USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot -170:sc= 0.00648 USER MOD Set 1.2: A 58 THR OG1 : rot -82:sc= -0.972 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 10 CYS SG : rot 90:sc= -1.42 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl -163:sc= -0.0166 (180deg=-0.684) USER MOD Single : A 33 SER OG : rot -130:sc= 0.0971 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0281) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.920 -0.519 -0.499 1.00 0.00 N ATOM 74 CA HIS A 9 -8.363 -1.095 0.720 1.00 0.00 C ATOM 75 C HIS A 9 -7.139 -1.950 0.408 1.00 0.00 C ATOM 76 O HIS A 9 -7.253 -3.019 -0.192 1.00 0.00 O ATOM 77 CB HIS A 9 -9.417 -1.938 1.439 1.00 0.00 C ATOM 78 CG HIS A 9 -10.663 -1.177 1.778 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.930 -1.656 1.522 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.830 0.034 2.358 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.823 -0.772 1.928 1.00 0.00 C ATOM 82 NE2 HIS A 9 -12.181 0.263 2.440 1.00 0.00 N ATOM 0 HA HIS A 9 -8.056 -0.276 1.371 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.680 -2.789 0.811 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.986 -2.340 2.356 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.046 0.697 2.694 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.895 -0.877 1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.618 1.097 2.832 1.00 0.00 H new ATOM 91 N CYS A 10 -5.969 -1.470 0.816 1.00 0.00 N ATOM 92 CA CYS A 10 -4.723 -2.190 0.578 1.00 0.00 C ATOM 93 C CYS A 10 -3.984 -2.447 1.888 1.00 0.00 C ATOM 94 O CYS A 10 -4.181 -1.735 2.873 1.00 0.00 O ATOM 95 CB CYS A 10 -3.829 -1.400 -0.379 1.00 0.00 C ATOM 96 SG CYS A 10 -3.203 0.152 0.306 1.00 0.00 S ATOM 0 H CYS A 10 -5.857 -0.586 1.313 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.968 -3.151 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.983 -2.024 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.390 -1.183 -1.288 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.070 -0.064 0.906 1.00 0.00 H new ATOM 102 N VAL A 11 -3.135 -3.469 1.892 1.00 0.00 N ATOM 103 CA VAL A 11 -2.367 -3.821 3.080 1.00 0.00 C ATOM 104 C VAL A 11 -0.905 -4.077 2.734 1.00 0.00 C ATOM 105 O VAL A 11 -0.598 -4.838 1.817 1.00 0.00 O ATOM 106 CB VAL A 11 -2.946 -5.069 3.773 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.367 -4.807 4.246 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.899 -6.267 2.837 1.00 0.00 C ATOM 0 H VAL A 11 -2.961 -4.068 1.085 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.432 -2.973 3.762 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.335 -5.295 4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.759 -5.700 4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.368 -3.978 4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.994 -4.555 3.391 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.312 -7.140 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.486 -6.054 1.943 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.866 -6.467 2.553 1.00 0.00 H new ATOM 118 N ALA A 12 -0.006 -3.437 3.475 1.00 0.00 N ATOM 119 CA ALA A 12 1.424 -3.597 3.248 1.00 0.00 C ATOM 120 C ALA A 12 1.798 -5.069 3.118 1.00 0.00 C ATOM 121 O ALA A 12 1.402 -5.895 3.942 1.00 0.00 O ATOM 122 CB ALA A 12 2.213 -2.947 4.376 1.00 0.00 C ATOM 0 H ALA A 12 -0.244 -2.803 4.238 1.00 0.00 H new ATOM 0 HA ALA A 12 1.676 -3.102 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.280 -3.074 4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.976 -1.884 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.948 -3.417 5.323 1.00 0.00 H new ATOM 128 N ILE A 13 2.562 -5.392 2.080 1.00 0.00 N ATOM 129 CA ILE A 13 2.989 -6.765 1.844 1.00 0.00 C ATOM 130 C ILE A 13 4.322 -7.052 2.527 1.00 0.00 C ATOM 131 O ILE A 13 4.500 -8.100 3.149 1.00 0.00 O ATOM 132 CB ILE A 13 3.122 -7.062 0.338 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.906 -6.526 -0.419 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.281 -8.557 0.106 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.985 -6.734 -1.915 1.00 0.00 C ATOM 0 H ILE A 13 2.898 -4.721 1.389 1.00 0.00 H new ATOM 0 HA ILE A 13 2.220 -7.412 2.267 1.00 0.00 H new ATOM 0 HB ILE A 13 4.012 -6.559 -0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.008 -7.014 -0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.801 -5.461 -0.214 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.374 -8.752 -0.962 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.175 -8.912 0.618 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.408 -9.081 0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.089 -6.330 -2.386 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.864 -6.223 -2.308 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.059 -7.800 -2.131 1.00 0.00 H new ATOM 147 N TYR A 14 5.255 -6.114 2.408 1.00 0.00 N ATOM 148 CA TYR A 14 6.572 -6.266 3.014 1.00 0.00 C ATOM 149 C TYR A 14 6.991 -4.988 3.734 1.00 0.00 C ATOM 150 O TYR A 14 6.736 -3.881 3.258 1.00 0.00 O ATOM 151 CB TYR A 14 7.608 -6.627 1.948 1.00 0.00 C ATOM 152 CG TYR A 14 7.102 -7.616 0.922 1.00 0.00 C ATOM 153 CD1 TYR A 14 7.004 -8.969 1.221 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.720 -7.196 -0.347 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.543 -9.876 0.286 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.256 -8.096 -1.287 1.00 0.00 C ATOM 157 CZ TYR A 14 6.170 -9.434 -0.966 1.00 0.00 C ATOM 158 OH TYR A 14 5.709 -10.334 -1.899 1.00 0.00 O ATOM 0 H TYR A 14 5.124 -5.241 1.898 1.00 0.00 H new ATOM 0 HA TYR A 14 6.517 -7.072 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.924 -5.717 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.490 -7.042 2.436 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.293 -9.318 2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.787 -6.149 -0.602 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.475 -10.925 0.534 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.962 -7.753 -2.268 1.00 0.00 H new ATOM 0 HH TYR A 14 5.488 -9.861 -2.728 1.00 0.00 H new ATOM 168 N HIS A 15 7.637 -5.149 4.884 1.00 0.00 N ATOM 169 CA HIS A 15 8.094 -4.009 5.671 1.00 0.00 C ATOM 170 C HIS A 15 8.826 -3.000 4.791 1.00 0.00 C ATOM 171 O HIS A 15 9.886 -3.297 4.239 1.00 0.00 O ATOM 172 CB HIS A 15 9.010 -4.477 6.802 1.00 0.00 C ATOM 173 CG HIS A 15 9.138 -3.487 7.918 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.272 -2.730 8.127 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.265 -3.129 8.889 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.092 -1.952 9.178 1.00 0.00 C ATOM 177 NE2 HIS A 15 8.882 -2.174 9.659 1.00 0.00 N ATOM 0 H HIS A 15 7.856 -6.058 5.292 1.00 0.00 H new ATOM 0 HA HIS A 15 7.219 -3.522 6.101 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.628 -5.416 7.203 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.000 -4.683 6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.269 -3.521 9.031 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.812 -1.253 9.577 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.472 -1.711 10.471 1.00 0.00 H new ATOM 186 N PHE A 16 8.255 -1.808 4.665 1.00 0.00 N ATOM 187 CA PHE A 16 8.852 -0.755 3.851 1.00 0.00 C ATOM 188 C PHE A 16 9.162 0.477 4.697 1.00 0.00 C ATOM 189 O PHE A 16 8.284 1.017 5.369 1.00 0.00 O ATOM 190 CB PHE A 16 7.916 -0.377 2.702 1.00 0.00 C ATOM 191 CG PHE A 16 8.427 0.758 1.862 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.141 2.071 2.199 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.195 0.513 0.734 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.610 3.118 1.427 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.666 1.555 -0.041 1.00 0.00 C ATOM 196 CZ PHE A 16 9.374 2.859 0.307 1.00 0.00 C ATOM 0 H PHE A 16 7.379 -1.546 5.116 1.00 0.00 H new ATOM 0 HA PHE A 16 9.787 -1.135 3.439 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.763 -1.249 2.066 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.943 -0.106 3.111 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.545 2.279 3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.428 -0.505 0.458 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.379 4.137 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.262 1.350 -0.918 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.743 3.675 -0.296 1.00 0.00 H new ATOM 206 N GLU A 17 10.417 0.914 4.657 1.00 0.00 N ATOM 207 CA GLU A 17 10.843 2.081 5.420 1.00 0.00 C ATOM 208 C GLU A 17 11.162 3.251 4.494 1.00 0.00 C ATOM 209 O GLU A 17 12.229 3.300 3.884 1.00 0.00 O ATOM 210 CB GLU A 17 12.068 1.742 6.272 1.00 0.00 C ATOM 211 CG GLU A 17 12.574 2.909 7.103 1.00 0.00 C ATOM 212 CD GLU A 17 11.922 2.978 8.470 1.00 0.00 C ATOM 213 OE1 GLU A 17 12.326 2.203 9.361 1.00 0.00 O ATOM 214 OE2 GLU A 17 11.006 3.809 8.648 1.00 0.00 O ATOM 0 H GLU A 17 11.155 0.478 4.105 1.00 0.00 H new ATOM 0 HA GLU A 17 10.023 2.373 6.076 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.820 0.914 6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.870 1.397 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.654 2.823 7.224 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.386 3.840 6.568 1.00 0.00 H new ATOM 286 N ILE A 24 6.779 7.173 2.847 1.00 0.00 N ATOM 287 CA ILE A 24 6.213 6.742 4.120 1.00 0.00 C ATOM 288 C ILE A 24 6.524 5.274 4.390 1.00 0.00 C ATOM 289 O ILE A 24 6.676 4.480 3.462 1.00 0.00 O ATOM 290 CB ILE A 24 4.687 6.947 4.156 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.086 6.248 5.377 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.053 6.427 2.875 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.686 6.714 5.711 1.00 0.00 C ATOM 0 HA ILE A 24 6.672 7.357 4.894 1.00 0.00 H new ATOM 0 HB ILE A 24 4.480 8.014 4.233 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.070 5.173 5.199 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.732 6.419 6.238 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.974 6.579 2.915 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.464 6.966 2.021 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.266 5.363 2.769 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.323 6.176 6.587 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.699 7.783 5.921 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.026 6.518 4.866 1.00 0.00 H new ATOM 305 N SER A 25 6.616 4.920 5.668 1.00 0.00 N ATOM 306 CA SER A 25 6.911 3.547 6.062 1.00 0.00 C ATOM 307 C SER A 25 5.640 2.820 6.489 1.00 0.00 C ATOM 308 O SER A 25 4.732 3.420 7.064 1.00 0.00 O ATOM 309 CB SER A 25 7.931 3.529 7.202 1.00 0.00 C ATOM 310 OG SER A 25 7.521 4.371 8.266 1.00 0.00 O ATOM 0 H SER A 25 6.491 5.565 6.448 1.00 0.00 H new ATOM 0 HA SER A 25 7.332 3.030 5.200 