USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 12 CYS SG : rot -60:sc= -9.2! USER MOD Single : A 14 THR OG1 : rot 80:sc= 0.00405 USER MOD Single : A 15 THR OG1 : rot 80:sc= 0.117 USER MOD Single : A 18 SER OG : rot 53:sc= 1.23 USER MOD Single : A 19 MET CE :methyl -164:sc= -1.47 (180deg=-1.78) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 127:sc= 0.0539 USER MOD Single : A 34 ASN : amide:sc= -1.94! C(o=-1.9!,f=-5.7!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 36 SER OG : rot 130:sc= -0.868 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.449 -3.650 -2.689 1.00 0.00 N ATOM 81 CA PRO A 9 -10.811 -4.929 -2.102 1.00 0.00 C ATOM 82 C PRO A 9 -10.402 -4.992 -0.629 1.00 0.00 C ATOM 83 O PRO A 9 -9.351 -4.477 -0.250 1.00 0.00 O ATOM 84 CB PRO A 9 -10.106 -5.968 -2.959 1.00 0.00 C ATOM 85 CG PRO A 9 -9.010 -5.222 -3.702 1.00 0.00 C ATOM 86 CD PRO A 9 -9.284 -3.733 -3.565 1.00 0.00 C ATOM 0 HA PRO A 9 -11.888 -5.100 -2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.688 -6.764 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.801 -6.436 -3.656 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.032 -5.470 -3.289 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.995 -5.512 -4.753 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.428 -3.211 -3.137 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.484 -3.276 -4.534 1.00 0.00 H new ATOM 94 N GLU A 10 -11.254 -5.628 0.162 1.00 0.00 N ATOM 95 CA GLU A 10 -10.995 -5.765 1.585 1.00 0.00 C ATOM 96 C GLU A 10 -9.923 -6.829 1.829 1.00 0.00 C ATOM 97 O GLU A 10 -8.906 -6.556 2.464 1.00 0.00 O ATOM 98 CB GLU A 10 -12.279 -6.096 2.347 1.00 0.00 C ATOM 99 CG GLU A 10 -13.240 -4.905 2.345 1.00 0.00 C ATOM 100 CD GLU A 10 -14.635 -5.325 2.811 1.00 0.00 C ATOM 101 OE1 GLU A 10 -15.389 -5.837 1.955 1.00 0.00 O ATOM 102 OE2 GLU A 10 -14.917 -5.125 4.012 1.00 0.00 O ATOM 0 H GLU A 10 -12.124 -6.054 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.625 -4.811 1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.764 -6.960 1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.036 -6.371 3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.855 -4.122 2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.300 -4.483 1.342 1.00 0.00 H new ATOM 109 N ASP A 11 -10.187 -8.019 1.311 1.00 0.00 N ATOM 110 CA ASP A 11 -9.258 -9.126 1.465 1.00 0.00 C ATOM 111 C ASP A 11 -7.831 -8.622 1.243 1.00 0.00 C ATOM 112 O ASP A 11 -6.942 -8.888 2.050 1.00 0.00 O ATOM 113 CB ASP A 11 -9.537 -10.226 0.439 1.00 0.00 C ATOM 114 CG ASP A 11 -10.980 -10.732 0.409 1.00 0.00 C ATOM 115 OD1 ASP A 11 -11.852 -9.935 0.000 1.00 0.00 O ATOM 116 OD2 ASP A 11 -11.178 -11.904 0.795 1.00 0.00 O ATOM 0 H ASP A 11 -11.031 -8.241 0.784 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.379 -9.532 2.469 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.279 -9.852 -0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.877 -11.069 0.644 1.00 0.00 H new ATOM 121 N CYS A 12 -7.656 -7.903 0.144 1.00 0.00 N ATOM 122 CA CYS A 12 -6.351 -7.359 -0.194 1.00 0.00 C ATOM 123 C CYS A 12 -5.802 -6.629 1.033 1.00 0.00 C ATOM 124 O CYS A 12 -4.847 -7.090 1.657 1.00 0.00 O ATOM 125 CB CYS A 12 -6.420 -6.444 -1.419 1.00 0.00 C ATOM 126 SG CYS A 12 -4.828 -5.568 -1.636 1.00 0.00 S ATOM 0 H CYS A 12 -8.395 -7.684 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.675 -8.170 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.646 -7.031 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.228 -5.723 -1.299 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.581 -4.849 -0.581 1.00 0.00 H new ATOM 132 N VAL A 13 -6.428 -5.504 1.343 1.00 0.00 N ATOM 133 CA VAL A 13 -6.013 -4.706 2.484 1.00 0.00 C ATOM 134 C VAL A 13 -5.713 -5.632 3.665 1.00 0.00 C ATOM 135 O VAL A 13 -4.634 -5.565 4.252 1.00 0.00 O ATOM 136 CB VAL A 13 -7.079 -3.656 2.804 1.00 0.00 C ATOM 137 CG1 VAL A 13 -6.711 -2.866 4.062 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.300 -2.720 1.614 1.00 0.00 C ATOM 0 H VAL A 13 -7.220 -5.126 0.824 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.097 -4.161 2.256 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.016 -4.178 2.999 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.485 -2.127 4.267 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.627 -3.548 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.758 -2.360 3.908 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.062 -1.983 1.867 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.367 -2.209 