USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.1!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot -152:sc= 0.739 USER MOD Single : A 21 ASN : amide:sc= -0.952 K(o=-0.95,f=-0.015) USER MOD Single : B 24 ASN : amide:sc= -2! K(o=-2!,f=-0.81) USER MOD Single : B 25 GLN : amide:sc= -0.463 X(o=-0.46,f=0) USER MOD Single : B 26 HIS : no HD1:sc= -4.43! C(o=-4.4!,f=-6.1!) USER MOD Single : B 30 SER OG : rot 91:sc= 0.093 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.327 7.080 1.047 1.00 0.00 N ATOM 2 CA GLY A 1 -8.197 8.069 0.762 1.00 0.00 C ATOM 3 C GLY A 1 -6.789 7.675 1.052 1.00 0.00 C ATOM 4 O GLY A 1 -6.047 8.405 1.679 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.238 7.510 0.790 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.182 6.216 0.487 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.331 6.840 2.059 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.252 8.333 -0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.406 8.976 1.328 1.00 0.00 H new ATOM 10 N ILE A 2 -6.384 6.517 0.609 1.00 0.00 N ATOM 11 CA ILE A 2 -4.989 6.067 0.868 1.00 0.00 C ATOM 12 C ILE A 2 -4.044 6.706 -0.153 1.00 0.00 C ATOM 13 O ILE A 2 -2.902 6.996 0.141 1.00 0.00 O ATOM 14 CB ILE A 2 -4.914 4.550 0.745 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.687 3.915 1.902 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.452 4.108 0.800 1.00 0.00 C ATOM 17 CD1 ILE A 2 -6.040 2.474 1.543 1.00 0.00 C ATOM 0 H ILE A 2 -6.960 5.863 0.079 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.694 6.368 1.873 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.350 4.234 -0.203 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.087 3.939 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.594 4.484 2.104 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.396 3.023 0.712 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.902 4.567 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.014 4.418 1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.591 2.019 2.366 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.656 2.464 0.644 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.125 1.909 1.363 1.00 0.00 H new ATOM 29 N VAL A 3 -4.513 6.924 -1.352 1.00 0.00 N ATOM 30 CA VAL A 3 -3.644 7.541 -2.394 1.00 0.00 C ATOM 31 C VAL A 3 -3.195 8.925 -1.932 1.00 0.00 C ATOM 32 O VAL A 3 -2.128 9.395 -2.275 1.00 0.00 O ATOM 33 CB VAL A 3 -4.433 7.667 -3.701 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.205 6.374 -3.950 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.423 8.832 -3.600 1.00 0.00 C ATOM 0 H VAL A 3 -5.461 6.701 -1.655 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.767 6.914 -2.556 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.741 7.851 -4.523 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.768 6.460 -4.879 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.506 5.541 -4.025 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.893 6.196 -3.124 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.981 8.917 -4.532 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.115 8.651 -2.778 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.878 9.758 -3.418 1.00 0.00 H new ATOM 45 N GLU A 4 -4.007 9.577 -1.158 1.00 0.00 N ATOM 46 CA GLU A 4 -3.646 10.934 -0.667 1.00 0.00 C ATOM 47 C GLU A 4 -2.659 10.813 0.495 1.00 0.00 C ATOM 48 O GLU A 4 -2.249 11.796 1.078 1.00 0.00 O ATOM 49 CB GLU A 4 -4.911 11.645 -0.192 1.00 0.00 C ATOM 50 CG GLU A 4 -6.054 11.349 -1.167 1.00 0.00 C ATOM 51 CD GLU A 4 -6.782 12.650 -1.508 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.236 13.428 -2.274 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.871 12.849 -0.996 1.00 0.00 O ATOM 0 H GLU A 4 -4.912 9.229 -0.841 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.183 11.505 -1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.176 11.309 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.738 12.719 -0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.662 10.890 -2.075 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.749 10.636 -0.724 1.00 0.00 H new ATOM 60 N GLN A 5 -2.275 9.616 0.837 1.00 0.00 N ATOM 61 CA GLN A 5 -1.317 9.437 1.961 1.00 0.00 C ATOM 62 C GLN A 5 0.065 9.086 1.409 1.00 0.00 C ATOM 63 O GLN A 5 1.075 9.553 1.897 1.00 0.00 O ATOM 64 CB GLN A 5 -1.801 8.301 2.863 1.00 0.00 C ATOM 65 CG GLN A 5 -1.558 8.671 4.327 1.00 0.00 C ATOM 66 CD GLN A 5 -2.752 9.466 4.856 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.888 9.147 4.563 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.542 10.497 5.627 1.00 0.00 N ATOM 0 H GLN A 5 -2.583 8.754 