USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 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 32 CYS SG : rot -41:sc= -2.47! USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= 0.244 F(o=-3.1,f=-2.5) USER MOD Set 1.3: A 43 CYS SG : rot 23:sc= -0.29 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.8!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0873 X(o=-0.087,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -143:sc= -2.86! (180deg=-3.24) USER MOD Single : A 35 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.2!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.589 F(o=-1.6,f=-0.59) USER MOD Single : A 39 ASN : amide:sc= 1.2 K(o=1.2,f=-0.13) USER MOD Single : A 44 CYS SG : rot 55:sc= 0.122 USER MOD Single : A 48 SER OG : rot 75:sc= 0.736 USER MOD Single : A 49 GLN : amide:sc= -0.0732 X(o=-0.073,f=-0.11) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 97:sc= 0.0436 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.667 -2.686 -11.363 1.00 0.00 N ATOM 67 CA GLN A 8 10.945 -2.933 -9.959 1.00 0.00 C ATOM 68 C GLN A 8 10.260 -1.878 -9.088 1.00 0.00 C ATOM 69 O GLN A 8 9.934 -0.792 -9.564 1.00 0.00 O ATOM 70 CB GLN A 8 12.452 -2.967 -9.696 1.00 0.00 C ATOM 71 CG GLN A 8 12.826 -4.150 -8.801 1.00 0.00 C ATOM 72 CD GLN A 8 13.821 -5.076 -9.504 1.00 0.00 C ATOM 73 OE1 GLN A 8 13.456 -6.000 -10.212 1.00 0.00 O ATOM 74 NE2 GLN A 8 15.096 -4.778 -9.270 1.00 0.00 N ATOM 0 HA GLN A 8 10.541 -3.911 -9.696 1.00 0.00 H new ATOM 0 HB2 GLN A 8 12.988 -3.039 -10.642 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.763 -2.036 -9.223 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.259 -3.784 -7.870 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.928 -4.709 -8.536 1.00 0.00 H new ATOM 0 HE21 GLN A 8 15.333 -3.990 -8.667 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.836 -5.337 -9.694 1.00 0.00 H new ATOM 83 N ILE A 9 10.061 -2.235 -7.828 1.00 0.00 N ATOM 84 CA ILE A 9 9.421 -1.333 -6.886 1.00 0.00 C ATOM 85 C ILE A 9 9.986 0.077 -7.072 1.00 0.00 C ATOM 86 O ILE A 9 11.174 0.242 -7.346 1.00 0.00 O ATOM 87 CB ILE A 9 9.554 -1.865 -5.458 1.00 0.00 C ATOM 88 CG1 ILE A 9 8.455 -2.885 -5.149 1.00 0.00 C ATOM 89 CG2 ILE A 9 9.574 -0.719 -4.445 1.00 0.00 C ATOM 90 CD1 ILE A 9 7.095 -2.199 -5.008 1.00 0.00 C ATOM 0 H ILE A 9 10.332 -3.137 -7.437 1.00 0.00 H new ATOM 0 HA ILE A 9 8.350 -1.277 -7.081 1.00 0.00 H new ATOM 0 HB ILE A 9 10.509 -2.384 -5.374 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.410 -3.629 -5.944 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.696 -3.417 -4.228 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.669 -1.125 -3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.420 -0.064 -4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.647 -0.150 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.332 -2.946 -4.789 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.136 -1.473 -4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.847 -1.689 -5.939 1.00 0.00 H new ATOM 102 N ASP A 10 9.109 1.057 -6.916 1.00 0.00 N ATOM 103 CA ASP A 10 9.506 2.447 -7.063 1.00 0.00 C ATOM 104 C ASP A 10 9.489 3.126 -5.692 1.00 0.00 C ATOM 105 O ASP A 10 8.431 3.524 -5.206 1.00 0.00 O ATOM 106 CB ASP A 10 8.539 3.203 -7.977 1.00 0.00 C ATOM 107 CG ASP A 10 8.916 4.659 -8.255 1.00 0.00 C ATOM 108 OD1 ASP A 10 9.484 5.284 -7.333 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.627 5.115 -9.382 1.00 0.00 O ATOM 0 H ASP A 10 8.125 0.916 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 10 10.505 2.468 -7.499 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.472 2.673 -8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.546 3.180 -7.528 1.00 0.00 H new ATOM 114 N PHE A 11 10.672 3.237 -5.107 1.00 0.00 N ATOM 115 CA PHE A 11 10.807 3.861 -3.802 1.00 0.00 C ATOM 116 C PHE A 11 10.303 5.305 -3.830 1.00 0.00 C ATOM 117 O PHE A 11 9.473 5.693 -3.009 1.00 0.00 O ATOM 118 CB PHE A 11 12.297 3.859 -3.456 1.00 0.00 C ATOM 119 CG PHE A 11 12.775 2.579 -2.768 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.044 1.437 -2.873 1.00 0.00 C ATOM 121 CD2 PHE A 11 13.930 2.584 -2.050 1.00 0.00 C ATOM 122 CE1 PHE A 11 12.488 0.249 -2.234 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.374 1.396 -1.411 1.00 0.00 C ATOM 124 CZ PHE A 11 13.643 0.253 -1.517 1.00 0.00 C ATOM 0 H PHE A 11 11.547 2.905 -5.513 1.00 0.00 H new ATOM 0 HA PHE A 11 10.219 3.314 -3.066 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.872 4.004 -4.371 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.510 4.709 -2.808 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.126 1.434 -3.442 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.510 3.491 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 11 11.908 -0.658 -2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.291 1.400 -0.841 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.980 -0.651 -1.032 1.00 0.00 H new ATOM 134 N GLN A 12 10.826 6.062 -4.783 1.00 0.00 N ATOM 135 CA GLN A 12 10.440 7.455 -4.929 1.00 0.00 C ATOM 136 C GLN A 12 8.917 7.592 -4.882 1.00 0.00 C ATOM 137 O GLN A 12 8.393 8.540 -4.301 1.00 0.00 O ATOM 138 CB GLN A 12 11.005 8.048 -6.221 1.00 0.00 C ATOM 139 CG GLN A 12 10.903 9.575 -6.215 1.00 0.00 C ATOM 140 CD GLN A 12 10.820 10.125 -7.640 1.00 0.00 C ATOM 141 OE1 GLN A 12 10.377 9.463 -8.564 1.00 0.00 O ATOM 142 NE2 GLN A 12 11.270 11.370 -7.766 1.00 0.00 N ATOM 0 H GLN A 12 11.514 5.737 -5.462 1.00 0.00 H new ATOM 0 HA GLN A 12 10.861 8.018 -4.096 1.00 0.00 H new ATOM 0 HB2 GLN A 12 12.047 7.750 -6.337 1.00 0.00 H new ATOM 0 HB3 GLN A 12 10.462 7.647 -7.077 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.022 9.882 -5.651 1.00 0.00 H new ATOM 0 HG3 GLN A 12 11.770 9.999 -5.708 1.00 0.00 H new ATOM 0 HE21 GLN A 12 11.628 11.868 -6.951 1.00 0.00 H new ATOM 0 HE22 GLN A 12 11.257 11.827 -8.678 1.00 0.00 H new ATOM 151 N VAL A 13 8.250 6.630 -5.503 1.00 0.00 N ATOM 152 CA VAL A 13 6.797 6.631 -5.539 1.00 0.00 C ATOM 153 C VAL A 13 6.257 6.157 -4.188 1.00 0.00 C ATOM 154 O VAL A 13 5.231 6.648 -3.720 1.00 0.00 O ATOM 155 CB VAL A 13 6.303 5.781 -6.712 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.793 5.549 -6.622 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.680 6.421 -8.050 1.00 0.00 C ATOM 0 H VAL A 13 8.688 5.845 -5.985 1.00 0.00 H new ATOM 0 HA VAL A 13 6.419 7.640 -5.704 1.00 0.00 H new ATOM 0 HB VAL A 13 6.796 4.811 -6.654 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.467 4.942 -7.467 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.559 5.031 -5.692 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.276 6.508 -6.643 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.317 5.797 -8.867 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.228 7.410 -8.120 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.764 6.512 -8.117 1.00 0.00 H new ATOM 167 N LEU A 14 6.972 5.209 -3.601 1.00 0.00 N ATOM 168 CA LEU A 14 6.577 4.664 -2.313 1.00 0.00 C ATOM 169 C LEU A 14 6.667 5.761 -1.250 1.00 0.00 C ATOM 170 O LEU A 14 5.690 6.040 -0.556 1.00 0.00 O ATOM 171 CB LEU A 14 7.402 3.419 -1.982 1.00 0.00 C ATOM 172 CG LEU A 14 7.880 3.296 -0.534 1.00 0.00 C ATOM 173 CD1 LEU A 14 6.769 2.754 0.366 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.152 2.450 -0.447 1.00 0.00 C ATOM 0 H LEU A 14 7.822 4.804 -3.993 1.00 0.00 H new ATOM 0 HA LEU A 14 5.539 4.332 -2.343 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.807 2.538 -2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.275 3.402 -2.634 1.00 0.00 H new ATOM 0 HG LEU A 14 8.130 4.293 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.135 2.676 1.390 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.915 3.430 0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.464 1.768 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.471 2.378 0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.952 1.451 -0.835 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.941 2.917 -1.037 1.00 0.00 H new ATOM 186 N HIS A 15 7.848 6.355 -1.156 1.00 0.00 N ATOM 187 CA HIS A 15 8.078 7.415 -0.190 1.00 0.00 C ATOM 188 C HIS A 15 6.915 8.409 -0.233 1.00 0.00 C ATOM 189 O HIS A 15 6.282 8.674 0.788 1.00 0.00 O ATOM 190 CB HIS A 15 9.435 8.080 -0.426 1.00 0.00 C ATOM 191 CG HIS A 15 10.041 8.694 0.813 1.00 0.00 C ATOM 192 ND1 HIS A 15 10.477 10.007 0.863 1.00 0.00 N ATOM 193 CD2 HIS A 15 10.279 8.163 2.047 1.00 0.00 C ATOM 194 CE1 HIS A 15 10.954 10.244 2.076 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.831 9.100 2.808 1.00 0.00 N ATOM 0 H HIS A 15 8.656 6.122 -1.733 1.00 0.00 H new ATOM 0 HA HIS A 15 8.115 6.995 0.815 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.126 7.339 -0.827 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.322 8.854 -1.185 1.00 0.00 H new ATOM 0 HD2 HIS A 15 10.056 7.152 2.353 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.368 11.179 2.424 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.116 8.984 3.780 1.00 0.00 H new ATOM 203 N ASP A 16 6.670 8.933 -1.425 1.00 0.00 N ATOM 204 CA ASP A 16 5.595 9.892 -1.614 1.00 0.00 C ATOM 205 C ASP A 16 4.320 9.357 -0.960 1.00 0.00 C ATOM 206 O ASP A 16 3.461 10.132 -0.541 1.00 0.00 O ATOM 207 CB ASP A 16 5.308 10.111 -3.101 1.00 0.00 C ATOM 208 CG ASP A 16 4.729 11.483 -3.452 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.667 11.814 -2.881 1.00 0.00 O ATOM 210 OD2 ASP A 16 5.360 12.169 -4.284 1.00 0.00 O ATOM 0 H ASP A 16 7.198 8.712 -2.269 1.00 0.00 H new ATOM 0 HA ASP A 16 5.901 10.836 -1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.234 9.970 -3.659 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.613 9.343 -3.439 1.00 0.00 H new ATOM 215 N LEU A 17 4.236 8.037 -0.893 1.00 0.00 N ATOM 216 CA LEU A 17 3.079 7.390 -0.296 1.00 0.00 C ATOM 217 C LEU A 17 3.327 7.192 1.200 1.00 0.00 C ATOM 218 O LEU A 17 2.414 7.347 2.010 1.00 0.00 O ATOM 219 CB LEU A 17 2.746 6.096 -1.042 1.00 0.00 C ATOM 220 CG LEU A 17 2.299 6.256 -2.496 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.571 4.980 -3.296 1.00 0.00 C ATOM 222 CD2 LEU A 17 0.831 6.680 -2.576 1.00 0.00 C ATOM 0 H LEU A 17 4.950 7.397 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 17 2.196 8.022 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.625 5.452 -1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.958 5.577 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 17 2.889 7.053 -2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.244 5.120 -4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.639 4.762 -3.281 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.024 4.148 -2.852 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.539 6.786 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.207 5.923 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.699 7.633 -2.064 1.00 0.00 H new ATOM 234 N ARG A 18 4.566 6.850 1.523 1.00 0.00 N ATOM 235 CA ARG A 18 4.944 6.629 2.908 1.00 0.00 C ATOM 236 C ARG A 18 4.577 7.846 3.760 1.00 0.00 C ATOM 237 O ARG A 18 4.176 7.702 4.914 1.00 0.00 O ATOM 238 CB ARG A 18 6.446 6.362 3.033 1.00 0.00 C ATOM 239 CG ARG A 18 6.820 5.025 2.390 1.00 0.00 C ATOM 240 CD ARG A 18 7.535 4.116 3.392 1.00 0.00 C ATOM 241 NE ARG A 18 8.767 3.564 2.784 1.00 0.00 N ATOM 242 CZ ARG A 18 9.662 2.818 3.446 1.00 0.00 C ATOM 243 NH1 ARG A 18 9.468 2.531 4.741 1.00 0.00 N ATOM 244 NH2 ARG A 18 