1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.628 -3.300 0.751 1.00 0.00 H new ATOM 148 N THR A 14 -6.687 -6.473 3.979 1.00 0.00 N ATOM 149 CA THR A 14 -6.541 -7.411 5.079 1.00 0.00 C ATOM 150 C THR A 14 -5.187 -8.118 5.001 1.00 0.00 C ATOM 151 O THR A 14 -4.364 -7.994 5.906 1.00 0.00 O ATOM 152 CB THR A 14 -7.731 -8.371 5.044 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.827 -7.584 5.503 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.614 -9.488 6.082 1.00 0.00 C ATOM 0 H THR A 14 -7.581 -6.525 3.491 1.00 0.00 H new ATOM 0 HA THR A 14 -6.549 -6.897 6.040 1.00 0.00 H new ATOM 0 HB THR A 14 -7.814 -8.808 4.049 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.158 -7.025 4.769 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.484 -10.141 6.014 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.710 -10.067 5.893 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.564 -9.053 7.080 1.00 0.00 H new ATOM 162 N THR A 15 -4.997 -8.845 3.909 1.00 0.00 N ATOM 163 CA THR A 15 -3.757 -9.573 3.701 1.00 0.00 C ATOM 164 C THR A 15 -2.556 -8.681 4.018 1.00 0.00 C ATOM 165 O THR A 15 -1.637 -9.097 4.723 1.00 0.00 O ATOM 166 CB THR A 15 -3.757 -10.105 2.266 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.770 -11.106 2.266 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.476 -10.871 1.926 1.00 0.00 C ATOM 0 H THR A 15 -5.681 -8.945 3.159 1.00 0.00 H new ATOM 0 HA THR A 15 -3.678 -10.423 4.379 1.00 0.00 H new ATOM 0 HB THR A 15 -3.879 -9.274 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.650 -10.681 2.188 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.527 -11.227 0.897 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.616 -10.211 2.039 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.371 -11.722 2.599 1.00 0.00 H new ATOM 176 N ILE A 16 -2.601 -7.469 3.483 1.00 0.00 N ATOM 177 CA ILE A 16 -1.527 -6.514 3.701 1.00 0.00 C ATOM 178 C ILE A 16 -1.394 -6.236 5.200 1.00 0.00 C ATOM 179 O ILE A 16 -0.383 -6.579 5.811 1.00 0.00 O ATOM 180 CB ILE A 16 -1.750 -5.256 2.860 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.868 -5.604 1.374 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.655 -4.220 3.121 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.149 -4.353 0.539 1.00 0.00 C ATOM 0 H ILE A 16 -3.364 -7.127 2.899 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.576 -6.928 3.367 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.696 -4.807 3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.946 -6.074 1.032 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.668 -6.330 1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.838 -3.336 2.510 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.662 -3.941 4.175 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.316 -4.644 2.864 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.228 -4.628 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.084 -3.899 0.867 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.335 -3.640 0.667 1.00 0.00 H new ATOM 195 N VAL A 17 -2.429 -5.618 5.749 1.00 0.00 N ATOM 196 CA VAL A 17 -2.441 -5.290 7.164 1.00 0.00 C ATOM 197 C VAL A 17 -2.006 -6.516 7.971 1.00 0.00 C ATOM 198 O VAL A 17 -1.192 -6.404 8.885 1.00 0.00 O ATOM 199 CB VAL A 17 -3.820 -4.766 7.569 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.870 -4.454 9.066 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.205 -3.539 6.740 1.00 0.00 C ATOM 0 H VAL A 17 -3.266 -5.336 5.239 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.730 -4.492 7.377 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.549 -5.550 7.366 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.861 -4.083 9.327 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.660 -5.360 9.634 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.124 -3.696 9.305 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.189 -3.186 7.048 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.471 -2.749 6.897 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.229 -3.807 5.684 1.00 0.00 H new ATOM 211 N SER A 18 -2.570 -7.657 7.602 1.00 0.00 N ATOM 212 CA SER A 18 -2.252 -8.902 8.280 1.00 0.00 C ATOM 213 C SER A 18 -0.736 -9.041 8.434 1.00 0.00 C ATOM 214 O SER A 18 -0.249 -9.436 9.492 1.00 0.00 O ATOM 215 CB SER A 18 -2.820 -10.103 7.522 1.00 0.00 C ATOM 216 OG SER A 18 -4.245 -10.086 7.486 1.00 0.00 O ATOM 0 H SER A 18 -3.245 -7.745 6.842 1.00 0.00 H new ATOM 0 HA SER A 18 -2.711 -8.880 9.268 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.432 -10.106 6.504 