USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=10 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 -35:sc= -2.06 USER MOD Set 1.2: A 36 ASN :FLIP amide:sc= 0.548 F(o=-5.5,f=-1.5) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc=-0.00462 X(o=-0.0046,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.987 USER MOD Single : A 33 MET CE :methyl -111:sc= -3.68 (180deg=-7.88!) USER MOD Single : A 35 GLN : amide:sc= -0.402 K(o=-0.4,f=-2.9!) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 38 ASN : amide:sc= -0.238 X(o=-0.24,f=-0.24) USER MOD Single : A 39 ASN : amide:sc= -0.0889 K(o=-0.089,f=-1.5) USER MOD Single : A 43 CYS SG : rot 105:sc= -6.46! USER MOD Single : A 44 CYS SG : rot 66:sc= 0.215 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.089 X(o=-0.089,f=-0.2) USER MOD Single : A 51 SER OG : rot -53:sc= 0.223 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N GLN A 8 10.856 -3.258 -10.893 1.00 0.00 N ATOM 67 CA GLN A 8 11.450 -3.163 -9.570 1.00 0.00 C ATOM 68 C GLN A 8 10.673 -2.165 -8.710 1.00 0.00 C ATOM 69 O GLN A 8 10.045 -1.246 -9.233 1.00 0.00 O ATOM 70 CB GLN A 8 12.927 -2.775 -9.660 1.00 0.00 C ATOM 71 CG GLN A 8 13.724 -3.379 -8.502 1.00 0.00 C ATOM 72 CD GLN A 8 15.066 -2.664 -8.327 1.00 0.00 C ATOM 73 OE1 GLN A 8 16.108 -3.130 -8.757 1.00 0.00 O ATOM 74 NE2 GLN A 8 14.981 -1.508 -7.674 1.00 0.00 N ATOM 0 HA GLN A 8 11.393 -4.143 -9.096 1.00 0.00 H new ATOM 0 HB2 GLN A 8 13.340 -3.119 -10.609 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.023 -1.689 -9.645 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.146 -3.305 -7.581 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.895 -4.439 -8.687 1.00 0.00 H new ATOM 0 HE21 GLN A 8 14.076 -1.176 -7.341 1.00 0.00 H new ATOM 0 HE22 GLN A 8 15.821 -0.954 -7.507 1.00 0.00 H new ATOM 83 N ILE A 9 10.740 -2.379 -7.404 1.00 0.00 N ATOM 84 CA ILE A 9 10.051 -1.510 -6.466 1.00 0.00 C ATOM 85 C ILE A 9 10.393 -0.053 -6.782 1.00 0.00 C ATOM 86 O ILE A 9 11.531 0.261 -7.127 1.00 0.00 O ATOM 87 CB ILE A 9 10.367 -1.918 -5.026 1.00 0.00 C ATOM 88 CG1 ILE A 9 9.485 -3.086 -4.581 1.00 0.00 C ATOM 89 CG2 ILE A 9 10.253 -0.721 -4.079 1.00 0.00 C ATOM 90 CD1 ILE A 9 8.054 -2.619 -4.304 1.00 0.00 C ATOM 0 H ILE A 9 11.262 -3.143 -6.973 1.00 0.00 H new ATOM 0 HA ILE A 9 8.971 -1.614 -6.572 1.00 0.00 H new ATOM 0 HB ILE A 9 11.401 -2.262 -4.988 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.477 -3.855 -5.353 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.903 -3.540 -3.683 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.483 -1.039 -3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.957 0.053 -4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.238 -0.324 -4.115 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.448 -3.469 -3.989 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.063 -1.868 -3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.630 -2.187 -5.211 1.00 0.00 H new ATOM 102 N ASP A 10 9.387 0.800 -6.652 1.00 0.00 N ATOM 103 CA ASP A 10 9.567 2.216 -6.919 1.00 0.00 C ATOM 104 C ASP A 10 9.603 2.980 -5.594 1.00 0.00 C ATOM 105 O ASP A 10 8.565 3.198 -4.970 1.00 0.00 O ATOM 106 CB ASP A 10 8.411 2.771 -7.753 1.00 0.00 C ATOM 107 CG ASP A 10 8.590 4.215 -8.228 1.00 0.00 C ATOM 108 OD1 ASP A 10 8.884 5.065 -7.360 1.00 0.00 O ATOM 109 OD2 ASP A 10 8.428 4.435 -9.448 1.00 0.00 O ATOM 0 H ASP A 10 8.444 0.537 -6.365 1.00 0.00 H new ATOM 0 HA ASP A 10 10.500 2.339 -7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.273 2.132 -8.625 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.496 2.709 -7.164 1.00 0.00 H new ATOM 114 N PHE A 11 10.808 3.367 -5.203 1.00 0.00 N ATOM 115 CA PHE A 11 10.993 4.102 -3.963 1.00 0.00 C ATOM 116 C PHE A 11 10.377 5.499 -4.057 1.00 0.00 C ATOM 117 O PHE A 11 9.455 5.827 -3.313 1.00 0.00 O ATOM 118 CB PHE A 11 12.501 4.235 -3.743 1.00 0.00 C ATOM 119 CG PHE A 11 13.140 3.024 -3.060 1.00 0.00 C ATOM 120 CD1 PHE A 11 12.487 1.832 -3.041 1.00 0.00 C ATOM 121 CD2 PHE A 11 14.361 3.141 -2.472 1.00 0.00 C ATOM 122 CE1 PHE A 11 13.080 0.708 -2.407 1.00 0.00 C ATOM 123 CE2 PHE A 11 14.954 2.017 -1.839 1.00 0.00 C ATOM 124 CZ PHE A 11 14.301 0.824 -1.819 1.00 0.00 C ATOM 0 H PHE A 11 11.666 3.185 -5.723 1.00 0.00 H new ATOM 0 HA PHE A 11 10.507 3.575 -3.142 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.986 4.393 -4.706 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.693 5.122 -3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.518 1.740 -3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.879 4.088 -2.487 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.561 -0.239 -2.392 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.924 2.109 -1.373 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.752 -0.031 -1.337 1.00 0.00 H new ATOM 134 N GLN A 12 10.913 6.286 -4.979 1.00 0.00 N ATOM 135 CA GLN A 12 10.428 7.641 -5.180 1.00 0.00 C ATOM 136 C GLN A 12 8.907 7.690 -5.017 1.00 0.00 C ATOM 137 O GLN A 12 8.379 8.585 -4.359 1.00 0.00 O ATOM 138 CB GLN A 12 10.850 8.176 -6.550 1.00 0.00 C ATOM 139 CG GLN A 12 10.575 7.149 -7.649 1.00 0.00 C ATOM 140 CD GLN A 12 11.431 7.426 -8.886 1.00 0.00 C ATOM 141 OE1 GLN A 12 11.482 8.530 -9.403 1.00 0.00 O ATOM 142 NE2 GLN A 12 12.099 6.366 -9.331 1.00 0.00 N ATOM 0 H GLN A 12 11.678 6.011 -5.595 1.00 0.00 H new ATOM 0 HA GLN A 12 10.876 8.283 -4.422 1.00 0.00 H new ATOM 0 HB2 GLN A 12 10.310 9.098 -6.766 1.00 0.00 H new ATOM 0 HB3 GLN A 12 11.911 8.424 -6.536 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.784 6.147 -7.275 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.519 