USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 233 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 Single : A 1 GLU N :NH3+ -107:sc= 0.0698 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00541) USER MOD Single : A 5 MET CE :methyl 142:sc= -0.316 (180deg=-2.27!) USER MOD Single : A 10 SER OG : rot 180:sc= -0.656 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0649 X(o=-0.065,f=-0.005) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00747 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.280 3.586 2.428 1.00 0.00 N ATOM 2 CA GLU A 1 12.209 4.390 3.092 1.00 0.00 C ATOM 3 C GLU A 1 10.867 3.646 3.040 1.00 0.00 C ATOM 4 O GLU A 1 10.780 2.535 2.550 1.00 0.00 O ATOM 5 CB GLU A 1 12.133 5.699 2.296 1.00 0.00 C ATOM 6 CG GLU A 1 13.160 6.694 2.848 1.00 0.00 C ATOM 7 CD GLU A 1 12.560 7.447 4.039 1.00 0.00 C ATOM 8 OE1 GLU A 1 12.609 6.916 5.137 1.00 0.00 O ATOM 9 OE2 GLU A 1 12.062 8.542 3.833 1.00 0.00 O ATOM 0 H1 GLU A 1 13.917 3.192 3.150 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.847 2.810 1.888 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.823 4.196 1.783 1.00 0.00 H new ATOM 0 HA GLU A 1 12.428 4.569 4.145 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.328 5.507 1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.130 6.120 2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.063 6.166 3.156 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.453 7.399 2.070 1.00 0.00 H new ATOM 18 N CYS A 2 9.822 4.255 3.548 1.00 0.00 N ATOM 19 CA CYS A 2 8.477 3.593 3.537 1.00 0.00 C ATOM 20 C CYS A 2 7.979 3.415 2.096 1.00 0.00 C ATOM 21 O CYS A 2 8.317 4.179 1.212 1.00 0.00 O ATOM 22 CB CYS A 2 7.556 4.532 4.321 1.00 0.00 C ATOM 23 SG CYS A 2 7.493 6.153 3.515 1.00 0.00 S ATOM 0 H CYS A 2 9.842 5.183 3.970 1.00 0.00 H new ATOM 0 HA CYS A 2 8.507 2.598 3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.554 4.107 4.380 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.917 4.639 5.344 1.00 0.00 H new ATOM 28 N ARG A 3 7.183 2.402 1.859 1.00 0.00 N ATOM 29 CA ARG A 3 6.665 2.156 0.477 1.00 0.00 C ATOM 30 C ARG A 3 5.543 3.138 0.129 1.00 0.00 C ATOM 31 O ARG A 3 4.824 3.608 0.990 1.00 0.00 O ATOM 32 CB ARG A 3 6.124 0.723 0.495 1.00 0.00 C ATOM 33 CG ARG A 3 7.043 -0.183 -0.326 1.00 0.00 C ATOM 34 CD ARG A 3 7.863 -1.063 0.618 1.00 0.00 C ATOM 35 NE ARG A 3 8.454 -2.117 -0.254 1.00 0.00 N ATOM 36 CZ ARG A 3 9.508 -2.775 0.144 1.00 0.00 C ATOM 37 NH1 ARG A 3 9.381 -3.752 1.003 1.00 0.00 N ATOM 38 NH2 ARG A 3 10.689 -2.455 -0.318 1.00 0.00 N ATOM 0 H ARG A 3 6.869 1.734 2.563 1.00 0.00 H new ATOM 0 HA ARG A 3 7.446 2.293 -0.271 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.061 0.360 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.114 0.700 0.086 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.453 -0.804 -0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 3 7.706 0.419 -0.947 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.639 -0.486 1.121 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.236 -1.500 1.395 1.00 0.00 H new ATOM 0 HE ARG A 3 8.035 -2.324 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.459 -3.999 1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 3 10.204 -4.267 1.315 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.785 -1.692 -0.988 1.00 0.00 H new ATOM 0 HH22 ARG A 3 11.514 -2.968 -0.008 1.00 0.00 H new ATOM 52 N LYS A 4 5.389 3.438 -1.136 1.00 0.00 N ATOM 53 CA LYS A 4 4.313 4.381 -1.567 1.00 0.00 C ATOM 54 C LYS A 4 3.265 3.632 -2.402 1.00 0.00 C ATOM 55 O LYS A 4 3.263 2.417 -2.456 1.00 0.00 O ATOM 56 CB LYS A 4 5.029 5.440 -2.409 