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.480 -11.024 7.995 1.00 0.00 H new ATOM 0 HG SER A 18 -4.553 -9.219 7.148 1.00 0.00 H new ATOM 222 N MET A 19 -0.031 -8.708 7.362 1.00 0.00 N ATOM 223 CA MET A 19 1.419 -8.791 7.365 1.00 0.00 C ATOM 224 C MET A 19 2.018 -7.894 8.450 1.00 0.00 C ATOM 225 O MET A 19 3.125 -8.142 8.925 1.00 0.00 O ATOM 226 CB MET A 19 1.958 -8.366 5.997 1.00 0.00 C ATOM 227 CG MET A 19 1.123 -8.973 4.867 1.00 0.00 C ATOM 228 SD MET A 19 2.183 -9.450 3.513 1.00 0.00 S ATOM 229 CE MET A 19 1.393 -8.570 2.176 1.00 0.00 C ATOM 0 H MET A 19 -0.438 -8.380 6.486 1.00 0.00 H new ATOM 0 HA MET A 19 1.704 -9.822 7.574 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.947 -7.279 5.919 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.996 -8.682 5.897 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.576 -9.841 5.234 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.382 -8.251 4.523 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.740 -8.969 1.223 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.312 -8.691 2.249 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.644 -7.511 2.239 1.00 0.00 H new ATOM 239 N GLY A 20 1.259 -6.869 8.811 1.00 0.00 N ATOM 240 CA GLY A 20 1.700 -5.934 9.831 1.00 0.00 C ATOM 241 C GLY A 20 1.945 -4.547 9.234 1.00 0.00 C ATOM 242 O GLY A 20 2.640 -3.724 9.830 1.00 0.00 O ATOM 0 H GLY A 20 0.341 -6.666 8.415 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.949 -5.868 10.618 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.616 -6.301 10.295 1.00 0.00 H new ATOM 246 N PHE A 21 1.361 -4.329 8.065 1.00 0.00 N ATOM 247 CA PHE A 21 1.507 -3.056 7.381 1.00 0.00 C ATOM 248 C PHE A 21 0.446 -2.058 7.848 1.00 0.00 C ATOM 249 O PHE A 21 -0.486 -2.425 8.562 1.00 0.00 O ATOM 250 CB PHE A 21 1.315 -3.326 5.887 1.00 0.00 C ATOM 251 CG PHE A 21 2.498 -4.034 5.225 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.709 -3.419 5.161 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.339 -5.279 4.701 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.808 -4.076 4.546 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.438 -5.937 4.087 1.00 0.00 C ATOM 256 CZ PHE A 21 4.649 -5.321 4.023 1.00 0.00 C ATOM 0 H PHE A 21 0.785 -5.013 7.574 1.00 0.00 H new ATOM 0 HA PHE A 21 2.487 -2.629 7.594 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.419 -3.932 5.750 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.140 -2.379 5.377 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.835 -2.431 5.578 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.377 -5.767 4.752 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.769 -3.587 4.494 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.312 -6.926 3.671 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.485 -5.821 3.556 1.00 0.00 H new ATOM 266 N SER A 22 0.622 -0.814 7.425 1.00 0.00 N ATOM 267 CA SER A 22 -0.309 0.240 7.791 1.00 0.00 C ATOM 268 C SER A 22 -1.512 0.227 6.845 1.00 0.00 C ATOM 269 O SER A 22 -1.372 -0.078 5.662 1.00 0.00 O ATOM 270 CB SER A 22 0.372 1.609 7.765 1.00 0.00 C ATOM 271 OG SER A 22 1.748 1.528 8.124 1.00 0.00 O ATOM 0 H SER A 22 1.396 -0.513 6.832 1.00 0.00 H new ATOM 0 HA SER A 22 -0.653 0.055 8.809 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.282 2.039 6.768 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.142 2.283 8.450 1.00 0.00 H new ATOM 0 HG SER A 22 2.147 2.422 8.094 1.00 0.00 H new ATOM 277 N ARG A 23 -2.666 0.561 7.403 1.00 0.00 N ATOM 278 CA ARG A 23 -3.892 0.592 6.624 1.00 0.00 C ATOM 279 C ARG A 23 -3.736 1.528 5.424 1.00 0.00 C ATOM 280 O ARG A 23 -3.975 1.129 4.285 1.00 0.00 O ATOM 281 CB ARG A 23 -5.074 1.060 7.476 1.00 0.00 C ATOM 282 CG ARG A 23 -6.398 0.852 6.738 1.00 0.00 C ATOM 283 CD ARG A 23 -7.574 0.830 7.717 1.00 0.00 C ATOM 284 NE ARG A 23 -8.248 -0.487 7.670 1.00 0.00 N ATOM 285 CZ ARG A 23 -9.021 -0.971 8.651 1.00 0.00 C ATOM 286 NH1 ARG A 23 -9.222 -0.250 9.762 1.00 0.00 N ATOM 287 NH2 ARG A 23 -9.592 -2.176 8.522 1.00 0.00 N ATOM 0 H ARG A 23 -2.778 0.812 8.385 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.088 -0.422 6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.088 0.511 8.418 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.953 2.115 7.724 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.542 1.650 6.009 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.365 -0.085 6.182 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.220 1.030 8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.282 1.619 7.465 