USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 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 Set 1.1: A 19 CYS SG : rot 180:sc= -1.48 USER MOD Set 1.2: A 50 GLN : amide:sc= -0.19 K(o=-1.7,f=-2.5) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 37:sc= -2.71! USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -69:sc= 0.457 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0273 K(o=-0.027,f=-1.3!) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc=0.000268 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 123:sc= 0.366 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -2.43 F(o=-4.5!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 89 N LEU A 7 3.904 7.569 -0.563 1.00 0.00 N ATOM 90 CA LEU A 7 3.458 6.334 -1.194 1.00 0.00 C ATOM 91 C LEU A 7 4.434 5.193 -0.927 1.00 0.00 C ATOM 92 O LEU A 7 4.058 4.160 -0.378 1.00 0.00 O ATOM 93 CB LEU A 7 3.293 6.539 -2.702 1.00 0.00 C ATOM 94 CG LEU A 7 3.042 5.264 -3.514 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.350 4.530 -3.770 1.00 0.00 C ATOM 96 CD2 LEU A 7 2.049 4.358 -2.803 1.00 0.00 C ATOM 0 HA LEU A 7 2.494 6.066 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.463 7.226 -2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.191 7.024 -3.086 1.00 0.00 H new ATOM 0 HG LEU A 7 2.613 5.549 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.153 3.627 -4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.027 5.177 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.808 4.259 -2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.886 3.459 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.445 4.080 -1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.103 4.885 -2.675 1.00 0.00 H new ATOM 108 N VAL A 8 5.687 5.383 -1.328 1.00 0.00 N ATOM 109 CA VAL A 8 6.713 4.362 -1.143 1.00 0.00 C ATOM 110 C VAL A 8 6.888 4.008 0.331 1.00 0.00 C ATOM 111 O VAL A 8 6.980 2.834 0.691 1.00 0.00 O ATOM 112 CB VAL A 8 8.070 4.822 -1.709 1.00 0.00 C ATOM 113 CG1 VAL A 8 9.054 3.662 -1.749 1.00 0.00 C ATOM 114 CG2 VAL A 8 7.895 5.430 -3.092 1.00 0.00 C ATOM 0 H VAL A 8 6.017 6.234 -1.783 1.00 0.00 H new ATOM 0 HA VAL A 8 6.376 3.479 -1.686 1.00 0.00 H new ATOM 0 HB VAL A 8 8.475 5.589 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.006 4.007 -2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.204 3.277 -0.740 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.657 2.870 -2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.865 5.749 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.466 4.687 -3.764 1.00 0.00 H new ATOM 0 HG23 VAL A 8 7.229 6.291 -3.030 1.00 0.00 H new ATOM 124 N SER A 9 6.943 5.031 1.178 1.00 0.00 N ATOM 125 CA SER A 9 7.129 4.831 2.611 1.00 0.00 C ATOM 126 C SER A 9 6.010 3.980 3.207 1.00 0.00 C ATOM 127 O SER A 9 6.221 3.258 4.181 1.00 0.00 O ATOM 128 CB SER A 9 7.196 6.181 3.326 1.00 0.00 C ATOM 129 OG SER A 9 6.790 6.067 4.680 1.00 0.00 O ATOM 0 H SER A 9 6.861 6.008 0.896 1.00 0.00 H new ATOM 0 HA SER A 9 8.069 4.298 2.754 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.214 6.569 3.281 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.558 6.899 2.812 1.00 0.00 H new ATOM 0 HG SER A 9 6.844 6.945 5.113 1.00 0.00 H new ATOM 135 N PHE A 10 4.819 4.076 2.624 1.00 0.00 N ATOM 136 CA PHE A 10 3.669 3.325 3.118 1.00 0.00 C ATOM 137 C PHE A 10 3.593 1.943 2.479 1.00 0.00 C ATOM 138 O PHE A 10 3.485 0.933 3.175 1.00 0.00 O ATOM 139 CB PHE A 10 2.376 4.095 2.843 1.00 0.00 C ATOM 140 CG PHE A 10 2.112 5.198 3.829 1.00 0.00 C ATOM 141 CD1 PHE A 10 3.097 6.123 4.132 1.00 0.00 C ATOM 142 CD2 PHE A 10 0.879 5.307 4.452 1.00 0.00 C ATOM 143 CE1 PHE A 10 2.857 7.138 5.039 1.00 0.00 C ATOM 144 CE2 PHE A 10 0.634 6.319 5.359 1.00 0.00 C ATOM 145 CZ PHE A 10 1.624 7.237 5.654 1.00 0.00 C ATOM 0 H PHE A 10 4.625 4.663 1.813 1.00 0.00 H new ATOM 0 HA PHE A 10 3.792 3.197 4.193 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.422 4.519 1.840 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.538 3.398 2.857 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.063 6.051 3.655 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.101 4.593 4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.633 7.854 5.267 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.331 6.393 5.838 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.434 8.029 6.363 1.00 0.00 H new ATOM 155 N LEU A 11 3.646 1.905 1.150 1.00 0.00 N ATOM 156 CA LEU A 11 3.579 0.647 0.413 1.00 0.00 C ATOM 157 C LEU A 11 4.491 -0.403 1.034 1.00 0.00 C ATOM 158 O LEU A 11 4.058 -1.508 1.354 1.00 0.00 O ATOM 159 CB LEU A 11 3.973 0.874 -1.048 1.00 0.00 C ATOM 160 CG LEU A 11 3.573 -0.247 -2.010 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.499 -1.443 -1.850 1.00 0.00 C ATOM 162 CD2 LEU A 11 2.125 -0.657 -1.781 1.00 0.00 C ATOM 0 H LEU A 11 3.735 2.733 0.561 1.00 0.00 H new ATOM 0 HA LEU A 11 2.553 0.282 0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.519 1.804 -1.390 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.053 1.008 -1.100 1.00 0.00 H new ATOM 0 HG LEU A 11 3.666 0.126 -3.030 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.199 -2.230 -2.542 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.524 -1.141 -2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.438 -1.816 -0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.859 -1.455 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.005 -1.011 -0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.473 0.201 -1.948 1.00 0.00 H new ATOM 174 N THR A 12 5.755 -0.043 1.209 1.00 0.00 N ATOM 175 CA THR A 12 6.733 -0.949 1.793 1.00 0.00 C ATOM 176 C THR A 12 6.521 -1.085 3.297 1.00 0.00 C ATOM 177 O THR A 12 6.502 -2.195 3.833 1.00 0.00 O ATOM 178 CB THR A 12 8.150 -0.447 1.510 1.00 0.00 C ATOM 179 OG1 THR A 12 8.347 -0.265 0.119 1.00 0.00 O ATOM 180 CG2 THR A 12 9.227 -1.383 2.009 1.00 0.00 C ATOM 0 H THR A 12 6.127 0.872 0.954 1.00 0.00 H new ATOM 0 HA THR A 12 6.602 -1.930 1.337 1.00 0.00 H new ATOM 0 HB THR A 12 8.236 0.497 2.048 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.258 0.058 -0.043 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.207 -0.967 1.776 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.132 -1.505 3.088 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.120 -2.353 1.523 1.00 0.00 H new ATOM 188 N GLY A 13 6.365 0.052 3.971 1.00 0.00 N ATOM 189 CA GLY A 13 6.165 0.045 5.410 1.00 0.00 C ATOM 190 C GLY A 13 5.020 -0.852 5.831 1.00 0.00 C ATOM 191 O GLY A 13 4.975 -1.327 6.965 1.00 0.00 O ATOM 0 H GLY A 13 6.374 0.979 3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.081 -0.286 5.899 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.971 1.062 5.752 1.00 0.00 H new ATOM 195 N LEU A 14 4.090 -1.080 4.913 1.00 0.00 N ATOM 196 CA LEU A 14 2.941 -1.927 5.177 1.00 0.00 C ATOM 197 C LEU A 14 3.368 -3.354 5.509 1.00 0.00 C ATOM 198 O LEU A 14 2.591 -4.130 6.064 1.00 0.00 O ATOM 199 CB LEU A 14 2.032 -1.934 3.950 1.00 0.00 C ATOM 200 CG LEU A 14 0.550 -1.697 4.229 1.00 0.00 C ATOM 201 CD1 LEU A 14 0.363 -0.531 5.186 1.00 0.00 C ATOM 202 CD2 LEU A 14 -0.187 -1.442 2.927 1.00 0.00 C ATOM 0 H LEU A 14 4.112 -0.685 3.973 1.00 0.00 H new ATOM 0 HA LEU A 14 2.407 -1.527 6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.380 -1.168 3.257 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.140 -2.894 3.445 1.00 0.00 H new ATOM 0 HG LEU A 14 0.136 -2.589 4.699 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.700 -0.379 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.868 -0.748 6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.787 0.372 4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.244 -1.274 3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.232 -0.562 2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.079 -2.307 2.272 1.00 0.00 H new ATOM 214 N GLY A 15 4.601 -3.698 5.152 1.00 0.00 N ATOM 215 CA GLY A 15 5.099 -5.036 5.403 1.00 0.00 C ATOM 216 C GLY A 15 5.405 -5.786 4.121 1.00 0.00 C ATOM 217 O GLY A 15 5.496 -7.014 4.119 1.00 0.00 O ATOM 0 H GLY A 15 5.264 -3.073 4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.002 -4.977 6.011 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.361 -5.593 5.980 1.00 0.00 H new ATOM 221 N CYS A 16 5.556 -5.046 3.024 1.00 0.00 N ATOM 222 CA CYS A 16 5.859 -5.654 1.733 1.00 0.00 C ATOM 223 C CYS A 16 6.976 -4.892 1.025 1.00 0.00 C ATOM 224 O CYS A 16 6.730 -4.151 0.073 1.00 0.00 O ATOM 225 CB CYS A 16 4.610 -5.695 0.847 1.00 0.00 C ATOM 226 SG CYS A 16 3.502 -4.282 1.054 1.00 0.00 S ATOM 0 H CYS A 16 5.474 -4.030 3.004 1.00 0.00 H new ATOM 0 HA CYS A 16 6.194 -6.676 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.921 -5.748 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.057 -6.610 1.061 1.00 0.00 H new ATOM 0 HG CYS A 16 4.204 -3.204 1.240 1.00 0.00 H new ATOM 232 N PRO A 17 8.225 -5.064 1.489 1.00 0.00 N ATOM 233 CA PRO A 17 9.383 -4.393 0.909 1.00 0.00 C ATOM 234 C PRO A 17 9.955 -5.135 -0.297 1.00 0.00 C ATOM 235 O PRO A 17 11.033 -4.797 -0.787 1.00 0.00 O ATOM 236 CB PRO A 17 10.384 -4.389 2.062 1.00 0.00 C ATOM 237 CG PRO A 17 10.057 -5.606 2.865 1.00 0.00 C ATOM 238 CD PRO A 17 8.603 -5.927 2.622 1.00 0.00 C ATOM 0 HA PRO A 17 9.135 -3.402 0.528 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.409 -4.423 1.694 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.291 -3.484 2.662 1.00 0.00 H new ATOM 0 HG2 PRO A 17 10.690 -6.443 2.569 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.239 -5.427 3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.463 -6.981 2.383 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.996 -5.716 3.503 1.00 0.00 H new ATOM 246 N ASN A 18 9.229 -6.140 -0.777 1.00 0.00 N ATOM 247 CA ASN A 18 9.663 -6.909 -1.935 1.00 0.00 C ATOM 248 C ASN A 18 8.495 -7.197 -2.877 1.00 0.00 C ATOM 249 O ASN A 18 8.589 -8.061 -3.749 1.00 0.00 O ATOM 250 CB ASN A 18 10.309 -8.223 -1.488 1.00 0.00 C ATOM 251 CG ASN A 18 11.767 -8.315 -1.891 1.00 0.00 C ATOM 252 OD1 ASN A 18 12.631 -7.672 -1.294 1.00 0.00 O ATOM 253 ND2 ASN A 18 12.049 -9.115 -2.913 1.00 0.00 N ATOM 0 H ASN A 18 8.338 -6.440 -0.381 1.00 0.00 H new ATOM 0 HA ASN A 18 10.399 -6.313 -2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 18 10.227 -8.315 -0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 18 9.761 -9.060 -1.921 1.00 0.00 H new ATOM 0 HD21 ASN A 18 13.013 -9.215 -3.232 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.302 -9.630 -3.379 1.00 0.00 H new ATOM 260 N CYS A 19 7.396 -6.464 -2.703 1.00 0.00 N ATOM 261 CA CYS A 19 6.217 -6.644 -3.541 1.00 0.00 C ATOM 262 C CYS A 19 5.940 -5.397 -4.375 1.00 0.00 C ATOM 263 O CYS A 19 5.278 -5.467 -5.411 1.00 0.00 O ATOM 264 CB CYS A 19 4.997 -6.975 -2.679 1.00 0.00 C ATOM 265 SG CYS A 19 5.352 -8.083 -1.294 1.00 0.00 S ATOM 0 H CYS A 19 7.300 -5.741 -1.990 1.00 0.00 H new ATOM 0 HA CYS A 19 6.412 -7.475 -4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.577 -6.047 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.233 -7.431 -3.309 1.00 0.00 H new ATOM 0 HG CYS A 19 4.260 -8.303 -0.623 1.00 0.00 H new ATOM 271 N ILE A 20 6.451 -4.254 -3.923 1.00 0.00 N ATOM 272 CA ILE A 20 6.259 -2.998 -4.636 1.00 0.00 C ATOM 273 C ILE A 20 6.617 -3.147 -6.109 1.00 0.00 C ATOM 274 O ILE A 20 5.968 -2.564 -6.976 1.00 0.00 O ATOM 275 CB ILE A 20 7.106 -1.867 -4.025 1.00 0.00 C ATOM 276 CG1 ILE A 20 6.861 -0.556 -4.775 1.00 0.00 C ATOM 277 CG2 ILE A 20 8.581 -2.236 -4.061 1.00 0.00 C ATOM 278 CD1 ILE A 20 6.895 0.668 -3.886 1.00 0.00 C ATOM 0 H ILE A 20 7.000 -4.174 -3.067 1.00 0.00 H new ATOM 0 HA ILE A 20 5.204 -2.739 -4.543 1.00 0.00 H new ATOM 0 HB ILE A 20 6.810 -1.729 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.614 -0.448 -5.556 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.892 -0.607 -5.271 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.169 -1.428 -3.626 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.741 -3.150 -3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.891 -2.395 -5.094 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.713 1.559 -4.487 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.124 0.583 -3.120 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.872 0.745 -3.410 1.00 0.00 H new ATOM 290 N GLU A 21 7.650 -3.935 -6.388 1.00 0.00 N ATOM 291 CA GLU A 21 8.075 -4.171 -7.761 1.00 0.00 C ATOM 292 C GLU A 21 6.929 -4.750 -8.580 1.00 0.00 C ATOM 293 O GLU A 21 6.684 -4.329 -9.710 1.00 0.00 O ATOM 294 CB GLU A 21 9.273 -5.121 -7.793 1.00 0.00 C ATOM 295 CG GLU A 21 9.000 -6.470 -7.150 1.00 0.00 C ATOM 296 CD GLU A 21 10.271 -7.226 -6.816 1.00 0.00 C ATOM 297 OE1 GLU A 21 11.137 -7.351 -7.708 1.00 0.00 O ATOM 298 OE2 GLU A 21 10.400 -7.693 -5.666 1.00 0.00 O ATOM 0 H GLU A 21 8.206 -4.419 -5.683 1.00 0.00 H new ATOM 0 HA GLU A 21 8.372 -3.217 -8.197 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.575 -5.277 -8.829 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.113 -4.649 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.419 -6.323 -6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.390 -7.072 -7.823 1.00 0.00 H new ATOM 305 N TYR A 22 6.221 -5.709 -7.993 1.00 0.00 N ATOM 306 CA TYR A 22 5.083 -6.334 -8.658 1.00 0.00 C ATOM 307 C