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 51 SER OG : rot -148:sc= -2.35! USER MOD Set 1.2: A 52 HIS : no HE2:sc= -11.7! C(o=-14!,f=-13!) USER MOD Set 2.1: A 17 THR OG1 : rot 164:sc= 0.217 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.203 K(o=0.48,f=-5.7!) USER MOD Set 2.3: A 34 LYS NZ :NH3+ 162:sc= 0.12 (180deg=0) USER MOD Set 2.4: A 36 ASN : amide:sc= 0.349 K(o=0.48,f=-0.27) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot -140:sc= -0.891 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 165:sc= -0.364 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 160:sc= 0.281 USER MOD Single : A 31 TYR OH : rot 107:sc= -3.2! USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot -60:sc= -1.12 USER MOD Single : A 45 ASN : amide:sc= -0.359 K(o=-0.36,f=-3.5!) USER MOD Single : A 47 THR OG1 : rot -39:sc= 0.481 USER MOD Single : A 49 THR OG1 : rot -78:sc= 0.748 USER MOD Single : A 55 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.279) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 3.862 5.329 -1.327 1.00 0.00 N ATOM 70 CA VAL A 6 4.543 4.175 -1.980 1.00 0.00 C ATOM 71 C VAL A 6 4.148 4.125 -3.459 1.00 0.00 C ATOM 72 O VAL A 6 2.990 4.248 -3.806 1.00 0.00 O ATOM 73 CB VAL A 6 4.114 2.874 -1.294 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.924 1.705 -1.856 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.363 2.982 0.212 1.00 0.00 C ATOM 0 HA VAL A 6 5.623 4.292 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 6 3.053 2.705 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.617 0.781 -1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.748 1.623 -2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.985 1.877 -1.674 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.057 2.056 0.699 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.424 3.155 0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.785 3.813 0.618 1.00 0.00 H new ATOM 85 N ASP A 7 5.099 3.944 -4.334 1.00 0.00 N ATOM 86 CA ASP A 7 4.774 3.887 -5.788 1.00 0.00 C ATOM 87 C ASP A 7 4.163 2.523 -6.116 1.00 0.00 C ATOM 88 O ASP A 7 4.661 1.496 -5.701 1.00 0.00 O ATOM 89 CB ASP A 7 6.053 4.080 -6.607 1.00 0.00 C ATOM 90 CG ASP A 7 5.693 4.233 -8.087 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.314 3.243 -8.689 1.00 0.00 O ATOM 92 OD2 ASP A 7 5.804 5.339 -8.591 1.00 0.00 O ATOM 0 H ASP A 7 6.087 3.833 -4.105 1.00 0.00 H new ATOM 0 HA ASP A 7 4.064 4.677 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.590 4.962 -6.259 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.718 3.227 -6.470 1.00 0.00 H new ATOM 97 N CYS A 8 3.087 2.502 -6.855 1.00 0.00 N ATOM 98 CA CYS A 8 2.452 1.200 -7.199 1.00 0.00 C ATOM 99 C CYS A 8 2.330 1.071 -8.719 1.00 0.00 C ATOM 100 O CYS A 8 1.247 0.958 -9.255 1.00 0.00 O ATOM 101 CB CYS A 8 1.058 1.131 -6.572 1.00 0.00 C ATOM 102 SG CYS A 8 1.171 1.515 -4.807 1.00 0.00 S ATOM 0 H CYS A 8 2.622 3.327 -7.234 1.00 0.00 H new ATOM 0 HA CYS A 8 3.068 0.387 -6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.390 1.836 -7.066 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.633 0.137 -6.712 1.00 0.00 H new ATOM 107 N SER A 9 3.433 1.085 -9.420 1.00 0.00 N ATOM 108 CA SER A 9 3.371 0.961 -10.905 1.00 0.00 C ATOM 109 C SER A 9 3.446 -0.512 -11.301 1.00 0.00 C ATOM 110 O SER A 9 2.874 -0.935 -12.286 1.00 0.00 O ATOM 111 CB SER A 9 4.538 1.721 -11.534 1.00 0.00 C ATOM 112 OG SER A 9 4.168 2.152 -12.838 1.00 0.00 O ATOM 0 H SER A 9 4.371 1.177 -9.030 1.00 0.00 H new ATOM 0 HA SER A 9 2.432 1.383 -11.262 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.804 2.579 -10.916 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.419 1.081 -11.586 1.00 0.00 H new ATOM 0 HG SER A 9 4.913 2.641 -13.245 1.00 0.00 H new ATOM 118 N GLU A 10 4.146 -1.296 -10.536 1.00 0.00 N ATOM 119 CA GLU A 10 4.262 -2.749 -10.856 1.00 0.00 C ATOM 120 C GLU A 10 3.017 -3.480 -10.348 1.00 0.00 C ATOM 121 O GLU A 10 2.891 -4.681 -10.475 1.00 0.00 O ATOM 122 CB GLU A 10 5.504 -3.324 -10.172 1.00 0.00 C ATOM 123 CG GLU A 10 6.624 -2.281 -10.174 1.00 0.00 C ATOM 124 CD GLU A 10 6.832 -1.754 -11.595 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.036 -0.935 -12.025 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.786 -2.177 -12.227 1.00 0.00 O ATOM 0 H GLU A 10 4.646 -0.996 -9.699 1.00 0.00 H new ATOM 0 HA GLU A 10 4.348 -2.880 -11.935 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.266 -3.614 -9.149 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.832 -4.225 -10.690 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.371 -1.459 -9.504 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.547 -2.724 -9.801 1.00 0.00 H new ATOM 133 N TYR A 11 2.099 -2.758 -9.769 1.00 0.00 N ATOM 134 CA TYR A 11 0.864 -3.378 -9.244 1.00 0.00 C ATOM 135 C TYR A 11 -0.209 -3.352 -10.340 1.00 0.00 C ATOM 136 O TYR A 11 -0.062 -2.658 -11.328 1.00 0.00 O ATOM 137 CB TYR A 11 0.431 -2.562 -8.021 1.00 0.00 C ATOM 138 CG TYR A 11 1.344 -2.914 -6.870 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.029 -3.976 -6.012 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.517 -2.180 -6.669 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.890 -4.301 -4.954 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.375 -2.503 -5.612 1.00 0.00 C ATOM 143 CZ TYR A 11 3.061 -3.562 -4.753 1.00 0.00 C ATOM 144 OH TYR A 11 3.908 -3.880 -3.711 1.00 0.00 O ATOM 0 H TYR A 11 2.159 -1.748 -9.638 1.00 0.00 H new ATOM 0 HA TYR A 11 1.021 -4.417 -8.953 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.486 -1.495 -8.237 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.605 -2.782 -7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.123 -4.544 -6.165 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.761 -1.362 -7.331 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.649 -5.122 -4.294 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.280 -1.934 -5.459 1.00 0.00 H new ATOM 0 HH TYR A 11 4.246 -3.056 -3.302 1.00 0.00 H new ATOM 154 N PRO A 12 -1.248 -4.118 -10.142 1.00 0.00 N ATOM 155 CA PRO A 12 -1.419 -4.954 -8.947 1.00 0.00 C ATOM 156 C PRO A 12 -0.700 -6.296 -9.104 1.00 0.00 C ATOM 157 O PRO A 12 -0.514 -6.796 -10.195 1.00 0.00 O ATOM 158 CB PRO A 12 -2.938 -5.137 -8.864 1.00 0.00 C ATOM 159 CG PRO A 12 -3.494 -4.882 -10.291 1.00 0.00 C ATOM 160 CD PRO A 12 -2.363 -4.215 -11.099 1.00 0.00 C ATOM 0 HA PRO A 12 -0.996 -4.508 -8.047 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.189 -6.142 -8.524 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.374 -4.440 -8.148 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.803 -5.817 -10.758 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.373 -4.239 -10.254 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.090 -4.811 -11.970 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.661 -3.233 -11.465 1.00 0.00 H new ATOM 168 N LYS A 13 -0.287 -6.872 -8.007 1.00 0.00 N ATOM 169 CA LYS A 13 0.432 -8.173 -8.061 1.00 0.00 C ATOM 170 C LYS A 13 -0.499 -9.297 -7.593 1.00 0.00 C ATOM 171 O LYS A 13 -1.259 -9.116 -6.663 1.00 0.00 O ATOM 172 CB LYS A 13 1.639 -8.108 -7.127 1.00 0.00 C ATOM 173 CG LYS A 13 2.917 -7.935 -7.945 1.00 0.00 C ATOM 174 CD LYS A 13 4.125 -8.278 -7.073 1.00 0.00 C ATOM 175 CE LYS A 13 5.388 -8.311 -7.937 1.00 0.00 C ATOM 176 NZ LYS A 13 6.286 -9.399 -7.459 1.00 0.00 N ATOM 0 H LYS A 13 -0.419 -6.492 -7.070 1.00 0.00 H new ATOM 0 HA LYS A 13 0.755 -8.370 -9.083 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.527 -7.277 -6.430 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.698 -9.018 -6.531 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.892 -8.582 -8.822 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.995 -6.910 -8.307 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.235 -7.540 -6.279 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.976 -9.244 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.123 -8.476 -8.981 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.902 -7.351 -7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.145 -9.423 -8.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.548 -9.223 -6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.793 -10.312 -7.530 1.00 0.00 H new ATOM 190 N PRO A 14 -0.408 -10.429 -8.249 1.00 0.00 N ATOM 191 CA PRO A 14 -1.230 -11.606 -7.914 1.00 0.00 C ATOM 192 C PRO A 14 -0.633 -12.351 -6.719 1.00 0.00 C ATOM 193 O PRO A 14 -0.991 -13.475 -6.429 1.00 0.00 O ATOM 194 CB PRO A 14 -1.161 -12.461 -9.182 1.00 0.00 C ATOM 195 CG PRO A 14 0.123 -12.027 -9.930 1.00 0.00 C ATOM 196 CD PRO A 14 0.503 -10.635 -9.396 1.00 0.00 C ATOM 0 HA PRO A 14 -2.252 -11.352 -7.632 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.127 -13.522 -8.934 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.043 -12.307 -9.803 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.930 -12.740 -9.758 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.049 -11.994 -11.006 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.548 -10.598 -9.087 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.368 -9.866 -10.156 1.00 0.00 H new ATOM 204 N ALA A 15 0.275 -11.727 -6.027 1.00 0.00 N ATOM 205 CA ALA A 15 0.909 -12.380 -4.847 1.00 0.00 C ATOM 206 C ALA A 15 1.546 -11.307 -3.960 1.00 0.00 C ATOM 207 O ALA A 15 2.042 -10.307 -4.440 1.00 0.00 O ATOM 208 CB ALA A 15 1.987 -13.358 -5.323 1.00 0.00 C ATOM 0 H ALA A 15 0.609 -10.785 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 15 0.154 -12.924 -4.279 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.451 -13.836 -4.460 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.533 -14.118 -5.959 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.745 -12.817 -5.889 1.00 0.00 H new ATOM 214 N CYS A 16 1.532 -11.500 -2.668 1.00 0.00 N ATOM 215 CA CYS A 16 2.131 -10.481 -1.759 1.00 0.00 C ATOM 216 C CYS A 16 3.202 -11.130 -0.881 1.00 0.00 C ATOM 217 O CYS A 16 3.153 -12.309 -0.590 1.00 0.00 O ATOM 218 CB CYS A 16 1.037 -9.888 -0.869 1.00 0.00 C ATOM 219 SG CYS A 16 -0.284 -9.219 -1.907 1.00 0.00 S ATOM 0 H CYS A 16 1.133 -12.316 -2.204 1.00 0.00 H new ATOM 0 HA CYS A 16 2.587 -9.692 -2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.639 -10.654 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.452 -9.102 -0.238 1.00 0.00 H new ATOM 224 N THR A 17 4.168 -10.364 -0.451 1.00 0.00 N ATOM 225 CA THR A 17 5.243 -10.927 0.415 1.00 0.00 C ATOM 226 C THR A 17 4.621 -11.449 1.711 1.00 0.00 C ATOM 227 O THR A 17 3.419 -11.579 1.822 1.00 0.00 O ATOM 228 CB THR A 17 6.261 -9.830 0.739 1.00 0.00 C ATOM 229 OG1 THR A 17 5.606 -8.570 0.753 1.00 0.00 O ATOM 230 CG2 THR A 17 7.361 -9.823 -0.324 1.00 0.00 C ATOM 0 H THR A 17 4.259 -9.370 -0.663 1.00 0.00 H new ATOM 0 HA THR A 17 5.745 -11.744 -0.104 1.00 0.00 H new ATOM 0 HB THR A 17 6.705 -10.021 1.716 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.178 -7.909 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.085 -9.042 -0.093 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.862 -10.791 -0.335 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.920 -9.631 -1.302 1.00 0.00 H new ATOM 238 N LEU A 18 5.425 -11.756 2.694 1.00 0.00 N ATOM 239 CA LEU A 18 4.860 -12.274 3.968 1.00 0.00 C ATOM 240 C LEU A 18 5.337 -11.421 5.149 1.00 0.00 C ATOM 241 O LEU A 18 4.750 -11.447 6.212 1.00 0.00 O ATOM 242 CB LEU A 18 5.313 -13.719 4.171 1.00 0.00 C ATOM 243 CG LEU A 18 6.814 -13.746 4.462 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.046 -14.206 5.902 1.00 0.00 C ATOM 