USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -40:sc= 0.686 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.224 F(o=-3,f=-0.22) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.041 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 155:sc= 0.54 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -160:sc= -0.0765 (180deg=-0.393) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 113:sc= 0.0183 USER MOD Single : A 46 ASN : amide:sc= -0.625 K(o=-0.62,f=-7.5!) USER MOD Single : A 47 TYR OH : rot 165:sc= 1.42 USER MOD Single : A 52 LYS NZ :NH3+ -171:sc= 1.33 (180deg=1.23) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 9.198 1.130 -1.362 1.00 0.00 N ATOM 65 CA THR A 5 8.374 0.005 -1.754 1.00 0.00 C ATOM 66 C THR A 5 9.037 -0.905 -2.780 1.00 0.00 C ATOM 67 O THR A 5 10.002 -0.544 -3.459 1.00 0.00 O ATOM 68 CB THR A 5 7.051 0.506 -2.318 1.00 0.00 C ATOM 69 OG1 THR A 5 7.266 1.580 -3.213 1.00 0.00 O ATOM 70 CG2 THR A 5 6.080 0.958 -1.258 1.00 0.00 C ATOM 0 HA THR A 5 8.216 -0.587 -0.853 1.00 0.00 H new ATOM 0 HB THR A 5 6.611 -0.348 -2.834 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.962 2.170 -2.855 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.160 1.302 -1.730 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.856 0.126 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.521 1.774 -0.685 1.00 0.00 H new ATOM 78 N VAL A 6 8.442 -2.076 -2.894 1.00 0.00 N ATOM 79 CA VAL A 6 8.824 -3.105 -3.822 1.00 0.00 C ATOM 80 C VAL A 6 7.544 -3.454 -4.545 1.00 0.00 C ATOM 81 O VAL A 6 6.502 -3.051 -4.079 1.00 0.00 O ATOM 82 CB VAL A 6 9.438 -4.323 -3.061 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.175 -4.241 -1.565 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.927 -5.660 -3.568 1.00 0.00 C ATOM 0 H VAL A 6 7.646 -2.341 -2.314 1.00 0.00 H new ATOM 0 HA VAL A 6 9.596 -2.789 -4.524 1.00 0.00 H new ATOM 0 HB VAL A 6 10.509 -4.267 -3.254 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.617 -5.106 -1.070 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.619 -3.328 -1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.100 -4.230 -1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.391 -6.466 -2.999 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.845 -5.706 -3.446 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.178 -5.769 -4.623 1.00 0.00 H new ATOM 94 N GLY A 7 7.567 -4.138 -5.666 1.00 0.00 N ATOM 95 CA GLY A 7 6.292 -4.420 -6.315 1.00 0.00 C ATOM 96 C GLY A 7 5.602 -3.134 -6.750 1.00 0.00 C ATOM 97 O GLY A 7 6.271 -2.144 -7.073 1.00 0.00 O ATOM 0 H GLY A 7 8.400 -4.496 -6.133 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.455 -5.060 -7.182 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.646 -4.970 -5.631 1.00 0.00 H new ATOM 101 N GLY A 8 4.268 -3.134 -6.702 1.00 0.00 N ATOM 102 CA GLY A 8 3.485 -1.949 -7.044 1.00 0.00 C ATOM 103 C GLY A 8 3.921 -1.260 -8.321 1.00 0.00 C ATOM 104 O GLY A 8 4.257 -1.917 -9.306 1.00 0.00 O ATOM 0 H GLY A 8 3.709 -3.943 -6.429 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.438 -2.235 -7.139 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.548 -1.237 -6.221 1.00 0.00 H new ATOM 108 N ASN A 9 3.917 0.072 -8.309 1.00 0.00 N ATOM 109 CA ASN A 9 4.314 0.847 -9.482 1.00 0.00 C ATOM 110 C ASN A 9 4.790 2.251 -9.100 1.00 0.00 C ATOM 111 O ASN A 9 4.861 3.138 -9.949 1.00 0.00 O ATOM 112 CB ASN A 9 3.164 0.927 -10.512 1.00 0.00 C ATOM 113 CG ASN A 9 1.886 1.588 -10.013 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.881 2.022 -8.773 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.905 1.690 -10.748 1.00 0.00 N flip ATOM 0 H ASN A 9 3.644 0.635 -7.503 1.00 0.00 H new ATOM 0 HA ASN A 9 5.153 0.325 -9.942 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.519 1.474 -11.386 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.925 -0.083 -10.844 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.947 1.341 -11.706 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.050 2.124 -10.400 1.00 0.00 H new ATOM 147 N ALA A 13 8.452 4.276 -3.393 1.00 0.00 N ATOM 148 CA ALA A 13 7.899 5.378 -2.621 1.00 0.00 C ATOM 149 C ALA A 13 7.441 4.899 -1.250 1.00 0.00 C ATOM 150 O ALA A 13 6.884 3.817 -1.125 1.00 0.00 O ATOM 151 CB ALA A 13 6.741 6.023 -3.364 1.00 0.00 C ATOM 0 HA ALA A 13 8.684 6.122 -2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.341 6.845 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.091 6.405 -4.323 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.959 5.283 -3.532 1.00 0.00 H new ATOM 157 N PRO A 14 7.676 5.701 -0.208 1.00 0.00 N ATOM 158 CA PRO A 14 7.289 5.353 1.167 1.00 0.00 C ATOM 159 C PRO A 14 5.785 5.126 1.319 1.00 0.00 C ATOM 160 O PRO A 14 4.979 5.903 0.799 1.00 0.00 O ATOM 161 CB PRO A 14 7.721 6.575 1.986 1.00 0.00 C ATOM 162 CG PRO A 14 8.722 7.289 1.139 1.00 0.00 C ATOM 163 CD PRO A 14 8.343 7.008 -0.288 1.00 0.00 C ATOM 0 HA PRO A 14 7.752 4.419 1.485 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.869 7.217 2.212 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.156 6.275 2.939 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.709 8.360 1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.732 6.937 