10.751 2.360 2.814 1.00 0.00 N ATOM 0 H ARG A 18 5.321 6.721 0.849 1.00 0.00 H new ATOM 0 HA ARG A 18 4.400 5.755 3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.003 7.168 2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.732 6.356 4.085 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.921 4.530 2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.464 5.199 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.784 4.678 4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.874 3.304 3.695 1.00 0.00 H new ATOM 0 HE ARG A 18 8.946 3.764 1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.639 2.880 5.222 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.149 1.963 5.245 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.899 2.579 1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.432 1.792 3.318 1.00 0.00 H new ATOM 258 N GLN A 19 4.728 9.017 3.158 1.00 0.00 N ATOM 259 CA GLN A 19 4.418 10.258 3.847 1.00 0.00 C ATOM 260 C GLN A 19 2.915 10.352 4.120 1.00 0.00 C ATOM 261 O GLN A 19 2.502 10.774 5.198 1.00 0.00 O ATOM 262 CB GLN A 19 4.906 11.466 3.046 1.00 0.00 C ATOM 263 CG GLN A 19 3.852 11.914 2.031 1.00 0.00 C ATOM 264 CD GLN A 19 4.415 12.983 1.091 1.00 0.00 C ATOM 265 OE1 GLN A 19 5.475 13.545 1.313 1.00 0.00 O ATOM 266 NE2 GLN A 19 3.648 13.230 0.033 1.00 0.00 N ATOM 0 H GLN A 19 5.061 9.132 2.201 1.00 0.00 H new ATOM 0 HA GLN A 19 4.942 10.261 4.803 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.135 12.288 3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.831 11.213 2.528 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.513 11.056 1.450 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.981 12.308 2.555 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.772 12.723 -0.091 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.936 13.927 -0.654 1.00 0.00 H new ATOM 275 N LYS A 20 2.139 9.952 3.123 1.00 0.00 N ATOM 276 CA LYS A 20 0.691 9.985 3.242 1.00 0.00 C ATOM 277 C LYS A 20 0.229 8.824 4.125 1.00 0.00 C ATOM 278 O LYS A 20 -0.713 8.968 4.903 1.00 0.00 O ATOM 279 CB LYS A 20 0.040 10.002 1.858 1.00 0.00 C ATOM 280 CG LYS A 20 0.085 11.404 1.248 1.00 0.00 C ATOM 281 CD LYS A 20 -0.493 11.405 -0.169 1.00 0.00 C ATOM 282 CE LYS A 20 -0.693 12.833 -0.679 1.00 0.00 C ATOM 283 NZ LYS A 20 -2.128 13.193 -0.662 1.00 0.00 N ATOM 0 H LYS A 20 2.486 9.603 2.229 1.00 0.00 H new ATOM 0 HA LYS A 20 0.370 10.905 3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.554 9.299 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.995 9.668 1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.478 12.095 1.875 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.114 11.761 1.225 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.177 10.866 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.446 10.875 -0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.130 13.530 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.302 12.922 -1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.246 14.165 -1.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.657 12.539 -1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.491 13.128 0.311 1.00 0.00 H new ATOM 297 N PHE A 21 0.914 7.700 3.976 1.00 0.00 N ATOM 298 CA PHE A 21 0.586 6.515 4.750 1.00 0.00 C ATOM 299 C PHE A 21 1.815 5.988 5.493 1.00 0.00 C ATOM 300 O PHE A 21 2.364 4.948 5.132 1.00 0.00 O ATOM 301 CB PHE A 21 0.108 5.452 3.760 1.00 0.00 C ATOM 302 CG PHE A 21 -0.967 5.944 2.789 1.00 0.00 C ATOM 303 CD1 PHE A 21 -0.608 6.507 1.605 1.00 0.00 C ATOM 304 CD2 PHE A 21 -2.283 5.818 3.111 1.00 0.00 C ATOM 305 CE1 PHE A 21 -1.607 6.964 0.704 1.00 0.00 C ATOM 306 CE2 PHE A 21 -3.281 6.275 2.211 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.922 6.838 1.026 1.00 0.00 C ATOM 0 H PHE A 21 1.695 7.585 3.330 1.00 0.00 H new ATOM 0 HA PHE A 21 -0.178 6.754 5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.963 5.093 3.187 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.283 4.601 4.317 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.436 6.607 1.349 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.568 5.370 4.051 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.322 7.411 -0.237 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.325 6.176 2.467 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.681 7.185 0.341 1.00 0.00 H new ATOM 317 N PRO A 22 2.222 6.749 6.545 1.00 0.00 N ATOM 318 CA PRO A 22 3.376 6.368 7.341 1.00 0.00 C ATOM 319 C PRO A 22 3.040 5.201 8.272 1.00 0.00 C ATOM 320 O PRO A 22 3.874 4.328 8.504 1.00 0.00 O ATOM 321 CB PRO A 22 3.769 7.631 8.091 1.00 0.00 C ATOM 322 CG PRO A 22 2.551 8.539 8.046 1.00 0.00 C ATOM 323 CD PRO A 22 1.596 7.986 7.001 1.00 0.00 C ATOM 0 HA PRO A 22 4.205 6.006 6.733 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.048 7.403 9.120 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.630 8.110 7.625 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.068 8.578 9.022 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.844 9.558 7.794 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.610 7.798 7.426 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.460 8.688 6.178 1.00 0.00 H new ATOM 331 N GLU A 23 1.816 5.224 8.778 1.00 0.00 N ATOM 332 CA GLU A 23 1.359 4.178 9.678 1.00 0.00 C ATOM 333 C GLU A 23 1.156 2.869 8.911 1.00 0.00 C ATOM 334 O GLU A 23 0.873 1.833 9.510 1.00 0.00 O ATOM 335 CB GLU A 23 0.075 4.596 10.398 1.00 0.00 C ATOM 336 CG GLU A 23 -1.022 4.961 9.396 1.00 0.00 C ATOM 337 CD GLU A 23 -2.409 4.826 10.027 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.902 3.678 10.074 1.00 0.00 O ATOM 339 OE2 GLU A 23 -2.944 5.874 10.450 1.00 0.00 O ATOM 0 H GLU A 23 