USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 193 hydrogens (0 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 Set 1.1: A 20 TYR OH : rot 37:sc= 0.471 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0.0258 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -121:sc= -0.0636 (180deg=-0.515) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0334 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 33:sc= 0.676 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0067 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 3 -1.949 7.103 4.457 1.00 0.00 N ATOM 21 CA GLY A 3 -2.306 5.706 4.843 1.00 0.00 C ATOM 22 C GLY A 3 -1.030 4.914 5.142 1.00 0.00 C ATOM 23 O GLY A 3 0.060 5.316 4.783 1.00 0.00 O ATOM 0 HA2 GLY A 3 -2.955 5.714 5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.863 5.227 4.038 1.00 0.00 H new ATOM 27 N GLY A 4 -1.158 3.789 5.799 1.00 0.00 N ATOM 28 CA GLY A 4 0.047 2.970 6.121 1.00 0.00 C ATOM 29 C GLY A 4 -0.371 1.705 6.873 1.00 0.00 C ATOM 30 O GLY A 4 -1.247 1.738 7.717 1.00 0.00 O ATOM 0 H GLY A 4 -2.044 3.404 6.125 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.571 2.702 5.204 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.742 3.551 6.727 1.00 0.00 H new ATOM 34 N LEU A 5 0.260 0.593 6.572 1.00 0.00 N ATOM 35 CA LEU A 5 -0.072 -0.700 7.256 1.00 0.00 C ATOM 36 C LEU A 5 -1.532 -1.100 7.001 1.00 0.00 C ATOM 37 O LEU A 5 -2.434 -0.679 7.703 1.00 0.00 O ATOM 38 CB LEU A 5 0.172 -0.450 8.753 1.00 0.00 C ATOM 39 CG LEU A 5 1.294 -1.362 9.256 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.896 -2.828 9.061 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.582 -1.072 8.477 1.00 0.00 C ATOM 0 H LEU A 5 1.000 0.526 5.873 1.00 0.00 H new ATOM 0 HA LEU A 5 0.540 -1.519 6.879 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.438 0.594 8.918 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.742 -0.638 9.316 1.00 0.00 H new ATOM 0 HG LEU A 5 1.462 -1.173 10.316 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.697 -3.473 9.420 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.016 -3.035 9.621 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.723 -3.020 8.002 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.379 -1.722 8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.415 -1.256 7.416 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.869 -0.031 8.624 1.00 0.00 H new ATOM 53 N MET A 6 -1.763 -1.910 5.993 1.00 0.00 N ATOM 54 CA MET A 6 -3.155 -2.354 5.662 1.00 0.00 C ATOM 55 C MET A 6 -4.054 -1.134 5.437 1.00 0.00 C ATOM 56 O MET A 6 -5.184 -1.086 5.888 1.00 0.00 O ATOM 57 CB MET A 6 -3.626 -3.177 6.868 1.00 0.00 C ATOM 58 CG MET A 6 -2.821 -4.477 6.953 1.00 0.00 C ATOM 59 SD MET A 6 -2.280 -4.743 8.660 1.00 0.00 S ATOM 60 CE MET A 6 -3.712 -5.705 9.207 1.00 0.00 C ATOM 0 H MET A 6 -1.039 -2.285 5.380 1.00 0.00 H new ATOM 0 HA MET A 6 -3.193 -2.946 4.747 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.502 -2.600 7.785 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.689 -3.402 6.774 1.00 0.00 H new ATOM 0 HG2 MET A 6 -3.430 -5.317 6.618 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.957 -4.426 6.290 1.00 0.00 H new ATOM 0 HE1 MET A 6 -3.587 -5.981 10.254 1.00 0.00 H new ATOM 0 HE2 MET A 6 -4.616 -5.107 9.095 1.00 0.00 H new ATOM 0 HE3 MET A 6 -3.797 -6.607 8.602 1.00 0.00 H new ATOM 70 N ALA A 7 -3.552 -0.148 4.738 1.00 0.00 N ATOM 71 CA ALA A 7 -4.366 1.079 4.473 1.00 0.00 C ATOM 72 C ALA A 7 -5.231 0.876 3.225 1.00 0.00 C ATOM 73 O ALA A 7 -4.723 0.714 