USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.0571 (180deg=-0.189) USER MOD Single : A 4 SER OG : rot 37:sc= 0.0787 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 83:sc= 1.17 USER MOD Single : A 13 LYS NZ :NH3+ -171:sc= -0.0101 (180deg=-0.171) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= -1.54! (180deg=-2.17!) USER MOD Single : A 24 TYR OH : rot -87:sc= -0.155 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0423 K(o=-0.042,f=-1.8) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.986 0.817 -5.827 1.00 0.00 N ATOM 2 CA CYS A 1 1.023 -0.632 -5.909 1.00 0.00 C ATOM 3 C CYS A 1 -0.315 -1.151 -6.409 1.00 0.00 C ATOM 4 O CYS A 1 -1.369 -0.698 -5.962 1.00 0.00 O ATOM 5 CB CYS A 1 1.338 -1.253 -4.547 1.00 0.00 C ATOM 6 SG CYS A 1 2.925 -0.733 -3.829 1.00 0.00 S ATOM 0 H3 CYS A 1 1.178 1.114 -4.849 1.00 0.00 H new ATOM 0 HA CYS A 1 1.812 -0.915 -6.606 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.538 -0.997 -3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.338 -2.338 -4.648 1.00 0.00 H new ATOM 11 N GLY A 2 -0.259 -2.103 -7.329 1.00 0.00 N ATOM 12 CA GLY A 2 -1.463 -2.691 -7.898 1.00 0.00 C ATOM 13 C GLY A 2 -2.219 -3.565 -6.913 1.00 0.00 C ATOM 14 O GLY A 2 -2.357 -4.770 -7.123 1.00 0.00 O ATOM 0 H GLY A 2 0.611 -2.486 -7.699 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.120 -1.894 -8.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.193 -3.286 -8.770 1.00 0.00 H new ATOM 18 N GLU A 3 -2.702 -2.955 -5.843 1.00 0.00 N ATOM 19 CA GLU A 3 -3.443 -3.660 -4.811 1.00 0.00 C ATOM 20 C GLU A 3 -4.496 -2.767 -4.184 1.00 0.00 C ATOM 21 O GLU A 3 -4.648 -1.601 -4.545 1.00 0.00 O ATOM 22 CB GLU A 3 -2.515 -4.138 -3.698 1.00 0.00 C ATOM 23 CG GLU A 3 -1.955 -5.529 -3.892 1.00 0.00 C ATOM 24 CD GLU A 3 -1.368 -6.061 -2.607 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.085 -6.071 -1.586 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.189 -6.450 -2.605 1.00 0.00 O ATOM 0 H GLU A 3 -2.591 -1.957 -5.666 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.918 -4.513 -5.296 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.685 -3.437 -3.610 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.059 -4.109 -2.754 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.743 -6.197 -4.240 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.188 -5.511 -4.666 1.00 0.00 H new ATOM 33 N SER A 4 -5.192 -3.326 -3.213 1.00 0.00 N ATOM 34 CA SER A 4 -6.208 -2.606 -2.484 1.00 0.00 C ATOM 35 C SER A 4 -6.318 -3.182 -1.080 1.00 0.00 C ATOM 36 O SER A 4 -6.512 -4.385 -0.909 1.00 0.00 O ATOM 37 CB SER A 4 -7.549 -2.679 -3.219 1.00 0.00 C ATOM 38 OG SER A 4 -7.910 -4.017 -3.506 1.00 0.00 O ATOM 0 H SER A 4 -5.066 -4.292 -2.910 1.00 0.00 H new ATOM 0 HA SER A 4 -5.931 -1.554 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.325 -2.214 -2.610 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.488 -2.110 -4.147 1.00 0.00 H new ATOM 0 HG SER A 4 -7.636 -4.596 -2.764 1.00 0.00 H new ATOM 44 N CYS A 5 -6.169 -2.326 -0.085 1.00 0.00 N ATOM 45 CA CYS A 5 -6.232 -2.736 1.312 1.00 0.00 C ATOM 46 C CYS A 5 -7.662 -3.045 1.745 1.00 0.00 C ATOM 47 O CYS A 5 -8.193 -2.430 2.668 1.00 0.00 O ATOM 48 CB CYS A 5 -5.631 -1.639 2.183 1.00 0.00 C ATOM 49 SG CYS A 5 -5.848 0.031 1.485 1.00 0.00 S ATOM 0 H CYS A 5 -6.001 -1.329 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.657 -3.654 