1.127 5.950 8.582 1.00 0.00 H new ATOM 0 HA GLU A 23 2.126 4.018 10.436 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.268 3.783 11.038 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.278 5.448 11.046 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.875 5.983 9.047 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.952 4.313 8.522 1.00 0.00 H new ATOM 346 N VAL A 24 1.309 2.960 7.598 1.00 0.00 N ATOM 347 CA VAL A 24 1.146 1.797 6.744 1.00 0.00 C ATOM 348 C VAL A 24 2.491 1.082 6.601 1.00 0.00 C ATOM 349 O VAL A 24 3.527 1.727 6.445 1.00 0.00 O ATOM 350 CB VAL A 24 0.545 2.214 5.400 1.00 0.00 C ATOM 351 CG1 VAL A 24 1.027 1.296 4.275 1.00 0.00 C ATOM 352 CG2 VAL A 24 -0.983 2.242 5.468 1.00 0.00 C ATOM 0 H VAL A 24 1.544 3.822 7.105 1.00 0.00 H new ATOM 0 HA VAL A 24 0.448 1.090 7.192 1.00 0.00 H new ATOM 0 HB VAL A 24 0.889 3.224 5.178 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.585 1.614 3.331 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.113 1.348 4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.727 0.270 4.489 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.385 2.541 4.500 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.354 1.250 5.724 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.300 2.955 6.229 1.00 0.00 H new ATOM 362 N PRO A 25 2.430 -0.275 6.660 1.00 0.00 N ATOM 363 CA PRO A 25 3.631 -1.084 6.539 1.00 0.00 C ATOM 364 C PRO A 25 4.114 -1.135 5.088 1.00 0.00 C ATOM 365 O PRO A 25 3.340 -1.445 4.183 1.00 0.00 O ATOM 366 CB PRO A 25 3.242 -2.449 7.084 1.00 0.00 C ATOM 367 CG PRO A 25 1.723 -2.491 7.058 1.00 0.00 C ATOM 368 CD PRO A 25 1.221 -1.073 6.844 1.00 0.00 C ATOM 0 HA PRO A 25 4.473 -0.673 7.095 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.665 -3.248 6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.619 -2.587 8.097 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.373 -3.144 6.259 1.00 0.00 H new ATOM 0 HG3 PRO A 25 1.336 -2.896 7.993 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.569 -1.011 5.972 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.643 -0.724 7.700 1.00 0.00 H new ATOM 376 N GLU A 26 5.390 -0.827 4.912 1.00 0.00 N ATOM 377 CA GLU A 26 5.985 -0.834 3.586 1.00 0.00 C ATOM 378 C GLU A 26 5.703 -2.165 2.885 1.00 0.00 C ATOM 379 O GLU A 26 5.157 -2.186 1.783 1.00 0.00 O ATOM 380 CB GLU A 26 7.489 -0.560 3.659 1.00 0.00 C ATOM 381 CG GLU A 26 8.021 -0.063 2.313 1.00 0.00 C ATOM 382 CD GLU A 26 9.360 -0.723 1.976 1.00 0.00 C ATOM 383 OE1 GLU A 26 10.156 -0.907 2.921 1.00 0.00 O ATOM 384 OE2 GLU A 26 9.556 -1.028 0.779 1.00 0.00 O ATOM 0 H GLU A 26 6.029 -0.571 5.665 1.00 0.00 H new ATOM 0 HA GLU A 26 5.531 -0.034 3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.690 0.183 4.431 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.015 -1.470 3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.296 -0.281 1.528 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.142 1.020 2.343 1.00 0.00 H new ATOM 391 N VAL A 27 6.089 -3.242 3.552 1.00 0.00 N ATOM 392 CA VAL A 27 5.884 -4.573 3.006 1.00 0.00 C ATOM 393 C VAL A 27 4.531 -4.626 2.296 1.00 0.00 C ATOM 394 O VAL A 27 4.425 -5.157 1.191 1.00 0.00 O ATOM 395 CB VAL A 27 6.020 -5.619 4.115 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.569 -5.052 5.462 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.241 -6.890 3.767 1.00 0.00 C ATOM 0 H VAL A 27 6.543 -3.221 4.465 1.00 0.00 H new ATOM 0 HA VAL A 27 6.648 -4.804 2.264 1.00 0.00 H new ATOM 0 HB VAL A 27 7.074 -5.883 4.199 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.676 -5.816 6.232 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.184 -4.190 5.718 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.525 -4.746 5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.354 -7.617 4.571 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.186 -6.647 3.643 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.628 -7.312 2.839 1.00 0.00 H new ATOM 407 N VAL A 28 3.528 -4.069 2.959 1.00 0.00 N ATOM 408 CA VAL A 28 2.185 -4.046 2.405 1.00 0.00 C ATOM 409 C VAL A 28 2.163 -3.142 1.171 1.00 0.00 C ATOM 410 O VAL A 28 1.659 -3.534 0.119 1.00 0.00 O ATOM 411 CB VAL A 28 1.183 -3.617 3.479 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.146 -3.194 2.850 1.00 0.00 C ATOM 413 CG2 VAL A 28 0.974 -4.728 4.509 1.00 0.00 C ATOM 0 H VAL A 28 3.619 -3.630 3.875 1.00 0.00 H new ATOM 0 HA VAL A 28 1.887 -5.044 2.082 1.00 0.00 H new ATOM 0 HB VAL A 28 1.598 -2.753 3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.841 -2.894 3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.022 -2.356 2.174 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.568 -4.031 2.293 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.258 -4.397 5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.592 -5.619 4.011 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.924 -4.961 4.991 1.00 0.00 H new ATOM 423 N VAL A 29 2.715 -1.949 1.340 1.00 0.00 N ATOM 424 CA VAL A 29 2.764 -0.987 0.253 1.00 0.00 C ATOM 425 C VAL A 29 3.245 -1.686 -1.020 1.00 0.00 C ATOM 426 O VAL A 29 2.548 -1.685 -2.034 1.00 0.00 O ATOM 427 CB VAL A 29 3.640 0.204 0.648 1.00 0.00 C ATOM 428 CG1 VAL A 29 3.840 1.154 -0.535 1.00 0.00 C ATOM 429 CG2 VAL A 29 3.051 0.943 1.851 1.00 0.00 C ATOM 0 H VAL A 29 3.132 -1.627 2.214 1.00 0.00 H new ATOM 0 HA VAL A 29 1.770 -0.590 0.050 1.00 0.00 H new ATOM 0 HB VAL A 29 4.618 -0.181 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.466 1.992 -0.227 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.324 0.620 -1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.872 1.528 -0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.693 