USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 439 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 75:sc= 1.15 USER MOD Single : A 16 CYS SG : rot -100:sc= -2.16 USER MOD Single : A 18 ASN : amide:sc= -0.106 K(o=-0.11,f=-2!) USER MOD Single : A 19 CYS SG : rot 170:sc= -0.908 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -14:sc= 0.615 USER MOD Single : A 25 SER OG : rot 64:sc= 0.473 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 162:sc= -0.11 (180deg=-0.597) USER MOD Single : A 50 GLN : amide:sc= -0.0344 X(o=-0.034,f=-0.22) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -1.88 F(o=-3.8!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 4.036 7.855 -0.420 1.00 0.00 N ATOM 90 CA LEU A 7 3.439 6.693 -1.067 1.00 0.00 C ATOM 91 C LEU A 7 4.297 5.452 -0.850 1.00 0.00 C ATOM 92 O LEU A 7 3.847 4.471 -0.257 1.00 0.00 O ATOM 93 CB LEU A 7 3.263 6.951 -2.568 1.00 0.00 C ATOM 94 CG LEU A 7 2.837 5.734 -3.396 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.034 4.846 -3.698 1.00 0.00 C ATOM 96 CD2 LEU A 7 1.753 4.945 -2.675 1.00 0.00 C ATOM 0 HA LEU A 7 2.461 6.521 -0.619 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.520 7.738 -2.700 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.204 7.330 -2.967 1.00 0.00 H new ATOM 0 HG LEU A 7 2.428 6.091 -4.341 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.711 3.987 -4.287 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.775 5.413 -4.261 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.475 4.500 -2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.465 4.085 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.133 4.601 -1.713 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.884 5.583 -2.515 1.00 0.00 H new ATOM 108 N VAL A 8 5.536 5.503 -1.329 1.00 0.00 N ATOM 109 CA VAL A 8 6.458 4.384 -1.182 1.00 0.00 C ATOM 110 C VAL A 8 6.680 4.049 0.289 1.00 0.00 C ATOM 111 O VAL A 8 6.678 2.881 0.678 1.00 0.00 O ATOM 112 CB VAL A 8 7.817 4.683 -1.841 1.00 0.00 C ATOM 113 CG1 VAL A 8 8.690 3.438 -1.856 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.621 5.223 -3.249 1.00 0.00 C ATOM 0 H VAL A 8 5.924 6.307 -1.822 1.00 0.00 H new ATOM 0 HA VAL A 8 6.003 3.530 -1.683 1.00 0.00 H new ATOM 0 HB VAL A 8 8.325 5.447 -1.252 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.646 3.670 -2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.860 3.101 -0.834 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.190 2.650 -2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.593 5.428 -3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.091 4.485 -3.851 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.038 6.143 -3.208 1.00 0.00 H new ATOM 124 N SER A 9 6.868 5.083 1.105 1.00 0.00 N ATOM 125 CA SER A 9 7.088 4.899 2.535 1.00 0.00 C ATOM 126 C SER A 9 5.977 4.057 3.153 1.00 0.00 C ATOM 127 O SER A 9 6.221 3.252 4.053 1.00 0.00 O ATOM 128 CB SER A 9 7.171 6.257 3.237 1.00 0.00 C ATOM 129 OG SER A 9 6.763 6.163 4.591 1.00 0.00 O ATOM 0 H SER A 9 6.872 6.056 0.800 1.00 0.00 H new ATOM 0 HA SER A 9 8.032 4.371 2.669 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.193 6.632 3.188 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.542 6.978 2.715 1.00 0.00 H new ATOM 0 HG SER A 9 6.828 7.045 5.014 1.00 0.00 H new ATOM 135 N PHE A 10 4.758 4.248 2.664 1.00 0.00 N ATOM 136 CA PHE A 10 3.608 3.505 3.165 1.00 0.00 C ATOM 137 C PHE A 10 3.528 2.128 2.517 1.00 0.00 C ATOM 138 O PHE A 10 3.340 1.120 3.198 1.00 0.00 O ATOM 139 CB PHE A 10 2.317 4.281 2.899 1.00 0.00 C ATOM 140 CG PHE A 10 1.870 5.123 4.059 1.00 0.00 C ATOM 141 CD1 PHE A 10 2.463 6.350 4.310 1.00 0.00 C ATOM 142 CD2 PHE A 10 0.857 4.689 4.899 1.00 0.00 C ATOM 143 CE1 PHE A 10 2.056 7.128 5.377 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.445 5.462 5.967 1.00 0.00 C ATOM 145 CZ PHE A 10 1.044 6.683 6.207 1.00 0.00 C ATOM 0 H PHE A 10 4.540 4.911 1.921 1.00 0.00 H new ATOM 0 HA PHE A 10 3.731 3.376 4.240 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.462 4.923 2.030 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.525 3.576 2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.253 6.703 3.664 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.384 3.735 4.717 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.528 8.082 5.562 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.345 5.112 6.614 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.723 7.289 7.041 1.00 0.00 H new ATOM 155 N LEU A 11 3.675 2.093 1.197 1.00 0.00 N ATOM 156 CA LEU A 11 3.626 0.839 0.454 1.00 0.00 C ATOM 157 C LEU A 11 4.541 -0.203 1.089 1.00 0.00 C ATOM 158 O LEU A 11 4.240 -1.397 1.081 1.00 0.00 O ATOM 159 CB LEU A 11 4.035 1.071 -1.001 1.00 0.00 C ATOM 160 CG LEU A 11 3.577 -0.009 -1.983 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.444 -1.250 -1.850 1.00 0.00 C ATOM 162 CD2 LEU A 11 2.112 -0.352 -1.754 1.00 0.00 C ATOM 0 H LEU A 11 3.829 2.919 0.619 1.00 0.00 H new ATOM 0 HA LEU A 11 2.602 0.466 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.633 2.031 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.121 1.147 -1.049 1.00 0.00 H new ATOM 0 HG LEU A 11 3.684 0.378 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.105 -2.008 -2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.482 -0.994 -2.064 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.369 -1.639 -0.835 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.804 -1.122 -2.461 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.979 -0.720 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.502 0.540 -1.900 1.00 0.00 H new ATOM 174 N THR A 12 5.656 0.260 1.644 1.00 0.00 N ATOM 175 CA THR A 12 6.616 -0.628 2.287 1.00 0.00 C ATOM 176 C THR A 12 6.199 -0.934 3.720 1.00 0.00 C ATOM 177 O THR A 12 5.945 -2.090 4.070 1.00 0.00 O ATOM 178 CB THR A 12 8.010 -0.001 2.275 1.00 0.00 C ATOM 179 OG1 THR A 12 8.239 0.689 1.057 1.00 0.00 O ATOM 180 CG2 THR A 12 9.123 -1.011 2.451 1.00 0.00 C ATOM 0 H THR A 12 5.917 1.246 1.661 1.00 0.00 H new ATOM 0 HA THR A 12 6.639 -1.562 1.726 1.00 0.00 H new ATOM 0 HB THR A 12 8.027 0.682 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.745 1.535 1.062 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.085 -0.499 2.433 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.002 -1.523 3.406 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.085 -1.740 1.641 1.00 0.00 H new ATOM 188 N GLY A 13 6.128 0.111 4.547 1.00 0.00 N ATOM 189 CA GLY A 13 5.734 -0.058 5.939 1.00 0.00 C ATOM 190 C GLY A 13 4.505 -0.929 6.075 1.00 0.00 C ATOM 191 O GLY A 13 4.329 -1.628 7.073 1.00 0.00 O ATOM 0 H GLY A 13 6.337 1.072 4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.558 -0.502 6.498 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.538 