1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.090 -1.676 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.567 -1.834 2.319 1.00 0.00 H new ATOM 54 N PHE A 6 -8.279 -4.010 1.072 1.00 0.00 N ATOM 55 CA PHE A 6 -9.640 -4.419 1.383 1.00 0.00 C ATOM 56 C PHE A 6 -9.699 -4.976 2.800 1.00 0.00 C ATOM 57 O PHE A 6 -10.666 -4.761 3.527 1.00 0.00 O ATOM 58 CB PHE A 6 -10.120 -5.469 0.376 1.00 0.00 C ATOM 59 CG PHE A 6 -11.557 -5.876 0.559 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.561 -4.922 0.618 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.902 -7.213 0.667 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.881 -5.294 0.783 1.00 0.00 C ATOM 63 CE2 PHE A 6 -13.221 -7.592 0.832 1.00 0.00 C ATOM 64 CZ PHE A 6 -14.211 -6.631 0.891 1.00 0.00 C ATOM 0 H PHE A 6 -7.853 -4.526 0.302 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.297 -3.552 1.317 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.989 -5.077 -0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.488 -6.354 0.459 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.308 -3.875 0.534 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.131 -7.968 0.622 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.654 -4.541 0.827 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.477 -8.638 0.915 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.242 -6.924 1.021 1.00 0.00 H new ATOM 74 N LEU A 7 -8.643 -5.677 3.187 1.00 0.00 N ATOM 75 CA LEU A 7 -8.558 -6.253 4.520 1.00 0.00 C ATOM 76 C LEU A 7 -7.735 -5.339 5.429 1.00 0.00 C ATOM 77 O LEU A 7 -6.987 -5.799 6.292 1.00 0.00 O ATOM 78 CB LEU A 7 -7.937 -7.654 4.450 1.00 0.00 C ATOM 79 CG LEU A 7 -8.058 -8.493 5.726 1.00 0.00 C ATOM 80 CD1 LEU A 7 -9.519 -8.751 6.063 1.00 0.00 C ATOM 81 CD2 LEU A 7 -7.306 -9.806 5.571 1.00 0.00 C ATOM 0 H LEU A 7 -7.833 -5.860 2.596 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.561 -6.344 4.937 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.406 -8.200 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.881 -7.552 4.202 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.612 -7.934 6.548 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.583 -9.348 6.972 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.030 -7.801 6.217 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.992 -9.289 5.242 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.402 -10.390 6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.724 -10.368 4.736 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.253 -9.602 5.380 1.00 0.00 H new ATOM 93 N GLY A 8 -7.878 -4.033 5.223 1.00 0.00 N ATOM 94 CA GLY A 8 -7.152 -3.056 6.017 1.00 0.00 C ATOM 95 C GLY A 8 -5.694 -2.916 5.610 1.00 0.00 C ATOM 96 O GLY A 8 -5.181 -1.805 5.486 1.00 0.00 O ATOM 0 H GLY A 8 -8.490 -3.631 4.513 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.642 -2.087 5.926 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.203 -3.341 7.068 1.00 0.00 H new ATOM 100 N THR A 9 -5.025 -4.038 5.408 1.00 0.00 N ATOM 101 CA THR A 9 -3.624 -4.036 5.025 1.00 0.00 C ATOM 102 C THR A 9 -3.428 -4.652 3.643 1.00 0.00 C ATOM 103 O THR A 9 -4.221 -5.490 3.204 1.00 0.00 O ATOM 104 CB THR A 9 -2.757 -4.792 6.060 1.00 0.00 C ATOM 105 OG1 THR A 9 -1.371 -4.716 5.700 1.00 0.00 O ATOM 106 CG2 THR A 9 -3.176 -6.252 6.172 1.00 0.00 C ATOM 0 H THR A 9 -5.433 -4.968 5.504 1.00 0.00 H new ATOM 0 HA THR A 9 -3.303 -2.995 