1.785 2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.055 1.310 1.601 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.984 0.262 2.699 1.00 0.00 H new ATOM 439 N SER A 30 4.432 -2.266 -0.926 1.00 0.00 N ATOM 440 CA SER A 30 5.014 -2.968 -2.058 1.00 0.00 C ATOM 441 C SER A 30 3.935 -3.771 -2.787 1.00 0.00 C ATOM 442 O SER A 30 3.572 -3.447 -3.917 1.00 0.00 O ATOM 443 CB SER A 30 6.150 -3.890 -1.610 1.00 0.00 C ATOM 444 OG SER A 30 6.372 -4.951 -2.534 1.00 0.00 O ATOM 0 H SER A 30 5.007 -2.265 -0.084 1.00 0.00 H new ATOM 0 HA SER A 30 5.431 -2.228 -2.741 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.066 -3.309 -1.498 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.915 -4.306 -0.630 1.00 0.00 H new ATOM 0 HG SER A 30 7.106 -5.516 -2.213 1.00 0.00 H new ATOM 450 N ARG A 31 3.452 -4.803 -2.110 1.00 0.00 N ATOM 451 CA ARG A 31 2.421 -5.655 -2.680 1.00 0.00 C ATOM 452 C ARG A 31 1.401 -4.812 -3.447 1.00 0.00 C ATOM 453 O ARG A 31 0.957 -5.200 -4.527 1.00 0.00 O ATOM 454 CB ARG A 31 1.700 -6.450 -1.590 1.00 0.00 C ATOM 455 CG ARG A 31 1.330 -7.849 -2.085 1.00 0.00 C ATOM 456 CD ARG A 31 0.391 -8.549 -1.101 1.00 0.00 C ATOM 457 NE ARG A 31 0.361 -10.003 -1.378 1.00 0.00 N ATOM 458 CZ ARG A 31 -0.380 -10.883 -0.690 1.00 0.00 C ATOM 459 NH1 ARG A 31 -1.155 -10.462 0.319 1.00 0.00 N ATOM 460 NH2 ARG A 31 -0.345 -12.183 -1.011 1.00 0.00 N ATOM 0 H ARG A 31 3.755 -5.068 -1.173 1.00 0.00 H new ATOM 0 HA ARG A 31 2.906 -6.353 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.338 -6.529 -0.710 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.799 -5.919 -1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.852 -7.778 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.234 -8.443 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.724 -8.372 -0.078 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.613 -8.133 -1.185 1.00 0.00 H new ATOM 0 HE ARG A 31 0.940 -10.357 -2.139 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.181 -9.472 0.563 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.719 -11.132 0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.245 -12.503 -1.779 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.909 -12.853 -0.488 1.00 0.00 H new ATOM 474 N CYS A 32 1.057 -3.675 -2.859 1.00 0.00 N ATOM 475 CA CYS A 32 0.097 -2.775 -3.474 1.00 0.00 C ATOM 476 C CYS A 32 0.720 -2.208 -4.751 1.00 0.00 C ATOM 477 O CYS A 32 0.121 -2.278 -5.823 1.00 0.00 O ATOM 478 CB CYS A 32 -0.339 -1.669 -2.511 1.00 0.00 C ATOM 479 SG CYS A 32 -1.919 -0.937 -3.072 1.00 0.00 S ATOM 0 H CYS A 32 1.426 -3.357 -1.963 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.810 -3.324 -3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.454 -2.075 -1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.430 -0.898 -2.458 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.897 -0.796 -4.364 1.00 0.00 H new ATOM 485 N MET A 33 1.915 -1.658 -4.594 1.00 0.00 N ATOM 486 CA MET A 33 2.626 -1.078 -5.722 1.00 0.00 C ATOM 487 C MET A 33 2.872 -2.124 -6.811 1.00 0.00 C ATOM 488 O MET A 33 2.477 -1.934 -7.960 1.00 0.00 O ATOM 489 CB MET A 33 3.966 -0.513 -5.245 1.00 0.00 C ATOM 490 CG MET A 33 3.763 0.774 -4.442 1.00 0.00 C ATOM 491 SD MET A 33 4.181 2.190 -5.444 1.00 0.00 S ATOM 492 CE MET A 33 5.963 2.106 -5.372 1.00 0.00 C ATOM 0 H MET A 33 2.409 -1.601 -3.703 1.00 0.00 H new ATOM 0 HA MET A 33 2.014 -0.280 -6.142 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.479 -1.253 -4.630 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.607 -0.313 -6.104 1.00 0.00 H new ATOM 0 HG2 MET A 33 2.727 0.846 -4.110 1.00 0.00 H new ATOM 0 HG3 MET A 33 4.384 0.756 -3.546 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.373 3.115 -5.327 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.266 1.551 -4.484 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.340 1.601 -6.261 1.00 0.00 H new ATOM 502 N LEU A 34 3.524 -3.207 -6.411 1.00 0.00 N ATOM 503 CA LEU A 34 3.827 -4.283 -7.339 1.00 0.00 C ATOM 504 C LEU A 34 2.550 -4.690 -8.076 1.00 0.00 C ATOM 505 O LEU A 34 2.612 -5.259 -9.165 1.00 0.00 O ATOM 506 CB LEU A 34 4.512 -5.441 -6.610 1.00 0.00 C ATOM 507 CG LEU A 34 6.032 -5.337 -6.466 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.601 -6.568 -5.757 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.697 -5.099 -7.823 1.00 0.00 C ATOM 0 H LEU A 34 3.850 -3.362 -5.457 1.00 0.00 H new ATOM 0 HA LEU A 34 4.537 -3.946 -8.094 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.077 -5.525 -5.614 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.279 -6.365 -7.138 1.00 0.00 H new ATOM 0 HG LEU A 34 6.257 -4.473 -5.841 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.683 -6.469 -5.668 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.161 -6.651 -4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.365 -7.462 -6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.777 -5.029 -7.692 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.466 -5.928 -8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.323 -4.170 -8.254 1.00 0.00 H new ATOM 521 N GLN A 35 1.422 -4.382 -7.454 1.00 0.00 N ATOM 522 CA GLN A 35 0.132 -4.708 -8.038 1.00 0.00 C ATOM 523 C GLN A 35 -0.300 -3.615 -9.016 1.00 0.00 C ATOM 524 O GLN A 35 -0.786 -3.909 -10.107 1.00 0.00 O ATOM 525 CB GLN A 35 -0.924 -4.920 -6.951 1.00 0.00 C ATOM 526 CG GLN A 35 -1.008 -6.393 -6.547 1.00 0.00 C ATOM 527 CD GLN A 35 -2.399 -6.736 -6.011 1.00 0.00 C ATOM 528 OE1 GLN A 35 -3.363 -6.014 -6.205 1.00 0.00 O ATOM 529 NE2 GLN A 35 -2.449 -7.876 -5.327 1.00 0.00 N ATOM 0 H GLN A 35 1.374 -3.910 -6.551 1.00 0.00 H new ATOM 0 HA GLN A 35 0.231 -5.643 -8.590 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.680 -4.314 -6.079 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.895 -4.582 -7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.780 -7.023 -7.407 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.258 -6.608 -5.786 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.604 -8.433 -5.202 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.333 -8.193 -4.928 1.00 0.00 H new ATOM 538 N ASN A 36 -0.107 -2.375 -8.591 1.00 0.00 N ATOM 539 CA ASN A 36 -0.471 -1.235 -9.416 1.00 0.00 C ATOM 540 C ASN A 36 0.758 -0.762 -10.194 1.00 0.00 C ATOM 541 O ASN A 36 0.869 0.416 -10.531 1.00 0.00 O ATOM 542 CB ASN A 36 -0.965 -0.069 -8.558 1.00 0.00 C ATOM 543 CG ASN A 36 -2.226 -0.456 -7.782 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.060 -0.487 -6.462 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.279 -0.709 -8.343 1.00 0.00 N flip ATOM 0 H ASN A 36 0.297 -2.134 -7.686 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.267 -1.548 -10.091 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.183 0.232 -7.861 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.174 0.792 -9.193 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.338 -0.666 -9.360 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.101 -0.963 -7.795 1.00 0.00 H new ATOM 552 N ASN A 37 1.652 -1.704 -10.457 1.00 0.00 N ATOM 553 CA ASN A 37 2.869 -1.398 -11.190 1.00 0.00 C ATOM 554 C ASN A 37 3.458 -0.086 -10.666 1.00 0.00 C ATOM 555 O ASN A 37 3.562 0.891 -11.407 1.00 0.00 O ATOM 556 CB ASN A 37 2.585 -1.226 -12.683 1.00 0.00 C ATOM 557 CG ASN A 37 2.690 -2.563 -13.419 1.00 0.00 C ATOM 558 OD1 ASN A 37 2.245 -3.597 -12.948 1.00 0.00 O ATOM 559 ND2 ASN A 37 3.302 -2.485 -14.597 1.00 0.00 N ATOM 0 H ASN A 37 1.558 -2.680 -10.175 1.00 0.00 H new ATOM 0 HA ASN A 37 3.565 -2.225 -11.049 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.588 -0.808 -12.821 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.291 -0.515 -13.111 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.422 -3.323 -15.166 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.651 -1.587 -14.932 1.00 0.00 H new ATOM 566 N ASN A 38 3.826 -0.106 -9.394 1.00 0.00 N ATOM 567 CA ASN A 38 4.401 1.070 -8.763 1.00 0.00 C ATOM 568 C ASN A 38 3.612 2.309 -9.188 1.00 0.00 C ATOM 569 O ASN A 38 3.964 2.969 -10.165 1.00 0.00 O ATOM 570 CB ASN A 38 5.857 1.267 -9.189 1.00 0.00 C ATOM 571 CG ASN A 38 6.521 -0.074 -9.510 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.536 -0.928 -8.490 1.00 0.00 O flip ATOM 573 ND2 ASN A 38 6.989 -0.317 -10.610 1.00 0.00 N flip ATOM 0 H ASN A 38 3.737 -0.918 -8.783 1.00 0.00 H new ATOM 0 HA ASN A 38 4.357 0.929 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.899 1.916 -10.064 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.408 1.768 -8.393 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.944 0.384 -11.350 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.425 -1.221 -10.790 1.00 0.00 H new ATOM 580 N ASN A 39 2.559 2.589 -8.434 1.00 0.00 N ATOM 581 CA ASN A 39 1.717 3.738 -8.721 1.00 0.00 C ATOM 582 C ASN A 39 1.603 4.607 -7.467 1.00 0.00 C ATOM 583 O ASN A 39 1.791 4.122 -6.353 1.00 0.00 O ATOM 584 CB ASN A 39 0.307 3.301 -9.124 1.00 0.00 C ATOM 585 CG ASN A 39 -0.015 3.738 -10.554 1.00 0.00 C ATOM 586 OD1 ASN A 39 -0.070 4.914 -10.873 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.224 2.728 -11.394 1.00 0.00 N ATOM 0 H ASN A 39 2.270 2.040 -7.625 1.00 0.00 H new ATOM 0 HA ASN A 39 2.171 4.292 -9.543 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.221 2.217 -9.043 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.421 3.731 -8.436 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -0.446 2.915 -12.372 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -0.162 1.766 -11.060 1.00 0.00 H new ATOM 594 N LEU A 40 1.295 5.876 -7.691 1.00 0.00 N ATOM 595 CA LEU A 40 1.153 6.817 -6.593 1.00 0.00 C ATOM 596 C LEU A 40 -0.314 6.873 -6.162 1.00 0.00 C ATOM 597 O LEU A 40 -0.679 6.331 -5.119 1.00 0.00 O ATOM 598 CB LEU A 40 1.734 8.179 -6.977 1.00 0.00 C ATOM 599 CG LEU A 40 2.514 8.909 -5.882 1.00 0.00 C ATOM 600 CD1 LEU A 40 3.760 9.586 -6.454 1.00 0.00 C ATOM 601 CD2 LEU A 40 1.616 9.898 -5.135 1.00 0.00 C ATOM 0 H LEU A 40 1.140 6.275 -8.617 1.00 0.00 H new ATOM 0 HA LEU A 40 1.727 6.484 -5.728 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.393 8.042 -7.835 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.916 8.822 -7.303 1.00 0.00 H new ATOM 0 HG LEU A 40 2.854 8.171 -5.156 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.296 10.097 -5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.409 8.834 -6.903 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.465 10.310 -7.214 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.195 10.403 -4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.225 10.635 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.787 9.360 -4.674 1.00 0.00 H new ATOM 613 N ASP A 41 -1.115 7.533 -6.985 1.00 0.00 N ATOM 614 CA ASP A 41 -2.534 7.667 -6.701 1.00 0.00 C ATOM 615 C ASP A 41 -3.152 6.276 -6.545 1.00 0.00 C ATOM 616 O ASP A 41 -3.716 5.957 -5.500 1.00 0.00 O ATOM 617 CB ASP A 41 -3.259 8.382 -7.843 1.00 0.00 C ATOM 618 CG ASP A 41 -3.237 9.910 -7.767 1.00 0.00 C ATOM 619 OD1 ASP A 41 -3.137 10.420 -6.631 1.00 0.00 O ATOM 620 OD2 ASP A 41 -3.319 10.533 -8.848 1.00 0.00 O ATOM 0 H ASP A 41 -0.809 7.981 -7.849 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.641 8.249 -5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.810 8.074 -8.787 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -4.297 8.049 -7.859 1.00 0.00 H new ATOM 625 N ALA A 42 -3.024 5.486 -7.601 