TYR A 22 3.917 -5.358 -8.748 1.00 0.00 C ATOM 308 O TYR A 22 3.142 -5.386 -9.703 1.00 0.00 O ATOM 309 CB TYR A 22 4.651 -7.593 -7.905 1.00 0.00 C ATOM 310 CG TYR A 22 5.740 -8.633 -7.789 1.00 0.00 C ATOM 311 CD1 TYR A 22 6.731 -8.520 -6.823 1.00 0.00 C ATOM 312 CD2 TYR A 22 5.781 -9.723 -8.648 1.00 0.00 C ATOM 313 CE1 TYR A 22 7.730 -9.468 -6.714 1.00 0.00 C ATOM 314 CE2 TYR A 22 6.777 -10.675 -8.546 1.00 0.00 C ATOM 315 CZ TYR A 22 7.748 -10.542 -7.578 1.00 0.00 C ATOM 316 OH TYR A 22 8.743 -11.489 -7.471 1.00 0.00 O ATOM 0 H TYR A 22 6.415 -6.070 -7.059 1.00 0.00 H new ATOM 0 HA TYR A 22 5.387 -6.613 -9.667 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.320 -7.312 -6.905 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.793 -8.033 -8.413 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.721 -7.678 -6.147 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.022 -9.828 -9.409 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.493 -9.368 -5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.794 -11.518 -9.221 1.00 0.00 H new ATOM 0 HH TYR A 22 8.611 -12.181 -8.153 1.00 0.00 H new ATOM 326 N PHE A 23 3.803 -4.493 -7.747 1.00 0.00 N ATOM 327 CA PHE A 23 2.742 -3.495 -7.718 1.00 0.00 C ATOM 328 C PHE A 23 3.026 -2.383 -8.722 1.00 0.00 C ATOM 329 O PHE A 23 2.192 -2.068 -9.570 1.00 0.00 O ATOM 330 CB PHE A 23 2.604 -2.908 -6.311 1.00 0.00 C ATOM 331 CG PHE A 23 1.735 -3.726 -5.400 1.00 0.00 C ATOM 332 CD1 PHE A 23 0.364 -3.786 -5.599 1.00 0.00 C ATOM 333 CD2 PHE A 23 2.286 -4.432 -4.343 1.00 0.00 C ATOM 334 CE1 PHE A 23 -0.439 -4.537 -4.762 1.00 0.00 C ATOM 335 CE2 PHE A 23 1.488 -5.185 -3.503 1.00 0.00 C ATOM 336 CZ PHE A 23 0.123 -5.238 -3.713 1.00 0.00 C ATOM 0 H PHE A 23 4.433 -4.463 -6.945 1.00 0.00 H new ATOM 0 HA PHE A 23 1.805 -3.981 -7.992 1.00 0.00 H new ATOM 0 HB2 PHE A 23 3.595 -2.815 -5.867 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.192 -1.902 -6.385 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.081 -3.240 -6.417 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.352 -4.393 -4.174 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.505 -4.576 -4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.930 -5.732 -2.683 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.503 -5.826 -3.058 1.00 0.00 H new ATOM 346 N THR A 24 4.220 -1.805 -8.630 1.00 0.00 N ATOM 347 CA THR A 24 4.626 -0.732 -9.532 1.00 0.00 C ATOM 348 C THR A 24 4.395 -1.123 -10.989 1.00 0.00 C ATOM 349 O THR A 24 4.159 -0.268 -11.841 1.00 0.00 O ATOM 350 CB THR A 24 6.102 -0.391 -9.317 1.00 0.00 C ATOM 351 OG1 THR A 24 6.906 -1.553 -9.427 1.00 0.00 O ATOM 352 CG2 THR A 24 6.381 0.237 -7.970 1.00 0.00 C ATOM 0 H THR A 24 4.924 -2.062 -7.939 1.00 0.00 H new ATOM 0 HA THR A 24 4.016 0.144 -9.309 1.00 0.00 H new ATOM 0 HB THR A 24 6.348 0.333 -10.094 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.729 -2.146 -8.668 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.446 0.454 -7.883 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.813 1.163 -7.876 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.085 -0.452 -7.179 1.00 0.00 H new ATOM 360 N SER A 25 4.471 -2.421 -11.268 1.00 0.00 N ATOM 361 CA SER A 25 4.282 -2.923 -12.625 1.00 0.00 C ATOM 362 C SER A 25 3.001 -2.373 -13.244 1.00 0.00 C ATOM 363 O SER A 25 2.898 -2.243 -14.464 1.00 0.00 O ATOM 364 CB SER A 25 4.243 -4.453 -12.622 1.00 0.00 C ATOM 365 OG SER A 25 5.509 -4.997 -12.951 1.00 0.00 O ATOM 0 H SER A 25 4.662 -3.143 -10.574 1.00 0.00 H new ATOM 0 HA SER A 25 5.125 -2.585 -13.228 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.935 -4.810 -11.639 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.497 -4.802 -13.336 1.00 0.00 H new ATOM 0 HG SER A 25 5.457 -5.976 -12.940 1.00 0.00 H new ATOM 371 N GLN A 26 2.027 -2.055 -12.399 1.00 0.00 N ATOM 372 CA GLN A 26 0.748 -1.529 -12.872 1.00 0.00 C ATOM 373 C GLN A 26 0.692 -0.012 -12.722 1.00 0.00 C ATOM 374 O GLN A 26 0.213 0.693 -13.610 1.00 0.00 O ATOM 375 CB GLN A 26 -0.415 -2.166 -12.103 1.00 0.00 C ATOM 376 CG GLN A 26 -0.139 -3.584 -11.624 1.00 0.00 C ATOM 377 CD GLN A 26 -0.197 -4.602 -12.745 1.00 0.00 C ATOM 378 OE1 GLN A 26 -0.744 -4.336 -13.815 1.00 0.00 O ATOM 379 NE2 GLN A 26 0.368 -5.780 -12.504 1.00 0.00 N ATOM 0 H GLN A 26 2.096 -2.151 -11.386 1.00 0.00 H new ATOM 0 HA GLN A 26 0.657 -1.780 -13.929 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.652 -1.542 -11.241 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.298 -2.175 -12.742 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.845 -3.620 -11.157 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.866 -3.852 -10.857 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.811 -5.958 -11.603 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.359 -6.506 -13.220 1.00 0.00 H new ATOM 388 N GLY A 27 1.175 0.483 -11.588 1.00 0.00 N ATOM 389 CA GLY A 27 1.158 1.911 -11.332 1.00 0.00 C ATOM 390 C GLY A 27 0.917 2.227 -9.871 1.00 0.00 C ATOM 391 O GLY A 27 0.121 3.103 -9.538 1.00 0.00 O ATOM 0 H GLY A 27 1.579 -0.081 -10.840 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.108 2.346 -11.644 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.380 2.378 -11.936 1.00 0.00 H new ATOM 395 N LEU A 28 1.614 1.508 -8.998 1.00 0.00 N ATOM 396 CA LEU A 28 1.474 1.703 -7.562 1.00 0.00 C ATOM 397 C LEU A 28 2.608 2.566 -7.017 1.00 0.00 C ATOM 398 O LEU A 28 3.121 2.323 -5.925 1.00 0.00 O ATOM 399 CB LEU A 28 1.447 0.350 -6.847 1.00 0.00 C ATOM 400 CG LEU A 28 0.113 -0.006 -6.191 1.00 0.00 C ATOM 401 CD1 LEU A 28 -0.066 0.767 -4.893 1.00 0.00 C ATOM 402 CD2 LEU A 28 -1.041 0.273 -7.143 1.00 0.00 C ATOM 0 H LEU A 28 2.282 0.784 -9.262 1.00 0.00 H new ATOM 0 HA LEU A 28 0.533 2.221 -7.377 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.701 -0.429 -7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.224 0.344 -6.083 1.00 0.00 H new ATOM 0 HG LEU A 28 0.117 -1.071 -5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.021 0.501 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.743 0.518 -4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.049 1.837 -5.101 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.983 0.014 -6.659 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.048 1.331 -7.407 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.920 -0.325 -8.046 1.00 0.00 H new ATOM 414 N GLN A 29 2.973 3.591 -7.778 1.00 0.00 N ATOM 415 CA GLN A 29 4.019 4.516 -7.364 1.00 0.00 C ATOM 416 C GLN A 29 3.397 5.778 -6.780 1.00 0.00 C ATOM 417 O GLN A 29 3.984 6.438 -5.922 1.00 0.00 O ATOM 418 CB GLN A 29 4.917 4.873 -8.550 1.00 0.00 C ATOM 419 CG GLN