C ATOM 4 O GLY A 1 2.036 -5.739 -7.653 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.249 -4.618 -9.824 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.463 -6.026 -9.294 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.423 -5.133 -8.216 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.087 -4.179 -9.487 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.095 -3.257 -8.374 1.00 0.00 H new ATOM 9 N CYS A 2 0.762 -4.515 -6.224 1.00 0.00 N ATOM 10 CA CYS A 2 1.266 -5.152 -4.973 1.00 0.00 C ATOM 11 C CYS A 2 0.697 -6.583 -4.742 1.00 0.00 C ATOM 12 O CYS A 2 1.489 -7.504 -4.517 1.00 0.00 O ATOM 13 CB CYS A 2 0.979 -4.214 -3.786 1.00 0.00 C ATOM 14 SG CYS A 2 1.950 -4.616 -2.327 1.00 0.00 S ATOM 0 H CYS A 2 0.096 -3.760 -6.061 1.00 0.00 H new ATOM 0 HA CYS A 2 2.342 -5.294 -5.070 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.187 -3.186 -4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.081 -4.265 -3.537 1.00 0.00 H new ATOM 19 N CYS A 3 -0.641 -6.773 -4.815 1.00 0.00 N ATOM 20 CA CYS A 3 -1.261 -8.115 -4.835 1.00 0.00 C ATOM 21 C CYS A 3 -2.320 -8.145 -5.968 1.00 0.00 C ATOM 22 O CYS A 3 -1.955 -8.608 -7.055 1.00 0.00 O ATOM 23 CB CYS A 3 -1.765 -8.578 -3.457 1.00 0.00 C ATOM 24 SG CYS A 3 -2.462 -10.216 -3.691 1.00 0.00 S ATOM 0 H CYS A 3 -1.314 -6.008 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.505 -8.866 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.949 -8.603 -2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.515 -7.890 -3.067 1.00 0.00 H new ATOM 29 N GLY A 4 -3.593 -7.720 -5.765 1.00 0.00 N ATOM 30 CA GLY A 4 -4.645 -7.960 -6.788 1.00 0.00 C ATOM 31 C GLY A 4 -5.459 -9.280 -6.607 1.00 0.00 C ATOM 32 O GLY A 4 -5.497 -9.803 -5.491 1.00 0.00 O ATOM 0 H GLY A 4 -3.910 -7.225 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.339 -7.120 -6.777 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.176 -7.973 -7.772 1.00 0.00 H new ATOM 36 N PRO A 5 -6.138 -9.843 -7.652 1.00 0.00 N ATOM 37 CA PRO A 5 -7.105 -10.972 -7.497 1.00 0.00 C ATOM 38 C PRO A 5 -6.507 -12.406 -7.288 1.00 0.00 C ATOM 39 O PRO A 5 -6.712 -13.328 -8.083 1.00 0.00 O ATOM 40 CB PRO A 5 -7.980 -10.824 -8.764 1.00 0.00 C ATOM 41 CG PRO A 5 -7.067 -10.170 -9.797 1.00 0.00 C ATOM 42 CD PRO A 5 -6.261 -9.181 -8.959 1.00 0.00 C ATOM 0 HA PRO A 5 -7.655 -10.896 -6.559 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.339 -11.793 -9.111 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.859 -10.210 -8.568 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.425 -10.900 -10.289 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.636 -9.668 -10.579 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.284 -8.986 -9.401 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -6.770 -8.221 -8.874 1.00 0.00 H new ATOM 50 N TYR A 6 -5.824 -12.582 -6.146 1.00 0.00 N ATOM 51 CA TYR A 6 -5.459 -13.902 -5.571 1.00 0.00 C ATOM 52 C TYR A 6 -5.677 -13.683 -4.034 1.00 0.00 C ATOM 53 O TYR A 6 -4.734 -13.232 -3.373 1.00 0.00 O ATOM 54 CB TYR A 6 -4.006 -14.324 -5.942 1.00 0.00 C ATOM 55 CG TYR A 6 -3.762 -14.622 -7.434 1.00 0.00 C ATOM 56 CD1 TYR A 6 -4.162 -15.843 -7.989 1.00 0.00 C ATOM 57 CD2 TYR A 6 -3.190 -13.648 -8.261 1.00 0.00 C ATOM 58 CE1 TYR A 6 -3.998 -16.082 -9.352 1.00 0.00 C ATOM 59 CE2 TYR A 6 -3.026 -13.890 -9.623 1.00 0.00 C ATOM 