USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 17 THR OG1 : rot 150:sc= -0.125 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.59 K(o=-0.49,f=-5.4!) USER MOD Set 1.3: A 36 ASN : amide:sc= 0.229 K(o=-0.49,f=-1.1) USER MOD Set 2.1: A 11 TYR OH : rot -132:sc= -4.05! USER MOD Set 2.2: A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -21:sc= 0.343 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.124 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.43) USER MOD Single : A 29 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.128) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.279 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.872 USER MOD Single : A 39 ASN : amide:sc=-0.00223 K(o=-0.0022,f=-0.67) USER MOD Single : A 44 SER OG : rot -100:sc= 0.329 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 47 THR OG1 : rot -50:sc= 0.249 USER MOD Single : A 49 THR OG1 : rot 9:sc= -1.32! USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -13.4! C(o=-13!,f=-22!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.796 5.032 -1.507 1.00 0.00 N ATOM 70 CA VAL A 6 5.146 3.595 -1.693 1.00 0.00 C ATOM 71 C VAL A 6 5.337 3.317 -3.186 1.00 0.00 C ATOM 72 O VAL A 6 4.936 4.097 -4.026 1.00 0.00 O ATOM 73 CB VAL A 6 4.021 2.713 -1.141 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.797 2.812 -2.053 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.492 1.256 -1.080 1.00 0.00 C ATOM 0 HA VAL A 6 6.068 3.369 -1.157 1.00 0.00 H new ATOM 0 HB VAL A 6 3.757 3.052 -0.139 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.998 2.184 -1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.458 3.847 -2.096 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.062 2.476 -3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.690 0.631 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.759 0.918 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.362 1.182 -0.428 1.00 0.00 H new ATOM 85 N ASP A 7 5.953 2.218 -3.524 1.00 0.00 N ATOM 86 CA ASP A 7 6.173 1.907 -4.965 1.00 0.00 C ATOM 87 C ASP A 7 5.207 0.810 -5.419 1.00 0.00 C ATOM 88 O ASP A 7 5.343 -0.340 -5.052 1.00 0.00 O ATOM 89 CB ASP A 7 7.613 1.428 -5.160 1.00 0.00 C ATOM 90 CG ASP A 7 7.909 1.291 -6.654 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.130 2.308 -7.291 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.912 0.170 -7.138 1.00 0.00 O ATOM 0 H ASP A 7 6.312 1.524 -2.868 1.00 0.00 H new ATOM 0 HA ASP A 7 5.996 2.804 -5.558 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.307 2.134 -4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.759 0.470 -4.660 1.00 0.00 H new ATOM 97 N CYS A 8 4.235 1.155 -6.222 1.00 0.00 N ATOM 98 CA CYS A 8 3.268 0.132 -6.708 1.00 0.00 C ATOM 99 C CYS A 8 3.160 0.220 -8.234 1.00 0.00 C ATOM 100 O CYS A 8 2.082 0.340 -8.781 1.00 0.00 O ATOM 101 CB CYS A 8 1.892 0.392 -6.092 1.00 0.00 C ATOM 102 SG CYS A 8 2.064 0.670 -4.312 1.00 0.00 S ATOM 0 H CYS A 8 4.070 2.103 -6.562 1.00 0.00 H new ATOM 0 HA CYS A 8 3.616 -0.860 -6.419 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.430 1.260 -6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.234 -0.458 -6.275 1.00 0.00 H new ATOM 107 N SER A 9 4.266 0.168 -8.926 1.00 0.00 N ATOM 108 CA SER A 9 4.217 0.260 -10.414 1.00 0.00 C ATOM 109 C SER A 9 4.087 -1.138 -11.022 1.00 0.00 C ATOM 110 O SER A 9 3.793 -1.293 -12.191 1.00 0.00 O ATOM 111 CB SER A 9 5.497 0.922 -10.925 1.00 0.00 C ATOM 112 OG SER A 9 5.475 0.947 -12.345 1.00 0.00 O ATOM 0 H SER A 9 5.199 0.066 -8.527 1.00 0.00 H new ATOM 0 HA SER A 9 3.353 0.857 -10.707 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.578 1.936 -10.533 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.370 0.373 -10.572 1.00 0.00 H new ATOM 0 HG SER A 9 4.853 0.265 -12.675 1.00 0.00 H new ATOM 118 N GLU A 10 4.302 -2.158 -10.241 1.00 0.00 N ATOM 119 CA GLU A 10 4.190 -3.545 -10.777 1.00 0.00 C ATOM 120 C GLU A 10 2.870 -4.163 -10.310 1.00 0.00 C ATOM 121 O GLU A 10 2.684 -5.362 -10.344 1.00 0.00 O ATOM 122 CB GLU A 10 5.360 -4.386 -10.264 1.00 0.00 C ATOM 123 CG GLU A 10 6.674 -3.802 -10.787 1.00 0.00 C ATOM 124 CD GLU A 10 7.345 -2.985 -9.681 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.628 -2.393 -8.892 1.00 0.00 O ATOM 126 OE2 GLU A 10 8.564 -2.965 -9.644 1.00 0.00 O ATOM 0 H GLU A 10 4.551 -2.093 -9.254 1.00 0.00 H new ATOM 0 HA GLU A 10 4.214 -3.519 -11.866 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.363 -4.398 -9.174 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.252 -5.419 -10.594 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.336 -4.604 -11.114 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.484 -3.171 -11.655 1.00 0.00 H new ATOM 133 N TYR A 11 1.958 -3.343 -9.867 1.00 0.00 N ATOM 134 CA TYR A 11 0.652 -3.846 -9.387 1.00 0.00 C ATOM 135 C TYR A 11 -0.373 -3.733 -10.525 1.00 0.00 C ATOM 136 O TYR A 11 -0.132 -3.058 -11.505 1.00 0.00 O ATOM 137 CB TYR A 11 0.255 -2.995 -8.176 1.00 0.00 C ATOM 138 CG TYR A 11 1.132 -3.401 -7.012 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.379 -2.794 -6.849 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.714 -4.392 -6.109 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.211 -3.167 -5.789 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.552 -4.768 -5.045 1.00 0.00 C ATOM 143 CZ TYR A 11 2.798 -4.154 -4.888 1.00 0.00 C ATOM 144 OH TYR A 11 3.621 -4.525 -3.847 1.00 0.00 O ATOM 0 H TYR A 11 2.070 -2.330 -9.819 1.00 0.00 H new ATOM 0 HA TYR A 11 0.699 -4.894 -9.089 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.382 -1.935 -8.397 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.796 -3.146 -7.932 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.702 -2.033 -7.544 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.249 -4.864 -6.232 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.173 -2.693 -5.666 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.234 -5.530 -4.350 1.00 0.00 H new ATOM 0 HH TYR A 11 3.677 -5.503 -3.806 1.00 0.00 H new ATOM 154 N PRO A 12 -1.467 -4.428 -10.376 1.00 0.00 N ATOM 155 CA PRO A 12 -1.750 -5.242 -9.186 1.00 0.00 C ATOM 156 C PRO A 12 -1.082 -6.617 -9.282 1.00 0.00 C ATOM 157 O PRO A 12 -1.119 -7.274 -10.303 1.00 0.00 O ATOM 158 CB PRO A 12 -3.279 -5.362 -9.195 1.00 0.00 C ATOM 159 CG PRO A 12 -3.732 -5.106 -10.657 1.00 0.00 C ATOM 160 CD PRO A 12 -2.529 -4.484 -11.396 1.00 0.00 C ATOM 0 HA PRO A 12 -1.365 -4.801 -8.267 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.593 -6.350 -8.859 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.729 -4.637 -8.517 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.040 -6.036 -11.135 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.591 -4.435 -10.683 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.229 -5.091 -12.250 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.767 -3.491 -11.778 1.00 0.00 H new ATOM 168 N LYS A 13 -0.473 -7.049 -8.210 1.00 0.00 N ATOM 169 CA LYS A 13 0.206 -8.376 -8.203 1.00 0.00 C ATOM 170 C LYS A 13 -0.697 -9.401 -7.505 1.00 0.00 C ATOM 171 O LYS A 13 -1.304 -9.096 -6.498 1.00 0.00 O ATOM 172 CB LYS A 13 1.519 -8.243 -7.433 1.00 0.00 C ATOM 173 CG LYS A 13 2.544 -7.499 -8.292 1.00 0.00 C ATOM 174 CD LYS A 13 3.866 -7.391 -7.531 1.00 0.00 C ATOM 175 CE LYS A 13 4.720 -8.627 -7.819 1.00 0.00 C ATOM 176 NZ LYS A 13 4.890 -9.416 -6.567 1.00 0.00 N ATOM 0 H LYS A 13 -0.417 -6.534 -7.331 1.00 0.00 H new ATOM 0 HA LYS A 13 0.404 -8.706 -9.223 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.352 -7.705 -6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.899 -9.230 -7.168 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.696 -8.027 -9.234 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.173 -6.505 -8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.399 -6.489 -7.832 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.677 -7.307 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.246 -9.239 -8.586 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.693 -8.327 -8.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.471 -10.256 -6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.360 -8.830 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.958 -9.714 -6.215 1.00 0.00 H new ATOM 190 N PRO A 14 -0.768 -10.590 -8.061 1.00 0.00 N ATOM 191 CA PRO A 14 -1.602 -11.673 -7.507 1.00 0.00 C ATOM 192 C PRO A 14 -0.898 -12.351 -6.329 1.00 0.00 C ATOM 193 O PRO A 14 -1.288 -13.410 -5.880 1.00 0.00 O ATOM 194 CB PRO A 14 -1.765 -12.634 -8.685 1.00 0.00 C ATOM 195 CG PRO A 14 -0.586 -12.355 -9.646 1.00 0.00 C ATOM 196 CD PRO A 14 -0.043 -10.958 -9.298 1.00 0.00 C ATOM 0 HA PRO A 14 -2.557 -11.323 -7.116 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.752 -13.670 -8.345 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.720 -12.475 -9.186 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.192 -13.110 -9.532 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.917 -12.393 -10.684 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.035 -10.977 -9.138 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.234 -10.245 -10.100 1.00 0.00 H new ATOM 204 N ALA A 15 0.128 -11.734 -5.824 1.00 0.00 N ATOM 205 CA ALA A 15 0.867 -12.312 -4.667 1.00 0.00 C ATOM 206 C ALA A 15 1.390 -11.162 -3.801 1.00 0.00 C ATOM 207 O ALA A 15 1.943 -10.203 -4.302 1.00 0.00 O ATOM 208 CB ALA A 15 2.039 -13.156 -5.175 1.00 0.00 C ATOM 0 H ALA A 15 0.492 -10.844 -6.165 1.00 0.00 H new ATOM 0 HA ALA A 15 0.206 -12.948 -4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.578 -13.578 -4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.661 -13.963 -5.802 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.713 -12.529 -5.758 1.00 0.00 H new ATOM 214 N CYS A 16 1.211 -11.237 -2.512 1.00 0.00 N ATOM 215 CA CYS A 16 1.689 -10.131 -1.635 1.00 0.00 C ATOM 216 C CYS A 16 2.974 -10.542 -0.918 1.00 0.00 C ATOM 217 O CYS A 16 3.166 -11.691 -0.571 1.00 0.00 O ATOM 218 CB CYS A 16 0.613 -9.796 -0.600 1.00 0.00 C ATOM 219 SG CYS A 16 -0.804 -9.039 -1.433 1.00 0.00 S ATOM 0 H CYS A 16 0.757 -12.012 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 16 1.891 -9.255 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.301 -10.700 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.014 -9.115 0.151 1.00 0.00 H new ATOM 224 N THR A 17 3.852 -9.604 -0.685 1.00 0.00 N ATOM 225 CA THR A 17 5.124 -9.927 0.018 1.00 0.00 C ATOM 226 C THR A 17 4.796 -10.586 1.358 1.00 0.00 C ATOM 227 O THR A 17 3.676 -10.991 1.601 1.00 0.00 O ATOM 228 CB THR A 17 5.911 -8.635 0.262 1.00 0.00 C ATOM 229 OG1 THR A 17 5.021 -7.527 0.219 1.00 0.00 O ATOM 230 CG2 THR A 17 6.981 -8.474 -0.819 1.00 0.00 C ATOM 0 H THR A 17 3.742 -8.626 -0.952 1.00 0.00 H new ATOM 0 HA THR A 17 5.723 -10.605 -0.590 1.00 0.00 H new ATOM 0 HB THR A 17 6.391 -8.680 1.240 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.353 -6.818 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.540 -7.555 -0.644 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.662 -9.324 -0.786 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.505 -8.428 -1.798 1.00 0.00 H new ATOM 238 N LEU A 18 5.756 -10.695 2.234 1.00 0.00 N ATOM 239 CA LEU A 18 5.476 -11.325 3.553 1.00 0.00 C ATOM 240 C LEU A 18 5.918 -10.381 4.674 1.00 0.00 C ATOM 241 O LEU A 18 5.269 -10.276 5.695 1.00 0.00 O ATOM 242 CB LEU A 18 6.220 -12.660 3.665 1.00 0.00 C ATOM 243 CG LEU A 18 7.711 -12.454 3.394 1.00 0.00 C ATOM 244 CD1 LEU A 18 8.443 -12.209 4.715 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.279 -13.707 2.722 1.00 0.00 C ATOM 0 H