245 CD2 LEU A 18 7.503 -14.718 3.501 1.00 0.00 C ATOM 0 H LEU A 18 6.441 -11.670 2.668 1.00 0.00 H new ATOM 0 HA LEU A 18 3.772 -12.229 3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.763 -14.171 4.997 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.093 -14.309 3.281 1.00 0.00 H new ATOM 0 HG LEU A 18 7.227 -12.746 4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.116 -14.225 6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.556 -13.515 6.588 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.632 -15.205 6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.573 -14.737 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.089 -15.717 3.636 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.338 -14.392 2.474 1.00 0.00 H new ATOM 257 N GLU A 19 6.387 -10.662 4.981 1.00 0.00 N ATOM 258 CA GLU A 19 6.867 -9.819 6.101 1.00 0.00 C ATOM 259 C GLU A 19 5.723 -8.924 6.547 1.00 0.00 C ATOM 260 O GLU A 19 4.584 -9.123 6.173 1.00 0.00 O ATOM 261 CB GLU A 19 8.051 -8.962 5.641 1.00 0.00 C ATOM 262 CG GLU A 19 7.709 -8.274 4.318 1.00 0.00 C ATOM 263 CD GLU A 19 8.287 -9.087 3.158 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.774 -10.177 3.410 1.00 0.00 O ATOM 265 OE2 GLU A 19 8.232 -8.607 2.037 1.00 0.00 O ATOM 0 H GLU A 19 6.927 -10.593 4.119 1.00 0.00 H new ATOM 0 HA GLU A 19 7.197 -10.447 6.928 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.288 -8.216 6.399 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.937 -9.585 5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.628 -8.185 4.211 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.115 -7.263 4.306 1.00 0.00 H new ATOM 272 N TYR A 20 6.007 -7.947 7.340 1.00 0.00 N ATOM 273 CA TYR A 20 4.914 -7.052 7.801 1.00 0.00 C ATOM 274 C TYR A 20 5.330 -5.589 7.731 1.00 0.00 C ATOM 275 O TYR A 20 6.367 -5.183 8.217 1.00 0.00 O ATOM 276 CB TYR A 20 4.515 -7.399 9.231 1.00 0.00 C ATOM 277 CG TYR A 20 3.201 -6.727 9.557 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.144 -6.782 8.640 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.040 -6.051 10.773 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.925 -6.162 8.937 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.819 -5.431 11.071 1.00 0.00 C ATOM 282 CZ TYR A 20 0.763 -5.486 10.153 1.00 0.00 C ATOM 283 OH TYR A 20 -0.440 -4.875 10.447 1.00 0.00 O ATOM 0 H TYR A 20 6.938 -7.724 7.691 1.00 0.00 H new ATOM 0 HA TYR A 20 4.062 -7.201 7.138 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.423 -8.479 9.344 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.287 -7.071 9.927 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.270 -7.303 7.703 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.855 -6.008 11.480 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.110 -6.205 8.229 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.692 -4.911 12.009 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.474 -4.664 11.403 1.00 0.00 H new ATOM 293 N ARG A 21 4.489 -4.804 7.137 1.00 0.00 N ATOM 294 CA ARG A 21 4.733 -3.342 7.004 1.00 0.00 C ATOM 295 C ARG A 21 3.381 -2.697 6.713 1.00 0.00 C ATOM 296 O ARG A 21 3.066 -2.409 5.578 1.00 0.00 O ATOM 297 CB ARG A 21 5.697 -3.075 5.847 1.00 0.00 C ATOM 298 CG ARG A 21 7.136 -3.247 6.332 1.00 0.00 C ATOM 299 CD ARG A 21 7.934 -1.979 6.020 1.00 0.00 C ATOM 300 NE ARG A 21 9.189 -1.973 6.824 1.00 0.00 N ATOM 301 CZ ARG A 21 9.135 -2.135 8.118 1.00 0.00 C ATOM 302 NH1 ARG A 21 8.015 -1.933 8.755 1.00 0.00 N ATOM 303 NH2 ARG A 21 10.203 -2.498 8.774 1.00 0.00 N ATOM 0 H ARG A 21 3.612 -5.121 6.723 1.00 0.00 H new ATOM 0 HA ARG A 21 5.177 -2.934 7.912 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.495 -3.762 5.025 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.550 -2.066 5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.149 -3.443 7.404 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.595 -4.107 5.845 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.170 -1.937 4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.338 -1.096 6.249 1.00 0.00 H new ATOM 0 HE ARG A 21 10.090 -1.842 6.363 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.181 -1.648 8.242 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.973 -2.060 9.766 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.079 -2.655 8.276 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.162 -2.625 9.785 1.00 0.00 H new ATOM 317 N PRO A 22 2.604 -2.528 7.748 1.00 0.00 N ATOM 318 CA PRO A 22 1.242 -1.980 7.632 1.00 0.00 C ATOM 319 C PRO A 22 1.229 -0.547 7.142 1.00 0.00 C ATOM 320 O PRO A 22 1.687 0.342 7.811 1.00 0.00 O ATOM 321 CB PRO A 22 0.681 -2.082 9.056 1.00 0.00 C ATOM 322 CG PRO A 22 1.902 -2.205 9.992 1.00 0.00 C ATOM 323 CD PRO A 22 3.026 -2.815 9.136 1.00 0.00 C ATOM 0 HA PRO A 22 0.650 -2.526 6.897 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.087 -1.202 9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.026 -2.947 9.155 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.194 -1.231 10.384 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.675 -2.839 10.849 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.992 -2.363 9.362 1.00 0.00 H new ATOM 0 HD3 PRO A 22 3.126 -3.886 9.311 1.00 0.00 H new ATOM 331 N LEU A 23 0.686 -0.309 5.978 1.00 0.00 N ATOM 332 CA LEU A 23 0.624 1.082 5.482 1.00 0.00 C ATOM 333 C LEU A 23 -0.838 1.501 5.450 1.00 0.00 C ATOM 334 O LEU A 23 -1.705 0.715 5.126 1.00 0.00 O ATOM 335 CB LEU A 23 1.224 1.138 4.089 1.00 0.00 C ATOM 336 CG LEU A 23 2.453 0.239 4.060 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.231 -0.894 3.071 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.662 1.052 3.634 1.00 0.00 C ATOM 0 H LEU A 23 0.288 -1.015 5.359 1.00 0.00 H new ATOM 0 HA LEU A 23 1.186 1.756 6.129 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.495 0.809 3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.497 2.162 3.834 1.00 0.00 H new ATOM 0 HG LEU A 23 2.623 -0.176 5.