1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.679 7.775 -0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.218 6.974 -0.938 1.00 0.00 H new ATOM 171 N CYS A 15 5.409 4.072 2.041 1.00 0.00 N ATOM 172 CA CYS A 15 3.997 3.774 2.264 1.00 0.00 C ATOM 173 C CYS A 15 3.395 4.861 3.154 1.00 0.00 C ATOM 174 O CYS A 15 3.934 5.155 4.222 1.00 0.00 O ATOM 175 CB CYS A 15 3.802 2.416 2.958 1.00 0.00 C ATOM 176 SG CYS A 15 4.834 1.052 2.326 1.00 0.00 S ATOM 0 H CYS A 15 6.056 3.416 2.478 1.00 0.00 H new ATOM 0 HA CYS A 15 3.505 3.739 1.292 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.006 2.539 4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.755 2.128 2.866 1.00 0.00 H new ATOM 181 N VAL A 16 2.285 5.453 2.730 1.00 0.00 N ATOM 182 CA VAL A 16 1.640 6.499 3.516 1.00 0.00 C ATOM 183 C VAL A 16 0.531 5.914 4.382 1.00 0.00 C ATOM 184 O VAL A 16 -0.484 5.446 3.869 1.00 0.00 O ATOM 185 CB VAL A 16 1.055 7.613 2.614 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.360 8.682 3.447 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.149 8.233 1.755 1.00 0.00 C ATOM 0 H VAL A 16 1.815 5.229 1.853 1.00 0.00 H new ATOM 0 HA VAL A 16 2.406 6.939 4.155 1.00 0.00 H new ATOM 0 HB VAL A 16 0.312 7.161 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.042 9.452 2.789 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.453 8.229 4.015 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.077 9.130 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.720 9.014 1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.916 8.665 2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.595 7.465 1.124 1.00 0.00 H new ATOM 197 N PHE A 17 0.729 5.945 5.693 1.00 0.00 N ATOM 198 CA PHE A 17 -0.251 5.427 6.623 1.00 0.00 C ATOM 199 C PHE A 17 -0.873 6.564 7.421 1.00 0.00 C ATOM 200 O PHE A 17 -0.180 7.496 7.830 1.00 0.00 O ATOM 201 CB PHE A 17 0.398 4.433 7.581 1.00 0.00 C ATOM 202 CG PHE A 17 0.855 3.163 6.928 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.053 2.242 6.439 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.201 2.897 6.804 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.387 1.074 5.835 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.650 1.736 6.206 1.00 0.00 C ATOM 207 CZ PHE A 17 1.744 0.816 5.718 1.00 0.00 C ATOM 0 H PHE A 17 1.566 6.327 6.133 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.028 4.919 6.052 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.253 4.911 8.059 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.313 4.188 8.370 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.112 2.434 6.528 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.919 3.610 7.182 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.330 0.362 5.454 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.710 1.548 6.120 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.088 -0.095 5.250 1.00 0.00 H new ATOM 217 N PRO A 18 -2.188 6.502 7.660 1.00 0.00 N ATOM 218 CA PRO A 18 -3.037 5.413 7.191 1.00 0.00 C ATOM 219 C PRO A 18 -3.505 5.633 5.756 1.00 0.00 C ATOM 220 O PRO A 18 -3.950 6.729 5.406 1.00 0.00 O ATOM 221 CB PRO A 18 -4.242 5.458 8.144 1.00 0.00 C ATOM 222 CG PRO A 18 -4.025 6.636 9.049 1.00 0.00 C ATOM 223 CD PRO A 18 -2.961 7.486 8.411 1.00 0.00 C ATOM 0 HA PRO A 18 -2.510 4.459 7.190 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.173 5.563 7.587 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.316 4.535 8.719 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.948 7.202 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.715 6.309 10.041 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.386 8.251 7.762 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.352 8.001 9.154 1.00 0.00 H new ATOM 231 N PHE A 19 -3.428 4.599 4.930 1.00 0.00 N ATOM 232 CA PHE A 19 -3.881 4.724 3.552 1.00 0.00 C ATOM 233 C PHE A 19 -5.228 4.050 3.388 1.00 0.00 C ATOM 234 O PHE A 19 -5.431 2.941 3.850 1.00 0.00 O ATOM 235 CB PHE A 19 -2.877 4.141 2.545 1.00 0.00 C ATOM 236 CG PHE A 19 -2.713 2.643 2.581 1.00 0.00 C ATOM 237 CD1 PHE A 19 -1.829 2.047 3.459 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.443 1.830 1.722 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.674 0.674 3.481 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.289 0.458 1.740 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.404 -0.120 2.620 1.00 0.00 C ATOM 0 H PHE A 19 -3.063 3.681 5.183 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.969 5.789 3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.187 4.430 1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.904 4.599 2.723 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.253 2.661 4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.141 2.278 1.030 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.980 0.221 4.174 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.862 -0.160 1.065 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.281 -1.193 2.637 1.00 0.00 H new ATOM 251 N THR A 20 -6.159 4.708 2.739 1.00 0.00 N ATOM 252 CA THR A 20 -7.467 4.114 2.563 1.00 0.00 C ATOM 253 C THR A 20 -7.588 3.433 1.209 1.00 0.00 C ATOM 254 O THR A 20 -7.447 4.066 0.160 1.00 0.00 O ATOM 255 CB THR A 20 -8.556 5.170 