0.918 6.382 1.00 0.00 H new ATOM 195 N LEU A 14 3.673 -0.901 5.045 1.00 0.00 N ATOM 196 CA LEU A 14 2.477 -1.723 4.993 1.00 0.00 C ATOM 197 C LEU A 14 2.814 -3.182 5.269 1.00 0.00 C ATOM 198 O LEU A 14 1.961 -3.961 5.694 1.00 0.00 O ATOM 199 CB LEU A 14 1.856 -1.598 3.605 1.00 0.00 C ATOM 200 CG LEU A 14 0.580 -2.403 3.376 1.00 0.00 C ATOM 201 CD1 LEU A 14 -0.463 -1.541 2.677 1.00 0.00 C ATOM 202 CD2 LEU A 14 0.887 -3.654 2.567 1.00 0.00 C ATOM 0 H LEU A 14 3.808 -0.310 4.225 1.00 0.00 H new ATOM 0 HA LEU A 14 1.776 -1.382 5.755 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.639 -0.546 3.418 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.596 -1.907 2.867 1.00 0.00 H new ATOM 0 HG LEU A 14 0.175 -2.714 4.339 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.370 -2.124 2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.693 -0.674 3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.074 -1.207 1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.031 -4.220 2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.307 -3.369 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.605 -4.270 3.108 1.00 0.00 H new ATOM 214 N GLY A 15 4.063 -3.544 5.005 1.00 0.00 N ATOM 215 CA GLY A 15 4.496 -4.912 5.175 1.00 0.00 C ATOM 216 C GLY A 15 4.858 -5.556 3.849 1.00 0.00 C ATOM 217 O GLY A 15 4.986 -6.777 3.761 1.00 0.00 O ATOM 0 H GLY A 15 4.787 -2.907 4.674 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.359 -4.940 5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.704 -5.487 5.655 1.00 0.00 H new ATOM 221 N CYS A 16 5.013 -4.731 2.810 1.00 0.00 N ATOM 222 CA CYS A 16 5.352 -5.234 1.484 1.00 0.00 C ATOM 223 C CYS A 16 6.660 -4.628 0.984 1.00 0.00 C ATOM 224 O CYS A 16 6.677 -3.904 -0.012 1.00 0.00 O ATOM 225 CB CYS A 16 4.225 -4.925 0.498 1.00 0.00 C ATOM 226 SG CYS A 16 2.696 -5.835 0.812 1.00 0.00 S ATOM 0 H CYS A 16 4.909 -3.718 2.865 1.00 0.00 H new ATOM 0 HA CYS A 16 5.480 -6.314 1.556 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.012 -3.857 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.568 -5.151 -0.511 1.00 0.00 H new ATOM 0 HG CYS A 16 2.620 -6.848 0.001 1.00 0.00 H new ATOM 232 N PRO A 17 7.780 -4.922 1.667 1.00 0.00 N ATOM 233 CA PRO A 17 9.096 -4.405 1.282 1.00 0.00 C ATOM 234 C PRO A 17 9.643 -5.068 0.020 1.00 0.00 C ATOM 235 O PRO A 17 10.635 -4.612 -0.549 1.00 0.00 O ATOM 236 CB PRO A 17 9.974 -4.743 2.487 1.00 0.00 C ATOM 237 CG PRO A 17 9.329 -5.940 3.097 1.00 0.00 C ATOM 238 CD PRO A 17 7.851 -5.779 2.865 1.00 0.00 C ATOM 0 HA PRO A 17 9.060 -3.342 1.045 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.999 -4.956 2.184 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.016 -3.913 3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.698 -6.858 2.639 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.552 -6.003 4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.364 -6.740 2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.359 -5.315 3.720 1.00 0.00 H new ATOM 246 N ASN A 18 8.997 -6.149 -0.414 1.00 0.00 N ATOM 247 CA ASN A 18 9.427 -6.864 -1.610 1.00 0.00 C ATOM 248 C ASN A 18 8.252 -7.130 -2.547 1.00 0.00 C ATOM 249 O ASN A 18 8.322 -8.007 -3.408 1.00 0.00 O ATOM 250 CB ASN A 18 10.092 -8.186 -1.222 1.00 0.00 C ATOM 251 CG ASN A 18 11.564 -8.022 -0.899 1.00 0.00 C ATOM 252 OD1 ASN A 18 12.011 -6.940 -0.520 1.00 0.00 O ATOM 253 ND2 ASN A 18 12.325 -9.101 -1.046 1.00 0.00 N ATOM 0 H ASN A 18 8.177 -6.546 0.044 1.00 0.00 H new ATOM 0 HA ASN A 18 10.147 -6.237 -2.136 1.00 0.00 H new ATOM 0 HB2 ASN A 18 9.578 -8.608 -0.358 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.980 -8.899 -2.039 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.323 -9.053 -0.842 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.911 -9.978 -1.363 1.00 0.00 H new ATOM 260 N CYS A 19 7.172 -6.369 -2.378 1.00 0.00 N ATOM 261 CA CYS A 19 5.991 -6.528 -3.218 1.00 0.00 C ATOM 262 C CYS A 19 5.798 -5.315 -4.119 1.00 0.00 C ATOM 263 O CYS A 19 5.218 -5.417 -5.200 1.00 0.00 O ATOM 264 CB CYS A 19 4.747 -6.740 -2.354 1.00 0.00 C ATOM 265 SG CYS A 19 3.682 -8.092 -2.907 1.00 0.00 S ATOM 0 H CYS A 19 7.092 -5.640 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 19 6.140 -7.406 -3.847 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.060 -6.935 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.166 -5.818 -2.340 1.00 0.00 H new ATOM 0 HG CYS A 19 2.780 -8.331 -2.002 1.00 0.00 H new ATOM 271 N ILE A 20 6.290 -4.167 -3.667 1.00 0.00 N ATOM 272 CA ILE A 20 6.180 -2.932 -4.431 1.00 0.00 C ATOM 273 C ILE A 20 6.639 -3.134 -5.871 1.00 0.00 C ATOM 274 O ILE A 20 6.094 -2.533 -6.797 1.00 0.00 O ATOM 275 CB ILE A 20 7.013 -1.807 -3.792 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.821 -0.497 -4.560 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.481 -2.200 -3.761 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.951 0.737 -3.694 1.00 0.00 C ATOM 0 H ILE A 20 6.770 -4.067 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 20 5.128 -2.646 -4.426 1.00 0.00 H new ATOM 0 HB ILE A 20 6.672 -1.654 -2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.555 -0.446 -5.364 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.836 -0.501 -5.028 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.063 -1.398 -3.307 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.601 -3.112 -3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.833 -2.373 -4.778 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.803 1.627 -4.305 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.199 0.709 -2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.945 0.765 -3.247 1.00 0.00 H new ATOM 290 N GLU A 21 7.645 -3.981 -6.054 1.00 0.00 N ATOM 291 CA GLU A 21 8.171 -4.266 -7.383 1.00 0.00 C ATOM 292 C GLU A 21 7.063 -4.748 -8.310 1.00 0.00 C ATOM 293 O GLU A 21 6.956 -4.304 -9.453 1.00 0.00 O ATOM 294 CB GLU A 21 9.273 -5.320 -7.300 1.00 0.00 C ATOM 295 CG GLU A 21 10.425 -4.928 -6.390 1.00 0.00 C ATOM 296 CD GLU A 21 11.605 -4.360 -7.153 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.476 -4.149 -8.377 1.00 0.00 O ATOM 298 OE2 GLU A 21 12.660 -4.126 -6.526 1.00 0.00 O ATOM 0 H GLU A 21 8.113 -4.482 -5.299 1.00 0.00 H new ATOM 0 HA GLU A 21 8.588 -3.344 -7.789 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.842 -6.256 -6.944 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.660 -5.508 -8.301 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.077 -4.191 -5.666 1.00 0.00 H new ATOM 0 HG3 GLU A 21 10.750 -5.801 -5.824 1.00 0.00 H new ATOM 305 N TYR A 22 6.241 -5.664 -7.809 1.00 0.00 N ATOM 306 CA TYR A 22 5.132 -6.201 -8.587 1.00 0.00 C ATOM 307 C TYR A 22 4.006 -5.179 -8.683 1.00 0.00 C ATOM 308 O TYR A 22 3.347 -5.058 -9.715 1.00 0.00 O ATOM 309 CB TYR A 22 4.615 -7.493 -7.953 1.00 0.00 C ATOM 310 CG TYR A 22 5.688 -8.544 -7.765 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.543 -8.502 -6.671 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.848 -9.571 -8.686 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.525 -9.459 -6.498 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.828 -10.531 -8.520 1.00 0.00 C ATOM 315 CZ TYR A 22 7.663 -10.470 -7.425 1.00 0.00 C ATOM 316 OH TYR A 22 8.640 -11.424 -7.256 1.00 0.00 O ATOM 0 H TYR A 22 6.322 -6.049 -6.868 1.00 0.00 H new ATOM 0 HA TYR A 22 5.491 -6.422 -9.592 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.171 -7.261 -6.985 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.821 -7.903 -8.578 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.439 -7.710 -5.945 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.196 -9.620 -9.546 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.181 -9.415 -5.641 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.939 -11.325 -9.244 1.00 0.00 H new ATOM 0 HH TYR A 22 8.602 -12.065 -7.996 1.00 0.00 H new ATOM 326 N PHE A 23 3.806 -4.432 -7.603 1.00 0.00 N ATOM 327 CA PHE A 23 2.777 -3.404 -7.563 1.00 0.00 C ATOM 328 C PHE A 23 3.112 -2.269 -8.523 1.00 0.00 C ATOM 329 O PHE A 23 2.254 -1.801 -9.273 1.00 0.00 O ATOM 330 CB PHE A 23 2.633 -2.862 -6.140 1.00 0.00 C ATOM 331 CG PHE A 23 1.443 -3.412 -5.408 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.194 -3.427 -6.005 1.00 0.00 C ATOM 333 CD2 PHE A 23 1.576 -3.922 -4.127 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.903 -3.935 -5.336 1.00 0.00 C ATOM 335 CE2 PHE A 23 0.483 -4.432 -3.453 1.00 0.00 C ATOM 336 CZ PHE A 23 -0.758 -4.441 -4.060 1.00 0.00 C ATOM 0 H PHE A 23 4.346 -4.521 -6.742 1.00 0.00 H new ATOM 0 HA PHE A 23 1.832 -3.850 -7.873 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.536 -3.097 -5.577 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.555 -1.775 -6.179 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.076 -3.037 -7.005 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.545 -3.921 -3.650 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.873 -3.936 -5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.599 -4.823 -2.453 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.613 -4.843 -3.537 1.00 0.00 H new ATOM 346 N THR A 24 4.370 -1.841 -8.506 1.00 0.00 N ATOM 347 CA THR A 24 4.825 -0.768 -9.383 1.00 0.00 C ATOM 348 C THR A 24 4.601 -1.129 -10.849 1.00 0.00 C ATOM 349 O THR A 24 4.311 -0.264 -11.675 1.00 0.00 O ATOM 350 CB THR A 24 6.307 -0.480 -9.141 1.00 0.00 C ATOM 351 OG1 THR A 24 7.079 -1.656 -9.315 1.00 0.00 O ATOM 352 CG2 THR A 24 6.594 0.058 -7.758 1.00 0.00 C ATOM 0 H THR A 24 5.093 -2.221 -7.895 1.00 0.00 H new ATOM 0 HA THR A 24 4.243 0.125 -9.154 1.00 0.00 H new ATOM 0 HB THR A 24 6.577 0.283 -9.871 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.487 -2.437 -9.328 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.663 0.241 -7.653 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.050 0.991 -7.611 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.275 -0.669 -7.011 1.00 0.00 H new ATOM 360 N SER A 25 4.742 -2.413 -11.163 1.00 0.00 N ATOM 361 CA SER A 25 4.563 -2.891 -12.530 1.00 0.00 C ATOM 362 C SER A 25 3.237 -2.413 -13.111 1.00 0.00 C ATOM 363 O SER A 25 3.082 -2.315 -14.328 1.00 0.00 O ATOM 364 CB SER A 25 4.626 -4.420 -12.568 1.00 0.00 C ATOM 365 OG SER A 25 5.847 -4.895 -12.027 1.00 0.00 O ATOM 0 H SER A 25 4.980 -3.141 -10.490 1.00 0.00 H new ATOM 0 HA SER A 25 5.370 -2.482 -13.137 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.790 -4.835 -12.006 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.522 -4.766 -13.596 1.00 0.00 H new ATOM 0 HG SER A 25 5.897 -4.660 -11.077 1.00 0.00 H new ATOM 371 N GLN A 26 2.282 -2.116 -12.236 1.00 0.00 N ATOM 372 CA GLN A 26 0.967 -1.653 -12.667 1.00 0.00 C ATOM 373 C GLN A 26 0.853 -0.139 -12.531 1.00 0.00 C ATOM 374 O GLN A 26 0.239 0.526 -13.365 1.00 0.00 O ATOM 375 CB GLN A 26 -0.137 -2.332 -11.851 1.00 0.00 C ATOM 376 CG GLN A 26 0.216 -3.736 -11.386 1.00 0.00 C ATOM 377 CD GLN A 26 0.208 -4.744 -12.518 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.276 -4.461 -13.614 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.744 -5.931 -12.258 1.00 0.00 N ATOM 0 H GLN A 26 2.393 -2.187 -11.225 1.00 0.00 H new ATOM 0 HA GLN A 26 0.846 -1.919 -13.717 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.362 -1.717 -10.980 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.045 -2.376 -12.453 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.202 -3.724 -10.922 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.493 -4.050 -10.620 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.134 -6.123 -11.335 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.766 -6.650 -12.981 1.00 0.00 H new ATOM 388 N GLY A 27 1.446 0.400 -11.470 1.00 0.00 N ATOM 389 CA GLY A 27 1.394 1.831 -11.237 1.00 0.00 C ATOM 390 C GLY A 27 1.110 2.168 -9.789 1.00 0.00 C ATOM 391 O GLY A 27 0.288 3.036 -9.495 1.00 0.00 O ATOM 0 H GLY A 27 1.962 -0.130 -10.767 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.342 2.280 -11.533 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.622 2.272 -11.868 1.00 0.00 H new ATOM 395 N LEU A 28 1.798 1.485 -8.882 1.00 0.00 N ATOM 396 CA LEU A 28 1.614 1.714 -7.456 1.00 0.00 C ATOM 397 C LEU A 28 2.714 2.611 -6.901 1.00 0.00 C ATOM 398 O LEU A 28 3.208 2.396 -5.794 1.00 0.00 O ATOM 399 CB LEU A 28 1.589 0.382 -6.705 1.00 0.00 C ATOM 400 CG LEU A 28 0.299 0.098 -5.931 1.00 0.00 C ATOM 401 CD1 LEU A 28 0.208 0.993 -4.705 1.00 0.00 C ATOM 402 CD2 LEU A 28 -0.918 0.285 -6.827 1.00 0.00 C ATOM 0 H LEU A 28 2.488 0.769 -9.109 1.00 0.00 H new ATOM 0 HA LEU A 28 0.659 2.219 -7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.750 -0.424 -7.421 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.426 0.360 -6.007 1.00 0.00 H new ATOM 0 HG LEU A 28 0.318 -0.940 -5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.715 0.779 -4.166 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.061 0.805 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.212 2.038 -5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.824 0.078 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.946 1.311 -7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.856 -0.400 -7.672 1.00 0.00 H new ATOM 414 N GLN A 29 3.077 3.631 -7.670 1.00 0.00 N ATOM 415 CA GLN A 29 4.096 4.584 -7.247 1.00 0.00 C ATOM 416 C GLN A 29 3.436 5.841 -6.695 1.00 0.00 C ATOM 417 O GLN A 29 3.981 6.512 -5.818 1.00 0.00 O ATOM 418 CB GLN A 29 5.014 4.943 -8.417 1.00 0.00 C ATOM 419 CG GLN A 29 4.284 5.081 -9.744 1.00 0.00 C ATOM 420 CD GLN