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.111 -1.537 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.362 -1.478 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.061 -0.481 2.077 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.543 0.410 3.613 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.490 1.466 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.822 1.864 4.343 1.00 0.00 H new ATOM 350 N CYS A 24 -1.132 2.718 5.791 1.00 0.00 N ATOM 351 CA CYS A 24 -2.563 3.144 5.775 1.00 0.00 C ATOM 352 C CYS A 24 -2.863 3.829 4.444 1.00 0.00 C ATOM 353 O CYS A 24 -1.971 4.260 3.741 1.00 0.00 O ATOM 354 CB CYS A 24 -2.859 4.093 6.941 1.00 0.00 C ATOM 355 SG CYS A 24 -4.519 4.790 6.762 1.00 0.00 S ATOM 0 H CYS A 24 -0.460 3.431 6.077 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.200 2.267 5.887 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.780 3.557 7.887 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.120 4.894 6.966 1.00 0.00 H new ATOM 360 N GLY A 25 -4.108 3.900 4.081 1.00 0.00 N ATOM 361 CA GLY A 25 -4.475 4.521 2.781 1.00 0.00 C ATOM 362 C GLY A 25 -5.571 5.562 2.955 1.00 0.00 C ATOM 363 O GLY A 25 -6.105 5.746 4.028 1.00 0.00 O ATOM 0 H GLY A 25 -4.894 3.553 4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.595 4.987 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.811 3.749 2.089 1.00 0.00 H new ATOM 367 N SER A 26 -5.865 6.288 1.909 1.00 0.00 N ATOM 368 CA SER A 26 -6.888 7.369 2.005 1.00 0.00 C ATOM 369 C SER A 26 -8.236 6.825 2.508 1.00 0.00 C ATOM 370 O SER A 26 -8.924 7.480 3.263 1.00 0.00 O ATOM 371 CB SER A 26 -7.078 8.004 0.627 1.00 0.00 C ATOM 372 OG SER A 26 -8.383 8.564 0.544 1.00 0.00 O ATOM 0 H SER A 26 -5.439 6.178 0.989 1.00 0.00 H new ATOM 0 HA SER A 26 -6.535 8.112 2.720 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.327 8.777 0.463 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.941 7.255 -0.153 1.00 0.00 H new ATOM 0 HG SER A 26 -8.508 8.973 -0.338 1.00 0.00 H new ATOM 378 N ASP A 27 -8.631 5.649 2.096 1.00 0.00 N ATOM 379 CA ASP A 27 -9.948 5.108 2.561 1.00 0.00 C ATOM 380 C ASP A 27 -10.030 5.168 4.092 1.00 0.00 C ATOM 381 O ASP A 27 -11.103 5.116 4.660 1.00 0.00 O ATOM 382 CB ASP A 27 -10.116 3.662 2.094 1.00 0.00 C ATOM 383 CG ASP A 27 -8.758 2.966 2.061 1.00 0.00 C ATOM 384 OD1 ASP A 27 -7.855 3.433 2.735 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.646 1.975 1.361 1.00 0.00 O ATOM 0 H ASP A 27 -8.107 5.043 1.464 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.746 5.716 2.135 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.791 3.130 2.765 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.569 3.641 1.103 1.00 0.00 H new ATOM 390 N ASN A 28 -8.902 5.281 4.750 1.00 0.00 N ATOM 391 CA ASN A 28 -8.871 5.360 6.245 1.00 0.00 C ATOM 392 C ASN A 28 -8.723 3.963 6.850 1.00 0.00 C ATOM 393 O ASN A 28 -9.140 3.715 7.964 1.00 0.00 O ATOM 394 CB ASN A 28 -10.148 6.014 6.773 1.00 0.00 C ATOM 395 CG ASN A 28 -9.832 6.796 8.048 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.160 7.808 8.004 1.00 0.00 O ATOM 397 ND2 ASN A 28 -10.292 6.367 9.191 1.00 0.00 N ATOM 0 H ASN A 28 -7.985 5.323 4.306 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.014 5.968 6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.566 6.681 6.019 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.901 5.253 6.978 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -10.088 6.881 10.048 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.856 5.518 9.227 1.00 0.00 H new ATOM 404 N LYS A 29 -8.126 3.046 6.138 1.00 0.00 N ATOM 405 CA LYS A 29 -7.950 1.677 6.693 1.00 0.00 C ATOM 406 C LYS A 29 -6.469 1.309 6.677 1.00 0.00 C ATOM 407 O LYS A 29 -5.631 2.072 6.239 1.00 0.00 O ATOM 408 CB LYS A 29 -8.736 0.655 5.862 1.00 0.00 C ATOM 409 CG LYS A 29 -9.256 1.297 4.579 1.00 0.00 C ATOM 410 CD LYS A 29 -10.311 0.389 3.941 1.00 0.00 C ATOM 411 CE LYS A 29 -9.677 -0.955 3.576 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.528 -2.064 4.094 1.00 0.00 N ATOM 0 H LYS A 29 -7.754 3.187 5.199 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.326 1.663 7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.096 -0.193 5.618 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.571 0.267 6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.687 2.274 4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.433 1.460 3.883 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.140 0.236 4.632 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.722 0.863 3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.572 -1.038 2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.675 -1.023 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.097 -2.977 3.