7.175 -7.920 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.012 5.470 -8.851 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.699 6.449 -10.152 1.00 0.00 H new ATOM 151 N VAL A 13 8.247 6.717 -5.627 1.00 0.00 N ATOM 152 CA VAL A 13 6.798 6.638 -5.558 1.00 0.00 C ATOM 153 C VAL A 13 6.382 6.198 -4.153 1.00 0.00 C ATOM 154 O VAL A 13 5.460 6.766 -3.568 1.00 0.00 O ATOM 155 CB VAL A 13 6.271 5.711 -6.655 1.00 0.00 C ATOM 156 CG1 VAL A 13 4.766 5.483 -6.505 1.00 0.00 C ATOM 157 CG2 VAL A 13 6.607 6.258 -8.044 1.00 0.00 C ATOM 0 H VAL A 13 8.689 5.976 -6.172 1.00 0.00 H new ATOM 0 HA VAL A 13 6.354 7.617 -5.737 1.00 0.00 H new ATOM 0 HB VAL A 13 6.768 4.747 -6.545 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.418 4.821 -7.297 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.562 5.028 -5.536 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.245 6.438 -6.575 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.221 5.580 -8.805 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.151 7.240 -8.168 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.688 6.344 -8.149 1.00 0.00 H new ATOM 167 N LEU A 14 7.082 5.191 -3.651 1.00 0.00 N ATOM 168 CA LEU A 14 6.797 4.669 -2.326 1.00 0.00 C ATOM 169 C LEU A 14 6.924 5.796 -1.300 1.00 0.00 C ATOM 170 O LEU A 14 5.981 6.079 -0.562 1.00 0.00 O ATOM 171 CB LEU A 14 7.684 3.459 -2.024 1.00 0.00 C ATOM 172 CG LEU A 14 8.148 3.312 -0.573 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.089 2.599 0.270 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.506 2.613 -0.500 1.00 0.00 C ATOM 0 H LEU A 14 7.846 4.723 -4.139 1.00 0.00 H new ATOM 0 HA LEU A 14 5.771 4.304 -2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.141 2.556 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.566 3.511 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 14 8.277 4.309 -0.152 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.443 2.507 1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.164 3.175 0.255 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.905 1.606 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.812 2.521 0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.429 1.621 -0.944 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.246 3.198 -1.046 1.00 0.00 H new ATOM 186 N HIS A 15 8.099 6.410 -1.285 1.00 0.00 N ATOM 187 CA HIS A 15 8.362 7.500 -0.362 1.00 0.00 C ATOM 188 C HIS A 15 7.137 8.413 -0.283 1.00 0.00 C ATOM 189 O HIS A 15 6.506 8.523 0.768 1.00 0.00 O ATOM 190 CB HIS A 15 9.636 8.250 -0.756 1.00 0.00 C ATOM 191 CG HIS A 15 10.008 9.368 0.190 1.00 0.00 C ATOM 192 ND1 HIS A 15 10.638 10.526 -0.230 1.00 0.00 N ATOM 193 CD2 HIS A 15 9.831 9.491 1.537 1.00 0.00 C ATOM 194 CE1 HIS A 15 10.828 11.304 0.826 1.00 0.00 C ATOM 195 NE2 HIS A 15 10.328 10.661 1.919 1.00 0.00 N ATOM 0 H HIS A 15 8.879 6.173 -1.898 1.00 0.00 H new ATOM 0 HA HIS A 15 8.539 7.101 0.637 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.462 7.541 -0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.508 8.662 -1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.366 8.761 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.297 12.277 0.821 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.335 11.020 2.874 1.00 0.00 H new ATOM 203 N ASP A 16 6.836 9.045 -1.408 1.00 0.00 N ATOM 204 CA ASP A 16 5.697 9.945 -1.480 1.00 0.00 C ATOM 205 C ASP A 16 4.527 9.342 -0.700 1.00 0.00 C ATOM 206 O ASP A 16 3.867 10.037 0.071 1.00 0.00 O ATOM 207 CB ASP A 16 5.246 10.148 -2.928 1.00 0.00 C ATOM 208 CG ASP A 16 4.417 11.410 -3.176 1.00 0.00 C ATOM 209 OD1 ASP A 16 3.508 11.661 -2.356 1.00 0.00 O ATOM 210 OD2 ASP A 16 4.712 12.094 -4.179 1.00 0.00 O ATOM 0 H ASP A 16 7.361 8.952 -2.277 1.00 0.00 H new ATOM 0 HA ASP A 16 5.997 10.904 -1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.129 10.180 -3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.661 9.281 -3.236 1.00 0.00 H new ATOM 215 N LEU A 17 4.305 8.056 -0.928 1.00 0.00 N ATOM 216 CA LEU A 17 3.225 7.352 -0.257 1.00 0.00 C ATOM 217 C LEU A 17 3.543 7.245 1.236 1.00 0.00 C ATOM 218 O LEU A 17 2.729 7.624 2.077 1.00 0.00 O ATOM 219 CB LEU A 17 2.966 6.003 -0.929 1.00 0.00 C ATOM 220 CG LEU A 17 2.572 6.054 -2.406 1.00 0.00 C ATOM 221 CD1 LEU A 17 2.805 4.702 -3.083 1.00 0.00 C ATOM 222 CD2 LEU A 17 1.130 6.537 -2.573 1.00 0.00 C ATOM 0 H LEU A 17 4.855 7.483 -1.568 1.00 0.00 H new ATOM 0 HA LEU A 17 2.293 7.910 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.865 5.394 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.175 5.492 -0.380 1.00 0.00 H new ATOM 0 HG LEU A 17 3.214 6.779 -2.905 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.517 4.766 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.860 4.437 -3.012 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.205 3.939 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.876 6.564 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.456 5.855 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.030 7.537 -2.150 1.00 0.00 H new ATOM 234 N ARG A 18 4.729 6.727 1.520 1.00 0.00 N ATOM 235 CA ARG A 18 5.164 6.565 2.897 1.00 0.00 C ATOM 236 C ARG A 18 4.723 7.765 3.738 1.00 0.00 C ATOM 237 O ARG A 18 4.194 7.598 4.835 1.00 0.00 O ATOM 238 CB ARG A 18 6.686 6.424 2.981 1.00 0.00 C ATOM 239 CG ARG A 18 7.157 5.145 2.285 1.00 0.00 C ATOM 240 CD ARG A 18 7.721 4.147 3.298 1.00 0.00 C ATOM 241 NE ARG A 18 8.976 3.557 2.781 1.00 0.00 N ATOM 242 CZ ARG A 18 10.132 4.226 2.671 1.00 0.00 C ATOM 243 NH1 ARG A 18 10.198 5.513 3.041 1.00 0.00 N ATOM 244 NH2 ARG A 18 11.220 