A 29 4.173 5.537 -9.698 1.00 0.00 C ATOM 420 CD GLN A 29 5.108 6.132 -10.732 1.00 0.00 C ATOM 421 OE1 GLN A 29 5.008 7.311 -11.072 1.00 0.00 O ATOM 422 NE2 GLN A 29 6.025 5.316 -11.240 1.00 0.00 N ATOM 0 H GLN A 29 2.559 3.802 -8.686 1.00 0.00 H new ATOM 0 HA GLN A 29 4.629 4.034 -6.600 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.709 5.539 -8.208 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.399 3.966 -8.916 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.525 4.804 -10.179 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.528 6.322 -9.303 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.072 4.346 -10.929 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.682 5.660 -11.941 1.00 0.00 H new ATOM 431 N SER A 30 2.187 6.090 -7.236 1.00 0.00 N ATOM 432 CA SER A 30 1.450 7.242 -6.735 1.00 0.00 C ATOM 433 C SER A 30 0.226 6.780 -5.959 1.00 0.00 C ATOM 434 O SER A 30 -0.741 6.294 -6.544 1.00 0.00 O ATOM 435 CB SER A 30 1.027 8.152 -7.890 1.00 0.00 C ATOM 436 OG SER A 30 0.977 7.436 -9.112 1.00 0.00 O ATOM 0 H SER A 30 1.696 5.558 -7.954 1.00 0.00 H new ATOM 0 HA SER A 30 2.101 7.808 -6.069 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.049 8.584 -7.678 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.729 8.981 -7.979 1.00 0.00 H new ATOM 0 HG SER A 30 0.703 8.039 -9.834 1.00 0.00 H new ATOM 442 N ILE A 31 0.277 6.918 -4.635 1.00 0.00 N ATOM 443 CA ILE A 31 -0.823 6.484 -3.779 1.00 0.00 C ATOM 444 C ILE A 31 -2.174 6.940 -4.334 1.00 0.00 C ATOM 445 O ILE A 31 -3.201 6.301 -4.109 1.00 0.00 O ATOM 446 CB ILE A 31 -0.650 6.985 -2.328 1.00 0.00 C ATOM 447 CG1 ILE A 31 -1.542 6.176 -1.384 1.00 0.00 C ATOM 448 CG2 ILE A 31 -0.963 8.469 -2.216 1.00 0.00 C ATOM 449 CD1 ILE A 31 -0.770 5.411 -0.331 1.00 0.00 C ATOM 0 H ILE A 31 1.066 7.326 -4.134 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.802 5.394 -3.767 1.00 0.00 H new ATOM 0 HB ILE A 31 0.392 6.843 -2.040 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.242 6.851 -0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.135 5.474 -1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.832 8.791 -1.183 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.288 9.033 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.993 8.648 -2.524 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.466 4.861 0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.089 4.711 -0.816 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.198 6.109 0.280 1.00 0.00 H new ATOM 461 N TYR A 32 -2.160 8.043 -5.073 1.00 0.00 N ATOM 462 CA TYR A 32 -3.374 8.557 -5.687 1.00 0.00 C ATOM 463 C TYR A 32 -4.007 7.504 -6.594 1.00 0.00 C ATOM 464 O TYR A 32 -5.199 7.564 -6.893 1.00 0.00 O ATOM 465 CB TYR A 32 -3.065 9.822 -6.491 1.00 0.00 C ATOM 466 CG TYR A 32 -3.910 11.010 -6.095 1.00 0.00 C ATOM 467 CD1 TYR A 32 -5.240 10.850 -5.729 1.00 0.00 C ATOM 468 CD2 TYR A 32 -3.376 12.294 -6.085 1.00 0.00 C ATOM 469 CE1 TYR A 32 -6.016 11.933 -5.365 1.00 0.00 C ATOM 470 CE2 TYR A 32 -4.147 13.383 -5.723 1.00 0.00 C ATOM 471 CZ TYR A 32 -5.464 13.197 -5.363 1.00 0.00 C ATOM 472 OH TYR A 32 -6.234 14.279 -5.002 1.00 0.00 O ATOM 0 H TYR A 32 -1.323 8.596 -5.260 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.081 8.803 -4.895 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.013 10.076 -6.363 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.217 9.616 -7.550 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.675 9.862 -5.729 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.343 12.443 -6.364 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.049 11.791 -5.084 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.719 14.375 -5.722 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.695 15.096 -5.052 1.00 0.00 H new ATOM 482 N HIS A 33 -3.201 6.532 -7.022 1.00 0.00 N ATOM 483 CA HIS A 33 -3.686 5.466 -7.893 1.00 0.00 C ATOM 484 C HIS A 33 -4.316 4.334 -7.084 1.00 0.00 C ATOM 485 O HIS A 33 -5.115 3.558 -7.608 1.00 0.00 O ATOM 486 CB HIS A 33 -2.541 4.918 -8.745 1.00 0.00 C ATOM 487 CG HIS A 33 -2.849 4.881 -10.210 1.00 0.00 C ATOM 488 ND1 HIS A 33 -2.629 5.949 -11.053 1.00 0.00 N ATOM 489 CD2 HIS A 33 -3.365 3.894 -10.982 1.00 0.00 C ATOM 490 CE1 HIS A 33 -2.995 5.622 -12.280 1.00 0.00 C ATOM 491 NE2 HIS A 33 -3.444 4.381 -12.263 1.00 0.00 N ATOM 0 H HIS A 33 -2.213 6.462 -6.780 1.00 0.00 H new ATOM 0 HA HIS A 33 -4.451 5.888 -8.544 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.654 5.531 -8.584 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.298 3.910 -8.408 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.659 2.909 -10.651 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.937 6.261 -13.149 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.793 3.867 -13.072 1.00 0.00 H new ATOM 500 N LEU A 34 -3.942 4.235 -5.812 1.00 0.00 N ATOM 501 CA LEU A 34 -4.475 3.192 -4.940 1.00 0.00 C ATOM 502 C LEU A 34 -5.465 3.760 -3.930 1.00 0.00 C ATOM 503 O LEU A 34 -5.764 3.130 -2.917 1.00 0.00 O ATOM 504 CB LEU A 34 -3.338 2.486 -4.207 1.00 0.00 C ATOM 505 CG LEU A 34 -2.108 3.351 -3.918 1.00 0.00 C ATOM 506 CD1 LEU A 34 -1.300 2.758 -2.775 1.00 0.00 C ATOM 507 CD2 LEU A 34 -1.248 3.485 -5.165 1.00 0.00 C ATOM 0 H LEU A 34 -3.274 4.862 -5.363 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.004 2.475 -5.567 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.721 2.101 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.026 1.625 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.445 4.345 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.429 3.384 -2.582 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.918 2.710 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.972 1.754 -3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.378 4.103 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.919 2.497 -5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.830 3.951 -5.960 1.00 0.00 H new ATOM 519 N GLN A 35 -5.978 4.948 -4.218 1.00 0.00 N ATOM 520 CA GLN A 35 -6.938 5.601 -3.338 1.00 0.00 C ATOM 521 C GLN A 35 -8.278 4.865 -3.336 1.00 0.00 C ATOM 522 O GLN A 35 -9.083 5.033 -2.420 1.00 0.00 O ATOM 523 CB GLN A 35 -7.145 7.054 -3.771 1.00 0.00 C ATOM 524 CG GLN A 35 -8.037 7.849 -2.832 1.00 0.00 C ATOM 525 CD GLN A 35 -7.300 8.988 -2.153 1.00 0.00 C ATOM 526 OE1 GLN A 35 -7.393 10.141 -2.574 1.00 0.00 O ATOM 527 NE2 GLN A 35 -6.563 8.667 -1.096 1.00 0.00 N ATOM 0 H GLN A 35 -5.745 5.481 -5.056 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.535 5.578 -2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.174 7.545 -3.839 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.580 