USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 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 8 SER OG : rot 165:sc= 0.0893 USER MOD Set 1.2: A 29 SER OG : rot -4:sc= 1.31 USER MOD Single : A 7 THR OG1 : rot 139:sc= 1.25 USER MOD Single : A 12 MET CE :methyl 139:sc= -3.47! (180deg=-4.6!) USER MOD Single : A 13 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.0083) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0336 (180deg=-0.227) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 28 SER OG : rot 80:sc= 1.17 USER MOD Single : A 31 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0643) USER MOD Single : A 33 GLN : amide:sc= 0.671 K(o=0.67,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.26 K(o=-0.26,f=-1) USER MOD Single : A 35 CYS SG : rot 150:sc= -1.55 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0804 USER MOD Single : A 39 HIS : no HD1:sc= 0.138 K(o=0.14,f=-1.5) USER MOD Single : A 48 THR OG1 : rot 58:sc= 0.64 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.456 1.304 -6.218 1.00 0.00 N ATOM 83 CA THR A 7 2.557 0.749 -4.890 1.00 0.00 C ATOM 84 C THR A 7 1.303 1.069 -4.084 1.00 0.00 C ATOM 85 O THR A 7 0.644 2.091 -4.323 1.00 0.00 O ATOM 86 CB THR A 7 3.785 1.316 -4.157 1.00 0.00 C ATOM 87 OG1 THR A 7 3.846 2.733 -4.364 1.00 0.00 O ATOM 88 CG2 THR A 7 5.067 0.665 -4.651 1.00 0.00 C ATOM 0 HA THR A 7 2.663 -0.332 -4.985 1.00 0.00 H new ATOM 0 HB THR A 7 3.686 1.100 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.104 3.175 -3.528 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.918 1.085 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.021 -0.410 -4.474 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.182 0.852 -5.719 1.00 0.00 H new ATOM 96 N SER A 8 0.986 0.214 -3.126 1.00 0.00 N ATOM 97 CA SER A 8 -0.189 0.399 -2.277 1.00 0.00 C ATOM 98 C SER A 8 -0.097 1.696 -1.456 1.00 0.00 C ATOM 99 O SER A 8 -1.102 2.215 -0.990 1.00 0.00 O ATOM 100 CB SER A 8 -0.332 -0.791 -1.322 1.00 0.00 C ATOM 101 OG SER A 8 -0.233 -2.023 -2.015 1.00 0.00 O ATOM 0 H SER A 8 1.528 -0.623 -2.912 1.00 0.00 H new ATOM 0 HA SER A 8 -1.060 0.466 -2.928 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.441 -0.740 -0.555 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.293 -0.736 -0.810 1.00 0.00 H new ATOM 0 HG SER A 8 -0.081 -2.748 -1.373 1.00 0.00 H new ATOM 107 N CYS A 9 1.108 2.225 -1.310 1.00 0.00 N ATOM 108 CA CYS A 9 1.319 3.381 -0.457 1.00 0.00 C ATOM 109 C CYS A 9 1.569 4.676 -1.208 1.00 0.00 C ATOM 110 O CYS A 9 1.968 5.659 -0.605 1.00 0.00 O ATOM 111 CB CYS A 9 2.442 3.109 0.512 1.00 0.00 C ATOM 112 SG CYS A 9 1.995 1.922 1.798 1.00 0.00 S ATOM 0 H CYS A 9 1.949 1.874 -1.768 1.00 0.00 H new ATOM 0 HA CYS A 9 0.383 3.532 0.081 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.305 2.733 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.745 4.046 0.980 1.00 0.00 H new ATOM 117 N ALA A 10 1.329 4.691 -2.505 1.00 0.00 N ATOM 118 CA ALA A 10 1.505 5.923 -3.282 1.00 0.00 C ATOM 119 C ALA A 10 0.576 7.031 -2.757 1.00 0.00 C ATOM 120 O ALA A 10 0.951 8.209 -2.682 1.00 0.00 O ATOM 121 CB ALA A 10 1.245 5.654 -4.757 1.00 0.00 C ATOM 0 H ALA A 10 1.016 3.884 -3.044 1.00 0.00 H new ATOM 0 HA ALA A 10 2.534 6.264 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.378 6.575 -5.324 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.945 4.901 -5.118 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.225 5.293 -4.887 1.00 0.00 H new ATOM 127 N ARG A 11 -0.614 6.630 -2.335 1.00 0.00 N ATOM 128 CA ARG A 11 -1.602 7.557 -1.818 1.00 0.00 C ATOM 129 C ARG A 11 -1.157 8.238 -0.520 1.00 0.00 C ATOM 130 O ARG A 11 -1.825 9.143 -0.043 1.00 0.00 O ATOM 131 CB ARG A 11 -3.020 6.941 -1.696 1.00 0.00 C ATOM 132 CG ARG A 11 -3.120 5.593 -0.994 1.00 0.00 C ATOM 133 CD ARG A 11 -2.891 4.418 -1.943 1.00 0.00 C ATOM 134 NE ARG A 11 -3.679 4.521 -3.179 1.00 0.00 N ATOM 135 CZ ARG A 11 -3.519 3.710 -4.234 1.00 0.00 C ATOM 136 NH1 ARG A 11 -2.630 2.718 -4.184 1.00 0.00 N ATOM 137 NH2 ARG A 11 -4.255 3.883 -5.331 1.00 0.00 N ATOM 0 H ARG A 11 -0.918 5.656 -2.342 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.678 8.341 -2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.655 7.650 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.432 6.834 -2.699 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.388 5.552 -0.188 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.104 5.498 -0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.832 4.363 -2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.145 3.489 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.388 5.252 -3.237 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.071 2.576 -3.343 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.509 