A 29 5.195 5.544 -10.865 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.420 6.741 -11.043 1.00 0.00 O ATOM 422 NE2 GLN A 29 5.725 4.595 -11.628 1.00 0.00 N ATOM 0 H GLN A 29 2.680 3.819 -8.591 1.00 0.00 H new ATOM 0 HA GLN A 29 4.698 4.124 -6.463 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.524 5.880 -8.193 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.783 4.176 -8.513 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.842 4.122 -10.013 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.464 5.790 -9.631 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.511 3.615 -11.445 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.346 4.847 -12.397 1.00 0.00 H new ATOM 431 N SER A 30 2.244 6.136 -7.202 1.00 0.00 N ATOM 432 CA SER A 30 1.476 7.286 -6.744 1.00 0.00 C ATOM 433 C SER A 30 0.230 6.821 -6.003 1.00 0.00 C ATOM 434 O SER A 30 -0.682 6.257 -6.604 1.00 0.00 O ATOM 435 CB SER A 30 1.084 8.173 -7.927 1.00 0.00 C ATOM 436 OG SER A 30 1.464 7.581 -9.158 1.00 0.00 O ATOM 0 H SER A 30 1.788 5.591 -7.934 1.00 0.00 H new ATOM 0 HA SER A 30 2.096 7.869 -6.063 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.007 8.341 -7.918 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.560 9.149 -7.827 1.00 0.00 H new ATOM 0 HG SER A 30 1.201 8.167 -9.898 1.00 0.00 H new ATOM 442 N ILE A 31 0.203 7.039 -4.689 1.00 0.00 N ATOM 443 CA ILE A 31 -0.926 6.611 -3.866 1.00 0.00 C ATOM 444 C ILE A 31 -2.260 6.978 -4.522 1.00 0.00 C ATOM 445 O ILE A 31 -3.271 6.307 -4.318 1.00 0.00 O ATOM 446 CB ILE A 31 -0.851 7.204 -2.440 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.717 6.383 -1.483 1.00 0.00 C ATOM 448 CG2 ILE A 31 -1.276 8.667 -2.424 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.918 5.635 -0.438 1.00 0.00 C ATOM 0 H ILE A 31 0.948 7.508 -4.173 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.867 5.526 -3.784 1.00 0.00 H new ATOM 0 HB ILE A 31 0.186 7.158 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.422 7.047 -0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.305 5.669 -2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.212 9.053 -1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.618 9.244 -3.074 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.303 8.752 -2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.596 5.075 0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.231 4.946 -0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.351 6.345 0.163 1.00 0.00 H new ATOM 461 N TYR A 32 -2.247 8.043 -5.315 1.00 0.00 N ATOM 462 CA TYR A 32 -3.445 8.478 -6.021 1.00 0.00 C ATOM 463 C TYR A 32 -3.977 7.360 -6.914 1.00 0.00 C ATOM 464 O TYR A 32 -5.156 7.343 -7.267 1.00 0.00 O ATOM 465 CB TYR A 32 -3.147 9.722 -6.859 1.00 0.00 C ATOM 466 CG TYR A 32 -2.709 10.914 -6.039 1.00 0.00 C ATOM 467 CD1 TYR A 32 -3.635 11.676 -5.338 1.00 0.00 C ATOM 468 CD2 TYR A 32 -1.369 11.275 -5.963 1.00 0.00 C ATOM 469 CE1 TYR A 32 -3.238 12.766 -4.586 1.00 0.00 C ATOM 470 CE2 TYR A 32 -0.965 12.364 -5.214 1.00 0.00 C ATOM 471 CZ TYR A 32 -1.902 13.105 -4.527 1.00 0.00 C ATOM 472 OH TYR A 32 -1.504 14.189 -3.780 1.00 0.00 O ATOM 0 H TYR A 32 -1.423 8.619 -5.485 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.207 8.726 -5.282 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.368 9.484 -7.583 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.038 9.990 -7.426 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.682 11.413 -5.381 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.631 10.695 -6.498 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.970 13.349 -4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.080 12.633 -5.167 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.531 14.291 -3.843 1.00 0.00 H new ATOM 482 N HIS A 33 -3.101 6.425 -7.271 1.00 0.00 N ATOM 483 CA HIS A 33 -3.485 5.296 -8.110 1.00 0.00 C ATOM 484 C HIS A 33 -4.132 4.192 -7.278 1.00 0.00 C ATOM 485 O HIS A 33 -4.851 3.343 -7.808 1.00 0.00 O ATOM 486 CB HIS A 33 -2.259 4.743 -8.842 1.00 0.00 C ATOM 487 CG HIS A 33 -2.454 4.600 -10.318 1.00 0.00 C ATOM 488 ND1 HIS A 33 -3.186 3.578 -10.885 1.00 0.00 N ATOM 489 CD2 HIS A 33 -2.005 5.355 -11.349 1.00 0.00 C ATOM 490 CE1 HIS A 33 -3.181 3.712 -12.199 1.00 0.00 C ATOM 491 NE2 HIS A 33 -2.470 4.781 -12.505 1.00 0.00 N ATOM 0 H HIS A 33 -2.120 6.428 -6.992 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.213 5.649 -8.841 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.410 5.401 -8.659 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.004 3.770 -8.422 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.395 6.243 -11.275 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.675 3.058 -12.903 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -2.294 5.125 -13.449 1.00 0.00 H new ATOM 500 N LEU A 34 -3.871 4.206 -5.973 1.00 0.00 N ATOM 501 CA LEU A 34 -4.422 3.203 -5.072 1.00 0.00 C ATOM 502 C LEU A 34 -5.393 3.828 -4.075 1.00 0.00 C ATOM 503 O LEU A 34 -5.664 3.260 -3.018 1.00 0.00 O ATOM 504 CB LEU A 34 -3.294 2.502 -4.322 1.00 0.00 C ATOM 505 CG LEU A 34 -2.110 3.398 -3.946 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.383 2.836 -2.735 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.156 3.541 -5.124 1.00 0.00 C ATOM 0 H LEU A 34 -3.281 4.902 -5.518 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.970 2.476 -5.671 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.702 2.063 -3.411 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.927 1.679 -4.935 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.491 4.387 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.544 3.484 -2.481 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.070 2.783 -1.890 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.013 1.837 -2.964 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.320 4.181 -4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.780 2.558 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.684 3.986 -5.967 1.00 0.00 H new ATOM 519 N GLN A 35 -5.912 4.998 -4.419 1.00 0.00 N ATOM 520 CA GLN A 35 -6.850 5.702 -3.554 1.00 0.00 C ATOM 521 C GLN A 35 -8.184 4.966 -3.464 1.00 0.00 C ATOM 522 O GLN A 35 -8.967 5.198 -2.543 1.00 0.00 O ATOM 523 CB GLN A 35 -7.077 7.125 -4.068 1.00 0.00 C ATOM 524 CG GLN A 35 -7.919 7.980 -3.135 1.00 0.00 C ATOM 525 CD GLN A 35 -7.125 9.098 -2.492 1.00 0.00 C ATOM 526 OE1 GLN A 35 -6.858 10.125 -3.118 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.741 8.906 -1.236 1.00 0.00 N ATOM 0 H GLN A 35 -5.700 5.481 -5.292 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.415 5.742 -2.555 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.111 7.607 -4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.563 7.078 -5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.753 8.406 -3.693 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.346 7.348 -2.356 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.984 8.040 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.203 9.625 -0.752 1.00 0.00 H new ATOM 536 N ASN A 36 -8.444 4.081 -4.424 1.00 0.00 N ATOM 537 CA ASN A 36 -9.696 3.331 -4.447 1.00 0.00 C ATOM 538 C ASN A 36 -9.460 1.848 -4.724 1.00 0.00 C ATOM 539 O ASN A 36 -10.384 1.129 -5.104 1.00 0.00 O ATOM 540 CB ASN A 36 -10.633 3.908 -5.508 1.00 0.00 C ATOM 541 CG ASN A 36 -11.428 5.091 -4.997 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.371 4.934 -4.223 1.00 0.00 O ATOM 543 ND2 ASN A 36 -11.049 6.287 -5.434 1.00 0.00 N ATOM 0 H ASN A 36 -7.808 3.867 -5.192 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.154 3.423 -3.462 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -10.049 4.214 -6.376 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.319 3.131 -5.844 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.547 7.123 -5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.260 6.369 -6.076 1.00 0.00 H new ATOM 550 N LEU A 37 -8.227 1.390 -4.532 1.00 0.00 N ATOM 551 CA LEU A 37 -7.896 -0.012 -4.762 1.00 0.00 C ATOM 552 C LEU A 37 -8.292 -0.863 -3.559 1.00 0.00 C ATOM 553 O LEU A 37 -8.225 -0.412 -2.416 1.00 0.00 O ATOM 554 CB LEU A 37 -6.401 -0.172 -5.052 1.00 0.00 C ATOM 555 CG LEU A 37 -6.065 -0.663 -6.461 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.725 -0.103 -6.917 1.00 0.00 C ATOM 557 CD2 LEU A 37 -6.050 -2.184 -6.506 1.00 0.00 C ATOM 0 H LEU A 37 -7.445 1.965 -4.220 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.458 -0.355 -5.630 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.910 0.788 -4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.979 -0.871 -4.330 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.837 -0.305 -7.143 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.503 -0.463 -7.921 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.769 0.986 -6.924 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.942 -0.430 -6.233 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.809 -2.516 -7.516 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -5.299 -2.561 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -7.031 -2.566 -6.223 1.00 0.00 H new ATOM 569 N THR A 38 -8.714 -2.095 -3.825 1.00 0.00 N ATOM 570 CA THR A 38 -9.138 -3.007 -2.768 1.00 0.00 C ATOM 571 C THR A 38 -8.489 -4.372 -2.926 1.00 0.00 C ATOM 572 O THR A 38 -7.840 -4.651 -3.934 1.00 0.00 O ATOM 573 CB THR A 38 -10.659 -3.174 -2.794 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.237 -2.334 -3.778 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.319 -2.855 -1.472 1.00 0.00 C ATOM 0 H THR A 38 -8.772 -2.486 -4.765 1.00 0.00 H new ATOM 0 HA THR A 38 -8.827 -2.577 -1.816 1.00 0.00 H new ATOM 0 HB THR A 38 -10.831 -4.226 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 38 -12.209 -2.455 -3.781 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.397 -2.994 -1.560 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.929 -3.520 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 38 -11.108 -1.821 -1.200 1.00 0.00 H new ATOM 583 N ILE A 39 -8.707 -5.236 -1.942 1.00 0.00 N ATOM 584 CA ILE A 39 -8.209 -6.598 -2.013 1.00 0.00 C ATOM 585 C ILE A 39 -8.765 -7.271 -3.254 1.00 0.00 C ATOM 586 O ILE A 39 -8.085 -8.050 -3.921 1.00 0.00 O ATOM 587 CB ILE A 39 -8.611 -7.414 -0.774 1.00 0.00 C ATOM 588 CG1 ILE A 39 -8.014 -8.821 -0.847 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.125 -7.481 -0.652 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.502 -8.840 -0.839 1.00 0.00 C ATOM 0 H ILE A 39 -9.223 -5.016 -1.090 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.121 -6.557 -2.055 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.217 -6.918 0.113 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.381 -9.406 -0.003 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.370 -9.311 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.394 -8.062 0.230 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.527 -6.472 -0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.541 -7.957 -1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.151 -9.870 -0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.127 -8.283 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.137 -8.380 0.079 1.00 0.00 H new ATOM 602 N GLU A 40 -10.008 -6.926 -3.571 1.00 0.00 N ATOM 603 CA GLU A 40 -10.674 -7.456 -4.749 1.00 0.00 C ATOM 604 C GLU A 40 -9.817 -7.232 -5.987 1.00 0.00 C ATOM 605 O GLU A 40 -9.645 -8.132 -6.810 1.00 0.00 O ATOM 606 CB GLU A 40 -12.039 -6.791 -4.933 1.00 0.00 C ATOM 607 CG GLU A 40 -12.973 -6.979 -3.748 1.00 0.00 C ATOM 608 CD GLU A 40 -14.056 -8.005 -4.016 1.00 0.00 C ATOM 609 OE1 GLU A 40 -15.070 -7.646 -4.650 1.00 0.00 O ATOM 610 OE2 GLU A 40 -13.889 -9.168 -3.593 1.00 0.00 O ATOM 0 H GLU A 40 -10.575 -6.278 -3.024 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.820 -8.527 -4.610 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.894 -5.724 -5.105 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.514 -7.196 -5.827 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.393 -7.287 -2.878 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -13.436 -6.024 -3.500 1.00 0.00 H new ATOM 617 N ASP A 41 -9.272 -6.026 -6.106 1.00 0.00 N ATOM 618 CA ASP A 41 -8.418 -5.679 -7.236 1.00 0.00 C ATOM 619 C ASP A 41 -6.978 -6.113 -6.978 1.00 0.00 C ATOM 620 O ASP A 41 -6.268 -6.514 -7.899 1.00 0.00 O ATOM 621 CB ASP A 41 -8.470 -4.172 -7.498 1.00 0.00 C ATOM 622 CG ASP A 41 -9.670 -3.769 -8.333 1.00 0.00 C ATOM 623 OD1 ASP A 41 -10.091 -4.572 -9.193 1.00 0.00 O ATOM 624 OD2 ASP A 41 -10.187 -2.651 -8.129 1.00 0.00 O ATOM 0 H ASP A 41 -9.407 -5.272 -5.433 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.787 -6.206 -8.116 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.499 -3.642 -6.546 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.557 -3.863 -8.007 1.00 0.00 H new ATOM 629 N LEU A 42 -6.557 -6.040 -5.717 1.00 0.00 N ATOM 630 CA LEU A 42 -5.205 -6.435 -5.339 1.00 0.00 C ATOM 631 C LEU A 42 -4.881 -7.824 -5.881 1.00 0.00 C ATOM 632 O LEU A 42 -3.929 -7.999 -6.642 1.00 0.00 O ATOM 633 CB LEU A 42 -5.046 -6.423 -3.810 1.00 0.00 C ATOM 634 CG LEU A 42 -5.159 -5.054 -3.104 1.00 0.00 C ATOM 635 CD1 LEU A 42 -4.063 -4.915 -2.062 1.00 0.00 C ATOM 636 CD2 LEU A 42 -5.101 -3.888 -4.087 1.00 0.00 C ATOM 0 H LEU A 42 -7.133 -5.711 -4.942 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.509 -5.716 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.800 -7.086 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.073 -6.850 -3.567 