1.00 0.00 N ATOM 626 CA ALA A 42 -3.563 4.136 -7.595 1.00 0.00 C ATOM 627 C ALA A 42 -3.308 3.496 -6.229 1.00 0.00 C ATOM 628 O ALA A 42 -4.190 2.847 -5.669 1.00 0.00 O ATOM 629 CB ALA A 42 -2.943 3.334 -8.740 1.00 0.00 C ATOM 0 H ALA A 42 -2.555 5.754 -8.466 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.641 4.152 -7.755 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.347 2.322 -8.736 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.178 3.814 -9.690 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.861 3.293 -8.612 1.00 0.00 H new ATOM 635 N CYS A 43 -2.097 3.701 -5.732 1.00 0.00 N ATOM 636 CA CYS A 43 -1.715 3.152 -4.442 1.00 0.00 C ATOM 637 C CYS A 43 -2.392 3.979 -3.348 1.00 0.00 C ATOM 638 O CYS A 43 -3.047 3.429 -2.464 1.00 0.00 O ATOM 639 CB CYS A 43 -0.195 3.115 -4.271 1.00 0.00 C ATOM 640 SG CYS A 43 0.275 1.758 -3.138 1.00 0.00 S ATOM 0 H CYS A 43 -1.368 4.240 -6.199 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.048 2.117 -4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.285 2.974 -5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.158 4.068 -3.876 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.668 0.863 -3.118 1.00 0.00 H new ATOM 646 N CYS A 44 -2.211 5.289 -3.442 1.00 0.00 N ATOM 647 CA CYS A 44 -2.797 6.197 -2.471 1.00 0.00 C ATOM 648 C CYS A 44 -4.229 5.738 -2.186 1.00 0.00 C ATOM 649 O CYS A 44 -4.577 5.454 -1.042 1.00 0.00 O ATOM 650 CB CYS A 44 -2.748 7.648 -2.954 1.00 0.00 C ATOM 651 SG CYS A 44 -3.661 8.726 -1.789 1.00 0.00 S ATOM 0 H CYS A 44 -1.667 5.743 -4.176 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.218 6.170 -1.548 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.712 7.979 -3.033 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.184 7.723 -3.950 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.181 8.574 -0.590 1.00 0.00 H new ATOM 657 N ALA A 45 -5.020 5.680 -3.248 1.00 0.00 N ATOM 658 CA ALA A 45 -6.406 5.261 -3.126 1.00 0.00 C ATOM 659 C ALA A 45 -6.468 3.941 -2.354 1.00 0.00 C ATOM 660 O ALA A 45 -6.942 3.904 -1.219 1.00 0.00 O ATOM 661 CB ALA A 45 -7.030 5.152 -4.518 1.00 0.00 C ATOM 0 H ALA A 45 -4.727 5.916 -4.196 1.00 0.00 H new ATOM 0 HA ALA A 45 -6.983 5.998 -2.567 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.070 4.838 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.986 6.122 -5.013 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.479 4.419 -5.107 1.00 0.00 H new ATOM 667 N VAL A 46 -5.984 2.891 -3.000 1.00 0.00 N ATOM 668 CA VAL A 46 -5.979 1.573 -2.389 1.00 0.00 C ATOM 669 C VAL A 46 -5.561 1.697 -0.922 1.00 0.00 C ATOM 670 O VAL A 46 -6.327 1.353 -0.023 1.00 0.00 O ATOM 671 CB VAL A 46 -5.080 0.628 -3.188 1.00 0.00 C ATOM 672 CG1 VAL A 46 -4.939 -0.723 -2.483 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.602 0.450 -4.615 1.00 0.00 C ATOM 0 H VAL A 46 -5.592 2.926 -3.941 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.979 1.141 -2.407 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.090 1.079 -3.247 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.295 -1.376 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.500 -0.575 -1.496 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.922 -1.183 -2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.945 -0.226 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.608 0.032 -4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.626 1.417 -5.117 1.00 0.00 H new ATOM 683 N LEU A 47 -4.348 2.191 -0.726 1.00 0.00 N ATOM 684 CA LEU A 47 -3.819 2.365 0.617 1.00 0.00 C ATOM 685 C LEU A 47 -4.926 2.892 1.532 1.00 0.00 C ATOM 686 O LEU A 47 -5.264 2.259 2.531 1.00 0.00 O ATOM 687 CB LEU A 47 -2.570 3.249 0.590 1.00 0.00 C ATOM 688 CG LEU A 47 -1.325 2.633 -0.051 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.320 3.715 -0.448 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.701 1.579 0.866 1.00 0.00 C ATOM 0 H LEU A 47 -3.716 2.476 -1.474 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.495 1.408 1.026 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.812 4.168 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.326 3.530 1.615 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.628 2.125 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.555 3.250 -0.901 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.781 4.395 -1.164 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.017 4.273 0.438 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.182 1.157 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.415 2.042 1.811 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.425 0.786 1.055 1.00 0.00 H new ATOM 702 N SER A 48 -5.460 4.045 1.158 1.00 0.00 N ATOM 703 CA SER A 48 -6.522 4.664 1.933 1.00 0.00 C ATOM 704 C SER A 48 -7.500 3.597 2.427 1.00 0.00 C ATOM 705 O SER A 48 -7.904 3.609 3.589 1.00 0.00 O ATOM 706 CB SER A 48 -7.261 5.721 1.109 1.00 0.00 C ATOM 707 OG SER A 48 -6.389 6.406 0.214 1.00 0.00 O ATOM 0 H SER A 48 -5.177 4.567 0.329 1.00 0.00 H new ATOM 0 HA SER A 48 -6.073 5.161 2.793 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.061 5.245 0.542 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.730 6.441 1.780 1.00 0.00 H new ATOM 0 HG SER A 48 -6.178 5.825 -0.546 1.00 0.00 H new ATOM 713 N GLN A 49 -7.853 2.698 1.520 1.00 0.00 N ATOM 714 CA GLN A 49 -8.776 1.625 1.849 1.00 0.00 C ATOM 715 C GLN A 49 -8.045 0.506 2.595 1.00 0.00 C ATOM 716 O GLN A 49 -8.409 0.164 3.719 1.00 0.00 O ATOM 717 CB GLN A 49 -9.463 1.088 0.592 1.00 0.00 C ATOM 718 CG GLN A 49 -10.471 2.100 0.043 1.00 0.00 C ATOM 719 CD GLN A 49 -11.758 2.095 0.870 1.00 0.00 C ATOM 720 OE1 GLN A 49 -11.950 2.894 1.772 1.00 0.00 O ATOM 721 NE2 GLN A 49 -12.627 