2.101 -4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.943 4.635 -5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.130 3.264 -6.132 1.00 0.00 H new ATOM 151 N MET A 12 -0.024 7.794 0.059 1.00 0.00 N ATOM 152 CA MET A 12 0.519 8.427 1.276 1.00 0.00 C ATOM 153 C MET A 12 0.702 9.937 1.076 1.00 0.00 C ATOM 154 O MET A 12 0.824 10.687 2.044 1.00 0.00 O ATOM 155 CB MET A 12 1.871 7.819 1.682 1.00 0.00 C ATOM 156 CG MET A 12 3.011 8.181 0.737 1.00 0.00 C ATOM 157 SD MET A 12 4.651 8.002 1.487 1.00 0.00 S ATOM 158 CE MET A 12 4.662 6.268 1.915 1.00 0.00 C ATOM 0 H MET A 12 0.526 7.010 -0.291 1.00 0.00 H new ATOM 0 HA MET A 12 -0.205 8.244 2.070 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.123 8.155 2.688 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.775 6.734 1.723 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.954 7.548 -0.149 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.883 9.210 0.402 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.640 5.843 1.688 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.456 6.155 2.979 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.897 5.746 1.340 1.00 0.00 H new ATOM 168 N ASN A 13 0.708 10.383 -0.187 1.00 0.00 N ATOM 169 CA ASN A 13 0.876 11.798 -0.492 1.00 0.00 C ATOM 170 C ASN A 13 -0.316 12.308 -1.300 1.00 0.00 C ATOM 171 O ASN A 13 -0.220 13.301 -2.014 1.00 0.00 O ATOM 172 CB ASN A 13 2.191 12.059 -1.247 1.00 0.00 C ATOM 173 CG ASN A 13 2.352 11.205 -2.490 1.00 0.00 C ATOM 174 OD1 ASN A 13 1.834 11.532 -3.562 1.00 0.00 O ATOM 175 ND2 ASN A 13 3.096 10.125 -2.367 1.00 0.00 N ATOM 0 H ASN A 13 0.599 9.784 -1.005 1.00 0.00 H new ATOM 0 HA ASN A 13 0.924 12.342 0.451 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.236 13.111 -1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.030 11.873 -0.576 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.261 9.525 -3.175 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.507 9.889 -1.464 1.00 0.00 H new ATOM 182 N ASP A 14 -1.453 11.637 -1.139 1.00 0.00 N ATOM 183 CA ASP A 14 -2.691 11.989 -1.858 1.00 0.00 C ATOM 184 C ASP A 14 -3.491 12.993 -1.043 1.00 0.00 C ATOM 185 O ASP A 14 -4.561 13.446 -1.449 1.00 0.00 O ATOM 186 CB ASP A 14 -3.534 10.723 -2.098 1.00 0.00 C ATOM 187 CG ASP A 14 -4.780 10.963 -2.935 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.649 11.360 -4.113 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.896 10.719 -2.429 1.00 0.00 O ATOM 0 H ASP A 14 -1.551 10.838 -0.513 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.432 12.433 -2.819 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.915 9.974 -2.592 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.830 10.307 -1.135 1.00 0.00 H new ATOM 194 N GLY A 15 -2.945 13.358 0.091 1.00 0.00 N ATOM 195 CA GLY A 15 -3.628 14.239 0.991 1.00 0.00 C ATOM 196 C GLY A 15 -3.695 13.646 2.372 1.00 0.00 C ATOM 197 O GLY A 15 -2.959 12.700 2.681 1.00 0.00 O ATOM 0 H GLY A 15 -2.025 13.054 0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.113 15.199 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.636 14.431 0.624 1.00 0.00 H new ATOM 201 N ALA A 16 -4.584 14.165 3.191 1.00 0.00 N ATOM 202 CA ALA A 16 -4.742 13.675 4.551 1.00 0.00 C ATOM 203 C ALA A 16 -5.376 12.296 4.525 1.00 0.00 C ATOM 204 O ALA A 16 -4.919 11.363 5.186 1.00 0.00 O ATOM 205 CB ALA A 16 -5.591 14.633 5.365 1.00 0.00 C ATOM 0 H ALA A 16 -5.212 14.929 2.941 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.761 13.607 5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.699 14.251 6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.110 15.611 5.395 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.575 14.727 4.906 1.00 0.00 H new ATOM 211 N LEU A 17 -6.427 12.185 3.734 1.00 0.00 N ATOM 212 CA LEU A 17 -7.168 10.947 3.571 1.00 0.00 C ATOM 213 C LEU A 17 -6.288 9.895 2.911 1.00 0.00 C ATOM 214 O LEU A 17 -6.422 8.700 3.177 1.00 0.00 O ATOM 215 CB LEU A 17 -8.414 11.201 2.712 1.00 0.00 C ATOM 216 CG LEU A 17 -9.712 10.493 3.146 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.560 8.982 3.104 1.00 0.00 C ATOM 218 CD2 LEU A 17 -10.133 10.950 4.536 1.00 0.00 C ATOM 0 H LEU A 17 -6.794 12.959 3.181 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.476 10.583 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.602 12.275 2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.189 10.900 1.689 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.493 10.769 2.438 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.493 8.514 3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.318 8.669 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.759 8.678 3.778 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.051 