USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 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 44 SER OG : rot 22:sc= 0.69 USER MOD Set 1.2: A 47 THR OG1 : rot -73:sc= 0.836 USER MOD Set 2.1: A 33 ASN : amide:sc= -0.0338 K(o=-0.2,f=-3.9!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.17 X(o=-0.2,f=-0.38) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= -2.34! USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0518) USER MOD Single : A 17 THR OG1 : rot 153:sc= 1.07 USER MOD Single : A 20 TYR OH : rot 100:sc= -0.417 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= 1.07 F(o=-0.35,f=1.1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 12:sc= 1.6 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0409 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -9.72! C(o=-9.7!,f=-19!) USER MOD Single : A 45 ASN : amide:sc= -6.27! C(o=-6.3!,f=-7.1!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS :FLIP no HD1:sc= -11! C(o=-12!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.326 4.591 -0.720 1.00 0.00 N ATOM 70 CA VAL A 6 4.993 3.535 -1.531 1.00 0.00 C ATOM 71 C VAL A 6 4.493 3.608 -2.977 1.00 0.00 C ATOM 72 O VAL A 6 3.350 3.932 -3.233 1.00 0.00 O ATOM 73 CB VAL A 6 4.669 2.158 -0.946 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.154 1.071 -1.905 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.374 1.998 0.404 1.00 0.00 C ATOM 0 HA VAL A 6 6.072 3.691 -1.512 1.00 0.00 H new ATOM 0 HB VAL A 6 3.592 2.067 -0.807 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.924 0.090 -1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.653 1.184 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.231 1.163 -2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.144 1.018 0.821 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.451 2.089 0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.030 2.773 1.088 1.00 0.00 H new ATOM 85 N ASP A 7 5.343 3.307 -3.922 1.00 0.00 N ATOM 86 CA ASP A 7 4.920 3.357 -5.352 1.00 0.00 C ATOM 87 C ASP A 7 4.325 2.003 -5.749 1.00 0.00 C ATOM 88 O ASP A 7 4.745 0.969 -5.269 1.00 0.00 O ATOM 89 CB ASP A 7 6.135 3.661 -6.232 1.00 0.00 C ATOM 90 CG ASP A 7 5.729 3.610 -7.706 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.723 4.213 -8.044 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.429 2.969 -8.471 1.00 0.00 O ATOM 0 H ASP A 7 6.312 3.029 -3.766 1.00 0.00 H new ATOM 0 HA ASP A 7 4.172 4.138 -5.487 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.535 4.645 -5.989 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.927 2.938 -6.038 1.00 0.00 H new ATOM 97 N CYS A 8 3.344 2.001 -6.610 1.00 0.00 N ATOM 98 CA CYS A 8 2.721 0.714 -7.018 1.00 0.00 C ATOM 99 C CYS A 8 2.547 0.675 -8.539 1.00 0.00 C ATOM 100 O CYS A 8 1.446 0.747 -9.047 1.00 0.00 O ATOM 101 CB CYS A 8 1.354 0.595 -6.346 1.00 0.00 C ATOM 102 SG CYS A 8 1.533 0.883 -4.567 1.00 0.00 S ATOM 0 H CYS A 8 2.949 2.834 -7.047 1.00 0.00 H new ATOM 0 HA CYS A 8 3.361 -0.114 -6.715 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.661 1.319 -6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.933 -0.394 -6.525 1.00 0.00 H new ATOM 107 N SER A 9 3.624 0.561 -9.271 1.00 0.00 N ATOM 108 CA SER A 9 3.511 0.519 -10.757 1.00 0.00 C ATOM 109 C SER A 9 3.365 -0.931 -11.227 1.00 0.00 C ATOM 110 O SER A 9 2.918 -1.194 -12.326 1.00 0.00 O ATOM 111 CB SER A 9 4.763 1.133 -11.383 1.00 0.00 C ATOM 112 OG SER A 9 4.397 2.284 -12.134 1.00 0.00 O ATOM 0 H SER A 9 4.574 0.495 -8.905 1.00 0.00 H new ATOM 0 HA SER A 9 2.633 1.087 -11.065 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.477 1.404 -10.605 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.255 0.405 -12.028 1.00 0.00 H new ATOM 0 HG SER A 9 5.198 2.681 -12.535 1.00 0.00 H new ATOM 118 N GLU A 10 3.740 -1.871 -10.408 1.00 0.00 N ATOM 119 CA GLU A 10 3.622 -3.303 -10.810 1.00 0.00 C ATOM 120 C GLU A 10 2.435 -3.937 -10.082 1.00 0.00 C ATOM 121 O GLU A 10 2.451 -5.104 -9.744 1.00 0.00 O ATOM 122 CB GLU A 10 4.904 -4.047 -10.433 1.00 0.00 C ATOM 123 CG GLU A 10 6.119 -3.167 -10.737 1.00 0.00 C ATOM 124 CD GLU A 10 6.789 -2.754 -9.425 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.608 -3.516 -8.937 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.472 -1.685 -8.931 1.00 0.00 O ATOM 0 H GLU A 10 4.124 -1.712 -9.476 1.00 0.00 H new ATOM 0 HA GLU A 10 3.468 -3.367 -11.887 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.887 -4.307 -9.375 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.971 -4.981 -10.990 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.827 -3.709 -11.364 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.811 -2.283 -11.295 1.00 0.00 H new ATOM 133 N TYR A 11 1.414 -3.170 -9.832 1.00 0.00 N ATOM 134 CA TYR A 11 0.229 -3.694 -9.121 1.00 0.00 C ATOM 135 C TYR A 11 -0.962 -3.697 -10.092 1.00 0.00 C ATOM 136 O TYR A 11 -0.896 -3.096 -11.146 1.00 0.00 O ATOM 137 CB TYR A 11 -0.016 -2.779 -7.916 1.00 0.00 C ATOM 138 CG TYR A 11 1.010 -3.108 -6.853 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.795 -4.166 -5.957 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.186 -2.353 -6.769 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.758 -4.463 -4.979 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.144 -2.649 -5.794 1.00 0.00 C ATOM 143 CZ TYR A 11 2.931 -3.702 -4.899 1.00 0.00 C ATOM 144 OH TYR A 11 3.876 -3.992 -3.938 1.00 0.00 O ATOM 0 H TYR A 11 1.354 -2.187 -10.097 1.00 0.00 H new ATOM 0 HA TYR A 11 0.372 -4.716 -8.769 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.065 -1.733 -8.211 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.024 -2.924 -7.528 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.110 -4.752 -6.019 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.354 -1.540 -7.459 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.594 -5.278 -4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.049 -2.064 -5.732 1.00 0.00 H new ATOM 0 HH TYR A 11 4.629 -3.370 -4.021 1.00 0.00 H new ATOM 154 N PRO A 12 -1.998 -4.406 -9.729 1.00 0.00 N ATOM 155 CA PRO A 12 -2.075 -5.132 -8.456 1.00 0.00 C ATOM 156 C PRO A 12 -1.422 -6.510 -8.563 1.00 0.00 C ATOM 157 O PRO A 12 -1.362 -7.107 -9.620 1.00 0.00 O ATOM 158 CB PRO A 12 -3.586 -5.250 -8.211 1.00 0.00 C ATOM 159 CG PRO A 12 -4.272 -5.087 -9.595 1.00 0.00 C ATOM 160 CD PRO A 12 -3.195 -4.569 -10.570 1.00 0.00 C ATOM 0 HA PRO A 12 -1.549 -4.628 -7.645 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.833 -6.214 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.927 -4.483 -7.516 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.679 -6.038 -9.939 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.106 -4.387 -9.533 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.019 -5.275 -11.381 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.492 -3.625 -11.028 1.00 0.00 H new ATOM 168 N LYS A 13 -0.926 -7.013 -7.466 1.00 0.00 N ATOM 169 CA LYS A 13 -0.267 -8.347 -7.480 1.00 0.00 C ATOM 170 C LYS A 13 -1.116 -9.345 -6.682 1.00 0.00 C ATOM 171 O LYS A 13 -1.626 -9.013 -5.630 1.00 0.00 O ATOM 172 CB LYS A 13 1.112 -8.228 -6.832 1.00 0.00 C ATOM 173 CG LYS A 13 2.181 -8.128 -7.919 1.00 0.00 C ATOM 174 CD LYS A 13 3.567 -8.221 -7.281 1.00 0.00 C ATOM 175 CE LYS A 13 4.213 -9.556 -7.650 1.00 0.00 C ATOM 176 NZ LYS A 13 3.445 -10.668 -7.021 1.00 0.00 N ATOM 0 H LYS A 13 -0.950 -6.553 -6.556 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.166 -8.696 -8.508 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.149 -7.348 -6.190 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.303 -9.094 -6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.050 -8.928 -8.648 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.080 -7.186 -8.458 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.192 -7.396 -7.623 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.486 -8.132 -6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.229 -9.678 -8.733 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.249 -9.577 -7.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.973 -11.558 -7.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.306 -10.466 -6.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.519 -10.757 -7.486 1.00 0.00 H new ATOM 190 N PRO A 14 -1.243 -10.542 -7.206 1.00 0.00 N ATOM 191 CA PRO A 14 -2.027 -11.615 -6.564 1.00 0.00 C ATOM 192 C PRO A 14 -1.218 -12.288 -5.454 1.00 0.00 C ATOM 193 O PRO A 14 -1.559 -13.352 -4.975 1.00 0.00 O ATOM 194 CB PRO A 14 -2.295 -12.592 -7.711 1.00 0.00 C ATOM 195 CG PRO A 14 -1.195 -12.334 -8.768 1.00 0.00 C ATOM 196 CD PRO A 14 -0.635 -10.928 -8.498 1.00 0.00 C ATOM 0 HA PRO A 14 -2.940 -11.253 -6.091 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.262 -13.623 -7.359 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.286 -12.432 -8.135 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.407 -13.084 -8.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.605 -12.399 -9.776 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.453 -10.936 -8.440 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.907 -10.231 -9.291 1.00 0.00 H new ATOM 204 N ALA A 15 -0.150 -11.671 -5.041 1.00 0.00 N ATOM 205 CA ALA A 15 0.690 -12.257 -3.962 1.00 0.00 C ATOM 206 C ALA A 15 1.621 -11.177 -3.410 1.00 0.00 C ATOM 207 O ALA A 15 1.864 -10.170 -4.045 1.00 0.00 O ATOM 208 CB ALA A 15 1.524 -13.409 -4.529 1.00 0.00 C ATOM 0 H ALA A 15 0.181 -10.778 -5.407 1.00 0.00 H new ATOM 0 HA ALA A 15 0.050 -12.635 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.139 -13.837 -3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.861 -14.176 -4.928 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.167 -13.035 -5.326 1.00 0.00 H new ATOM 214 N CYS A 16 2.141 -11.376 -2.233 1.00 0.00 N ATOM 215 CA CYS A 16 3.052 -10.356 -1.641 1.00 0.00 C ATOM 216 C CYS A 16 4.108 -11.039 -0.774 1.00 0.00 C ATOM 217 O CYS A 16 3.930 -12.153 -0.319 1.00 0.00 O ATOM 218 CB CYS A 16 2.254 -9.399 -0.757 1.00 0.00 C ATOM 219 SG CYS A 16 3.350 -8.086 -0.166 1.00 0.00 S ATOM 0 H CYS A 16 1.976 -12.200 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 16 3.531 -9.809 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.424 -8.971 -1.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.823 -9.938 0.087 1.00 0.00 H new ATOM 224 N THR A 17 5.195 -10.366 -0.518 1.00 0.00 N ATOM 225 CA THR A 17 6.249 -10.960 0.346 1.00 0.00 C ATOM 226 C THR A 17 5.649 -11.191 1.734 1.00 0.00 C ATOM 227 O THR A 17 4.445 -11.174 1.901 1.00 0.00 O ATOM 228 CB THR A 17 7.431 -9.991 0.443 1.00 0.00 C ATOM 229 OG1 THR A 17 6.992 -8.679 0.118 1.00 0.00 O ATOM 230 CG2 THR A 17 8.528 -10.420 -0.535 1.00 0.00 C ATOM 0 H THR A 17 5.398 -9.431 -0.870 1.00 0.00 H new ATOM 0 HA THR A 17 6.602 -11.903 -0.071 1.00 0.00 H new ATOM 0 HB THR A 17 7.828 -10.002 1.458 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.567 -8.022 0.564 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.368 -9.729 -0.465 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.864 -11.427 -0.286 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.134 -10.410 -1.551 1.00 0.00 H new ATOM 238 N LEU A 18 6.457 -11.406 2.732 1.00 0.00 N ATOM 239 CA LEU A 18 5.890 -11.632 4.090 1.00 0.00 C ATOM 240 C LEU A 18 6.347 -10.524 5.039 1.00 0.00 C ATOM 241 O LEU A 18 5.704 -10.253 6.035 1.00 0.00 O ATOM 242 CB LEU A 18 6.346 -12.991 4.631 1.00 0.00 C ATOM 243 CG LEU A 18 6.503 -13.984 3.477 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.986 -14.281 3.255 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.772 -15.283 3.825 1.00 0.00 C ATOM 0 H LEU A 18 7.475 -11.435 2.669 1.00 0.00 H new ATOM 0 HA LEU A 18 4.802 -11.620 4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.293 -12.883 5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.620 -13.368 5.351 1.00 0.00 H new ATOM 0 HG LEU A 18 6.079 -13.556 2.569 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.096 -14.988 2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.510 -13.357 3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.411 -14.710 4.