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.606 -1.988 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.475 -2.002 3.670 1.00 0.00 H new ATOM 426 N THR A 30 -6.145 0.143 7.152 1.00 0.00 N ATOM 427 CA THR A 30 -4.718 -0.284 7.168 1.00 0.00 C ATOM 428 C THR A 30 -4.496 -1.352 6.097 1.00 0.00 C ATOM 429 O THR A 30 -5.424 -1.976 5.620 1.00 0.00 O ATOM 430 CB THR A 30 -4.366 -0.860 8.546 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.422 0.178 9.515 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.955 -1.458 8.519 1.00 0.00 C ATOM 0 H THR A 30 -6.806 -0.535 7.531 1.00 0.00 H new ATOM 0 HA THR A 30 -4.081 0.576 6.964 1.00 0.00 H new ATOM 0 HB THR A 30 -5.079 -1.643 8.802 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.519 -0.213 10.408 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.713 -1.865 9.501 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.911 -2.254 7.776 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.235 -0.681 8.261 1.00 0.00 H new ATOM 440 N TYR A 31 -3.267 -1.577 5.736 1.00 0.00 N ATOM 441 CA TYR A 31 -2.952 -2.610 4.719 1.00 0.00 C ATOM 442 C TYR A 31 -1.891 -3.527 5.308 1.00 0.00 C ATOM 443 O TYR A 31 -0.837 -3.074 5.699 1.00 0.00 O ATOM 444 CB TYR A 31 -2.440 -1.955 3.427 1.00 0.00 C ATOM 445 CG TYR A 31 -3.579 -1.229 2.761 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.504 -1.944 1.991 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.719 0.154 2.918 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.565 -1.274 1.376 1.00 0.00 C ATOM 449 CE2 TYR A 31 -4.781 0.823 2.304 1.00 0.00 C ATOM 450 CZ TYR A 31 -5.704 0.109 1.534 1.00 0.00 C ATOM 451 OH TYR A 31 -6.750 0.768 0.927 1.00 0.00 O ATOM 0 H TYR A 31 -2.457 -1.081 6.108 1.00 0.00 H new ATOM 0 HA TYR A 31 -3.847 -3.178 4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.631 -1.260 3.652 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.033 -2.712 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.398 -3.012 1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.006 0.705 3.514 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.277 -1.824 0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.889 1.891 2.424 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.413 1.022 1.603 1.00 0.00 H new ATOM 461 N GLY A 32 -2.180 -4.801 5.411 1.00 0.00 N ATOM 462 CA GLY A 32 -1.205 -5.753 6.021 1.00 0.00 C ATOM 463 C GLY A 32 0.227 -5.330 5.697 1.00 0.00 C ATOM 464 O GLY A 32 1.042 -5.144 6.580 1.00 0.00 O ATOM 0 H GLY A 32 -3.054 -5.223 5.097 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.346 -5.785 7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.387 -6.760 5.646 1.00 0.00 H new ATOM 468 N ASN A 33 0.542 -5.156 4.444 1.00 0.00 N ATOM 469 CA ASN A 33 1.921 -4.725 4.091 1.00 0.00 C ATOM 470 C ASN A 33 1.905 -3.952 2.780 1.00 0.00 C ATOM 471 O ASN A 33 0.868 -3.546 2.294 1.00 0.00 O ATOM 472 CB ASN A 33 2.851 -5.936 3.975 1.00 0.00 C ATOM 473 CG ASN A 33 2.317 -6.923 2.937 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.337 -6.658 2.271 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.933 -8.065 2.774 1.00 0.00 N ATOM 0 H ASN A 33 -0.091 -5.292 3.656 1.00 0.00 H new ATOM 0 HA ASN A 33 2.295 -4.077 4.883 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.851 -5.608 3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.938 -6.429 4.943 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.590 -8.736 2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.756 -8.285 3.335 1.00 0.00 H new ATOM 482 N LYS A 34 3.054 -3.721 2.220 1.00 0.00 N ATOM 483 CA LYS A 34 3.114 -2.944 0.957 1.00 0.00 C ATOM 484 C LYS A 34 2.155 -3.537 -0.079 1.00 0.00 C ATOM 485 O LYS A 34 1.256 -2.874 -0.532 1.00 0.00 O ATOM 486 CB LYS A 34 4.543 -2.943 0.405 1.00 0.00 C ATOM 487 CG LYS A 34 5.259 -4.242 0.789 1.00 0.00 C ATOM 488 CD LYS A 34 6.212 -4.658 -0.336 1.00 0.00 C ATOM 489 CE LYS A 34 5.407 -5.107 -1.559 1.00 0.00 C ATOM 490 NZ LYS A 34 5.609 -6.567 -1.777 1.00 0.00 N ATOM 0 H LYS A 34 3.954 -4.036 2.582 1.00 0.00 H new ATOM 0 HA LYS A 34 2.814 -1.917 1.167 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.522 -2.838 -0.680 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.092 -2.087 0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.815 -4.102 1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.529 -5.031 0.971 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.861 -3.824 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.858 -5.468 0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.349 -4.894 -1.410 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.723 -4.549 -2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.854 -6.934 -2.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.532 -6.726 -2.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.582 -7.061 -0.862 1.00 0.00 H new ATOM 504 N CYS A 35 2.337 -4.767 -0.466 1.00 0.00 N ATOM 505 CA CYS A 35 1.430 -5.366 -1.480 1.00 0.00 C ATOM 506 C CYS A 35 -0.025 -5.003 -1.176 1.00 0.00 C ATOM 507 O CYS A 35 -0.685 -4.355 -1.958 1.00 0.00 O ATOM 508 CB CYS A 35 1.582 -6.885 -1.466 1.00 0.00 C ATOM 509 SG CYS A 35 0.556 -7.601 -2.774 1.00 0.00 S ATOM 0 H CYS A 35 3.075 -5.383 -0.124 1.00 0.00 H new ATOM 0 HA CYS A 35 1.696 -4.975 -2.462 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.626 -7.159 -1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.284 -7.283 -0.496 1.00 0.00 H new ATOM 514 N ASN A 36 -0.535 -5.432 -0.056 1.00 0.00 N ATOM 515 CA ASN A 36 -1.957 -5.127 0.282 1.00 0.00 C ATOM 516 C ASN A 36 -2.239 -3.630 0.098 1.00 0.00 C ATOM 517 O ASN A 36 -3.329 -3.238 -0.271 1.00 0.00 O ATOM 518 CB ASN A 36 -2.232 -5.517 1.735 1.00 0.00 C ATOM 519 CG ASN A 36 -2.506 -7.019 1.817 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.640 -7.448 1.741 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.506 -7.842 1.967 1.00 0.00 N ATOM 0 H ASN A 36 -0.031 -5.980 0.641 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.606 -5.696 -0.384 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.378 -5.258 2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.087 -4.959 2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.676 -8.846 2.021 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.554 -7.482 2.031 1.00 0.00 H new ATOM 528 N PHE A 37 -1.277 -2.793 0.370 1.00 0.00 N ATOM 529 CA PHE A 37 -1.497 -1.321 0.232 1.00 0.00 C ATOM 530 C PHE A 37 -1.613 -0.923 -1.243 1.00 0.00 C ATOM 531 O PHE A 37 -2.602 -0.375 -1.693 1.00 0.00 O ATOM 532 CB PHE A 37 -0.317 -0.571 0.866 1.00 0.00 C ATOM 533 CG PHE