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) 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 170: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 -1.876 -5.634 -8.443 1.00 0.00 N ATOM 2 CA GLY A 1 -0.761 -6.493 -8.007 1.00 0.00 C ATOM 3 C GLY A 1 0.299 -5.698 -7.227 1.00 0.00 C ATOM 4 O GLY A 1 1.132 -5.018 -7.832 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.571 -6.205 -8.965 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.333 -5.209 -7.611 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.513 -4.880 -9.061 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.145 -7.298 -7.381 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.299 -6.959 -8.877 1.00 0.00 H new ATOM 9 N CYS A 2 0.270 -5.810 -5.888 1.00 0.00 N ATOM 10 CA CYS A 2 1.342 -5.343 -4.998 1.00 0.00 C ATOM 11 C CYS A 2 1.042 -6.180 -3.719 1.00 0.00 C ATOM 12 O CYS A 2 0.073 -5.906 -3.004 1.00 0.00 O ATOM 13 CB CYS A 2 1.326 -3.823 -4.741 1.00 0.00 C ATOM 14 SG CYS A 2 2.791 -3.366 -3.797 1.00 0.00 S ATOM 0 H CYS A 2 -0.511 -6.234 -5.388 1.00 0.00 H new ATOM 0 HA CYS A 2 2.342 -5.483 -5.408 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.305 -3.282 -5.687 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.425 -3.544 -4.195 1.00 0.00 H new ATOM 19 N CYS A 3 1.837 -7.229 -3.446 1.00 0.00 N ATOM 20 CA CYS A 3 1.554 -8.182 -2.343 1.00 0.00 C ATOM 21 C CYS A 3 2.320 -7.651 -1.098 1.00 0.00 C ATOM 22 O CYS A 3 3.433 -8.093 -0.788 1.00 0.00 O ATOM 23 CB CYS A 3 1.966 -9.616 -2.743 1.00 0.00 C ATOM 24 SG CYS A 3 1.082 -10.238 -4.188 1.00 0.00 S ATOM 0 H CYS A 3 2.684 -7.444 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 3 0.489 -8.244 -2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.037 -9.636 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.788 -10.285 -1.901 1.00 0.00 H new ATOM 29 N GLY A 4 1.722 -6.649 -0.430 1.00 0.00 N ATOM 30 CA GLY A 4 2.396 -5.877 0.626 1.00 0.00 C ATOM 31 C GLY A 4 2.564 -6.548 2.021 1.00 0.00 C ATOM 32 O GLY A 4 3.007 -7.699 2.057 1.00 0.00 O ATOM 0 H GLY A 4 0.762 -6.353 -0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.388 -5.607 0.263 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.844 -4.948 0.766 1.00 0.00 H new ATOM 36 N PRO A 5 2.249 -5.874 3.168 1.00 0.00 N ATOM 37 CA PRO A 5 2.283 -6.445 4.545 1.00 0.00 C ATOM 38 C PRO A 5 1.901 -7.929 4.819 1.00 0.00 C ATOM 39 O PRO A 5 2.553 -8.576 5.644 1.00 0.00 O ATOM 40 CB PRO A 5 1.352 -5.480 5.303 1.00 0.00 C ATOM 41 CG PRO A 5 1.592 -4.119 4.649 1.00 0.00 C ATOM 42 CD PRO A 5 1.984 -4.429 3.201 1.00 0.00 C ATOM 0 HA PRO A 5 3.327 -6.512 4.851 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.309 -5.784 5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.588 -5.456 6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.696 -3.500 4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.382 -3.570 5.161 