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.882 -15.993 3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.199 -15.709 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.714 -15.074 3.985 1.00 0.00 H new ATOM 257 N GLU A 19 7.442 -9.873 4.746 1.00 0.00 N ATOM 258 CA GLU A 19 7.912 -8.782 5.639 1.00 0.00 C ATOM 259 C GLU A 19 6.711 -7.905 5.991 1.00 0.00 C ATOM 260 O GLU A 19 6.087 -7.304 5.140 1.00 0.00 O ATOM 261 CB GLU A 19 8.996 -7.959 4.934 1.00 0.00 C ATOM 262 CG GLU A 19 8.414 -7.261 3.705 1.00 0.00 C ATOM 263 CD GLU A 19 9.190 -7.689 2.459 1.00 0.00 C ATOM 264 OE1 GLU A 19 10.272 -8.230 2.614 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.688 -7.469 1.368 1.00 0.00 O ATOM 0 H GLU A 19 8.027 -10.051 3.930 1.00 0.00 H new ATOM 0 HA GLU A 19 8.345 -9.195 6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.406 -7.219 5.622 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.820 -8.608 4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.360 -7.515 3.595 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.470 -6.179 3.827 1.00 0.00 H new ATOM 272 N TYR A 20 6.353 -7.866 7.235 1.00 0.00 N ATOM 273 CA TYR A 20 5.159 -7.071 7.636 1.00 0.00 C ATOM 274 C TYR A 20 5.487 -5.587 7.730 1.00 0.00 C ATOM 275 O TYR A 20 6.405 -5.163 8.405 1.00 0.00 O ATOM 276 CB TYR A 20 4.628 -7.562 8.978 1.00 0.00 C ATOM 277 CG TYR A 20 3.279 -6.934 9.254 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.326 -6.830 8.229 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.979 -6.458 10.537 1.00 0.00 C ATOM 280 CE1 TYR A 20 1.078 -6.250 8.491 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.730 -5.880 10.797 1.00 0.00 C ATOM 282 CZ TYR A 20 0.781 -5.775 9.774 1.00 0.00 C ATOM 283 OH TYR A 20 -0.448 -5.206 10.031 1.00 0.00 O ATOM 0 H TYR A 20 6.832 -8.348 7.996 1.00 0.00 H new ATOM 0 HA TYR A 20 4.397 -7.206 6.869 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.539 -8.648 8.969 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.329 -7.306 9.773 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.555 -7.197 7.239 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.712 -6.537 11.327 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.344 -6.169 7.703 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.499 -5.515 11.787 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.028 -5.863 10.469 1.00 0.00 H new ATOM 293 N ARG A 21 4.704 -4.808 7.053 1.00 0.00 N ATOM 294 CA ARG A 21 4.874 -3.329 7.051 1.00 0.00 C ATOM 295 C ARG A 21 3.557 -2.727 6.560 1.00 0.00 C ATOM 296 O ARG A 21 3.446 -2.357 5.411 1.00 0.00 O ATOM 297 CB ARG A 21 6.013 -2.936 6.108 1.00 0.00 C ATOM 298 CG ARG A 21 5.862 -3.688 4.783 1.00 0.00 C ATOM 299 CD ARG A 21 7.021 -3.324 3.852 1.00 0.00 C ATOM 300 NE ARG A 21 6.980 -1.865 3.556 1.00 0.00 N ATOM 301 CZ ARG A 21 7.967 -1.301 2.912 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.199 -1.642 3.177 1.00 0.00 N ATOM 303 NH2 ARG A 21 7.721 -0.399 2.002 1.00 0.00 N ATOM 0 H ARG A 21 3.928 -5.141 6.482 1.00 0.00 H new ATOM 0 HA ARG A 21 5.120 -2.964 8.048 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.998 -1.860 5.932 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.975 -3.171 6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.850 -4.763 4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.912 -3.433 4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.971 -3.585 4.318 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.952 -3.896 2.927 1.00 0.00 H new ATOM 0 HE ARG A 21 6.181 -1.306 3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.391 -2.349 3.887 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.969 -1.202 2.674 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.758 -0.134 1.793 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.491 0.041 1.499 1.00 0.00 H new ATOM 317 N PRO A 22 2.591 -2.684 7.446 1.00 0.00 N ATOM 318 CA PRO A 22 1.228 -2.193 7.137 1.00 0.00 C ATOM 319 C PRO A 22 1.190 -0.713 6.807 1.00 0.00 C ATOM 320 O PRO A 22 1.670 0.101 7.552 1.00 0.00 O ATOM 321 CB PRO A 22 0.440 -2.471 8.425 1.00 0.00 C ATOM 322 CG PRO A 22 1.485 -2.629 9.548 1.00 0.00 C ATOM 323 CD PRO A 22 2.784 -3.078 8.857 1.00 0.00 C ATOM 0 HA PRO A 22 0.822 -2.686 6.254 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.246 -1.653 8.645 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.162 -3.374 8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.631 -1.689 10.080 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.160 -3.365 10.283 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.657 -2.591 9.292 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.937 -4.153 8.954 1.00 0.00 H new ATOM 331 N LEU A 23 0.598 -0.350 5.699 1.00 0.00 N ATOM 332 CA LEU A 23 0.513 1.087 5.367 1.00 0.00 C ATOM 333 C LEU A 23 -0.950 1.519 5.443 1.00 0.00 C ATOM 334 O LEU A 23 -1.827 0.883 4.886 1.00 0.00 O ATOM 335 CB LEU A 23 1.060 1.302 3.967 1.00 0.00 C ATOM 336 CG LEU A 23 2.417 0.618 3.880 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.393 -0.417 2.765 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.491 1.659 3.592 1.00 0.00 C ATOM 0 H LEU A 23 0.176 -0.985 5.021 1.00 0.00 H new ATOM 0 HA LEU A 23 1.098 