4.994 1.00 0.00 H new ATOM 0 HB THR A 9 -2.907 -4.315 7.028 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.834 -5.197 6.364 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.548 -6.755 6.907 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.218 -6.308 6.486 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.062 -6.739 5.203 1.00 0.00 H new ATOM 114 N CYS A 10 -2.368 -4.229 2.971 1.00 0.00 N ATOM 115 CA CYS A 10 -2.032 -4.732 1.647 1.00 0.00 C ATOM 116 C CYS A 10 -1.120 -5.951 1.787 1.00 0.00 C ATOM 117 O CYS A 10 -0.586 -6.203 2.872 1.00 0.00 O ATOM 118 CB CYS A 10 -1.340 -3.635 0.835 1.00 0.00 C ATOM 119 SG CYS A 10 -2.124 -1.994 1.002 1.00 0.00 S ATOM 0 H CYS A 10 -1.717 -3.529 3.327 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.942 -5.027 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.299 -3.564 1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.336 -3.921 -0.217 1.00 0.00 H new ATOM 124 N TYR A 11 -0.943 -6.707 0.711 1.00 0.00 N ATOM 125 CA TYR A 11 -0.099 -7.894 0.755 1.00 0.00 C ATOM 126 C TYR A 11 1.357 -7.559 0.425 1.00 0.00 C ATOM 127 O TYR A 11 2.275 -7.998 1.130 1.00 0.00 O ATOM 128 CB TYR A 11 -0.617 -8.965 -0.207 1.00 0.00 C ATOM 129 CG TYR A 11 0.154 -10.264 -0.125 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.364 -10.892 1.096 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.683 -10.856 -1.266 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.078 -12.070 1.180 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.397 -12.037 -1.191 1.00 0.00 C ATOM 134 CZ TYR A 11 1.592 -12.639 0.035 1.00 0.00 C ATOM 135 OH TYR A 11 2.307 -13.811 0.118 1.00 0.00 O ATOM 0 H TYR A 11 -1.369 -6.521 -0.197 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.138 -8.282 1.773 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.668 -9.160 0.008 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.566 -8.583 -1.227 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.039 -10.451 1.996 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.534 -10.386 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.233 -12.544 2.138 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.800 -12.486 -2.087 1.00 0.00 H new ATOM 0 HH TYR A 11 2.599 -14.080 -0.778 1.00 0.00 H new ATOM 145 N THR A 12 1.570 -6.800 -0.646 1.00 0.00 N ATOM 146 CA THR A 12 2.917 -6.430 -1.059 1.00 0.00 C ATOM 147 C THR A 12 3.603 -5.603 0.024 1.00 0.00 C ATOM 148 O THR A 12 3.173 -4.493 0.358 1.00 0.00 O ATOM 149 CB THR A 12 2.915 -5.652 -2.393 1.00 0.00 C ATOM 150 OG1 THR A 12 2.239 -6.414 -3.401 1.00 0.00 O ATOM 151 CG2 THR A 12 4.337 -5.360 -2.856 1.00 0.00 C ATOM 0 H THR A 12 0.828 -6.431 -1.241 1.00 0.00 H new ATOM 0 HA THR A 12 3.473 -7.355 -1.210 1.00 0.00 H new ATOM 0 HB THR A 12 2.397 -4.707 -2.232 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.272 -6.274 -3.324 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.308 -4.811 -3.797 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.849 -4.761 -2.103 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.873 -6.298 -2.999 1.00 0.00 H new ATOM 159 N LYS A 13 4.668 -6.167 0.578 1.00 0.00 N ATOM 160 CA LYS A 13 5.421 -5.516 1.634 1.00 0.00 C ATOM 161 C LYS A 13 6.046 -4.230 1.122 1.00 0.00 C ATOM 162 O LYS A 13 6.713 -4.217 0.089 1.00 0.00 O ATOM 163 CB LYS A 13 6.488 -6.467 2.179 1.00 0.00 C ATOM 164 CG LYS A 13 5.934 -7.843 2.516 1.00 0.00 C ATOM 