10.439 4.824 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.345 10.712 5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.304 12.027 4.529 1.00 0.00 H new ATOM 230 N GLY A 18 -5.352 10.356 2.091 1.00 0.00 N ATOM 231 CA GLY A 18 -4.487 9.461 1.369 1.00 0.00 C ATOM 232 C GLY A 18 -3.649 8.604 2.281 1.00 0.00 C ATOM 233 O GLY A 18 -3.466 7.419 2.018 1.00 0.00 O ATOM 0 H GLY A 18 -5.180 11.346 1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.089 8.820 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.832 10.041 0.718 1.00 0.00 H new ATOM 237 N ALA A 19 -3.135 9.196 3.362 1.00 0.00 N ATOM 238 CA ALA A 19 -2.293 8.467 4.310 1.00 0.00 C ATOM 239 C ALA A 19 -3.023 7.268 4.902 1.00 0.00 C ATOM 240 O ALA A 19 -2.441 6.194 5.077 1.00 0.00 O ATOM 241 CB ALA A 19 -1.820 9.398 5.415 1.00 0.00 C ATOM 0 H ALA A 19 -3.287 10.176 3.601 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.427 8.090 3.766 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.194 8.844 6.115 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.243 10.215 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.683 9.804 5.943 1.00 0.00 H new ATOM 247 N LYS A 20 -4.304 7.451 5.187 1.00 0.00 N ATOM 248 CA LYS A 20 -5.113 6.389 5.762 1.00 0.00 C ATOM 249 C LYS A 20 -5.386 5.312 4.738 1.00 0.00 C ATOM 250 O LYS A 20 -5.407 4.127 5.063 1.00 0.00 O ATOM 251 CB LYS A 20 -6.424 6.943 6.330 1.00 0.00 C ATOM 252 CG LYS A 20 -6.377 7.237 7.830 1.00 0.00 C ATOM 253 CD LYS A 20 -5.244 8.191 8.199 1.00 0.00 C ATOM 254 CE LYS A 20 -5.465 9.584 7.633 1.00 0.00 C ATOM 255 NZ LYS A 20 -6.668 10.233 8.205 1.00 0.00 N ATOM 0 H LYS A 20 -4.805 8.326 5.029 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.552 5.945 6.584 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.680 7.860 5.798 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.223 6.228 6.135 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.328 7.668 8.143 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.255 6.302 8.377 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.159 8.250 9.284 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.300 7.794 7.826 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.590 10.201 7.836 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.567 9.523 6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.654 11.249 7.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.522 9.801 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.674 10.105 9.237 1.00 0.00 H new ATOM 269 N VAL A 21 -5.596 5.723 3.500 1.00 0.00 N ATOM 270 CA VAL A 21 -5.808 4.780 2.424 1.00 0.00 C ATOM 271 C VAL A 21 -4.534 3.983 2.187 1.00 0.00 C ATOM 272 O VAL A 21 -4.567 2.773 2.013 1.00 0.00 O ATOM 273 CB VAL A 21 -6.204 5.485 1.112 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.429 4.463 0.012 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.443 6.342 1.311 1.00 0.00 C ATOM 0 H VAL A 21 -5.624 6.703 3.218 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.625 4.122 2.720 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.386 6.141 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.708 4.975 -0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.512 3.896 -0.151 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.228 3.783 0.305 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.703 6.829 0.371 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.272 5.713 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.244 7.099 2.069 1.00 0.00 H new ATOM 285 N ALA A 22 -3.410 4.689 2.205 1.00 0.00 N ATOM 286 CA ALA A 22 -2.105 4.092 1.980 1.00 0.00 C ATOM 287 C ALA A 22 -1.814 3.000 2.985 1.00 0.00 C ATOM 288 O ALA A 22 -1.513 1.870 2.607 1.00 0.00 O ATOM 289 CB ALA A 22 -1.022 5.159 2.042 1.00 0.00 C ATOM 0 H ALA A 22 -3.381 5.694 2.377 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.112 3.642 0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.048 4.699 1.872 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.207 5.911 1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.033 5.632 3.024 1.00 0.00 H new ATOM 295 N GLN A 23 -1.910 3.334 4.265 1.00 0.00 N ATOM 296 CA GLN A 23 -1.622 2.373 5.312 1.00 0.00 C ATOM 297 C GLN A 23 -2.597 1.200 5.251 1.00 0.00 C ATOM 298 O GLN A 23 -2.201 0.054 5.396 1.00 0.00 O ATOM 299 CB GLN A 23 -1.634 3.033 6.700 1.00 0.00 C ATOM 300 CG GLN A 23 -3.011 3.237 7.296 1.00 0.00 C ATOM 301 CD GLN A 23 -2.961 3.931 8.639 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.012 5.162 8.719 1.00 0.00 O ATOM 303 NE2 GLN A 23 -2.862 3.155 9.700 1.00 0.00 N ATOM 0 H GLN A 23 -2.184 4.258 4.598 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.616 1.988 5.144 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.045 