7.068 -4.770 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.882 8.250 -3.392 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.446 7.182 -2.073 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.516 7.697 -0.783 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.044 9.390 -0.597 1.00 0.00 H new ATOM 536 N ASN A 36 -8.512 4.049 -4.362 1.00 0.00 N ATOM 537 CA ASN A 36 -9.765 3.310 -4.475 1.00 0.00 C ATOM 538 C ASN A 36 -9.535 1.804 -4.630 1.00 0.00 C ATOM 539 O ASN A 36 -10.482 1.021 -4.581 1.00 0.00 O ATOM 540 CB ASN A 36 -10.575 3.835 -5.662 1.00 0.00 C ATOM 541 CG ASN A 36 -11.549 4.923 -5.262 1.00 0.00 C ATOM 542 OD1 ASN A 36 -12.623 4.649 -4.727 1.00 0.00 O ATOM 543 ND2 ASN A 36 -11.175 6.170 -5.523 1.00 0.00 N ATOM 0 H ASN A 36 -7.853 3.884 -5.123 1.00 0.00 H new ATOM 0 HA ASN A 36 -10.320 3.465 -3.550 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.894 4.222 -6.420 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -11.123 3.010 -6.117 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.788 6.948 -5.278 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -10.275 6.350 -5.968 1.00 0.00 H new ATOM 550 N LEU A 37 -8.279 1.398 -4.820 1.00 0.00 N ATOM 551 CA LEU A 37 -7.953 -0.015 -4.985 1.00 0.00 C ATOM 552 C LEU A 37 -8.345 -0.815 -3.745 1.00 0.00 C ATOM 553 O LEU A 37 -8.410 -0.275 -2.640 1.00 0.00 O ATOM 554 CB LEU A 37 -6.459 -0.187 -5.269 1.00 0.00 C ATOM 555 CG LEU A 37 -6.128 -0.870 -6.598 1.00 0.00 C ATOM 556 CD1 LEU A 37 -4.988 -0.149 -7.300 1.00 0.00 C ATOM 557 CD2 LEU A 37 -5.779 -2.334 -6.372 1.00 0.00 C ATOM 0 H LEU A 37 -7.476 2.026 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.522 -0.396 -5.833 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.986 0.795 -5.255 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.015 -0.766 -4.459 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.008 -0.822 -7.239 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.767 -0.649 -8.243 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.276 0.884 -7.496 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.102 -0.164 -6.665 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.546 -2.804 -7.327 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.914 -2.404 -5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -6.627 -2.844 -5.914 1.00 0.00 H new ATOM 569 N THR A 38 -8.610 -2.105 -3.937 1.00 0.00 N ATOM 570 CA THR A 38 -9.003 -2.978 -2.836 1.00 0.00 C ATOM 571 C THR A 38 -8.356 -4.348 -2.954 1.00 0.00 C ATOM 572 O THR A 38 -7.657 -4.639 -3.925 1.00 0.00 O ATOM 573 CB THR A 38 -10.524 -3.150 -2.813 1.00 0.00 C ATOM 574 OG1 THR A 38 -11.143 -2.282 -3.747 1.00 0.00 O ATOM 575 CG2 THR A 38 -11.135 -2.882 -1.457 1.00 0.00 C ATOM 0 H THR A 38 -8.560 -2.568 -4.845 1.00 0.00 H new ATOM 0 HA THR A 38 -8.666 -2.508 -1.912 1.00 0.00 H new ATOM 0 HB THR A 38 -10.701 -4.194 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.682 -2.807 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 38 -12.215 -3.022 -1.510 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.716 -3.573 -0.726 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.916 -1.858 -1.155 1.00 0.00 H new ATOM 583 N ILE A 39 -8.630 -5.201 -1.973 1.00 0.00 N ATOM 584 CA ILE A 39 -8.141 -6.568 -1.999 1.00 0.00 C ATOM 585 C ILE A 39 -8.684 -7.277 -3.224 1.00 0.00 C ATOM 586 O ILE A 39 -8.013 -8.109 -3.833 1.00 0.00 O ATOM 587 CB ILE A 39 -8.567 -7.342 -0.742 1.00 0.00 C ATOM 588 CG1 ILE A 39 -7.980 -8.754 -0.760 1.00 0.00 C ATOM 589 CG2 ILE A 39 -10.083 -7.396 -0.641 1.00 0.00 C ATOM 590 CD1 ILE A 39 -6.471 -8.782 -0.849 1.00 0.00 C ATOM 0 H ILE A 39 -9.188 -4.967 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.052 -6.534 -2.030 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.182 -6.820 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -8.292 -9.280 0.143 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.396 -9.300 -1.607 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -10.369 -7.948 0.255 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -10.480 -6.383 -0.585 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.489 -7.897 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.126 -9.816 -0.857 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.151 -8.286 -1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.046 -8.265 0.011 1.00 0.00 H new ATOM 602 N GLU A 40 -9.905 -6.909 -3.593 1.00 0.00 N ATOM 603 CA GLU A 40 -10.553 -7.485 -4.761 1.00 0.00 C ATOM 604 C GLU A 40 -9.706 -7.254 -6.007 1.00 0.00 C ATOM 605 O GLU A 40 -9.587 -8.132 -6.861 1.00 0.00 O ATOM 606 CB GLU A 40 -11.955 -6.896 -4.953 1.00 0.00 C ATOM 607 CG GLU A 40 -12.025 -5.389 -4.775 1.00 0.00 C ATOM 608 CD GLU A 40 -12.888 -4.720 -5.827 1.00 0.00 C ATOM 609 OE1 GLU A 40 -13.577 -5.441 -6.577 1.00 0.00 O ATOM 610 OE2 GLU A 40 -12.874 -3.473 -5.900 1.00 0.00 O ATOM 0 H GLU A 40 -10.465 -6.214 -3.099 1.00 0.00 H new ATOM 0 HA GLU A 40 -10.653 -8.558 -4.600 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.310 -7.150 -5.952 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -12.635 -7.367 -4.243 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -12.422 -5.161 -3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -11.018 -4.974 -4.818 1.00 0.00 H new ATOM 617 N ASP A 41 -9.119 -6.064 -6.104 1.00 0.00 N ATOM 618 CA ASP A 41 -8.257 -5.722 -7.229 1.00 0.00 C ATOM 619 C ASP A 41 -6.827 -6.183 -6.970 1.00 0.00 C ATOM 620 O ASP A 41 -6.115 -6.585 -7.890 1.00 0.00 O ATOM 621 CB ASP A 41 -8.283 -4.213 -7.481 1.00 0.00 C ATOM 622 CG ASP A 41 -9.184 -3.834 -8.639 1.00 0.00 C ATOM 623 OD1 ASP A 41 -9.364 -4.670 -9.550 1.00 0.00 O ATOM 624 OD2 ASP A 41 -9.709 -2.701 -8.637 1.00 0.00 O ATOM 0 H ASP A 41 -9.226 -5.320 -5.415 1.00 0.00 H new ATOM 0 HA ASP A 41 -8.633 -6.234 -8.115 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.622 -3.703 -6.579 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -7.270 -3.864 -7.683 1.00 0.00 H new ATOM 629 N LEU A 42 -6.414 -6.118 -5.707 1.00 0.00 N ATOM 630 CA LEU A 42 -5.069 -6.526 -5.314 1.00 0.00 C ATOM 631 C LEU A 42 -4.721 -7.890 -5.902 1.00 0.00 C ATOM 632 O LEU A 42 -3.755 -8.025 -6.652 1.00 0.00 O ATOM 633 CB LEU A 42 -4.955 -6.571 -3.781 1.00 0.00 C ATOM 634 CG LEU A 42 -4.914 -5.217 -3.036 1.00 0.00 C ATOM 635 CD1 LEU A 42 -3.691 -5.153 -2.140 1.00 0.00 C ATOM 636 CD2 LEU A 42 -4.933 -4.023 -3.987 1.00 0.00 C ATOM 0 H LEU A 42 -6.994 -5.786 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.363 -5.792 -5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -5.799 -7.143 -3.396 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.052 -7.125 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.818 -5.156 -2.430 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.671 -4.196 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.732 -5.962 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.791 -5.256 -2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.903 -3.098 -3.411 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.066 -4.069 -4.646 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -5.844 -4.048 -4.585 1.00 0.00 H new ATOM 648 N GLY A 43 -5.521 -8.895 -5.563 1.00 0.00 N ATOM 649 CA GLY A 43 -5.293 -10.230 -6.080 1.00 0.00 C ATOM 650 C GLY A 43 -5.298 -10.271 -7.596 1.00 0.00 C ATOM 651 O GLY A 43 -4.791 -11.216 -8.200 1.00 0.00 O ATOM 0 H GLY A 43 -6.323 -8.808 -4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.336 -10.601 -5.712 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.063 -10.901 -5.698 1.00 0.00 H new ATOM 655 N ALA A 44 -5.878 -9.244 -8.214 1.00 0.00 N ATOM 656 CA ALA A 44 -5.944 -9.166 -9.668 1.00 0.00 C ATOM 657 C ALA A 44 -4.554 -8.981 -10.265 1.00 0.00 C ATOM 658 O ALA A 44 -4.278 -9.437 -11.373 1.00 0.00 O ATOM 659 CB ALA A 44 -6.861 -8.030 -10.096 1.00 0.00 C ATOM 0 H ALA A 44 -6.308 -8.456 -7.729 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.353 -10.105 -10.042 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.900 -7.984 -11.184 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.863 -8.204 -9.704 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.478 -7.087 -9.707 1.00 0.00 H new ATOM 665 N LEU A 45 -3.684 -8.311 -9.518 1.00 0.00 N ATOM 666 CA LEU A 45 -2.321 -8.064 -9.963 1.00 0.00 C ATOM 667 C LEU A 45 -1.547 -9.370 -10.149 1.00 0.00 C ATOM 668 O LEU A 45 -0.515 -9.397 -10.820 1.00 0.00 O ATOM 669 CB LEU A 45 -1.605 -7.171 -8.952 1.00 0.00 C ATOM 670 CG LEU A 45 -2.045 -5.707 -8.962 1.00 0.00 C ATOM 671 CD1 LEU A 45 -3.551 -5.595 -8.782 1.00 0.00 C ATOM 672 CD2 LEU A 45 -1.319 -4.929 -7.878 1.00 0.00 C ATOM 0 H LEU A 45 -3.901 -7.928 -8.598 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.365 -7.563 -10.930 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -1.765 -7.577 -7.953 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.533 -7.215 -9.146 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.786 -5.278 -9.930 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.842 -4.544 -8.792 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.055 -6.119 -9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.838 -6.041 -7.830 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.643 -3.888 -7.898 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.548 -5.362 -6.904 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.244 -4.978 -8.053 1.00 0.00 H new ATOM 684 N LYS A 46 -2.054 -10.453 -9.561 1.00 0.00 N ATOM 685 CA LYS A 46 -1.408 -11.763 -9.667 1.00 0.00 C ATOM 686 C LYS A 46 -0.155 -11.836 -8.802 1.00 0.00 C ATOM 687 O LYS A 46 0.686 -12.717 -8.980 1.00 0.00 O ATOM 688 CB LYS A 46 -1.050 -12.075 -11.122 1.00 0.00 C ATOM 689 CG LYS A 46 -2.016 -11.468 -12.123 1.00 0.00 C ATOM 690 CD LYS A 46 -2.485 -12.494 -13.142 1.00 0.00 C ATOM 691 CE LYS A 46 -1.319 -13.088 -13.914 1.00 0.00 C ATOM 692 NZ LYS A 46 -1.730 -13.570 -15.260 1.00 0.00 N ATOM 0 H LYS A 46 -2.910 -10.450 -9.006 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.119 -12.507 -9.307 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.045 -11.707 -11.328 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.028 -13.156 -11.259 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.877 -11.058 -11.596 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.533 -10.638 -12.638 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.029 -13.290 -12.634 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.182 -12.025 -13.837 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.535 -12.338 -14.021 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.893 -13.916 -13.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.905 -13.968 -15.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.459 -14.304 -15.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.113 -12.776 -15.811 1.00 0.00 H new ATOM 706 N ILE A 47 -0.046 -10.913 -7.858 1.00 0.00 N ATOM 707 CA ILE A 47 1.093 -10.878 -6.949 1.00 0.00 C ATOM 708 C ILE A 47 0.909 -11.884 -5.815 1.00 0.00 C ATOM 709 O ILE A 47 -0.188 -12.020 -5.271 1.00 0.00 O ATOM 710 CB ILE A 47 1.288 -9.471 -6.352 1.00 0.00 C ATOM 711 CG1 ILE A 47 1.086 -8.409 -7.431 1.00 0.00 C ATOM 712 CG2 ILE A 47 2.667 -9.339 -5.730 1.00 0.00 C ATOM 713 CD1 ILE A 47 1.304 -6.995 -6.936 1.00 0.00 C ATOM 0 H ILE A 47 -0.733 -10.176 -7.700 1.00 0.00 H new ATOM 0 HA ILE A 47 1.979 -11.141 -7.527 1.00 0.00 H new ATOM 0 HB ILE A 47 0.545 -9.321 -5.569 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.771 -8.606 -8.256 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.075 -8.494 -7.829 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.784 -8.338 -5.314 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.780 -10.077 -4.936 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.428 -9.507 -6.493 1.00 0.00 H new ATOM 0 HD11 ILE A 47 1.144 -6.294 -7.755 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.602 -6.779 -6.131 1.00 0.00 H new ATOM 0 HD13 ILE A 47 2.324 -6.893 -6.565 1.00 0.00 H new ATOM 725 N PRO A 48 1.979 -12.614 -5.448 1.00 0.00 N ATOM 726 CA PRO A 48 1.930 -13.611 -4.378 1.00 0.00 C ATOM 727 C PRO A 48 1.049 -13.181 -3.210 1.00 0.00 C ATOM 728 O PRO A 48 1.361 -12.223 -2.502 1.00 0.00 O ATOM 729 CB PRO A 48 3.391 -13.704 -3.950 1.00 0.00 C ATOM 730 CG PRO A 48 4.158 -13.465 -5.207 1.00 0.00 C ATOM 731 CD PRO A 48 3.326 -12.521 -6.043 1.00 0.00 C ATOM 0 HA PRO A 48 1.497 -14.555 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.631 -12.961 -3.190 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.620 -14.681 -3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.135 -13.033 -4.989 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.335 -14.401 -5.738 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.712 -11.503 -6.000 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.321 -12.816 -7.092 1.00 0.00 H new ATOM 739 N GLU A 49 -0.063 -13.887 -3.025 1.00 0.00 N ATOM 740 CA GLU A 49 -1.002 -13.573 -1.954 1.00 0.00 C ATOM 741 C GLU A 49 -0.394 -13.868 -0.586 1.00 0.00 C ATOM 742 O GLU A 49 -0.889 -14.721 0.151 1.00 0.00 O ATOM 743 CB GLU A 49 -2.296 -14.370 -2.134 1.00 0.00 C ATOM 744 CG GLU A 49 -3.388 -13.987 -1.148 1.00 0.00 C ATOM 745 CD GLU A 49 -4.774 -14.047 -1.761 1.00 0.00 C ATOM 746 OE1 