165 CD LYS A 13 6.993 -8.753 3.117 1.00 0.00 C ATOM 166 CE LYS A 13 6.478 -10.179 3.264 1.00 0.00 C ATOM 167 NZ LYS A 13 5.206 -10.239 4.040 1.00 0.00 N ATOM 0 H LYS A 13 5.030 -7.082 0.309 1.00 0.00 H new ATOM 0 HA LYS A 13 4.743 -5.259 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.285 -6.572 1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.934 -6.031 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.106 -7.738 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.531 -8.303 1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.881 -8.748 2.485 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.294 -8.370 4.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.320 -10.610 2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.234 -10.788 3.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.972 -11.231 4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.319 -9.717 4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.439 -9.811 3.483 1.00 0.00 H new ATOM 181 N GLY A 14 5.788 -3.152 1.836 1.00 0.00 N ATOM 182 CA GLY A 14 6.288 -1.860 1.434 1.00 0.00 C ATOM 183 C GLY A 14 5.152 -0.975 0.984 1.00 0.00 C ATOM 184 O GLY A 14 5.219 0.249 1.095 1.00 0.00 O ATOM 0 H GLY A 14 5.237 -3.149 2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.815 -1.392 2.265 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.009 -1.977 0.625 1.00 0.00 H new ATOM 188 N CYS A 15 4.096 -1.611 0.485 1.00 0.00 N ATOM 189 CA CYS A 15 2.917 -0.894 0.026 1.00 0.00 C ATOM 190 C CYS A 15 2.006 -0.600 1.211 1.00 0.00 C ATOM 191 O CYS A 15 1.492 -1.510 1.858 1.00 0.00 O ATOM 192 CB CYS A 15 2.197 -1.706 -1.053 1.00 0.00 C ATOM 193 SG CYS A 15 3.283 -2.166 -2.441 1.00 0.00 S ATOM 0 H CYS A 15 4.036 -2.625 0.389 1.00 0.00 H new ATOM 0 HA CYS A 15 3.212 0.057 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.786 -2.611 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.355 -1.128 -1.434 1.00 0.00 H new ATOM 198 N SER A 16 1.838 0.678 1.503 1.00 0.00 N ATOM 199 CA SER A 16 1.026 1.116 2.623 1.00 0.00 C ATOM 200 C SER A 16 -0.333 1.611 2.148 1.00 0.00 C ATOM 201 O SER A 16 -0.434 2.263 1.111 1.00 0.00 O ATOM 202 CB SER A 16 1.766 2.224 3.377 1.00 0.00 C ATOM 203 OG SER A 16 3.086 1.818 3.697 1.00 0.00 O ATOM 0 H SER A 16 2.260 1.439 0.971 1.00 0.00 H new ATOM 0 HA SER A 16 0.856 0.272 3.291 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.796 3.128 2.768 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.225 2.473 4.290 1.00 0.00 H new ATOM 0 HG SER A 16 3.543 2.540 4.177 1.00 0.00 H new ATOM 209 N CYS A 17 -1.368 1.294 2.908 1.00 0.00 N ATOM 210 CA CYS A 17 -2.723 1.706 2.576 1.00 0.00 C ATOM 211 C CYS A 17 -2.891 3.207 2.798 1.00 0.00 C ATOM 212 O CYS A 17 -2.261 3.784 3.688 1.00 0.00 O ATOM 213 CB CYS A 17 -3.725 0.929 3.434 1.00 0.00 C ATOM 214 SG CYS A 17 -5.473 1.261 3.050 1.00 0.00 S ATOM 0 H CYS A 17 -1.295 0.748 3.766 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.911 1.489 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.537 -0.138 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.546 1.167 4.483 1.00 0.00 H new ATOM 219 N GLY A 18 -3.728 3.840 1.987 1.00 0.00 N ATOM 220 CA GLY A 18 -3.945 5.261 2.120 1.00 0.00 C ATOM 221 C GLY A 18 -5.130 5.757 1.311 1.00 0.00 C ATOM 222 O GLY A 18 -6.096 5.014 1.115 1.00 0.00 O ATOM 0 H GLY A 18 -4.259 3.392 1.240 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.103 