2.732 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.541 5.699 4.046 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.949 4.647 2.471 1.00 0.00 C ATOM 0 H THR A 20 -6.042 5.636 2.331 1.00 0.00 H new ATOM 0 HA THR A 20 -7.596 3.351 3.331 1.00 0.00 H new ATOM 0 HB THR A 20 -8.328 5.935 1.990 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.245 6.375 4.134 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.672 5.451 2.610 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.012 4.275 1.449 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.170 3.837 3.166 1.00 0.00 H new ATOM 265 N PHE A 21 -7.876 2.141 1.252 1.00 0.00 N ATOM 266 CA PHE A 21 -8.051 1.351 0.051 1.00 0.00 C ATOM 267 C PHE A 21 -9.470 0.864 -0.015 1.00 0.00 C ATOM 268 O PHE A 21 -9.955 0.239 0.932 1.00 0.00 O ATOM 269 CB PHE A 21 -7.151 0.120 0.057 1.00 0.00 C ATOM 270 CG PHE A 21 -7.110 -0.642 -1.248 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.593 -0.071 -2.394 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.543 -1.955 -1.306 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.495 -0.797 -3.567 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.463 -2.680 -2.475 1.00 0.00 C ATOM 275 CZ PHE A 21 -6.928 -2.106 -3.609 1.00 0.00 C ATOM 0 H PHE A 21 -7.994 1.616 2.118 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.799 1.983 -0.800 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.138 0.429 0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.487 -0.554 0.845 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.261 0.956 -2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -7.950 -2.419 -0.420 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.079 -0.338 -4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -7.820 -3.699 -2.503 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.849 -2.677 -4.522 1.00 0.00 H new ATOM 285 N LEU A 22 -10.082 1.070 -1.158 1.00 0.00 N ATOM 286 CA LEU A 22 -11.407 0.592 -1.439 1.00 0.00 C ATOM 287 C LEU A 22 -12.402 0.822 -0.292 1.00 0.00 C ATOM 288 O LEU A 22 -13.328 0.033 -0.096 1.00 0.00 O ATOM 289 CB LEU A 22 -11.224 -0.877 -1.770 1.00 0.00 C ATOM 290 CG LEU A 22 -10.746 -1.192 -3.187 1.00 0.00 C ATOM 291 CD1 LEU A 22 -9.564 -0.365 -3.576 1.00 0.00 C ATOM 292 CD2 LEU A 22 -10.474 -2.682 -3.343 1.00 0.00 C ATOM 0 H LEU A 22 -9.661 1.585 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.857 1.145 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.510 -1.301 -1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.174 -1.386 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.548 -0.925 -3.876 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.258 -0.622 -4.590 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.829 0.691 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.741 -0.560 -2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -10.135 -2.886 -4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.703 -2.987 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -11.389 -3.241 -3.147 1.00 0.00 H new ATOM 304 N GLY A 23 -12.227 1.926 0.441 1.00 0.00 N ATOM 305 CA GLY A 23 -13.145 2.254 1.520 1.00 0.00 C ATOM 306 C GLY A 23 -12.606 2.053 2.929 1.00 0.00 C ATOM 307 O GLY A 23 -13.207 2.549 3.882 1.00 0.00 O ATOM 0 H GLY A 23 -11.468 2.594 0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.447 3.296 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.044 1.648 1.405 1.00 0.00 H new ATOM 311 N ASN A 24 -11.512 1.318 3.108 1.00 0.00 N ATOM 312 CA ASN A 24 -11.004 1.083 4.456 1.00 0.00 C ATOM 313 C ASN A 24 -9.691 1.801 4.710 1.00 0.00 C ATOM 314 O ASN A 24 -8.872 1.930 3.812 1.00 0.00 O ATOM 315 CB ASN A 24 -10.797 -0.414 4.666 1.00 0.00 C ATOM 316 CG ASN A 24 -12.055 -1.215 4.428 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.020 -1.125 5.186 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.054 -2.002 3.361 1.00 0.00 N ATOM 0 H ASN A 24 -10.972 0.885 2.359 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.742 1.476 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.014 -0.766 3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.447 -0.589 5.683 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.876 -2.564 3.141 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.231 -2.045 2.760 1.00 0.00 H new ATOM 325 N LYS A 25 -9.480 2.240 5.948 1.00 0.00 N ATOM 326 CA LYS A 25 -8.260 2.893 6.330 1.00 0.00 C ATOM 327 C LYS A 25 -7.243 1.837 6.739 1.00 0.00 C ATOM 328 O LYS A 25 -7.507 1.038 7.643 1.00 0.00 O ATOM 329 CB LYS A 25 -8.537 3.802 7.509 1.00 0.00 C ATOM 330 CG LYS A 25 -9.544 4.900 7.221 1.00 0.00 C ATOM 331 CD LYS A 25 -9.880 5.675 8.481 1.00 0.00 C ATOM 332 CE LYS A 25 -8.669 6.424 9.020 1.00 0.00 C ATOM 333 NZ LYS A 25 -8.937 7.044 10.342 1.00 0.00 N ATOM 0 H LYS A 25 -10.158 2.147 6.704 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.871 3.478 5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.901 3.199 8.341 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.601 4.258 7.831 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.142 5.579 6.