2.132 1.00 0.00 O ATOM 74 CB ALA A 7 -3.350 2.201 4.251 1.00 0.00 C ATOM 0 H ALA A 7 -2.613 -0.139 4.339 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.043 1.309 5.296 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.876 3.134 4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.734 2.316 5.143 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.714 1.953 3.401 1.00 0.00 H new ATOM 80 N GLY A 8 -6.533 0.877 3.380 1.00 0.00 N ATOM 81 CA GLY A 8 -7.434 0.680 2.204 1.00 0.00 C ATOM 82 C GLY A 8 -7.160 1.757 1.149 1.00 0.00 C ATOM 83 O GLY A 8 -7.465 2.917 1.344 1.00 0.00 O ATOM 0 H GLY A 8 -7.010 1.006 4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.275 -0.310 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.476 0.727 2.521 1.00 0.00 H new ATOM 87 N CYS A 9 -6.587 1.374 0.034 1.00 0.00 N ATOM 88 CA CYS A 9 -6.290 2.371 -1.045 1.00 0.00 C ATOM 89 C CYS A 9 -7.141 2.088 -2.291 1.00 0.00 C ATOM 90 O CYS A 9 -7.583 3.001 -2.964 1.00 0.00 O ATOM 91 CB CYS A 9 -4.793 2.219 -1.350 1.00 0.00 C ATOM 92 SG CYS A 9 -4.377 0.475 -1.611 1.00 0.00 S ATOM 0 H CYS A 9 -6.312 0.415 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.529 3.388 -0.734 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.535 2.798 -2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.204 2.621 -0.525 1.00 0.00 H new ATOM 97 N ASP A 10 -7.379 0.831 -2.592 1.00 0.00 N ATOM 98 CA ASP A 10 -8.208 0.462 -3.785 1.00 0.00 C ATOM 99 C ASP A 10 -7.670 1.133 -5.057 1.00 0.00 C ATOM 100 O ASP A 10 -8.363 1.886 -5.718 1.00 0.00 O ATOM 101 CB ASP A 10 -9.621 0.960 -3.455 1.00 0.00 C ATOM 102 CG ASP A 10 -10.641 -0.072 -3.933 1.00 0.00 C ATOM 103 OD1 ASP A 10 -11.006 -0.023 -5.095 1.00 0.00 O ATOM 104 OD2 ASP A 10 -11.038 -0.898 -3.129 1.00 0.00 O ATOM 0 H ASP A 10 -7.030 0.037 -2.055 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.189 -0.610 -3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.722 1.119 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.803 1.920 -3.938 1.00 0.00 H new ATOM 109 N GLY A 11 -6.438 0.863 -5.405 1.00 0.00 N ATOM 110 CA GLY A 11 -5.849 1.477 -6.630 1.00 0.00 C ATOM 111 C GLY A 11 -4.350 1.180 -6.672 1.00 0.00 C ATOM 112 O GLY A 11 -3.606 1.595 -5.807 1.00 0.00 O ATOM 0 H GLY A 11 -5.814 0.242 -4.891 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.336 1.079 -7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.018 2.554 -6.629 1.00 0.00 H new ATOM 116 N LYS A 12 -3.902 0.466 -7.676 1.00 0.00 N ATOM 117 CA LYS A 12 -2.442 0.138 -7.782 1.00 0.00 C ATOM 118 C LYS A 12 -1.594 1.420 -7.833 1.00 0.00 C ATOM 119 O LYS A 12 -0.415 1.403 -7.531 1.00 0.00 O ATOM 120 CB LYS A 12 -2.301 -0.658 -9.086 1.00 0.00 C ATOM 121 CG LYS A 12 -2.535 0.262 -10.292 1.00 0.00 C ATOM 122 CD LYS A 12 -3.275 -0.506 -11.391 1.00 0.00 C ATOM 123 CE LYS A 12 -4.790 -0.322 -11.226 1.00 0.00 C ATOM 124 NZ LYS A 12 -5.070 1.072 -11.683 1.00 0.00 N ATOM 0 H LYS A 12 -4.483 0.095 -8.428 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.092 -0.428 -6.919 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.307 -1.102 -9.145 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.018 -1.479 -9.100 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.116 1.133 -9.990 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.582 0.630 -10.671 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.961 -0.148 -12.372 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.021 -1.565 -11.341 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.342 -1.049 -11.822 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.093 -0.464 -10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.506 1.610 -10.