5.502 3.171 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.047 5.792 1.802 1.00 0.00 H new ATOM 226 N GLU A 19 -5.044 7.018 0.861 1.00 0.00 N ATOM 227 CA GLU A 19 -6.093 7.693 0.084 1.00 0.00 C ATOM 228 C GLU A 19 -6.837 6.758 -0.871 1.00 0.00 C ATOM 229 O GLU A 19 -6.227 5.990 -1.612 1.00 0.00 O ATOM 230 CB GLU A 19 -5.474 8.853 -0.697 1.00 0.00 C ATOM 231 CG GLU A 19 -6.493 9.737 -1.396 1.00 0.00 C ATOM 232 CD GLU A 19 -5.857 10.935 -2.064 1.00 0.00 C ATOM 233 OE1 GLU A 19 -5.217 11.737 -1.352 1.00 0.00 O ATOM 234 OE2 GLU A 19 -5.999 11.074 -3.295 1.00 0.00 O ATOM 0 H GLU A 19 -4.229 7.607 1.030 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.834 8.059 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.885 9.465 -0.014 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.785 8.451 -1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.028 9.150 -2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.231 10.079 -0.671 1.00 0.00 H new ATOM 241 N TRP A 20 -8.173 6.845 -0.825 1.00 0.00 N ATOM 242 CA TRP A 20 -9.062 6.033 -1.662 1.00 0.00 C ATOM 243 C TRP A 20 -8.838 4.539 -1.441 1.00 0.00 C ATOM 244 O TRP A 20 -9.134 3.719 -2.317 1.00 0.00 O ATOM 245 CB TRP A 20 -8.884 6.384 -3.144 1.00 0.00 C ATOM 246 CG TRP A 20 -9.837 7.433 -3.649 1.00 0.00 C ATOM 247 CD1 TRP A 20 -10.520 7.401 -4.830 1.00 0.00 C ATOM 248 CD2 TRP A 20 -10.216 8.661 -3.002 1.00 0.00 C ATOM 249 NE1 TRP A 20 -11.297 8.525 -4.960 1.00 0.00 N ATOM 250 CE2 TRP A 20 -11.128 9.314 -3.854 1.00 0.00 C ATOM 251 CE3 TRP A 20 -9.876 9.272 -1.791 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -11.701 10.542 -3.532 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -10.445 10.491 -1.474 1.00 0.00 C ATOM 254 CH2 TRP A 20 -11.349 11.113 -2.341 1.00 0.00 C ATOM 0 H TRP A 20 -8.668 7.484 -0.203 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.085 6.264 -1.366 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.863 6.730 -3.304 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -9.010 5.479 -3.738 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.458 6.606 -5.558 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -11.903 8.738 -5.753 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.180 8.799 -1.114 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.399 11.026 -4.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -10.187 10.971 -0.542 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -11.778 12.065 -2.064 1.00 0.00 H new ATOM 265 N LYS A 21 -8.314 4.195 -0.264 1.00 0.00 N ATOM 266 CA LYS A 21 -8.037 2.808 0.088 1.00 0.00 C ATOM 267 C LYS A 21 -7.056 2.217 -0.927 1.00 0.00 C ATOM 268 O LYS A 21 -7.248 1.107 -1.440 1.00 0.00 O ATOM 269 CB LYS A 21 -9.346 2.007 0.127 1.00 0.00 C ATOM 270 CG LYS A 21 -9.211 0.593 0.677 1.00 0.00 C ATOM 271 CD LYS A 21 -10.316 -0.313 0.151 1.00 0.00 C ATOM 272 CE LYS A 21 -10.016 -0.825 -1.258 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.788 0.275 -2.239 1.00 0.00 N ATOM 0 H LYS A 21 -8.072 4.866 0.465 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.585 2.759 1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.071 2.550 0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.753 1.952 -0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.239 0.184 0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.247 0.619 1.766 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.442 -1.160 0.825 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.260 0.232 0.145 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.134 -1.465 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.847 -1.443 -1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.758 -0.119 -3.