A 37 -0.440 0.887 0.563 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.661 1.525 0.720 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.667 1.583 0.094 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.783 2.885 0.403 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.558 2.940 -0.219 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.671 3.590 -0.066 1.00 0.00 C ATOM 0 H PHE A 37 -0.344 -3.063 0.683 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.426 -1.059 0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.306 -0.731 1.944 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.625 -0.957 0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.516 0.976 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.612 1.075 -0.029 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.732 3.386 0.521 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.419 3.485 -0.578 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.761 4.638 -0.311 1.00 0.00 H new ATOM 548 N CYS A 38 -0.589 -1.184 -1.980 1.00 0.00 N ATOM 549 CA CYS A 38 -0.564 -0.830 -3.429 1.00 0.00 C ATOM 550 C CYS A 38 -1.782 -1.410 -4.132 1.00 0.00 C ATOM 551 O CYS A 38 -2.273 -0.841 -5.079 1.00 0.00 O ATOM 552 CB CYS A 38 0.711 -1.384 -4.068 1.00 0.00 C ATOM 553 SG CYS A 38 2.016 -0.131 -3.995 1.00 0.00 S ATOM 0 H CYS A 38 0.258 -1.639 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.582 0.255 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.029 -2.287 -3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.519 -1.665 -5.104 1.00 0.00 H new ATOM 558 N ASN A 39 -2.287 -2.522 -3.684 1.00 0.00 N ATOM 559 CA ASN A 39 -3.485 -3.087 -4.347 1.00 0.00 C ATOM 560 C ASN A 39 -4.634 -2.102 -4.152 1.00 0.00 C ATOM 561 O ASN A 39 -5.412 -1.855 -5.047 1.00 0.00 O ATOM 562 CB ASN A 39 -3.834 -4.433 -3.713 1.00 0.00 C ATOM 563 CG ASN A 39 -3.394 -5.554 -4.637 1.00 0.00 C ATOM 564 OD1 ASN A 39 -4.160 -6.023 -5.456 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.186 -6.008 -4.541 1.00 0.00 N ATOM 0 H ASN A 39 -1.925 -3.058 -2.895 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.300 -3.244 -5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.342 -4.530 -2.745 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.907 -4.495 -3.533 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.874 -6.762 -5.154 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.546 -5.612 -3.853 1.00 0.00 H new ATOM 572 N ALA A 40 -4.714 -1.513 -2.990 1.00 0.00 N ATOM 573 CA ALA A 40 -5.778 -0.510 -2.719 1.00 0.00 C ATOM 574 C ALA A 40 -5.507 0.715 -3.590 1.00 0.00 C ATOM 575 O ALA A 40 -6.375 1.524 -3.847 1.00 0.00 O ATOM 576 CB ALA A 40 -5.715 -0.112 -1.246 1.00 0.00 C ATOM 0 H ALA A 40 -4.080 -1.687 -2.210 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.763 -0.919 -2.943 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.491 0.624 -1.034 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.871 -0.993 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.738 0.318 -1.027 1.00 0.00 H new ATOM 582 N VAL A 41 -4.291 0.847 -4.039 1.00 0.00 N ATOM 583 CA VAL A 41 -3.922 2.002 -4.899 1.00 0.00 C ATOM 584 C VAL A 41 -4.271 1.674 -6.351 1.00 0.00 C ATOM 585 O VAL A 41 -4.608 2.538 -7.136 1.00 0.00 O ATOM 586 CB VAL A 41 -2.418 2.232 -4.777 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.938 3.186 -5.875 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.119 2.825 -3.401 1.00 0.00 C ATOM 0 H VAL A 41 -3.530 0.196 -3.844 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.463 2.896 -4.589 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.893 1.284 -4.891 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.864 3.342 -5.777 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.155 2.754 -6.852 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.454 4.141 -5.778 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.047 2.994 -3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.647 3.772 -3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.450 2.133 -2.627 1.00 0.00 H new ATOM 598 N VAL A 42 -4.182 0.426 -6.707 1.00 0.00 N ATOM 599 CA VAL A 42 -4.495 0.012 -8.102 1.00 0.00 C ATOM 600 C VAL A 42 -6.009 -0.149 -8.263 1.00 0.00 C ATOM 601 O VAL A 42 -6.528 -0.196 -9.360 1.00 0.00 O ATOM 602 CB VAL A 42 -3.792 -1.322 -8.385 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.371 -1.270 -7.828 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.555 -2.464 -7.712 1.00 0.00 C ATOM 0 H VAL A 42 -3.903 -0.333 -6.086 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.147 0.768 -8.805 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.763 -1.493 -9.461 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.867 -2.216 -8.027 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.822 -0.459 -8.307 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.408 -1.098 -6.752 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.051 -3.409 -7.917 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.587 -2.296 -6.636 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.571 -2.503 -8.104 1.00 0.00 H new ATOM 614 N GLU A 43 -6.715 -0.231 -7.172 1.00 0.00 N ATOM 615 CA GLU A 43 -8.192 -0.386 -7.240 1.00 0.00 C ATOM 616 C GLU A 43 -8.833 0.996 -7.211 1.00 0.00 C ATOM 617 O GLU A 43 -9.875 1.227 -7.792 1.00 0.00 O ATOM 618 CB GLU A 43 -8.672 -1.194 -6.031 1.00 0.00 C ATOM 619 CG GLU A 43 -7.978 -0.713 -4.779 1.00 0.00 C ATOM 620 CD GLU A 43 -9.019 -0.411 -3.700 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.028 -1.094 -3.672 1.00 0.00 O ATOM 622 OE2 GLU A 43 -8.787 0.499 -2.920 1.00 0.00 O ATOM 0 H GLU A 43 -6.328 -0.197 -6.229 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.470 -0.905 -8.157 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.752 -1.092 -5.920 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.467 -2.253 -6.186 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.280 -1.471 -4.424 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.394 0.181 -4.996 1.00 0.00 H new ATOM 629 N SER A 44 -8.215 1.913 -6.525 1.00 0.00 N ATOM 630 CA SER A 44 -8.781 3.286 -6.435 1.00 0.00 C ATOM 631 C SER A 44 -8.308 4.120 -7.625 1.00 0.00 C ATOM 632 O SER A 44 -8.484 5.322 -7.662 1.00 0.00 O ATOM 633 CB SER A 44 -8.317 3.943 -5.135 1.00 0.00 C ATOM 634 OG SER A 44 -6.936 4.262 -5.237 1.00 0.00 O ATOM 0 H SER A 44 -7.340 1.771 -6.021 1.00 0.00 H new ATOM 0 HA SER A 44 -9.869 3.228 -6.447 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.897 4.845 -4.943 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.486 3.271 -4.294 1.00 0.00 H new ATOM 0 HG SER A 44 -6.421 3.442 -5.390 1.00 0.00 H new ATOM 640 N ASN A 45 -7.697 3.498 -8.594 1.00 0.00 N ATOM 641 CA ASN A 45 -7.204 4.260 -9.771 1.00 0.00 C ATOM 642 C ASN A 45 -5.945 5.031 -9.369 1.00 0.00 C ATOM 643 O ASN A 45 -5.429 5.836 -10.120 1.00 0.00 O ATOM 644 CB ASN A 45 -8.278 5.247 -10.234 1.00 0.00 C ATOM 645 CG ASN A 45 -8.296 5.302 -11.762 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.768 4.428 -12.420 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.887 6.301 -12.360 1.00 0.00 N ATOM 0 H ASN A 45 -7.518 2.494 -8.620 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.976 3.572 -10.585 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.255 4.940 -9.859 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.077 6.238 -9.826 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.905 6.347 -13.379 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.331 7.035 -11.808 1.00 0.00 H new ATOM 654 N GLY A 46 -5.452 4.789 -8.186 1.00 0.00 N ATOM 655 CA GLY A 46 -4.229 5.500 -7.715 1.00 0.00 C ATOM 656 C GLY A 46 -4.615 6.862 -7.142 1.00 0.00 C ATOM 657 O GLY A 46 -3.776 7.710 -6.910 1.00 0.00 O ATOM 0 H GLY A 46 -5.846 4.124 -7.520 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.721 4.906 -6.956 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.529 5.627 -8.541 1.00 0.00 H new ATOM 661 N THR A 47 -5.878 7.074 -6.895 1.00 0.00 N ATOM 662 CA THR A 47 -6.316 8.376 -6.317 1.00 0.00 C ATOM 663 C THR A 47 -6.374 8.250 -4.792 1.00 0.00 C ATOM 664 O THR A 47 -6.723 9.181 -4.093 1.00 0.00 O ATOM 665 CB THR A 47 -7.704 8.734 -6.854 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.051 10.044 -6.425 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.734 7.734 -6.325 1.00 0.00 C ATOM 0 H THR A 47 -6.626 6.402 -7.068 1.00 0.00 H new ATOM 0 HA THR A 47 -5.611 9.159 -6.596 1.00 0.00 H new ATOM 0 HB THR A 47 -7.692 8.697 -7.943 1.00 0.00 H new ATOM 0 HG1 THR A 47 -7.740 10.180 -5.506 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.721 7.991 -6.709 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.468 6.729 -6.653 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.748 7.768 -5.236 1.00 0.00 H new ATOM 675 N LEU A 48 -6.034 7.101 -4.271 1.00 0.00 N ATOM 676 CA LEU A 48 -6.058 6.892 -2.811 1.00 0.00 C ATOM 677 C LEU A 48 -4.794 7.495 -2.209 1.00 0.00 C ATOM 678 O LEU A 48 -4.820 8.503 -1.535 1.00 0.00 O ATOM 679 CB LEU A 48 -6.111 5.371 -2.582 1.00 0.00 C ATOM 680 CG LEU A 48 -5.280 4.942 -1.370 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.169 4.136 -0.449 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.104 4.077 -1.833 1.00 0.00 C ATOM 0 H LEU A 48 -5.737 6.290 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.917 7.369 -2.339 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.146 5.062 -2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.746 4.858 -3.472 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.891 5.818 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.597 3.819 0.423 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.011 4.749 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.540 3.258 -0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.514 3.773 -0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.483 3.192 -2.344 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.478 4.650 -2.516 1.00 0.00 H new ATOM 694 N THR A 49 -3.696 6.854 -2.454 1.00 0.00 N ATOM 695 CA THR A 49 -2.392 7.312 -1.928 1.00 0.00 C ATOM 696 C THR A 49 -2.244 6.898 -0.474 1.00 0.00 C ATOM 697 O THR A 49 -3.204 6.740 0.261 1.00 0.00 O ATOM 698 CB THR A 49 -2.263 8.821 -2.044 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.818 9.445 -0.894 1.00 0.00 O ATOM 700 CG2 THR A 49 -2.983 9.294 -3.296 1.00 0.00 C ATOM 0 H THR A 49 -3.647 6.004 -3.015 1.00 0.00 H new ATOM 0 HA THR A 49 -1.603 6.848 -2.520 1.00 0.00 H new ATOM 0 HB THR A 49 -1.209 9.091 -2.113 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.795 9.458 -0.968 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.892 10.377 -3.381 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.538 8.822 -4.172 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.037 9.023 -3.234 1.00 0.00 H new ATOM 708 N LEU A 50 -1.029 6.718 -0.073 1.00 0.00 N ATOM 709 CA LEU A 50 -0.725 6.309 1.310 1.00 0.00 C ATOM 710 C LEU A 50 -1.024 7.486 2.246 1.00 0.00 C ATOM 711 O LEU A 50 -0.939 8.633 1.856 1.00 0.00 O ATOM 712 CB LEU A 50 0.765 5.959 1.364 1.00 0.00 C ATOM 713 CG LEU A 50 1.243 5.813 2.804 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.536 4.344 3.079 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.517 6.635 2.987 1.00 0.00 C ATOM 0 H LEU A 50 -0.209 6.842 -0.666 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.325 5.452 1.617 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.943 5.030 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.343 6.736 0.863 1.00 0.00 H new