LEU A 18 6.715 -10.377 2.095 1.00 0.00 H new ATOM 0 HA LEU A 18 4.406 -11.513 3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.078 -13.082 4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.808 -13.376 2.953 1.00 0.00 H new ATOM 0 HG LEU A 18 7.847 -11.593 2.740 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.505 -12.062 4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.036 -11.320 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.310 -13.070 5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.342 -13.565 2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.142 -14.566 3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.758 -13.883 1.781 1.00 0.00 H new ATOM 257 N GLU A 19 7.007 -9.685 4.491 1.00 0.00 N ATOM 258 CA GLU A 19 7.466 -8.748 5.537 1.00 0.00 C ATOM 259 C GLU A 19 6.296 -7.859 5.929 1.00 0.00 C ATOM 260 O GLU A 19 5.531 -7.408 5.099 1.00 0.00 O ATOM 261 CB GLU A 19 8.617 -7.891 5.000 1.00 0.00 C ATOM 262 CG GLU A 19 8.149 -7.102 3.774 1.00 0.00 C ATOM 263 CD GLU A 19 8.546 -7.853 2.502 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.296 -8.810 2.612 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.093 -7.459 1.439 1.00 0.00 O ATOM 0 H GLU A 19 7.595 -9.730 3.659 1.00 0.00 H new ATOM 0 HA GLU A 19 7.823 -9.301 6.406 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.964 -7.206 5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.462 -8.526 4.734 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.068 -6.966 3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.595 -6.108 3.776 1.00 0.00 H new ATOM 272 N TYR A 20 6.134 -7.624 7.186 1.00 0.00 N ATOM 273 CA TYR A 20 4.992 -6.781 7.632 1.00 0.00 C ATOM 274 C TYR A 20 5.312 -5.307 7.433 1.00 0.00 C ATOM 275 O TYR A 20 6.267 -4.772 7.962 1.00 0.00 O ATOM 276 CB TYR A 20 4.678 -7.048 9.096 1.00 0.00 C ATOM 277 CG TYR A 20 3.348 -6.424 9.446 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.255 -6.570 8.579 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.203 -5.704 10.637 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.022 -5.996 8.903 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.968 -5.129 10.961 1.00 0.00 C ATOM 282 CZ TYR A 20 0.878 -5.274 10.094 1.00 0.00 C ATOM 283 OH TYR A 20 -0.339 -4.707 10.415 1.00 0.00 O ATOM 0 H TYR A 20 6.737 -7.974 7.930 1.00 0.00 H new ATOM 0 HA TYR A 20 4.120 -7.037 7.031 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.649 -8.121 9.283 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.464 -6.635 9.729 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.366 -7.126 7.660 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.043 -5.592 11.306 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.181 -6.109 8.235 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.856 -4.573 11.880 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.267 -4.243 11.275 1.00 0.00 H new ATOM 293 N ARG A 21 4.496 -4.658 6.666 1.00 0.00 N ATOM 294 CA ARG A 21 4.677 -3.204 6.381 1.00 0.00 C ATOM 295 C ARG A 21 3.290 -2.591 6.174 1.00 0.00 C ATOM 296 O ARG A 21 2.916 -2.275 5.063 1.00 0.00 O ATOM 297 CB ARG A 21 5.494 -3.018 5.093 1.00 0.00 C ATOM 298 CG ARG A 21 6.864 -3.690 5.221 1.00 0.00 C ATOM 299 CD ARG A 21 7.861 -2.710 5.842 1.00 0.00 C ATOM 300 NE ARG A 21 8.741 -2.155 4.773 1.00 0.00 N ATOM 301 CZ ARG A 21 9.758 -1.402 5.093 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.571 -0.147 5.397 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.964 -1.903 5.103 1.00 0.00 N ATOM 0 H ARG A 21 3.687 -5.079 6.209 1.00 0.00 H new ATOM 0 HA ARG A 21 5.201 -2.726 7.208 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.952 -3.443 4.248 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.622 -1.955 4.888 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.785 -4.584 5.839 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.216 -4.010 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.329 -1.903 6.346 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.462 -3.216 6.597 1.00 0.00 H new ATOM 0 HE ARG A 21 8.548 -2.364 3.793 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.630 0.246 5.385 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.366 0.441 5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.111 -2.883 4.861 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.759 -1.314 5.353 1.00 0.00 H new ATOM 317 N PRO A 22 2.559 -2.457 7.244 1.00 0.00 N ATOM 318 CA PRO A 22 1.187 -1.928 7.191 1.00 0.00 C ATOM 319 C PRO A 22 1.161 -0.474 6.751 1.00 0.00 C ATOM 320 O PRO A 22 1.645 0.398 7.437 1.00 0.00 O ATOM 321 CB PRO A 22 0.672 -2.096 8.623 1.00 0.00 C ATOM 322 CG PRO A 22 1.924 -2.216 9.516 1.00 0.00 C ATOM 323 CD PRO A 22 3.038 -2.770 8.606 1.00 0.00 C ATOM 0 HA PRO A 22 0.568 -2.450 6.462 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.061 -1.243 8.920 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.045 -2.983 8.710 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.203 -1.247 9.930 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.740 -2.882 10.359 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.998 -2.296 8.813 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.175 -3.842 8.747 1.00 0.00 H new ATOM 331 N LEU A 23 0.593 -0.207 5.607 1.00 0.00 N ATOM 332 CA LEU A 23 0.524 1.190 5.130 1.00 0.00 C ATOM 333 C LEU A 23 -0.926 1.653 5.210 1.00 0.00 C ATOM 334 O LEU A 23 -1.844 0.916 4.900 1.00 0.00 O ATOM 335 CB LEU A 23 1.025 1.252 3.695 1.00 0.00 C ATOM 336 CG LEU A 23 2.248 0.348 3.570 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.988 -0.716 2.514 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.453 1.183 3.166 1.00 0.00 C ATOM 0 H LEU A 23 0.175 -0.901 4.987 1.00 0.00 H new ATOM 0 HA LEU A 23 1.147 1.840 5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.244 