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.562 0.966 -2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.885 0.746 -2.029 1.00 0.00 H new ATOM 287 N LEU A 22 -6.020 2.988 -1.240 1.00 0.00 N ATOM 288 CA LEU A 22 -5.019 2.562 -2.216 1.00 0.00 C ATOM 289 C LEU A 22 -3.707 2.206 -1.535 1.00 0.00 C ATOM 290 O LEU A 22 -3.358 2.776 -0.505 1.00 0.00 O ATOM 291 CB LEU A 22 -4.785 3.654 -3.263 1.00 0.00 C ATOM 292 CG LEU A 22 -5.992 3.977 -4.148 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.658 5.102 -5.114 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.446 2.739 -4.908 1.00 0.00 C ATOM 0 H LEU A 22 -5.850 3.908 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.401 1.671 -2.715 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.475 4.565 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.956 3.350 -3.903 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.810 4.305 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.527 5.318 -5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.382 5.994 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.824 4.801 -5.749 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.305 2.989 -5.531 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.632 2.380 -5.538 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.727 1.960 -4.199 1.00 0.00 H new ATOM 306 N CYS A 23 -2.984 1.260 -2.114 1.00 0.00 N ATOM 307 CA CYS A 23 -1.709 0.829 -1.562 1.00 0.00 C ATOM 308 C CYS A 23 -0.552 1.506 -2.286 1.00 0.00 C ATOM 309 O CYS A 23 -0.465 1.452 -3.509 1.00 0.00 O ATOM 310 CB CYS A 23 -1.571 -0.689 -1.677 1.00 0.00 C ATOM 311 SG CYS A 23 -2.893 -1.620 -0.839 1.00 0.00 S ATOM 0 H CYS A 23 -3.259 0.775 -2.968 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.679 1.114 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.560 -0.963 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.610 -0.989 -1.260 1.00 0.00 H new ATOM 316 N TYR A 24 0.345 2.127 -1.533 1.00 0.00 N ATOM 317 CA TYR A 24 1.494 2.792 -2.132 1.00 0.00 C ATOM 318 C TYR A 24 2.784 2.361 -1.448 1.00 0.00 C ATOM 319 O TYR A 24 2.933 2.477 -0.234 1.00 0.00 O ATOM 320 CB TYR A 24 1.329 4.321 -2.104 1.00 0.00 C ATOM 321 CG TYR A 24 0.725 4.874 -0.827 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.431 4.873 0.370 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.563 5.393 -0.825 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.871 5.370 1.530 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.128 5.894 0.331 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.408 5.879 1.505 1.00 0.00 C ATOM 327 OH TYR A 24 -0.972 6.369 2.661 1.00 0.00 O ATOM 0 H TYR A 24 0.301 2.184 -0.516 1.00 0.00 H new ATOM 0 HA TYR A 24 1.552 2.489 -3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.306 4.780 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.702 4.620 -2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.435 4.477 0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.132 5.405 -1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.433 5.360 2.452 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.130 