1.681 6.069 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.377 0.890 3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.156 2.367 3.755 1.00 0.00 H new ATOM 0 HG LEU A 23 2.638 0.123 4.826 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.365 -0.907 2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.624 -1.161 2.975 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.173 0.074 1.817 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.464 1.171 3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.273 2.155 2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.507 2.397 4.394 1.00 0.00 H new ATOM 350 N CYS A 24 -1.222 2.589 6.135 1.00 0.00 N ATOM 351 CA CYS A 24 -2.630 3.060 6.244 1.00 0.00 C ATOM 352 C CYS A 24 -2.952 3.891 5.014 1.00 0.00 C ATOM 353 O CYS A 24 -2.290 4.865 4.729 1.00 0.00 O ATOM 354 CB CYS A 24 -2.800 3.941 7.483 1.00 0.00 C ATOM 355 SG CYS A 24 -4.533 4.440 7.639 1.00 0.00 S ATOM 0 H CYS A 24 -0.533 3.156 6.628 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.294 2.199 6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.486 3.398 8.374 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.163 4.822 7.406 1.00 0.00 H new ATOM 360 N GLY A 25 -3.954 3.529 4.276 1.00 0.00 N ATOM 361 CA GLY A 25 -4.284 4.328 3.074 1.00 0.00 C ATOM 362 C GLY A 25 -4.815 5.697 3.519 1.00 0.00 C ATOM 363 O GLY A 25 -4.707 6.066 4.671 1.00 0.00 O ATOM 0 H GLY A 25 -4.554 2.723 4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.400 4.452 2.449 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.031 3.812 2.471 1.00 0.00 H new ATOM 367 N SER A 26 -5.419 6.437 2.627 1.00 0.00 N ATOM 368 CA SER A 26 -5.983 7.761 3.023 1.00 0.00 C ATOM 369 C SER A 26 -7.416 7.540 3.494 1.00 0.00 C ATOM 370 O SER A 26 -7.874 8.153 4.438 1.00 0.00 O ATOM 371 CB SER A 26 -5.977 8.735 1.839 1.00 0.00 C ATOM 372 OG SER A 26 -6.865 9.811 2.111 1.00 0.00 O ATOM 0 H SER A 26 -5.546 6.184 1.647 1.00 0.00 H new ATOM 0 HA SER A 26 -5.375 8.193 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.969 9.114 1.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.280 8.220 0.928 1.00 0.00 H new ATOM 0 HG SER A 26 -6.862 10.436 1.356 1.00 0.00 H new ATOM 378 N ASP A 27 -8.118 6.641 2.857 1.00 0.00 N ATOM 379 CA ASP A 27 -9.513 6.350 3.284 1.00 0.00 C ATOM 380 C ASP A 27 -9.484 5.897 4.744 1.00 0.00 C ATOM 381 O ASP A 27 -10.492 5.903 5.421 1.00 0.00 O ATOM 382 CB ASP A 27 -10.095 5.238 2.408 1.00 0.00 C ATOM 383 CG ASP A 27 -9.413 3.911 2.744 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.356 3.654 2.193 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.961 3.173 3.546 1.00 0.00 O ATOM 0 H ASP A 27 -7.784 6.098 2.061 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.133 7.240 3.181 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.170 5.158 2.571 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.949 5.477 1.355 1.00 0.00 H new ATOM 390 N ASN A 28 -8.316 5.510 5.217 1.00 0.00 N ATOM 391 CA ASN A 28 -8.147 5.053 6.635 1.00 0.00 C ATOM 392 C ASN A 28 -8.196 3.527 6.702 1.00 0.00 C ATOM 393 O ASN A 28 -8.434 2.951 7.746 1.00 0.00 O ATOM 394 CB ASN A 28 -9.240 5.642 7.531 1.00 0.00 C ATOM 395 CG ASN A 28 -8.709 5.785 8.959 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.680 6.966 9.515 1.00 0.00 O flip ATOM 397 ND2 ASN A 28 -8.317 4.815 9.575 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.458 5.493 4.666 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.178 5.402 6.992 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.553 6.614 7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.119 4.998 7.522 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.339 3.892 9.141 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.965 4.923 10.526 1.00 0.00 H new ATOM 404 N LYS A 29 -7.966 2.863 5.605 1.00 0.00 N ATOM 405 CA LYS A 29 -7.993 1.383 5.620 1.00 0.00 C ATOM 406 C LYS A 29 -6.565 0.856 5.691 1.00 0.00 C ATOM 407 O LYS A 29 -5.750 1.111 4.828 1.00 0.00 O ATOM 408 CB LYS A 29 -8.655 0.881 4.346 1.00 0.00 C ATOM 409 CG LYS A 29 -8.643 -0.641 4.338 1.00 0.00 C ATOM 410 CD LYS A 29 -10.026 -1.162 3.941 1.00 0.00 C ATOM 411 CE LYS A 29 -10.757 -1.671 5.185 1.00 0.00 C ATOM 412 NZ LYS A 29 -12.200 -1.301 5.102 1.00 0.00 N ATOM 0 H LYS A 29 -7.761 3.286 4.700 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.555 1.033 6.486 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.680 1.248 4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.127 1.265 3.473 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.891 -1.005 3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.370 -1.018 5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.603 -0.368 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.928 -1.965 3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.652 -2.753 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.312 -1.241 6.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.696 -1.647 5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.290 -0.266 5.