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.184 -4.161 2.512 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.865 -3.861 2.903 1.00 0.00 H new ATOM 50 N TYR A 6 0.879 -8.453 4.118 1.00 0.00 N ATOM 51 CA TYR A 6 0.559 -9.904 4.106 1.00 0.00 C ATOM 52 C TYR A 6 0.795 -10.368 2.629 1.00 0.00 C ATOM 53 O TYR A 6 -0.098 -10.135 1.804 1.00 0.00 O ATOM 54 CB TYR A 6 -0.879 -10.188 4.629 1.00 0.00 C ATOM 55 CG TYR A 6 -1.173 -9.674 6.055 1.00 0.00 C ATOM 56 CD1 TYR A 6 -0.680 -10.357 7.172 1.00 0.00 C ATOM 57 CD2 TYR A 6 -1.851 -8.462 6.236 1.00 0.00 C ATOM 58 CE1 TYR A 6 -0.861 -9.835 8.451 1.00 0.00 C ATOM 59 CE2 TYR A 6 -2.030 -7.942 7.515 1.00 0.00 C ATOM 60 CZ TYR A 6 -1.539 -8.629 8.623 1.00 0.00 C ATOM 61 OH TYR A 6 -1.705 -8.110 9.882 1.00 0.00 O ATOM 0 H TYR A 6 0.250 -7.891 3.544 1.00 0.00 H new ATOM 0 HA TYR A 6 1.194 -10.470 4.788 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.594 -9.735 3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.051 -11.264 4.605 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.157 -11.293 7.042 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.237 -7.928 5.380 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.476 -10.365 9.310 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.550 -7.005 7.648 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.198 -7.265 9.825 1.00 0.00 H new HETATM 71 N HYP A 7 1.960 -10.971 2.229 1.00 0.00 N HETATM 72 CA HYP A 7 2.286 -11.220 0.789 1.00 0.00 C HETATM 73 C HYP A 7 1.718 -12.527 0.132 1.00 0.00 C HETATM 74 O HYP A 7 2.391 -13.185 -0.669 1.00 0.00 O HETATM 75 CB HYP A 7 3.828 -11.173 0.838 1.00 0.00 C HETATM 76 CG HYP A 7 4.204 -11.743 2.206 1.00 0.00 C HETATM 77 CD HYP A 7 3.114 -11.194 3.126 1.00 0.00 C HETATM 78 OD1 HYP A 7 5.500 -11.320 2.612 1.00 0.00 O HETATM 0 HD23 HYP A 7 3.429 -10.268 3.608 1.00 0.00 H new HETATM 0 HD22 HYP A 7 2.870 -11.900 3.920 1.00 0.00 H new HETATM 0 HG HYP A 7 4.255 -12.832 2.214 1.00 0.00 H new HETATM 0 HD1 HYP A 7 5.708 -11.701 3.491 1.00 0.00 H new HETATM 0 HB3 HYP A 7 4.266 -11.762 0.032 1.00 0.00 H new HETATM 0 HB2 HYP A 7 4.195 -10.153 0.722 1.00 0.00 H new HETATM 0 HA HYP A 7 1.807 -10.494 0.133 1.00 0.00 H new ATOM 86 N ASN A 8 0.467 -12.878 0.463 1.00 0.00 N ATOM 87 CA ASN A 8 -0.194 -14.154 0.066 1.00 0.00 C ATOM 88 C ASN A 8 -1.700 -14.107 0.474 1.00 0.00 C ATOM 89 O ASN A 8 -2.562 -14.356 -0.374 1.00 0.00 O ATOM 90 CB ASN A 8 0.520 -15.449 0.584 1.00 0.00 C ATOM 91 CG ASN A 8 0.747 -15.624 2.104 1.00 0.00 C ATOM 92 OD1 ASN A 8 -0.092 -16.175 2.816 1.00 0.00 O ATOM 93 ND2 ASN A 8 1.879 -15.174 2.627 1.00 0.00 N ATOM 0 H ASN A 8 -0.136 -12.278 1.026 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.111 -14.229 -1.018 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.059 -16.305 0.237 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.494 -15.505 0.097 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.059 -15.284 3.625 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.570 -14.718 2.031 1.00 0.00 H new ATOM 100 N ALA A 9 -2.013 -13.788 1.751 1.00 0.00 N ATOM 101 CA ALA A 9 -3.406 -13.626 2.242 1.00 0.00 C ATOM 102 C ALA A 9 -4.114 -12.314 1.796 1.00 0.00 C ATOM 103 O ALA A 9 -5.259 -12.389 1.343 1.00 0.00 O ATOM 104 CB ALA A 9 -3.410 -13.772 3.775 1.00 0.00 C ATOM 0 H ALA A 9 -1.308 -13.635 2.472 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.997 -14.414 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.427 -13.655 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.034 -14.758 4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.771 -13.006 4.215 1.00 0.00 H new ATOM 110 N ALA A 10 -3.454 -11.141 1.927 1.00 0.00 N ATOM 111 CA ALA A 10 -4.002 -9.846 1.446 1.00 0.00 C ATOM 112 C ALA A 10 -3.073 -9.190 0.385 1.00 0.00 C ATOM 113 O ALA A 10 -2.550 -8.087 0.585 1.00 0.00 O ATOM 114 CB ALA A 10 -4.284 -8.936 2.662 1.00 0.00 C ATOM 0 H ALA A 10 -2.536 -11.062 2.364 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.947 -10.014 0.929 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.686 -7.983 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.007 -9.420 3.318 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.357 -8.762 3.209 1.00 0.00 H new ATOM 120 N CYS A 11 -2.933 -9.850 -0.786 1.00 0.00 N ATOM 121 CA CYS A 11 -2.268 -9.251 -1.971 1.00 0.00 C ATOM 122 C CYS A 11 -3.252 -8.291 -2.698 1.00 0.00 C ATOM 123 O CYS A 11 -4.261 -8.722 -3.268 1.00 0.00 O ATOM 124 CB CYS A 11 -1.747 -10.341 -2.925 1.00 0.00 C ATOM 125 SG CYS A 11 -0.779 -9.522 -4.208 1.00 0.00 S ATOM 0 H CYS A 11 -3.272 -10.800 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.405 -8.676 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.134 -11.063 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.577 -10.894 -3.365 1.00 0.00 H new ATOM 130 N HIS A 12 -2.958 -6.983 -2.614 1.00 0.00 N ATOM 131 CA HIS A 12 -3.882 -5.901 -3.052 1.00 0.00 C ATOM 132 C HIS A 12 -3.041 -4.741 -3.669 1.00 0.00 C ATOM 133 O HIS A 12 -2.079 -4.325 -3.013 1.00 0.00 O ATOM 134 CB HIS A 12 -4.714 -5.379 -1.841 1.00 0.00 C ATOM 135 CG HIS A 12 -5.936 -6.234 -1.497 1.00 0.00 C ATOM 136 ND1 HIS A 12 -7.096 -6.295 -2.258 1.00 0.00 N ATOM 137 CD2 HIS A 12 -6.055 -7.075 -0.375 1.00 0.00 C ATOM 138 CE1 HIS A 12 -7.821 -7.194 -1.522 1.00 0.00 C ATOM 139 NE2 HIS A 12 -7.281 -7.718 -0.377 1.00 0.00 N ATOM 0 H HIS A 12 -2.074 -6.636 -2.241 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.574 -6.290 -3.799 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.066 -5.326 -0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.045 -4.363 -2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.295 -7.201 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.810 -7.487 -1.841 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.671 -8.390 