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.180 1.530 -11.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.719 1.047 -12.495 1.00 0.00 H new ATOM 138 N SER A 13 -2.188 2.528 -8.211 1.00 0.00 N ATOM 139 CA SER A 13 -1.423 3.812 -8.280 1.00 0.00 C ATOM 140 C SER A 13 -1.676 4.667 -7.026 1.00 0.00 C ATOM 141 O SER A 13 -0.979 5.637 -6.786 1.00 0.00 O ATOM 142 CB SER A 13 -1.950 4.515 -9.539 1.00 0.00 C ATOM 143 OG SER A 13 -1.836 5.925 -9.391 1.00 0.00 O ATOM 0 H SER A 13 -3.171 2.597 -8.475 1.00 0.00 H new ATOM 0 HA SER A 13 -0.346 3.648 -8.323 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.387 4.186 -10.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.991 4.242 -9.710 1.00 0.00 H new ATOM 0 HG SER A 13 -2.173 6.367 -10.198 1.00 0.00 H new ATOM 149 N THR A 14 -2.661 4.319 -6.229 1.00 0.00 N ATOM 150 CA THR A 14 -2.956 5.115 -4.995 1.00 0.00 C ATOM 151 C THR A 14 -1.714 5.196 -4.098 1.00 0.00 C ATOM 152 O THR A 14 -1.057 4.204 -3.840 1.00 0.00 O ATOM 153 CB THR A 14 -4.085 4.356 -4.285 1.00 0.00 C ATOM 154 OG1 THR A 14 -5.254 4.385 -5.091 1.00 0.00 O ATOM 155 CG2 THR A 14 -4.379 5.013 -2.935 1.00 0.00 C ATOM 0 H THR A 14 -3.273 3.517 -6.381 1.00 0.00 H new ATOM 0 HA THR A 14 -3.241 6.140 -5.230 1.00 0.00 H new ATOM 0 HB THR A 14 -3.779 3.322 -4.123 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.975 3.899 -4.639 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.181 4.471 -2.434 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.482 4.989 -2.316 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.683 6.048 -3.093 1.00 0.00 H new ATOM 163 N PHE A 15 -1.393 6.373 -3.624 1.00 0.00 N ATOM 164 CA PHE A 15 -0.197 6.530 -2.741 1.00 0.00 C ATOM 165 C PHE A 15 -0.609 6.450 -1.266 1.00 0.00 C ATOM 166 O PHE A 15 -1.777 6.356 -0.940 1.00 0.00 O ATOM 167 CB PHE A 15 0.365 7.916 -3.070 1.00 0.00 C ATOM 168 CG PHE A 15 1.462 7.786 -4.102 1.00 0.00 C ATOM 169 CD1 PHE A 15 2.748 7.390 -3.713 1.00 0.00 C ATOM 170 CD2 PHE A 15 1.193 8.063 -5.446 1.00 0.00 C ATOM 171 CE1 PHE A 15 3.763 7.270 -4.669 1.00 0.00 C ATOM 172 CE2 PHE A 15 2.208 7.944 -6.403 1.00 0.00 C ATOM 173 CZ PHE A 15 3.492 7.547 -6.015 1.00 0.00 C ATOM 0 H PHE A 15 -1.908 7.233 -3.810 1.00 0.00 H new ATOM 0 HA PHE A 15 0.540 5.744 -2.905 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.428 8.561 -3.447 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.755 8.385 -2.167 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.956 7.177 -2.675 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.202 8.369 -5.746 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.754 6.964 -4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.000 8.159 -7.441 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.275 7.454 -6.753 1.00 0.00 H new ATOM 183 N CYS A 16 0.351 6.479 -0.374 1.00 0.00 N ATOM 184 CA CYS A 16 0.032 6.396 1.083 1.00 0.00 C ATOM 185 C CYS A 16 0.639 7.600 1.828 1.00 0.00 C ATOM 186 O CYS A 16 0.737 8.683 1.281 1.00 0.00 O ATOM 187 CB CYS A 16 0.660 5.075 1.537 1.00 0.00 C ATOM 188 SG CYS A 16 -0.013 3.722 0.536 1.00 0.00 S ATOM 0 H CYS A 16 1.344 6.557 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.038 6.423 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.744 5.118 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.450 4.902 2.592 1.00 0.00 H new ATOM 193 N CYS A 17 1.033 7.429 3.071 1.00 0.00 N ATOM 194 CA CYS A 17 1.617 8.576 