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.115 -1.062 6.838 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.787 0.667 9.861 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.811 -0.618 10.509 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.438 -2.725 7.676 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.181 -2.544 9.269 1.00 0.00 H new ATOM 301 N ASP A 24 -3.335 2.756 5.720 1.00 0.00 N ATOM 302 CA ASP A 24 -3.143 3.751 4.679 1.00 0.00 C ATOM 303 C ASP A 24 -2.276 3.160 3.566 1.00 0.00 C ATOM 304 O ASP A 24 -2.624 3.249 2.390 1.00 0.00 O ATOM 305 CB ASP A 24 -2.430 4.990 5.226 1.00 0.00 C ATOM 306 CG ASP A 24 -1.896 5.951 4.163 1.00 0.00 C ATOM 307 OD1 ASP A 24 -2.740 6.543 3.457 1.00 0.00 O ATOM 308 OD2 ASP A 24 -0.654 6.072 4.080 1.00 0.00 O ATOM 0 H ASP A 24 -3.138 3.084 6.665 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.125 4.036 4.301 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.121 5.533 5.871 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.598 4.666 5.851 1.00 0.00 H new ATOM 313 N GLN A 25 -1.164 2.569 3.977 1.00 0.00 N ATOM 314 CA GLN A 25 -0.244 1.963 3.030 1.00 0.00 C ATOM 315 C GLN A 25 -1.004 1.060 2.056 1.00 0.00 C ATOM 316 O GLN A 25 -0.926 1.245 0.842 1.00 0.00 O ATOM 317 CB GLN A 25 0.856 1.184 3.755 1.00 0.00 C ATOM 318 CG GLN A 25 1.888 2.134 4.365 1.00 0.00 C ATOM 319 CD GLN A 25 3.287 1.851 3.813 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.960 0.913 4.208 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.685 2.712 2.881 1.00 0.00 N ATOM 0 H GLN A 25 -0.879 2.497 4.954 1.00 0.00 H new ATOM 0 HA GLN A 25 0.236 2.758 2.460 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.415 0.569 4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.348 0.507 3.057 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.610 3.166 4.150 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.892 2.025 5.449 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.071 3.475 2.596 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.604 2.609 2.451 1.00 0.00 H new ATOM 330 N ALA A 26 -1.722 0.102 2.624 1.00 0.00 N ATOM 331 CA ALA A 26 -2.496 -0.830 1.821 1.00 0.00 C ATOM 332 C ALA A 26 -3.303 -0.051 0.781 1.00 0.00 C ATOM 333 O ALA A 26 -3.131 -0.252 -0.421 1.00 0.00 O ATOM 334 CB ALA A 26 -3.384 -1.676 2.735 1.00 0.00 C ATOM 0 H ALA A 26 -1.784 -0.049 3.631 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.838 -1.513 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.965 -2.375 2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.760 -2.231 3.436 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.061 -1.025 3.289 1.00 0.00 H new ATOM 340 N LEU A 27 -4.167 0.821 1.280 1.00 0.00 N ATOM 341 CA LEU A 27 -5.002 1.630 0.408 1.00 0.00 C ATOM 342 C LEU A 27 -4.123 2.313 -0.642 1.00 0.00 C ATOM 343 O LEU A 27 -4.345 2.152 -1.841 1.00 0.00 O ATOM 344 CB LEU A 27 -5.847 2.605 1.230 1.00 0.00 C ATOM 345 CG LEU A 27 -7.133 2.034 1.833 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.642 2.916 2.974 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.197 1.822 0.754 1.00 0.00 C ATOM 0 H LEU A 27 -4.307 0.985 2.277 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.713 1.002 -0.129 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.231 2.995 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.111 3.451 0.595 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.906 1.056 2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.556 2.488 3.385 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.885 2.972 3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.848 3.917 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.100 1.416 1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.427 2.775 0.278 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.822 1.124 0.006 1.00 0.00 H new ATOM 359 N LYS A 28 -3.145 3.060 -0.153 1.00 0.00 N ATOM 360 CA LYS A 28 -2.232 3.768 -1.035 1.00 0.00 C ATOM 361 C LYS A 28 -1.678 2.794 -2.077 1.00 0.00 C ATOM 362 O LYS A 28 -1.939 2.941 -3.270 1.00 0.00 O ATOM 363 CB LYS A 28 -1.149 4.481 -0.224 1.00 0.00 C ATOM 364 CG LYS A 28 -1.279 6.001 -0.352 1.00 0.00 C ATOM 365 CD LYS A 28 -0.265 6.556 -1.353 1.00 0.00 C ATOM 366 CE LYS A 28 -0.344 8.082 -1.425 1.00 0.00 C ATOM 367 NZ LYS A 28 -1.030 8.508 -2.665 1.00 0.00 N ATOM 0 H LYS A 28 -2.964 3.191 0.842 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.759 4.552 -1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.226 4.193 0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.164 4.166 -0.570 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.289 6.257 -0.672 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.126 6.466 0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.741 6.254 -1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.453 6.132 -2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.879 8.466 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.660 8.506 -1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.075 9.547 -2.