0.284 1.00 0.00 H new HETATM 148 N HYP A 13 -3.361 -4.137 -4.858 1.00 0.00 N HETATM 149 CA HYP A 13 -2.588 -2.998 -5.432 1.00 0.00 C HETATM 150 C HYP A 13 -2.384 -1.786 -4.481 1.00 0.00 C HETATM 151 O HYP A 13 -1.237 -1.510 -4.118 1.00 0.00 O HETATM 152 CB HYP A 13 -3.310 -2.667 -6.753 1.00 0.00 C HETATM 153 CG HYP A 13 -4.675 -3.358 -6.680 1.00 0.00 C HETATM 154 CD HYP A 13 -4.499 -4.529 -5.710 1.00 0.00 C HETATM 155 OD1 HYP A 13 -5.104 -3.799 -7.961 1.00 0.00 O HETATM 0 HD23 HYP A 13 -4.294 -5.458 -6.243 1.00 0.00 H new HETATM 0 HD22 HYP A 13 -5.400 -4.693 -5.118 1.00 0.00 H new HETATM 0 HG HYP A 13 -5.448 -2.673 -6.334 1.00 0.00 H new HETATM 0 HD1 HYP A 13 -5.977 -4.237 -7.881 1.00 0.00 H new HETATM 0 HB3 HYP A 13 -3.425 -1.590 -6.874 1.00 0.00 H new HETATM 0 HB2 HYP A 13 -2.738 -3.025 -7.609 1.00 0.00 H new HETATM 0 HA HYP A 13 -1.549 -3.279 -5.602 1.00 0.00 H new ATOM 163 N CYS A 14 -3.469 -1.143 -4.004 1.00 0.00 N ATOM 164 CA CYS A 14 -3.373 -0.156 -2.895 1.00 0.00 C ATOM 165 C CYS A 14 -3.531 -0.767 -1.458 1.00 0.00 C ATOM 166 O CYS A 14 -4.059 -0.108 -0.557 1.00 0.00 O ATOM 167 CB CYS A 14 -4.371 0.975 -3.222 1.00 0.00 C ATOM 168 SG CYS A 14 -4.108 2.406 -2.163 1.00 0.00 S ATOM 0 H CYS A 14 -4.414 -1.283 -4.361 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.360 0.243 -2.843 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.262 1.268 -4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.391 0.610 -3.098 1.00 0.00 H new ATOM 173 N GLY A 15 -3.033 -2.005 -1.229 1.00 0.00 N ATOM 174 CA GLY A 15 -2.890 -2.596 0.121 1.00 0.00 C ATOM 175 C GLY A 15 -1.440 -2.394 0.678 1.00 0.00 C ATOM 176 O GLY A 15 -1.273 -2.210 1.885 1.00 0.00 O ATOM 0 H GLY A 15 -2.719 -2.623 -1.977 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.610 -2.138 0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.122 -3.660 0.081 1.00 0.00 H new ATOM 180 N CYS A 16 -0.414 -2.414 -0.214 1.00 0.00 N ATOM 181 CA CYS A 16 0.992 -2.022 0.050 1.00 0.00 C ATOM 182 C CYS A 16 1.168 -0.685 0.828 1.00 0.00 C ATOM 183 O CYS A 16 0.565 0.337 0.484 1.00 0.00 O ATOM 184 CB CYS A 16 1.667 -1.910 -1.349 1.00 0.00 C ATOM 185 SG CYS A 16 2.384 -3.480 -1.845 1.00 0.00 S ATOM 0 H CYS A 16 -0.553 -2.717 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 16 1.444 -2.772 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.931 -1.593 -2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.442 -1.144 -1.322 1.00 0.00 H new ATOM 190 N LYS A 17 2.016 -0.727 1.867 1.00 0.00 N ATOM 191 CA LYS A 17 2.478 0.491 2.590 1.00 0.00 C ATOM 192 C LYS A 17 3.807 1.133 2.109 1.00 0.00 C ATOM 193 O LYS A 17 4.090 2.266 2.504 1.00 0.00 O ATOM 194 CB LYS A 17 2.680 0.127 4.066 1.00 0.00 C ATOM 195 CG LYS A 17 1.380 -0.038 4.877 1.00 0.00 C ATOM 196 CD LYS A 17 0.620 1.286 5.125 1.00 0.00 C ATOM 197 CE LYS A 17 -0.620 1.175 6.041 1.00 0.00 C ATOM 198 NZ LYS A 17 -0.283 0.916 7.455 