0.930 3.007 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.282 2.277 3.428 1.00 0.00 H new ATOM 0 HG LEU A 23 2.444 -0.134 4.528 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.862 -1.361 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.124 -1.313 2.804 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.792 -0.237 1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.328 0.539 3.076 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.257 1.665 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.639 1.944 3.924 1.00 0.00 H new ATOM 350 N CYS A 24 -1.140 2.856 5.644 1.00 0.00 N ATOM 351 CA CYS A 24 -2.534 3.365 5.767 1.00 0.00 C ATOM 352 C CYS A 24 -2.951 4.020 4.443 1.00 0.00 C ATOM 353 O CYS A 24 -2.135 4.291 3.586 1.00 0.00 O ATOM 354 CB CYS A 24 -2.584 4.366 6.932 1.00 0.00 C ATOM 355 SG CYS A 24 -3.966 5.526 6.751 1.00 0.00 S ATOM 0 H CYS A 24 -0.411 3.514 5.921 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.231 2.553 5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.682 3.826 7.874 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.646 4.920 6.978 1.00 0.00 H new ATOM 360 N GLY A 25 -4.222 4.251 4.269 1.00 0.00 N ATOM 361 CA GLY A 25 -4.724 4.866 3.007 1.00 0.00 C ATOM 362 C GLY A 25 -5.587 6.080 3.324 1.00 0.00 C ATOM 363 O GLY A 25 -5.952 6.314 4.457 1.00 0.00 O ATOM 0 H GLY A 25 -4.945 4.037 4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.884 5.161 2.378 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.304 4.135 2.443 1.00 0.00 H new ATOM 367 N SER A 26 -5.912 6.860 2.330 1.00 0.00 N ATOM 368 CA SER A 26 -6.755 8.061 2.583 1.00 0.00 C ATOM 369 C SER A 26 -8.151 7.604 3.011 1.00 0.00 C ATOM 370 O SER A 26 -8.861 8.302 3.706 1.00 0.00 O ATOM 371 CB SER A 26 -6.857 8.905 1.311 1.00 0.00 C ATOM 372 OG SER A 26 -7.744 9.993 1.538 1.00 0.00 O ATOM 0 H SER A 26 -5.632 6.719 1.359 1.00 0.00 H new ATOM 0 HA SER A 26 -6.304 8.665 3.370 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.872 9.277 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.217 8.294 0.483 1.00 0.00 H new ATOM 0 HG SER A 26 -7.810 10.536 0.725 1.00 0.00 H new ATOM 378 N ASP A 27 -8.545 6.428 2.604 1.00 0.00 N ATOM 379 CA ASP A 27 -9.891 5.914 2.991 1.00 0.00 C ATOM 380 C ASP A 27 -9.935 5.696 4.509 1.00 0.00 C ATOM 381 O ASP A 27 -10.983 5.481 5.084 1.00 0.00 O ATOM 382 CB ASP A 27 -10.166 4.593 2.267 1.00 0.00 C ATOM 383 CG ASP A 27 -8.883 3.763 2.197 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.992 4.018 2.991 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.814 2.886 1.351 1.00 0.00 O ATOM 0 H ASP A 27 -7.993 5.800 2.020 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.654 6.640 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.942 4.035 2.791 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.538 4.790 1.261 1.00 0.00 H new ATOM 390 N ASN A 28 -8.797 5.766 5.154 1.00 0.00 N ATOM 391 CA ASN A 28 -8.733 5.585 6.636 1.00 0.00 C ATOM 392 C ASN A 28 -8.636 4.100 6.998 1.00 0.00 C ATOM 393 O ASN A 28 -9.078 3.682 8.050 1.00 0.00 O ATOM 394 CB ASN A 28 -9.974 6.192 7.294 1.00 0.00 C ATOM 395 CG ASN A 28 -9.576 6.829 8.627 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.256 6.137 9.574 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.578 8.129 8.740 1.00 0.00 N ATOM 0 H ASN A 28 -7.897 5.944 4.709 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.842 6.094 7.003 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.419 6.940 6.638 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.728 5.422 7.456 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.311 8.565 9.623 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.846 8.710 7.945 1.00 0.00 H new ATOM 404 N LYS A 29 -8.053 3.298 6.148 1.00 0.00 N ATOM 405 CA LYS A 29 -7.922 1.849 6.467 1.00 0.00 C ATOM 406 C LYS A 29 -6.444 1.466 6.472 1.00 0.00 C ATOM 407 O LYS A 29 -5.577 2.287 6.255 1.00 0.00 O ATOM 408 CB LYS A 29 -8.667 0.994 5.434 1.00 0.00 C ATOM 409 CG LYS A 29 -9.127 1.852 4.260 1.00 0.00 C ATOM 410 CD LYS A 29 -10.218 1.114 3.483 1.00 0.00 C ATOM 411 CE LYS A 29 -11.506 1.088 4.311 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.619 1.686 3.522 1.00 0.00 N ATOM 0 H LYS A 29 -7.663 3.583 5.250 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.360 1.666 7.448 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.016 0.197 5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.528 0.516 5.902 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.507 2.808 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.284 2.071 3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.397 1.608 2.528 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.896 0.097 3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.752 0.063 4.587 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.365 1.643 5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.527 1.459 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.501 2.719 3.