3.610 2.191 1.00 0.00 N ATOM 0 H ARG A 18 5.402 6.414 0.820 1.00 0.00 H new ATOM 0 HA ARG A 18 4.704 5.656 3.285 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.161 7.290 2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.996 6.409 4.026 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.325 4.692 1.747 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.920 5.389 1.545 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.909 4.647 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.992 3.360 3.491 1.00 0.00 H new ATOM 0 HE ARG A 18 8.960 2.580 2.490 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.369 5.982 3.406 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.077 6.023 2.958 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.169 2.631 1.909 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.100 4.120 2.108 1.00 0.00 H new ATOM 258 N GLN A 19 4.959 8.949 3.191 1.00 0.00 N ATOM 259 CA GLN A 19 4.592 10.176 3.877 1.00 0.00 C ATOM 260 C GLN A 19 3.095 10.181 4.193 1.00 0.00 C ATOM 261 O GLN A 19 2.694 10.500 5.311 1.00 0.00 O ATOM 262 CB GLN A 19 4.982 11.403 3.051 1.00 0.00 C ATOM 263 CG GLN A 19 6.503 11.563 2.990 1.00 0.00 C ATOM 264 CD GLN A 19 6.889 12.927 2.414 1.00 0.00 C ATOM 265 OE1 GLN A 19 6.145 13.550 1.674 1.00 0.00 O ATOM 266 NE2 GLN A 19 8.090 13.354 2.793 1.00 0.00 N ATOM 0 H GLN A 19 5.400 9.084 2.281 1.00 0.00 H new ATOM 0 HA GLN A 19 5.142 10.222 4.817 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.582 11.308 2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.536 12.297 3.488 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.924 11.454 3.990 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.931 10.771 2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.662 12.782 3.415 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.439 14.253 2.462 1.00 0.00 H new ATOM 275 N LYS A 20 2.310 9.825 3.187 1.00 0.00 N ATOM 276 CA LYS A 20 0.865 9.784 3.344 1.00 0.00 C ATOM 277 C LYS A 20 0.487 8.603 4.238 1.00 0.00 C ATOM 278 O LYS A 20 -0.430 8.704 5.052 1.00 0.00 O ATOM 279 CB LYS A 20 0.179 9.766 1.977 1.00 0.00 C ATOM 280 CG LYS A 20 0.236 11.144 1.315 1.00 0.00 C ATOM 281 CD LYS A 20 -0.114 11.054 -0.171 1.00 0.00 C ATOM 282 CE LYS A 20 -0.291 12.447 -0.779 1.00 0.00 C ATOM 283 NZ LYS A 20 -1.721 12.829 -0.793 1.00 0.00 N ATOM 0 H LYS A 20 2.646 9.562 2.261 1.00 0.00 H new ATOM 0 HA LYS A 20 0.509 10.686 3.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.661 9.030 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.860 9.457 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.457 11.820 1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.234 11.567 1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.674 10.519 -0.702 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.031 10.479 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.281 13.176 -0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.105 12.460 -1.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.823 13.777 -1.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.258 12.142 -1.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.088 12.836 0.180 1.00 0.00 H new ATOM 297 N PHE A 21 1.212 7.509 4.058 1.00 0.00 N ATOM 298 CA PHE A 21 0.964 6.309 4.839 1.00 0.00 C ATOM 299 C PHE A 21 2.244 5.824 5.521 1.00 0.00 C ATOM 300 O PHE A 21 2.810 4.802 5.134 1.00 0.00 O ATOM 301 CB PHE A 21 0.481 5.233 3.864 1.00 0.00 C ATOM 302 CG PHE A 21 -0.685 5.675 2.977 1.00 0.00 C ATOM 303 CD1 PHE A 21 -0.443 6.356 1.826 1.00 0.00 C ATOM 304 CD2 PHE A 21 -1.963 5.386 3.341 1.00 0.00 C ATOM 305 CE1 PHE A 21 -1.525 6.766 1.002 1.00 0.00 C ATOM 306 CE2 PHE A 21 -3.045 5.796 2.518 1.00 0.00 C ATOM 307 CZ PHE A 21 -2.803 6.478 1.366 1.00 0.00 C ATOM 0 H PHE A 21 1.972 7.428 3.382 1.00 0.00 H new ATOM 0 HA PHE A 21 0.227 6.516 5.615 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.314 4.933 3.228 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.179 4.352 4.431 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.572 6.585 1.538 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.155 4.845 4.256 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.333 7.306 0.087 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.060 5.566 2.807 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.626 6.791 0.741 1.00 0.00 H new ATOM 317 N PRO A 22 2.676 6.599 6.552 1.00 0.00 N ATOM 318 CA PRO A 22 3.879 6.260 7.292 1.00 0.00 C ATOM 319 C PRO A 22 3.627 5.083 8.237 1.00 0.00 C ATOM 320 O PRO A 22 4.498 4.234 8.423 1.00 0.00 O ATOM 321 CB PRO A 22 4.266 7.536 8.022 1.00 0.00 C ATOM 322 CG PRO A 22 3.017 8.403 8.035 1.00 0.00 C ATOM 323 CD PRO A 22 2.031 7.816 7.038 1.00 0.00 C ATOM 0 HA PRO A 22 4.691 5.926 6.645 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.602 7.319 9.036 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.088 8.042 7.515 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.581 8.429 9.033 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.263 9.431 7.768 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.074 7.595 7.511 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.831 8.511 6.223 1.00 0.00 H new ATOM 331 N GLU A 23 2.433 5.071 8.810 1.00 0.00 N ATOM 332 CA GLU A 23 2.056 4.013 9.732 1.00 0.00 C ATOM 333 C GLU A 23 1.910 2.685 8.985 1.00 0.00 C ATOM 334 O GLU A 23 2.469 1.671 9.398 1.00 0.00 O ATOM 335 CB GLU A 23 0.767 4.367 10.476 1.00 0.00 C ATOM 336 CG GLU A 23 -0.408 4.499 9.506 1.00 0.00 C ATOM 337 CD GLU A 23 -1.589 5.213 10.168 1.00 0.00 C ATOM 338 OE1 GLU A 23 -2.396 4.503 10.806 1.00 0.00 O ATOM 