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.055 2.510 7.568 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.903 3.854 6.830 1.00 0.00 H new ATOM 0 HG SER A 25 8.189 4.341 8.983 1.00 0.00 H new ATOM 316 N MET A 26 5.583 1.523 6.204 1.00 0.00 N ATOM 317 CA MET A 26 4.424 0.712 6.560 1.00 0.00 C ATOM 318 C MET A 26 4.857 -0.619 7.166 1.00 0.00 C ATOM 319 O MET A 26 5.988 -1.063 6.967 1.00 0.00 O ATOM 320 CB MET A 26 3.550 0.466 5.329 1.00 0.00 C ATOM 321 CG MET A 26 4.342 0.330 4.039 1.00 0.00 C ATOM 322 SD MET A 26 3.326 0.584 2.571 1.00 0.00 S ATOM 323 CE MET A 26 4.042 -0.618 1.452 1.00 0.00 C ATOM 0 H MET A 26 6.326 1.011 5.728 1.00 0.00 H new ATOM 0 HA MET A 26 3.844 1.258 7.305 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.965 -0.441 5.484 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.842 1.288 5.226 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.158 1.052 4.041 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.793 -0.661 3.997 1.00 0.00 H new ATOM 0 HE1 MET A 26 3.742 -0.387 0.430 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.129 -0.584 1.528 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.691 -1.616 1.716 1.00 0.00 H new ATOM 333 N ALA A 27 3.951 -1.251 7.904 1.00 0.00 N ATOM 334 CA ALA A 27 4.239 -2.532 8.537 1.00 0.00 C ATOM 335 C ALA A 27 3.704 -3.690 7.701 1.00 0.00 C ATOM 336 O ALA A 27 2.758 -3.525 6.931 1.00 0.00 O ATOM 337 CB ALA A 27 3.649 -2.574 9.938 1.00 0.00 C ATOM 0 H ALA A 27 3.011 -0.897 8.078 1.00 0.00 H new ATOM 0 HA ALA A 27 5.321 -2.638 8.608 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.872 -3.537 10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.083 -1.775 10.540 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.569 -2.440 9.882 1.00 0.00 H new ATOM 343 N GLU A 28 4.316 -4.860 7.858 1.00 0.00 N ATOM 344 CA GLU A 28 3.900 -6.044 7.115 1.00 0.00 C ATOM 345 C GLU A 28 2.495 -6.476 7.523 1.00 0.00 C ATOM 346 O GLU A 28 2.272 -6.918 8.649 1.00 0.00 O ATOM 347 CB GLU A 28 4.886 -7.191 7.347 1.00 0.00 C ATOM 348 CG GLU A 28 4.826 -8.270 6.280 1.00 0.00 C ATOM 349 CD GLU A 28 6.019 -9.205 6.327 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.151 -8.735 6.091 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.819 -10.407 6.601 1.00 0.00 O ATOM 0 H GLU A 28 5.100 -5.013 8.492 1.00 0.00 H new ATOM 0 HA GLU A 28 3.890 -5.792 6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.898 -6.787 7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.684 -7.641 8.319 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.911 -8.849 6.405 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.775 -7.801 5.297 1.00 0.00 H new ATOM 358 N GLY A 29 1.549 -6.344 6.598 1.00 0.00 N ATOM 359 CA GLY A 29 0.177 -6.725 6.880 1.00 0.00 C ATOM 360 C GLY A 29 -0.576 -5.654 7.644 1.00 0.00 C ATOM 361 O GLY A 29 -1.382 -5.960 8.522 1.00 0.00 O ATOM 0 H GLY A 29 1.708 -5.980 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.340 -6.930 5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.171 -7.650 7.456 1.00 0.00 H new ATOM 365 N GLU A 30 -0.313 -4.394 7.310 1.00 0.00 N ATOM 366 CA GLU A 30 -0.971 -3.275 7.973 1.00 0.00 C ATOM 367 C GLU A 30 -2.014 -2.638 7.060 1.00 0.00 C ATOM 368 O GLU A 30 -1.764 -2.417 5.874 1.00 0.00 O ATOM 369 CB GLU A 30 0.061 -2.227 8.397 1.00 0.00 C ATOM 370 CG GLU A 30 -0.556 -0.976 9.001 1.00 0.00 C ATOM 371 CD GLU A 30 0.487 0.012 9.487 1.00 0.00 C ATOM 372 OE1 GLU A 30 1.616 -0.421 9.798 1.00 0.00 O ATOM 373 OE2 GLU A 30 0.174 1.219 9.554 1.00 0.00 O ATOM 0 H GLU A 30 0.351 -4.123 6.584 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.476 -3.657 8.860 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.742 -2.672 9.122 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.658 -1.945 7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.190 -0.493 8.258 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.200 -1.259 9.834 1.00 0.00 H new ATOM 380 N ASP A 31 -3.182 -2.345 7.620 1.00 0.00 N ATOM 381 CA ASP A 31 -4.264 -1.733 6.857 1.00 0.00 C ATOM 382 C ASP A 31 -3.955 -0.269 6.555 1.00 0.00 C ATOM 383 O ASP A 31 -3.529 0.480 7.434 1.00 0.00 O ATOM 384 CB ASP A 31 -5.582 -1.841 7.624 1.00 0.00 C ATOM 385 CG ASP A 31 -5.555 -1.077 8.933 1.00 0.00 C ATOM 386 OD1 ASP A 31 -5.006 -1.610 9.919 1.00 0.00 O ATOM 387 OD2 ASP A 31 -6.085 0.054 8.971 1.00 0.00 O ATOM 0 H ASP A 31 -3.404 -2.521 8.600 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.358 -2.269 5.912 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.393 -1.462 7.002 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.798 -2.891 7.824 1.00 0.00 H new ATOM 392 N LEU A 32 -4.173 0.130 5.307 1.00 0.00 N ATOM 393 CA LEU A 32 -3.917 1.504 4.888 1.00 0.00 C ATOM 394 C LEU A 32 -5.084 2.050 4.071 1.00 0.00 C ATOM 395 O LEU A 32 -5.929 1.293 3.595 1.00 0.00 O ATOM 396 CB LEU A 32 -2.627 1.577 4.069 1.00 0.00 C ATOM 397 CG LEU A 32 -1.383 0.974 4.722 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.331 0.654 3.671 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.819 1.921 5.772 1.00 0.00 C ATOM 0 H LEU A 32 -4.526 -0.478 4.568 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.806 2.116 5.783 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.795 1.072 3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.423 2.623 3.842 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.669 0.045 