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.620 -1.731 4.254 1.00 0.00 H new ATOM 426 N THR A 30 -6.257 0.123 6.717 1.00 0.00 N ATOM 427 CA THR A 30 -4.879 -0.425 6.852 1.00 0.00 C ATOM 428 C THR A 30 -4.662 -1.497 5.795 1.00 0.00 C ATOM 429 O THR A 30 -5.588 -2.153 5.360 1.00 0.00 O ATOM 430 CB THR A 30 -4.695 -1.049 8.240 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.625 -0.017 9.207 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.400 -1.872 8.272 1.00 0.00 C ATOM 0 H THR A 30 -6.898 -0.123 7.471 1.00 0.00 H new ATOM 0 HA THR A 30 -4.159 0.383 6.722 1.00 0.00 H new ATOM 0 HB THR A 30 -5.539 -1.703 8.460 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.899 0.831 8.800 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.274 -2.313 9.261 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.454 -2.664 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.551 -1.224 8.053 1.00 0.00 H new ATOM 440 N TYR A 31 -3.445 -1.698 5.395 1.00 0.00 N ATOM 441 CA TYR A 31 -3.168 -2.744 4.390 1.00 0.00 C ATOM 442 C TYR A 31 -1.984 -3.564 4.887 1.00 0.00 C ATOM 443 O TYR A 31 -0.947 -3.021 5.209 1.00 0.00 O ATOM 444 CB TYR A 31 -2.872 -2.103 3.028 1.00 0.00 C ATOM 445 CG TYR A 31 -4.183 -1.855 2.322 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.957 -2.934 1.881 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.630 -0.544 2.120 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.177 -2.703 1.235 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.851 -0.313 1.474 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.624 -1.392 1.032 1.00 0.00 C ATOM 451 OH TYR A 31 -7.828 -1.163 0.397 1.00 0.00 O ATOM 0 H TYR A 31 -2.629 -1.181 5.723 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.033 -3.394 4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.329 -1.167 3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.238 -2.758 2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.613 -3.945 2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.034 0.289 2.462 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.773 -3.536 0.893 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.196 0.698 1.317 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.989 -0.198 0.338 1.00 0.00 H new ATOM 461 N GLY A 32 -2.159 -4.864 4.996 1.00 0.00 N ATOM 462 CA GLY A 32 -1.074 -5.753 5.524 1.00 0.00 C ATOM 463 C GLY A 32 0.300 -5.138 5.265 1.00 0.00 C ATOM 464 O GLY A 32 1.101 -4.982 6.164 1.00 0.00 O ATOM 0 H GLY A 32 -3.018 -5.350 4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.213 -5.909 6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.135 -6.732 5.049 1.00 0.00 H new ATOM 468 N ASN A 33 0.573 -4.764 4.049 1.00 0.00 N ATOM 469 CA ASN A 33 1.886 -4.140 3.759 1.00 0.00 C ATOM 470 C ASN A 33 1.846 -3.424 2.409 1.00 0.00 C ATOM 471 O ASN A 33 0.796 -3.093 1.901 1.00 0.00 O ATOM 472 CB ASN A 33 2.996 -5.200 3.797 1.00 0.00 C ATOM 473 CG ASN A 33 2.665 -6.361 2.860 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.737 -6.289 2.080 1.00 0.00 O ATOM 475 ND2 ASN A 33 3.403 -7.439 2.909 1.00 0.00 N ATOM 0 H ASN A 33 -0.053 -4.863 3.250 1.00 0.00 H new ATOM 0 HA ASN A 33 2.104 -3.396 4.525 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.945 -4.750 3.506 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.117 -5.571 4.815 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.200 -8.224 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.181 -7.495 3.566 1.00 0.00 H new ATOM 482 N LYS A 34 2.987 -3.137 1.855 1.00 0.00 N ATOM 483 CA LYS A 34 3.041 -2.390 0.569 1.00 0.00 C ATOM 484 C LYS A 34 2.155 -3.013 -0.510 1.00 0.00 C ATOM 485 O LYS A 34 1.515 -2.304 -1.251 1.00 0.00 O ATOM 486 CB LYS A 34 4.483 -2.339 0.084 1.00 0.00 C ATOM 487 CG LYS A 34 5.036 -3.759 0.003 1.00 0.00 C ATOM 488 CD LYS A 34 5.208 -4.149 -1.464 1.00 0.00 C ATOM 489 CE LYS A 34 6.061 -5.412 -1.563 1.00 0.00 C ATOM 490 NZ LYS A 34 7.494 -5.032 -1.706 1.00 0.00 N ATOM 0 H LYS A 34 3.896 -3.391 2.242 1.00 0.00 H new ATOM 0 HA LYS A 34 2.661 -1.385 0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.534 -1.860 -0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.087 -1.739 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.992 -3.820 0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.359 -4.454 0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.234 -4.320 -1.922 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.681 -3.335 -2.014 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.924 -6.027 -0.674 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.745 -6.011 -2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.076 -5.891 -1.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.618 -4.462 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.790 -4.477 -0.878 1.00 0.00 H new ATOM 504 N CYS A 35 2.105 -4.308 -0.637 1.00 0.00 N ATOM 505 CA CYS A 35 1.246 -4.885 -1.695 1.00 0.00 C ATOM 506 C CYS A 35 -0.217 -4.649 -1.328 1.00 0.00 C ATOM 507 O CYS A 35 -0.924 -3.930 -2.000 1.00 0.00 O ATOM 508 CB CYS A 35 1.512 -6.380 -1.814 1.00 0.00 C ATOM 509 SG CYS A 35 3.281 -6.701 -1.627 1.00 0.00 S ATOM 0 H CYS A 35 2.614 -4.980 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 35 1.467 -4.409 -2.650 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.952 -6.921 -1.051 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.167 -6.745 -2.781 1.00 0.00 H new ATOM 514 N ASN A 36 -0.672 -5.246 -0.261 1.00 0.00 N ATOM 515 CA ASN A 36 -2.087 -5.055 0.156 1.00 0.00 C ATOM 516 C ASN A 36 -2.468 -3.576 0.018 1.00 0.00 C ATOM 517 O ASN A 36 -3.603 -3.243 -0.254 1.00 0.00 O ATOM 518 CB ASN A 36 -2.257 -5.501 1.608 1.00 0.00 C ATOM 519 CG ASN A 36 -2.164 -7.026 1.675 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.172 -7.705 1.714 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.991 -7.596 1.688 1.00 0.00 N ATOM 0 H ASN A 36 -0.122 -5.859 0.341 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.738 -5.654 -0.482 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.487 -5.049 2.233 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.219 -5.165 1.995 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.918 -8.613 1.731 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.146 -7.025 1.655 1.00 0.00 H new ATOM 528 N PHE A 37 -1.524 -2.689 0.187 1.00 0.00 N ATOM 529 CA PHE A 37 -1.828 -1.235 0.056 1.00 0.00 C ATOM 530 C PHE A 37 -1.991 -0.884 -1.412 1.00 0.00 C ATOM 531 O PHE A 37 -2.917 -0.216 -1.833 1.00 0.00 O ATOM 532 