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.607 1.299 2.557 1.00 0.00 H new ATOM 426 N THR A 30 -6.152 0.222 6.723 1.00 0.00 N ATOM 427 CA THR A 30 -4.727 -0.219 6.749 1.00 0.00 C ATOM 428 C THR A 30 -4.498 -1.284 5.674 1.00 0.00 C ATOM 429 O THR A 30 -5.428 -1.854 5.138 1.00 0.00 O ATOM 430 CB THR A 30 -4.406 -0.817 8.125 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.508 0.194 9.115 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.986 -1.398 8.125 1.00 0.00 C ATOM 0 H THR A 30 -6.837 -0.510 6.912 1.00 0.00 H new ATOM 0 HA THR A 30 -4.081 0.637 6.557 1.00 0.00 H new ATOM 0 HB THR A 30 -5.116 -1.614 8.344 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.305 -0.188 9.994 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.766 -1.821 9.105 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.912 -2.179 7.368 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.269 -0.608 7.901 1.00 0.00 H new ATOM 440 N TYR A 31 -3.263 -1.572 5.377 1.00 0.00 N ATOM 441 CA TYR A 31 -2.952 -2.615 4.366 1.00 0.00 C ATOM 442 C TYR A 31 -1.782 -3.438 4.889 1.00 0.00 C ATOM 443 O TYR A 31 -0.683 -2.944 5.009 1.00 0.00 O ATOM 444 CB TYR A 31 -2.599 -1.978 3.015 1.00 0.00 C ATOM 445 CG TYR A 31 -3.861 -1.456 2.374 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.309 -0.162 2.663 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.586 -2.268 1.496 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.482 0.321 2.072 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.760 -1.785 0.904 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.208 -0.491 1.192 1.00 0.00 C ATOM 451 OH TYR A 31 -7.364 -0.016 0.610 1.00 0.00 O ATOM 0 H TYR A 31 -2.448 -1.124 5.797 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.823 -3.252 4.207 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.885 -1.167 3.156 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.123 -2.712 2.365 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.749 0.464 3.342 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.241 -3.267 1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.827 1.320 2.295 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.320 -2.411 0.225 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.301 0.956 0.504 1.00 0.00 H new ATOM 461 N GLY A 32 -2.037 -4.675 5.237 1.00 0.00 N ATOM 462 CA GLY A 32 -0.976 -5.560 5.811 1.00 0.00 C ATOM 463 C GLY A 32 0.422 -5.142 5.347 1.00 0.00 C ATOM 464 O GLY A 32 1.291 -4.876 6.155 1.00 0.00 O ATOM 0 H GLY A 32 -2.952 -5.116 5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.023 -5.526 6.899 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.164 -6.592 5.516 1.00 0.00 H new ATOM 468 N ASN A 33 0.658 -5.072 4.065 1.00 0.00 N ATOM 469 CA ASN A 33 2.015 -4.661 3.603 1.00 0.00 C ATOM 470 C ASN A 33 1.928 -3.877 2.303 1.00 0.00 C ATOM 471 O ASN A 33 0.865 -3.513 1.841 1.00 0.00 O ATOM 472 CB ASN A 33 2.915 -5.882 3.406 1.00 0.00 C ATOM 473 CG ASN A 33 2.313 -6.829 2.371 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.260 -6.568 1.826 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.949 -7.929 2.074 1.00 0.00 N ATOM 0 H ASN A 33 -0.017 -5.278 3.328 1.00 0.00 H new ATOM 0 HA ASN A 33 2.448 -4.023 4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.906 -5.562 3.082 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.042 -6.404 4.354 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.562 -8.571 1.383 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.834 -8.146 2.533 1.00 0.00 H new ATOM 482 N LYS A 34 3.058 -3.596 1.727 1.00 0.00 N ATOM 483 CA LYS A 34 3.086 -2.807 0.464 1.00 0.00 C ATOM 484 C LYS A 34 2.176 -3.442 -0.577 1.00 0.00 C ATOM 485 O LYS A 34 1.550 -2.753 -1.344 1.00 0.00 O ATOM 486 CB LYS A 34 4.515 -2.740 -0.074 1.00 0.00 C ATOM 487 CG LYS A 34 5.251 -4.038 0.262 1.00 0.00 C ATOM 488 CD LYS A 34 6.264 -4.353 -0.839 1.00 0.00 C ATOM 489 CE LYS A 34 5.524 -4.739 -2.120 1.00 0.00 C ATOM 490 NZ LYS A 34 6.464 -5.435 -3.044 1.00 0.00 N ATOM 0 H LYS A 34 3.973 -3.880 2.078 1.00 0.00 H new ATOM 0 HA LYS A 34 2.731 -1.798 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.501 -2.587 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.039 -1.890 0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.760 -3.942 1.221 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.539 -4.857 0.360 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.900 -3.487 -1.021 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.917 -5.167 -0.525 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.681 -5.388 -1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.117 -3.849 -2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.962 -5.698 -3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.255 -4.801 -3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.832 -6.292 -2.584 1.00 0.00 H new ATOM 504 N CYS A 35 2.093 -4.738 -0.632 1.00 0.00 N ATOM 505 CA CYS A 35 1.209 -5.359 -1.641 1.00 0.00 C ATOM 506 C CYS A 35 -0.231 -4.932 -1.368 1.00 0.00 C ATOM 507 O CYS A 35 -0.814 -4.189 -2.120 1.00 0.00 O ATOM 508 CB CYS A 35 1.308 -6.883 -1.562 1.00 0.00 C ATOM 509 SG CYS A 35 0.026 -7.622 -2.606 1.00 0.00 S ATOM 0 H CYS A 35 2.596 -5.387 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 35 1.515 -5.036 -2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.294 -7.212 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.188 -7.214 -0.530 1.00 0.00 H new ATOM 514 N ASN A 36 -0.807 -5.403 -0.299 1.00 0.00 N ATOM 515 CA ASN A 36 -2.218 -5.033 0.020 1.00 0.00 C ATOM 516 C ASN A 36 -2.454 -3.533 -0.214 1.00 0.00 C ATOM 517 O ASN A 36 -3.502 -3.132 -0.680 1.00 0.00 O ATOM 518 CB ASN A 36 -2.511 -5.369 1.485 1.00 0.00 C ATOM 519 CG ASN A 36 -2.676 -6.883 1.637 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.780 -7.388 1.641 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.615 -7.629 1.767 1.00 0.00 N ATOM 0 H ASN A 36 -0.362 -6.030 0.371 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.883 -5.597 -0.634 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.699 -5.015 2.120 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.417 -4.859 1.812 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.711 -8.639 1.872 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.688 -7.203 1.763 1.00 0.00 H new ATOM 528 N PHE A 37 -1.503 -2.700 0.116 1.00 0.00 N ATOM 529 CA PHE A 37 -1.696 -1.229 -0.077 1.00 0.00 C ATOM 530 C PHE A 37 -1.685 -0.882 -1.551 1.00 0.00 C ATOM 531 O PHE A 37 -2.427 -0.050 -2.035 1.00 0.00 O ATOM 532 CB PHE A 37 -0.561 -0.474 0.613 1.00 0.00 C ATOM 