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.134 -5.018 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.150 -3.947 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.162 -5.709 -1.322 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -3.089 -4.989 -2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.185 -2.948 -3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.153 -3.912 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.924 -3.970 -4.797 1.00 0.00 H new ATOM 648 N GLY A 43 -5.684 -8.808 -5.487 1.00 0.00 N ATOM 649 CA GLY A 43 -5.476 -10.165 -5.952 1.00 0.00 C ATOM 650 C GLY A 43 -5.504 -10.270 -7.464 1.00 0.00 C ATOM 651 O GLY A 43 -5.001 -11.236 -8.036 1.00 0.00 O ATOM 0 H GLY A 43 -6.475 -8.688 -4.854 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.517 -10.529 -5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.246 -10.812 -5.532 1.00 0.00 H new ATOM 655 N ALA A 44 -6.100 -9.273 -8.114 1.00 0.00 N ATOM 656 CA ALA A 44 -6.184 -9.254 -9.568 1.00 0.00 C ATOM 657 C ALA A 44 -4.796 -9.160 -10.189 1.00 0.00 C ATOM 658 O ALA A 44 -4.497 -9.830 -11.177 1.00 0.00 O ATOM 659 CB ALA A 44 -7.054 -8.097 -10.034 1.00 0.00 C ATOM 0 H ALA A 44 -6.531 -8.470 -7.656 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.641 -10.188 -9.896 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.107 -8.097 -11.123 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -8.057 -8.207 -9.622 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.623 -7.156 -9.691 1.00 0.00 H new ATOM 665 N LEU A 45 -3.947 -8.332 -9.589 1.00 0.00 N ATOM 666 CA LEU A 45 -2.584 -8.149 -10.063 1.00 0.00 C ATOM 667 C LEU A 45 -1.902 -9.489 -10.312 1.00 0.00 C ATOM 668 O LEU A 45 -1.013 -9.597 -11.153 1.00 0.00 O ATOM 669 CB LEU A 45 -1.793 -7.352 -9.033 1.00 0.00 C ATOM 670 CG LEU A 45 -2.032 -5.843 -9.068 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.513 -5.529 -8.933 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.240 -5.157 -7.968 1.00 0.00 C ATOM 0 H LEU A 45 -4.183 -7.775 -8.768 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.617 -7.606 -11.008 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.042 -7.722 -8.039 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.730 -7.541 -9.186 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.690 -5.464 -10.031 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.660 -4.449 -8.960 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.059 -5.991 -9.756 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.883 -5.922 -7.986 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.420 -4.083 -8.006 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.554 -5.544 -6.998 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.177 -5.352 -8.110 1.00 0.00 H new ATOM 684 N LYS A 46 -2.341 -10.500 -9.571 1.00 0.00 N ATOM 685 CA LYS A 46 -1.786 -11.851 -9.662 1.00 0.00 C ATOM 686 C LYS A 46 -0.507 -11.974 -8.834 1.00 0.00 C ATOM 687 O LYS A 46 0.292 -12.889 -9.036 1.00 0.00 O ATOM 688 CB LYS A 46 -1.562 -12.265 -11.135 1.00 0.00 C ATOM 689 CG LYS A 46 -0.153 -12.038 -11.678 1.00 0.00 C ATOM 690 CD LYS A 46 0.598 -13.350 -11.855 1.00 0.00 C ATOM 691 CE LYS A 46 0.014 -14.178 -12.989 1.00 0.00 C ATOM 692 NZ LYS A 46 -0.112 -13.390 -14.246 1.00 0.00 N ATOM 0 H LYS A 46 -3.093 -10.409 -8.888 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.513 -12.545 -9.241 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.805 -13.323 -11.237 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.266 -11.714 -11.759 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.211 -11.519 -12.635 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.400 -11.391 -10.997 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.649 -13.144 -12.057 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.558 -13.921 -10.928 1.00 0.00 H new ATOM 0 HE2 LYS A 46 0.648 -15.047 -13.167 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.967 -14.553 -12.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.217 -14.038 -15.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.947 -12.773 -14.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.740 -12.808 -14.378 1.00 0.00 H new ATOM 706 N ILE A 47 -0.326 -11.054 -7.890 1.00 0.00 N ATOM 707 CA ILE A 47 0.842 -11.075 -7.018 1.00 0.00 C ATOM 708 C ILE A 47 0.692 -12.151 -5.947 1.00 0.00 C ATOM 709 O ILE A 47 -0.388 -12.328 -5.384 1.00 0.00 O ATOM 710 CB ILE A 47 1.058 -9.709 -6.334 1.00 0.00 C ATOM 711 CG1 ILE A 47 0.832 -8.571 -7.330 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.455 -9.624 -5.741 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.087 -7.199 -6.747 1.00 0.00 C ATOM 0 H ILE A 47 -0.973 -10.286 -7.711 1.00 0.00 H new ATOM 0 HA ILE A 47 1.708 -11.297 -7.642 1.00 0.00 H new ATOM 0 HB ILE A 47 0.334 -9.611 -5.525 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.484 -8.718 -8.191 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.194 -8.617 -7.695 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.589 -8.654 -5.263 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.585 -10.414 -5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.194 -9.743 -6.533 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.907 -6.441 -7.509 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.417 -7.032 -5.904 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.121 -7.134 -6.407 1.00 0.00 H new ATOM 725 N PRO A 48 1.770 -12.900 -5.661 1.00 0.00 N ATOM 726 CA PRO A 48 1.758 -13.959 -4.654 1.00 0.00 C ATOM 727 C PRO A 48 0.975 -13.560 -3.407 1.00 0.00 C ATOM 728 O PRO A 48 1.157 -12.467 -2.871 1.00 0.00 O ATOM 729 CB PRO A 48 3.245 -14.167 -4.319 1.00 0.00 C ATOM 730 CG PRO A 48 4.002 -13.169 -5.143 1.00 0.00 C ATOM 731 CD PRO A 48 3.094 -12.767 -6.269 1.00 0.00 C ATOM 0 HA PRO A 48 1.269 -14.861 -5.021 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.430 -14.014 -3.256 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.559 -15.184 -4.554 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.282 -12.303 -4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.926 -13.603 -5.526 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.288 -11.748 -6.604 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.210 -13.416 -7.137 1.00 0.00 H new ATOM 739 N GLU A 49 0.092 -14.448 -2.962 1.00 0.00 N ATOM 740 CA GLU A 49 -0.733 -14.186 -1.789 1.00 0.00 C ATOM 741 C GLU A 49 0.109 -14.143 -0.519 1.00 0.00 C ATOM 742 O GLU A 49 -0.063 -14.965 0.381 1.00 0.00 O ATOM 743 CB GLU A 49 -1.817 -15.257 -1.656 1.00 0.00 C ATOM 744 CG GLU A 49 -2.855 -14.942 -0.591 1.00 0.00 C ATOM 745 CD GLU A 49 -3.279 -16.168 0.192 1.00 0.00 C ATOM 746 OE1 GLU A 49 -2.390 -16.936 0.618 1.00 0.00 O ATOM 747 OE2 GLU A 49 -4.498 -16.362 0.379 1.00 0.00 O ATOM 