6.296 0.315 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.400 5.637 3.152 1.00 0.00 H new ATOM 337 N GLY A 25 3.706 1.849 -2.238 1.00 0.00 N ATOM 338 CA GLY A 25 4.970 1.390 -1.716 1.00 0.00 C ATOM 339 C GLY A 25 5.940 2.520 -1.477 1.00 0.00 C ATOM 340 O GLY A 25 6.007 3.466 -2.259 1.00 0.00 O ATOM 0 H GLY A 25 3.600 1.742 -3.247 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.801 0.856 -0.781 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.411 0.678 -2.414 1.00 0.00 H new ATOM 344 N THR A 26 6.694 2.422 -0.400 1.00 0.00 N ATOM 345 CA THR A 26 7.672 3.435 -0.066 1.00 0.00 C ATOM 346 C THR A 26 9.017 2.784 0.230 1.00 0.00 C ATOM 347 O THR A 26 9.169 2.065 1.217 1.00 0.00 O ATOM 348 CB THR A 26 7.217 4.270 1.147 1.00 0.00 C ATOM 349 OG1 THR A 26 5.881 4.741 0.931 1.00 0.00 O ATOM 350 CG2 THR A 26 8.145 5.455 1.372 1.00 0.00 C ATOM 0 H THR A 26 6.647 1.647 0.261 1.00 0.00 H new ATOM 0 HA THR A 26 7.772 4.103 -0.922 1.00 0.00 H new ATOM 0 HB THR A 26 7.248 3.636 2.033 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.592 5.270 1.703 1.00 0.00 H new ATOM 0 HG21 THR A 26 7.802 6.028 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.157 5.095 1.556 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.142 6.093 0.488 1.00 0.00 H new ATOM 358 N ASN A 27 9.988 3.032 -0.636 1.00 0.00 N ATOM 359 CA ASN A 27 11.318 2.468 -0.474 1.00 0.00 C ATOM 360 C ASN A 27 12.350 3.482 -0.938 1.00 0.00 C ATOM 361 O ASN A 27 12.175 4.109 -1.980 1.00 0.00 O ATOM 362 CB ASN A 27 11.450 1.167 -1.275 1.00 0.00 C ATOM 363 CG ASN A 27 12.676 0.357 -0.890 1.00 0.00 C ATOM 364 OD1 ASN A 27 13.805 0.833 -0.966 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.459 -0.881 -0.472 1.00 0.00 N ATOM 0 H ASN A 27 9.878 3.622 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 27 11.486 2.236 0.578 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.557 0.560 -1.122 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.496 1.404 -2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.244 -1.473 -0.200 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.507 -1.243 -0.422 1.00 0.00 H new ATOM 372 N GLY A 28 13.408 3.654 -0.151 1.00 0.00 N ATOM 373 CA GLY A 28 14.449 4.611 -0.492 1.00 0.00 C ATOM 374 C GLY A 28 13.910 6.024 -0.602 1.00 0.00 C ATOM 375 O GLY A 28 14.352 6.803 -1.443 1.00 0.00 O ATOM 0 H GLY A 28 13.564 3.146 0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.232 4.580 0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.909 4.324 -1.438 1.00 0.00 H new ATOM 379 N GLY A 29 12.941 6.344 0.250 1.00 0.00 N ATOM 380 CA GLY A 29 12.333 7.662 0.239 1.00 0.00 C ATOM 381 C GLY A 29 11.555 7.929 -1.036 1.00 0.00 C ATOM 382 O GLY A 29 11.335 9.078 -1.410 1.00 0.00 O ATOM 0 H GLY A 29 12.564 5.708 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.666 7.759 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.110 8.418 0.353 1.00 0.00 H new ATOM 386 N THR A 30 11.138 6.861 -1.701 1.00 0.00 N ATOM 387 CA THR A 30 10.385 6.976 -2.934 1.00 0.00 C ATOM 388 C THR A 30 9.023 6.311 -2.782 1.00 0.00 C ATOM 389 O THR A 30 8.927 5.180 -2.301 1.00 0.00 O ATOM 390 CB THR A 30 11.144 6.321 -4.103 1.00 0.00 C ATOM 391 OG1 THR A 30 12.499 6.788 -4.126 1.00 0.00 O ATOM 392 CG2 THR A 30 10.477 6.633 -5.435 1.00 0.00 C ATOM 0 H THR A 30 11.312 5.901 -1.402 1.00 0.00 H new ATOM 0 HA THR A 30 10.252 8.036 -3.150 1.00 0.00 H new