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.503 8.158 -3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.994 8.119 -2.679 1.00 0.00 H new ATOM 381 N ALA A 29 -0.924 1.820 -1.589 1.00 0.00 N ATOM 382 CA ALA A 29 -0.331 0.822 -2.463 1.00 0.00 C ATOM 383 C ALA A 29 -1.348 0.419 -3.532 1.00 0.00 C ATOM 384 O ALA A 29 -1.120 0.632 -4.722 1.00 0.00 O ATOM 385 CB ALA A 29 0.143 -0.370 -1.629 1.00 0.00 C ATOM 0 H ALA A 29 -0.710 1.701 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 29 0.541 1.229 -2.975 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.588 -1.119 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.885 -0.035 -0.905 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.706 -0.807 -1.103 1.00 0.00 H new ATOM 391 N LEU A 30 -2.448 -0.157 -3.070 1.00 0.00 N ATOM 392 CA LEU A 30 -3.501 -0.592 -3.972 1.00 0.00 C ATOM 393 C LEU A 30 -3.702 0.464 -5.061 1.00 0.00 C ATOM 394 O LEU A 30 -3.407 0.218 -6.230 1.00 0.00 O ATOM 395 CB LEU A 30 -4.775 -0.919 -3.190 1.00 0.00 C ATOM 396 CG LEU A 30 -4.869 -2.338 -2.624 1.00 0.00 C ATOM 397 CD1 LEU A 30 -6.004 -2.447 -1.605 1.00 0.00 C ATOM 398 CD2 LEU A 30 -5.005 -3.368 -3.747 1.00 0.00 C ATOM 0 H LEU A 30 -2.633 -0.333 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.216 -1.517 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.862 -0.213 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.631 -0.752 -3.843 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.941 -2.558 -2.096 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.049 -3.465 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.823 -1.754 -0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.950 -2.199 -2.086 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.070 -4.368 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.907 -3.161 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.135 -3.310 -4.401 1.00 0.00 H new ATOM 410 N ARG A 31 -4.202 1.616 -4.639 1.00 0.00 N ATOM 411 CA ARG A 31 -4.446 2.709 -5.564 1.00 0.00 C ATOM 412 C ARG A 31 -3.184 3.009 -6.376 1.00 0.00 C ATOM 413 O ARG A 31 -3.269 3.478 -7.510 1.00 0.00 O ATOM 414 CB ARG A 31 -4.878 3.974 -4.820 1.00 0.00 C ATOM 415 CG ARG A 31 -5.935 4.744 -5.614 1.00 0.00 C ATOM 416 CD ARG A 31 -5.886 6.238 -5.287 1.00 0.00 C ATOM 417 NE ARG A 31 -5.908 7.030 -6.537 1.00 0.00 N ATOM 418 CZ ARG A 31 -4.817 7.335 -7.253 1.00 0.00 C ATOM 419 NH1 ARG A 31 -3.611 6.915 -6.848 1.00 0.00 N ATOM 420 NH2 ARG A 31 -4.932 8.059 -8.375 1.00 0.00 N ATOM 0 H ARG A 31 -4.445 1.816 -3.669 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.249 2.403 -6.234 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.277 3.706 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.011 4.612 -4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.772 4.596 -6.682 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.925 4.350 -5.385 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.735 6.510 -4.660 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.984 6.465 -4.719 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.810 7.365 -6.875 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.523 6.363 -5.995 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.781 7.147 -7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.850 8.378 -8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.101 8.291 -8.920 1.00 0.00 H new ATOM 434 N ALA A 32 -2.044 2.726 -5.764 1.00 0.00 N ATOM 435 CA ALA A 32 -0.767 2.959 -6.416 1.00 0.00 C ATOM 436 C ALA A 32 -0.577 1.935 -7.537 1.00 0.00 C ATOM 437 O ALA A 32 -0.188 2.291 -8.649 1.00 0.00 O ATOM 438 CB ALA A 32 0.355 2.901 -5.377 1.00 0.00 C ATOM 0 H ALA A 32 -1.978 2.337 -4.823 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.742 3.951 -6.868 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.313 3.076 -5.866 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.189 3.667 -4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.363 1.919 -4.904 1.00 0.00 H new ATOM 444 N THR A 33 -0.859 0.683 -7.206 1.00 0.00 N ATOM 445 CA