60 CZ TYR A 6 -3.428 -15.108 -10.168 1.00 0.00 C ATOM 61 OH TYR A 6 -3.274 -15.342 -11.511 1.00 0.00 O ATOM 0 H TYR A 6 -5.500 -11.799 -5.579 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.056 -14.728 -5.958 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.326 -13.531 -5.632 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.745 -15.211 -5.365 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.599 -16.603 -7.358 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.874 -12.704 -7.841 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.313 -17.024 -9.776 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.587 -13.134 -10.257 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.862 -14.560 -11.934 1.00 0.00 H new HETATM 71 N HYP A 7 -6.870 -13.951 -3.415 1.00 0.00 N HETATM 72 CA HYP A 7 -7.163 -13.523 -2.021 1.00 0.00 C HETATM 73 C HYP A 7 -6.530 -14.366 -0.877 1.00 0.00 C HETATM 74 O HYP A 7 -6.690 -15.589 -0.812 1.00 0.00 O HETATM 75 CB HYP A 7 -8.704 -13.550 -1.974 1.00 0.00 C HETATM 76 CG HYP A 7 -9.124 -14.581 -3.023 1.00 0.00 C HETATM 77 CD HYP A 7 -8.069 -14.446 -4.124 1.00 0.00 C HETATM 78 OD1 HYP A 7 -10.433 -14.325 -3.516 1.00 0.00 O HETATM 0 HD23 HYP A 7 -8.389 -13.750 -4.900 1.00 0.00 H new HETATM 0 HD22 HYP A 7 -7.877 -15.402 -4.612 1.00 0.00 H new HETATM 0 HG HYP A 7 -9.170 -15.591 -2.616 1.00 0.00 H new HETATM 0 HD1 HYP A 7 -10.669 -15.001 -4.185 1.00 0.00 H new HETATM 0 HB3 HYP A 7 -9.062 -13.829 -0.983 1.00 0.00 H new HETATM 0 HB2 HYP A 7 -9.121 -12.568 -2.199 1.00 0.00 H new HETATM 0 HA HYP A 7 -6.709 -12.552 -1.824 1.00 0.00 H new ATOM 86 N ASN A 8 -5.904 -13.647 0.072 1.00 0.00 N ATOM 87 CA ASN A 8 -5.778 -14.092 1.485 1.00 0.00 C ATOM 88 C ASN A 8 -6.869 -13.295 2.272 1.00 0.00 C ATOM 89 O ASN A 8 -7.912 -13.875 2.588 1.00 0.00 O ATOM 90 CB ASN A 8 -4.306 -13.933 1.961 1.00 0.00 C ATOM 91 CG ASN A 8 -4.032 -14.453 3.387 1.00 0.00 C ATOM 92 OD1 ASN A 8 -4.111 -13.709 4.364 1.00 0.00 O ATOM 93 ND2 ASN A 8 -3.709 -15.729 3.534 1.00 0.00 N ATOM 0 H ASN A 8 -5.470 -12.742 -0.111 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.969 -15.153 1.649 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.654 -14.460 1.265 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.035 -12.878 1.915 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.523 -16.104 4.464 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.646 -16.337 2.717 1.00 0.00 H new ATOM 100 N ALA A 9 -6.650 -11.989 2.559 1.00 0.00 N ATOM 101 CA ALA A 9 -7.704 -11.083 3.085 1.00 0.00 C ATOM 102 C ALA A 9 -8.376 -10.441 1.840 1.00 0.00 C ATOM 103 O ALA A 9 -9.080 -11.146 1.107 1.00 0.00 O ATOM 104 CB ALA A 9 -7.062 -10.163 4.151 1.00 0.00 C ATOM 0 H ALA A 9 -5.745 -11.535 2.434 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.520 -11.552 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.818 -9.488 4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.654 -10.771 4.958 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.261 -9.581 3.695 1.00 0.00 H new ATOM 110 N ALA A 10 -8.173 -9.137 1.596 1.00 0.00 N ATOM 111 CA ALA A 10 -8.547 -8.507 0.300 1.00 0.00 C ATOM 112 C ALA A 10 -7.505 -8.846 -0.805 1.00 0.00 C ATOM 113 O ALA A 10 -7.881 -9.137 -1.942 1.00 0.00 O ATOM 114 CB ALA A 10 -8.628 -6.974 0.404 1.00 0.00 C ATOM 0 H ALA A 10 -7.755 -8.494 