USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 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 36 CYS SG : rot -36:sc= -0.0325 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.531 K(o=0.25,f=-1.6) USER MOD Set 1.3: A 55 CYS SG : rot 98:sc= 0.335 USER MOD Set 1.4: A 58 CYS SG : rot 64:sc= 0.482 USER MOD Set 2.1: A 25 HIS : no HD1:sc= 0.908 K(o=2,f=-7.2!) USER MOD Set 2.2: A 27 SER OG : rot 101:sc= 1.12 USER MOD Set 3.1: A 17 CYS SG : rot 173:sc= -2.12! USER MOD Set 3.2: A 20 CYS SG : rot -49:sc= -4.01! USER MOD Set 3.3: A 41 HIS : no HD1:sc= -3.03! X(o=-12!,f=-12) USER MOD Set 3.4: A 44 CYS SG : rot 110:sc= -2.99 USER MOD Single : A 16 ASN : amide:sc= -0.357! X(o=-0.36!,f=-0.016) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.477 X(o=-0.48,f=-0.26) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 151:sc= -0.162 (180deg=-1.61) USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= -0.656 (180deg=-0.732) USER MOD Single : A 53 TYR OH : rot 15:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -8.414 -2.153 5.621 1.00 0.00 N ATOM 94 CA ASN A 16 -8.525 -0.780 5.154 1.00 0.00 C ATOM 95 C ASN A 16 -7.140 -0.217 4.858 1.00 0.00 C ATOM 96 O ASN A 16 -6.147 -0.629 5.456 1.00 0.00 O ATOM 97 CB ASN A 16 -9.293 0.092 6.171 1.00 0.00 C ATOM 98 CG ASN A 16 -8.876 -0.108 7.627 1.00 0.00 C ATOM 99 OD1 ASN A 16 -9.705 -0.009 8.532 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.601 -0.361 7.878 1.00 0.00 N ATOM 0 HA ASN A 16 -9.100 -0.768 4.228 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.154 1.141 5.908 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.358 -0.121 6.080 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.284 -0.479 8.840 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.935 -0.438 7.109 1.00 0.00 H new ATOM 107 N CYS A 17 -7.084 0.700 3.911 1.00 0.00 N ATOM 108 CA CYS A 17 -5.833 1.290 3.457 1.00 0.00 C ATOM 109 C CYS A 17 -5.498 2.539 4.266 1.00 0.00 C ATOM 110 O CYS A 17 -6.126 3.575 4.072 1.00 0.00 O ATOM 111 CB CYS A 17 -5.968 1.668 1.982 1.00 0.00 C ATOM 112 SG CYS A 17 -4.625 2.721 1.353 1.00 0.00 S ATOM 0 H CYS A 17 -7.908 1.061 3.430 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.032 0.563 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.007 0.755 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.917 2.184 1.837 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.752 2.865 0.067 1.00 0.00 H new ATOM 117 N PRO A 18 -4.472 2.488 5.138 1.00 0.00 N ATOM 118 CA PRO A 18 -4.083 3.645 5.963 1.00 0.00 C ATOM 119 C PRO A 18 -3.477 4.770 5.124 1.00 0.00 C ATOM 120 O PRO A 18 -3.294 5.885 5.602 1.00 0.00 O ATOM 121 CB PRO A 18 -3.048 3.063 6.936 1.00 0.00 C ATOM 122 CG PRO A 18 -2.493 1.872 6.228 1.00 0.00 C ATOM 123 CD PRO A 18 -3.627 1.308 5.415 1.00 0.00 C ATOM 0 HA PRO A 18 -4.937 4.099 6.466 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.267 3.788 7.164 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.509 2.782 7.883 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.656 2.153 5.588 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.118 1.135 6.938 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.270 0.845 4.495 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.174 0.543 5.966 1.00 0.00 H new ATOM 131 N ILE A 19 -3.176 4.463 3.862 1.00 0.00 N ATOM 132 CA ILE A 19 -2.596 5.442 2.943 1.00 0.00 C ATOM 133 C ILE A 19 -3.637 6.490 2.533 1.00 0.00 C ATOM 134 O ILE A 19 -3.284 7.583 2.096 1.00 0.00 O ATOM 135 CB ILE A 19 -2.017 4.760 1.668 1.00 0.00 C ATOM 136 CG1 ILE A 19 -1.105 3.579 2.045 1.00 0.00 C ATOM 137 CG2 ILE A 19 -1.245 5.772 0.816 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.138 3.979 2.812 1.00 0.00 C ATOM 0 H ILE A 19 -3.325 3.541 3.452 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.780 5.933 3.474 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.853 4.378 1.083 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.676 2.869 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.806 3.060 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.849 5.275 -0.070 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.914 6.577 0.512 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.422 6.185 1.399 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.727 3.090 3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.733 4.664 2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.150 4.471 3.741 1.00 0.00 H new ATOM 150 N CYS A 20 -4.924 6.153 2.672 1.00 0.00 N ATOM 151 CA CYS A 20 -5.995 7.087 2.295 1.00 0.00 C ATOM 152 C CYS A 20 -7.350 6.670 2.888 1.00 0.00 C ATOM 153 O CYS A 20 -8.396 7.137 2.441 1.00 0.00 O ATOM 154 CB CYS A 20 -6.098 7.191 0.765 1.00 0.00 C ATOM 155 SG CYS A 20 -6.710 5.677 -0.041 1.00 0.00 S ATOM 0 H CYS A 20 -5.248 5.257 3.036 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.739 8.063 2.706 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.760 8.019 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.115 7.434 0.361 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.053 4.650 0.409 1.00 0.00 H new ATOM 160 N LEU A 21 -7.317 5.800 3.903 1.00 0.00 N ATOM 161 CA LEU A 21 -8.528 5.312 4.586 1.00 0.00 C ATOM 162 C LEU A 21 -9.559 4.720 