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.452 4.465 6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.682 6.383 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.252 4.989 9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.828 5.737 9.107 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.377 7.198 8.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.086 7.543 10.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.723 7.720 10.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.191 6.304 11.027 1.00 0.00 H new ATOM 347 N TYR A 26 -6.099 1.812 6.083 1.00 0.00 N ATOM 348 CA TYR A 26 -5.083 0.834 6.395 1.00 0.00 C ATOM 349 C TYR A 26 -3.924 1.482 7.118 1.00 0.00 C ATOM 350 O TYR A 26 -3.237 2.354 6.587 1.00 0.00 O ATOM 351 CB TYR A 26 -4.598 0.134 5.132 1.00 0.00 C ATOM 352 CG TYR A 26 -5.690 -0.585 4.386 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.640 0.112 3.664 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.777 -1.960 4.413 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.646 -0.542 2.994 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.777 -2.625 3.739 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.711 -1.911 3.030 1.00 0.00 C ATOM 358 OH TYR A 26 -8.721 -2.568 2.364 1.00 0.00 O ATOM 0 H TYR A 26 -5.853 2.458 5.333 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.525 0.085 7.052 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.141 0.870 4.471 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.820 -0.581 5.399 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.591 1.190 3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.048 -2.526 4.973 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.383 0.021 2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.826 -3.703 3.768 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.621 -3.535 2.490 1.00 0.00 H new ATOM 368 N GLU A 27 -3.733 1.045 8.338 1.00 0.00 N ATOM 369 CA GLU A 27 -2.680 1.545 9.202 1.00 0.00 C ATOM 370 C GLU A 27 -1.439 0.683 9.071 1.00 0.00 C ATOM 371 O GLU A 27 -0.336 1.089 9.430 1.00 0.00 O ATOM 372 CB GLU A 27 -3.206 1.543 10.626 1.00 0.00 C ATOM 373 CG GLU A 27 -4.427 2.429 10.811 1.00 0.00 C ATOM 374 CD GLU A 27 -5.314 1.992 11.955 1.00 0.00 C ATOM 375 OE1 GLU A 27 -5.065 0.917 12.532 1.00 0.00 O ATOM 376 OE2 GLU A 27 -6.277 2.718 12.264 1.00 0.00 O ATOM 0 H GLU A 27 -4.309 0.322 8.769 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.398 2.559 8.918 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.458 0.522 10.912 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.417 1.877 11.299 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.101 3.454 10.984 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.009 2.431 9.889 1.00 0.00 H new ATOM 383 N SER A 28 -1.640 -0.496 8.521 1.00 0.00 N ATOM 384 CA SER A 28 -0.576 -1.434 8.283 1.00 0.00 C ATOM 385 C SER A 28 -0.663 -1.897 6.838 1.00 0.00 C ATOM 386 O SER A 28 -1.535 -1.439 6.095 1.00 0.00 O ATOM 387 CB SER A 28 -0.717 -2.616 9.238 1.00 0.00 C ATOM 388 OG SER A 28 -2.076 -3.016 9.360 1.00 0.00 O ATOM 0 H SER A 28 -2.558 -0.829 8.225 1.00 0.00 H new ATOM 0 HA SER A 28 0.394 -0.968 8.457 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.119 -3.453 8.877 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.325 -2.344 10.218 1.00 0.00 H new ATOM 0 HG SER A 28 -2.139 -3.776 9.976 1.00 0.00 H new ATOM 394 N CYS A 29 0.212 -2.800 6.424 1.00 0.00 N ATOM 395 CA CYS A 29 0.159 -3.292 5.062 1.00 0.00 C ATOM 396 C CYS A 29 -1.116 -4.089 4.855 1.00 0.00 C ATOM 397 O CYS A 29 -1.791 -4.471 5.812 1.00 0.00 O ATOM 398 CB CYS A 29 1.375 -4.151 4.729 1.00 0.00 C ATOM 399 SG CYS A 29 2.967 -3.271 4.881 1.00 0.00 S ATOM 0 H CYS A 29 0.953 -3.199 7.001 1.00 0.00 H new ATOM 0 HA CYS A 29 0.166 -2.433 4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.386 -5.019 5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.274 -4.526 3.711 1.00 0.00 H new ATOM 404 N THR A 30 -1.438 -4.334 3.611 1.00 0.00 N ATOM 405 CA THR A 30 -2.638 -5.075 3.274 1.00 0.00 C ATOM 406 C THR A 30 -2.368 -6.015 2.121 1.00 0.00 C ATOM 407 O THR A 30 -1.375 -5.885 1.419 1.00 0.00 O ATOM 408 CB THR A 30 -3.768 -4.116 2.867 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.961 -4.832 2.618 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.447 -3.322 1.616 1.00 0.00 C ATOM 0 H THR A 30 -0.887 -4.032 2.808 1.00 0.00 H new ATOM 0 HA THR A 30 -2.938 -5.643 4.154 1.00 0.00 H new ATOM 0 HB THR A 30 -3.885 -3.427 3.703 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.732 -4.244 2.761 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.282 -2.663 1.379 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.550 -2.725 1.784 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.277 -4.006 0.784 1.00 0.00 H new ATOM 418 N SER A 31 -3.297 -6.911 1.894 1.00 0.00 N ATOM 419 CA SER A 31 -3.224 -7.831 0.788 1.00 0.00 C ATOM 420 C SER A 31 -4.477 -7.625 -0.053 1.00 0.00 C ATOM 421 O SER A 31 -4.886 -8.480 -0.838 1.00 0.00 O ATOM 422 CB SER A 31 -3.088 -9.269 1.293 1.00 0.00 C ATOM 423 OG SER A 31 -4.032 -9.557 2.313 1.00 0.00 O ATOM 0 H SER A 31 -4.128 -7.022 2.474 1.00 0.00 H new ATOM 0 HA SER A 31 -2.342 -7.645 0.175 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.226 -9.961 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.079 -9.427 1.675 1.00 