2.268 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.527 -8.908 0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -8.904 -6.558 -0.565 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.379 -6.699 1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -7.658 -6.578 0.706 1.00 0.00 H new ATOM 120 N CYS A 11 -6.200 -8.743 -0.439 1.00 0.00 N ATOM 121 CA CYS A 11 -5.019 -8.858 -1.327 1.00 0.00 C ATOM 122 C CYS A 11 -5.157 -7.772 -2.447 1.00 0.00 C ATOM 123 O CYS A 11 -5.704 -8.041 -3.517 1.00 0.00 O ATOM 124 CB CYS A 11 -4.878 -10.348 -1.740 1.00 0.00 C ATOM 125 SG CYS A 11 -3.162 -10.839 -1.956 1.00 0.00 S ATOM 0 H CYS A 11 -5.933 -8.569 0.530 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.058 -8.630 -0.865 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.341 -10.978 -0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.422 -10.518 -2.669 1.00 0.00 H new ATOM 130 N HIS A 12 -4.761 -6.520 -2.140 1.00 0.00 N ATOM 131 CA HIS A 12 -5.036 -5.334 -3.004 1.00 0.00 C ATOM 132 C HIS A 12 -3.785 -4.803 -3.777 1.00 0.00 C ATOM 133 O HIS A 12 -2.669 -4.951 -3.265 1.00 0.00 O ATOM 134 CB HIS A 12 -5.569 -4.182 -2.086 1.00 0.00 C ATOM 135 CG HIS A 12 -7.087 -4.097 -1.904 1.00 0.00 C ATOM 136 ND1 HIS A 12 -8.010 -4.047 -2.942 1.00 0.00 N ATOM 137 CD2 HIS A 12 -7.733 -3.826 -0.682 1.00 0.00 C ATOM 138 CE1 HIS A 12 -9.153 -3.762 -2.241 1.00 0.00 C ATOM 139 NE2 HIS A 12 -9.088 -3.618 -0.881 1.00 0.00 N ATOM 0 H HIS A 12 -4.243 -6.294 -1.291 1.00 0.00 H new ATOM 0 HA HIS A 12 -5.759 -5.649 -3.756 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.114 -4.292 -1.102 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.221 -3.233 -2.494 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.240 -3.786 0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.096 -3.652 -2.756 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.826 -3.415 -0.207 1.00 0.00 H new HETATM 148 N HYP A 13 -3.911 -4.118 -4.960 1.00 0.00 N HETATM 149 CA HYP A 13 -2.787 -3.385 -5.603 1.00 0.00 C HETATM 150 C HYP A 13 -2.236 -2.197 -4.757 1.00 0.00 C HETATM 151 O HYP A 13 -1.025 -2.117 -4.567 1.00 0.00 O HETATM 152 CB HYP A 13 -3.350 -2.903 -6.954 1.00 0.00 C HETATM 153 CG HYP A 13 -4.626 -3.715 -7.194 1.00 0.00 C HETATM 154 CD HYP A 13 -5.131 -4.087 -5.791 1.00 0.00 C HETATM 155 OD1 HYP A 13 -4.312 -4.888 -7.939 1.00 0.00 O HETATM 0 HD23 HYP A 13 -5.635 -5.053 -5.793 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.847 -3.354 -5.419 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.376 -3.162 -7.759 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.129 -5.408 -8.091 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.566 -1.835 -6.928 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.629 -3.063 -7.756 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.923 -4.040 -5.713 1.00 0.00 H new ATOM 163 N CYS A 14 -3.107 -1.325 -4.192 1.00 0.00 N ATOM 164 CA CYS A 14 -2.712 -0.414 -3.084 1.00 0.00 C ATOM 165 C CYS A 14 -2.647 -1.080 -1.660 1.00 0.00 C ATOM 166 O CYS A 14 -2.584 -0.360 -0.658 1.00 0.00 O ATOM 167 CB CYS A 14 -3.654 0.806 -3.131 1.00 0.00 C ATOM 168 SG CYS A 14 -3.046 2.082 -2.017 1.00 0.00 S ATOM 0 H CYS A 14 -4.081 -1.232 -4.481 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.677 -0.111 -3.245 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.712 