533 CG PHE A 37 -0.850 0.991 0.533 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.822 1.590 1.328 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.135 1.736 -0.391 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.078 2.963 1.193 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.377 3.105 -0.532 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.351 3.721 0.262 1.00 0.00 C ATOM 0 H PHE A 37 -0.602 -2.972 0.510 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.657 -0.945 0.352 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.475 -0.787 1.654 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.391 -0.699 0.133 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.376 1.002 2.045 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.613 1.256 -1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.833 3.435 1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.185 3.685 -1.250 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.543 4.779 0.158 1.00 0.00 H new ATOM 548 N CYS A 38 -0.819 -1.512 -2.238 1.00 0.00 N ATOM 549 CA CYS A 38 -0.661 -1.265 -3.700 1.00 0.00 C ATOM 550 C CYS A 38 -1.884 -1.771 -4.464 1.00 0.00 C ATOM 551 O CYS A 38 -2.286 -1.183 -5.441 1.00 0.00 O ATOM 552 CB CYS A 38 0.591 -1.980 -4.207 1.00 0.00 C ATOM 553 SG CYS A 38 2.067 -1.188 -3.519 1.00 0.00 S ATOM 0 H CYS A 38 -0.185 -2.213 -1.855 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.564 -0.192 -3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.563 -3.031 -3.919 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.624 -1.948 -5.296 1.00 0.00 H new ATOM 558 N ASN A 39 -2.484 -2.846 -4.036 1.00 0.00 N ATOM 559 CA ASN A 39 -3.676 -3.356 -4.749 1.00 0.00 C ATOM 560 C ASN A 39 -4.819 -2.374 -4.529 1.00 0.00 C ATOM 561 O ASN A 39 -5.734 -2.281 -5.319 1.00 0.00 O ATOM 562 CB ASN A 39 -4.044 -4.729 -4.194 1.00 0.00 C ATOM 563 CG ASN A 39 -3.380 -5.806 -5.041 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.656 -5.932 -6.218 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.512 -6.596 -4.488 1.00 0.00 N ATOM 0 H ASN A 39 -2.197 -3.390 -3.223 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.475 -3.453 -5.816 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.720 -4.814 -3.157 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.126 -4.859 -4.201 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.060 -7.324 -5.041 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.282 -6.489 -3.500 1.00 0.00 H new ATOM 572 N ALA A 40 -4.753 -1.615 -3.468 1.00 0.00 N ATOM 573 CA ALA A 40 -5.813 -0.607 -3.207 1.00 0.00 C ATOM 574 C ALA A 40 -5.477 0.632 -4.032 1.00 0.00 C ATOM 575 O ALA A 40 -6.335 1.414 -4.390 1.00 0.00 O ATOM 576 CB ALA A 40 -5.835 -0.248 -1.719 1.00 0.00 C ATOM 0 H ALA A 40 -4.009 -1.652 -2.772 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.793 -0.999 -3.480 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.614 0.491 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.038 -1.143 -1.132 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.868 0.164 -1.430 1.00 0.00 H new ATOM 582 N VAL A 41 -4.219 0.798 -4.345 1.00 0.00 N ATOM 583 CA VAL A 41 -3.783 1.962 -5.163 1.00 0.00 C ATOM 584 C VAL A 41 -4.049 1.655 -6.638 1.00 0.00 C ATOM 585 O VAL A 41 -4.250 2.540 -7.445 1.00 0.00 O ATOM 586 CB VAL A 41 -2.283 2.184 -4.963 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.790 3.267 -5.927 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.015 2.615 -3.519 1.00 0.00 C ATOM 0 H VAL A 41 -3.468 0.168 -4.064 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.331 2.855 -4.861 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.750 1.255 -5.165 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.721 3.423 -5.783 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.975 2.952 -6.954 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.322 4.198 -5.732 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.946 2.773 -3.379 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.549 3.542 -3.311 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.360 1.837 -2.837 1.00 0.00 H new ATOM 598 N VAL A 42 -4.045 0.397 -6.991 1.00 0.00 N ATOM 599 CA VAL A 42 -4.292 0.012 -8.410 1.00 0.00 C ATOM 600 C VAL A 42 -5.790 -0.185 -8.621 1.00 0.00 C ATOM 601 O VAL A 42 -6.292 -0.115 -9.725 1.00 0.00 O ATOM 602 CB VAL A 42 -3.555 -1.296 -8.726 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.062 -1.110 -8.488 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.066 -2.415 -7.818 1.00 0.00 C ATOM 0 H VAL A 42 -3.881 -0.383 -6.355 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.927 0.798 -9.070 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.735 -1.561 -9.768 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.539 -2.040 -8.713 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.686 -0.317 -9.135 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.891 -0.840 -7.446 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.538 -3.340 -8.048 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.891 -2.147 -6.776 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.134 -2.557 -7.981 1.00 0.00 H new ATOM 614 N GLU A 43 -6.504 -0.420 -7.561 1.00 0.00 N ATOM 615 CA GLU A 43 -7.972 -0.608 -7.675 1.00 0.00 C ATOM 616 C GLU A 43 -8.651 0.745 -7.504 1.00 0.00 C ATOM 617 O GLU A 43 -9.702 1.006 -8.057 1.00 0.00 O ATOM 618 CB GLU A 43 -8.479 -1.551 -6.579 1.00 0.00 C ATOM 619 CG GLU A 43 -7.989 -1.112 -5.219 1.00 0.00 C ATOM 620 CD GLU A 43 -9.115 -0.381 -4.486 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.121 -0.101 -5.115 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.951 -0.113 -3.307 1.00 0.00 O ATOM 0 H GLU A 43 -6.131 -0.490 -6.614 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.201 -1.038 -8.650 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.569 -1.572 -6.588 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.139 -2.567 -6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.665 -1.977 -4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.124 -0.457 -5.326 1.00 0.00 H new ATOM 629 N SER A 44 -8.058 1.604 -6.727 1.00 0.00 N ATOM 630 CA SER A 44 -8.661 2.942 -6.497 1.00 0.00 C ATOM 631 C SER A 44 -8.207 3.909 -7.589 1.00 0.00 C ATOM 632 O SER A 44 -8.572 5.068 -7.592 1.00 0.00 O ATOM 633 CB SER A 44 -8.222 3.474 -5.133 1.00 0.00 C ATOM 634 OG SER A 44 -6.807 3.609 -5.117 1.00 0.00 O ATOM 0 H SER A 44 -7.178 1.436 -6.240 1.00 0.00 H new ATOM 0 HA SER A 44 -9.747 2.854 -6.522 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.693 4.437 -4.936 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.543 2.794 -4.344 1.00 0.00 H new ATOM 0 HG SER A 44 -6.411 2.844 -4.651 1.00 0.00 H new ATOM 640 N ASN A 45 -7.403 3.450 -8.509 1.00 0.00 N ATOM 641 CA ASN A 45 -6.916 4.348 -9.590 1.00 0.00 C ATOM 642 C ASN A 45 -5.796 5.230 -9.032 1.00 0.00 C ATOM 643 O ASN A 45 -5.390 6.200 -9.641 1.00 0.00 O ATOM 644 CB ASN A 45 -8.062 5.237 -10.089 1.00 0.00 C ATOM 645 CG ASN A 45 -8.092 5.228 -11.617 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.075 5.398 -12.259 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.227 5.035 -12.233 1.00 0.00 N ATOM 0 H ASN A 45 -7.063 2.490 -8.557 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.544 3.749 -10.421 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.012 4.877 -9.695 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.931 6.256 -9.724 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.259 5.027 -13.252 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.082 4.892 -11.695 1.00 0.00 H new ATOM 654 N GLY A 46 -5.297 4.896 -7.872 1.00 0.00 N ATOM 655 CA GLY A 46 -4.206 5.705 -7.259 1.00 0.00 C ATOM 656 C GLY A 46 -4.805 6.895 -6.508 1.00 0.00 C ATOM 657 O GLY A 46 -4.116 7.838 -6.170 1.00 0.00 O ATOM 0 H GLY A 46 -5.600 4.093 -7.321 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.623 5.088 -6.576 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.523 6.057 -8.032 1.00 0.00 H new ATOM 661 N THR A 47 -6.079 6.851 -6.227 1.00 0.00 N ATOM 662 CA THR A 47 -6.715 7.972 -5.479 1.00 0.00 C ATOM 663 C THR A 47 -6.809 7.592 -3.999 1.00 0.00 C ATOM 664 O THR A 47 -7.449 8.262 -3.213 1.00 0.00 O ATOM 665 CB THR A 47 -8.116 8.236 -6.038 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.588 9.486 -5.553 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.066 7.124 -5.591 1.00 0.00 C ATOM 0 H THR A 47 -6.706 6.088 -6.483 1.00 0.00 H new ATOM 0 HA THR A 47 -6.115 8.876 -5.588 1.00 0.00 H new ATOM 0 HB THR A 47 -8.074 8.258 -7.127 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.481 9.521 -4.579 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.062 7.314 -5.990 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.704 6.165 -5.962 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.110 7.099 -4.502 1.00 0.00 H new ATOM 675 N LEU A 48 -6.170 6.519 -3.617 1.00 0.00 N ATOM 676 CA LEU A 48 -6.207 6.086 -2.194 1.00 0.00 C ATOM 677 C LEU A 48 -5.208 6.938 -1.405 1.00 0.00 C ATOM 678 O LEU A 48 -5.531 7.554 -0.417 1.00 0.00 O ATOM 679 CB LEU A 48 -5.853 4.579 -2.135 1.00 0.00 C ATOM 680 CG LEU A 48 -4.613 4.302 -1.265 1.00 0.00 C ATOM 681 CD1 LEU A 48 -4.911 4.659 0.190 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.251 2.819 -1.363 1.00 0.00 C ATOM 0 H LEU A 48 -5.621 5.921 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.195 6.223 -1.754 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.703 4.024 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.675 4.210 -3.145 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.779 4.909 -1.618 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.030 4.461 0.801 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.171 5.715 0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.745 4.056 0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.373 2.617 -0.749 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.088 2.216 -1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.034 2.565 -2.401 1.00 0.00 H new ATOM 694 N THR A 49 -4.005 6.968 -1.867 1.00 0.00 N ATOM 695 CA THR A 49 -2.933 7.753 -1.217 1.00 0.00 C ATOM 696 C THR A 49 -2.798 7.407 0.259 1.00 0.00 C ATOM 697 O THR A 49 -3.724 7.493 1.039 1.00 0.00 O ATOM 698 CB THR A 49 -3.209 9.236 -1.366 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.448 9.567 -0.750 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.247 9.579 -2.848 1.00 0.00 C ATOM 0 H THR A 49 -3.706 6.462 -2.701 1.00 0.00 H new ATOM 0 HA THR A 49 -1.995 7.500 -1.712 1.00 0.00 H new ATOM 0 HB THR A 49 -2.422 9.810 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.779 8.795 -0.246 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.445 10.644 -2.970 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.287 9.334 -3.303 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.036 9.005 -3.334 1.00 0.00 H new ATOM 708 N LEU A 50 -1.615 7.041 0.630 1.00 0.00 N ATOM 709 CA LEU A 50 -1.308 6.700 2.033 1.00 0.00 C ATOM 710 C LEU A 50 -1.314 7.992 2.852 1.00 0.00 C ATOM 711 O LEU A 50 -1.027 9.056 2.344 1.00 0.00 O ATOM 712 CB LEU A 50 0.086 6.063 2.041 1.00 0.00 C ATOM 713 CG LEU A 50 0.693 6.074 3.440 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.323 4.779 4.149 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.212 6.170 3.316 1.00 0.00 C ATOM 0 H LEU A 50 -0.820 6.962 -0.005 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.036 6.011 2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.021 5.037 1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.739 6.603 1.355 