1.00 0.00 C ATOM 57 CG LYS A 4 5.121 6.744 -1.612 1.00 0.00 C ATOM 58 CD LYS A 4 4.801 7.931 -2.525 1.00 0.00 C ATOM 59 CE LYS A 4 3.752 8.829 -1.856 1.00 0.00 C ATOM 60 NZ LYS A 4 2.446 8.133 -2.059 1.00 0.00 N ATOM 0 H LYS A 4 5.965 3.068 -1.892 1.00 0.00 H new ATOM 0 HA LYS A 4 3.785 4.828 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.027 5.094 -2.678 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.488 5.607 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.424 6.719 -0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.121 6.855 -1.192 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.707 8.502 -2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.429 7.574 -3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.966 8.960 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.742 9.822 -2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.678 8.717 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.287 7.983 -3.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.463 7.214 -1.572 1.00 0.00 H new ATOM 74 N MET A 5 2.374 4.351 -3.044 1.00 0.00 N ATOM 75 CA MET A 5 1.314 3.691 -3.877 1.00 0.00 C ATOM 76 C MET A 5 1.928 2.642 -4.815 1.00 0.00 C ATOM 77 O MET A 5 2.929 2.888 -5.464 1.00 0.00 O ATOM 78 CB MET A 5 0.675 4.820 -4.690 1.00 0.00 C ATOM 79 CG MET A 5 -0.795 4.967 -4.294 1.00 0.00 C ATOM 80 SD MET A 5 -1.828 4.026 -5.444 1.00 0.00 S ATOM 81 CE MET A 5 -3.189 5.212 -5.556 1.00 0.00 C ATOM 0 H MET A 5 2.334 5.370 -3.028 1.00 0.00 H new ATOM 0 HA MET A 5 0.586 3.169 -3.256 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.206 5.755 -4.512 1.00 0.00 H new ATOM 0 HB3 MET A 5 0.756 4.605 -5.756 1.00 0.00 H new ATOM 0 HG2 MET A 5 -0.946 4.608 -3.276 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.083 6.018 -4.307 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.564 5.240 -6.579 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.992 4.909 -4.884 1.00 0.00 H new ATOM 0 HE3 MET A 5 -2.833 6.202 -5.273 1.00 0.00 H new ATOM 91 N PHE A 6 1.327 1.476 -4.883 1.00 0.00 N ATOM 92 CA PHE A 6 1.850 0.384 -5.770 1.00 0.00 C ATOM 93 C PHE A 6 3.331 0.103 -5.470 1.00 0.00 C ATOM 94 O PHE A 6 4.137 -0.054 -6.369 1.00 0.00 O ATOM 95 CB PHE A 6 1.675 0.896 -7.208 1.00 0.00 C ATOM 96 CG PHE A 6 0.213 1.178 -7.487 1.00 0.00 C ATOM 97 CD1 PHE A 6 -0.769 0.243 -7.128 1.00 0.00 C ATOM 98 CD2 PHE A 6 -0.159 2.378 -8.106 1.00 0.00 C ATOM 99 CE1 PHE A 6 -2.118 0.510 -7.387 1.00 0.00 C ATOM 100 CE2 PHE A 6 -1.509 2.643 -8.366 1.00 0.00 C ATOM 101 CZ PHE A 6 -2.488 1.710 -8.005 1.00 0.00 C ATOM 0 H PHE A 6 0.488 1.232 -4.357 1.00 0.00 H new ATOM 0 HA PHE A 6 1.315 -0.552 -5.610 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.262 1.803 -7.353 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.052 0.156 -7.914 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.484 -0.683 -6.652 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.596 3.099 -8.383 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.874 -0.210 -7.110 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.795 3.568 -8.845 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.529 1.916 -8.203 1.00 0.00 H new ATOM 111 N GLY A 7 3.690 0.036 -4.211 1.00 0.00 N ATOM 112 CA GLY A 7 5.112 -0.233 -3.843 1.00 0.00 C ATOM 113 C GLY A 7 5.381 -1.739 -3.898 1.00 0.00 C ATOM 114 O GLY A 7 5.827 -2.261 -4.902 1.00 0.00 O ATOM 0 H GLY A 7 3.056 0.157 -3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.780 0.291 -4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.317 0.147 -2.842 1.00 0.00 H new ATOM 118 N GLY A 8 5.110 -2.439 -2.825 1.00 0.00 N ATOM 119 