1.194 -4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.663 0.510 -2.845 1.00 0.00 H new ATOM 173 N GLY A 15 -2.576 -2.429 -1.545 1.00 0.00 N ATOM 174 CA GLY A 15 -2.272 -3.122 -0.267 1.00 0.00 C ATOM 175 C GLY A 15 -0.863 -2.848 0.353 1.00 0.00 C ATOM 176 O GLY A 15 -0.715 -2.914 1.575 1.00 0.00 O ATOM 0 H GLY A 15 -2.727 -3.064 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.028 -2.838 0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.372 -4.195 -0.428 1.00 0.00 H new ATOM 180 N CYS A 16 0.140 -2.519 -0.492 1.00 0.00 N ATOM 181 CA CYS A 16 1.476 -2.016 -0.088 1.00 0.00 C ATOM 182 C CYS A 16 1.458 -0.769 0.842 1.00 0.00 C ATOM 183 O CYS A 16 0.703 0.187 0.636 1.00 0.00 O ATOM 184 CB CYS A 16 2.240 -1.663 -1.397 1.00 0.00 C ATOM 185 SG CYS A 16 3.187 -3.076 -2.003 1.00 0.00 S ATOM 0 H CYS A 16 0.041 -2.598 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 16 1.955 -2.800 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.530 -1.343 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.911 -0.824 -1.214 1.00 0.00 H new ATOM 190 N LYS A 17 2.341 -0.811 1.849 1.00 0.00 N ATOM 191 CA LYS A 17 2.650 0.355 2.713 1.00 0.00 C ATOM 192 C LYS A 17 3.656 1.338 2.065 1.00 0.00 C ATOM 193 O LYS A 17 3.388 2.535 1.944 1.00 0.00 O ATOM 194 CB LYS A 17 3.215 -0.221 4.016 1.00 0.00 C ATOM 195 CG LYS A 17 3.248 0.795 5.169 1.00 0.00 C ATOM 196 CD LYS A 17 1.855 1.345 5.528 1.00 0.00 C ATOM 197 CE LYS A 17 1.888 2.312 6.727 1.00 0.00 C ATOM 198 NZ LYS A 17 0.543 2.824 7.046 1.00 0.00 N ATOM 0 H LYS A 17 2.866 -1.651 2.094 1.00 0.00 H new ATOM 0 HA LYS A 17 1.747 0.942 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.614 -1.080 4.315 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.226 -0.587 3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.684 0.323 6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.901 1.624 4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.438 1.860 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.188 0.513 5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.299 1.800 7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.553 3.147 6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.602 3.472 7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.161 3.333 6.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.084 2.029 7.282 1.00 0.00 H new ATOM 212 N VAL A 18 4.805 0.773 1.683 1.00 0.00 N ATOM 213 CA VAL A 18 5.857 1.455 0.886 1.00 0.00 C ATOM 214 C VAL A 18 5.935 0.747 -0.504 1.00 0.00 C ATOM 215 O VAL A 18 6.114 -0.474 -0.591 1.00 0.00 O ATOM 216 CB VAL A 18 7.238 1.504 1.628 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.225 2.492 2.816 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.825 0.146 2.088 1.00 0.00 C ATOM 0 H VAL A 18 5.045 -0.190 1.918 1.00 0.00 H new ATOM 0 HA VAL A 18 5.593 2.503 0.744 1.00 0.00 H new ATOM 0 HB VAL A 18 7.910 1.858 0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.202 2.492 3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.999 3.495 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.465 2.187 3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.780 0.313 2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.133 -0.334 2.780 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.976 -0.497 1.221 1.00 0.00 H new ATOM 228 N GLY A 19 