3.835 1.00 0.00 C ATOM 195 C CYS A 17 3.134 8.655 3.623 1.00 0.00 C ATOM 196 O CYS A 17 3.624 9.547 2.957 1.00 0.00 O ATOM 197 CB CYS A 17 1.284 8.296 5.306 1.00 0.00 C ATOM 198 SG CYS A 17 1.167 9.865 6.202 1.00 0.00 S ATOM 0 H CYS A 17 0.975 6.550 3.585 1.00 0.00 H new ATOM 0 HA CYS A 17 1.210 9.532 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.343 7.750 5.380 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.054 7.666 5.752 1.00 0.00 H new ATOM 0 HG CYS A 17 0.883 9.632 7.449 1.00 0.00 H new ATOM 203 N SER A 18 3.877 7.737 4.185 1.00 0.00 N ATOM 204 CA SER A 18 5.364 7.760 4.023 1.00 0.00 C ATOM 205 C SER A 18 5.958 6.386 4.357 1.00 0.00 C ATOM 206 O SER A 18 5.815 5.886 5.457 1.00 0.00 O ATOM 207 CB SER A 18 5.858 8.818 5.014 1.00 0.00 C ATOM 208 OG SER A 18 5.482 8.450 6.337 1.00 0.00 O ATOM 0 H SER A 18 3.518 6.969 4.752 1.00 0.00 H new ATOM 0 HA SER A 18 5.663 7.992 3.001 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.942 8.915 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.435 9.791 4.763 1.00 0.00 H new ATOM 0 HG SER A 18 5.485 7.473 6.418 1.00 0.00 H new ATOM 214 N GLY A 19 6.620 5.773 3.408 1.00 0.00 N ATOM 215 CA GLY A 19 7.225 4.429 3.657 1.00 0.00 C ATOM 216 C GLY A 19 6.162 3.337 3.483 1.00 0.00 C ATOM 217 O GLY A 19 6.266 2.270 4.056 1.00 0.00 O ATOM 0 H GLY A 19 6.768 6.146 2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.050 4.259 2.966 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.639 4.388 4.664 1.00 0.00 H new ATOM 221 N TYR A 20 5.146 3.594 2.691 1.00 0.00 N ATOM 222 CA TYR A 20 4.078 2.570 2.467 1.00 0.00 C ATOM 223 C TYR A 20 3.671 2.568 0.988 1.00 0.00 C ATOM 224 O TYR A 20 3.776 3.572 0.307 1.00 0.00 O ATOM 225 CB TYR A 20 2.893 2.998 3.342 1.00 0.00 C ATOM 226 CG TYR A 20 3.276 2.948 4.804 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.494 1.716 5.433 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.404 4.137 5.532 1.00 0.00 C ATOM 229 CE1 TYR A 20 3.841 1.674 6.789 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.752 4.095 6.888 1.00 0.00 C ATOM 231 CZ TYR A 20 3.971 2.863 7.516 1.00 0.00 C ATOM 232 OH TYR A 20 4.311 2.821 8.853 1.00 0.00 O ATOM 0 H TYR A 20 5.012 4.472 2.190 1.00 0.00 H new ATOM 0 HA TYR A 20 4.416 1.566 2.722 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.581 4.008 3.075 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.042 2.342 3.159 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.395 0.798 4.872 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.234 5.087 5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.008 0.724 7.274 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.851 5.013 7.449 1.00 0.00 H new ATOM 0 HH TYR A 20 4.950 2.093 9.005 1.00 0.00 H new ATOM 242 N ASN A 21 3.209 1.450 0.486 1.00 0.00 N ATOM 243 CA ASN A 21 2.800 1.385 -0.950 1.00 0.00 C ATOM 244 C ASN A 21 1.514 0.567 -1.109 1.00 0.00 C ATOM 245 O ASN A 21 1.405 -0.535 -0.603 1.00 0.00 O ATOM 246 CB ASN A 21 3.967 0.693 -1.659 1.00 0.00 C ATOM 247 CG ASN A 21 4.558 1.631 -2.714 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.660 2.118 -2.559 1.00 0.00 O ATOM 249 ND2 ASN A 21 3.868 1.907 -3.787 1.00 0.00 N ATOM 0 H ASN A 21 3.098 0.581 1.008 1.00 0.00 H new ATOM 0 HA ASN A 21 2.594 2.373 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.733 0.416 -0.934 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.625 -0.229 -2.129 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.254 2.531 -4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.943 