339 OE2 GLU A 23 -1.657 6.453 10.022 1.00 0.00 O ATOM 0 H GLU A 23 1.714 5.777 8.654 1.00 0.00 H new ATOM 0 HA GLU A 23 2.847 3.906 10.474 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.547 3.598 11.216 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.902 5.302 11.019 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.093 5.053 8.621 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.719 3.510 9.169 1.00 0.00 H new ATOM 346 N VAL A 24 1.154 2.735 7.897 1.00 0.00 N ATOM 347 CA VAL A 24 0.927 1.549 7.089 1.00 0.00 C ATOM 348 C VAL A 24 2.250 0.804 6.902 1.00 0.00 C ATOM 349 O VAL A 24 3.302 1.426 6.760 1.00 0.00 O ATOM 350 CB VAL A 24 0.267 1.937 5.764 1.00 0.00 C ATOM 351 CG1 VAL A 24 0.178 0.735 4.823 1.00 0.00 C ATOM 352 CG2 VAL A 24 -1.114 2.552 6.000 1.00 0.00 C ATOM 0 H VAL A 24 0.691 3.578 7.557 1.00 0.00 H new ATOM 0 HA VAL A 24 0.239 0.869 7.593 1.00 0.00 H new ATOM 0 HB VAL A 24 0.893 2.691 5.286 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.295 1.038 3.889 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.180 0.359 4.617 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.415 -0.051 5.291 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.562 2.819 5.043 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -1.752 1.830 6.510 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.014 3.446 6.616 1.00 0.00 H new ATOM 362 N PRO A 25 2.152 -0.552 6.906 1.00 0.00 N ATOM 363 CA PRO A 25 3.328 -1.389 6.739 1.00 0.00 C ATOM 364 C PRO A 25 3.795 -1.393 5.281 1.00 0.00 C ATOM 365 O PRO A 25 3.151 -1.993 4.422 1.00 0.00 O ATOM 366 CB PRO A 25 2.907 -2.763 7.231 1.00 0.00 C ATOM 367 CG PRO A 25 1.387 -2.762 7.221 1.00 0.00 C ATOM 368 CD PRO A 25 0.923 -1.323 7.071 1.00 0.00 C ATOM 0 HA PRO A 25 4.187 -1.025 7.303 1.00 0.00 H new ATOM 0 HB2 PRO A 25 3.301 -3.547 6.584 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.291 -2.953 8.233 1.00 0.00 H new ATOM 0 HG2 PRO A 25 1.010 -3.372 6.400 1.00 0.00 H new ATOM 0 HG3 PRO A 25 0.999 -3.194 8.143 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.264 -1.207 6.210 1.00 0.00 H new ATOM 0 HD3 PRO A 25 0.364 -0.994 7.947 1.00 0.00 H new ATOM 376 N GLU A 26 4.910 -0.716 5.048 1.00 0.00 N ATOM 377 CA GLU A 26 5.470 -0.635 3.710 1.00 0.00 C ATOM 378 C GLU A 26 5.318 -1.975 2.988 1.00 0.00 C ATOM 379 O GLU A 26 4.777 -2.033 1.885 1.00 0.00 O ATOM 380 CB GLU A 26 6.935 -0.199 3.755 1.00 0.00 C ATOM 381 CG GLU A 26 7.504 -0.042 2.343 1.00 0.00 C ATOM 382 CD GLU A 26 8.530 -1.137 2.041 1.00 0.00 C ATOM 383 OE1 GLU A 26 9.718 -0.902 2.349 1.00 0.00 O ATOM 384 OE2 GLU A 26 8.102 -2.184 1.509 1.00 0.00 O ATOM 0 H GLU A 26 5.440 -0.219 5.763 1.00 0.00 H new ATOM 0 HA GLU A 26 4.917 0.120 3.151 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.021 0.745 4.293 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.520 -0.934 4.307 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.695 -0.086 1.614 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.972 0.937 2.242 1.00 0.00 H new ATOM 391 N VAL A 27 5.806 -3.020 3.641 1.00 0.00 N ATOM 392 CA VAL A 27 5.732 -4.357 3.075 1.00 0.00 C ATOM 393 C VAL A 27 4.377 -4.541 2.389 1.00 0.00 C ATOM 394 O VAL A 27 4.307 -5.054 1.273 1.00 0.00 O ATOM 395 CB VAL A 27 5.998 -5.400 4.162 1.00 0.00 C ATOM 396 CG1 VAL A 27 5.451 -4.936 5.513 1.00 0.00 C ATOM 397 CG2 VAL A 27 5.414 -6.760 3.771 1.00 0.00 C ATOM 0 H VAL A 27 6.254 -2.968 4.556 1.00 0.00 H new ATOM 0 HA VAL A 27 6.502 -4.494 2.316 1.00 0.00 H new ATOM 0 HB VAL A 27 7.078 -5.514 4.260 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.653 -5.696 6.268 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.934 -4.002 5.800 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.375 -4.779 5.435 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.617 -7.484 4.561 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.337 -6.667 3.632 1.00 0.00 H new ATOM 0 HG23 VAL A 27 5.872 -7.099 2.842 1.00 0.00 H new ATOM 407 N VAL A 28 3.334 -4.112 3.084 1.00 0.00 N ATOM 408 CA VAL A 28 1.985 -4.223 2.555 1.00 0.00 C ATOM 409 C VAL A 28 1.829 -3.275 1.364 1.00 0.00 C ATOM 410 O VAL A 28 1.297 -3.662 0.325 1.00 0.00 O ATOM 411 CB VAL A 28 0.965 -3.961 3.665 1.00 0.00 C ATOM 412 CG1 VAL A 28 -0.442 -3.792 3.088 1.00 0.00 C ATOM 413 CG2 VAL A 28 0.997 -5.075 4.714 1.00 0.00 C ATOM 0 H VAL A 28 3.396 -3.687 4.009 1.00 0.00 H new ATOM 0 HA VAL A 28 1.799 -5.234 2.192 1.00 0.00 H new ATOM 0 HB VAL A 28 1.239 -3.029 4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.148 -3.607 3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -0.453 -2.949 2.397 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.729 -4.700 2.557 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.263 -4.864 5.491 1.00 0.00 H new ATOM 0 HG22 VAL A 28 0.760 -6.028 4.240 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.991 -5.128 5.159 1.00 0.00 H new ATOM 423 N VAL A 29 2.302 -2.052 1.556 1.00 0.00 N ATOM 424 CA VAL A 29 2.222 -1.047 0.510 1.00 0.00 C ATOM 425 C VAL A 29 2.839 -1.603 -0.775 1.00 0.00 C ATOM 426 O VAL A 29 2.186 -1.636 -1.817 1.00 0.00 O ATOM 427 CB VAL A 29 2.885 0.250 0.980 1.00 0.00 C ATOM 428 CG1 VAL A 29 2.945 1.276 -0.154 1.00 0.00 C ATOM 429 CG2 VAL A 29 2.164 0.824 2.201 1.00 0.00 C ATOM 0 H VAL A 29 2.742 -1.735 2.420 1.00 0.00 H new ATOM 0 HA VAL A 29 1.182 -0.805 0.292 1.00 0.00 H new ATOM 0 HB VAL A 29 3.908 0.016 1.275 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.420 2.189 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.523 0.868 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.934 1.503 