3.611 1.00 0.00 C ATOM 163 O LEU A 21 -10.763 4.760 3.865 1.00 0.00 O ATOM 164 CB LEU A 21 -9.160 6.439 5.421 1.00 0.00 C ATOM 165 CG LEU A 21 -8.245 7.052 6.496 1.00 0.00 C ATOM 166 CD1 LEU A 21 -9.009 8.063 7.344 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.627 5.964 7.373 1.00 0.00 C ATOM 0 H LEU A 21 -6.451 5.412 4.277 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.219 4.503 5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.482 7.232 4.746 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.055 6.051 5.907 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.435 7.577 5.990 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.343 8.484 8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.386 8.862 6.706 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.846 7.567 7.836 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.985 6.423 8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.419 5.402 7.867 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -7.036 5.290 6.754 1.00 0.00 H new ATOM 179 N GLU A 22 -9.077 4.138 2.513 1.00 0.00 N ATOM 180 CA GLU A 22 -9.953 3.508 1.516 1.00 0.00 C ATOM 181 C GLU A 22 -9.953 1.985 1.662 1.00 0.00 C ATOM 182 O GLU A 22 -9.296 1.446 2.548 1.00 0.00 O ATOM 183 CB GLU A 22 -9.518 3.910 0.101 1.00 0.00 C ATOM 184 CG GLU A 22 -9.766 5.382 -0.217 1.00 0.00 C ATOM 185 CD GLU A 22 -11.234 5.763 -0.117 1.00 0.00 C ATOM 186 OE1 GLU A 22 -12.028 5.308 -0.970 1.00 0.00 O ATOM 187 OE2 GLU A 22 -11.606 6.508 0.815 1.00 0.00 O ATOM 0 H GLU A 22 -8.083 4.088 2.288 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.970 3.860 1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.456 3.694 -0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.052 3.295 -0.623 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.187 6.000 0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.406 5.598 -1.223 1.00 0.00 H new ATOM 194 N ASP A 23 -10.674 1.300 0.779 1.00 0.00 N ATOM 195 CA ASP A 23 -10.852 -0.156 0.864 1.00 0.00 C ATOM 196 C ASP A 23 -9.599 -0.923 0.436 1.00 0.00 C ATOM 197 O ASP A 23 -8.835 -0.459 -0.416 1.00 0.00 O ATOM 198 CB ASP A 23 -12.038 -0.589 -0.012 1.00 0.00 C ATOM 199 CG ASP A 23 -12.181 -2.104 -0.105 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.727 -2.713 0.841 1.00 0.00 O ATOM 201 OD2 ASP A 23 -11.736 -2.693 -1.119 1.00 0.00 O ATOM 0 H ASP A 23 -11.151 1.730 -0.013 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.046 -0.396 1.910 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.957 -0.166 0.394 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -11.913 -0.178 -1.014 1.00 0.00 H new ATOM 206 N ILE A 24 -9.393 -2.093 1.050 1.00 0.00 N ATOM 207 CA ILE A 24 -8.368 -3.044 0.640 1.00 0.00 C ATOM 208 C ILE A 24 -8.823 -4.473 0.960 1.00 0.00 C ATOM 209 O ILE A 24 -9.159 -4.789 2.103 1.00 0.00 O ATOM 210 CB ILE A 24 -6.995 -2.757 1.320 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.203 -1.712 0.516 1.00 0.00 C ATOM 212 CG2 ILE A 24 -6.184 -4.040 1.490 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.804 -1.463 1.037 1.00 0.00 C ATOM 0 H ILE A 24 -9.941 -2.404 1.852 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.229 -2.934 -0.435 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.189 -2.353 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.140 -2.039 -0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.754 -0.771 0.521 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.232 -3.808 1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.740 -4.742 2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.001 -4.487 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.312 -0.714 0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.857 -1.104 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.234 -2.391 1.006 1.00 0.00 H new ATOM 225 N HIS A 25 -8.845 -5.324 -0.062 1.00 0.00 N ATOM 226 CA HIS A 25 -9.197 -6.733 0.099 1.00 0.00 C ATOM 227 C HIS A 25 -7.942 -7.592 -0.070 1.00 0.00 C ATOM 228 O HIS A 25 -6.970 -7.155 -0.685 1.00 0.00 O ATOM 229 CB HIS A 25 -10.274 -7.130 -0.929 1.00 0.00 C ATOM 230 CG HIS A 25 -10.812 -8.523 -0.757 1.00 0.00 C ATOM 231 ND1 HIS A 25 -10.799 -9.468 -1.758 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.388 -9.125 0.310 1.00 0.00 C ATOM 233 CE1 HIS A 25 -11.340 -10.586 -1.316 1.00 0.00 C ATOM 234 NE2 HIS A 25 -11.705 -10.407 -0.062 1.00 0.00 N ATOM 0 H HIS A 25 -8.621 -5.059 -1.021 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.604 -6.896 1.097 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.101 -6.423 -0.862 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.855 -7.036 -1.931 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.565 -8.678 1.277 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.463 -11.495 -1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.150 -11.106 0.533 1.00 0.00 H new ATOM 243 N THR A 26 -7.970 -8.808 0.477 1.00 0.00 N ATOM 244 CA THR A 26 -6.836 -9.735 0.399 1.00 0.00 C ATOM 245 C THR A 26 -6.373 -9.969 -1.045 1.00 0.00 C ATOM 246 O THR A 26 -5.229 -10.375 -1.283 1.00 0.00 O ATOM 247 CB THR A 26 -7.201 -11.089 1.048 1.00 0.00 C ATOM 248 OG1 THR A 26 -8.501 -11.505 0.600 1.00 0.00 O ATOM 249 CG2 THR A 26 -7.191 -10.992 2.570 1.00 0.00 C ATOM 0 H THR A 26 -8.774 -9.178 0.984 1.00 0.00 H new ATOM 0 HA THR A 26 -6.012 -9.273 0.944 1.00 0.00 H new ATOM 0 HB THR A 26 -6.453 -11.823 0.748 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.729 -12.364 1.012 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.452 -11.960 2.998 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.197 -10.701 2.910 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.917 -10.246 2.892 1.00 0.00 H new ATOM 257 N SER A 27 -7.271 -9.725 -1.999 1.00 0.00 N ATOM 258 CA SER A 27 -6.957 -9.859 -3.418 1.00 0.00 C ATOM 259 C SER A 27 -5.849 -8.884 -3.817 1.00 0.00 C ATOM 260 O SER A 27 -6.097 -7.694 -4.037 1.00 0.00 O ATOM 261 CB SER A 27 -8.216 -9.601 -4.255 1.00 0.00 C ATOM 262 OG SER A 27 -9.313 -10.343 -3.749 1.00 0.00 O ATOM 0 H SER A 27 -8.229 -9.431 -1.810 1.00 0.00 H new ATOM 0 HA SER A 27 -6.605 -10.874 -3.605 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.454 -8.537 -4.245 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.032 -9.877 -5.293 1.00 0.00 H new ATOM 0 HG SER A 27 -9.888 -9.755 -3.216 1.00 0.00 H new ATOM 268 N ARG A 28 -4.626 -9.398 -3.919 1.00 0.00 N ATOM 269 CA ARG A 28 -3.463 -8.569 -4.229 1.00 0.00 C ATOM 270 C ARG A 28 -3.352 -8.296 -5.731 1.00 0.00 C ATOM 271 O ARG A 28 -2.301 -7.888 -6.224 1.00 0.00 O ATOM 272 CB ARG A 28 -2.178 -9.212 -3.665 1.00 0.00 C ATOM 273 CG ARG A 28 -1.923 -10.665 -4.080 1.00 0.00 C ATOM 274 CD ARG A 28 -1.268 -10.785 -5.454 1.00 0.00 C ATOM 275 NE ARG A 28 -0.799 -12.150 -5.712 1.00 0.00 N ATOM 276 CZ ARG A 28 0.242 -12.456 -6.490 1.00 0.00 C ATOM 277 NH1 ARG A 28 0.889 -11.502 -7.156 1.00 0.00 N ATOM 278 NH2 ARG A 28 0.629 -13.719 -6.611 1.00 0.00 N ATOM 0 H ARG A 28 -4.414 -10.387 -3.791 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.594 -7.602 -3.744 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.325 -8.609 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.219 -9.166 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.286 -11.143 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.869 -11.207 -4.085 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.982 -10.493 -6.224 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.428 -10.093 -5.519 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.302 -12.918 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.590 -10.530 -7.074 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.684 -11.743 -7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.131 -14.455 -6.110 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.424 -13.954 -7.205 1.00 0.00 H new ATOM 292 N VAL A 29 -4.450 -8.525 -6.449 1.00 0.00 N ATOM 293 CA VAL A 29 -4.542 -8.159 -7.857 1.00 0.00 C ATOM 294 C VAL A 29 -4.626 -6.640 -7.985 1.00 0.00 C ATOM 295 O VAL A 29 -3.914 -6.030 -8.782 1.00 0.00 O ATOM 296 CB VAL A 29 -5.778 -8.806 -8.535 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.834 -8.452 -10.021 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.768 -10.320 -8.339 1.00 0.00 C ATOM 0 H VAL A 29 -5.291 -8.965 -6.075 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.649 -8.529 -8.361 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.674 -8.405 -8.060 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.710 -8.918 -10.473 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.899 -7.370 -10.135 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.933 -8.816 -10.516 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.643 -10.755 -8.822 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.864 -10.738 -8.781 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.790 -10.549 -7.274 1.00 0.00 H new ATOM 308 N VAL A 30 -5.502 -6.036 -7.185 1.00 0.00 N ATOM 309 CA VAL A 30 -5.630 -4.581 -7.135 1.00 0.00 C ATOM 310 C VAL A 30 -4.622 -3.996 -6.145 1.00 0.00 C ATOM 311 O VAL A 30 -4.025 -2.940 -6.388 1.00 0.00 O ATOM 312 CB VAL A 30 -7.069 -4.148 -6.743 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.465 -4.702 -5.374 1.00 0.00 C ATOM 314 CG2 VAL A 30 -7.210 -2.627 -6.775 1.00 0.00 C ATOM 0 H VAL A 30 -6.136 -6.534 -6.560 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.423 -4.196 -8.133 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.752 -4.569 -7.481 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.477 -4.380 -5.130 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.426 -5.791 -5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.774 -4.330 -4.617 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.227 -2.350 -6.497 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.507 -2.182 -6.071 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.997 -2.263 -7.780 1.00 0.00 H new ATOM 324 N ALA A 31 -4.427 -4.702 -5.035 1.00 0.00 N ATOM 325 CA ALA A 31 -3.515 -4.267 -3.987 1.00 0.00 C ATOM 326 C ALA A 31 -2.094 -4.744 -4.277 1.00 0.00 C ATOM 327 O ALA A 31 -1.767 -5.912 -4.072 1.00 0.00 O ATOM 328 CB ALA A 31 -3.987 -4.775 -2.627 1.00 0.00 C ATOM 0 H ALA A 31 -4.895 -5.587 -4.839 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.509 -3.177 -3.965 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.295 -4.442 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.982 -4.382 