0.00 H new ATOM 0 HG SER A 31 -3.919 -10.484 2.612 1.00 0.00 H new ATOM 429 N ALA A 32 -5.077 -6.448 0.157 1.00 0.00 N ATOM 430 CA ALA A 32 -6.294 -6.028 -0.522 1.00 0.00 C ATOM 431 C ALA A 32 -6.084 -5.936 -2.018 1.00 0.00 C ATOM 432 O ALA A 32 -5.047 -5.482 -2.481 1.00 0.00 O ATOM 433 CB ALA A 32 -6.745 -4.674 0.025 1.00 0.00 C ATOM 0 H ALA A 32 -4.720 -5.755 0.815 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.066 -6.775 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.656 -4.361 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.938 -4.760 1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.962 -3.934 -0.144 1.00 0.00 H new ATOM 439 N GLY A 33 -7.072 -6.375 -2.772 1.00 0.00 N ATOM 440 CA GLY A 33 -6.966 -6.334 -4.212 1.00 0.00 C ATOM 441 C GLY A 33 -6.065 -7.424 -4.755 1.00 0.00 C ATOM 442 O GLY A 33 -5.905 -7.549 -5.970 1.00 0.00 O ATOM 0 H GLY A 33 -7.947 -6.759 -2.415 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.959 -6.435 -4.650 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.580 -5.361 -4.518 1.00 0.00 H new ATOM 446 N ARG A 34 -5.462 -8.212 -3.866 1.00 0.00 N ATOM 447 CA ARG A 34 -4.581 -9.279 -4.285 1.00 0.00 C ATOM 448 C ARG A 34 -5.144 -10.633 -3.875 1.00 0.00 C ATOM 449 O ARG A 34 -5.674 -10.790 -2.772 1.00 0.00 O ATOM 450 CB ARG A 34 -3.192 -9.106 -3.676 1.00 0.00 C ATOM 451 CG ARG A 34 -2.597 -7.716 -3.844 1.00 0.00 C ATOM 452 CD ARG A 34 -1.078 -7.763 -3.818 1.00 0.00 C ATOM 453 NE ARG A 34 -0.539 -8.632 -4.861 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.539 -8.332 -6.162 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.072 -7.189 -6.581 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.025 -9.182 -7.036 1.00 0.00 N ATOM 0 H ARG A 34 -5.573 -8.125 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.503 -9.236 -5.371 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.244 -9.339 -2.612 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.518 -9.833 -4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.934 -7.284 -4.786 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.957 -7.064 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.682 -6.755 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.743 -8.116 -2.843 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.137 -9.525 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.481 -6.540 -5.909 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.072 -6.960 -7.575 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.371 -10.066 -6.716 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.025 -8.953 -8.030 1.00 0.00 H new ATOM 500 N LYS A 38 1.288 -11.816 -1.744 1.00 0.00 N ATOM 501 CA LYS A 38 2.143 -10.663 -1.528 1.00 0.00 C ATOM 502 C LYS A 38 1.359 -9.490 -0.950 1.00 0.00 C ATOM 503 O LYS A 38 0.429 -8.986 -1.578 1.00 0.00 O ATOM 504 CB LYS A 38 2.775 -10.238 -2.857 1.00 0.00 C ATOM 505 CG LYS A 38 3.566 -11.329 -3.574 1.00 0.00 C ATOM 506 CD LYS A 38 2.693 -12.431 -4.160 1.00 0.00 C ATOM 507 CE LYS A 38 3.496 -13.341 -5.074 1.00 0.00 C ATOM 508 NZ LYS A 38 3.995 -12.621 -6.276 1.00 0.00 N ATOM 0 HA LYS A 38 2.917 -10.946 -0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.986 -9.887 -3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.437 -9.392 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.150 -10.876 -4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.274 -11.772 -2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.253 -13.018 -3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.868 -11.987 -4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.340 -13.755 -4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.876 -14.181 -5.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.232 -13.309 -7.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.258 -11.975 -6.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.844 -12.075 -6.026 1.00 0.00 H new ATOM 522 N MET A 39 1.740 -9.031 0.235 1.00 0.00 N ATOM 523 CA MET A 39 1.064 -7.904 0.841 1.00 0.00 C ATOM 524 C MET A 39 1.721 -6.615 0.363 1.00 0.00 C ATOM 525 O MET A 39 2.909 -6.596 0.059 1.00 0.00 O ATOM 526 CB MET A 39 1.116 -8.003 2.361 1.00 0.00 C ATOM 527 CG MET A 39 0.557 -9.305 2.915 1.00 0.00 C ATOM 528 SD MET A 39 0.633 -9.367 4.714 1.00 0.00 S ATOM 529 CE MET A 39 -0.161 -10.939 5.036 1.00 0.00 C ATOM 0 H MET A 39 2.505 -9.420 0.786 1.00 0.00 H new ATOM 0 HA MET A 39 0.015 -7.907 0.543 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.151 -7.896 2.687 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.559 -7.169 2.789 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.478 -9.421 2.593 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.116 -10.144 2.500 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.189 -11.119 6.111 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.178 -10.920 4.644 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.400 -11.737 4.549 1.00 0.00 H new ATOM 539 N TRP A 40 0.950 -5.542 0.274 1.00 0.00 N ATOM 540 CA TRP A 40 1.470 -4.267 -0.193 1.00 0.00 C ATOM 541 C TRP A 40 1.063 -3.118 0.736 1.00 0.00 C ATOM 542 O TRP A 40 0.600 -3.338 1.855 1.00 0.00 O ATOM 543 CB TRP A 40 0.969 -3.990 -1.617 1.00 0.00 C ATOM 544 CG TRP A 40 -0.525 -4.001 -1.725 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.363 -5.082 -1.650 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.369 -2.862 -1.893 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.663 -4.674 -1.770 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.693 -3.320 -1.917 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.130 -1.496 -2.029 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.773 -2.463 -2.065 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.203 -0.646 -2.175 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.507 -1.131 -2.186 1.00 0.00 C ATOM 0 H TRP A 40 -0.040 -5.529 0.520 1.00 0.00 H new ATOM 0 HA TRP A 40 2.558 -4.328 -0.192 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.344 -3.021 -1.946 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.382 -4.738 -2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.044 -6.105 -1.516 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.479 -5.286 -1.752 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.121 -1.111 -2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.786 -2.836 -2.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.030 0.415 -2.283 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.327 -0.437 -2.293 1.00 0.00 H new ATOM 563 N CYS A 41 1.247 -1.898 0.248 1.00 0.00 N ATOM 564 CA CYS A 41 0.920 -0.678 0.975 1.00 0.00 C ATOM 565 C CYS A 41 0.709 0.447 -0.032 1.00 0.00 C ATOM 566 O CYS A 41 1.346 0.454 -1.084 1.00 0.00 O ATOM 567 CB CYS A 41 2.073 -0.287 1.915 1.00 0.00 C ATOM 568 SG CYS A 41 3.639 0.038 1.029 1.00 0.00 S ATOM 0 H CYS A 41 1.634 -1.725 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 41 0.019 -0.845 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.790 0.602 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.231 -1.086 2.639 1.00 0.00 H new ATOM 573 N ALA A 42 -0.149 1.404 0.269 1.00 0.00 N ATOM 574 CA ALA A 42 -0.343 2.507 -0.657 1.00 0.00 C ATOM 575 C ALA A 42 0.713 3.555 -0.399 1.00 0.00 C ATOM 576 O ALA A 42 1.181 3.710 0.728 1.00 0.00 O ATOM 577 CB ALA A 42 -1.725 3.113 -0.540 1.00 0.00 C ATOM 0 H ALA A 42 -0.708 1.443 1.121 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.251 2.122 -1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.824 3.933 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.475 2.353 -0.757 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.872 3.490 0.472 1.00 0.00 H new ATOM 583 N THR A 43 1.106 4.258 -1.435 1.00 0.00 N ATOM 584 CA THR A 43 2.125 5.275 -1.306 1.00 0.00 C ATOM 585 C THR A 43 1.493 6.661 -1.281 1.00 0.00 C ATOM 586 O THR A 43 2.177 7.682 -1.384 1.00 0.00 O ATOM 587 CB THR A 43 3.116 5.108 -2.446 1.00 0.00 C ATOM 588 OG1 THR A 43 2.473 5.277 -3.698 1.00 0.00 O ATOM 589 CG2 THR A 43 3.745 3.731 -2.438 1.00 0.00 C ATOM 0 H THR A 43 0.735 4.145 -2.379 1.00 0.00 H new ATOM 0 HA THR A 43 2.661 5.165 -0.363 1.00 0.00 H new ATOM 0 HB THR A 43 3.886 5.867 -2.304 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.127 5.167 -4.419 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.448 3.647 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.273 3.578 -1.497 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.967 2.975 -2.544 1.00 0.00 H new ATOM 597 N THR A 44 0.178 6.677 -1.109 1.00 0.00 N ATOM 598 CA THR A 44 -0.587 7.907 -1.032 1.00 0.00 C ATOM 599 C THR A 44 -1.587 7.798 0.113 1.00 0.00 C ATOM 600 O THR A 44 -1.982 6.690 0.483 1.00 0.00 O ATOM 601 CB THR A 44 -1.313 8.171 -2.361 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.175 7.092 -2.686 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.376 8.362 -3.532 1.00 0.00 C ATOM 0 H THR A 44 -0.387 5.832 -1.019 1.00 0.00 H new ATOM 0 HA THR A 44 0.086 8.744 -0.846 1.00 0.00 H new ATOM 0 HB THR A 44 -1.869 9.095 -2.202 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.107 7.392 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.956 8.544 -4.437 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.276 9.215 -3.341 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.229 7.465 -3.664 1.00 0.00 H new ATOM 611 N ALA A 45 -1.986 8.935 0.680 1.00 0.00 N ATOM 612 CA ALA A 45 -2.936 8.937 1.793 1.00 0.00 C ATOM 613 C ALA A 45 -4.248 8.288 1.388 1.00 0.00 C ATOM 614 O ALA A 45 -4.775 7.424 2.089 1.00 0.00 O ATOM 615 CB ALA A 45 -3.173 10.352 2.298 1.00 0.00 C ATOM 0 H ALA A 45 -1.670 9.861 0.391 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.504 8.352 2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.882 10.329 3.125 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.230 10.779 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.576 10.964 1.491 1.00 0.00 H new ATOM 621 N ASN A 46 -4.758 8.686 0.240 1.00 0.00 N ATOM 622 CA ASN A 46 -5.986 8.123 -0.271 1.00 0.00 C ATOM 623 C ASN A 46 -5.678 7.362 -1.545 1.00 0.00 C ATOM 624 O ASN A 46 -5.357 7.955 -2.576 1.00 0.00 O ATOM 625 CB ASN A 46 -7.027 9.213 -0.521 1.00 0.00 C ATOM 626 CG ASN A 46 -8.362 8.645 -0.932 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.531 8.160 -2.047 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.312 8.671 -0.014 1.00 0.00 N ATOM 0 H ASN A 46 -4.338 9.399 -0.356 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.408 