1.00 0.00 N ATOM 0 H LYS A 17 2.405 -1.595 2.236 1.00 0.00 H new ATOM 0 HA LYS A 17 1.699 1.228 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.246 -0.803 4.122 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.289 0.900 4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.722 -0.730 4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.619 -0.493 5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.311 2.006 5.563 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.305 1.691 4.163 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.195 2.099 5.976 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.262 0.374 5.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.157 0.853 8.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.241 0.020 7.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.306 1.692 7.819 1.00 0.00 H new ATOM 212 N VAL A 18 4.612 0.425 1.299 1.00 0.00 N ATOM 213 CA VAL A 18 5.897 0.921 0.741 1.00 0.00 C ATOM 214 C VAL A 18 6.021 0.298 -0.683 1.00 0.00 C ATOM 215 O VAL A 18 6.127 -0.925 -0.834 1.00 0.00 O ATOM 216 CB VAL A 18 7.153 0.624 1.636 1.00 0.00 C ATOM 217 CG1 VAL A 18 7.262 1.581 2.844 1.00 0.00 C ATOM 218 CG2 VAL A 18 7.331 -0.837 2.125 1.00 0.00 C ATOM 0 H VAL A 18 4.391 -0.526 1.004 1.00 0.00 H new ATOM 0 HA VAL A 18 5.880 2.010 0.703 1.00 0.00 H new ATOM 0 HB VAL A 18 7.969 0.801 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.148 1.330 3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.340 2.608 2.488 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.375 1.480 3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.233 -0.910 2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.467 -1.129 2.722 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.418 -1.501 1.265 1.00 0.00 H new ATOM 228 N GLY A 19 6.000 1.150 -1.725 1.00 0.00 N ATOM 229 CA GLY A 19 6.131 0.696 -3.130 1.00 0.00 C ATOM 230 C GLY A 19 4.814 0.160 -3.728 1.00 0.00 C ATOM 231 O GLY A 19 4.582 -1.052 -3.725 1.00 0.00 O ATOM 0 H GLY A 19 5.893 2.159 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.487 1.526 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.889 -0.085 -3.182 1.00 0.00 H new ATOM 235 N ARG A 20 3.983 1.079 -4.237 1.00 0.00 N ATOM 236 CA ARG A 20 2.644 0.754 -4.789 1.00 0.00 C ATOM 237 C ARG A 20 2.444 1.270 -6.239 1.00 0.00 C ATOM 238 O ARG A 20 3.358 1.822 -6.862 1.00 0.00 O ATOM 239 CB ARG A 20 1.516 1.545 -4.114 1.00 0.00 C ATOM 240 CG ARG A 20 1.295 1.578 -2.600 1.00 0.00 C ATOM 241 CD ARG A 20 2.382 2.329 -1.807 1.00 0.00 C ATOM 242 NE ARG A 20 1.822 2.995 -0.611 1.00 0.00 N ATOM 243 CZ ARG A 20 2.465 3.926 0.120 1.00 0.00 C ATOM 244 NH1 ARG A 20 3.720 4.312 -0.103 1.00 0.00 N ATOM 245 NH2 ARG A 20 1.812 4.487 1.119 1.00 0.00 N ATOM 0 H ARG A 20 4.212 2.072 -4.282 1.00 0.00 H new ATOM 0 HA ARG A 20 2.605 -0.328 -4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.637 