GLU A 49 -4.872 -14.080 -3.006 1.00 0.00 O ATOM 747 OE2 GLU A 49 -5.761 -14.058 -0.996 1.00 0.00 O ATOM 0 H GLU A 49 -0.335 -14.681 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 49 -1.227 -12.508 -2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.666 -14.222 -3.149 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.077 -15.432 -2.026 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.346 -14.655 -0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -3.201 -12.979 -0.778 1.00 0.00 H new ATOM 754 N GLN A 50 0.675 -13.155 -0.252 1.00 0.00 N ATOM 755 CA GLN A 50 1.338 -13.330 1.035 1.00 0.00 C ATOM 756 C GLN A 50 0.659 -12.485 2.106 1.00 0.00 C ATOM 757 O GLN A 50 0.318 -12.980 3.181 1.00 0.00 O ATOM 758 CB GLN A 50 2.816 -12.950 0.930 1.00 0.00 C ATOM 759 CG GLN A 50 3.499 -13.492 -0.314 1.00 0.00 C ATOM 760 CD GLN A 50 4.757 -12.730 -0.670 1.00 0.00 C ATOM 761 OE1 GLN A 50 4.821 -11.509 -0.522 1.00 0.00 O ATOM 762 NE2 GLN A 50 5.766 -13.451 -1.138 1.00 0.00 N ATOM 0 H GLN A 50 1.101 -12.451 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 50 1.263 -14.380 1.318 1.00 0.00 H new ATOM 0 HB2 GLN A 50 2.904 -11.864 0.938 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.340 -13.319 1.812 1.00 0.00 H new ATOM 0 HG2 GLN A 50 3.747 -14.542 -0.159 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.804 -13.449 -1.153 1.00 0.00 H new ATOM 0 HE21 GLN A 50 5.666 -14.461 -1.243 1.00 0.00 H new ATOM 0 HE22 GLN A 50 6.643 -12.996 -1.393 1.00 0.00 H new ATOM 771 N TYR A 51 0.465 -11.206 1.803 1.00 0.00 N ATOM 772 CA TYR A 51 -0.181 -10.285 2.735 1.00 0.00 C ATOM 773 C TYR A 51 -1.122 -9.346 1.989 1.00 0.00 C ATOM 774 O TYR A 51 -1.354 -8.215 2.415 1.00 0.00 O ATOM 775 CB TYR A 51 0.858 -9.461 3.513 1.00 0.00 C ATOM 776 CG TYR A 51 2.264 -10.022 3.477 1.00 0.00 C ATOM 777 CD1 TYR A 51 2.560 -11.248 4.059 1.00 0.00 C ATOM 778 CD2 TYR A 51 3.294 -9.324 2.858 1.00 0.00 C ATOM 779 CE1 TYR A 51 3.842 -11.762 4.026 1.00 0.00 C ATOM 780 CE2 TYR A 51 4.578 -9.832 2.821 1.00 0.00 C ATOM 781 CZ TYR A 51 4.847 -11.051 3.406 1.00 0.00 C ATOM 782 OH TYR A 51 6.125 -11.560 3.371 1.00 0.00 O ATOM 0 H TYR A 51 0.746 -10.782 0.919 1.00 0.00 H new ATOM 0 HA TYR A 51 -0.754 -10.881 3.445 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.875 -8.448 3.110 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.538 -9.385 4.552 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.775 -11.809 4.545 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.087 -8.369 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.056 -12.716 4.484 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.367 -9.277 2.336 1.00 0.00 H new ATOM 0 HH TYR A 51 6.713 -10.936 2.896 1.00 0.00 H new ATOM 792 N ARG A 52 -1.659 -9.823 0.868 1.00 0.00 N ATOM 793 CA ARG A 52 -2.566 -9.030 0.051 1.00 0.00 C ATOM 794 C ARG A 52 -3.631 -8.349 0.907 1.00 0.00 C ATOM 795 O ARG A 52 -4.106 -7.263 0.576 1.00 0.00 O ATOM 796 CB ARG A 52 -3.227 -9.920 -1.000 1.00 0.00 C ATOM 797 CG ARG A 52 -3.258 -9.302 -2.388 1.00 0.00 C ATOM 798 CD ARG A 52 -2.266 -9.980 -3.320 1.00 0.00 C ATOM 799 NE ARG A 52 -1.089 -9.153 -3.564 1.00 0.00 N ATOM 800 CZ ARG A 52 -0.056 -9.077 -2.731 1.00 0.00 C ATOM 801 NH1 ARG A 52 -0.058 -9.775 -1.603 1.00 0.00 N ATOM 802 NH2 ARG A 52 0.979 -8.302 -3.024 1.00 0.00 N ATOM 0 H ARG A 52 -1.479 -10.759 0.506 1.00 0.00 H new ATOM 0 HA ARG A 52 -1.986 -8.251 -0.445 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.695 -10.870 -1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -4.247 -10.141 -0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.263 -9.384 -2.802 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.027 -8.239 -2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -1.957 -10.932 -2.889 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.755 -10.203 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.057 -8.602 -4.422 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.853 -10.371 -1.374 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.736 -9.715 -0.965 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.983 -7.763 -3.890 1.00 0.00 H new ATOM 0 HH22 ARG A 52 1.771 -8.245 -2.384 1.00 0.00 H new ATOM 816 N MET A 53 -3.995 -8.990 2.013 1.00 0.00 N ATOM 817 CA MET A 53 -4.992 -8.436 2.921 1.00 0.00 C ATOM 818 C MET A 53 -4.442 -7.209 3.639 1.00 0.00 C ATOM 819 O MET A 53 -5.080 -6.158 3.670 1.00 0.00 O ATOM 820 CB MET A 53 -5.424 -9.490 3.942 1.00 0.00 C ATOM 821 CG MET A 53 -6.371 -10.533 3.375 1.00 0.00 C ATOM 822 SD MET A 53 -6.043 -12.188 4.009 1.00 0.00 S ATOM 823 CE MET A 53 -7.653 -12.624 4.662 1.00 0.00 C ATOM 0 H MET A 53 -3.615 -9.892 2.301 1.00 0.00 H new ATOM 0 HA MET A 53 -5.860 -8.135 2.334 1.00 0.00 H new ATOM 0 HB2 MET A 53 -4.538 -9.990 4.333 1.00 0.00 H new ATOM 0 HB3 MET A 53 -5.906 -8.993 4.783 1.00 0.00 H new ATOM 0 HG2 MET A 53 -7.397 -10.254 3.613 1.00 0.00 H new ATOM 0 HG3 MET A 53 -6.287 -10.541 2.288 1.00 0.00 H new ATOM 0 HE1 MET A 53 -7.613 -13.625 5.091 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.938 -11.910 5.434 1.00 0.00 H new ATOM 0 HE3 MET A 53 -8.389 -12.603 3.859 1.00 0.00 H new ATOM 833 N THR A 54 -3.251 -7.350 4.213 1.00 0.00 N ATOM 834 CA THR A 54 -2.609 -6.246 4.917 1.00 0.00 C ATOM 835 C THR A 54 -2.505 -5.027 4.009 1.00 0.00 C ATOM 836 O THR A 54 -2.710 -3.895 4.445 1.00 0.00 O ATOM 837 CB THR A 54 -1.215 -6.661 5.401 1.00 0.00 C ATOM 838 OG1 THR A 54 -1.312 -7.651 6.410 1.00 0.00 O ATOM 839 CG2 THR A 54 -0.401 -5.512 5.960 1.00 0.00 C ATOM 0 H THR A 54 -2.712 -8.216 4.204 1.00 0.00 H new ATOM 0 HA THR A 54 -3.219 -5.988 5.783 1.00 0.00 H new ATOM 0 HB THR A 54 -0.706 -7.043 4.516 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.413 -7.905 6.706 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.573 -5.879 6.283 1.00 0.00 H new ATOM 0 HG22 THR A 54 -0.265 -4.753 5.189 1.00 0.00 H new ATOM 0 HG23 THR A 54 -0.924 -5.075 6.811 1.00 0.00 H new ATOM 847 N ILE A 55 -2.186 -5.270 2.743 1.00 0.00 N ATOM 848 CA ILE A 55 -2.060 -4.193 1.772 1.00 0.00 C ATOM 849 C ILE A 55 -3.383 -3.455 1.604 1.00 0.00 C ATOM 850 O ILE A 55 -3.454 -2.240 1.789 1.00 0.00 O ATOM 851 CB ILE A 55 -1.591 -4.719 0.403 1.00 0.00 C ATOM 852 CG1 ILE A 55 -0.466 -5.744 0.576 1.00 0.00 C ATOM 853 CG2 ILE A 55 -1.136 -3.568 -0.479 1.00 0.00 C ATOM 854 CD1 ILE A 55 0.618 -5.307 1.539 1.00 0.00 C ATOM 0 H ILE A 55 -2.010 -6.202 2.367 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.309 -3.503 2.156 1.00 0.00 H new ATOM 0 HB ILE A 55 -2.432 -5.214 -0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -0.894 -6.683 