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.656 1.745 2.514 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.126 1.036 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.196 0.101 3.016 1.00 0.00 H new ATOM 439 N SER A 30 4.089 -2.025 -0.658 1.00 0.00 N ATOM 440 CA SER A 30 4.801 -2.578 -1.798 1.00 0.00 C ATOM 441 C SER A 30 3.860 -3.451 -2.630 1.00 0.00 C ATOM 442 O SER A 30 3.622 -3.171 -3.803 1.00 0.00 O ATOM 443 CB SER A 30 6.018 -3.389 -1.346 1.00 0.00 C ATOM 444 OG SER A 30 6.357 -4.408 -2.283 1.00 0.00 O ATOM 0 H SER A 30 4.627 -1.995 0.208 1.00 0.00 H new ATOM 0 HA SER A 30 5.157 -1.751 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.869 -2.722 -1.212 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.812 -3.842 -0.376 1.00 0.00 H new ATOM 0 HG SER A 30 7.139 -4.902 -1.960 1.00 0.00 H new ATOM 450 N ARG A 31 3.350 -4.493 -1.989 1.00 0.00 N ATOM 451 CA ARG A 31 2.440 -5.409 -2.655 1.00 0.00 C ATOM 452 C ARG A 31 1.468 -4.636 -3.549 1.00 0.00 C ATOM 453 O ARG A 31 1.217 -5.032 -4.686 1.00 0.00 O ATOM 454 CB ARG A 31 1.643 -6.230 -1.639 1.00 0.00 C ATOM 455 CG ARG A 31 1.406 -7.653 -2.149 1.00 0.00 C ATOM 456 CD ARG A 31 0.218 -8.300 -1.435 1.00 0.00 C ATOM 457 NE ARG A 31 -0.064 -9.628 -2.024 1.00 0.00 N ATOM 458 CZ ARG A 31 -1.171 -10.342 -1.774 1.00 0.00 C ATOM 459 NH1 ARG A 31 -2.105 -9.859 -0.944 1.00 0.00 N ATOM 460 NH2 ARG A 31 -1.342 -11.538 -2.353 1.00 0.00 N ATOM 0 H ARG A 31 3.550 -4.723 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 31 3.039 -6.086 -3.264 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.181 -6.264 -0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.686 -5.745 -1.445 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.222 -7.632 -3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.301 -8.254 -1.990 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.434 -8.403 -0.372 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.661 -7.661 -1.521 1.00 0.00 H new ATOM 0 HE ARG A 31 0.627 -10.025 -2.660 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.974 -8.949 -0.503 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.947 -10.401 -0.753 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.630 -11.906 -2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.184 -12.081 -2.163 1.00 0.00 H new ATOM 474 N CYS A 32 0.949 -3.546 -3.002 1.00 0.00 N ATOM 475 CA CYS A 32 0.011 -2.714 -3.736 1.00 0.00 C ATOM 476 C CYS A 32 0.721 -2.170 -4.977 1.00 0.00 C ATOM 477 O CYS A 32 0.235 -2.332 -6.095 1.00 0.00 O ATOM 478 CB CYS A 32 -0.552 -1.591 -2.862 1.00 0.00 C ATOM 479 SG CYS A 32 -2.195 -1.079 -3.485 1.00 0.00 S ATOM 0 H CYS A 32 1.161 -3.220 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.847 -3.312 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.635 -1.929 -1.829 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.129 -0.740 -2.865 1.00 0.00 H new ATOM 0 HG CYS A 32 -2.215 -1.170 -4.782 1.00 0.00 H new ATOM 485 N MET A 33 1.860 -1.536 -4.738 1.00 0.00 N ATOM 486 CA MET A 33 2.642 -0.967 -5.823 1.00 0.00 C ATOM 487 C MET A 33 2.900 -2.006 -6.916 1.00 0.00 C ATOM 488 O MET A 33 2.558 -1.788 -8.077 1.00 0.00 O ATOM 489 CB MET A 33 3.977 -0.457 -5.277 1.00 0.00 C ATOM 490 CG MET A 33 3.763 0.700 -4.299 1.00 0.00 C ATOM 491 SD MET A 33 5.338 1.377 -3.801 1.00 0.00 S ATOM 492 CE MET A 33 5.959 1.915 -5.386 1.00 0.00 C ATOM 0 H MET A 33 2.260 -1.404 -3.809 1.00 0.00 H new ATOM 0 HA MET A 33 2.079 -0.142 -6.258 1.00 0.00 H new ATOM 0 HB2 MET A 33 4.503 -1.269 -4.775 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.610 -0.129 -6.102 1.00 0.00 H new ATOM 0 HG2 MET A 33 3.156 1.475 -4.767 1.00 0.00 H new ATOM 0 HG3 MET A 33 3.215 0.351 -3.424 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.803 1.289 -5.678 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.170 1.832 -6.133 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.284 2.953 -5.316 1.00 0.00 H new ATOM 502 N LEU A 34 3.500 -3.113 -6.505 1.00 0.00 N ATOM 503 CA LEU A 34 3.808 -4.187 -7.436 1.00 0.00 C ATOM 504 C LEU A 34 2.534 -4.593 -8.178 1.00 0.00 C ATOM 505 O LEU A 34 2.599 -5.107 -9.294 1.00 0.00 O ATOM 506 CB LEU A 34 4.493 -5.346 -6.708 1.00 0.00 C ATOM 507 CG LEU A 34 6.018 -5.273 -6.618 1.00 0.00 C ATOM 508 CD1 LEU A 34 6.584 -6.506 -5.909 1.00 0.00 C ATOM 509 CD2 LEU A 34 6.641 -5.071 -8.001 1.00 0.00 C ATOM 0 H LEU A 34 3.781 -3.290 -5.541 1.00 0.00 H new ATOM 0 HA LEU A 34 4.520 -3.848 -8.188 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.091 -5.402 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.222 -6.275 -7.210 1.00 0.00 H new ATOM 0 HG LEU A 34 6.283 -4.404 -6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 34 7.670 -6.430 -5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.176 -6.564 -4.900 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.309 -7.403 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.726 -5.023 -7.908 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.369 -5.905 -8.648 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.272 -4.141 -8.434 1.00 0.00 H new ATOM 521 N GLN A 35 1.405 -4.348 -7.529 1.00 0.00 N ATOM 522 CA GLN A 35 0.118 -4.682 -8.114 1.00 0.00 C ATOM 523 C GLN A 35 -0.366 -3.546 -9.018 1.00 0.00 C ATOM 524 O GLN A 35 -0.977 -3.791 -10.057 1.00 0.00 O ATOM 525 CB GLN A 35 -0.913 -4.996 -7.029 1.00 0.00 C ATOM 526 CG GLN A 35 -0.577 -6.308 -6.317 1.00 0.00 C ATOM 527 CD GLN A 35 -1.568 -7.410 -6.701 1.00 0.00 C ATOM 528 OE1 GLN A 35 -2.622 -7.164 -7.262 1.00 0.00 O ATOM 529 NE2 GLN A 35 -1.170 -8.635 -6.368 1.00 0.00 N ATOM 0 H GLN A 35 1.355 -3.922 -6.604 1.00 0.00 H new ATOM 0 HA GLN A 35 0.240 -5.578 -8.723 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.943 -4.182 -6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.906 -5.063 -7.474 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.435 -6.618 -6.576 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.597 -6.156 -5.238 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.274 -8.770 -5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.761 -9.439 -6.582 1.00 0.00 H new ATOM 538 N ASN A 36 -0.074 -2.327 -8.588 1.00 0.00 N ATOM 539 CA ASN A 36 -0.472 -1.152 -9.345 1.00 0.00 C ATOM 540 C ASN A 36 0.698 -0.692 -10.216 1.00 0.00 C ATOM 541 O ASN A 36 0.802 0.487 -10.551 1.00 0.00 O ATOM 542 CB ASN A 36 -0.850 0.001 -8.413 1.00 0.00 C ATOM 543 CG ASN A 36 -2.193 -0.263 -7.730 1.00 0.00 C ATOM 544 OD1 ASN A 36 -2.089 -0.621 -6.453 1.00 0.00 O flip ATOM 545 ND2 ASN A 36 -3.253 -0.150 -8.323 1.00 0.00 N flip ATOM 0 H ASN A 36 0.433 -2.128 -7.726 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.334 -1.420 -9.956 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.074 0.133 -7.659 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.903 0.930 -8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.261 0.129 -9.304 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -4.131 -0.334 -7.838 1.00 0.00 H new ATOM 552 N ASN A 37 1.550 -1.647 -10.560 1.00 0.00 N ATOM 553 CA ASN A 37 2.709 -1.354 -11.386 1.00 0.00 C ATOM 554 C ASN A 37 3.390 -0.085 -10.870 1.00 0.00 C ATOM 555 O ASN A 37 3.687 0.823 -11.646 1.00 0.00 O ATOM 556 CB ASN A 37 2.302 -1.115 -12.841 1.00 0.00 C ATOM 557 CG ASN A 37 2.071 -2.440 -13.570 1.00 0.00 C ATOM 558 OD1 ASN A 37 1.915 -3.490 -12.970 1.00 0.00 O ATOM 559 ND2 ASN A 37 2.058 -2.332 -14.896 1.00 0.00 N ATOM 0 H ASN A 37 1.461 -2.624 -10.282 1.00 0.00 H new ATOM 0 HA ASN A 37 3.383 -2.209 -11.336 1.00 0.00 H new ATOM 0 HB2 ASN A 37 1.393 -0.514 -12.874 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.079 -0.546 -13.351 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.911 -3.160 -15.474 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.195 -1.422 -15.335 1.00 0.00 H new ATOM 566 N ASN A 38 3.618 -0.061 -9.565 1.00 0.00 N ATOM 567 CA ASN A 38 4.258 1.082 -8.938 1.00 0.00 C ATOM 568 C ASN A 38 3.530 2.361 -9.355 1.00 0.00 C ATOM 569 O ASN A 38 3.886 2.985 -10.354 1.00 0.00 O ATOM 570 CB ASN A 38 5.718 1.205 -9.376 1.00 0.00 C ATOM 571 CG ASN A 38 6.316 -0.170 -9.685 1.00 0.00 C ATOM 572 OD1 ASN A 38 6.705 -0.470 -10.801 1.00 0.00 O ATOM 573 ND2 ASN A 38 6.367 -0.985 -8.635 1.00 0.00 N ATOM 0 H ASN A 38 3.371 -0.815 -8.925 1.00 0.00 H new ATOM 0 HA ASN A 38 4.216 0.941 -7.858 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.784 1.841 -10.259 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.298 1.689 -8.590 1.00 0.00 H new ATOM 0 HD21 ASN A 38 6.749 -1.925 -8.737 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.024 -0.670 -7.728 1.00 0.00 H new ATOM 580 N ASN A 39 2.524 2.715 -8.569 1.00 0.00 N ATOM 581 CA ASN A 39 1.742 3.909 -8.844 1.00 0.00 C ATOM 582 C ASN A 39 1.605 4.730 -7.560 1.00 0.00 C ATOM 583 O ASN A 39 1.777 4.205 -6.461 1.00 0.00 O ATOM 584 CB ASN A 39 0.336 3.548 -9.327 1.00 0.00 C ATOM 585 CG ASN A 39 -0.004 4.285 -10.623 1.00 0.00 C ATOM 586 OD1 ASN A 39 0.380 5.423 -10.840 1.00 0.00 O ATOM 587 ND2 ASN A 39 -0.744 3.576 -11.471 1.00 0.00 N ATOM 0 H ASN A 39 2.232 2.196 -7.741 1.00 0.00 H new ATOM 0 HA ASN A 39 2.255 4.477 -9.621 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.268 2.472 -9.488 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -0.393 3.802 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.024 3.980 -12.365 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.032 2.628 -11.227 1.00 0.00 H new ATOM 594 N LEU A 40 1.296 6.006 -7.742 1.00 0.00 N ATOM 595 CA LEU A 40 1.134 6.905 -6.612 1.00 0.00 C ATOM 596 C LEU A 40 -0.340 6.939 -6.201 1.00 0.00 C ATOM 597 O LEU A 40 -0.719 6.354 -5.188 1.00 0.00 O ATOM 598 CB LEU A 40 1.714 8.283 -6.937 1.00 0.00 C ATOM 599 CG LEU A 40 1.947 9.211 -5.742 1.00 0.00 C ATOM 600 CD1 LEU A 40 2.936 10.322 -6.096 1.00 0.00 C ATOM 601 CD2 LEU A 40 0.623 9.768 -5.215 1.00 0.00 C ATOM 0 H LEU A 40 1.154 6.438 -8.655 1.00 0.00 H new ATOM 0 HA LEU A 40 1.697 6.542 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.663 8.143 -7.454 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.042 8.783 -7.635 1.00 0.00 H new ATOM 0 HG LEU A 40 2.394 8.627 -4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.084 10.967 -5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.889 9.881 -6.387 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.541 10.911 -6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.816 10.424 -4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.126 10.332 -6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.018 8.945 -4.899 1.00 0.00 H new ATOM 613 N ASP A 41 -1.130 7.630 -7.009 1.00 0.00 N ATOM 614 CA ASP A 41 -2.554 7.748 -6.742 1.00 0.00 C ATOM 615 C ASP A 41 -3.146 6.354 -6.530 1.00 0.00 C ATOM 616 O ASP A 41 -3.701 6.065 -5.470 1.00 0.00 O ATOM 617 CB ASP A 41 -3.283 8.398 -7.919 1.00 0.00 C ATOM 618 CG ASP A 41 -4.110 9.635 -7.565 1.00 0.00 C ATOM 619 OD1 ASP A 41 -3.492 10.617 -7.100 1.00 0.00 O ATOM 620 OD2 ASP A 41 -5.342 9.571 -7.768 1.00 0.00 O ATOM 0 H ASP A 41 -0.812 8.114 -7.849 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.680 8.367 -5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.547 8.675 -8.674 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.941 7.657 -8.373 1.00 