THR A 33 -0.724 -0.394 -8.171 1.00 0.00 C ATOM 446 C THR A 33 -2.079 -0.714 -8.806 1.00 0.00 C ATOM 447 O THR A 33 -2.440 -1.881 -8.952 1.00 0.00 O ATOM 448 CB THR A 33 -0.090 -1.590 -7.459 1.00 0.00 C ATOM 449 OG1 THR A 33 -0.807 -1.684 -6.231 1.00 0.00 O ATOM 450 CG2 THR A 33 1.353 -1.317 -7.028 1.00 0.00 C ATOM 0 H THR A 33 -1.180 0.391 -6.283 1.00 0.00 H new ATOM 0 HA THR A 33 -0.073 -0.106 -8.996 1.00 0.00 H new ATOM 0 HB THR A 33 -0.114 -2.459 -8.117 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.155 -2.594 -6.124 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.756 -2.197 -6.528 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.958 -1.090 -7.906 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.374 -0.469 -6.343 1.00 0.00 H new ATOM 458 N ASN A 34 -2.792 0.343 -9.167 1.00 0.00 N ATOM 459 CA ASN A 34 -4.099 0.189 -9.783 1.00 0.00 C ATOM 460 C ASN A 34 -4.879 -0.903 -9.049 1.00 0.00 C ATOM 461 O ASN A 34 -5.178 -1.949 -9.622 1.00 0.00 O ATOM 462 CB ASN A 34 -3.971 -0.226 -11.250 1.00 0.00 C ATOM 463 CG ASN A 34 -5.346 -0.335 -11.911 1.00 0.00 C ATOM 464 OD1 ASN A 34 -6.357 -0.564 -11.267 1.00 0.00 O ATOM 465 ND2 ASN A 34 -5.329 -0.159 -13.229 1.00 0.00 N ATOM 0 H ASN A 34 -2.489 1.309 -9.045 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.615 1.147 -9.723 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.363 0.503 -11.786 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.454 -1.183 -11.317 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -6.197 -0.213 -13.762 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.448 0.030 -13.707 1.00 0.00 H new ATOM 472 N ASN A 35 -5.185 -0.623 -7.790 1.00 0.00 N ATOM 473 CA ASN A 35 -5.924 -1.569 -6.972 1.00 0.00 C ATOM 474 C ASN A 35 -5.415 -2.984 -7.250 1.00 0.00 C ATOM 475 O ASN A 35 -6.146 -3.817 -7.786 1.00 0.00 O ATOM 476 CB ASN A 35 -7.418 -1.531 -7.299 1.00 0.00 C ATOM 477 CG ASN A 35 -7.966 -0.106 -7.197 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.878 0.689 -8.118 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.535 0.172 -6.027 1.00 0.00 N ATOM 0 H ASN A 35 -4.934 0.245 -7.317 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.777 -1.297 -5.927 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.584 -1.917 -8.305 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.960 -2.183 -6.614 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.931 1.097 -5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -8.575 -0.540 -5.298 1.00 0.00 H new ATOM 486 N SER A 36 -4.166 -3.214 -6.873 1.00 0.00 N ATOM 487 CA SER A 36 -3.551 -4.515 -7.075 1.00 0.00 C ATOM 488 C SER A 36 -2.960 -5.025 -5.759 1.00 0.00 C ATOM 489 O SER A 36 -2.422 -4.246 -4.973 1.00 0.00 O ATOM 490 CB SER A 36 -2.467 -4.450 -8.154 1.00 0.00 C ATOM 491 OG SER A 36 -1.796 -5.697 -8.311 1.00 0.00 O ATOM 0 H SER A 36 -3.563 -2.521 -6.429 1.00 0.00 H new ATOM 0 HA SER A 36 -4.321 -5.209 -7.413 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.917 -4.158 -9.103 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.742 -3.678 -7.894 1.00 0.00 H new ATOM 0 HG SER A 36 -1.777 -5.941 -9.260 1.00 0.00 H new ATOM 497 N LEU A 37 -3.079 -6.329 -5.559 1.00 0.00 N ATOM 498 CA LEU A 37 -2.563 -6.952 -4.352 1.00 0.00 C ATOM 499 C LEU A 37 -1.093 -7.321 -4.562 1.00 0.00 C ATOM 500 O LEU A 37 -0.211 -6.765 -3.909 1.00 0.00 O ATOM 501 CB LEU A 37 -3.442 -8.135 -3.942 1.00 0.00 C ATOM 502 CG LEU A 37 -2.862 -9.061 -2.871 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.721 -8.332 -1.534 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.695 -10.339 -2.742 1.00 0.00 C ATOM 0 H LEU A 37 -3.526 -6.972 -6.213 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.600 -6.253 -3.517 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.395 -7.747 -3.581 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.656 -8.729 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.861 -9.359 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.307 -9.013 -0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.056 -7.477 -1.654 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.700 -7.986 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.261 -10.980 -1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.717 -10.081 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.700 -10.868 -3.695 1.00 0.00 H new ATOM 516 N GLU A 38 -0.875 -8.256 -5.475 1.00 0.00 N ATOM 517 CA GLU A 38 0.473 -8.705 -5.779 1.00 0.00 C ATOM 518 C GLU A 38 1.401 -7.505 -5.976 1.00 0.00 C ATOM 519 O GLU A 38 2.413 -7.379 -5.288 1.00 0.00 O ATOM 520 CB GLU A 38 0.483 -9.614 -7.009 1.00 0.00 C ATOM 521 CG GLU A 38 1.166 -10.948 -6.700 1.00 0.00 C ATOM 522 CD GLU A 38 0.160 -12.100 -6.734 1.00 0.00 C ATOM 523 OE1 GLU A 38 -0.244 -12.467 -7.859 1.00 0.00 O ATOM 524 OE2 GLU A 38 -0.182 -12.588 -5.636 1.00 0.00 O ATOM 0 H GLU A 38 -1.609 -8.715 -6.014 1.00 0.00 H new ATOM 0 HA GLU A 38 0.840 -9.288 -4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.540 -9.793 -7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.002 -9.117 -7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.959 -11.131 -7.425 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.637 -10.901 -5.718 1.00 0.00 H new ATOM 531 N ARG A 39 1.023 -6.654 -6.918 1.00 0.00 N ATOM 532 CA ARG A 39 1.809 -5.468 -7.215 1.00 0.00 C ATOM 533 C ARG A 39 1.998 -4.627 -5.951 1.00 0.00 C ATOM 534 O ARG A 39 3.123 -4.274 -5.599 1.00 0.00 O ATOM 535 CB ARG A 39 1.134 -4.615 -8.290 1.00 0.00 C ATOM 536 CG ARG A 39 1.278 -5.258 -9.671 1.00 0.00 C ATOM 537 CD ARG A 39 1.940 -4.294 -10.658 1.00 0.00 C ATOM 538 NE ARG A 39 3.373 -4.133 -10.324 1.00 0.00 N ATOM 539 CZ ARG A 39 4.197 -3.276 -10.943 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.735 -2.499 -11.932 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.482 -3.197 -10.574 1.00 0.00 N ATOM 0 H ARG A 39 0.183 -6.762 -7.486 1.00 0.00 H new ATOM 0 HA ARG A 39 2.780 -5.798 -7.585 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.078 -4.491 -8.051 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.577 -3.619 -8.301 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.872 -6.168 -9.592 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.296 -5.549 -10.045 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.835 -4.673 -11.675 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.439 -3.326 -10.625 1.00 0.00 H new ATOM 0 HE ARG A 39 3.757 -4.710 -9.576 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.757 -2.560 -12.214 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.362 -1.847 -12.403 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.834 -3.789 -9.822 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.109 -2.545 -11.045 1.00 0.00 H new ATOM 555 N ALA A 40 0.881 -4.331 -5.302 1.00 0.00 N ATOM 556 CA ALA A 40 0.910 -3.539 -4.085 1.00 0.00 C ATOM 557 C ALA A 40 2.080 -3.997 -3.211 1.00 0.00 C ATOM 558 O ALA A 40 3.019 -3.239 -2.977 1.00 0.00 O ATOM 559 CB ALA A 40 -0.436 -3.656 -3.367 1.00 0.00 C ATOM 0 H ALA A 40 -0.050 -4.626 -5.597 1.00 0.00 H new ATOM 0 HA ALA A 40 1.065 -2.485 -4.317 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.414 -3.062 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.229 -3.290 -4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.625 -4.700 -3.116 1.00 0.00 H new ATOM 565 N VAL A 41 1.983 -5.236 -2.751 1.00 0.00 N ATOM 566 CA VAL A 41 3.021 -5.804 -1.908 1.00 0.00 C ATOM 567 C VAL A 41 4.392 -5.407 -2.457 1.00 0.00 C ATOM 568 O VAL A 41 5.328 -5.176 -1.692 1.00 0.00 O ATOM 569 CB VAL A 41 2.836 -7.319 -1.800 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.049 -7.974 -1.135 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.548 -7.663 -1.049 1.00 0.00 C ATOM 0 H VAL A 41 1.202 -5.862 -2.946 1.00 0.00 H new ATOM 0 HA VAL A 41 2.950 -5.408 -0.895 1.00 0.00 H new ATOM 0 HB VAL A 41 2.751 -7.718 -2.811 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.891 -9.051 -1.071 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.942 -7.773 -1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.179 -7.566 -0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.441 -8.746 -0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.590 -7.244 -0.044 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.694 -7.244 -1.581 1.00 0.00 H new ATOM 581 N ASP A 42 4.469 -5.339 -3.778 1.00 0.00 N ATOM 582 CA ASP A 42 5.710 -4.973 -4.438 1.00 0.00 C ATOM 583 C ASP A 42 6.005 -3.495 -4.178 1.00 0.00 C ATOM 584 O ASP A 42 7.115 -3.138 -3.788 1.00 0.00 O ATOM 585 CB ASP A 42 5.611 -5.177 -5.951 1.00 0.00 C ATOM 586 CG ASP A 42 6.907 -5.625 -6.630 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.225 -6.828 -6.507 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.549 -4.755 -7.256 1.00 0.00 O ATOM 0 H ASP A 42 3.691 -5.531 -4.409 1.00 0.00 H new ATOM 0 HA ASP A 42 6.502 -5.607 -4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.838 -5.919 -6.153 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.284 -4.243 -6.408 1.00 0.00 H new ATOM 593 N TRP A 43 4.990 -2.673 -4.406 1.00 0.00 N ATOM 