5.803 1.533 -1.587 1.00 0.00 N ATOM 229 CA GLY A 19 5.911 1.017 -2.973 1.00 0.00 C ATOM 230 C GLY A 19 4.611 0.434 -3.566 1.00 0.00 C ATOM 231 O GLY A 19 4.552 -0.759 -3.876 1.00 0.00 O ATOM 0 H GLY A 19 5.620 2.535 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.254 1.826 -3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.679 0.244 -2.996 1.00 0.00 H new ATOM 235 N ARG A 20 3.600 1.295 -3.759 1.00 0.00 N ATOM 236 CA ARG A 20 2.336 0.941 -4.452 1.00 0.00 C ATOM 237 C ARG A 20 2.338 1.288 -5.974 1.00 0.00 C ATOM 238 O ARG A 20 3.335 1.781 -6.516 1.00 0.00 O ATOM 239 CB ARG A 20 1.180 1.790 -3.889 1.00 0.00 C ATOM 240 CG ARG A 20 0.693 1.614 -2.438 1.00 0.00 C ATOM 241 CD ARG A 20 0.899 2.812 -1.486 1.00 0.00 C ATOM 242 NE ARG A 20 2.325 3.152 -1.242 1.00 0.00 N ATOM 243 CZ ARG A 20 2.750 4.312 -0.705 1.00 0.00 C ATOM 244 NH1 ARG A 20 1.937 5.253 -0.226 1.00 0.00 N ATOM 245 NH2 ARG A 20 4.049 4.531 -0.643 1.00 0.00 N ATOM 0 H ARG A 20 3.629 2.263 -3.440 1.00 0.00 H new ATOM 0 HA ARG A 20 2.227 -0.133 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.468 2.835 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.319 1.624 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.371 1.378 -2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.201 0.749 -2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.394 3.684 -1.902 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.420 2.591 -0.532 1.00 0.00 H new ATOM 0 HE ARG A 20 3.029 2.460 -1.498 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.927 5.116 -0.253 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.325 6.110 0.168 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.702 3.831 -0.996 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.401 5.400 -0.242 1.00 0.00 H new HETATM 259 N HYP A 21 1.167 1.125 -6.653 1.00 0.00 N HETATM 260 CA HYP A 21 0.926 1.617 -8.035 1.00 0.00 C HETATM 261 C HYP A 21 1.225 3.127 -8.342 1.00 0.00 C HETATM 262 O HYP A 21 1.382 3.904 -7.395 1.00 0.00 O HETATM 263 CB HYP A 21 -0.593 1.376 -8.172 1.00 0.00 C HETATM 264 CG HYP A 21 -0.936 0.170 -7.305 1.00 0.00 C HETATM 265 CD HYP A 21 0.107 0.211 -6.187 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.797 -1.023 -8.068 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.508 -0.783 -5.991 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.333 0.567 -5.256 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.957 0.191 -6.925 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -1.649 -1.234 -8.503 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.153 2.254 -7.849 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -0.861 1.191 -9.212 1.00 0.00 H new HETATM 0 HA HYP A 21 1.600 1.109 -8.725 1.00 0.00 H new HETATM 274 N HYP A 22 1.233 3.606 -9.621 1.00 0.00 N HETATM 275 CA HYP A 22 1.311 5.057 -9.946 1.00 0.00 C HETATM 276 C HYP A 22 0.216 6.037 -9.425 1.00 0.00 C HETATM 277 O HYP A 22 0.471 7.244 -9.381 1.00 0.00 O HETATM 278 CB HYP A 22 1.364 5.053 -11.487 1.00 0.00 C HETATM 279 CG HYP A 22 1.830 3.660 -11.909 1.00 0.00 C HETATM 280 CD HYP A 22 1.243 2.754 -10.826 1.00 0.00 C HETATM 281 OD1 HYP A 22 3.254 3.591 -11.904 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.850 1.861 -10.679 1.00 0.00 H new HETATM 0 HD22 HYP A 22 0.239 2.418 -11.086 1.00 0.00 H new HETATM 0 HG HYP A 22 1.514 