0.00 H new ATOM 625 N ALA A 42 -3.008 5.525 -7.554 1.00 0.00 N ATOM 626 CA ALA A 42 -3.523 4.167 -7.493 1.00 0.00 C ATOM 627 C ALA A 42 -3.251 3.586 -6.104 1.00 0.00 C ATOM 628 O ALA A 42 -4.183 3.242 -5.378 1.00 0.00 O ATOM 629 CB ALA A 42 -2.892 3.332 -8.609 1.00 0.00 C ATOM 0 H ALA A 42 -2.547 5.767 -8.431 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.602 4.157 -7.649 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.278 2.314 -8.564 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.139 3.771 -9.576 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.809 3.316 -8.484 1.00 0.00 H new ATOM 635 N CYS A 43 -1.971 3.493 -5.776 1.00 0.00 N ATOM 636 CA CYS A 43 -1.565 2.959 -4.487 1.00 0.00 C ATOM 637 C CYS A 43 -2.379 3.661 -3.399 1.00 0.00 C ATOM 638 O CYS A 43 -3.116 3.015 -2.656 1.00 0.00 O ATOM 639 CB CYS A 43 -0.059 3.110 -4.261 1.00 0.00 C ATOM 640 SG CYS A 43 0.512 1.894 -3.019 1.00 0.00 S ATOM 0 H CYS A 43 -1.201 3.779 -6.381 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.765 1.888 -4.455 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.475 2.961 -5.200 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.167 4.121 -3.923 1.00 0.00 H new ATOM 0 HG CYS A 43 1.150 0.931 -3.616 1.00 0.00 H new ATOM 646 N CYS A 44 -2.218 4.975 -3.338 1.00 0.00 N ATOM 647 CA CYS A 44 -2.929 5.772 -2.353 1.00 0.00 C ATOM 648 C CYS A 44 -4.374 5.274 -2.284 1.00 0.00 C ATOM 649 O CYS A 44 -4.856 4.902 -1.216 1.00 0.00 O ATOM 650 CB CYS A 44 -2.854 7.266 -2.673 1.00 0.00 C ATOM 651 SG CYS A 44 -3.803 8.220 -1.433 1.00 0.00 S ATOM 0 H CYS A 44 -1.605 5.508 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.458 5.653 -1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.814 7.593 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.252 7.453 -3.670 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.234 8.106 -0.270 1.00 0.00 H new ATOM 657 N ALA A 45 -5.024 5.284 -3.439 1.00 0.00 N ATOM 658 CA ALA A 45 -6.405 4.839 -3.523 1.00 0.00 C ATOM 659 C ALA A 45 -6.590 3.597 -2.649 1.00 0.00 C ATOM 660 O ALA A 45 -7.294 3.641 -1.642 1.00 0.00 O ATOM 661 CB ALA A 45 -6.770 4.582 -4.987 1.00 0.00 C ATOM 0 H ALA A 45 -4.620 5.593 -4.323 1.00 0.00 H new ATOM 0 HA ALA A 45 -7.080 5.609 -3.149 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -7.806 4.248 -5.051 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -6.650 5.502 -5.559 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -6.115 3.812 -5.396 1.00 0.00 H new ATOM 667 N VAL A 46 -5.945 2.517 -3.067 1.00 0.00 N ATOM 668 CA VAL A 46 -6.030 1.265 -2.334 1.00 0.00 C ATOM 669 C VAL A 46 -5.588 1.495 -0.887 1.00 0.00 C ATOM 670 O VAL A 46 -6.336 1.206 0.046 1.00 0.00 O ATOM 671 CB VAL A 46 -5.210 0.187 -3.046 1.00 0.00 C ATOM 672 CG1 VAL A 46 -5.163 -1.100 -2.219 1.00 0.00 C ATOM 673 CG2 VAL A 46 -5.757 -0.082 -4.449 1.00 0.00 C ATOM 0 H VAL A 46 -5.362 2.483 -3.903 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.059 0.907 -2.306 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.190 0.556 -3.151 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -4.574 -1.850 -2.747 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.705 -0.894 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -6.176 -1.473 -2.069 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.156 -0.852 -4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.791 -0.420 -4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.715 0.834 -5.038 1.00 0.00 H new ATOM 683 N LEU A 47 -4.376 2.011 -0.747 1.00 0.00 N ATOM 684 CA LEU A 47 -3.827 2.282 0.570 1.00 0.00 C ATOM 685 C LEU A 47 -4.924 2.861 1.467 1.00 0.00 C ATOM 686 O LEU A 47 -5.240 2.293 2.511 1.00 0.00 O ATOM 687 CB LEU A 47 -2.589 3.175 0.461 1.00 0.00 C ATOM 688 CG LEU A 47 -1.333 2.512 -0.109 1.00 0.00 C ATOM 689 CD1 LEU A 47 -0.344 3.561 -0.621 1.00 0.00 C ATOM 690 CD2 LEU A 47 -0.693 1.575 0.917 1.00 0.00 C ATOM 0 H LEU A 47 -3.759 2.248 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 47 -3.486 1.358 1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.838 4.033 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.354 3.560 1.453 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.627 1.902 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.540 3.063 -1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.815 4.152 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.051 4.216 0.199 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.197 1.117 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.415 2.143 1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.404 0.796 1.192 1.00 0.00 H new ATOM 702 N SER A 48 -5.474 3.982 1.026 1.00 0.00 N ATOM 703 CA SER A 48 -6.529 4.643 1.775 1.00 0.00 C ATOM 704 C SER A 48 -7.480 3.602 2.369 1.00 0.00 C ATOM 705 O SER A 48 -7.884 3.714 3.526 1.00 0.00 O ATOM 706 CB SER A 48 -7.302 5.624 0.890 1.00 0.00 C ATOM 707 OG SER A 48 -8.622 5.853 1.374 1.00 0.00 O ATOM 0 H SER A 48 -5.209 4.450 0.159 1.00 0.00 H new ATOM 0 HA SER A 48 -6.070 5.210 2.584 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.764 6.571 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.351 5.234 -0.127 1.00 0.00 H new ATOM 0 HG SER A 48 -9.082 6.485 0.783 1.00 0.00 H new ATOM 713 N GLN A 49 -7.810 2.613 1.552 1.00 0.00 N ATOM 714 CA GLN A 49 -8.705 1.553 1.982 1.00 0.00 C ATOM 715 C GLN A 49 -7.933 0.493 2.770 1.00 0.00 C ATOM 716 O GLN A 49 -8.266 0.204 3.919 1.00 0.00 O ATOM 717 CB GLN A 49 -9.430 0.929 0.788 1.00 0.00 C ATOM 718 CG GLN A 49 -10.554 1.840 0.290 1.00 0.00 C ATOM 719 CD GLN A 49 -11.768 1.769 1.218 1.00 0.00 C ATOM 720 OE1 