1.498 -3.917 1.00 0.00 H new ATOM 256 N CYS A 22 0.541 1.099 -1.811 1.00 0.00 N ATOM 257 CA CYS A 22 -0.742 0.353 -2.011 1.00 0.00 C ATOM 258 C CYS A 22 -0.513 -0.868 -2.910 1.00 0.00 C ATOM 259 O CYS A 22 0.345 -0.863 -3.775 1.00 0.00 O ATOM 260 CB CYS A 22 -1.685 1.351 -2.691 1.00 0.00 C ATOM 261 SG CYS A 22 -3.183 0.493 -3.239 1.00 0.00 S ATOM 0 H CYS A 22 0.580 2.017 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.151 -0.017 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.945 2.152 -1.998 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.187 1.815 -3.542 1.00 0.00 H new ATOM 266 N SER A 23 -1.277 -1.914 -2.709 1.00 0.00 N ATOM 267 CA SER A 23 -1.116 -3.143 -3.543 1.00 0.00 C ATOM 268 C SER A 23 -2.427 -3.457 -4.279 1.00 0.00 C ATOM 269 O SER A 23 -3.496 -3.302 -3.722 1.00 0.00 O ATOM 270 CB SER A 23 -0.776 -4.253 -2.548 1.00 0.00 C ATOM 271 OG SER A 23 0.452 -4.861 -2.929 1.00 0.00 O ATOM 0 H SER A 23 -2.008 -1.968 -2.000 1.00 0.00 H new ATOM 0 HA SER A 23 -0.345 -3.030 -4.305 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.696 -3.843 -1.541 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.573 -4.996 -2.527 1.00 0.00 H new ATOM 0 HG SER A 23 0.676 -5.573 -2.293 1.00 0.00 H new ATOM 277 N PRO A 24 -2.304 -3.885 -5.516 1.00 0.00 N ATOM 278 CA PRO A 24 -3.502 -4.215 -6.332 1.00 0.00 C ATOM 279 C PRO A 24 -4.101 -5.567 -5.917 1.00 0.00 C ATOM 280 O PRO A 24 -5.306 -5.722 -5.841 1.00 0.00 O ATOM 281 CB PRO A 24 -2.959 -4.280 -7.756 1.00 0.00 C ATOM 282 CG PRO A 24 -1.505 -4.604 -7.610 1.00 0.00 C ATOM 283 CD PRO A 24 -1.055 -4.093 -6.264 1.00 0.00 C ATOM 0 HA PRO A 24 -4.304 -3.487 -6.213 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.475 -5.042 -8.339 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -3.101 -3.332 -8.275 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.343 -5.679 -7.685 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.927 -4.139 -8.409 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.406 -4.811 -5.763 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.490 -3.166 -6.360 1.00 0.00 H new ATOM 291 N THR A 25 -3.270 -6.544 -5.656 1.00 0.00 N ATOM 292 CA THR A 25 -3.784 -7.892 -5.254 1.00 0.00 C ATOM 293 C THR A 25 -4.340 -7.860 -3.825 1.00 0.00 C ATOM 294 O THR A 25 -5.266 -8.576 -3.500 1.00 0.00 O ATOM 295 CB THR A 25 -2.568 -8.823 -5.339 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.146 -8.923 -6.693 1.00 0.00 O ATOM 297 CG2 THR A 25 -2.938 -10.214 -4.818 1.00 0.00 C ATOM 0 H THR A 25 -2.254 -6.467 -5.704 1.00 0.00 H new ATOM 0 HA THR A 25 -4.600 -8.223 -5.896 1.00 0.00 H new ATOM 0 HB THR A 25 -1.761 -8.416 -4.730 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.368 -9.516 -6.750 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.069 -10.869 -4.882 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.261 -10.140 -3.780 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.747 -10.625 -5.421 1.00 0.00 H new ATOM 305 N TRP A 26 -3.782 -7.038 -2.973 1.00 0.00 N ATOM 306 CA TRP A 26 -4.278 -6.962 -1.562 1.00 0.00 C ATOM 307 C TRP A 26 -5.265 -5.794 -1.401 1.00 0.00 C ATOM 308 O TRP A 26 -6.057 -5.772 -0.478 1.00 0.00 O ATOM 309 CB TRP A 26 -3.030 -6.739 -0.700 1.00 0.00 C ATOM 310 CG TRP A 26 -1.991 -7.771 -1.022 1.00 0.00 C ATOM 311 CD1 TRP A 26 -1.023 -7.632 -1.958 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.799 -9.092 -0.433 1.00 0.00 C ATOM 313 NE1 TRP A 26 -0.252 -8.778 -1.981 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.688 -9.706 -1.059 1.00 0.00 C ATOM 