3.384 -12.915 1.00 0.00 H new HETATM 0 HD1 HYP A 22 3.539 2.693 -12.174 1.00 0.00 H new HETATM 0 HB3 HYP A 22 0.384 5.277 -11.908 1.00 0.00 H new HETATM 0 HB2 HYP A 22 2.050 5.817 -11.852 1.00 0.00 H new HETATM 0 HA HYP A 22 2.168 5.471 -9.414 1.00 0.00 H new ATOM 289 N TYR A 23 -0.968 5.530 -9.044 1.00 0.00 N ATOM 290 CA TYR A 23 -2.019 6.317 -8.345 1.00 0.00 C ATOM 291 C TYR A 23 -1.895 6.353 -6.794 1.00 0.00 C ATOM 292 O TYR A 23 -2.235 7.374 -6.193 1.00 0.00 O ATOM 293 CB TYR A 23 -3.433 5.845 -8.811 1.00 0.00 C ATOM 294 CG TYR A 23 -3.847 4.377 -8.532 1.00 0.00 C ATOM 295 CD1 TYR A 23 -4.389 4.018 -7.293 1.00 0.00 C ATOM 296 CD2 TYR A 23 -3.657 3.387 -9.504 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.711 2.692 -7.020 1.00 0.00 C ATOM 298 CE2 TYR A 23 -3.993 2.062 -9.235 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.516 1.713 -7.992 1.00 0.00 C ATOM 300 OH TYR A 23 -4.827 0.405 -7.717 1.00 0.00 O ATOM 0 H TYR A 23 -1.232 4.559 -9.209 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.866 7.356 -8.638 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.172 6.494 -8.341 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.501 6.011 -9.886 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.559 4.776 -6.543 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.248 3.652 -10.468 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.112 2.422 -6.054 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.848 1.305 -9.991 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.633 -0.149 -8.501 1.00 0.00 H new ATOM 310 N CYS A 24 -1.453 5.254 -6.152 1.00 0.00 N ATOM 311 CA CYS A 24 -1.381 5.163 -4.665 1.00 0.00 C ATOM 312 C CYS A 24 -0.031 5.631 -4.039 1.00 0.00 C ATOM 313 O CYS A 24 -0.017 6.067 -2.884 1.00 0.00 O ATOM 314 CB CYS A 24 -1.757 3.724 -4.239 1.00 0.00 C ATOM 315 SG CYS A 24 -3.071 3.799 -3.013 1.00 0.00 S ATOM 0 H CYS A 24 -1.138 4.411 -6.633 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.101 5.876 -4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.083 3.148 -5.105 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.886 3.214 -3.827 1.00 0.00 H new ATOM 320 N ASP A 25 1.066 5.557 -4.810 1.00 0.00 N ATOM 321 CA ASP A 25 2.382 6.153 -4.459 1.00 0.00 C ATOM 322 C ASP A 25 2.642 7.478 -5.232 1.00 0.00 C ATOM 323 O ASP A 25 3.089 8.444 -4.605 1.00 0.00 O ATOM 324 CB ASP A 25 3.497 5.090 -4.666 1.00 0.00 C ATOM 325 CG ASP A 25 4.876 5.391 -4.057 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.114 6.338 -3.306 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.809 4.464 -4.444 1.00 0.00 O ATOM 0 H ASP A 25 1.072 5.076 -5.710 1.00 0.00 H new ATOM 0 HA ASP A 25 2.383 6.436 -3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.144 4.145 -4.253 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.626 4.940 -5.738 1.00 0.00 H new ATOM 333 N ARG A 26 2.361 7.543 -6.555 1.00 0.00 N ATOM 334 CA ARG A 26 2.364 8.825 -7.304 1.00 0.00 C ATOM 335 C ARG A 26 1.084 9.629 -6.913 1.00 0.00 C ATOM 336 O ARG A 26 0.002 9.083 -7.147 1.00 0.00 O ATOM 337 CB ARG A 26 2.387 8.511 -8.799 1.00 0.00 C ATOM 338 CG ARG A 26 2.589 9.783 -9.637 1.00 0.00 C ATOM 339 CD ARG A 26 2.723 9.496 -11.145 1.00 0.00 C ATOM 340 NE ARG A 26 2.970 10.741 -11.916 1.00 0.00 N ATOM 341 CZ ARG A 26 3.123 10.790 -13.254 1.00 0.00 C ATOM 342 NH1 ARG