ATOM 0 HB THR A 30 11.128 5.241 -3.954 1.00 0.00 H new ATOM 0 HG1 THR A 30 12.978 6.367 -4.870 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.035 6.157 -6.242 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.455 6.254 -5.428 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.463 7.712 -5.591 1.00 0.00 H new ATOM 400 N ILE A 31 7.980 7.015 -3.191 1.00 0.00 N ATOM 401 CA ILE A 31 6.626 6.495 -3.107 1.00 0.00 C ATOM 402 C ILE A 31 6.123 6.114 -4.495 1.00 0.00 C ATOM 403 O ILE A 31 6.234 6.895 -5.439 1.00 0.00 O ATOM 404 CB ILE A 31 5.663 7.523 -2.470 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.183 7.955 -1.095 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.259 6.940 -2.350 1.00 0.00 C ATOM 407 CD1 ILE A 31 5.344 9.028 -0.432 1.00 0.00 C ATOM 0 H ILE A 31 8.047 7.953 -3.586 1.00 0.00 H new ATOM 0 HA ILE A 31 6.650 5.610 -2.471 1.00 0.00 H new ATOM 0 HB ILE A 31 5.615 8.400 -3.116 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.223 7.083 -0.442 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.204 8.320 -1.202 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.596 7.678 -1.899 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.889 6.676 -3.341 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.288 6.048 -1.724 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.775 9.281 0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.324 9.916 -1.063 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.328 8.660 -0.292 1.00 0.00 H new ATOM 419 N PHE A 32 5.583 4.913 -4.610 1.00 0.00 N ATOM 420 CA PHE A 32 5.070 4.414 -5.877 1.00 0.00 C ATOM 421 C PHE A 32 3.801 3.603 -5.651 1.00 0.00 C ATOM 422 O PHE A 32 3.694 2.860 -4.680 1.00 0.00 O ATOM 423 CB PHE A 32 6.142 3.582 -6.597 1.00 0.00 C ATOM 424 CG PHE A 32 6.997 2.758 -5.673 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.506 1.603 -5.087 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.291 3.156 -5.377 1.00 0.00 C ATOM 427 CE1 PHE A 32 7.288 0.861 -4.225 1.00 0.00 C ATOM 428 CE2 PHE A 32 9.079 2.416 -4.517 1.00 0.00 C ATOM 429 CZ PHE A 32 8.577 1.268 -3.939 1.00 0.00 C ATOM 0 H PHE A 32 5.487 4.259 -3.833 1.00 0.00 H new ATOM 0 HA PHE A 32 4.818 5.261 -6.515 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.654 2.920 -7.312 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.784 4.252 -7.169 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.499 1.279 -5.307 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.688 4.055 -5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.893 -0.037 -3.774 1.00 0.00 H new ATOM 0 HE2 PHE A 32 10.087 2.736 -4.297 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.190 0.689 -3.265 1.00 0.00 H new ATOM 439 N ASP A 33 2.835 3.780 -6.537 1.00 0.00 N ATOM 440 CA ASP A 33 1.553 3.089 -6.434 1.00 0.00 C ATOM 441 C ASP A 33 1.713 1.583 -6.626 1.00 0.00 C ATOM 442 O ASP A 33 2.474 1.130 -7.487 1.00 0.00 O ATOM 443 CB ASP A 33 0.572 3.663 -7.464 1.00 0.00 C ATOM 444 CG ASP A 33 -0.823 3.070 -7.359 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.005 1.895 -7.736 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.733 3.785 -6.893 1.00 0.00 O ATOM 0 H ASP A 33 2.912 4.401 -7.343 1.00 0.00 H new ATOM 0 HA ASP A 33 1.156 3.250 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.511 4.744 -7.335 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.961 3.483 -8.466 1.00 0.00 H new