0.387 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.256 10.363 2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.862 8.116 2.695 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.274 7.379 2.618 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.415 7.769 4.922 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.646 9.261 4.418 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.589 10.764 5.873 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.331 11.036 5.984 1.00 0.00 H new ATOM 77 N CYS A 6 0.121 8.251 0.406 1.00 0.00 N ATOM 78 CA CYS A 6 1.442 7.858 -0.160 1.00 0.00 C ATOM 79 C CYS A 6 1.675 8.539 -1.512 1.00 0.00 C ATOM 80 O CYS A 6 2.785 8.911 -1.840 1.00 0.00 O ATOM 81 CB CYS A 6 1.479 6.342 -0.341 1.00 0.00 C ATOM 82 SG CYS A 6 1.373 5.546 1.280 1.00 0.00 S ATOM 0 H CYS A 6 -0.689 7.825 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 6 2.228 8.172 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.652 6.019 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.399 6.046 -0.845 1.00 0.00 H new ATOM 87 N CYS A 7 0.653 8.693 -2.311 1.00 0.00 N ATOM 88 CA CYS A 7 0.854 9.337 -3.641 1.00 0.00 C ATOM 89 C CYS A 7 1.182 10.820 -3.462 1.00 0.00 C ATOM 90 O CYS A 7 1.656 11.469 -4.371 1.00 0.00 O ATOM 91 CB CYS A 7 -0.405 9.199 -4.492 1.00 0.00 C ATOM 92 SG CYS A 7 0.028 9.520 -6.218 1.00 0.00 S ATOM 0 H CYS A 7 -0.303 8.404 -2.103 1.00 0.00 H new ATOM 0 HA CYS A 7 1.684 8.839 -4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.825 8.199 -4.387 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.168 9.902 -4.156 1.00 0.00 H new ATOM 97 N THR A 8 0.944 11.359 -2.300 1.00 0.00 N ATOM 98 CA THR A 8 1.261 12.797 -2.068 1.00 0.00 C ATOM 99 C THR A 8 2.395 12.875 -1.047 1.00 0.00 C ATOM 100 O THR A 8 3.184 13.798 -1.036 1.00 0.00 O ATOM 101 CB THR A 8 0.027 13.524 -1.531 1.00 0.00 C ATOM 102 OG1 THR A 8 0.252 14.926 -1.578 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.233 13.098 -0.087 1.00 0.00 C ATOM 0 H THR A 8 0.544 10.868 -1.501 1.00 0.00 H new ATOM 0 HA THR A 8 1.561 13.271 -3.002 1.00 0.00 H new ATOM 0 HB THR A 8 -0.839 13.270 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.537 15.396 -1.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.113 13.618 0.293 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.403 12.022 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.631 13.350 0.528 1.00 0.00 H new ATOM 111 N SER A 9 2.483 11.889 -0.199 1.00 0.00 N ATOM 112 CA SER A 9 3.565 11.858 0.822 1.00 0.00 C ATOM 113 C SER A 9 4.289 10.516 0.706 1.00 0.00 C ATOM 114 O SER A 9 3.739 9.553 0.212 1.00 0.00 O ATOM 115 CB SER A 9 2.958 11.998 2.221 1.00 0.00 C ATOM 116 OG SER A 9 2.589 13.353 2.440 1.00 0.00 O ATOM 0 H SER A 9 1.844 11.095 -0.170 1.00 0.00 H new ATOM 0 HA SER A 9 4.263 12.679 0.659 1.00 0.00 H new ATOM 0 HB2 SER A 9 2.086 11.351 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.677 11.678 2.975 1.00 0.00 H new ATOM 0 HG SER A 9 2.199 13.445 3.334 1.00 0.00 H new ATOM 122 N ILE A 10 5.512 10.431 1.146 1.00 0.00 N ATOM 123 CA ILE A 10 6.234 9.133 1.037 1.00 0.00 C ATOM 124 C ILE A 10 5.815 8.217 2.188 1.00 0.00 C ATOM 125 O ILE A 10 5.530 8.666 3.281 1.00 0.00 O ATOM 126 CB ILE A 10 7.744 9.366 1.087 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.094 10.657 0.342 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.450 8.193 0.411 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.576 10.573 -1.096 1.00 0.00 C ATOM 0 H ILE A 10 6.039 11.194 1.572 1.00 0.00 H new ATOM 0 HA ILE A 10 5.981 8.663 0.087 1.00 0.00 H new ATOM 0 HB ILE A 10 8.064 9.450 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.651 11.514 0.850 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.173 10.809 0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.528 8.351 0.442 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.203 7.269 0.934 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.123 8.121 -0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.825 11.492 -1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.040 9.725 -1.601 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.494 10.442 -1.086 1.00 0.00 H new ATOM 141 N CYS A 11 5.769 6.934 1.947 1.00 0.00 N ATOM 142 CA CYS A 11 5.362 5.985 3.021 1.00 0.00 C ATOM 143 C CYS A 11 6.445 4.921 3.209 1.00 0.00 C ATOM 144 O CYS A 11 7.533 5.020 2.678 1.00 0.00 O ATOM 145 CB CYS A 11 4.057 5.290 2.625 1.00 0.00 C ATOM 146 SG CYS A 11 2.751 6.518 2.393 1.00 0.00 S ATOM 0 H CYS A 11 5.996 6.503 1.051 1.00 0.00 H new ATOM 0 HA CYS A 11 5.223 6.540 3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.202 4.722 