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.022 -5.864 -2.638 1.00 0.00 H new ATOM 334 N HIS A 32 -1.260 -3.834 -4.774 1.00 0.00 N ATOM 335 CA HIS A 32 0.139 -4.139 -5.066 1.00 0.00 C ATOM 336 C HIS A 32 0.861 -4.594 -3.796 1.00 0.00 C ATOM 337 O HIS A 32 0.684 -4.005 -2.725 1.00 0.00 O ATOM 338 CB HIS A 32 0.839 -2.904 -5.663 1.00 0.00 C ATOM 339 CG HIS A 32 2.297 -3.106 -5.972 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.792 -3.208 -7.254 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.371 -3.207 -5.153 1.00 0.00 C ATOM 342 CE1 HIS A 32 4.101 -3.367 -7.208 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.477 -3.370 -5.944 1.00 0.00 N ATOM 0 H HIS A 32 -1.531 -2.873 -4.984 1.00 0.00 H new ATOM 0 HA HIS A 32 0.174 -4.949 -5.795 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.322 -2.616 -6.579 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.740 -2.072 -4.965 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.358 -3.166 -4.074 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.754 -3.476 -8.061 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.435 -3.476 -5.610 1.00 0.00 H new ATOM 352 N VAL A 33 1.676 -5.636 -3.927 1.00 0.00 N ATOM 353 CA VAL A 33 2.427 -6.184 -2.804 1.00 0.00 C ATOM 354 C VAL A 33 3.751 -5.437 -2.626 1.00 0.00 C ATOM 355 O VAL A 33 4.655 -5.555 -3.455 1.00 0.00 O ATOM 356 CB VAL A 33 2.729 -7.694 -3.005 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.381 -8.287 -1.757 1.00 0.00 C ATOM 358 CG2 VAL A 33 1.463 -8.463 -3.383 1.00 0.00 C ATOM 0 H VAL A 33 1.834 -6.122 -4.810 1.00 0.00 H new ATOM 0 HA VAL A 33 1.809 -6.061 -1.915 1.00 0.00 H new ATOM 0 HB VAL A 33 3.433 -7.790 -3.831 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.584 -9.345 -1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.316 -7.766 -1.553 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.709 -8.173 -0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.704 -9.517 -3.517 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.723 -8.358 -2.589 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.058 -8.062 -4.312 1.00 0.00 H new ATOM 368 N LEU A 34 3.847 -4.642 -1.565 1.00 0.00 N ATOM 369 CA LEU A 34 5.103 -3.983 -1.206 1.00 0.00 C ATOM 370 C LEU A 34 6.141 -5.020 -0.772 1.00 0.00 C ATOM 371 O LEU A 34 5.783 -6.072 -0.241 1.00 0.00 O ATOM 372 CB LEU A 34 4.885 -2.965 -0.074 1.00 0.00 C ATOM 373 CG LEU A 34 4.207 -1.647 -0.481 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.027 -0.745 0.737 1.00 0.00 C ATOM 375 CD2 LEU A 34 5.013 -0.931 -1.569 1.00 0.00 C ATOM 0 H LEU A 34 3.070 -4.437 -0.937 1.00 0.00 H new ATOM 0 HA LEU A 34 5.469 -3.453 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.283 -3.437 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.852 -2.732 0.371 1.00 0.00 H new ATOM 0 HG LEU A 34 3.223 -1.880 -0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.546 0.185 0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.405 -1.251 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.001 -0.524 1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.513 -0.001 -1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.013 -0.710 -1.195 1.00 0.00 H new ATOM 0 HD23 LEU A 34 5.088 -1.572 -2.447 1.00 0.00 H new ATOM 387 N PRO A 35 7.443 -4.732 -0.976 1.00 0.00 N ATOM 388 CA PRO A 35 8.531 -5.647 -0.590 1.00 0.00 C ATOM 389 C PRO A 35 8.514 -5.969 0.909 1.00 0.00 C ATOM 390 O PRO A 35 8.994 -7.017 1.338 1.00 0.00 O ATOM 391 CB PRO A 35 9.809 -4.875 -0.967 1.00 0.00 C ATOM 392 CG PRO A 35 9.370 -3.876 -1.985 1.00 0.00 C ATOM 393 CD PRO A 35 7.961 -3.504 -1.617 1.00 0.00 C ATOM 0 HA PRO A 35 8.446 -6.613 -1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.246 -4.386 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.569 -5.543 -1.372 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.019 -3.001 -1.978 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.413 -4.297 -2.989 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.934 -2.653 -0.937 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.375 -3.230 -2.494 1.00 0.00 H new ATOM 401 N CYS A 36 7.933 -5.068 1.695 1.00 0.00 N ATOM 402 CA CYS A 36 7.889 -5.213 3.152 1.00 0.00 C ATOM 403 C CYS A 36 6.618 -5.948 3.583 1.00 0.00 C ATOM 404 O CYS A 36 6.307 -6.034 4.770 1.00 0.00 O ATOM 405 CB CYS A 36 7.966 -3.829 3.802 1.00 0.00 C ATOM 406 SG CYS A 36 8.020 -3.808 5.626 1.00 0.00 S ATOM 0 H CYS A 36 7.482 -4.222 1.347 1.00 0.00 H new ATOM 0 HA CYS A 36 8.742 -5.807 3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.854 -3.321 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.104 -3.247 3.476 1.00 0.00 H new ATOM 0 HG CYS A 36 7.274 -4.764 6.093 1.00 0.00 H new ATOM 411 N GLY A 37 5.873 -6.461 2.599 1.00 0.00 N ATOM 412 CA GLY A 37 4.730 -7.316 2.883 1.00 0.00 C ATOM 413 C GLY A 37 3.436 -6.555 3.117 1.00 0.00 C ATOM 414 O GLY A 37 2.520 -7.076 3.758 1.00 0.00 O ATOM 0 H GLY A 37 6.044 -6.297 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.589 -8.006 2.051 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.950 -7.919 3.764 1.00 0.00 H new ATOM 418 N HIS A 38 3.350 -5.328 2.609 1.00 0.00 N ATOM 419 CA HIS A 38 2.117 -4.535 2.726 1.00 0.00 C ATOM 420 C HIS A 38 1.334 -4.559 1.422 1.00 0.00 C ATOM 421 O HIS A 38 1.903 -4.781 0.355 1.00 0.00 O ATOM 422 CB HIS A 38 2.431 -3.086 3.092 1.00 0.00 C ATOM 423 CG HIS A 38 3.229 -2.940 4.335 1.00 0.00 C ATOM 424 ND1 HIS A 38 2.857 -3.443 5.559 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.412 -2.326 4.525 1.00 0.00 C ATOM 426 CE1 HIS A 38 3.811 -3.122 6.435 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.776 -2.442 5.853 1.00 0.00 N ATOM 0 H HIS A 38 4.110 -4.859 2.115 1.00 0.00 H new ATOM 0 HA HIS A 38 1.516 -4.982 3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.973 -2.622 2.267 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.495 -2.539 3.206 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.006 -3.967 5.761 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.986 -1.823 3.761 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.794 -3.385 7.482 1.00 0.00 H new ATOM 435 N LEU A 39 0.031 -4.329 1.519 1.00 0.00 N ATOM 436 CA LEU A 39 -0.836 -4.258 0.357 1.00 0.00 C ATOM 437 C LEU A 39 -1.426 -2.857 0.213 1.00 0.00 C ATOM 438 O LEU A 39 -1.834 -2.239 1.200 1.00 0.00 O ATOM 439 CB LEU A 39 -1.954 -5.294 0.486 1.00 0.00 C ATOM 440 CG LEU A 39 -1.511 -6.759 0.334 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.693 -7.708 0.521 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.852 -6.980 -1.025 1.00 0.00 C ATOM 0 H LEU A 39 -0.451 -4.187 2.406 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.249 -4.474 -0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.428 -5.174 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.713 -5.081 -0.266 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.779 -6.976 1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.354 -8.738 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.115 -7.571 1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.454 -7.493 -0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.545 -8.022 -1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.562 -6.741 -1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.022 -6.335 -1.115 1.00 0.00 H new ATOM 454 N LEU A 40 -1.434 -2.354 -1.018 1.00 0.00 N ATOM 455 CA LEU A 40 -2.051 -1.069 -1.346 1.00 0.00 C ATOM 456 C LEU A 40 -2.313 -0.983 -2.852 1.00 0.00 C ATOM 457 O LEU A 40 -1.498 -1.441 -3.652 1.00 0.00 O ATOM 458 CB LEU A 40 -1.181 0.123 -0.875 1.00 0.00 C ATOM 459 CG LEU A 40 0.338 -0.126 -0.753 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.941 -0.601 -2.071 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.043 1.142 -0.269 1.00 0.00 C ATOM 0 H LEU A 40 -1.013 -2.825 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.000 -1.007 -0.814 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.335 0.950 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.550 0.449 0.097 1.00 0.00 H new ATOM 0 HG LEU A 40 0.487 -0.919 -0.021 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.011 -0.765 -1.943 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.465 -1.533 -2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.779 0.155 -2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.114 0.954 -0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.870 1.949 -0.981 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.649 1.428 0.706 1.00 0.00 H new ATOM 473 N HIS A 41 -3.459 -0.416 -3.229 1.00 0.00 N ATOM 474 CA HIS A 41 -3.821 -0.261 -4.645 1.00 0.00 C ATOM 475 C HIS A 41 -2.717 0.458 -5.433 1.00 0.00 C ATOM 476 O HIS A 41 -1.969 1.266 -4.873 1.00 0.00 O ATOM 477 CB HIS A 41 -5.169 0.475 -4.812 1.00 0.00 C ATOM 478 CG HIS A 41 -5.629 1.215 -3.599 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.447 0.683 -2.636 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.332 2.459 -3.188 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.610 1.604 -1.684 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.942 2.712 -1.963 1.00 0.00 N ATOM 0 H HIS A 41 -4.155 -0.055 -2.576 1.00 0.00 H new ATOM 0 HA HIS A 41 -3.932 -1.265 -5.054 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.083 1.179 -5.640 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.933 -0.252 -5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.712 3.159 -3.728 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.211 1.463 -0.798 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.887 3.563 -1.404 1.00 0.00 H new ATOM 490 N ARG A 42 -2.663 0.167 -6.739 1.00 0.00 N ATOM 491 CA ARG A 42 -1.592 0.627 -7.641 1.00 0.00 C ATOM 492 C ARG A 42 -1.246 2.101 -7.423 1.00 0.00 C ATOM 493 O ARG A 42 -0.095 2.444 -7.148 1.00 0.00 O ATOM 494 CB ARG A 42 -2.018 0.428 -9.106 1.00 0.00 C ATOM 495 CG ARG A 42 -2.565 -0.962 -9.421 1.00 0.00 C ATOM 496 CD ARG A 42 -1.518 -2.052 -9.245 1.00 0.00 C ATOM 497 NE ARG A 42 -2.058 -3.375 -9.563 1.00 0.00 N ATOM 498 CZ ARG A 42 -1.377 -4.336 -10.190 1.00 0.00 C ATOM 499 NH1 ARG A 42 -0.139 -4.118 -10.616 1.00 0.00 N ATOM 500 NH2 ARG A 42 -1.947 -5.512 -10.410 1.00 0.00 N ATOM 0 H ARG A 42 -3.369 -0.401 -7.207 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.707 0.032 -7.416 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.778 1.169 -9.354 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.161 0.622 -9.750 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.415 -1.171 -8.771 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.935 -0.980 -10.446 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.663 -1.843 -9.888 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.153 -2.045 -8.218 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.019 -3.576 -9.287 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.300 -3.210 -10.465 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.374 -4.859 -11.094 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.904 -5.681 -10.100 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.429 -6.248 -10.889 1.00 0.00 H new ATOM 514 N THR A 43 -2.250 2.961 -7.554 1.00 0.00 N ATOM 515 CA THR A 43 -2.073 4.401 -7.398 1.00 0.00 C ATOM 516 C THR A 43 -1.388 4.730 -6.068 1.00 0.00 C ATOM 517 O THR A 43 -0.389 5.449 -6.027 1.00 0.00 O ATOM 518 CB THR A 43 -3.442 5.111 -7.478 1.00 0.00 C ATOM 519 OG1 THR A 43 -4.084 4.770 -8.716 1.00 0.00 O ATOM 520 CG2 THR A 43 -3.304 6.626 -7.370 1.00 0.00 C ATOM 0 H THR A 43 -3.207 2.681 -7.771 1.00 0.00 H new ATOM 0 HA THR A 43 -1.434 4.757 -8.206 1.00 0.00 H new ATOM 0 HB THR A 43 -4.046 4.774 -6.635 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.954 5.218 -8.768 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.290 7.086 -7.431 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.842 6.882 -6.417 1.00 0.00 H new ATOM 0 HG23 THR A 43 -2.681 6.994 -8.185 1.00 0.00 H new ATOM 528 N CYS A 44 -1.912 4.148 -4.998 1.00 0.00 N ATOM 529 CA CYS A 44 -1.409 4.388 -3.648 1.00 0.00 C ATOM 530 C CYS A 44 0.021 3.866 -3.494 1.00 0.00 C ATOM 531 O CYS A 44 0.811 4.410 -2.721 1.00 0.00 O ATOM 532 CB CYS A 44 -2.343 3.724 -2.633 1.00 0.00 C ATOM 533 SG CYS A 44 -3.172 4.869 -1.487 1.00 0.00 S ATOM 0 H CYS A 44 -2.696 3.497 -5.039 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.386 5.462 -3.464 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.104 3.162 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.769 3.003 -2.051 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.440 4.924 -1.770 1.00 0.00 H new ATOM 538 N TYR A 45 0.339 2.807 -4.233 1.00 0.00 N ATOM 539 CA TYR A 45 1.690 2.255 -4.258 1.00 0.00 C ATOM 540 C TYR A 45 2.670 3.301 -4.772 1.00 0.00 C ATOM 541 O TYR A 45 3.699 3.571 -4.149 1.00 0.00 O ATOM 542 CB TYR A 45 1.725 0.994 -5.141 1.00 0.00 C ATOM 543 CG TYR A 45 3.101 0.631 -5.679 1.00 0.00 C ATOM 544 CD1 TYR A 45 4.089 0.113 -4.848 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.405 0.802 -7.028 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.336 -0.223 -5.345 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.648 0.470 -7.528 1.00 0.00 C ATOM 548 CZ TYR A 45 5.609 -0.042 -6.685 1.00 0.00 C ATOM 549 OH TYR A 45 6.847 -0.379 -7.185 1.00 0.00 O ATOM 0 H TYR A 45 -0.326 2.311 -4.826 1.00 0.00 H new ATOM 0 HA TYR A 45 1.984 1.976 -3.246 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.342 0.152 -4.564 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.047 1.138 -5.983 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.879 -0.029 -3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.655 1.201 -7.694 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.092 -0.625 -4.687 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.866 0.611 -8.576 1.00 0.00 H new ATOM 0 HH TYR A 45 6.874 -0.190 -8.146 1.00 0.00 H new ATOM 559 N GLU A 46 2.327 3.897 -5.907 1.00 0.00 N ATOM 560 CA GLU A 46 3.168 4.906 -6.532 1.00 0.00 C ATOM 561 C GLU A 46 3.272 6.145 -5.643 1.00 0.00 C ATOM 562 O GLU A 46 4.355 6.708 -5.483 1.00 0.00 O ATOM 563 CB GLU A 46 2.615 5.262 -7.918 1.00 0.00 C ATOM 564 CG GLU A 46 2.591 4.070 -8.873 1.00 0.00 C ATOM 565 CD GLU A 46 2.126 4.428 -10.275 1.00 0.00 C ATOM 566 OE1 GLU A 46 2.806 5.238 -10.944 1.00 0.00 O ATOM 567 OE2 GLU A 46 1.101 3.874 -10.733 1.00 0.00 O ATOM 0 H GLU A 46 1.466 3.696 -6.415 1.00 0.00 H new ATOM 0 HA GLU A 46 4.173 4.503 -6.656 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.604 5.655 -7.810 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.221 6.057 -8.352 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.591 3.639 -8.929 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.934 3.301 -8.466 1.00 0.00 H new ATOM 574 N GLU A 47 2.149 6.543 -5.048 1.00 0.00 N ATOM 575 CA GLU A 47 2.118 7.688 -4.135 1.00 0.00 C ATOM 576 C GLU A 47 3.123 7.505 -3.000 1.00 0.00 C ATOM 577 O GLU A 47 4.002 8.346 -2.787 1.00 0.00 O ATOM 578 CB GLU A 47 0.711 7.868 -3.544 1.00 0.00 C ATOM 579 CG GLU A 47 -0.362 8.216 -4.569 1.00 0.00 C ATOM 580 CD GLU A 47 -1.741 8.357 -3.941 1.00 0.00 C ATOM 581 OE1 GLU A 47 -2.027 9.430 -3.367 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.540 7.402 -4.015 1.00 0.00 O ATOM 0 H GLU A 47 1.245 6.089 -5.181 1.00 0.00 H new ATOM 0 HA GLU A 47 2.386 8.577 -4.707 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.424 6.949 -3.033 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.745 8.654 -2.790 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.096 9.148 -5.067 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.393 7.442 -5.336 1.00 0.00 H new ATOM 589 N MET A 48 2.999 6.386 -2.291 1.00 0.00 N ATOM 590 CA MET A 48 3.828 6.123 -1.118 1.00 0.00 C