2.420 7.383 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.137 4.001 6.631 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.618 3.826 6.608 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.502 2.271 7.408 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.823 2.142 9.589 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.825 3.568 10.632 1.00 0.00 H new ATOM 312 N ALA A 24 -3.868 1.498 4.988 1.00 0.00 N ATOM 313 CA ALA A 24 -4.897 0.472 4.918 1.00 0.00 C ATOM 314 C ALA A 24 -4.632 -0.472 3.760 1.00 0.00 C ATOM 315 O ALA A 24 -4.665 -1.697 3.919 1.00 0.00 O ATOM 316 CB ALA A 24 -6.267 1.111 4.778 1.00 0.00 C ATOM 0 H ALA A 24 -4.207 2.445 4.820 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.874 -0.105 5.842 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.028 0.332 4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.460 1.751 5.639 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.298 1.709 3.867 1.00 0.00 H new ATOM 322 N ALA A 25 -4.354 0.104 2.603 1.00 0.00 N ATOM 323 CA ALA A 25 -4.053 -0.667 1.412 1.00 0.00 C ATOM 324 C ALA A 25 -2.787 -1.477 1.618 1.00 0.00 C ATOM 325 O ALA A 25 -2.704 -2.629 1.204 1.00 0.00 O ATOM 326 CB ALA A 25 -3.906 0.247 0.206 1.00 0.00 C ATOM 0 H ALA A 25 -4.331 1.114 2.464 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.880 -1.352 1.225 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.680 -0.350 -0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.836 0.793 0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.096 0.955 0.382 1.00 0.00 H new ATOM 332 N CYS A 26 -1.815 -0.873 2.298 1.00 0.00 N ATOM 333 CA CYS A 26 -0.538 -1.514 2.560 1.00 0.00 C ATOM 334 C CYS A 26 -0.728 -2.718 3.454 1.00 0.00 C ATOM 335 O CYS A 26 -0.321 -3.831 3.113 1.00 0.00 O ATOM 336 CB CYS A 26 0.422 -0.533 3.223 1.00 0.00 C ATOM 337 SG CYS A 26 2.084 -1.203 3.512 1.00 0.00 S ATOM 0 H CYS A 26 -1.894 0.070 2.679 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.116 -1.838 1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.504 0.357 2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.001 -0.215 4.176 1.00 0.00 H new ATOM 342 N ILE A 27 -1.393 -2.503 4.577 1.00 0.00 N ATOM 343 CA ILE A 27 -1.640 -3.559 5.530 1.00 0.00 C ATOM 344 C ILE A 27 -2.363 -4.703 4.849 1.00 0.00 C ATOM 345 O ILE A 27 -1.950 -5.855 4.955 1.00 0.00 O ATOM 346 CB ILE A 27 -2.484 -3.053 6.729 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.727 -1.966 7.504 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.865 -4.206 7.651 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.583 -1.216 8.501 1.00 0.00 C ATOM 0 H ILE A 27 -1.772 -1.596 4.848 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.678 -3.901 5.911 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.402 -2.617 6.336 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.890 -2.425 8.031 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.305 -1.254 6.794 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.456 -3.826 8.484 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.450 -4.938 7.095 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.961 -4.679 8.034 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.977 -0.465 9.008 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.405 -0.727 7.979 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.984 -1.915 9.235 1.00 0.00 H new ATOM 361 N SER A 28 -3.410 -4.374 4.108 1.00 0.00 N ATOM 362 CA SER A 28 -4.179 -5.372 3.402 1.00 0.00 C ATOM 363 C SER A 28 -3.303 -6.137 2.411 1.00 0.00 C ATOM 364 O SER A 28 -3.287 -7.367 2.419 1.00 0.00 O ATOM 365 CB SER A 28 -5.352 -4.718 2.685 1.00 0.00 C ATOM 366 OG SER A 28 -6.113 -3.923 3.583 1.00 0.00 O ATOM 0 H SER A 28 -3.743 -3.418 3.983 1.00 0.00 H new ATOM 0 HA SER A 28 -4.565 -6.086 4.129 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.984 -4.099 1.867 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.988 -5.485 2.244 1.00 0.00 H new ATOM 0 HG SER A 28 -5.664 -3.063 3.720 1.00 0.00 H new ATOM 372 N SER A 29 -2.547 -5.410 1.582 1.00 0.00 N ATOM 373 CA SER A 29 -1.689 -6.043 0.592 1.00 0.00 C ATOM 374 C SER A 29 -0.654 -6.944 1.258 1.00 0.00 C ATOM 375 O SER A 29 -0.281 -7.984 0.713 1.00 0.00 O ATOM 376 CB SER A 29 -1.017 -4.995 -0.318 1.00 0.00 C ATOM 377 OG SER A 29 -0.249 -4.050 0.411 1.00 0.00 O ATOM 0 H SER A 29 -2.516 -4.390 1.581 1.00 0.00 H new ATOM 0 HA SER A 29 -2.318 -6.671 -0.039 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.374 -5.503 -1.037 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.783 -4.471 -0.890 1.00 0.00 H new ATOM 0 HG SER A 29 -0.346 -4.221 1.371 1.00 0.00 H new ATOM 383 N CYS A 30 -0.206 -6.544 2.440 1.00 0.00 N ATOM 384 CA CYS A 30 0.735 -7.329 3.189 1.00 0.00 C ATOM 385 C