7.441 0.467 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.151 9.809 0.384 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.666 9.886 -1.299 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.230 8.278 -0.219 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.127 9.084 0.900 1.00 0.00 H new ATOM 635 N TYR A 47 -5.743 6.045 -1.461 1.00 0.00 N ATOM 636 CA TYR A 47 -5.445 5.198 -2.603 1.00 0.00 C ATOM 637 C TYR A 47 -6.574 5.241 -3.624 1.00 0.00 C ATOM 638 O TYR A 47 -6.321 5.184 -4.814 1.00 0.00 O ATOM 639 CB TYR A 47 -5.185 3.762 -2.148 1.00 0.00 C ATOM 640 CG TYR A 47 -4.676 2.860 -3.248 1.00 0.00 C ATOM 641 CD1 TYR A 47 -5.525 2.331 -4.212 1.00 0.00 C ATOM 642 CD2 TYR A 47 -3.332 2.547 -3.326 1.00 0.00 C ATOM 643 CE1 TYR A 47 -5.041 1.516 -5.216 1.00 0.00 C ATOM 644 CE2 TYR A 47 -2.847 1.735 -4.320 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.705 1.222 -5.265 1.00 0.00 C ATOM 646 OH TYR A 47 -3.225 0.417 -6.269 1.00 0.00 O ATOM 0 H TYR A 47 -6.000 5.538 -0.614 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.544 5.579 -3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.459 3.774 -1.335 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.108 3.345 -1.746 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -6.580 2.561 -4.176 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.651 2.949 -2.591 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.713 1.113 -5.959 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.794 1.499 -4.360 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.249 0.498 -6.315 1.00 0.00 H new ATOM 656 N ASP A 48 -7.813 5.337 -3.150 1.00 0.00 N ATOM 657 CA ASP A 48 -8.982 5.386 -4.033 1.00 0.00 C ATOM 658 C ASP A 48 -8.812 6.404 -5.166 1.00 0.00 C ATOM 659 O ASP A 48 -9.310 6.200 -6.272 1.00 0.00 O ATOM 660 CB ASP A 48 -10.246 5.720 -3.239 1.00 0.00 C ATOM 661 CG ASP A 48 -10.800 4.523 -2.501 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.265 3.413 -2.682 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.787 4.686 -1.754 1.00 0.00 O ATOM 0 H ASP A 48 -8.037 5.383 -2.156 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.078 4.396 -4.479 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.023 6.512 -2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.006 6.108 -3.918 1.00 0.00 H new ATOM 668 N ASP A 49 -8.124 7.501 -4.884 1.00 0.00 N ATOM 669 CA ASP A 49 -7.908 8.544 -5.876 1.00 0.00 C ATOM 670 C ASP A 49 -6.619 8.339 -6.678 1.00 0.00 C ATOM 671 O ASP A 49 -6.658 8.178 -7.898 1.00 0.00 O ATOM 672 CB ASP A 49 -7.867 9.915 -5.197 1.00 0.00 C ATOM 673 CG ASP A 49 -9.225 10.362 -4.711 1.00 0.00 C ATOM 674 OD1 ASP A 49 -10.161 10.400 -5.532 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.355 10.682 -3.514 1.00 0.00 O ATOM 0 H ASP A 49 -7.705 7.692 -3.974 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.743 8.491 -6.574 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.177 9.878 -4.354 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.475 10.652 -5.898 1.00 0.00 H new ATOM 680 N ASP A 50 -5.483 8.405 -5.989 1.00 0.00 N ATOM 681 CA ASP A 50 -4.165 8.286 -6.629 1.00 0.00 C ATOM 682 C ASP A 50 -3.860 6.894 -7.168 1.00 0.00 C ATOM 683 O ASP A 50 -3.189 6.766 -8.192 1.00 0.00 O ATOM 684 CB ASP A 50 -3.072 8.689 -5.645 1.00 0.00 C ATOM 685 CG ASP A 50 -2.955 10.184 -5.491 1.00 0.00 C ATOM 686 OD1 ASP A 50 -2.644 10.857 -6.491 1.00 0.00 O ATOM 687 OD2 ASP A 50 -3.174 10.688 -4.372 1.00 0.00 O ATOM 0 H ASP A 50 -5.444 8.541 -4.979 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.189 8.957 -7.487 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.280 8.242 -4.673 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.117 8.286 -5.983 1.00 0.00 H new ATOM 692 N ARG A 51 -4.345 5.866 -6.480 1.00 0.00 N ATOM 693 CA ARG A 51 -4.133 4.476 -6.864 1.00 0.00 C ATOM 694 C ARG A 51 -2.670 4.154 -7.136 1.00 0.00 C ATOM 695 O ARG A 51 -2.331 3.465 -8.102 1.00 0.00 O ATOM 696 CB ARG A 51 -5.038 4.125 -8.033 1.00 0.00 C ATOM 697 CG ARG A 51 -6.471 4.459 -7.692 1.00 0.00 C ATOM 698 CD ARG A 51 -7.428 3.348 -8.030 1.00 0.00 C ATOM 699 NE ARG A 51 -7.687 3.246 -9.460 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.621 2.451 -9.980 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.389 1.722 -9.176 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.799 2.399 -11.290 1.00 0.00 N ATOM 0 H ARG A 51 -4.901 5.976 -5.632 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.405 3.844 -6.018 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.729 4.675 -8.922 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.949 3.064 -8.268 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.543 4.683 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.766 5.361 -8.228 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.023 2.402 -7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.369 3.512 -7.505 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.125 3.812 -10.095 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.262 1.773 -8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.105 1.112 -9.570 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.220 2.969 -11.906 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.515 