A 26 3.071 9.723 -14.049 1.00 0.00 N ATOM 343 NH2 ARG A 26 3.337 11.969 -13.810 1.00 0.00 N ATOM 0 H ARG A 26 2.130 6.729 -7.124 1.00 0.00 H new ATOM 0 HA ARG A 26 3.240 9.427 -7.061 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.188 7.803 -9.011 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.452 8.030 -9.085 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.747 10.456 -9.474 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.483 10.301 -9.291 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.541 8.795 -11.312 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.814 9.017 -11.507 1.00 0.00 H new ATOM 0 HE ARG A 26 3.028 11.618 -11.398 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.907 8.798 -13.651 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.195 9.831 -15.056 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.382 12.806 -13.229 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.457 12.042 -14.820 1.00 0.00 H new HETATM 357 N HYP A 27 1.138 10.865 -6.326 1.00 0.00 N HETATM 358 CA HYP A 27 -0.038 11.560 -5.729 1.00 0.00 C HETATM 359 C HYP A 27 -1.368 11.618 -6.540 1.00 0.00 C HETATM 360 O HYP A 27 -1.513 12.403 -7.484 1.00 0.00 O HETATM 361 CB HYP A 27 0.530 12.959 -5.416 1.00 0.00 C HETATM 362 CG HYP A 27 2.017 12.743 -5.133 1.00 0.00 C HETATM 363 CD HYP A 27 2.398 11.595 -6.071 1.00 0.00 C HETATM 364 OD1 HYP A 27 2.209 12.361 -3.774 1.00 0.00 O HETATM 0 HD23 HYP A 27 3.144 10.945 -5.614 1.00 0.00 H new HETATM 0 HD22 HYP A 27 2.829 11.972 -6.999 1.00 0.00 H new HETATM 0 HG HYP A 27 2.618 13.638 -5.292 1.00 0.00 H new HETATM 0 HD1 HYP A 27 3.164 12.224 -3.605 1.00 0.00 H new HETATM 0 HB3 HYP A 27 0.385 13.638 -6.256 1.00 0.00 H new HETATM 0 HB2 HYP A 27 0.028 13.403 -4.557 1.00 0.00 H new HETATM 0 HA HYP A 27 -0.400 10.990 -4.874 1.00 0.00 H new ATOM 372 N SER A 28 -2.322 10.749 -6.150 1.00 0.00 N ATOM 373 CA SER A 28 -3.683 10.715 -6.731 1.00 0.00 C ATOM 374 C SER A 28 -4.676 10.200 -5.648 1.00 0.00 C ATOM 375 O SER A 28 -5.301 11.034 -4.983 1.00 0.00 O ATOM 376 CB SER A 28 -3.698 9.940 -8.077 1.00 0.00 C ATOM 377 OG SER A 28 -4.995 9.956 -8.661 1.00 0.00 O ATOM 0 H SER A 28 -2.172 10.050 -5.423 1.00 0.00 H new ATOM 0 HA SER A 28 -4.020 11.715 -7.005 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.980 10.386 -8.765 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.383 8.910 -7.911 1.00 0.00 H new ATOM 0 HG SER A 28 -4.978 9.463 -9.508 1.00 0.00 H new ATOM 383 N GLY A 29 -4.824 8.874 -5.453 1.00 0.00 N ATOM 384 CA GLY A 29 -5.713 8.321 -4.410 1.00 0.00 C ATOM 385 C GLY A 29 -5.914 6.806 -4.578 1.00 0.00 C ATOM 386 O GLY A 29 -5.068 6.019 -4.143 1.00 0.00 O ATOM 0 H GLY A 29 -4.339 8.166 -6.004 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.290 8.525 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.680 8.823 -4.452 1.00 0.00 H new ATOM 390 N GLY A 30 -7.054 6.422 -5.176 1.00 0.00 N ATOM 391 CA GLY A 30 -7.466 5.006 -5.270 1.00 0.00 C ATOM 392 C GLY A 30 -8.465 4.801 -6.418 1.00 0.00 C ATOM 393 O GLY A 30 -9.664 5.038 -6.273 1.00 0.00 O ATOM 0 H GLY A 30 -7.711 7.074 -5.604 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.589 4.378 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.917 4.691 -4.329 1.00 0.00 H new HETATM 397 N NH2 A 31 -8.007 4.346 -7.577 1.00 0.00 N TER 400 NH2 A 31