CYS A 30 0.088 -8.625 3.641 1.00 0.00 C ATOM 386 O CYS A 30 0.629 -9.707 3.438 1.00 0.00 O ATOM 387 CB CYS A 30 1.260 -6.530 4.370 1.00 0.00 C ATOM 388 SG CYS A 30 2.322 -5.140 3.881 1.00 0.00 S ATOM 0 H CYS A 30 -0.487 -5.675 2.893 1.00 0.00 H new ATOM 0 HA CYS A 30 1.583 -7.580 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.417 -6.149 4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.821 -7.193 5.028 1.00 0.00 H new ATOM 393 N LYS A 31 -1.095 -8.509 4.208 1.00 0.00 N ATOM 394 CA LYS A 31 -1.832 -9.657 4.702 1.00 0.00 C ATOM 395 C LYS A 31 -2.122 -10.651 3.574 1.00 0.00 C ATOM 396 O LYS A 31 -2.004 -11.863 3.760 1.00 0.00 O ATOM 397 CB LYS A 31 -3.121 -9.186 5.365 1.00 0.00 C ATOM 398 CG LYS A 31 -2.871 -8.225 6.522 1.00 0.00 C ATOM 399 CD LYS A 31 -4.091 -7.368 6.827 1.00 0.00 C ATOM 400 CE LYS A 31 -5.309 -8.193 7.196 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.089 -9.020 8.412 1.00 0.00 N ATOM 0 H LYS A 31 -1.574 -7.618 4.340 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.224 -10.177 5.442 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.749 -8.697 4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.674 -10.051 5.730 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.595 -8.792 7.411 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.026 -7.580 6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.856 -6.688 7.646 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.324 -6.753 5.958 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.157 -7.529 7.361 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.570 -8.843 6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.975 -9.499 8.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.354 -9.731 8.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.783 -8.409 9.196 1.00 0.00 H new ATOM 415 N PHE A 32 -2.490 -10.132 2.405 1.00 0.00 N ATOM 416 CA PHE A 32 -2.736 -10.960 1.228 1.00 0.00 C ATOM 417 C PHE A 32 -1.498 -11.772 0.830 1.00 0.00 C ATOM 418 O PHE A 32 -1.614 -12.921 0.408 1.00 0.00 O ATOM 419 CB PHE A 32 -3.178 -10.084 0.054 1.00 0.00 C ATOM 420 CG PHE A 32 -4.654 -9.778 0.025 1.00 0.00 C ATOM 421 CD1 PHE A 32 -5.252 -9.060 1.045 1.00 0.00 C ATOM 422 CD2 PHE A 32 -5.439 -10.200 -1.035 1.00 0.00 C ATOM 423 CE1 PHE A 32 -6.599 -8.772 1.014 1.00 0.00 C ATOM 424 CE2 PHE A 32 -6.789 -9.916 -1.072 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.371 -9.201 -0.046 1.00 0.00 C ATOM 0 H PHE A 32 -2.625 -9.133 2.248 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.529 -11.664 1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.626 -9.145 0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.904 -10.580 -0.877 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.654 -8.720 1.878 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.989 -10.758 -1.843 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -7.050 -8.211 1.819 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -7.389 -10.253 -1.904 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.427 -8.978 -0.072 1.00 0.00 H new ATOM 435 N GLN A 33 -0.319 -11.179 0.977 1.00 0.00 N ATOM 436 CA GLN A 33 0.919 -11.856 0.595 1.00 0.00 C ATOM 437 C GLN A 33 1.544 -12.595 1.779 1.00 0.00 C ATOM 438 O GLN A 33 2.735 -12.919 1.765 1.00 0.00 O ATOM 439 CB GLN A 33 1.912 -10.867 -0.039 1.00 0.00 C ATOM 440 CG GLN A 33 2.349 -9.739 0.873 1.00 0.00 C ATOM 441 CD GLN A 33 3.120 -8.662 0.136 1.00 0.00 C ATOM 442 OE1 GLN A 33 4.342 -8.730 0.005 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.412 -7.661 -0.342 1.00 0.00 N ATOM 0 H GLN A 33 -0.192 -10.240 1.354 1.00 0.00 H new ATOM 0 HA GLN A 33 0.669 -12.606 -0.156 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.795 -11.417 -0.363 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.457 -10.439 -0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.471 -9.296 1.343 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.970 -10.143 1.673 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.401 -7.643 -0.211 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.875 -6.903 -0.843 1.00 0.00 H new ATOM 452 N ASN A 34 0.718 -12.854 2.798 1.00 0.00 N ATOM 453 CA ASN A 34 1.114 -13.639 3.977 1.00 0.00 C ATOM 454 C ASN A 34 2.108 -12.878 4.852 1.00 0.00 C ATOM 455 O ASN A 34 3.089 -13.430 5.346 1.00 0.00 O ATOM 456 CB ASN A 34 1.680 -15.011 3.559 1.00 0.00 C ATOM 457 CG ASN A 34 1.876 -15.956 4.739 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.149 -15.891 5.734 1.00 0.00 O ATOM 459 ND2 ASN A 34 2.846 -16.840 4.633 1.00 0.00 N ATOM 0 H ASN A 34 -0.247 -12.525 2.831 1.00 0.00 H new ATOM 0 HA ASN A 34 0.219 -13.809 4.575 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.005 -15.473 2.838 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.635 -14.866 3.054 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.017 -17.502 5.390 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.426 -16.863 3.794 1.00 0.00 H new ATOM 466 N CYS A 35 1.847 -11.611 5.036 1.00 0.00 N ATOM 467 CA CYS A 35 2.659 -10.791 5.898 1.00 0.00 C ATOM 468 C CYS A 35 1.850 -10.358 7.107 1.00 0.00 C ATOM 469 O CYS A 35 0.671 -10.008 6.981 1.00 0.00 O ATOM 470 CB CYS A 35 3.189 -9.581 5.140 1.00 0.00 C ATOM 471 SG CYS A 35 4.375 -9.989 3.814 1.00 0.00 S ATOM 0 H CYS A 35 1.070 -11.119 4.595 1.00 0.00 H new ATOM 0 HA CYS A 35 3.514 -11.374 6.240 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.347 -9.041 4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.670 -8.906 5.847 1.00 0.00 H new ATOM 0 HG CYS A 35 4.288 -9.104 2.866 1.00 0.00 H new ATOM 476 N GLY A 36 2.476 -10.411 8.272 1.00 0.00 N ATOM 477 CA GLY A 36 1.810 -10.049 9.515 1.00 0.00 C ATOM 478 C GLY A 36 1.233 -8.649 9.501 1.00 0.00 C ATOM 479 O GLY A 36 0.116 -8.428 9.971 1.00 0.00 O ATOM 0 H GLY A 36 3.447 -10.702 8.384 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.009 -10.762 9.711 1.00 0.00 H new ATOM 0 HA3 GLY A 36 2.520 -10.133 10.337 1.00 0.00 H new ATOM 483 N THR A 37 1.983 -7.705 8.966 1.00 0.00 N ATOM 484 CA THR A 37 1.524 -6.335 8.907 1.00 0.00 C ATOM 485 C THR A 37 2.247 -5.557 7.810 1.00 0.00 C ATOM 486 O THR A 37 3.148 -6.089 7.144 1.00 0.00 O ATOM 487 CB THR A 37 1.699 -5.621 10.282 1.00 0.00 C ATOM 488 OG1 THR A 37 1.100 -4.315 10.248 1.00 0.00 O ATOM 489 CG2 THR A 37 3.174 -5.494 10.651 1.00 0.00 C ATOM 0 H THR A 37 2.909 -7.863 8.568 1.00 0.00 H new ATOM 0 HA THR A 37 0.461 -6.359 8.667 1.00 0.00 H new ATOM 0 HB THR A 37 1.201 -6.229 11.037 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.216 -3.879 11.118 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.266 -4.992 11.614 1.00 0.00 H new ATOM 0 HG22 THR A 37 3.620 -6.487 10.715 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.691 -4.912 9.888 1.00 0.00 H new ATOM 497 N GLY A 38 1.854 -4.311 7.642 1.00 0.00 N ATOM 498 CA GLY A 38 2.436 -3.466 6.636 1.00 0.00 C ATOM 499 C GLY A 38 2.424 -2.014 7.035 1.00 0.00 C ATOM 500 O GLY A 38 1.567 -1.587 7.808 1.00 0.00 O ATOM 0 H GLY A 38 1.126 -3.863 8.199 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.463 -3.781 6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.890 -3.588 5.701 1.00 0.00 H new ATOM 504 N HIS A 39 3.380 -1.260 6.528 1.00 0.00 N ATOM 505 CA HIS A 39 3.439 0.171 6.766 1.00 0.00 C ATOM 506 C HIS A 39 4.075 0.848 5.577 1.00 0.00 C ATOM 507 O HIS A 39 4.898 0.251 4.878 1.00 0.00 O ATOM 508 CB HIS A 39 4.184 0.532 8.082 1.00 0.00 C ATOM 509 CG HIS A 39 5.688 0.403 8.047 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.363 -0.637 8.641 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.647 1.219 7.524 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.662 -0.462 8.491 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.862 0.660 7.819 1.00 0.00 N ATOM 0 H HIS A 39 4.134 -1.619 5.942 1.00 0.00 H new ATOM 0 HA HIS A 39 2.418 0.533 6.891 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.933 1.559 8.348 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.803 -0.106 8.879 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.480 2.136 6.978 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.433 -1.124 8.856 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.771 1.045 7.563 1.00 0.00 H new ATOM 522 N CYS A 40 3.709 2.071 5.343 1.00 0.00 N ATOM 523 CA CYS A 40 4.217 2.785 4.206 1.00 0.00 C ATOM 524 C CYS A 40 5.547 3.431 4.508 1.00 0.00 C ATOM 525 O CYS A 40 5.670 4.222 5.441 1.00 0.00 O ATOM 526 CB CYS A 40 3.216 3.814 3.747 1.00 0.00 C ATOM 527 SG CYS A 40 1.594 3.106 3.386 1.00 0.00 S ATOM 0 H CYS A 40 3.058 2.599 5.925 1.00 0.00 H new ATOM 0 HA CYS A 40 4.377 2.067 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.110 4.579 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.597 4.311 2.855 1.00 0.00 H new ATOM 532 N GLU A 41 6.537 3.087 3.717 1.00 0.00 N ATOM 533 CA GLU A 41 7.867 3.619 3.874 1.00 0.00 C ATOM 534 C GLU A 41 8.377 4.061 2.508 1.00 0.00 C ATOM 535 O GLU A 41 8.204 3.351 1.520 1.00 0.00 O ATOM 536 CB GLU A 41 8.783 2.527 4.438 1.00 0.00 C ATOM 537 CG GLU A 41 10.059 3.027 5.082 1.00 0.00 C ATOM 538 CD GLU A 41 9.820 3.710 6.408 1.00 0.00 C ATOM 539 OE1 GLU A 41 9.519 3.003 7.399 1.00 0.00 O ATOM 540 OE2 GLU A 41 9.952 4.947 6.475 1.00 0.00 O ATOM 0 H GLU A 41 6.440 2.428 2.945 1.00 0.00 H new ATOM 0 HA GLU A 41 7.857 4.468 4.558 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.224 1.951 5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.046 1.843 3.631 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.739 