1.789 -11.684 1.00 0.00 H new ATOM 716 N LYS A 52 -1.811 4.623 -6.242 1.00 0.00 N ATOM 717 CA LYS A 52 -0.389 4.361 -6.331 1.00 0.00 C ATOM 718 C LYS A 52 -0.006 3.446 -5.187 1.00 0.00 C ATOM 719 O LYS A 52 -0.259 3.748 -4.020 1.00 0.00 O ATOM 720 CB LYS A 52 0.397 5.668 -6.311 1.00 0.00 C ATOM 721 CG LYS A 52 0.169 6.492 -7.568 1.00 0.00 C ATOM 722 CD LYS A 52 0.098 7.983 -7.275 1.00 0.00 C ATOM 723 CE LYS A 52 -0.364 8.752 -8.505 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.655 10.180 -8.208 1.00 0.00 N ATOM 0 H LYS A 52 -2.082 5.192 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.147 3.869 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.106 6.252 -5.438 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.460 5.450 -6.209 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.975 6.301 -8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.757 6.173 -8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.589 8.164 -6.448 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.077 8.344 -6.961 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.405 8.694 -9.276 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.258 8.279 -8.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.108 10.621 -9.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.293 10.241 -7.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.233 10.678 -7.993 1.00 0.00 H new ATOM 738 N TRP A 53 0.511 2.284 -5.535 1.00 0.00 N ATOM 739 CA TRP A 53 0.819 1.276 -4.538 1.00 0.00 C ATOM 740 C TRP A 53 2.203 0.665 -4.678 1.00 0.00 C ATOM 741 O TRP A 53 2.928 0.901 -5.649 1.00 0.00 O ATOM 742 CB TRP A 53 -0.232 0.184 -4.650 1.00 0.00 C ATOM 743 CG TRP A 53 -0.189 -0.582 -5.928 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.401 -0.148 -7.206 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.091 -1.947 -6.012 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.260 -1.202 -8.080 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.046 -2.322 -7.358 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.382 -2.880 -5.046 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.286 -3.627 -7.767 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.619 -4.181 -5.437 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.573 -4.543 -6.792 1.00 0.00 C ATOM 0 H TRP A 53 0.726 2.015 -6.495 1.00 0.00 H new ATOM 0 HA TRP A 53 0.811 1.763 -3.563 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.107 -0.511 -3.820 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.219 0.634 -4.543 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.642 0.866 -7.487 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.366 -1.155 -9.093 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.424 -2.601 -4.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.248 -3.907 -8.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.843 -4.930 -4.692 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.769 -5.568 -7.072 1.00 0.00 H new ATOM 762 N GLY A 54 2.530 -0.146 -3.685 1.00 0.00 N ATOM 763 CA GLY A 54 3.791 -0.851 -3.628 1.00 0.00 C ATOM 764 C GLY A 54 3.746 -1.919 -2.561 1.00 0.00 C ATOM 765 O GLY A 54 3.126 -1.725 -1.528 1.00 0.00 O ATOM 0 H GLY A 54 1.918 -0.332 -2.890 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.007 -1.303 -4.596 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.598 -0.150 -3.417 1.00 0.00 H new ATOM 769 N PHE A 55 4.392 -3.040 -2.813 1.00 0.00 N ATOM 770 CA PHE A 55 4.440 -4.158 -1.881 1.00 0.00 C ATOM 771 C PHE A 55 5.005 -3.749 -0.521 1.00 0.00 C ATOM 772 O PHE A 55 5.754 -2.781 -0.403 1.00 0.00 O ATOM 773 CB PHE A 55 5.285 -5.283 -2.477 1.00 0.00 C ATOM 774 CG PHE A 55 4.620 -6.026 -3.603 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.304 -5.765 -3.958 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.306 -7.012 -4.291 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.693 -6.472 -4.976 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.696 -7.722 -5.306 1.00 0.00 C ATOM 779 CZ PHE A 55 3.389 -7.452 -5.649 1.00 0.00 C ATOM 0 H PHE A 55 4.905 -3.206 -3.679 1.00 0.00 H new ATOM 0 HA PHE A 55 3.418 -4.501 -1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.224 -4.864 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.535 -5.991 -1.687 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.751 -5.000 -3.433 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.331 -7.229 -4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.669 -6.256 -5.244 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.244 -8.490 -5.832 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.912 -8.007 -6.443 1.00 0.00 H new ATOM 789 N CYS A 56 4.625 -4.506 0.500 1.00 0.00 N ATOM 790 CA CYS A 56 5.060 -4.259 1.869 1.00 0.00 C ATOM 791 C CYS A 56 6.546 -4.573 2.017 1.00 0.00 C ATOM 792 O CYS A 56 7.043 -5.516 1.402 1.00 0.00 O ATOM 793 CB CYS A 56 4.232 -5.133 2.824 1.00 0.00 C ATOM 794 SG CYS A 56 4.377 -4.705 4.593 1.00 0.00 S ATOM 0 H CYS A 56 4.005 -5.310 0.402 1.00 0.00 H new ATOM 0 HA CYS A 56 4.908 -3.208 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.183 -5.066 2.535 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.533 -6.172 2.692 1.00 0.00 H new