5.215 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.547 0.226 4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.737 -0.061 2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.048 1.568 3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.066 1.475 6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.548 2.866 5.302 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.570 2.100 6.541 1.00 0.00 H new ATOM 411 N SER A 33 -5.121 3.369 3.911 1.00 0.00 N ATOM 412 CA SER A 33 -6.184 4.017 3.152 1.00 0.00 C ATOM 413 C SER A 33 -5.674 4.486 1.793 1.00 0.00 C ATOM 414 O SER A 33 -4.955 5.482 1.696 1.00 0.00 O ATOM 415 CB SER A 33 -6.747 5.205 3.935 1.00 0.00 C ATOM 416 OG SER A 33 -7.793 4.796 4.799 1.00 0.00 O ATOM 0 H SER A 33 -4.427 4.010 4.297 1.00 0.00 H new ATOM 0 HA SER A 33 -6.978 3.287 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.952 5.671 4.517 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.118 5.959 3.241 1.00 0.00 H new ATOM 0 HG SER A 33 -8.570 5.379 4.671 1.00 0.00 H new ATOM 422 N LEU A 34 -6.049 3.761 0.745 1.00 0.00 N ATOM 423 CA LEU A 34 -5.631 4.101 -0.611 1.00 0.00 C ATOM 424 C LEU A 34 -6.149 5.478 -1.011 1.00 0.00 C ATOM 425 O LEU A 34 -7.337 5.650 -1.284 1.00 0.00 O ATOM 426 CB LEU A 34 -6.132 3.047 -1.600 1.00 0.00 C ATOM 427 CG LEU A 34 -5.295 2.863 -2.866 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.420 4.080 -3.770 1.00 0.00 C ATOM 429 CD2 LEU A 34 -3.837 2.609 -2.510 1.00 0.00 C ATOM 0 H LEU A 34 -6.642 2.934 0.808 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.541 4.123 -0.634 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.187 2.089 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.148 3.309 -1.895 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.673 1.994 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.818 3.931 -4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.464 4.217 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.069 4.965 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.256 2.480 -3.424 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.446 3.458 -1.948 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.763 1.707 -1.903 1.00 0.00 H new ATOM 441 N MET A 35 -5.250 6.456 -1.047 1.00 0.00 N ATOM 442 CA MET A 35 -5.616 7.818 -1.418 1.00 0.00 C ATOM 443 C MET A 35 -5.432 8.042 -2.915 1.00 0.00 C ATOM 444 O MET A 35 -6.370 8.424 -3.614 1.00 0.00 O ATOM 445 CB MET A 35 -4.776 8.827 -0.632 1.00 0.00 C ATOM 446 CG MET A 35 -5.323 9.125 0.754 1.00 0.00 C ATOM 447 SD MET A 35 -6.901 9.996 0.705 1.00 0.00 S ATOM 448 CE MET A 35 -6.347 11.699 0.670 1.00 0.00 C ATOM 0 H MET A 35 -4.263 6.331 -0.824 1.00 0.00 H new ATOM 0 HA MET A 35 -6.668 7.964 -1.174 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.759 8.446 -0.538 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.717 9.757 -1.198 1.00 0.00 H new ATOM 0 HG2 MET A 35 -5.445 8.190 1.301 1.00 0.00 H new ATOM 0 HG3 MET A 35 -4.598 9.724 1.305 1.00 0.00 H new ATOM 0 HE1 MET A 35 -7.211 12.362 0.638 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.761 11.909 1.565 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.731 11.863 -0.214 1.00 0.00 H new ATOM 458 N GLU A 36 -4.218 7.801 -3.400 1.00 0.00 N ATOM 459 CA GLU A 36 -3.912 7.978 -4.815 1.00 0.00 C ATOM 460 C GLU A 36 -3.530 6.648 -5.459 1.00 0.00 C ATOM 461 O GLU A 36 -2.914 5.793 -4.823 1.00 0.00 O ATOM 462 CB GLU A 36 -2.777 8.988 -4.992 1.00 0.00 C ATOM 463 CG GLU A 36 -3.243 10.434 -4.993 1.00 0.00 C ATOM 464 CD GLU A 36 -3.748 10.883 -6.351 1.00 0.00 C ATOM 465 OE1 GLU A 36 -4.233 10.024 -7.116 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.658 12.092 -6.647 1.00 0.00 O ATOM 0 H GLU A 36 -3.431 7.483 -2.835 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.806 8.358 -5.309 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.051 8.850 -4.191 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.261 8.781 -5.929 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.036 10.557 -4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.419 11.078 -4.685 1.00 0.00 H new ATOM 473 N GLU A 37 -3.901 6.483 -6.725 1.00 0.00 N ATOM 474 CA GLU A 37 -3.598 5.257 -7.455 1.00 0.00 C ATOM 475 C GLU A 37 -2.406 5.459 -8.387 1.00 0.00 C ATOM 476 O GLU A 37 -2.148 6.570 -8.850 1.00 0.00 O ATOM 477 CB GLU A 37 -4.817 4.802 -8.260 1.00 0.00 C ATOM 478 CG GLU A 37 -5.712 3.828 -7.510 1.00 0.00 C ATOM 479 CD GLU A 37 -6.879 3.346 -8.349 1.00 0.00 C ATOM 480 OE1 GLU A 37 -7.711 4.188 -8.747 1.00 0.00 O ATOM 481 OE2 GLU A 37 -6.962 2.127 -8.606 1.00 0.00 O ATOM 0 H GLU A 37 -4.411 7.182 -7.266 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.343 4.486 -6.728 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.403 5.677 -8.543 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.478 4.333 -9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.121 2.970 -7.189 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.091 4.309 -6.608 1.00 0.00 H new ATOM 488 N ASP A 38 -1.684 4.377 -8.656 1.00 0.00 N ATOM 489 CA ASP A 38 -0.520 4.434 -9.533 1.00 0.00 C ATOM 490 C ASP A 38 -0.900 4.071 -10.965 1.00 0.00 C ATOM 491 O ASP A 38 -1.456 3.002 -11.220 1.00 0.00 O ATOM 492 CB ASP A 38 0.573 3.491 -9.027 1.00 0.00 C ATOM 493 CG ASP A 38 0.468 2.105 -9.634 1.00 0.00 C ATOM 494 OD1 ASP A 38 -0.473 1.368 -9.271 1.00 0.00 O ATOM 495 OD2 ASP A 38 1.326 