315 CE3 TRP A 26 -2.472 -9.809 0.573 1.00 0.00 C ATOM 316 CZ2 TRP A 26 -0.260 -10.985 -0.700 1.00 0.00 C ATOM 317 CZ3 TRP A 26 -2.044 -11.096 0.937 1.00 0.00 C ATOM 318 CH2 TRP A 26 -0.940 -11.682 0.303 1.00 0.00 C ATOM 0 H TRP A 26 -3.004 -6.415 -3.192 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.811 -7.867 -1.270 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.630 -5.741 -0.877 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.293 -6.794 0.356 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.877 -6.765 -2.585 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.543 -8.920 -2.604 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -3.324 -9.367 1.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.590 -11.433 -1.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.569 -11.637 1.710 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.615 -12.671 0.589 1.00 0.00 H new ATOM 329 N LYS A 27 -5.223 -4.831 -2.300 1.00 0.00 N ATOM 330 CA LYS A 27 -6.155 -3.652 -2.239 1.00 0.00 C ATOM 331 C LYS A 27 -5.827 -2.709 -1.065 1.00 0.00 C ATOM 332 O LYS A 27 -6.572 -1.784 -0.793 1.00 0.00 O ATOM 333 CB LYS A 27 -7.564 -4.241 -2.086 1.00 0.00 C ATOM 334 CG LYS A 27 -8.508 -3.578 -3.093 1.00 0.00 C ATOM 335 CD LYS A 27 -8.270 -4.167 -4.486 1.00 0.00 C ATOM 336 CE LYS A 27 -8.590 -3.111 -5.547 1.00 0.00 C ATOM 337 NZ LYS A 27 -8.151 -3.712 -6.839 1.00 0.00 N ATOM 0 H LYS A 27 -4.572 -4.813 -3.085 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.061 -3.043 -3.138 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.539 -5.318 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.928 -4.081 -1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.544 -3.735 -2.793 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.340 -2.501 -3.109 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.234 -4.493 -4.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.896 -5.047 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.655 -2.878 -5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.062 -2.179 -5.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.339 -3.045 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.132 -3.917 -6.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.675 -4.594 -7.007 1.00 0.00 H new ATOM 351 N TRP A 28 -4.722 -2.906 -0.379 1.00 0.00 N ATOM 352 CA TRP A 28 -4.380 -1.985 0.749 1.00 0.00 C ATOM 353 C TRP A 28 -2.891 -1.614 0.716 1.00 0.00 C ATOM 354 O TRP A 28 -2.114 -2.184 -0.029 1.00 0.00 O ATOM 355 CB TRP A 28 -4.758 -2.724 2.046 1.00 0.00 C ATOM 356 CG TRP A 28 -3.942 -3.970 2.237 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.590 -4.025 2.320 1.00 0.00 C ATOM 358 CD2 TRP A 28 -4.414 -5.338 2.397 1.00 0.00 C ATOM 359 NE1 TRP A 28 -2.208 -5.340 2.514 1.00 0.00 N ATOM 360 CE2 TRP A 28 -3.295 -6.186 2.568 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.692 -5.919 2.406 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -3.440 -7.562 2.744 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.843 -7.303 2.582 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.719 -8.123 2.751 1.00 0.00 C ATOM 0 H TRP A 28 -4.052 -3.656 -0.551 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.926 -1.045 0.676 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.612 -2.060 2.898 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.816 -2.983 2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.921 -3.180 2.247 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.240 -5.647 2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.565 -5.296 2.