ATOM 591 C MET A 48 5.295 5.968 -1.511 1.00 0.00 C ATOM 592 O MET A 48 6.188 6.469 -0.824 1.00 0.00 O ATOM 593 CB MET A 48 3.362 4.849 -0.398 1.00 0.00 C ATOM 594 CG MET A 48 4.019 4.644 0.966 1.00 0.00 C ATOM 595 SD MET A 48 4.175 2.905 1.417 1.00 0.00 S ATOM 596 CE MET A 48 5.389 2.370 0.212 1.00 0.00 C ATOM 0 H MET A 48 2.332 5.646 -2.509 1.00 0.00 H new ATOM 0 HA MET A 48 3.726 6.975 -0.446 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.280 4.889 -0.269 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.576 3.986 -1.029 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.008 5.102 0.960 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.433 5.160 1.727 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.970 1.544 0.623 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.881 2.040 -0.694 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.055 3.199 -0.026 1.00 0.00 H new ATOM 606 N LEU A 49 5.536 5.279 -2.623 1.00 0.00 N ATOM 607 CA LEU A 49 6.894 4.946 -3.041 1.00 0.00 C ATOM 608 C LEU A 49 7.630 6.172 -3.592 1.00 0.00 C ATOM 609 O LEU A 49 8.857 6.254 -3.492 1.00 0.00 O ATOM 610 CB LEU A 49 6.881 3.801 -4.067 1.00 0.00 C ATOM 611 CG LEU A 49 8.265 3.257 -4.463 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.034 2.772 -3.235 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.133 2.133 -5.487 1.00 0.00 C ATOM 0 H LEU A 49 4.807 4.940 -3.251 1.00 0.00 H new ATOM 0 HA LEU A 49 7.440 4.609 -2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.288 2.980 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.374 4.148 -4.967 1.00 0.00 H new ATOM 0 HG LEU A 49 8.827 4.073 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.008 2.393 -3.542 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.170 3.601 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.473 1.976 -2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.124 1.764 -5.752 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.545 1.320 -5.061 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.636 2.511 -6.380 1.00 0.00 H new ATOM 625 N LYS A 50 6.888 7.127 -4.165 1.00 0.00 N ATOM 626 CA LYS A 50 7.487 8.380 -4.634 1.00 0.00 C ATOM 627 C LYS A 50 8.202 9.080 -3.484 1.00 0.00 C ATOM 628 O LYS A 50 9.348 9.515 -3.617 1.00 0.00 O ATOM 629 CB LYS A 50 6.431 9.315 -5.248 1.00 0.00 C ATOM 630 CG LYS A 50 6.019 8.932 -6.667 1.00 0.00 C ATOM 631 CD LYS A 50 5.026 9.930 -7.260 1.00 0.00 C ATOM 632 CE LYS A 50 4.718 9.626 -8.722 1.00 0.00 C ATOM 633 NZ LYS A 50 4.136 8.270 -8.899 1.00 0.00 N ATOM 0 H LYS A 50 5.881 7.057 -4.314 1.00 0.00 H new ATOM 0 HA LYS A 50 8.209 8.135 -5.413 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.547 9.317 -4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.821 10.333 -5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.904 8.880 -7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.574 7.937 -6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.102 9.909 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.431 10.938 -7.177 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.023 10.372 -9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.633 9.707 -9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.595 8.238 -9.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.901 7.566 -8.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.505 8.056 -8.101 1.00 0.00 H new ATOM 647 N GLU A 51 7.516 9.181 -2.350 1.00 0.00 N ATOM 648 CA GLU A 51 8.130 9.694 -1.131 1.00 0.00 C ATOM 649 C GLU A 51 9.140 8.681 -0.601 1.00 0.00 C ATOM 650 O GLU A 51 10.213 9.042 -0.117 1.00 0.00 O ATOM 651 CB GLU A 51 7.062 9.976 -0.065 1.00 0.00 C ATOM 652 CG GLU A 51 6.120 11.119 -0.418 1.00 0.00 C ATOM 653 CD GLU A 51 6.851 12.442 -0.581 1.00 0.00 C ATOM 654 OE1 GLU A 51 7.308 13.003 0.439 1.00 0.00 O ATOM 655 OE2 GLU A 51 6.968 12.927 -1.726 1.00 0.00 O ATOM 0 H GLU A 51 6.536 8.915 -2.250 1.00 0.00 H new ATOM 0 HA GLU A 51 8.641 10.629 -1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.475 9.071 0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.557 10.205 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.594 10.881 -1.343 1.00 0.00 H new ATOM 0 HG3 GLU A 51 5.365 11.218 0.362 1.00 0.00 H new ATOM 662 N GLY A 52 8.775 7.404 -0.701 1.00 0.00 N ATOM 663 CA GLY A 52 9.629 6.330 -0.233 1.00 0.00 C ATOM 664 C GLY A 52 9.835 6.373 1.267 1.00 0.00 C ATOM 665 O GLY A 52 10.784 5.781 1.790 1.00 0.00 O ATOM 0 H GLY A 52 7.891 7.094 -1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.189 5.372 -0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.596 6.393 -0.732 1.00 0.00 H new ATOM 669 N TYR A 53 8.934 7.069 1.958 1.00 0.00 N ATOM 670 CA TYR A 53 9.031 7.238 3.404 1.00 0.00 C ATOM 671 C TYR A 53 8.734 5.923 4.121 1.00 0.00 C ATOM 672 O TYR A 53 8.349 4.933 3.491 1.00 0.00 O ATOM 673 CB TYR A 53 8.088 8.355 3.892 1.00 0.00 C ATOM 674 CG TYR A 53 6.602 8.037 3.791 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.963 7.974 2.558 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.838 7.812 4.934 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.614 7.695 2.466 1.00 0.00 C ATOM 678 CE2 TYR A 53 4.487 7.532 4.847 1.00 0.00 C ATOM 679 CZ TYR A 53 3.879 7.475 3.611 1.00 