0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.016 -5.943 -0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.808 -3.956 -1.443 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.964 -2.876 -0.630 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -0.309 -3.045 0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.378 -6.085 1.608 1.00 0.00 H new ATOM 0 HD12 ILE A 55 1.074 -4.385 1.179 1.00 0.00 H new ATOM 0 HD13 ILE A 55 0.183 -5.136 2.524 1.00 0.00 H new ATOM 866 N TRP A 56 -4.436 -4.198 1.270 1.00 0.00 N ATOM 867 CA TRP A 56 -5.760 -3.615 1.110 1.00 0.00 C ATOM 868 C TRP A 56 -6.130 -2.796 2.346 1.00 0.00 C ATOM 869 O TRP A 56 -6.612 -1.668 2.237 1.00 0.00 O ATOM 870 CB TRP A 56 -6.785 -4.731 0.861 1.00 0.00 C ATOM 871 CG TRP A 56 -8.211 -4.333 1.096 1.00 0.00 C ATOM 872 CD1 TRP A 56 -8.805 -3.151 0.759 1.00 0.00 C ATOM 873 CD2 TRP A 56 -9.220 -5.125 1.726 1.00 0.00 C ATOM 874 NE1 TRP A 56 -10.126 -3.165 1.142 1.00 0.00 N ATOM 875 CE2 TRP A 56 -10.402 -4.364 1.736 1.00 0.00 C ATOM 876 CE3 TRP A 56 -9.236 -6.404 2.282 1.00 0.00 C ATOM 877 CZ2 TRP A 56 -11.587 -4.838 2.279 1.00 0.00 C ATOM 878 CZ3 TRP A 56 -10.417 -6.879 2.823 1.00 0.00 C ATOM 879 CH2 TRP A 56 -11.580 -6.096 2.818 1.00 0.00 C ATOM 0 H TRP A 56 -4.395 -5.204 1.106 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.760 -2.944 0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -6.683 -5.077 -0.168 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -6.546 -5.576 1.507 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.311 -2.327 0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -10.791 -2.404 1.005 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -8.343 -7.012 2.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -12.483 -4.236 2.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -10.444 -7.868 3.256 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -12.488 -6.493 3.248 1.00 0.00 H new ATOM 890 N ARG A 57 -5.884 -3.367 3.521 1.00 0.00 N ATOM 891 CA ARG A 57 -6.172 -2.688 4.778 1.00 0.00 C ATOM 892 C ARG A 57 -5.559 -1.294 4.787 1.00 0.00 C ATOM 893 O ARG A 57 -6.247 -0.300 5.018 1.00 0.00 O ATOM 894 CB ARG A 57 -5.635 -3.502 5.957 1.00 0.00 C ATOM 895 CG ARG A 57 -6.167 -4.925 6.004 1.00 0.00 C ATOM 896 CD ARG A 57 -7.100 -5.133 7.186 1.00 0.00 C ATOM 897 NE ARG A 57 -6.381 -5.563 8.382 1.00 0.00 N ATOM 898 CZ ARG A 57 -6.924 -5.606 9.594 1.00 0.00 C ATOM 899 NH1 ARG A 57 -8.188 -5.247 9.769 1.00 0.00 N ATOM 900 NH2 ARG A 57 -6.203 -6.008 10.632 1.00 0.00 N ATOM 0 H ARG A 57 -5.485 -4.300 3.628 1.00 0.00 H new ATOM 0 HA ARG A 57 -7.254 -2.594 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -4.547 -3.531 5.902 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.894 -2.995 6.886 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.697 -5.147 5.078 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.333 -5.624 6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.631 -4.205 7.396 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.852 -5.879 6.927 1.00 0.00 H new ATOM 0 HE ARG A 57 -5.406 -5.847 8.281 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -8.745 -4.937 8.973 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.603 -5.281 10.700 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -5.230 -6.285 10.501 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -6.621 -6.040 11.562 1.00 0.00 H new ATOM 914 N GLY A 58 -4.261 -1.231 4.521 1.00 0.00 N ATOM 915 CA GLY A 58 -3.571 0.044 4.479 1.00 0.00 C ATOM 916 C GLY A 58 -4.263 1.035 3.566 1.00 0.00 C ATOM 917 O GLY A 58 -4.399 2.211 3.903 1.00 0.00 O ATOM 0 H GLY A 58 -3.672 -2.042 4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -3.513 0.458 5.486 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -2.547 -0.109 4.138 1.00 0.00 H new ATOM 921 N LEU A 59 -4.714 0.554 2.412 1.00 0.00 N ATOM 922 CA LEU A 59 -5.418 1.399 1.457 1.00 0.00 C ATOM 923 C LEU A 59 -6.743 1.871 2.043 1.00 0.00 C ATOM 924 O LEU A 59 -7.241 2.943 1.697 1.00 0.00 O ATOM 925 CB LEU A 59 -5.662 0.641 0.151 1.00 0.00 C ATOM 926 CG LEU A 59 -4.778 1.071 -1.022 1.00 0.00 C ATOM 927 CD1 LEU A 59 -3.315 0.793 -0.714 1.00 0.00 C ATOM 928 CD2 LEU A 59 -5.202 0.361 -2.298 1.00 0.00 C ATOM 0 H LEU A 59 -4.604 -0.416 2.117 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.798 2.270 1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.508 -0.423 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.706 0.767 -0.135 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.900 2.144 -1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -2.700 1.105 -1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -3.019 1.349 0.176 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -3.177 -0.274 -0.538 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.562 0.679 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -5.110 -0.717 -2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.238 0.611 -2.526 1.00 0.00 H new ATOM 940 N GLN A 60 -7.304 1.066 2.941 1.00 0.00 N ATOM 941 CA GLN A 60 -8.561 1.408 3.594 1.00 0.00 C ATOM 942 C GLN A 60 -8.338 2.485 4.649 1.00 0.00 C ATOM 943 O GLN A 60 -9.232 3.280 4.940 1.00 0.00 O ATOM 944 CB GLN A 60 -9.183 0.166 4.238 1.00 0.00 C ATOM 945 CG GLN A 60 -9.748 -0.823 3.232 1.00 0.00 C ATOM 946 CD GLN A 60 -10.481 -1.974 3.892 1.00 0.00 C ATOM 947 OE1 GLN A 60 -9.773 -3.076 4.115 1.00 0.00 O flip ATOM 948 NE2 GLN A 60 -11.669 -1.875 4.198 1.00 0.00 N flip ATOM 0 H GLN A 60 -6.907 0.173 3.232 1.00 0.00 H new ATOM 0 HA GLN A 60 -9.246 1.793 2.839 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.428 -0.336 4.843 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.979 0.478 4.915 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.429 -0.302 2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -8.936 -1.217 2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.174 -1.009 4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -12.148 -2.658 4.642 1.00 0.00 H new ATOM 957 N ASP A 61 -7.136 2.508 5.213 1.00 0.00 N ATOM 958 CA ASP A 61 -6.785 3.494 6.227 1.00 0.00 C ATOM 959 C ASP A 61 -6.739 4.893 5.621 1.00 0.00 C ATOM 960 O ASP A 61 -7.003 5.885 6.300 1.00 0.00 O ATOM 961 CB ASP A 61 -5.432 3.152 6.853 1.00 0.00 C ATOM 962 CG ASP A 61 -5.317 3.639 8.285 1.00 0.00 C ATOM 963 OD1 ASP A 61 -5.028 4.837 8.483 1.00 0.00 O ATOM 964 OD2 ASP A 61 -5.516 2.821 9.208 1.00 0.00 O ATOM 0 H ASP A 61 -6.387 1.854 4.985 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.550 3.475 7.003 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.285 2.072 6.827 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.636 3.597 6.256 1.00 0.00 H new