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.570 -8.189 2.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.831 -7.739 2.587 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.842 -9.187 2.886 1.00 0.00 H new ATOM 375 N CYS A 29 -2.498 -0.646 1.506 1.00 0.00 N ATOM 376 CA CYS A 29 -1.069 -0.208 1.520 1.00 0.00 C ATOM 377 C CYS A 29 -0.260 -1.015 2.538 1.00 0.00 C ATOM 378 O CYS A 29 -0.754 -1.388 3.585 1.00 0.00 O ATOM 379 CB CYS A 29 -1.115 1.269 1.921 1.00 0.00 C ATOM 380 SG CYS A 29 0.475 2.048 1.553 1.00 0.00 S ATOM 0 H CYS A 29 -3.109 -0.138 2.145 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.587 -0.360 0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.914 1.778 1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.339 1.361 2.984 1.00 0.00 H new ATOM 385 N VAL A 30 0.986 -1.275 2.228 1.00 0.00 N ATOM 386 CA VAL A 30 1.868 -2.052 3.157 1.00 0.00 C ATOM 387 C VAL A 30 3.214 -1.334 3.304 1.00 0.00 C ATOM 388 O VAL A 30 3.430 -0.290 2.721 1.00 0.00 O ATOM 389 CB VAL A 30 2.062 -3.429 2.500 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.723 -4.162 2.426 1.00 0.00 C ATOM 391 CG2 VAL A 30 2.623 -3.260 1.083 1.00 0.00 C ATOM 0 H VAL A 30 1.436 -0.979 1.362 1.00 0.00 H new ATOM 0 HA VAL A 30 1.433 -2.148 4.152 1.00 0.00 H new ATOM 0 HB VAL A 30 2.763 -4.008 3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.867 -5.137 1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.326 -4.296 3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.020 -3.577 1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.757 -4.240 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.928 -2.672 0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.584 -2.747 1.131 1.00 0.00 H new ATOM 401 N TYR A 31 4.121 -1.883 4.072 1.00 0.00 N ATOM 402 CA TYR A 31 5.452 -1.222 4.249 1.00 0.00 C ATOM 403 C TYR A 31 6.232 -1.230 2.928 1.00 0.00 C ATOM 404 O TYR A 31 6.346 -2.247 2.269 1.00 0.00 O ATOM 405 CB TYR A 31 6.187 -2.050 5.310 1.00 0.00 C ATOM 406 CG TYR A 31 6.277 -1.259 6.596 1.00 0.00 C ATOM 407 CD1 TYR A 31 6.874 0.009 6.602 1.00 0.00 C ATOM 408 CD2 TYR A 31 5.762 -1.794 7.783 1.00 0.00 C ATOM 409 CE1 TYR A 31 6.955 0.740 7.793 1.00 0.00 C ATOM 410 CE2 TYR A 31 5.844 -1.063 8.974 1.00 0.00 C ATOM 411 CZ TYR A 31 6.440 0.204 8.979 1.00 0.00 C ATOM 412 OH TYR A 31 6.519 0.924 10.154 1.00 0.00 O ATOM 0 H TYR A 31 3.999 -2.757 4.583 1.00 0.00 H new ATOM 0 HA TYR A 31 5.348 -0.180 4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 31 5.660 -2.988 5.484 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.186 -2.307 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.272 0.422 5.687 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.301 -2.771 7.780 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.415 1.717 7.797 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.447 -1.476 9.889 1.00 0.00 H new ATOM 0 HH TYR A 31 6.113 0.408 10.882 1.00 0.00 H new ATOM 422 N ALA A 32 6.765 -0.099 2.541 1.00 0.00 N ATOM 423 CA ALA A 32 7.540 -0.025 1.264 1.00 0.00 C ATOM 424 C ALA A 32 8.851 -0.815 1.380 1.00 0.00 C ATOM 425 O ALA A 32 9.424 -0.931 2.449 1.00 0.00 O ATOM 426 CB ALA A 32 7.830 1.464 1.057 1.00 0.00 C ATOM 0 H ALA A 32 6.697 0.779 3.055 1.00 0.00 H new ATOM 0 HA ALA A 32 6.987 -0.455 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.398 1.600 0.137 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.890 2.012 0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.409 1.842 1.899 1.00 0.00 H new