CA GLY A 8 5.346 -3.914 -2.807 1.00 0.00 C ATOM 120 C GLY A 8 5.532 -4.383 -1.362 1.00 0.00 C ATOM 121 O GLY A 8 6.571 -4.170 -0.766 1.00 0.00 O ATOM 0 H GLY A 8 4.735 -2.051 -1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.504 -4.434 -3.264 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.229 -4.159 -3.397 1.00 0.00 H new ATOM 125 N CYS A 9 4.532 -5.012 -0.792 1.00 0.00 N ATOM 126 CA CYS A 9 4.650 -5.483 0.624 1.00 0.00 C ATOM 127 C CYS A 9 3.576 -6.532 0.953 1.00 0.00 C ATOM 128 O CYS A 9 2.701 -6.812 0.153 1.00 0.00 O ATOM 129 CB CYS A 9 4.436 -4.226 1.469 1.00 0.00 C ATOM 130 SG CYS A 9 2.867 -3.446 1.012 1.00 0.00 S ATOM 0 H CYS A 9 3.642 -5.219 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 9 5.612 -5.959 0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.430 -4.484 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.259 -3.528 1.315 1.00 0.00 H new ATOM 135 N SER A 10 3.642 -7.106 2.132 1.00 0.00 N ATOM 136 CA SER A 10 2.634 -8.135 2.537 1.00 0.00 C ATOM 137 C SER A 10 1.889 -7.690 3.807 1.00 0.00 C ATOM 138 O SER A 10 0.678 -7.770 3.880 1.00 0.00 O ATOM 139 CB SER A 10 3.448 -9.413 2.789 1.00 0.00 C ATOM 140 OG SER A 10 4.046 -9.362 4.080 1.00 0.00 O ATOM 0 H SER A 10 4.355 -6.904 2.833 1.00 0.00 H new ATOM 0 HA SER A 10 1.871 -8.289 1.774 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.801 -10.287 2.713 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.219 -9.520 2.026 1.00 0.00 H new ATOM 0 HG SER A 10 4.562 -10.181 4.234 1.00 0.00 H new ATOM 146 N VAL A 11 2.603 -7.216 4.804 1.00 0.00 N ATOM 147 CA VAL A 11 1.933 -6.761 6.065 1.00 0.00 C ATOM 148 C VAL A 11 1.370 -5.344 5.876 1.00 0.00 C ATOM 149 O VAL A 11 1.986 -4.506 5.252 1.00 0.00 O ATOM 150 CB VAL A 11 3.020 -6.779 7.153 1.00 0.00 C ATOM 151 CG1 VAL A 11 3.640 -8.178 7.245 1.00 0.00 C ATOM 152 CG2 VAL A 11 4.115 -5.756 6.821 1.00 0.00 C ATOM 0 H VAL A 11 3.619 -7.125 4.798 1.00 0.00 H new ATOM 0 HA VAL A 11 1.097 -7.405 6.338 1.00 0.00 H new ATOM 0 HB VAL A 11 2.565 -6.520 8.109 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.409 -8.185 8.017 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.866 -8.903 7.497 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.086 -8.442 6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.880 -5.777 7.597 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.566 -6.005 5.861 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.678 -4.759 6.769 1.00 0.00 H new ATOM 162 N ASP A 12 0.194 -5.086 6.395 1.00 0.00 N ATOM 163 CA ASP A 12 -0.439 -3.737 6.236 1.00 0.00 C ATOM 164 C ASP A 12 0.489 -2.600 6.696 1.00 0.00 C ATOM 165 O ASP A 12 0.477 -1.523 6.130 1.00 0.00 O ATOM 166 CB ASP A 12 -1.695 -3.780 7.110 1.00 0.00 C ATOM 167 CG ASP A 12 -2.820 -4.492 6.353 1.00 0.00 C ATOM 168 OD1 ASP A 12 -3.301 -3.935 5.378 1.00 0.00 O ATOM 169 OD2 ASP A 12 -3.181 -5.584 6.760 1.00 0.00 O ATOM 0 H ASP A 12 -0.360 -5.758 6.927 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.659 -3.534 5.188 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.484 -4.301 8.044 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.003 -2.768 7.373 1.00 0.00 H new ATOM 174 N SER A 13 1.284 -2.824 7.715 1.00 0.00 N ATOM 175 CA SER A 13 2.201 -1.744 8.207 1.00 0.00 C ATOM 176 C SER A 13 3.561 -1.805 7.490 1.00 0.00 C ATOM 177 O SER A 13 4.605 -1.772 8.116 1.00 0.00 O ATOM 178 CB SER A 13 2.361 -2.004 9.709 1.00 0.00 C ATOM 179 OG SER A 13 2.984 -3.268 9.911 1.00 0.00 O ATOM 0 H SER A 13 1.338 -3.705 8.227 1.00 0.00 H new ATOM 0 HA SER A 13 1.798 -0.751 8.008 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.961 -1.215 10.163 