2.581 -4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.585 1.186 -4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.330 2.043 -2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.239 0.553 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.160 1.629 -1.503 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.854 3.072 -2.450 1.00 0.00 H new ATOM 0 HE ARG A 20 0.881 2.730 -0.319 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.253 3.896 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.148 5.024 0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.850 4.212 1.318 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.269 5.196 1.693 1.00 0.00 H new HETATM 259 N HYP A 21 1.182 1.189 -6.746 1.00 0.00 N HETATM 260 CA HYP A 21 0.752 1.845 -8.010 1.00 0.00 C HETATM 261 C HYP A 21 0.970 3.398 -8.115 1.00 0.00 C HETATM 262 O HYP A 21 1.259 4.024 -7.089 1.00 0.00 O HETATM 263 CB HYP A 21 -0.766 1.554 -7.994 1.00 0.00 C HETATM 264 CG HYP A 21 -0.965 0.241 -7.244 1.00 0.00 C HETATM 265 CD HYP A 21 0.205 0.194 -6.262 1.00 0.00 C HETATM 266 OD1 HYP A 21 -0.890 -0.852 -8.156 1.00 0.00 O HETATM 0 HD23 HYP A 21 0.646 -0.802 -6.228 1.00 0.00 H new HETATM 0 HD22 HYP A 21 -0.125 0.431 -5.250 1.00 0.00 H new HETATM 0 HG HYP A 21 -1.932 0.176 -6.746 1.00 0.00 H new HETATM 0 HD1 HYP A 21 -0.856 -1.694 -7.656 1.00 0.00 H new HETATM 0 HB3 HYP A 21 -1.308 2.363 -7.504 1.00 0.00 H new HETATM 0 HB2 HYP A 21 -1.154 1.480 -9.010 1.00 0.00 H new HETATM 0 HA HYP A 21 1.337 1.466 -8.848 1.00 0.00 H new HETATM 274 N HYP A 22 0.789 4.072 -9.288 1.00 0.00 N HETATM 275 CA HYP A 22 0.873 5.555 -9.401 1.00 0.00 C HETATM 276 C HYP A 22 -0.053 6.429 -8.506 1.00 0.00 C HETATM 277 O HYP A 22 0.398 7.449 -7.983 1.00 0.00 O HETATM 278 CB HYP A 22 0.629 5.794 -10.906 1.00 0.00 C HETATM 279 CG HYP A 22 0.989 4.487 -11.613 1.00 0.00 C HETATM 280 CD HYP A 22 0.578 3.420 -10.595 1.00 0.00 C HETATM 281 OD1 HYP A 22 2.392 4.427 -11.864 1.00 0.00 O HETATM 0 HD23 HYP A 22 1.184 2.520 -10.694 1.00 0.00 H new HETATM 0 HD22 HYP A 22 -0.462 3.121 -10.728 1.00 0.00 H new HETATM 0 HG HYP A 22 0.501 4.369 -12.581 1.00 0.00 H new HETATM 0 HD1 HYP A 22 2.608 3.584 -12.315 1.00 0.00 H new HETATM 0 HB3 HYP A 22 -0.410 6.064 -11.093 1.00 0.00 H new HETATM 0 HB2 HYP A 22 1.243 6.616 -11.273 1.00 0.00 H new HETATM 0 HA HYP A 22 1.837 5.887 -9.015 1.00 0.00 H new ATOM 289 N TYR A 23 -1.319 6.021 -8.326 1.00 0.00 N ATOM 290 CA TYR A 23 -2.287 6.689 -7.413 1.00 0.00 C ATOM 291 C TYR A 23 -2.084 6.441 -5.886 1.00 0.00 C ATOM 292 O TYR A 23 -2.391 7.330 -5.087 1.00 0.00 O ATOM 293 CB TYR A 23 -3.738 6.338 -7.877 1.00 0.00 C ATOM 294 CG TYR A 23 -4.177 4.853 -7.797 1.00 0.00 C ATOM 295 CD1 TYR A 23 -3.849 3.960 -8.825 1.00 0.00 C ATOM 296 CD2 TYR A 23 -4.832 4.368 -6.658 1.00 0.00 C ATOM 297 CE1 TYR A 23 -4.137 2.602 -8.700 1.00 0.00 C ATOM 298 CE2 TYR A 23 -5.121 3.012 -6.535 1.00 0.00 C ATOM 299 CZ TYR A 23 -4.767 2.127 -7.551 1.00 0.00 C ATOM 300 OH TYR A 23 -5.011 0.785 -7.406 1.00 0.00 O ATOM 0 H TYR A 23 -1.712 5.213 -8.809 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.097 7.759 -7.501 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.434 6.927 -7.279 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.849 6.666 -8.911 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.370 4.326 -9.721 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.115 5.050 -5.870 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.872 1.918 -9.493 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.621 2.645 -5.650 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.455 0.624 -6.548 1.00 0.00 H new ATOM 310 N CYS A 24 -1.627 5.235 -5.496 1.00 0.00 N ATOM 311 CA CYS A 24 -1.490 4.835 -4.067 1.00 0.00 C ATOM 312 C CYS A 24 -0.118 5.147 -3.401 1.00 0.00 C ATOM 313 O CYS A 24 -0.047 5.246 -2.172 1.00 0.00 O ATOM 314 CB CYS A 24 -1.842 3.340 -3.972 1.00 0.00 C ATOM 315 SG CYS A 24 -2.169 2.852 -2.272 1.00 0.00 S ATOM 0 H CYS A 24 -1.342 4.509 -6.153 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.179 5.453 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.717 3.130 -4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.021 2.745 -4.372 1.00 0.00 H new ATOM 320 N ASP A 25 0.938 5.332 -4.210 1.00 0.00 N ATOM 321 CA ASP A 25 2.255 5.847 -3.757 1.00 0.00 C ATOM 322 C ASP A 25 2.342 7.403 -3.827 1.00 0.00 C ATOM 323 O ASP A 25 2.974 7.993 -2.945 1.00 0.00 O ATOM 324 CB ASP A 25 3.386 5.147 -4.559 1.00 0.00 C ATOM 325 CG ASP A 25 4.757 5.164 -3.868 1.00 0.00 C ATOM 326 OD1 ASP A 25 5.154 4.265 -3.127 1.00 0.00 O ATOM 327 OD2 ASP A 25 5.480 6.287 -4.175 1.00 0.00 O ATOM 0 H ASP A 25 0.908 5.128 -5.209 1.00 0.00 H new ATOM 0 HA ASP A 25 2.380 5.604 -2.702 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.098 4.112 -4.742 1.00 0.00 H new ATOM 0 HB3 ASP A 25 3.477 5.630 -5.532 1.00 0.00 H new ATOM 333 N ARG A 26 1.711 8.066 -4.826 1.00 0.00 N ATOM 334 CA ARG A 26 1.557 9.545 -4.821 1.00 0.00 C ATOM 335 C ARG A 26 0.423 10.019 -3.860 1.00 0.00 C ATOM 336 O ARG A 26 0.010 9.255 -2.979 1.00 0.00 O ATOM 337 CB ARG A 26 1.204 10.027 -6.230 1.00 0.00 C ATOM 338 CG ARG A 26 2.341 9.814 -7.249 1.00 0.00 C ATOM 339 CD ARG A 26 1.973 10.307 -8.663 1.00 0.00 C ATOM 340 NE ARG A 26 3.050 10.017 -9.643 1.00 0.00 N ATOM 341 CZ ARG A 26 2.973 10.284 -10.961 1.00 0.00 C ATOM 342 NH1 ARG A 26 1.917 10.849 -11.547 1.00 0.00 N ATOM 343 NH2 ARG A 26 4.006 9.969 -11.719 1.00 0.00 N ATOM 0 H ARG A 26 1.303 7.607 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 26 2.504 9.962 -4.479 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.314 9.501 -6.574 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.953 11.087 -6.192 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.233 10.338 -6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.591 8.754 -7.292 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.048 9.829 -8.986 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.784 11.380 -8.637 1.00 0.00 H new ATOM 0 HE ARG A 26 3.906 9.586 -9.295 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.102 11.106 -10.990 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.924 11.024 -12.552 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.831 9.537 -11.303 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.980 10.158 -12.721 1.00 0.00 H new HETATM 357 N HYP A 27 -0.120 11.260 -4.006 1.00 0.00 N HETATM 358 CA HYP A 27 -1.286 11.741 -3.213 1.00 0.00 C HETATM 359 C HYP A 27 -2.600 10.910 -3.384 1.00 0.00 C HETATM 360 O HYP A 27 -3.376 11.122 -4.324 1.00 0.00 O HETATM 361 CB HYP A 27 -1.427 13.208 -3.679 1.00 0.00 C HETATM 362 CG HYP A 27 -0.038 13.637 -4.158 1.00 0.00 C HETATM 363 CD HYP A 27 0.577 12.350 -4.719 1.00 0.00 C HETATM 364 OD1 HYP A 27 0.731 14.114 -3.057 1.00 0.00 O HETATM 0 HD23 HYP A 27 1.652 12.315 -4.542 1.00 0.00 H new HETATM 0 HD22 HYP A 27 0.429 12.277 -5.796 1.00 0.00 H new HETATM 0 HG HYP A 27 -0.072 14.440 -4.894 1.00 0.00 H new HETATM 0 HD1 HYP A 27 1.619 14.385 -3.371 1.00 0.00 H new HETATM 0 HB3 HYP A 27 -2.159 13.293 -4.482 1.00 0.00 H new HETATM 0 HB2 HYP A 27 -1.772 13.844 -2.864 1.00 0.00 H new HETATM 0 HA HYP A 27 -1.117 11.633 -2.142 1.00 0.00 H new ATOM 372 N SER A 28 -2.819 9.945 -2.468 1.00 0.00 N ATOM 373 CA SER A 28 -3.940 8.975 -2.563 1.00 0.00 C ATOM 374 C SER A 28 -5.291 9.549 -2.038 1.00 0.00 C ATOM 375 O SER A 28 -6.218 9.709 -2.840 1.00 0.00 O ATOM 376 CB SER A 28 -3.506 7.653 -1.883 1.00 0.00 C ATOM 377 OG SER A 28 -4.424 6.609 -2.185 1.00 0.00 O ATOM 0 H SER A 28 -2.231 9.813 -1.645 1.00 0.00 H new ATOM 0 HA SER A 28 -4.150 8.766 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.507 7.375 -2.220 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.450 7.794 -0.804 1.00 0.00 H new ATOM 0 HG SER A 28 -4.133 5.781 -1.749 1.00 0.00 H new ATOM 383 N GLY A 29 -5.407 9.853 -0.730 1.00 0.00 N ATOM 384 CA GLY A 29 -6.651 10.405 -0.155 1.00 0.00 C ATOM 385 C GLY A 29 -6.494 10.662 1.351 1.00 0.00 C ATOM 386 O GLY A 29 -5.957 11.703 1.744 1.00 0.00 O ATOM 0 H GLY A 29 -4.656 9.726 -0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.909 11.335 -0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.474 9.711 -0.325 1.00 0.00 H new ATOM 390 N GLY A 30 -6.969 9.717 2.177 1.00 0.00 N ATOM 391 CA GLY A 30 -6.883 9.842 3.646 1.00 0.00 C ATOM 392 C GLY A 30 -7.482 8.608 4.338 1.00 0.00 C ATOM 393 O GLY A 30 -6.833 7.570 4.469 1.00 0.00 O ATOM 0 H GLY A 30 -7.416 8.858 1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.841 9.961 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.412 10.738 3.970 1.00 0.00 H new HETATM 397 N NH2 A 31 -8.720 8.690 4.804 1.00 0.00 N TER 400 NH2 A 31