1.759 -10.472 1.00 0.00 O ATOM 0 H ASP A 38 -1.884 3.450 -8.280 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.140 5.455 -9.525 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.550 3.914 -9.260 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.509 3.415 -7.942 1.00 0.00 H new ATOM 500 N LYS A 39 -0.597 4.968 -11.898 1.00 0.00 N ATOM 501 CA LYS A 39 -0.906 4.743 -13.305 1.00 0.00 C ATOM 502 C LYS A 39 0.366 4.489 -14.107 1.00 0.00 C ATOM 503 O LYS A 39 1.036 5.426 -14.540 1.00 0.00 O ATOM 504 CB LYS A 39 -1.654 5.947 -13.882 1.00 0.00 C ATOM 505 CG LYS A 39 -0.856 7.238 -13.838 1.00 0.00 C ATOM 506 CD LYS A 39 -1.764 8.452 -13.733 1.00 0.00 C ATOM 507 CE LYS A 39 -0.963 9.741 -13.645 1.00 0.00 C ATOM 508 NZ LYS A 39 -0.287 9.886 -12.326 1.00 0.00 N ATOM 0 H LYS A 39 -0.138 5.858 -11.705 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.541 3.860 -13.376 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.926 5.733 -14.916 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.583 6.085 -13.329 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.175 7.217 -12.987 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.242 7.318 -14.735 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.423 8.491 -14.600 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.400 8.357 -12.853 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.217 9.760 -14.439 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.625 10.591 -13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.150 10.828 -12.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.986 9.775 -11.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.448 9.156 -12.231 1.00 0.00 H new ATOM 522 N GLY A 40 0.692 3.215 -14.304 1.00 0.00 N ATOM 523 CA GLY A 40 1.882 2.861 -15.056 1.00 0.00 C ATOM 524 C GLY A 40 3.146 3.428 -14.440 1.00 0.00 C ATOM 525 O GLY A 40 4.198 3.455 -15.080 1.00 0.00 O ATOM 0 H GLY A 40 0.153 2.422 -13.956 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.964 1.775 -15.112 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.784 3.226 -16.078 1.00 0.00 H new ATOM 529 N ASP A 41 3.044 3.883 -13.196 1.00 0.00 N ATOM 530 CA ASP A 41 4.188 4.453 -12.494 1.00 0.00 C ATOM 531 C ASP A 41 4.705 3.492 -11.428 1.00 0.00 C ATOM 532 O ASP A 41 5.912 3.373 -11.218 1.00 0.00 O ATOM 533 CB ASP A 41 3.807 5.788 -11.853 1.00 0.00 C ATOM 534 CG ASP A 41 3.488 6.854 -12.882 1.00 0.00 C ATOM 535 OD1 ASP A 41 4.377 7.175 -13.699 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.350 7.369 -12.871 1.00 0.00 O ATOM 0 H ASP A 41 2.181 3.868 -12.653 1.00 0.00 H new ATOM 0 HA ASP A 41 4.982 4.622 -13.221 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.943 5.643 -11.205 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.626 6.131 -11.221 1.00 0.00 H new ATOM 541 N GLY A 42 3.783 2.808 -10.758 1.00 0.00 N ATOM 542 CA GLY A 42 4.165 1.867 -9.721 1.00 0.00 C ATOM 543 C GLY A 42 4.220 2.508 -8.348 1.00 0.00 C ATOM 544 O GLY A 42 4.541 1.847 -7.360 1.00 0.00 O ATOM 0 H GLY A 42 2.778 2.889 -10.915 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.454 1.041 -9.705 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.140 1.444 -9.960 1.00 0.00 H new ATOM 548 N TRP A 43 3.909 3.797 -8.287 1.00 0.00 N ATOM 549 CA TRP A 43 3.927 4.528 -7.024 1.00 0.00 C ATOM 550 C TRP A 43 2.509 4.792 -6.529 1.00 0.00 C ATOM 551 O TRP A 43 1.728 5.480 -7.187 1.00 0.00 O ATOM 552 CB TRP A 43 4.678 5.850 -7.187 1.00 0.00 C ATOM 553 CG TRP A 43 6.162 5.680 -7.303 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.923 5.857 -8.424 1.00 0.00 C ATOM 555 CD2 TRP A 43 7.065 5.297 -6.260 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.244 5.607 -8.139 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.357 5.262 -6.819 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.907 4.981 -4.908 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.482 4.924 -6.072 1.00 0.00 C ATOM 560 CZ3 TRP A 43 8.025 4.645 -4.167 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.299 4.620 -4.750 1.00 0.00 C ATOM 0 H TRP A 43 3.641 4.358 -9.096 1.00 0.00 H new ATOM 0 HA TRP A 43 4.442 3.915 -6.285 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.308 6.363 -8.075 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.459 6.492 -6.334 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.543 6.150 -9.391 1.00 0.00 H new ATOM 0 HE1 TRP A 43 9.015 5.669 -8.803 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.929 4.999 -4.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.465 4.902 -6.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.915 4.398 -3.122 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.153 4.356 -4.144 1.00 0.00 H new ATOM 572 N THR A 44 2.182 4.242 -5.363 1.00 0.00 N ATOM 573 CA THR A 44 0.858 4.417 -4.780 1.00 0.00 C ATOM 574 C THR A 44 0.944 5.075 -3.408 1.00 0.00 C ATOM 575 O THR A 44 1.731 4.659 -2.558 1.00 0.00 O ATOM 576 CB THR A 44 0.120 3.071 -4.646 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.003 2.450 -5.930 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.260 3.269 -4.038 1.00 0.00 C ATOM 0 H THR A 44 2.817 3.672 -4.804 1.00 0.00 H new ATOM 0 HA THR A 44 0.298 5.064 -5.456 1.00 0.00 H new ATOM 0 HB THR A 44 0.701 2.427 -3.986 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.605 1.680 -5.864 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.762 2.305 -3.953 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.161 3.715 -3.048 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.847 3.929 -4.676 1.00 0.00 H new ATOM 586 N ARG A 45 0.131 6.105 -3.198 1.00 0.00 N ATOM 587 CA ARG A 45 0.116 6.821 -1.928 1.00 0.00 C ATOM 588 C ARG A 45 -1.019 6.325 -1.038 1.00 0.00 C ATOM 589 O ARG A 45 -2.149 6.150 -1.494 1.00 0.00 O ATOM 590 CB ARG A 45 -0.029 8.325 -2.168 1.00 0.00 C ATOM 591 CG ARG A 45 0.232 9.167 -0.930 1.00 0.00 C ATOM 592 CD ARG A 45 0.189 10.653 -1.248 1.00 0.00 C ATOM 593 NE ARG A 45 0.004 11.465 -0.048 1.00 0.00 N ATOM 594 CZ ARG A 45 -0.512 12.689 -0.061 1.00 0.00 C ATOM 595 NH1 ARG A 45 -0.893 13.239 -1.205 1.00 0.00 N ATOM 596 NH2 ARG A 45 -0.647 13.364 1.073 1.00 0.00 N ATOM 0 H ARG A 45 -0.526 6.463 -3.891 1.00 0.00 H new ATOM 0 HA ARG A 45 1.062 6.631 -1.421 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.662 8.627 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.036 8.531 -2.532 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.512 8.935 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.206 8.911 -0.513 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.115 10.944 -1.744 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.623 10.850 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 45 0.287 11.071 0.849 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.790 12.722 -2.078 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.289 14.179 -1.212 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.355 12.943 1.955 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.043 14.304 1.063 1.00 0.00 H new ATOM 610 N VAL A 46 -0.710 6.099 0.236 1.00 0.00 N ATOM 611 CA VAL A 46 -1.704 5.624 1.191 1.00 0.00 C ATOM 612 C VAL A 46 -1.647 6.424 2.487 1.00 0.00 C ATOM 613 O VAL A 46 -0.630 7.041 2.803 1.00 0.00 O ATOM 614 CB VAL A 46 -1.504 4.131 1.512 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.714 3.283 0.267 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.122 3.894 2.102 1.00 0.00 C ATOM 0 H VAL A 46 0.221 6.237 0.630 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.681 5.761 0.727 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.246 3.834 2.253 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.568 2.231 0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.727 3.431 -0.107 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.997 3.578 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.002 2.834 2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.638 4.207 1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.015 4.471 3.020 1.00 0.00 H new ATOM 626 N ARG A 47 -2.746 6.408 3.235 1.00 0.00 N ATOM 627 CA ARG A 47 -2.821 7.133 4.497 1.00 0.00 C ATOM 628 C ARG A 47 -2.866 6.167 5.677 1.00 0.00 C ATOM 629 O ARG A 47 -3.508 5.118 5.610 1.00 0.00 O ATOM 630 CB ARG A 47 -4.055 8.037 4.518 1.00 0.00 C ATOM 631 CG ARG A 47 -4.220 8.812 5.815 1.00 0.00 C ATOM 632 CD ARG A 47 -5.685 9.085 6.118 1.00 0.00 C ATOM 633 NE ARG A 47 -6.434 7.853 6.353 1.00 0.00 N ATOM 634 CZ ARG A 47 -7.675 7.826 6.826 1.00 0.00 C ATOM 635 NH1 ARG A 47 -8.303 8.958 7.112 1.00 0.00 N ATOM 636 NH2 ARG A 47 -8.290 6.666 7.013 1.00 0.00 N ATOM 0 H ARG A 47 -3.596 5.901 2.988 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.926 7.749 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.993 8.742 3.689 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.944 7.428 4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.776 8.248 6.636 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.679 9.756 5.747 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.760 9.728 6.995 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.132 9.628 5.285 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.979 6.965 6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.833 9.852 6.969 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.256 8.935 7.475 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.810 5.793 6.794 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.243 6.647 7.376 1.00 0.00 H new ATOM 650 N ARG A 48 -2.179 6.527 6.757 1.00 0.00 N ATOM 651 CA ARG A 48 -2.139 5.691 7.950 1.00 0.00 C ATOM 652 C ARG A 48 -3.007 6.281 9.057 1.00 0.00 C ATOM 653 O ARG A 48 -3.384 7.453 9.008 1.00 0.00 O ATOM 654 CB ARG A 48 -0.699 5.538 8.444 1.00 0.00 C ATOM 655 CG ARG A 48 0.129 4.569 7.616 1.00 0.00 C ATOM 656 CD ARG A 48 1.613 4.702 7.922 1.00 0.00 C ATOM 657 NE ARG A 48 2.001 3.925 9.096 1.00 0.00 N ATOM 658 CZ ARG A 48 3.212 3.970 9.640 1.00 0.00 C ATOM 659 NH1 ARG A 48 4.148 4.752 9.118 1.00 0.00 N ATOM 660 NH2 ARG A 48 3.489 3.233 10.708 1.00 0.00 N ATOM 0 H ARG A 48 -1.643 7.392 6.830 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.532 4.709 7.688 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.215 6.515 8.436 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.713 5.198 9.479 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.195 3.548 7.817 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.043 4.755 6.556 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.192 4.370 7.060 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.857 5.752 8.085 1.00 0.00 H new ATOM 0 HE ARG A 48 1.304 3.314 9.522 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.938 5.320 8.297 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.077 4.785 