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.387 -1.985 10.197 1.00 0.00 H new ATOM 0 HG SER A 13 3.087 -3.432 10.872 1.00 0.00 H new ATOM 185 N ASP A 14 3.554 -1.876 6.181 1.00 0.00 N ATOM 186 CA ASP A 14 4.841 -1.921 5.416 1.00 0.00 C ATOM 187 C ASP A 14 4.996 -0.666 4.540 1.00 0.00 C ATOM 188 O ASP A 14 6.046 -0.428 3.976 1.00 0.00 O ATOM 189 CB ASP A 14 4.739 -3.168 4.533 1.00 0.00 C ATOM 190 CG ASP A 14 6.137 -3.732 4.266 1.00 0.00 C ATOM 191 OD1 ASP A 14 6.826 -3.184 3.418 1.00 0.00 O ATOM 192 OD2 ASP A 14 6.494 -4.704 4.910 1.00 0.00 O ATOM 0 H ASP A 14 2.711 -1.905 5.608 1.00 0.00 H new ATOM 0 HA ASP A 14 5.704 -1.954 6.081 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.121 -3.921 5.022 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.252 -2.918 3.590 1.00 0.00 H new ATOM 197 N CYS A 15 3.957 0.129 4.412 1.00 0.00 N ATOM 198 CA CYS A 15 4.045 1.354 3.559 1.00 0.00 C ATOM 199 C CYS A 15 4.038 2.620 4.422 1.00 0.00 C ATOM 200 O CYS A 15 4.067 2.560 5.638 1.00 0.00 O ATOM 201 CB CYS A 15 2.796 1.312 2.673 1.00 0.00 C ATOM 202 SG CYS A 15 2.512 -0.377 2.089 1.00 0.00 S ATOM 0 H CYS A 15 3.054 -0.020 4.862 1.00 0.00 H new ATOM 0 HA CYS A 15 4.966 1.375 2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.930 1.663 3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.919 1.984 1.824 1.00 0.00 H new ATOM 207 N CYS A 16 3.990 3.767 3.790 1.00 0.00 N ATOM 208 CA CYS A 16 3.971 5.053 4.550 1.00 0.00 C ATOM 209 C CYS A 16 2.542 5.375 5.006 1.00 0.00 C ATOM 210 O CYS A 16 1.654 4.545 4.932 1.00 0.00 O ATOM 211 CB CYS A 16 4.471 6.104 3.554 1.00 0.00 C ATOM 212 SG CYS A 16 5.845 7.026 4.288 1.00 0.00 S ATOM 0 H CYS A 16 3.963 3.867 2.775 1.00 0.00 H new ATOM 0 HA CYS A 16 4.588 5.016 5.448 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.794 5.622 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.662 6.785 3.291 1.00 0.00 H new ATOM 217 N ALA A 17 2.318 6.573 5.483 1.00 0.00 N ATOM 218 CA ALA A 17 0.955 6.957 5.951 1.00 0.00 C ATOM 219 C ALA A 17 -0.055 6.903 4.795 1.00 0.00 C ATOM 220 O ALA A 17 0.294 7.106 3.645 1.00 0.00 O ATOM 221 CB ALA A 17 1.098 8.389 6.469 1.00 0.00 C ATOM 0 H ALA A 17 3.025 7.304 5.568 1.00 0.00 H new ATOM 0 HA ALA A 17 0.586 6.278 6.719 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.133 8.743 6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.822 8.411 7.283 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.441 9.036 5.661 1.00 0.00 H new ATOM 227 N HIS A 18 -1.303 6.631 5.105 1.00 0.00 N ATOM 228 CA HIS A 18 -2.379 6.558 4.057 1.00 0.00 C ATOM 229 C HIS A 18 -2.088 5.449 3.029 1.00 0.00 C ATOM 230 O HIS A 18 -2.502 5.536 1.890 1.00 0.00 O ATOM 231 CB HIS A 18 -2.401 7.940 3.385 1.00 0.00 C ATOM 232 CG HIS A 18 -3.140 8.916 4.259 1.00 0.00 C ATOM 233 ND1 HIS A 18 -4.206 9.669 3.788 1.00 0.00 N ATOM 234 CD2 HIS A 18 -2.981 9.276 5.575 1.00 0.00 C ATOM 235 CE1 HIS A 18 -4.643 10.435 4.805 1.00 0.00 C ATOM 236 NE2 HIS A 18 -3.930 10.235 5.917 1.00 0.00 N ATOM 0 H HIS A 18 -1.628 6.453 6.055 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.344 6.311 4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.382 8.289 3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -2.883 7.873 2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.233 8.876 6.243 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -5.469 11.127 4.731 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.054 10.688 6.822 1.00 0.00 H new ATOM 244 N LEU A 19 -1.395 4.407 3.427 1.00 0.00 N ATOM 245 CA LEU A 19 -1.094 3.288 2.480 1.00 0.00 C ATOM 246 C LEU A 19 -1.300 1.933 3.168 1.00 0.00 C ATOM 247 O LEU A 19 -0.826 1.707 4.266 1.00 0.00 O ATOM 248 CB LEU A 19 0.378 3.463 2.100 1.00 0.00 C ATOM 249 CG LEU A 19 0.489 4.454 0.948 1.00 0.00 C ATOM 250 CD1 LEU A 19 1.643 5.423 1.212 1.00 0.00 C ATOM 251 CD2 LEU A 19 0.742 3.694 -0.355 1.00 0.00 C ATOM 0 H LEU A 19 -1.025 4.284 4.369 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.749 3.310 1.609 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.946 3.821 2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.807 2.503 1.811 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.440 5.018 0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.720 6.131 0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.458 5.966 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.575 4.864 1.299 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.822 4.402 -1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.670 3.128 -0.272 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.085 3.009 -0.543 1.00 0.00 H new ATOM 263 N GLY A 20 -1.998 1.029 2.523 1.00 0.00 N ATOM 264 CA GLY A 20 -2.235 -0.317 3.126 1.00 0.00 C ATOM 265 C GLY A 20 -1.829 -1.402 2.124 1.00 0.00 C ATOM 266 O GLY A 20 -2.197 -1.354 0.967 1.00 0.00 O ATOM 0 H GLY A 20 -2.414 1.168 1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.659 -0.422 4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.286 -0.428 3.393 1.00 0.00 H new ATOM 270 N CYS A 21 -1.075 -2.382 2.562 1.00 0.00 N ATOM 271 CA CYS A 21 -0.645 -3.473 1.630 1.00 0.00 C ATOM 272 C CYS A 21 -1.854 -4.312 1.204 1.00 0.00 C ATOM 273 O CYS A 21 -2.663 -4.710 2.022 1.00 0.00 O ATOM 274 CB CYS A 21 0.347 -4.325 2.427 1.00 0.00 C ATOM 275 SG CYS A 21 1.840 -3.359 2.746 1.00 0.00 S ATOM 0 H CYS A 21 -0.740 -2.474 3.521 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.194 -3.078 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.102 -4.643 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.596 -5.229 1.871 1.00 0.00 H new ATOM 280 N LYS A 22 -1.985 -4.573 -0.072 1.00 0.00 N ATOM 281 CA LYS A 22 -3.146 -5.379 -0.562 1.00 0.00 C ATOM 282 C LYS A 22 -2.916 -6.873 -0.304 1.00 0.00 C ATOM 283 O LYS A 22 -1.907 -7.421 -0.708 1.00 0.00 O ATOM 284 CB LYS A 22 -3.219 -5.107 -2.068 1.00 0.00 C ATOM 285 CG LYS A 22 -4.258 -4.019 -2.343 1.00 0.00 C ATOM 286 CD LYS A 22 -5.667 -4.581 -2.118 1.00 0.00 C ATOM 287 CE LYS A 22 -6.709 -3.589 -2.648 1.00 0.00 C ATOM 288 NZ LYS A 22 -7.044 -2.711 -1.489 1.00 0.00 N ATOM 0 H LYS A 22 -1.338 -4.263 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.069 -5.108 -0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.243 -4.794 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.484 -6.020 -2.600 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.087 -3.166 -1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.159 -3.659 -3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.772 -5.540 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.831 -4.763 -1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.311 -3.007 -3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.594 -4.108 -3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.752 -2.007 -1.