2.188 5.229 1.00 0.00 H new ATOM 0 HG3 GLU A 41 10.553 3.723 4.404 1.00 0.00 H new ATOM 547 N ARG A 42 8.994 5.215 2.436 1.00 0.00 N ATOM 548 CA ARG A 42 9.496 5.692 1.170 1.00 0.00 C ATOM 549 C ARG A 42 10.867 5.143 0.897 1.00 0.00 C ATOM 550 O ARG A 42 11.780 5.264 1.712 1.00 0.00 O ATOM 551 CB ARG A 42 9.494 7.216 1.094 1.00 0.00 C ATOM 552 CG ARG A 42 8.110 7.803 0.912 1.00 0.00 C ATOM 553 CD ARG A 42 8.139 9.314 0.775 1.00 0.00 C ATOM 554 NE ARG A 42 8.541 9.753 -0.561 1.00 0.00 N ATOM 555 CZ ARG A 42 8.544 11.035 -0.952 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.220 11.994 -0.090 1.00 0.00 N ATOM 557 NH2 ARG A 42 8.862 11.353 -2.201 1.00 0.00 N ATOM 0 H ARG A 42 9.160 5.835 3.229 1.00 0.00 H new ATOM 0 HA ARG A 42 8.820 5.329 0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.936 7.619 2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.128 7.533 0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.647 7.369 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.487 7.529 1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.151 9.714 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 42 8.828 9.728 1.511 1.00 0.00 H new ATOM 0 HE ARG A 42 8.835 9.044 -1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.969 11.754 0.869 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.222 12.970 -0.388 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.105 10.620 -2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 42 8.863 12.330 -2.494 1.00 0.00 H new ATOM 571 N ARG A 43 10.989 4.506 -0.237 1.00 0.00 N ATOM 572 CA ARG A 43 12.229 3.896 -0.667 1.00 0.00 C ATOM 573 C ARG A 43 12.799 4.707 -1.811 1.00 0.00 C ATOM 574 O ARG A 43 12.290 4.649 -2.925 1.00 0.00 O ATOM 575 CB ARG A 43 11.992 2.445 -1.120 1.00 0.00 C ATOM 576 CG ARG A 43 11.299 1.542 -0.088 1.00 0.00 C ATOM 577 CD ARG A 43 12.170 1.278 1.139 1.00 0.00 C ATOM 578 NE ARG A 43 12.289 2.451 2.010 1.00 0.00 N ATOM 579 CZ ARG A 43 13.066 2.510 3.091 1.00 0.00 C ATOM 580 NH1 ARG A 43 13.772 1.456 3.466 1.00 0.00 N ATOM 581 NH2 ARG A 43 13.126 3.629 3.799 1.00 0.00 N ATOM 0 H ARG A 43 10.223 4.392 -0.900 1.00 0.00 H new ATOM 0 HA ARG A 43 12.931 3.880 0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.391 2.459 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 43 12.953 2.001 -1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.365 2.007 0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 43 11.040 0.593 -0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.748 0.449 1.708 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.164 0.969 0.815 1.00 0.00 H new ATOM 0 HE ARG A 43 11.740 3.277 1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 43 13.724 0.592 2.927 1.00 0.00 H new ATOM 0 HH12 ARG A 43 14.365 1.508 4.294 1.00 0.00 H new ATOM 0 HH21 ARG A 43 12.578 4.442 3.516 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.720 3.677 4.627 1.00 0.00 H new ATOM 595 N GLY A 44 13.834 5.477 -1.523 1.00 0.00 N ATOM 596 CA GLY A 44 14.420 6.344 -2.528 1.00 0.00 C ATOM 597 C GLY A 44 13.391 7.274 -3.140 1.00 0.00 C ATOM 598 O GLY A 44 13.277 7.367 -4.361 1.00 0.00 O ATOM 0 H GLY A 44 14.283 5.519 -0.608 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.220 6.933 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.873 5.737 -3.312 1.00 0.00 H new ATOM 602 N GLY A 45 12.634 7.956 -2.286 1.00 0.00 N ATOM 603 CA GLY A 45 11.593 8.851 -2.759 1.00 0.00 C ATOM 604 C GLY A 45 10.305 8.140 -3.140 1.00 0.00 C ATOM 605 O GLY A 45 9.249 8.762 -3.191 1.00 0.00 O ATOM 0 H GLY A 45 12.723 7.904 -1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.377 9.585 -1.983 1.00 0.00 H new ATOM 0 HA3 GLY A 45 11.964 9.401 -3.624 1.00 0.00 H new ATOM 609 N ARG A 46 10.384 6.845 -3.376 1.00 0.00 N ATOM 610 CA ARG A 46 9.234 6.065 -3.818 1.00 0.00 C ATOM 611 C ARG A 46 8.429 5.522 -2.643 1.00 0.00 C ATOM 612 O ARG A 46 8.884 4.631 -1.934 1.00 0.00 O ATOM 613 CB ARG A 46 9.699 4.913 -4.700 1.00 0.00 C ATOM 614 CG ARG A 46 10.385 5.363 -5.973 1.00 0.00 C ATOM 615 CD ARG A 46 9.387 5.953 -6.950 1.00 0.00 C ATOM 616 NE ARG A 46 10.007 6.304 -8.225 1.00 0.00 N ATOM 617 CZ ARG A 46 9.447 7.099 -9.139 1.00 0.00 C ATOM 618 NH1 ARG A 46 8.272 7.671 -8.900 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.072 7.333 -10.283 1.00 0.00 N ATOM 0 H ARG A 46 11.241 6.302 -3.269 1.00 0.00 H new ATOM 0 HA ARG A 46 8.583 6.729 -4.387 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.384 4.284 -4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.839 4.295 -4.959 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.149 6.104 -5.736 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.894 4.517 -6.434 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.583 5.237 -7.123 