CB PHE A 37 -0.658 -0.430 0.625 1.00 0.00 C ATOM 533 CG PHE A 37 -0.878 1.029 0.382 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.056 1.651 0.778 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.115 1.744 -0.264 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.240 3.020 0.525 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.054 3.108 -0.522 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.235 3.749 -0.124 1.00 0.00 C ATOM 0 H PHE A 37 -0.554 -2.910 0.411 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.746 -1.003 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.561 -0.619 1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.275 -0.749 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.827 1.084 1.278 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.024 1.247 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.153 3.509 0.830 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.722 3.665 -1.026 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.370 4.803 -0.317 1.00 0.00 H new ATOM 548 N CYS A 38 -1.060 -1.327 -2.169 1.00 0.00 N ATOM 549 CA CYS A 38 -1.050 -1.053 -3.629 1.00 0.00 C ATOM 550 C CYS A 38 -2.351 -1.525 -4.277 1.00 0.00 C ATOM 551 O CYS A 38 -2.997 -0.769 -4.955 1.00 0.00 O ATOM 552 CB CYS A 38 0.127 -1.771 -4.278 1.00 0.00 C ATOM 553 SG CYS A 38 1.670 -0.972 -3.778 1.00 0.00 S ATOM 0 H CYS A 38 -0.274 -1.887 -1.839 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.954 0.023 -3.777 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.135 -2.820 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.028 -1.747 -5.363 1.00 0.00 H new ATOM 558 N ASN A 39 -2.737 -2.763 -4.094 1.00 0.00 N ATOM 559 CA ASN A 39 -4.007 -3.242 -4.735 1.00 0.00 C ATOM 560 C ASN A 39 -5.076 -2.158 -4.589 1.00 0.00 C ATOM 561 O ASN A 39 -5.977 -2.049 -5.394 1.00 0.00 O ATOM 562 CB ASN A 39 -4.515 -4.540 -4.091 1.00 0.00 C ATOM 563 CG ASN A 39 -3.427 -5.178 -3.233 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.108 -4.673 -2.184 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.836 -6.268 -3.642 1.00 0.00 N ATOM 0 H ASN A 39 -2.238 -3.457 -3.537 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.802 -3.446 -5.786 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.391 -4.329 -3.478 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.829 -5.238 -4.867 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.103 -6.694 -3.075 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.107 -6.693 -4.529 1.00 0.00 H new ATOM 572 N ALA A 40 -4.971 -1.339 -3.580 1.00 0.00 N ATOM 573 CA ALA A 40 -5.964 -0.248 -3.408 1.00 0.00 C ATOM 574 C ALA A 40 -5.609 0.869 -4.390 1.00 0.00 C ATOM 575 O ALA A 40 -6.445 1.381 -5.107 1.00 0.00 O ATOM 576 CB ALA A 40 -5.896 0.283 -1.973 1.00 0.00 C ATOM 0 H ALA A 40 -4.241 -1.380 -2.869 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.973 -0.614 -3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.625 1.084 -1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.119 -0.524 -1.275 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.896 0.668 -1.775 1.00 0.00 H new ATOM 582 N VAL A 41 -4.359 1.238 -4.423 1.00 0.00 N ATOM 583 CA VAL A 41 -3.902 2.312 -5.353 1.00 0.00 C ATOM 584 C VAL A 41 -4.169 1.908 -6.811 1.00 0.00 C ATOM 585 O VAL A 41 -4.346 2.742 -7.671 1.00 0.00 O ATOM 586 CB VAL A 41 -2.395 2.510 -5.161 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.892 3.633 -6.072 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.110 2.865 -3.700 1.00 0.00 C ATOM 0 H VAL A 41 -3.625 0.837 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.445 3.232 -5.137 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.877 1.586 -5.420 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.820 3.766 -5.928 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.089 3.373 -7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.409 4.561 -5.825 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.038 3.006 -3.562 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.633 3.785 -3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.455 2.057 -3.055 1.00 0.00 H new ATOM 598 N VAL A 42 -4.182 0.637 -7.099 1.00 0.00 N ATOM 599 CA VAL A 42 -4.414 0.180 -8.499 1.00 0.00 C ATOM 600 C VAL A 42 -5.905 -0.043 -8.732 1.00 0.00 C ATOM 601 O VAL A 42 -6.393 0.059 -9.840 1.00 0.00 O ATOM 602 CB VAL A 42 -3.654 -1.128 -8.723 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.167 -0.886 -8.495 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.133 -2.185 -7.733 1.00 0.00 C ATOM 0 H VAL A 42 -4.041 -0.111 -6.420 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.060 0.938 -9.197 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.832 -1.474 -9.741 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.619 -1.815 -8.653 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.810 -0.130 -9.195 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.007 -0.540 -7.474 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.587 -3.113 -7.899 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.956 -1.837 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.199 -2.361 -7.876 1.00 0.00 H new ATOM 614 N GLU A 43 -6.632 -0.333 -7.697 1.00 0.00 N ATOM 615 CA GLU A 43 -8.090 -0.549 -7.851 1.00 0.00 C ATOM 616 C GLU A 43 -8.809 0.783 -7.660 1.00 0.00 C ATOM 617 O GLU A 43 -10.020 0.862 -7.718 1.00 0.00 O ATOM 618 CB GLU A 43 -8.577 -1.549 -6.801 1.00 0.00 C ATOM 619 CG GLU A 43 -9.647 -2.446 -7.417 1.00 0.00 C ATOM 620 CD GLU A 43 -10.006 -3.565 -6.437 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.881 -3.349 -5.615 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.399 -4.620 -6.526 1.00 0.00 O ATOM 0 H GLU A 43 -6.277 -0.430 -6.746 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.301 -0.945 -8.844 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.743 -2.152 -6.442 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.982 -1.020 -5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.534 -1.859 -7.656 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.285 -2.871 -8.353 1.00 0.00 H new ATOM 629 N SER A 44 -8.072 1.836 -7.423 1.00 0.00 N ATOM 630 CA SER A 44 -8.718 3.157 -7.220 1.00 0.00 C ATOM 631 C SER A 44 -8.238 4.143 -8.295 1.00 0.00 C ATOM 632 O SER A 44 -8.295 5.343 -8.120 1.00 0.00 O ATOM 633 CB SER A 44 -8.363 3.687 -5.826 1.00 0.00 C ATOM 634 OG SER A 44 -8.366 5.107 -5.837 1.00 0.00 O ATOM 0 H SER A 44 -7.054 1.834 -7.362 1.00 0.00 H new ATOM 0 HA SER A 44 -9.800 3.049 -7.300 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.080 3.318 -5.093 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.382 3.318 -5.525 1.00 0.00 H new ATOM 0 HG SER A 44 -8.911 5.427 -6.586 1.00 0.00 H new ATOM 640 N ASN A 45 -7.766 3.649 -9.410 1.00 0.00 N ATOM 641 CA ASN A 45 -7.290 4.573 -10.481 1.00 0.00 C ATOM 642 C ASN A 45 -6.078 5.351 -9.937 1.00 0.00 C ATOM 643 O ASN A 45 -5.956 6.549 -10.061 1.00 0.00 O ATOM 644 CB ASN A 45 -8.455 5.499 -10.889 1.00 0.00 C ATOM 645 CG ASN A 45 -7.949 6.810 -11.490 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.521 7.857 -11.264 1.00 0.00 O ATOM 647 ND2 ASN A 45 -6.899 6.795 -12.261 1.00 0.00 N ATOM 0 H ASN A 45 -7.690 2.655 -9.624 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.973 4.035 -11.374 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.090 4.988 -11.612 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.073 5.713 -10.017 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.558 7.663 -12.675 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -6.418 5.916 -12.451 1.00 0.00 H new ATOM 654 N GLY A 46 -5.177 4.634 -9.326 1.00 0.00 N ATOM 655 CA GLY A 46 -3.943 5.246 -8.743 1.00 0.00 C ATOM 656 C GLY A 46 -4.197 6.667 -8.234 1.00 0.00 C ATOM 657 O GLY A 46 -3.342 7.526 -8.321 1.00 0.00 O ATOM 0 H GLY A 46 -5.244 3.624 -9.202 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.583 4.625 -7.923 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.156 5.266 -9.497 1.00 0.00 H new ATOM 661 N THR A 47 -5.344 6.915 -7.666 1.00 0.00 N ATOM 662 CA THR A 47 -5.622 8.270 -7.111 1.00 0.00 C ATOM 663 C THR A 47 -5.675 8.161 -5.587 1.00 0.00 C ATOM 664 O THR A 47 -5.896 9.129 -4.888 1.00 0.00 O ATOM 665 CB THR A 47 -6.962 8.790 -7.633 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.018 8.003 -7.099 1.00 0.00 O ATOM 667 CG2 THR A 47 -6.976 8.704 -9.155 1.00 0.00 C ATOM 0 H THR A 47 -6.101 6.239 -7.562 1.00 0.00 H new ATOM 0 HA THR A 47 -4.838 8.963 -7.417 1.00 0.00 H new ATOM 0 HB THR A 47 -7.097 9.827 -7.326 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.024 7.125 -7.534 1.00 0.00 H new ATOM 0 HG21 THR A 47 -7.930 9.074 -9.532 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.166 9.310 -9.561 1.00 0.00 H new ATOM 0 HG23 THR A 47 -6.842 7.667 -9.462 1.00 0.00 H new ATOM 675 N LEU A 48 -5.471 6.978 -5.071 1.00 0.00 N ATOM 676 CA LEU A 48 -5.502 6.776 -3.609 1.00 0.00 C ATOM 677 C LEU A 48 -4.173 7.236 -3.015 1.00 0.00 C ATOM 678 O LEU A 48 -3.141 7.205 -3.656 1.00 0.00 O ATOM 679 CB LEU A 48 -5.732 5.275 -3.336 1.00 0.00 C ATOM 680 CG LEU A 48 -5.015 4.809 -2.059 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.887 5.121 -0.847 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.774 3.302 -2.145 1.00 0.00 C ATOM 0 H LEU A 48 -5.282 6.137 -5.616 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.304 7.354 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.801 5.082 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.376 4.693 -4.186 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.061 5.327 -1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.381 4.791 0.060 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.065 6.195 -0.793 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.840 4.600 -0.940 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.265 2.963 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.729 2.786 -2.239 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.155 3.082 -3.015 1.00 0.00 H new ATOM 694 N THR A 49 -4.200 7.639 -1.785 1.00 0.00 N ATOM 695 CA THR A 49 -2.962 8.083 -1.108 1.00 0.00 C ATOM 696 C THR A 49 -3.011 7.588 0.327 1.00 0.00 C ATOM 697 O THR A 49 -4.064 7.432 0.889 1.00 0.00 O ATOM 698 CB THR A 49 -2.904 9.606 -1.120 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.099 10.127 -0.556 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.762 10.087 -2.558 1.00 0.00 C ATOM 0 H THR A 49 -5.041 7.680 -1.210 1.00 0.00 H new ATOM 0 HA THR A 49 -2.082 7.688 -1.615 1.00 0.00 H new ATOM 0 HB THR A 49 -2.051 9.950 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.063 11.106 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.720 11.176 -2.575 1.00 0.00 H new ATOM 0 HG22 THR A 49 -1.846 9.682 -2.988 1.00 0.00 H new ATOM 0 HG23 THR A 49 -3.618 9.748 -3.141 1.00 0.00 H new ATOM 708 N LEU A 50 -1.897 7.318 0.925 1.00 0.00 N ATOM 709 CA LEU A 50 -1.923 6.824 2.322 1.00 0.00 C ATOM 710 C LEU A 50 -1.679 8.002 3.280 1.00 0.00 C ATOM 711 O LEU A 50 -1.442 9.115 2.852 1.00 0.00 O ATOM 712 CB LEU A 50 -0.882 5.694 2.440 1.00 0.00 C ATOM 713 CG LEU A 50 0.303 6.048 3.341 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.749 4.773 4.025 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.463 6.594 2.502 1.00 0.00 C ATOM 0 H LEU A 50 -0.970 7.416 0.511 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.892 6.408 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.370 4.800 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.511 5.447 1.445 1.00 