1.153 0.513 1.00 0.00 N ATOM 0 H GLN A 49 -7.516 2.691 0.557 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.550 2.026 2.503 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.715 0.865 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.971 0.152 0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.032 3.098 0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.701 1.863 -0.996 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -12.403 0.516 -0.252 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.517 1.068 1.004 1.00 0.00 H new ATOM 730 N GLU A 50 -7.028 -0.033 1.939 1.00 0.00 N ATOM 731 CA GLU A 50 -6.243 -1.106 2.526 1.00 0.00 C ATOM 732 C GLU A 50 -6.011 -0.840 4.015 1.00 0.00 C ATOM 733 O GLU A 50 -6.259 -1.709 4.850 1.00 0.00 O ATOM 734 CB GLU A 50 -4.915 -1.281 1.787 1.00 0.00 C ATOM 735 CG GLU A 50 -5.007 -2.407 0.755 1.00 0.00 C ATOM 736 CD GLU A 50 -5.289 -3.750 1.431 1.00 0.00 C ATOM 737 OE1 GLU A 50 -4.308 -4.369 1.896 1.00 0.00 O ATOM 738 OE2 GLU A 50 -6.480 -4.127 1.469 1.00 0.00 O ATOM 0 H GLU A 50 -6.729 0.253 1.007 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.802 -2.036 2.426 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.645 -0.349 1.291 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.123 -1.502 2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.797 -2.184 0.038 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.075 -2.467 0.194 1.00 0.00 H new ATOM 745 N SER A 51 -5.538 0.364 4.302 1.00 0.00 N ATOM 746 CA SER A 51 -5.270 0.754 5.675 1.00 0.00 C ATOM 747 C SER A 51 -6.464 0.399 6.563 1.00 0.00 C ATOM 748 O SER A 51 -6.342 -0.413 7.478 1.00 0.00 O ATOM 749 CB SER A 51 -4.963 2.250 5.773 1.00 0.00 C ATOM 750 OG SER A 51 -4.461 2.609 7.057 1.00 0.00 O ATOM 0 H SER A 51 -5.334 1.082 3.607 1.00 0.00 H new ATOM 0 HA SER A 51 -4.393 0.207 6.020 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.234 2.521 5.010 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.868 2.820 5.565 1.00 0.00 H new ATOM 0 HG SER A 51 -4.276 3.571 7.079 1.00 0.00 H new ATOM 756 N THR A 52 -7.592 1.026 6.261 1.00 0.00 N ATOM 757 CA THR A 52 -8.808 0.786 7.021 1.00 0.00 C ATOM 758 C THR A 52 -9.052 -0.716 7.176 1.00 0.00 C ATOM 759 O THR A 52 -9.742 -1.145 8.100 1.00 0.00 O ATOM 760 CB THR A 52 -9.954 1.519 6.321 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.543 2.883 6.317 1.00 0.00 O ATOM 762 CG2 THR A 52 -11.241 1.520 7.150 1.00 0.00 C ATOM 0 H THR A 52 -7.690 1.699 5.501 1.00 0.00 H new ATOM 0 HA THR A 52 -8.725 1.176 8.035 1.00 0.00 H new ATOM 0 HB THR A 52 -10.145 1.054 5.354 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.123 3.096 5.457 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.022 2.053 6.608 1.00 0.00 H new ATOM 0 HG22 THR A 52 -11.559 0.493 7.329 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.059 2.015 8.104 1.00 0.00 H new ATOM 770 N ARG A 53 -8.471 -1.476 6.259 1.00 0.00 N ATOM 771 CA ARG A 53 -8.617 -2.921 6.282 1.00 0.00 C ATOM 772 C ARG A 53 -7.792 -3.520 7.423 1.00 0.00 C ATOM 773 O ARG A 53 -8.189 -4.516 8.025 1.00 0.00 O ATOM 774 CB ARG A 53 -8.168 -3.542 4.958 1.00 0.00 C ATOM 775 CG ARG A 53 -9.157 -4.612 4.490 1.00 0.00 C ATOM 776 CD ARG A 53 -9.216 -5.775 5.483 1.00 0.00 C ATOM 777 NE ARG A 53 -9.157 -7.063 4.757 1.00 0.00 N ATOM 778 CZ ARG A 53 -10.184 -7.589 4.075 1.00 0.00 C ATOM 779 NH1 ARG A 53 -11.355 -6.940 4.022 1.00 0.00 N ATOM 780 NH2 ARG A 53 -10.040 -8.763 3.447 1.00 0.00 N ATOM 0 H ARG A 53 -7.898 -1.118 5.495 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.673 -3.144 6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -8.082 -2.765 4.199 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -7.178 -3.983 5.076 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -10.148 -4.173 4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -8.861 -4.982 3.508 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.386 -5.706 6.186 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -10.134 -5.719 6.067 1.00 0.00 H new ATOM 0 HE ARG A 53 -8.280 -7.583 4.777 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.465 -6.046 4.501 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.137 -7.340 3.503 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -9.149 -9.257 3.488 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -10.822 -9.163 2.928 1.00 0.00 H new ATOM 794 N TYR A 54 -6.659 -2.885 7.687 1.00 0.00 N ATOM 795 CA TYR A 54 -5.775 -3.342 8.746 1.00 0.00 C ATOM 796 C TYR A 54 -6.088 -2.635 10.065 1.00 0.00 C ATOM 797 O TYR A 54 -5.846 -3.182 11.140 1.00 0.00 O ATOM 798 CB TYR A 54 -4.359 -2.968 8.303 1.00 0.00 C ATOM 799 CG TYR A 54 -3.781 -3.886 7.224 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.459 -4.064 6.035 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.583 -4.535 7.439 1.00 0.00 C ATOM 802 CE1 TYR A 54 -3.916 -4.928 5.019 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.039 -5.399 6.423 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.732 -5.552 5.263 1.00 0.00 C ATOM 805 OH TYR A 54 -2.219 -6.368 4.303 1.00 0.00 O ATOM 0 H TYR A 54 -6.333 -2.058 7.186 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.893 -4.413 8.909 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.365 -1.944 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.701 -2.986 9.172 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.397 -3.555 5.867 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -2.053 -4.395 8.369 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.437 -5.077 4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.102 -5.913 6.579 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.369 -6.745 4.614 1.00 0.00 H new