0 H GLU A 49 -0.070 -15.356 -3.397 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.202 -13.211 -1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.318 -15.376 -2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.346 -16.212 -1.422 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.451 -14.199 0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.731 -14.497 -1.063 1.00 0.00 H new ATOM 754 N GLN A 50 1.016 -13.174 -0.449 1.00 0.00 N ATOM 755 CA GLN A 50 1.874 -13.014 0.719 1.00 0.00 C ATOM 756 C GLN A 50 1.174 -12.189 1.793 1.00 0.00 C ATOM 757 O GLN A 50 0.952 -12.662 2.907 1.00 0.00 O ATOM 758 CB GLN A 50 3.191 -12.344 0.324 1.00 0.00 C ATOM 759 CG GLN A 50 3.803 -12.906 -0.950 1.00 0.00 C ATOM 760 CD GLN A 50 5.134 -13.583 -0.710 1.00 0.00 C ATOM 761 OE1 GLN A 50 5.319 -14.285 0.284 1.00 0.00 O ATOM 762 NE2 GLN A 50 6.071 -13.376 -1.626 1.00 0.00 N ATOM 0 H GLN A 50 1.176 -12.488 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 50 2.086 -14.004 1.123 1.00 0.00 H new ATOM 0 HB2 GLN A 50 3.020 -11.275 0.194 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.905 -12.456 1.140 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.111 -13.621 -1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 50 3.935 -12.099 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.873 -12.786 -2.434 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.990 -13.807 -1.522 1.00 0.00 H new ATOM 771 N TYR A 51 0.835 -10.950 1.449 1.00 0.00 N ATOM 772 CA TYR A 51 0.154 -10.057 2.378 1.00 0.00 C ATOM 773 C TYR A 51 -0.915 -9.243 1.659 1.00 0.00 C ATOM 774 O TYR A 51 -1.129 -8.070 1.966 1.00 0.00 O ATOM 775 CB TYR A 51 1.161 -9.118 3.047 1.00 0.00 C ATOM 776 CG TYR A 51 2.494 -9.769 3.340 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.637 -10.658 4.398 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.609 -9.492 2.560 1.00 0.00 C ATOM 779 CE1 TYR A 51 3.854 -11.253 4.669 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.829 -10.084 2.824 1.00 0.00 C ATOM 781 CZ TYR A 51 4.947 -10.964 3.879 1.00 0.00 C ATOM 782 OH TYR A 51 6.160 -11.554 4.147 1.00 0.00 O ATOM 0 H TYR A 51 1.021 -10.542 0.533 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.328 -10.666 3.143 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.322 -8.253 2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.735 -8.746 3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.783 -10.888 5.018 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.521 -8.802 1.733 1.00 0.00 H new ATOM 0 HE1 TYR A 51 3.949 -11.941 5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.686 -9.859 2.207 1.00 0.00 H new ATOM 0 HH TYR A 51 6.825 -11.245 3.497 1.00 0.00 H new ATOM 792 N ARG A 52 -1.576 -9.871 0.691 1.00 0.00 N ATOM 793 CA ARG A 52 -2.614 -9.209 -0.081 1.00 0.00 C ATOM 794 C ARG A 52 -3.617 -8.505 0.829 1.00 0.00 C ATOM 795 O ARG A 52 -3.980 -7.353 0.591 1.00 0.00 O ATOM 796 CB ARG A 52 -3.330 -10.231 -0.963 1.00 0.00 C ATOM 797 CG ARG A 52 -3.506 -9.772 -2.400 1.00 0.00 C ATOM 798 CD ARG A 52 -2.496 -10.433 -3.323 1.00 0.00 C ATOM 799 NE ARG A 52 -1.185 -9.794 -3.248 1.00 0.00 N ATOM 800 CZ ARG A 52 -0.934 -8.571 -3.705 1.00 0.00 C ATOM 801 NH1 ARG A 52 -1.903 -7.859 -4.265 1.00 0.00 N ATOM 802 NH2 ARG A 52 0.285 -8.058 -3.601 1.00 0.00 N ATOM 0 H ARG A 52 -1.408 -10.841 0.424 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.144 -8.452 -0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.767 -11.164 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.310 -10.445 -0.536 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.516 -10.006 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.395 -8.689 -2.453 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.401 -11.487 -3.061 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.861 -10.391 -4.349 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.419 -10.315 -2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -2.842 -8.250 -4.345 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -1.709 -6.921 -4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.032 -8.602 -3.170 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.475 -7.119 -3.952 1.00 0.00 H new ATOM 816 N MET A 53 -4.057 -9.201 1.872 1.00 0.00 N ATOM 817 CA MET A 53 -5.016 -8.635 2.813 1.00 0.00 C ATOM 818 C MET A 53 -4.434 -7.411 3.512 1.00 0.00 C ATOM 819 O MET A 53 -5.084 -6.369 3.603 1.00 0.00 O ATOM 820 CB MET A 53 -5.427 -9.683 3.850 1.00 0.00 C ATOM 821 CG MET A 53 -4.251 -10.351 4.540 1.00 0.00 C ATOM 822 SD MET A 53 -4.521 -12.110 4.829 1.00 0.00 S ATOM 823 CE MET A 53 -3.841 -12.808 3.326 1.00 0.00 C ATOM 0 H MET A 53 -3.766 -10.155 2.086 1.00 0.00 H new ATOM 0 HA MET A 53 -5.898 -8.326 2.252 1.00 0.00 H new ATOM 0 HB2 MET A 53 -6.057 -9.209 4.602 1.00 0.00 H new ATOM 0 HB3 MET A 53 -6.032 -10.447 3.362 1.00 0.00 H new ATOM 0 HG2 MET A 53 -3.356 -10.220 3.932 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.064 -9.855 5.492 1.00 0.00 H new ATOM 0 HE1 MET A 53 -3.935 -13.894 3.354 1.00 0.00 H new ATOM 0 HE2 MET A 53 -4.385 -12.419 2.465 1.00 0.00 H new ATOM 0 HE3 MET A 53 -2.789 -12.537 3.242 1.00 0.00 H new ATOM 833 N THR A 54 -3.206 -7.540 4.004 1.00 0.00 N ATOM 834 CA THR A 54 -2.536 -6.436 4.681 1.00 0.00 C ATOM 835 C THR A 54 -2.519 -5.198 3.793 1.00 0.00 C ATOM 836 O THR A 54 -2.716 -4.079 4.264 1.00 0.00 O ATOM 837 CB THR A 54 -1.102 -6.830 5.053 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.104 -7.832 6.055 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.266 -5.671 5.562 1.00 0.00 C ATOM 0 H THR A 54 -2.656 -8.397 3.947 1.00 0.00 H new ATOM 0 HA THR A 54 -3.088 -6.207 5.593 1.00 0.00 H new ATOM 0 HB THR A 54 -0.656 -7.193 4.127 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.181 -8.073 6.279 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.736 -6.024 5.806 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.202 -4.902 4.792 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.730 -5.252 6.455 1.00 0.00 H new ATOM 847 N ILE A 55 -2.279 -5.410 2.503 1.00 0.00 N ATOM 848 CA ILE A 55 -2.224 -4.312 1.550 1.00 0.00 C ATOM 849 C ILE A 55 -3.570 -3.604 1.449 1.00 0.00 C ATOM 850 O ILE A 55 -3.668 -2.406 1.718 1.00 0.00 O ATOM 851 CB ILE A 55 -1.786 -4.791 0.157 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.481 -5.582 0.257 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.619 -3.604 -0.778 1.00 0.00 C ATOM 854 CD1 ILE A 55 -0.381 -6.714 -0.742 1.00 0.00 C ATOM 0 H ILE A 55 -2.120 -6.332 2.096 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.480 -3.608 1.922 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.557 -5.445 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.358 -4.902 0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.388 -5.988 1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.309 -3.956 -1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.567 -3.073 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.861 -2.930 -0.378 1.00 0.00 H new ATOM 0 HD11 ILE A 55 0.570 -7.230 -0.613 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.200 -7.415 -0.580 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -0.441 -6.313 -1.754 1.00 0.00 H new ATOM 866 N TRP A 56 -4.611 -4.347 1.086 1.00 0.00 N ATOM 867 CA TRP A 56 -5.950 -3.783 0.992 1.00 0.00 C ATOM 868 C TRP A 56 -6.290 -3.012 2.270 1.00 0.00 C ATOM 869 O TRP A 56 -6.789 -1.887 2.217 1.00 0.00 O ATOM 870 CB TRP A 56 -6.964 -4.907 0.741 1.00 0.00 C ATOM 871 CG TRP A 56 -8.383 -4.541 1.046 1.00 0.00 C ATOM 872 CD1 TRP A 56 -9.012 -3.367 0.754 1.00 0.00 C ATOM 873 CD2 TRP A 56 -9.344 -5.354 1.720 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.310 -3.406 1.201 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.537 -4.616 1.796 1.00 0.00 C ATOM 876 CE3 TRP A 56 -9.311 -6.640 2.263 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.686 -5.114 2.391 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -10.455 -7.139 2.858 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.630 -6.378 2.917 1.00 0.00 C ATOM 0 H TRP A 56 -4.552 -5.338 0.853 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.992 -3.084 0.157 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.897 -5.213 -0.303 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.687 -5.771 1.345 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.557 -2.530 0.246 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.993 -2.655 1.105 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.410 -7.233 2.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.592 -4.527 2.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -10.443 -8.131 3.284 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.509 -6.796 3.386 1.00 0.00 H new ATOM 890 N ARG A 57 -5.992 -3.621 3.412 1.00 0.00 N ATOM 891 CA ARG A 57 -6.244 -2.992 4.703 1.00 0.00 C ATOM 892 C ARG A 57 -5.563 -1.631 4.779 1.00 0.00 C ATOM 893 O ARG A 57 -6.193 -0.626 5.109 1.00 0.00 O ATOM 894 CB ARG A 57 -5.745 -3.888 5.840 1.00 0.00 C ATOM 895 CG ARG A 57 -6.271 -5.312 5.771 1.00 0.00 C ATOM 896 CD ARG A 57 -7.178 -5.631 6.949 1.00 0.00 C ATOM 897 NE ARG A 57 -7.096 -7.036 7.338 1.00 0.00 N ATOM 898 CZ ARG A 57 -7.675 -7.533 8.427 1.00 0.00 C ATOM 899 NH1 ARG A 57 -8.374 -6.741 9.230 1.00 0.00 N ATOM 900 NH2 ARG A 57 -7.555 -8.821 8.714 1.00 0.00 N ATOM 0 H ARG A 57 -5.575 -4.550 3.470 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.320 -2.852 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.655 -3.911 5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.038 -3.448 6.793 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.820 -5.453 4.840 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.434 -6.010 5.756 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.905 -5.003 7.797 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.208 -5.386 6.690 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.565 -7.671 6.742 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.468 -5.749 9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.817 -7.124 10.065 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -7.018 -9.433 8.099 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.000 -9.201 9.550 1.00 0.00 H new ATOM 914 N GLY A 58 -4.274 -1.608 4.467 1.00 0.00 N ATOM 915 CA GLY A 58 -3.529 -0.365 4.484 1.00 0.00 C ATOM 916 C GLY A 58 -4.153 0.678 3.583 1.00 0.00 C ATOM 917 O GLY A 58 -4.248 1.851 3.949 1.00 0.00 O ATOM 0 H GLY A 58 -3.730 -2.429 4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.483 0.017 5.504 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.503 -0.552 4.167 1.00 0.00 H new ATOM 921 N LEU A 59 -4.592 0.246 2.407 1.00 0.00 N ATOM 922 CA LEU A 59 -5.238 1.140 1.457 1.00 0.00 C ATOM 923 C LEU A 59 -6.518 1.709 2.055 1.00 0.00 C ATOM 924 O LEU A 59 -6.897 2.846 1.774 1.00 0.00 O ATOM 925 CB LEU A 59 -5.549 0.398 0.157 1.00 0.00 C ATOM 926 CG LEU A 59 -4.890 0.982 -1.092 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.398 1.175 -0.869 1.00 0.00 C ATOM 928 CD2 LEU A 59 -5.141 0.084 -2.291 1.00 0.00 C ATOM 0 H LEU A 59 -4.512 -0.720 2.089 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.558 1.963 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.234 -0.640 0.264 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.629 0.390 0.010 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.333 1.957 -1.293 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.946 1.592 -1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.240 1.858 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -2.937 0.214 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.666 0.513 -3.173 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.724 -0.905 -2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.214 -0.002 -2.463 1.00 0.00 H new ATOM 940 N GLN A 60 -7.178 0.909 2.885 1.00 0.00 N ATOM 941 CA GLN A 60 -8.401 1.342 3.546 1.00 0.00 C ATOM 942 C GLN A 60 -8.088 2.398 4.597 1.00 0.00 C ATOM 943 O GLN A 60 -8.925 3.244 4.913 1.00 0.00 O ATOM 944 CB GLN A 60 -9.108 0.149 4.193 1.00 0.00 C ATOM 945 CG GLN A 60 -9.673 -0.841 3.187 1.00 0.00 C ATOM 946 CD GLN A 60 -10.573 -1.876 3.830 1.00 0.00 C ATOM 947 OE1 GLN A 60 -10.032 -3.067 4.063 1.00 0.00 O flip ATOM 948 NE2 GLN A 60 -11.740 -1.609 4.118 1.00 0.00 N flip ATOM 0 H GLN A 60 -6.886 -0.041 3.115 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.063 1.777 2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.405 -0.369 4.845 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.918 0.515 4.824 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.235 -0.299 2.426 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.851 -1.345 2.678 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.114 -0.681 3.921 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -12.332 -2.316 4.554 1.00 0.00 H new ATOM 957 N ASP A 61 -6.870 2.351 5.126 1.00 0.00 N ATOM 958 CA ASP A 61 -6.432 3.316 6.125 1.00 0.00 C ATOM 959 C ASP A 61 -6.433 4.724 5.541 1.00 0.00 C ATOM 960 O ASP A 61 -6.708 5.698 6.241 1.00 0.00 O ATOM 961 CB ASP A 61 -5.033 2.960 6.631 1.00 0.00 C ATOM 962 CG ASP A 61 -4.949 2.951 8.144 1.00 0.00 C ATOM 963 OD1 ASP A 61 -5.614 2.099 8.770 1.00 0.00 O ATOM 964 OD2 ASP A 61 -4.221 3.798 8.703 1.00 0.00 O ATOM 0 H ASP A 61 -6.168 1.653 4.878 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.128 3.284 6.963 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -4.750 1.979 6.249 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.313 3.676 6.234 1.00 0.00 H new