0.00 C ATOM 680 OH TYR A 53 2.535 7.193 3.517 1.00 0.00 O ATOM 0 H TYR A 53 8.126 7.526 1.536 1.00 0.00 H new ATOM 0 HA TYR A 53 10.053 7.533 3.644 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.325 8.581 4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 53 8.290 9.258 3.315 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.532 8.146 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.309 7.857 5.905 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.136 7.649 1.499 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.910 7.359 5.744 1.00 0.00 H new ATOM 0 HH TYR A 53 2.315 6.953 2.593 1.00 0.00 H new ATOM 690 N ARG A 54 8.914 5.923 5.436 1.00 0.00 N ATOM 691 CA ARG A 54 8.760 4.714 6.237 1.00 0.00 C ATOM 692 C ARG A 54 7.311 4.231 6.205 1.00 0.00 C ATOM 693 O ARG A 54 6.387 4.975 6.543 1.00 0.00 O ATOM 694 CB ARG A 54 9.238 4.987 7.668 1.00 0.00 C ATOM 695 CG ARG A 54 10.649 5.567 7.693 1.00 0.00 C ATOM 696 CD ARG A 54 11.116 5.951 9.089 1.00 0.00 C ATOM 697 NE ARG A 54 12.301 6.814 9.021 1.00 0.00 N ATOM 698 CZ ARG A 54 13.190 6.965 10.001 1.00 0.00 C ATOM 699 NH1 ARG A 54 13.100 6.242 11.108 1.00 0.00 N ATOM 700 NH2 ARG A 54 14.190 7.827 9.852 1.00 0.00 N ATOM 0 H ARG A 54 9.168 6.752 5.973 1.00 0.00 H new ATOM 0 HA ARG A 54 9.373 3.916 5.818 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.552 5.680 8.155 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.216 4.060 8.242 1.00 0.00 H new ATOM 0 HG2 ARG A 54 11.342 4.838 7.273 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.684 6.447 7.051 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.314 6.467 9.617 1.00 0.00 H new ATOM 0 HD3 ARG A 54 11.347 5.052 9.661 1.00 0.00 H new ATOM 0 HE ARG A 54 12.455 7.337 8.159 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.346 5.564 11.214 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.785 6.364 11.854 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.273 8.368 8.991 1.00 0.00 H new ATOM 0 HH22 ARG A 54 14.875 7.948 10.598 1.00 0.00 H new ATOM 714 N CYS A 55 7.133 2.987 5.770 1.00 0.00 N ATOM 715 CA CYS A 55 5.813 2.403 5.540 1.00 0.00 C ATOM 716 C CYS A 55 4.900 2.500 6.766 1.00 0.00 C ATOM 717 O CYS A 55 5.121 1.823 7.773 1.00 0.00 O ATOM 718 CB CYS A 55 5.953 0.942 5.106 1.00 0.00 C ATOM 719 SG CYS A 55 7.280 0.018 5.933 1.00 0.00 S ATOM 0 H CYS A 55 7.904 2.351 5.566 1.00 0.00 H new ATOM 0 HA CYS A 55 5.343 2.983 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.007 0.432 5.290 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.127 0.914 4.030 1.00 0.00 H new ATOM 0 HG CYS A 55 6.779 -0.681 6.908 1.00 0.00 H new ATOM 724 N PRO A 56 3.824 3.312 6.671 1.00 0.00 N ATOM 725 CA PRO A 56 2.885 3.519 7.781 1.00 0.00 C ATOM 726 C PRO A 56 2.150 2.237 8.166 1.00 0.00 C ATOM 727 O PRO A 56 1.725 2.080 9.310 1.00 0.00 O ATOM 728 CB PRO A 56 1.903 4.572 7.239 1.00 0.00 C ATOM 729 CG PRO A 56 2.012 4.468 5.757 1.00 0.00 C ATOM 730 CD PRO A 56 3.441 4.096 5.478 1.00 0.00 C ATOM 0 HA PRO A 56 3.396 3.834 8.691 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.885 4.374 7.576 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.164 5.572 7.586 1.00 0.00 H new ATOM 0 HG2 PRO A 56 1.328 3.714 5.366 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.753 5.412 5.278 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.533 3.510 4.564 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.070 4.978 5.356 1.00 0.00 H new ATOM 738 N LEU A 57 2.030 1.302 7.219 1.00 0.00 N ATOM 739 CA LEU A 57 1.311 0.056 7.470 1.00 0.00 C ATOM 740 C LEU A 57 2.049 -0.800 8.507 1.00 0.00 C ATOM 741 O LEU A 57 1.496 -1.761 9.037 1.00 0.00 O ATOM 742 CB LEU A 57 1.101 -0.735 6.167 1.00 0.00 C ATOM 743 CG LEU A 57 0.369 0.021 5.035 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.358 0.743 4.118 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.527 -0.924 4.233 1.00 0.00 C ATOM 0 H LEU A 57 2.419 1.386 6.280 1.00 0.00 H new ATOM 0 HA LEU A 57 0.331 0.312 7.871 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.075 -1.053 5.796 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.538 -1.639 6.399 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.266 0.775 5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.811 1.265 3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.934 1.463 4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.034 0.016 3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.030 -0.366 3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.081 -1.713 3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.271 -1.368 4.894 1.00 0.00 H new ATOM 757 N CYS A 58 3.309 -0.453 8.775 1.00 0.00 N ATOM 758 CA CYS A 58 4.084 -1.106 9.835 1.00 0.00 C ATOM 759 C CYS A 58 3.638 -0.621 11.219 1.00 0.00 C ATOM 760 O CYS A 58 3.740 -1.353 12.204 1.00 0.00 O ATOM 761 CB CYS A 58 5.593 -0.864 9.643 1.00 0.00 C ATOM 762 SG CYS A 58 6.491 -2.270 8.916 1.00 0.00 S ATOM 0 H CYS A 58 3.816 0.276 8.273 1.00 0.00 H new ATOM 0 HA CYS A 58 3.897 -2.178 9.770 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.731 0.009 9.005 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.037 -0.625 10.610 1.00 0.00 H new ATOM 0 HG CYS A 58 6.054 -2.488 7.711 1.00 0.00 H new