9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.772 2.631 11.112 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.419 3.268 11.125 1.00 0.00 H new ATOM 725 N GLU A 53 1.253 9.707 5.877 1.00 0.00 N ATOM 726 CA GLU A 53 1.001 9.648 4.441 1.00 0.00 C ATOM 727 C GLU A 53 2.308 9.730 3.657 1.00 0.00 C ATOM 728 O GLU A 53 3.288 10.311 4.121 1.00 0.00 O ATOM 729 CB GLU A 53 0.067 10.784 4.018 1.00 0.00 C ATOM 730 CG GLU A 53 -1.279 10.759 4.722 1.00 0.00 C ATOM 731 CD GLU A 53 -1.215 11.327 6.126 1.00 0.00 C ATOM 732 OE1 GLU A 53 -0.215 12.004 6.446 1.00 0.00 O ATOM 733 OE2 GLU A 53 -2.163 11.095 6.905 1.00 0.00 O ATOM 0 HA GLU A 53 0.523 8.694 4.220 1.00 0.00 H new ATOM 0 HB2 GLU A 53 0.555 11.738 4.219 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.094 10.729 2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.001 11.328 4.137 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.643 9.732 4.766 1.00 0.00 H new ATOM 740 N GLY A 54 2.312 9.144 2.463 1.00 0.00 N ATOM 741 CA GLY A 54 3.502 9.161 1.633 1.00 0.00 C ATOM 742 C GLY A 54 3.402 8.211 0.456 1.00 0.00 C ATOM 743 O GLY A 54 2.561 7.311 0.446 1.00 0.00 O ATOM 0 H GLY A 54 1.513 8.658 2.056 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.670 10.173 1.266 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.368 8.894 2.239 1.00 0.00 H new ATOM 747 N TYR A 55 4.260 8.410 -0.538 1.00 0.00 N ATOM 748 CA TYR A 55 4.262 7.566 -1.727 1.00 0.00 C ATOM 749 C TYR A 55 4.966 6.241 -1.454 1.00 0.00 C ATOM 750 O TYR A 55 6.155 6.211 -1.135 1.00 0.00 O ATOM 751 CB TYR A 55 4.944 8.289 -2.890 1.00 0.00 C ATOM 752 CG TYR A 55 4.069 9.329 -3.553 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.072 8.958 -4.448 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.239 10.682 -3.286 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.271 9.905 -5.057 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.442 11.635 -3.889 1.00 0.00 C ATOM 757 CZ TYR A 55 2.460 11.242 -4.774 1.00 0.00 C ATOM 758 OH TYR A 55 1.664 12.188 -5.378 1.00 0.00 O ATOM 0 H TYR A 55 4.963 9.149 -0.544 1.00 0.00 H new ATOM 0 HA TYR A 55 3.226 7.357 -1.995 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.852 8.769 -2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.249 7.554 -3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.921 7.912 -4.671 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.008 10.994 -2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.501 9.600 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.587 12.682 -3.669 1.00 0.00 H new ATOM 0 HH TYR A 55 1.926 13.081 -5.070 1.00 0.00 H new ATOM 768 N VAL A 56 4.224 5.146 -1.581 1.00 0.00 N ATOM 769 CA VAL A 56 4.776 3.817 -1.350 1.00 0.00 C ATOM 770 C VAL A 56 4.786 2.995 -2.634 1.00 0.00 C ATOM 771 O VAL A 56 3.978 3.202 -3.539 1.00 0.00 O ATOM 772 CB VAL A 56 3.978 3.057 -0.273 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.166 3.707 1.089 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.505 2.997 -0.646 1.00 0.00 C ATOM 0 H VAL A 56 3.238 5.153 -1.843 1.00 0.00 H new ATOM 0 HA VAL A 56 5.800 3.956 -1.003 1.00 0.00 H new ATOM 0 HB VAL A 56 4.357 2.037 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.595 3.157 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.223 3.693 1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.815 4.738 1.051 1.00 0.00 H new ATOM 0 HG21 VAL A 56 1.956 2.457 0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.110 4.009 -0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.392 2.482 -1.600 1.00 0.00 H new ATOM 784 N PRO A 57 5.722 2.038 -2.717 1.00 0.00 N ATOM 785 CA PRO A 57 5.859 1.164 -3.886 1.00 0.00 C ATOM 786 C PRO A 57 4.702 0.180 -4.013 1.00 0.00 C ATOM 787 O PRO A 57 4.479 -0.651 -3.131 1.00 0.00 O ATOM 788 CB PRO A 57 7.169 0.418 -3.619 1.00 0.00 C ATOM 789 CG PRO A 57 7.321 0.437 -2.137 1.00 0.00 C ATOM 790 CD PRO A 57 6.718 1.735 -1.675 1.00 0.00 C ATOM 0 HA PRO A 57 5.856 1.728 -4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 57 7.128 -0.603 -4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.010 0.908 -4.109 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.813 -0.413 -1.682 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.371 0.371 -1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.255 1.636 -0.693 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.469 2.521 -1.596 1.00 0.00 H new ATOM 798 N THR A 58 3.966 0.277 -5.116 1.00 0.00 N ATOM 799 CA THR A 58 2.831 -0.605 -5.358 1.00 0.00 C ATOM 800 C THR A 58 3.233 -2.069 -5.219 1.00 0.00 C ATOM 801 O THR A 58 2.448 -2.896 -4.755 1.00 0.00 O ATOM 802 CB THR A 58 2.233 -0.378 -6.759 1.00 0.00 C ATOM 803 OG1 THR A 58 2.231 1.019 -7.071 1.00 0.00 O ATOM 804 CG2 THR A 58 0.815 -0.922 -6.836 1.00 0.00 C ATOM 0 H THR A 58 4.136 0.958 -5.856 1.00 0.00 H new ATOM 0 HA THR A 58 2.078 -0.366 -4.607 1.00 0.00 H new ATOM 0 HB THR A 58 2.850 -0.910 -7.483 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.451 1.445 -6.658 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.413 -0.750 -7.835 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.824 -1.992 -6.627 1.00 0.00 H new ATOM 0 HG23 THR A 58 0.190 -0.414 -6.101 1.00 0.00 H new ATOM 812 N SER A 59 4.459 -2.382 -5.624 1.00 0.00 N ATOM 813 CA SER A 59 4.964 -3.748 -5.548 1.00 0.00 C ATOM 814 C SER A 59 4.855 -4.289 -4.126 1.00 0.00 C ATOM 815 O SER A 59 4.845 -5.501 -3.910 1.00 0.00 O ATOM 816 CB SER A 59 6.419 -3.803 -6.017 1.00 0.00 C ATOM 817 OG SER A 59 6.500 -3.807 -7.431 1.00 0.00 O ATOM 0 H SER A 59 5.121 -1.708 -6.008 1.00 0.00 H new ATOM 0 HA SER A 59 4.355 -4.371 -6.203 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.964 -2.946 -5.621 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.899 -4.698 -5.620 1.00 0.00 H new ATOM 0 HG SER A 59 7.440 -3.841 -7.705 1.00 0.00 H new ATOM 823 N TYR A 60 4.772 -3.381 -3.159 1.00 0.00 N ATOM 824 CA TYR A 60 4.666 -3.766 -1.757 1.00 0.00 C ATOM 825 C TYR A 60 3.247 -3.553 -1.240 1.00 0.00 C ATOM 826 O TYR A 60 3.036 -3.320 -0.049 1.00 0.00 O ATOM 827 CB TYR A 60 5.655 -2.963 -0.910 1.00 0.00 C ATOM 828 CG TYR A 60 7.097 -3.374 -1.110 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.653 -3.429 -2.382 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.901 -3.708 -0.028 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.970 -3.804 -2.570 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.219 -4.083 -0.206 1.00 0.00 C ATOM 833 CZ TYR A 60 9.748 -4.130 -1.479 1.00 0.00 C ATOM 834 OH TYR A 60 11.060 -4.504 -1.661 1.00 0.00 O ATOM 0 H TYR A 60 4.776 -2.374 -3.321 1.00 0.00 H new ATOM 0 HA TYR A 60 4.907 -4.826 -1.678 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.551 -1.905 -1.150 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.396 -3.078 0.143 1.00 0.00 H new ATOM 0 HD1 TYR A 60 7.046 -3.174 -3.238 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.489 -3.674 0.970 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.387 -3.841 -3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.831 -4.338 0.646 1.00 0.00 H new ATOM 0 HH TYR A 60 11.468 -4.700 -0.792 1.00 0.00 H new ATOM 844 N LEU A 61 2.277 -3.635 -2.143 1.00 0.00 N ATOM 845 CA LEU A 61 0.876 -3.452 -1.780 1.00 0.00 C ATOM 846 C LEU A 61 0.005 -4.535 -2.409 1.00 0.00 C ATOM 847 O LEU A 61 0.118 -4.823 -3.601 1.00 0.00 O ATOM 848 CB LEU A 61 0.390 -2.071 -2.222 1.00 0.00 C ATOM 849 CG LEU A 61 1.087 -0.875 -1.572 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.523 0.430 -2.113 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.945 -0.933 -0.058 1.00 0.00 C ATOM 0 H LEU A 61 2.434 -3.827 -3.132 1.00 0.00 H new ATOM 0 HA LEU A 61 0.794 -3.529 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.511 -1.994 -3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.678 -2.000 -2.015 1.00 0.00 H new ATOM 0 HG LEU A 61 2.148 -0.919 -1.819 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.031 1.270 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.677 0.474 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.544 0.482 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.447 -0.074 0.388 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.112 -0.915 0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.398 -1.852 0.315 1.00 0.00 H new ATOM 863 N ARG A 62 -0.866 -5.131 -1.601 1.00 0.00 N ATOM 864 CA ARG A 62 -1.757 -6.181 -2.078 1.00 0.00 C ATOM 865 C ARG A 62 -3.218 -5.789 -1.874 1.00 0.00 C ATOM 866 O ARG A 62 -3.693 -5.691 -0.743 1.00 0.00 O ATOM 867 CB ARG A 62 -1.465 -7.496 -1.354 1.00 0.00 C ATOM 868 CG ARG A 62 -2.465 -8.598 -1.664 1.00 0.00 C ATOM 869 CD ARG A 62 -2.013 -9.935 -1.100 1.00 0.00 C ATOM 870 NE ARG A 62 -0.716 -10.344 -1.633 1.00 0.00 N ATOM 871 CZ ARG A 62 -0.222 -11.570 -1.505 1.00 0.00 C ATOM 872 NH1 ARG A 62 -0.913 -12.504 -0.866 1.00 0.00 N ATOM 873 NH2 ARG A 62 0.966 -11.865 -2.018 1.00 0.00 N ATOM 0 H ARG A 62 -0.973 -4.904 -0.612 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.580 -6.315 -3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.466 -7.837 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.458 -7.315 -0.279 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.437 -8.336 -1.247 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.593 -8.682 -2.743 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.954 -9.869 -0.014 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.757 -10.697 -1.333 1.00 0.00 H new ATOM 0 HE ARG A 62 -0.159 -9.650 -2.131 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.827 -12.282 -0.471 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.531 -13.445 -0.769 1.00 0.00 H new ATOM 0 HH21 ARG A 62 1.500 -11.150 -2.511 1.00 0.00 H new ATOM 0 HH22 ARG A 62 1.345 -12.807 -1.919 1.00 0.00 H new ATOM 887 N VAL A 63 -3.925 -5.565 -2.978 1.00 0.00 N ATOM 888 CA VAL A 63 -5.331 -5.184 -2.920 1.00 0.00 C ATOM 889 C VAL A 63 -6.156 -6.238 -2.190 1.00 0.00 C ATOM 890 O VAL A 63 -6.271 -7.378 -2.643 1.00 0.00 O ATOM 891 CB VAL A 63 -5.915 -4.978 -4.331 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.393 -4.628 -4.251 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.142 -3.898 -5.073 1.00 0.00 C ATOM 0 H VAL A 63 -3.547 -5.641 -3.922 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.382 -4.243 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.817 -5.911 -4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.788 -4.486 -5.257 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.933 -5.438 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.519 -3.709 -3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.567 -3.765 -6.068 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.207 -2.960 -4.522 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.097 -4.194 -5.162 1.00 0.00 H new