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.933 6.842 -6.511 1.00 0.00 H new ATOM 0 HE ARG A 46 10.928 5.916 -8.430 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.794 7.503 -8.015 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.848 8.278 -9.602 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.980 6.906 -10.465 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.645 7.940 -10.982 1.00 0.00 H new ATOM 633 N PRO A 47 7.227 6.064 -2.412 1.00 0.00 N ATOM 634 CA PRO A 47 6.336 5.592 -1.350 1.00 0.00 C ATOM 635 C PRO A 47 5.961 4.131 -1.540 1.00 0.00 C ATOM 636 O PRO A 47 5.063 3.807 -2.310 1.00 0.00 O ATOM 637 CB PRO A 47 5.099 6.469 -1.501 1.00 0.00 C ATOM 638 CG PRO A 47 5.556 7.664 -2.253 1.00 0.00 C ATOM 639 CD PRO A 47 6.642 7.189 -3.156 1.00 0.00 C ATOM 0 HA PRO A 47 6.802 5.657 -0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.308 5.945 -2.038 1.00 0.00 H new ATOM 0 HB3 PRO A 47 4.693 6.748 -0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 47 4.738 8.103 -2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.921 8.436 -1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.252 6.873 -4.124 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.377 7.971 -3.348 1.00 0.00 H new ATOM 647 N THR A 48 6.658 3.257 -0.856 1.00 0.00 N ATOM 648 CA THR A 48 6.441 1.840 -1.003 1.00 0.00 C ATOM 649 C THR A 48 5.762 1.253 0.236 1.00 0.00 C ATOM 650 O THR A 48 5.836 1.816 1.332 1.00 0.00 O ATOM 651 CB THR A 48 7.792 1.126 -1.244 1.00 0.00 C ATOM 652 OG1 THR A 48 8.560 1.878 -2.194 1.00 0.00 O ATOM 653 CG2 THR A 48 7.587 -0.287 -1.775 1.00 0.00 C ATOM 0 H THR A 48 7.386 3.506 -0.187 1.00 0.00 H new ATOM 0 HA THR A 48 5.784 1.684 -1.859 1.00 0.00 H new ATOM 0 HB THR A 48 8.318 1.061 -0.292 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.694 2.789 -1.859 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.556 -0.760 -1.933 1.00 0.00 H new ATOM 0 HG22 THR A 48 7.013 -0.868 -1.053 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.045 -0.246 -2.720 1.00 0.00 H new ATOM 661 N CYS A 49 5.088 0.148 0.047 1.00 0.00 N ATOM 662 CA CYS A 49 4.465 -0.561 1.131 1.00 0.00 C ATOM 663 C CYS A 49 5.405 -1.647 1.603 1.00 0.00 C ATOM 664 O CYS A 49 5.629 -2.635 0.898 1.00 0.00 O ATOM 665 CB CYS A 49 3.140 -1.176 0.679 1.00 0.00 C ATOM 666 SG CYS A 49 2.415 -2.338 1.871 1.00 0.00 S ATOM 0 H CYS A 49 4.956 -0.286 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 49 4.257 0.132 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.426 -0.374 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.297 -1.694 -0.267 1.00 0.00 H new ATOM 671 N VAL A 50 5.980 -1.460 2.768 1.00 0.00 N ATOM 672 CA VAL A 50 6.910 -2.423 3.288 1.00 0.00 C ATOM 673 C VAL A 50 6.242 -3.268 4.367 1.00 0.00 C ATOM 674 O VAL A 50 5.688 -2.749 5.346 1.00 0.00 O ATOM 675 CB VAL A 50 8.219 -1.761 3.810 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.859 -0.916 2.716 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.959 -0.916 5.028 1.00 0.00 C ATOM 0 H VAL A 50 5.818 -0.652 3.369 1.00 0.00 H new ATOM 0 HA VAL A 50 7.205 -3.076 2.467 1.00 0.00 H new ATOM 0 HB VAL A 50 8.905 -2.560 4.092 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.773 -0.460 3.096 1.00 0.00 H new ATOM 0 HG12 VAL A 50 9.098 -1.548 1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 50 8.165 -0.134 2.407 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.893 -0.469 5.367 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.249 -0.128 4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.546 -1.539 5.822 1.00 0.00 H new ATOM 687 N CYS A 51 6.254 -4.557 4.159 1.00 0.00 N ATOM 688 CA CYS A 51 5.596 -5.472 5.059 1.00 0.00 C ATOM 689 C CYS A 51 6.552 -6.055 6.078 1.00 0.00 C ATOM 690 O CYS A 51 7.762 -6.140 5.846 1.00 0.00 O ATOM 691 CB CYS A 51 4.941 -6.596 4.271 1.00 0.00 C ATOM 692 SG CYS A 51 3.865 -6.030 2.918 1.00 0.00 S ATOM 0 H CYS A 51 6.716 -5.003 3.367 1.00 0.00 H new ATOM 0 HA CYS A 51 4.838 -4.907 5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.720 -7.236 3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.354 -7.210 4.954 1.00 0.00 H new ATOM 697 N SER A 52 6.001 -6.465 7.196 1.00 0.00 N ATOM 698 CA SER A 52 6.763 -7.074 8.256 1.00 0.00 C ATOM 699 C SER A 52 6.108 -8.384 8.655 1.00 0.00 C ATOM 700 O SER A 52 4.890 -8.557 8.469 1.00 0.00 O ATOM 701 CB SER A 52 6.838 -6.135 9.458 1.00 0.00 C ATOM 702 OG SER A 52 7.350 -4.865 9.080 1.00 0.00 O ATOM 0 H SER A 52 5.004 -6.384 7.395 1.00 0.00 H new ATOM 0 HA SER A 52 7.777 -7.268 7.907 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.846 -6.016 9.894 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.474 -6.573 10.227 1.00 0.00 H new ATOM 0 HG SER A 52 7.387 -4.280 9.866 1.00 0.00 H new