GLN A 49 -12.266 0.706 1.552 1.00 0.00 O ATOM 721 NE2 GLN A 49 -12.217 2.957 1.614 1.00 0.00 N ATOM 0 H GLN A 49 -7.473 2.524 0.593 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.460 1.986 2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -8.720 0.748 -0.019 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -9.842 -0.039 1.074 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -10.195 2.868 0.232 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -10.845 1.547 -0.719 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -11.754 3.809 1.297 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -13.024 3.016 2.234 1.00 0.00 H new ATOM 730 N GLU A 50 -6.917 -0.056 2.123 1.00 0.00 N ATOM 731 CA GLU A 50 -6.095 -1.078 2.749 1.00 0.00 C ATOM 732 C GLU A 50 -5.827 -0.720 4.212 1.00 0.00 C ATOM 733 O GLU A 50 -6.070 -1.529 5.107 1.00 0.00 O ATOM 734 CB GLU A 50 -4.784 -1.272 1.984 1.00 0.00 C ATOM 735 CG GLU A 50 -4.675 -2.696 1.435 1.00 0.00 C ATOM 736 CD GLU A 50 -5.715 -2.943 0.341 1.00 0.00 C ATOM 737 OE1 GLU A 50 -6.890 -2.593 0.585 1.00 0.00 O ATOM 738 OE2 GLU A 50 -5.313 -3.477 -0.715 1.00 0.00 O ATOM 0 H GLU A 50 -6.643 0.187 1.171 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.638 -2.022 2.719 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.728 -0.557 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.940 -1.067 2.643 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.675 -2.859 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.815 -3.413 2.244 1.00 0.00 H new ATOM 745 N SER A 51 -5.331 0.492 4.411 1.00 0.00 N ATOM 746 CA SER A 51 -5.028 0.966 5.751 1.00 0.00 C ATOM 747 C SER A 51 -6.111 0.502 6.727 1.00 0.00 C ATOM 748 O SER A 51 -5.848 -0.312 7.611 1.00 0.00 O ATOM 749 CB SER A 51 -4.904 2.490 5.781 1.00 0.00 C ATOM 750 OG SER A 51 -6.124 3.133 5.420 1.00 0.00 O ATOM 0 H SER A 51 -5.131 1.160 3.667 1.00 0.00 H new ATOM 0 HA SER A 51 -4.070 0.545 6.054 1.00 0.00 H new ATOM 0 HB2 SER A 51 -4.608 2.810 6.780 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.114 2.803 5.099 1.00 0.00 H new ATOM 0 HG SER A 51 -6.436 2.783 4.560 1.00 0.00 H new ATOM 756 N THR A 52 -7.306 1.041 6.535 1.00 0.00 N ATOM 757 CA THR A 52 -8.430 0.693 7.387 1.00 0.00 C ATOM 758 C THR A 52 -8.407 -0.801 7.716 1.00 0.00 C ATOM 759 O THR A 52 -8.574 -1.189 8.872 1.00 0.00 O ATOM 760 CB THR A 52 -9.713 1.141 6.685 1.00 0.00 C ATOM 761 OG1 THR A 52 -9.706 2.559 6.820 1.00 0.00 O ATOM 762 CG2 THR A 52 -10.974 0.701 7.432 1.00 0.00 C ATOM 0 H THR A 52 -7.520 1.717 5.801 1.00 0.00 H new ATOM 0 HA THR A 52 -8.372 1.206 8.347 1.00 0.00 H new ATOM 0 HB THR A 52 -9.732 0.738 5.673 1.00 0.00 H new ATOM 0 HG1 THR A 52 -10.504 2.932 6.390 1.00 0.00 H new ATOM 0 HG21 THR A 52 -11.856 1.045 6.891 1.00 0.00 H new ATOM 0 HG22 THR A 52 -10.993 -0.386 7.504 1.00 0.00 H new ATOM 0 HG23 THR A 52 -10.972 1.131 8.434 1.00 0.00 H new ATOM 770 N ARG A 53 -8.200 -1.600 6.679 1.00 0.00 N ATOM 771 CA ARG A 53 -8.153 -3.043 6.843 1.00 0.00 C ATOM 772 C ARG A 53 -7.280 -3.412 8.044 1.00 0.00 C ATOM 773 O ARG A 53 -7.643 -4.280 8.837 1.00 0.00 O ATOM 774 CB ARG A 53 -7.599 -3.722 5.590 1.00 0.00 C ATOM 775 CG ARG A 53 -8.396 -4.983 5.252 1.00 0.00 C ATOM 776 CD ARG A 53 -7.819 -5.682 4.018 1.00 0.00 C ATOM 777 NE ARG A 53 -8.240 -7.101 3.997 1.00 0.00 N ATOM 778 CZ ARG A 53 -7.604 -8.083 4.651 1.00 0.00 C ATOM 779 NH1 ARG A 53 -6.515 -7.806 5.380 1.00 0.00 N ATOM 780 NH2 ARG A 53 -8.058 -9.341 4.574 1.00 0.00 N ATOM 0 H ARG A 53 -8.063 -1.275 5.722 1.00 0.00 H new ATOM 0 HA ARG A 53 -9.172 -3.391 7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -7.635 -3.028 4.750 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -6.551 -3.980 5.745 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.381 -5.666 6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -9.439 -4.721 5.072 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -8.160 -5.180 3.113 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -6.731 -5.617 4.028 1.00 0.00 H new ATOM 0 HE ARG A 53 -9.066 -7.347 3.451 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.170 -6.848 5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.031 -8.553 5.878 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.887 -9.551 4.018 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.575 -10.089 5.071 1.00 0.00 H new ATOM 794 N TYR A 54 -6.145 -2.736 8.140 1.00 0.00 N ATOM 795 CA TYR A 54 -5.217 -2.982 9.231 1.00 0.00 C ATOM 796 C TYR A 54 -5.449 -2.000 10.381 1.00 0.00 C ATOM 797 O TYR A 54 -5.099 -2.284 11.525 1.00 0.00 O ATOM 798 CB TYR A 54 -3.818 -2.753 8.655 1.00 0.00 C ATOM 799 CG TYR A 54 -3.419 -3.757 7.573 1.00 0.00 C ATOM 800 CD1 TYR A 54 -4.065 -3.752 6.353 1.00 0.00 C ATOM 801 CD2 TYR A 54 -2.412 -4.669 7.816 1.00 0.00 C ATOM 802 CE1 TYR A 54 -3.689 -4.698 5.334 1.00 0.00 C ATOM 803 CE2 TYR A 54 -2.036 -5.615 6.797 1.00 0.00 C ATOM 804 CZ TYR A 54 -2.693 -5.583 5.607 1.00 0.00 C ATOM 805 OH TYR A 54 -2.338 -6.476 4.644 1.00 0.00 O ATOM 0 H TYR A 54 -5.847 -2.018 7.480 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.347 -3.990 9.625 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.768 -1.747 8.239 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.091 -2.799 9.465 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.853 -3.038 6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.906 -4.673 8.770 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -4.186 -4.704 4.375 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -1.250 -6.334 6.974 1.00 0.00 H new ATOM 0 HH TYR A 54 -1.613 -7.045 4.977 1.00 0.00 H new