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.428 -3.290 -0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.185 -2.223 -1.163 1.00 0.00 H new ATOM 302 N PRO A 23 -3.875 -7.490 0.352 1.00 0.00 N ATOM 303 CA PRO A 23 -3.779 -8.943 0.648 1.00 0.00 C ATOM 304 C PRO A 23 -3.983 -9.756 -0.639 1.00 0.00 C ATOM 305 O PRO A 23 -3.342 -10.769 -0.847 1.00 0.00 O ATOM 306 CB PRO A 23 -4.914 -9.184 1.640 1.00 0.00 C ATOM 307 CG PRO A 23 -5.900 -8.091 1.377 1.00 0.00 C ATOM 308 CD PRO A 23 -5.120 -6.905 0.873 1.00 0.00 C ATOM 0 HA PRO A 23 -2.810 -9.242 1.047 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.365 -10.165 1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -4.553 -9.150 2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.639 -8.407 0.641 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.445 -7.836 2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.665 -6.371 0.095 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.921 -6.190 1.671 1.00 0.00 H new ATOM 316 N THR A 24 -4.867 -9.310 -1.506 1.00 0.00 N ATOM 317 CA THR A 24 -5.110 -10.043 -2.789 1.00 0.00 C ATOM 318 C THR A 24 -3.818 -10.088 -3.617 1.00 0.00 C ATOM 319 O THR A 24 -3.347 -11.147 -3.986 1.00 0.00 O ATOM 320 CB THR A 24 -6.190 -9.236 -3.524 1.00 0.00 C ATOM 321 OG1 THR A 24 -7.277 -8.978 -2.644 1.00 0.00 O ATOM 322 CG2 THR A 24 -6.691 -10.031 -4.732 1.00 0.00 C ATOM 0 H THR A 24 -5.430 -8.469 -1.378 1.00 0.00 H new ATOM 0 HA THR A 24 -5.424 -11.073 -2.621 1.00 0.00 H new ATOM 0 HB THR A 24 -5.765 -8.291 -3.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.964 -8.461 -3.115 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.458 -9.457 -5.253 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.860 -10.225 -5.410 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.113 -10.978 -4.395 1.00 0.00 H new ATOM 330 N LEU A 25 -3.242 -8.944 -3.904 1.00 0.00 N ATOM 331 CA LEU A 25 -1.977 -8.916 -4.698 1.00 0.00 C ATOM 332 C LEU A 25 -0.775 -8.712 -3.754 1.00 0.00 C ATOM 333 O LEU A 25 -0.568 -9.506 -2.855 1.00 0.00 O ATOM 334 CB LEU A 25 -2.151 -7.751 -5.687 1.00 0.00 C ATOM 335 CG LEU A 25 -2.940 -8.211 -6.926 1.00 0.00 C ATOM 336 CD1 LEU A 25 -2.432 -9.577 -7.404 1.00 0.00 C ATOM 337 CD2 LEU A 25 -4.431 -8.311 -6.586 1.00 0.00 C ATOM 0 H LEU A 25 -3.595 -8.030 -3.622 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.784 -9.846 -5.233 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.674 -6.928 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.174 -7.374 -5.990 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.796 -7.480 -7.722 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.999 -9.890 -8.281 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.376 -9.502 -7.663 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.560 -10.311 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.984 -8.637 -7.467 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.573 -9.032 -5.781 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.798 -7.335 -6.268 1.00 0.00 H new ATOM 349 N LYS A 26 0.020 -7.676 -3.933 1.00 0.00 N ATOM 350 CA LYS A 26 1.192 -7.475 -3.022 1.00 0.00 C ATOM 351 C LYS A 26 1.779 -6.060 -3.175 1.00 0.00 C ATOM 352 O LYS A 26 2.950 -5.896 -3.463 1.00 0.00 O ATOM 353 CB LYS A 26 2.218 -8.533 -3.453 1.00 0.00 C ATOM 354 CG LYS A 26 2.470 -9.508 -2.298 1.00 0.00 C ATOM 355 CD LYS A 26 3.854 -9.252 -1.694 1.00 0.00 C ATOM 356 CE LYS A 26 4.742 -10.483 -1.916 1.00 0.00 C ATOM 357 NZ LYS A 26 5.102 -10.962 -0.551 1.00 0.00 N ATOM 0 H LYS A 26 -0.093 -6.971 -4.662 1.00 0.00 H new ATOM 0 HA LYS A 26 0.909 -7.577 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.852 -9.074 -4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.151 -8.051 -3.745 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.702 -9.387 -1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.404 -10.535 -2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.308 -8.375 -2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.765 -9.042 -0.628 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.212 -11.254 -2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.632 -10.227 -2.