1.00 0.00 H new ATOM 0 HG LEU A 50 0.315 6.923 4.009 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.753 4.777 5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.762 4.700 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.713 3.931 3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.658 6.179 4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.586 5.312 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.477 7.088 2.791 1.00 0.00 H new ATOM 727 N SER A 51 -1.605 7.910 4.119 1.00 0.00 N ATOM 728 CA SER A 51 -1.588 9.138 4.958 1.00 0.00 C ATOM 729 C SER A 51 -0.362 9.049 5.858 1.00 0.00 C ATOM 730 O SER A 51 0.176 10.039 6.314 1.00 0.00 O ATOM 731 CB SER A 51 -2.843 9.223 5.837 1.00 0.00 C ATOM 732 OG SER A 51 -3.298 10.568 5.879 1.00 0.00 O ATOM 0 H SER A 51 -1.853 7.050 4.608 1.00 0.00 H new ATOM 0 HA SER A 51 -1.562 10.021 4.319 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.624 8.575 5.439 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.620 8.871 6.844 1.00 0.00 H new ATOM 0 HG SER A 51 -4.101 10.625 6.439 1.00 0.00 H new ATOM 738 N HIS A 52 0.075 7.848 6.111 1.00 0.00 N ATOM 739 CA HIS A 52 1.259 7.634 6.974 1.00 0.00 C ATOM 740 C HIS A 52 1.615 6.155 6.941 1.00 0.00 C ATOM 741 O HIS A 52 0.788 5.312 6.646 1.00 0.00 O ATOM 742 CB HIS A 52 0.915 8.018 8.407 1.00 0.00 C ATOM 743 CG HIS A 52 -0.184 7.113 8.891 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.143 6.502 10.135 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.344 6.675 8.296 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.244 5.735 10.244 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.010 5.808 9.155 1.00 0.00 N ATOM 0 H HIS A 52 -0.348 6.994 5.748 1.00 0.00 H new ATOM 0 HA HIS A 52 2.093 8.240 6.620 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.793 7.923 9.046 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.597 9.059 8.454 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.685 6.961 7.312 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.479 5.133 11.109 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.895 5.330 8.988 1.00 0.00 H new ATOM 755 N PHE A 53 2.828 5.823 7.251 1.00 0.00 N ATOM 756 CA PHE A 53 3.209 4.390 7.244 1.00 0.00 C ATOM 757 C PHE A 53 2.716 3.738 8.530 1.00 0.00 C ATOM 758 O PHE A 53 2.359 4.404 9.482 1.00 0.00 O ATOM 759 CB PHE A 53 4.723 4.260 7.133 1.00 0.00 C ATOM 760 CG PHE A 53 5.125 4.620 5.729 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.236 5.964 5.368 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.375 3.616 4.784 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.596 6.310 4.067 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.738 3.963 3.478 1.00 0.00 C ATOM 765 CZ PHE A 53 5.847 5.311 3.119 1.00 0.00 C ATOM 0 H PHE A 53 3.569 6.475 7.508 1.00 0.00 H new ATOM 0 HA PHE A 53 2.754 3.890 6.389 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.214 4.918 7.849 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.035 3.243 7.369 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.043 6.736 6.098 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.288 2.576 5.063 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.681 7.350 3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.934 3.191 2.748 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.125 5.581 2.111 1.00 0.00 H new ATOM 775 N GLY A 54 2.681 2.442 8.560 1.00 0.00 N ATOM 776 CA GLY A 54 2.196 1.739 9.777 1.00 0.00 C ATOM 777 C GLY A 54 0.694 1.461 9.639 1.00 0.00 C ATOM 778 O GLY A 54 0.114 1.606 8.583 1.00 0.00 O ATOM 0 H GLY A 54 2.968 1.834 7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.739 0.804 9.911 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.385 2.347 10.662 1.00 0.00 H new ATOM 782 N LYS A 55 0.057 1.084 10.709 1.00 0.00 N ATOM 783 CA LYS A 55 -1.411 0.810 10.644 1.00 0.00 C ATOM 784 C LYS A 55 -2.188 2.095 10.941 1.00 0.00 C ATOM 785 O LYS A 55 -1.945 2.771 11.920 1.00 0.00 O ATOM 786 CB LYS A 55 -1.809 -0.273 11.664 1.00 0.00 C ATOM 787 CG LYS A 55 -0.712 -0.453 12.717 1.00 0.00 C ATOM 788 CD LYS A 55 -1.184 -1.432 13.793 1.00 0.00 C ATOM 789 CE LYS A 55 0.016 -1.882 14.627 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.300 -3.172 15.298 1.00 0.00 N ATOM 0 H LYS A 55 0.484 0.953 11.626 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.652 0.454 9.642 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.745 0.004 12.150 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.985 -1.218 11.149 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.198 -0.825 12.247 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.467 0.508 13.169 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.928 -0.957 14.432 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.664 -2.294 13.331 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.893 -1.997 13.989 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.260 -1.123 15.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.517 -3.478 15.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.125 -3.048 15.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.512 -3.894 14.580 1.00 0.00 H new ATOM 804 N CYS A 56 -3.125 2.433 10.096 1.00 0.00 N ATOM 805 CA CYS A 56 -3.927 3.670 10.317 1.00 0.00 C ATOM 806 C CYS A 56 -4.749 3.524 11.601 1.00 0.00 C ATOM 807 O CYS A 56 -5.046 4.539 12.208 1.00 0.00 O ATOM 808 CB CYS A 56 -4.872 3.882 9.130 1.00 0.00 C ATOM 809 SG CYS A 56 -4.789 5.610 8.596 1.00 0.00 S ATOM 810 OXT CYS A 56 -5.067 2.400 11.953 1.00 0.00 O ATOM 0 H CYS A 56 -3.370 1.903 9.259 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.258 4.525 10.409 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.595 3.222 8.308 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.893 3.626 9.414 1.00 0.00 H new