594 CA TRP A 43 5.126 -1.241 -4.202 1.00 0.00 C ATOM 595 C TRP A 43 5.437 -1.002 -2.723 1.00 0.00 C ATOM 596 O TRP A 43 6.166 -0.072 -2.381 1.00 0.00 O ATOM 597 CB TRP A 43 3.876 -0.499 -4.678 1.00 0.00 C ATOM 598 CG TRP A 43 4.022 1.024 -4.685 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.418 1.811 -5.695 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.755 1.918 -3.584 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.426 3.141 -5.327 1.00 0.00 N ATOM 602 CE2 TRP A 43 4.010 3.208 -4.002 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.313 1.646 -2.277 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.853 4.328 -3.176 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.161 2.775 -1.464 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.413 4.081 -1.870 1.00 0.00 C ATOM 0 H TRP A 43 4.070 -2.972 -4.730 1.00 0.00 H new ATOM 0 HA TRP A 43 5.946 -0.842 -4.799 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.628 -0.835 -5.685 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.038 -0.771 -4.036 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.696 1.450 -6.674 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.689 3.930 -5.918 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.107 0.645 -1.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.060 5.328 -3.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.824 2.621 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.270 4.901 -1.181 1.00 0.00 H new ATOM 617 N ILE A 44 4.868 -1.857 -1.886 1.00 0.00 N ATOM 618 CA ILE A 44 5.075 -1.750 -0.452 1.00 0.00 C ATOM 619 C ILE A 44 6.550 -2.006 -0.133 1.00 0.00 C ATOM 620 O ILE A 44 7.277 -1.086 0.237 1.00 0.00 O ATOM 621 CB ILE A 44 4.115 -2.675 0.299 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.699 -2.094 0.319 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.631 -2.975 1.707 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.714 -3.075 0.958 1.00 0.00 C ATOM 0 H ILE A 44 4.264 -2.627 -2.174 1.00 0.00 H new ATOM 0 HA ILE A 44 4.844 -0.742 -0.109 1.00 0.00 H new ATOM 0 HB ILE A 44 4.067 -3.624 -0.235 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.695 -1.156 0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.382 -1.865 -0.698 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.930 -3.634 2.219 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.605 -3.461 1.642 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.727 -2.044 2.265 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.715 -2.638 0.960 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.703 -4.003 0.387 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.021 -3.283 1.983 1.00 0.00 H new ATOM 636 N PHE A 45 6.947 -3.261 -0.290 1.00 0.00 N ATOM 637 CA PHE A 45 8.321 -3.649 -0.023 1.00 0.00 C ATOM 638 C PHE A 45 9.298 -2.579 -0.514 1.00 0.00 C ATOM 639 O PHE A 45 10.215 -2.192 0.209 1.00 0.00 O ATOM 640 CB PHE A 45 8.576 -4.947 -0.793 1.00 0.00 C ATOM 641 CG PHE A 45 8.440 -6.211 0.057 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.321 -6.413 0.802 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.439 -7.134 0.068 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.194 -7.587 1.592 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.313 -8.308 0.857 1.00 0.00 C ATOM 646 CZ PHE A 45 8.193 -8.509 1.602 1.00 0.00 C ATOM 0 H PHE A 45 6.341 -4.021 -0.599 1.00 0.00 H new ATOM 0 HA PHE A 45 8.471 -3.775 1.049 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.877 -5.006 -1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.579 -4.914 -1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.528 -5.680 0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.328 -6.974 -0.524 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.305 -7.747 2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.106 -9.041 0.865 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.097 -9.402 2.202 1.00 0.00 H new ATOM 656 N SER A 46 9.069 -2.131 -1.739 1.00 0.00 N ATOM 657 CA SER A 46 9.918 -1.112 -2.335 1.00 0.00 C ATOM 658 C SER A 46 10.047 0.081 -1.386 1.00 0.00 C ATOM 659 O SER A 46 11.152 0.557 -1.128 1.00 0.00 O ATOM 660 CB SER A 46 9.366 -0.658 -3.688 1.00 0.00 C ATOM 661 OG SER A 46 10.204 -1.060 -4.768 1.00 0.00 O ATOM 0 H SER A 46 8.308 -2.454 -2.336 1.00 0.00 H new ATOM 0 HA SER A 46 10.905 -1.543 -2.502 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.368 -1.072 -3.830 1.00 0.00 H new ATOM 0 HB3 SER A 46 9.264 0.427 -3.692 1.00 0.00 H new ATOM 0 HG SER A 46 9.817 -0.753 -5.614 1.00 0.00 H new