0.00 H new ATOM 0 HG LEU A 50 0.009 6.807 4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.595 4.987 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.073 4.371 4.617 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.047 4.042 3.273 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.299 6.842 3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.777 5.839 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.139 7.490 1.972 1.00 0.00 H new ATOM 727 N SER A 51 -1.745 7.780 4.570 1.00 0.00 N ATOM 728 CA SER A 51 -1.527 8.898 5.527 1.00 0.00 C ATOM 729 C SER A 51 -0.230 8.645 6.282 1.00 0.00 C ATOM 730 O SER A 51 0.380 9.548 6.820 1.00 0.00 O ATOM 731 CB SER A 51 -2.678 8.956 6.543 1.00 0.00 C ATOM 732 OG SER A 51 -3.042 10.310 6.773 1.00 0.00 O ATOM 0 H SER A 51 -1.940 6.874 4.996 1.00 0.00 H new ATOM 0 HA SER A 51 -1.481 9.838 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.536 8.397 6.169 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.375 8.486 7.479 1.00 0.00 H new ATOM 0 HG SER A 51 -3.777 10.346 7.420 1.00 0.00 H new ATOM 738 N HIS A 52 0.181 7.413 6.345 1.00 0.00 N ATOM 739 CA HIS A 52 1.422 7.081 7.085 1.00 0.00 C ATOM 740 C HIS A 52 1.634 5.575 7.062 1.00 0.00 C ATOM 741 O HIS A 52 0.702 4.804 6.941 1.00 0.00 O ATOM 742 CB HIS A 52 1.253 7.504 8.534 1.00 0.00 C ATOM 743 CG HIS A 52 0.095 6.732 9.102 1.00 0.00 C ATOM 744 ND1 HIS A 52 -1.109 6.353 8.553 1.00 0.00 N flip ATOM 745 CD2 HIS A 52 0.116 6.189 10.377 1.00 0.00 C flip ATOM 746 CE1 HIS A 52 -1.819 5.589 9.469 1.00 0.00 C flip ATOM 747 NE2 HIS A 52 -1.037 5.515 10.547 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.292 6.619 5.913 1.00 0.00 H new ATOM 0 HA HIS A 52 2.268 7.591 6.625 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.162 7.302 9.100 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.068 8.576 8.601 1.00 0.00 H new ATOM 0 HD2 HIS A 52 0.911 6.288 11.101 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.796 5.148 9.337 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -1.283 5.009 11.398 1.00 0.00 H new ATOM 755 N PHE A 53 2.847 5.153 7.200 1.00 0.00 N ATOM 756 CA PHE A 53 3.130 3.692 7.213 1.00 0.00 C ATOM 757 C PHE A 53 2.412 3.051 8.409 1.00 0.00 C ATOM 758 O PHE A 53 1.567 3.660 9.035 1.00 0.00 O ATOM 759 CB PHE A 53 4.637 3.469 7.327 1.00 0.00 C ATOM 760 CG PHE A 53 5.264 3.649 5.967 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.221 4.899 5.339 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.880 2.565 5.330 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.794 5.066 4.075 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.453 2.732 4.064 1.00 0.00 C ATOM 765 CZ PHE A 53 6.411 3.984 3.436 1.00 0.00 C ATOM 0 H PHE A 53 3.664 5.754 7.305 1.00 0.00 H new ATOM 0 HA PHE A 53 2.771 3.235 6.291 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.069 4.174 8.037 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.842 2.468 7.707 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.745 5.734 5.831 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.913 1.601 5.815 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.761 6.031 3.591 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.927 1.896 3.571 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.854 4.114 2.460 1.00 0.00 H new ATOM 775 N GLY A 54 2.734 1.826 8.722 1.00 0.00 N ATOM 776 CA GLY A 54 2.069 1.138 9.864 1.00 0.00 C ATOM 777 C GLY A 54 0.554 1.087 9.635 1.00 0.00 C ATOM 778 O GLY A 54 0.059 1.385 8.565 1.00 0.00 O ATOM 0 H GLY A 54 3.434 1.269 8.232 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.463 0.127 9.970 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.287 1.664 10.793 1.00 0.00 H new ATOM 782 N LYS A 55 -0.185 0.745 10.653 1.00 0.00 N ATOM 783 CA LYS A 55 -1.671 0.701 10.526 1.00 0.00 C ATOM 784 C LYS A 55 -2.231 2.069 10.915 1.00 0.00 C ATOM 785 O LYS A 55 -1.503 2.943 11.328 1.00 0.00 O ATOM 786 CB LYS A 55 -2.264 -0.374 11.453 1.00 0.00 C ATOM 787 CG LYS A 55 -1.154 -1.273 12.009 1.00 0.00 C ATOM 788 CD LYS A 55 -1.780 -2.448 12.762 1.00 0.00 C ATOM 789 CE LYS A 55 -0.926 -3.699 12.554 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.427 -4.182 13.872 1.00 0.00 N ATOM 0 H LYS A 55 0.177 0.493 11.573 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.937 0.455 9.498 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.801 0.101 12.274 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.988 -0.977 10.905 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.527 -1.640 11.196 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.508 -0.702 12.676 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.852 -2.216 13.825 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.795 -2.624 12.405 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.514 -4.477 12.068 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.087 -3.475 11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.154 -5.033 13.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.148 -3.439 14.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.234 -4.411 14.486 1.00 0.00 H new ATOM 804 N CYS A 56 -3.514 2.262 10.787 1.00 0.00 N ATOM 805 CA CYS A 56 -4.107 3.580 11.149 1.00 0.00 C ATOM 806 C CYS A 56 -4.312 3.651 12.663 1.00 0.00 C ATOM 807 O CYS A 56 -5.136 4.442 13.091 1.00 0.00 O ATOM 808 CB CYS A 56 -5.453 3.747 10.440 1.00 0.00 C ATOM 809 SG CYS A 56 -5.369 3.006 8.789 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.643 2.914 13.368 1.00 0.00 O ATOM 0 H CYS A 56 -4.177 1.565 10.448 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.433 4.378 10.838 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.243 3.273 11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.705 4.805 10.362 1.00 0.00 H new