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.709 -11.803 -0.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.612 -10.211 -0.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.236 -11.206 -0.029 1.00 0.00 H new ATOM 371 N TYR A 27 0.983 -5.038 -2.967 1.00 0.00 N ATOM 372 CA TYR A 27 1.510 -3.637 -3.082 1.00 0.00 C ATOM 373 C TYR A 27 0.699 -2.686 -2.194 1.00 0.00 C ATOM 374 O TYR A 27 -0.397 -3.002 -1.770 1.00 0.00 O ATOM 375 CB TYR A 27 1.385 -3.248 -4.566 1.00 0.00 C ATOM 376 CG TYR A 27 -0.030 -3.464 -5.065 1.00 0.00 C ATOM 377 CD1 TYR A 27 -1.057 -2.594 -4.676 1.00 0.00 C ATOM 378 CD2 TYR A 27 -0.309 -4.533 -5.924 1.00 0.00 C ATOM 379 CE1 TYR A 27 -2.360 -2.796 -5.145 1.00 0.00 C ATOM 380 CE2 TYR A 27 -1.610 -4.735 -6.392 1.00 0.00 C ATOM 381 CZ TYR A 27 -2.637 -3.866 -6.003 1.00 0.00 C ATOM 382 OH TYR A 27 -3.923 -4.066 -6.465 1.00 0.00 O ATOM 0 H TYR A 27 -0.005 -5.111 -2.724 1.00 0.00 H new ATOM 0 HA TYR A 27 2.546 -3.572 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.665 -2.203 -4.697 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.079 -3.841 -5.161 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.843 -1.768 -4.014 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.483 -5.203 -6.226 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.152 -2.126 -4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.824 -5.561 -7.054 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.942 -4.851 -7.051 1.00 0.00 H new ATOM 392 N CYS A 28 1.234 -1.525 -1.903 1.00 0.00 N ATOM 393 CA CYS A 28 0.494 -0.555 -1.031 1.00 0.00 C ATOM 394 C CYS A 28 -0.653 0.102 -1.805 1.00 0.00 C ATOM 395 O CYS A 28 -0.548 0.362 -2.989 1.00 0.00 O ATOM 396 CB CYS A 28 1.519 0.504 -0.615 1.00 0.00 C ATOM 397 SG CYS A 28 2.959 -0.303 0.123 1.00 0.00 S ATOM 0 H CYS A 28 2.147 -1.207 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 28 0.056 -1.056 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.823 1.091 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.072 1.197 0.098 1.00 0.00 H new ATOM 402 N ALA A 29 -1.742 0.376 -1.138 1.00 0.00 N ATOM 403 CA ALA A 29 -2.903 1.023 -1.814 1.00 0.00 C ATOM 404 C ALA A 29 -3.286 2.303 -1.065 1.00 0.00 C ATOM 405 O ALA A 29 -3.797 2.256 0.040 1.00 0.00 O ATOM 406 CB ALA A 29 -4.031 -0.010 -1.748 1.00 0.00 C ATOM 0 H ALA A 29 -1.878 0.178 -0.147 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.685 1.308 -2.843 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.923 0.394 -2.227 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.722 -0.919 -2.264 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.252 -0.241 -0.706 1.00 0.00 H new ATOM 412 N TRP A 30 -3.030 3.444 -1.655 1.00 0.00 N ATOM 413 CA TRP A 30 -3.368 4.732 -0.975 1.00 0.00 C ATOM 414 C TRP A 30 -4.883 4.866 -0.799 1.00 0.00 C ATOM 415 O TRP A 30 -5.641 4.744 -1.744 1.00 0.00 O ATOM 416 CB TRP A 30 -2.835 5.834 -1.897 1.00 0.00 C ATOM 417 CG TRP A 30 -3.003 7.167 -1.237 1.00 0.00 C ATOM 418 CD1 TRP A 30 -4.125 7.923 -1.282 1.00 0.00 C ATOM 419 CD2 TRP A 30 -2.041 7.911 -0.438 1.00 0.00 C ATOM 420 NE1 TRP A 30 -3.914 9.081 -0.557 1.00 0.00 N ATOM 421 CE2 TRP A 30 -2.642 9.123 -0.019 1.00 0.00 C ATOM 422 CE3 TRP A 30 -0.718 7.656 -0.040 1.00 0.00 C ATOM 423 CZ2 TRP A 30 -1.953 10.047 0.768 1.00 0.00 C ATOM 424 CZ3 TRP A 30 -0.021 8.584 0.752 1.00 0.00 C ATOM 425 CH2 TRP A 30 -0.638 9.776 1.156 1.00 0.00 C ATOM 0 H TRP A 30 -2.602 3.539 -2.576 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.928 4.790 0.021 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.783 5.658 -2.120 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.370 5.817 -2.847 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.037 7.664 -1.800 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -4.612 9.815 -0.434 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.233 6.740 -0.