ATOM 0 HG LEU A 50 0.478 6.168 3.495 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.879 4.228 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.629 3.758 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.310 3.993 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.868 6.538 4.014 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.286 6.272 2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.308 7.683 2.773 1.00 0.00 H new ATOM 727 N SER A 51 -1.345 7.218 3.474 1.00 0.00 N ATOM 728 CA SER A 51 -1.617 8.319 4.435 1.00 0.00 C ATOM 729 C SER A 51 -0.356 8.511 5.259 1.00 0.00 C ATOM 730 O SER A 51 0.064 9.605 5.577 1.00 0.00 O ATOM 731 CB SER A 51 -2.755 7.902 5.361 1.00 0.00 C ATOM 732 OG SER A 51 -2.626 6.525 5.672 1.00 0.00 O ATOM 0 H SER A 51 -1.432 6.277 3.859 1.00 0.00 H new ATOM 0 HA SER A 51 -1.893 9.236 3.915 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.732 8.496 6.274 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.716 8.090 4.882 1.00 0.00 H new ATOM 0 HG SER A 51 -3.515 6.134 5.799 1.00 0.00 H new ATOM 738 N HIS A 52 0.232 7.411 5.590 1.00 0.00 N ATOM 739 CA HIS A 52 1.485 7.400 6.399 1.00 0.00 C ATOM 740 C HIS A 52 1.950 5.952 6.540 1.00 0.00 C ATOM 741 O HIS A 52 1.198 5.022 6.309 1.00 0.00 O ATOM 742 CB HIS A 52 1.207 7.952 7.796 1.00 0.00 C ATOM 743 CG HIS A 52 0.205 7.051 8.450 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.153 6.834 9.819 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.780 6.276 7.914 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.844 5.951 10.043 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.443 5.585 8.915 1.00 0.00 N ATOM 0 H HIS A 52 -0.107 6.485 5.330 1.00 0.00 H new ATOM 0 HA HIS A 52 2.243 8.012 5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.126 7.991 8.382 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.824 8.971 7.736 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.754 7.261 10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.010 6.210 6.861 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.121 5.586 11.021 1.00 0.00 H new ATOM 755 N PHE A 53 3.173 5.749 6.928 1.00 0.00 N ATOM 756 CA PHE A 53 3.673 4.358 7.093 1.00 0.00 C ATOM 757 C PHE A 53 3.203 3.799 8.440 1.00 0.00 C ATOM 758 O PHE A 53 3.242 4.466 9.455 1.00 0.00 O ATOM 759 CB PHE A 53 5.198 4.355 7.035 1.00 0.00 C ATOM 760 CG PHE A 53 5.637 4.755 5.650 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.796 3.782 4.654 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.877 6.100 5.359 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.196 4.159 3.366 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.278 6.478 4.074 1.00 0.00 C ATOM 765 CZ PHE A 53 6.439 5.508 3.076 1.00 0.00 C ATOM 0 H PHE A 53 3.849 6.483 7.138 1.00 0.00 H new ATOM 0 HA PHE A 53 3.281 3.733 6.290 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.604 5.047 7.773 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.582 3.365 7.281 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.610 2.742 4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.753 6.849 6.127 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.317 3.411 2.597 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.464 7.518 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.750 5.800 2.084 1.00 0.00 H new ATOM 775 N GLY A 54 2.755 2.576 8.446 1.00 0.00 N ATOM 776 CA GLY A 54 2.270 1.944 9.709 1.00 0.00 C ATOM 777 C GLY A 54 0.749 1.760 9.639 1.00 0.00 C ATOM 778 O GLY A 54 0.145 1.910 8.596 1.00 0.00 O ATOM 0 H GLY A 54 2.703 1.978 7.621 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.757 0.980 9.856 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.532 2.567 10.564 1.00 0.00 H new ATOM 782 N LYS A 55 0.123 1.452 10.744 1.00 0.00 N ATOM 783 CA LYS A 55 -1.357 1.278 10.737 1.00 0.00 C ATOM 784 C LYS A 55 -2.019 2.641 10.948 1.00 0.00 C ATOM 785 O LYS A 55 -1.459 3.522 11.571 1.00 0.00 O ATOM 786 CB LYS A 55 -1.782 0.330 11.866 1.00 0.00 C ATOM 787 CG LYS A 55 -0.615 -0.581 12.258 1.00 0.00 C ATOM 788 CD LYS A 55 -1.153 -1.956 12.657 1.00 0.00 C ATOM 789 CE LYS A 55 -1.398 -1.993 14.167 1.00 0.00 C ATOM 790 NZ LYS A 55 -2.726 -1.387 14.470 1.00 0.00 N ATOM 0 H LYS A 55 0.573 1.314 11.649 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.665 0.854 9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.109 0.907 12.731 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.631 -0.273 11.544 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.080 -0.679 11.424 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.059 -0.142 13.086 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.080 -2.164 12.123 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.442 -2.732 12.375 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.365 -3.022 14.526 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.610 -1.448 14.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -3.015 -1.648 15.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.660 -0.352 14.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -3.431 -1.738 13.791 1.00 0.00 H new ATOM 804 N CYS A 56 -3.204 2.823 10.437 1.00 0.00 N ATOM 805 CA CYS A 56 -3.895 4.130 10.612 1.00 0.00 C ATOM 806 C CYS A 56 -4.378 4.263 12.057 1.00 0.00 C ATOM 807 O CYS A 56 -4.380 5.374 12.560 1.00 0.00 O ATOM 808 CB CYS A 56 -5.096 4.203 9.669 1.00 0.00 C ATOM 809 SG CYS A 56 -4.906 5.620 8.561 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.734 3.250 12.637 1.00 0.00 O ATOM 0 H CYS A 56 -3.724 2.124 9.906 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.201 4.939 10.383 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.174 3.283 9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.018 4.297 10.243 1.00 0.00 H new