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.433 10.965 1.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.996 8.378 1.051 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.098 10.484 1.767 1.00 0.00 H new ATOM 436 N ASP A 31 -5.326 5.123 0.407 1.00 0.00 N ATOM 437 CA ASP A 31 -6.791 5.276 0.656 1.00 0.00 C ATOM 438 C ASP A 31 -7.071 6.621 1.342 1.00 0.00 C ATOM 439 O ASP A 31 -7.479 6.676 2.488 1.00 0.00 O ATOM 440 CB ASP A 31 -7.168 4.100 1.566 1.00 0.00 C ATOM 441 CG ASP A 31 -8.476 3.473 1.074 1.00 0.00 C ATOM 442 OD1 ASP A 31 -8.407 2.585 0.241 1.00 0.00 O ATOM 443 OD2 ASP A 31 -9.523 3.894 1.538 1.00 0.00 O ATOM 0 H ASP A 31 -4.734 5.233 1.230 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.374 5.269 -0.265 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.372 3.355 1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.281 4.444 2.594 1.00 0.00 H new ATOM 448 N GLY A 32 -6.856 7.708 0.640 1.00 0.00 N ATOM 449 CA GLY A 32 -7.110 9.056 1.233 1.00 0.00 C ATOM 450 C GLY A 32 -8.285 9.727 0.511 1.00 0.00 C ATOM 451 O GLY A 32 -8.312 10.930 0.338 1.00 0.00 O ATOM 0 H GLY A 32 -6.514 7.718 -0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.331 8.960 2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.217 9.675 1.148 1.00 0.00 H new ATOM 455 N THR A 33 -9.255 8.951 0.085 1.00 0.00 N ATOM 456 CA THR A 33 -10.437 9.526 -0.632 1.00 0.00 C ATOM 457 C THR A 33 -11.736 9.007 -0.007 1.00 0.00 C ATOM 458 O THR A 33 -12.663 9.757 0.232 1.00 0.00 O ATOM 459 CB THR A 33 -10.303 9.030 -2.077 1.00 0.00 C ATOM 460 OG1 THR A 33 -9.084 9.507 -2.633 1.00 0.00 O ATOM 461 CG2 THR A 33 -11.478 9.546 -2.912 1.00 0.00 C ATOM 0 H THR A 33 -9.278 7.938 0.205 1.00 0.00 H new ATOM 0 HA THR A 33 -10.467 10.614 -0.574 1.00 0.00 H new ATOM 0 HB THR A 33 -10.306 7.940 -2.083 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.998 9.188 -3.556 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.379 9.191 -3.938 1.00 0.00 H new ATOM 0 HG22 THR A 33 -12.413 9.179 -2.490 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.479 10.636 -2.904 1.00 0.00 H new ATOM 469 N PHE A 34 -11.806 7.727 0.249 1.00 0.00 N ATOM 470 CA PHE A 34 -13.043 7.136 0.852 1.00 0.00 C ATOM 471 C PHE A 34 -12.690 6.210 2.028 1.00 0.00 C ATOM 472 O PHE A 34 -11.512 5.963 2.240 1.00 0.00 O ATOM 473 CB PHE A 34 -13.707 6.343 -0.288 1.00 0.00 C ATOM 474 CG PHE A 34 -12.707 5.393 -0.915 1.00 0.00 C ATOM 475 CD1 PHE A 34 -12.439 4.159 -0.313 1.00 0.00 C ATOM 476 CD2 PHE A 34 -12.044 5.753 -2.098 1.00 0.00 C ATOM 477 CE1 PHE A 34 -11.510 3.285 -0.889 1.00 0.00 C ATOM 478 CE2 PHE A 34 -11.117 4.879 -2.674 1.00 0.00 C ATOM 479 CZ PHE A 34 -10.850 3.645 -2.070 1.00 0.00 C ATOM 480 OXT PHE A 34 -13.606 5.765 2.700 1.00 0.00 O ATOM 0 H PHE A 34 -11.056 7.060 0.066 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.705 7.903 1.254 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.560 5.783 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -14.091 7.029 -1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.949 3.881 0.597 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.250 6.705 -2.564 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -11.302 2.333 -0.423 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -10.607 5.156 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.134 2.970 -2.515 1.00 0.00 H new