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.765 4.578 3.397 1.00 0.00 H new ATOM 151 N SER A 12 6.140 3.898 3.958 1.00 0.00 N ATOM 152 CA SER A 12 7.127 2.808 4.186 1.00 0.00 C ATOM 153 C SER A 12 6.398 1.466 4.089 1.00 0.00 C ATOM 154 O SER A 12 5.263 1.346 4.504 1.00 0.00 O ATOM 155 CB SER A 12 7.743 2.957 5.577 1.00 0.00 C ATOM 156 OG SER A 12 6.856 3.695 6.408 1.00 0.00 O ATOM 0 H SER A 12 5.242 3.770 4.425 1.00 0.00 H new ATOM 0 HA SER A 12 7.920 2.859 3.440 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.933 1.975 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.704 3.467 5.509 1.00 0.00 H new ATOM 0 HG SER A 12 7.248 3.791 7.301 1.00 0.00 H new ATOM 162 N LEU A 13 7.029 0.462 3.539 1.00 0.00 N ATOM 163 CA LEU A 13 6.352 -0.862 3.415 1.00 0.00 C ATOM 164 C LEU A 13 5.565 -1.159 4.692 1.00 0.00 C ATOM 165 O LEU A 13 4.516 -1.770 4.655 1.00 0.00 O ATOM 166 CB LEU A 13 7.395 -1.957 3.190 1.00 0.00 C ATOM 167 CG LEU A 13 7.088 -2.685 1.879 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.333 -1.738 0.702 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.002 -3.907 1.750 1.00 0.00 C ATOM 0 H LEU A 13 7.980 0.501 3.172 1.00 0.00 H new ATOM 0 HA LEU A 13 5.668 -0.837 2.566 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.394 -1.522 3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.385 -2.661 4.022 1.00 0.00 H new ATOM 0 HG LEU A 13 6.047 -3.007 1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.115 -2.255 -0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.684 -0.867 0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.375 -1.417 0.704 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.785 -4.427 0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.043 -3.584 1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.829 -4.581 2.589 1.00 0.00 H new ATOM 181 N TYR A 14 6.051 -0.718 5.821 1.00 0.00 N ATOM 182 CA TYR A 14 5.310 -0.969 7.088 1.00 0.00 C ATOM 183 C TYR A 14 3.990 -0.202 7.041 1.00 0.00 C ATOM 184 O TYR A 14 2.934 -0.752 7.279 1.00 0.00 O ATOM 185 CB TYR A 14 6.135 -0.492 8.285 1.00 0.00 C ATOM 186 CG TYR A 14 5.286 -0.656 9.569 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.994 -1.944 10.087 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.774 0.475 10.248 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.219 -2.083 11.246 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.001 0.318 11.406 1.00 0.00 C ATOM 191 CZ TYR A 14 3.726 -0.955 11.903 1.00 0.00 C ATOM 192 OH TYR A 14 2.963 -1.100 13.044 1.00 0.00 O ATOM 0 H TYR A 14 6.923 -0.198 5.920 1.00 0.00 H new ATOM 0 HA TYR A 14 5.122 -2.037 7.196 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.056 -1.070 8.364 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.424 0.551 8.154 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.371 -2.823 9.585 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.980 1.466 9.871 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.002 -3.068 11.633 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.616 1.188 11.917 1.00 0.00 H new ATOM 0 HH TYR A 14 2.701 -0.216 13.377 1.00 0.00 H new ATOM 202 N GLN A 15 4.036 1.063 6.724 1.00 0.00 N ATOM 203 CA GLN A 15 2.775 1.849 6.649 1.00 0.00 C ATOM 204 C GLN A 15 1.881 1.232 5.578 1.00 0.00 C ATOM 205 O GLN A 15 0.676 1.173 5.720 1.00 0.00 O ATOM 206 CB GLN A 15 3.087 3.301 6.283 1.00 0.00 C ATOM 207 CG GLN A 15 3.432 4.085 7.550 1.00 0.00 C ATOM 208 CD GLN A 15 2.184 4.811 8.059 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.794 5.826 7.517 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.537 4.331 9.085 1.00 0.00 N ATOM 0 H GLN A 15 4.888 1.583 6.515 1.00 0.00 H new ATOM 0 HA GLN A 15 2.270 1.831 7.615 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.920 3.339 5.581 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.230 3.754 5.785 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.810 3.409 8.317 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.224 4.804 7.341 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.864 3.479 9.541 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.704 4.808 9.431 1.00 0.00 H new ATOM 219 N LEU A 16 2.462 0.755 4.511 1.00 0.00 N ATOM 220 CA LEU A 16 1.638 0.125 3.448 1.00 0.00 C ATOM 221 C LEU A 16 1.085 -1.189 3.991 1.00 0.00 C ATOM 222 O LEU A 16 -0.011 -1.599 3.663 1.00 0.00 O ATOM 223 CB LEU A 16 2.495 -0.140 2.208 1.00 0.00 C ATOM 224 CG LEU A 16 2.612 1.143 1.384 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.777 1.982 1.909 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.864 0.785 -0.083 1.00 0.00 C ATOM 0 H LEU A 16 3.466 0.775 4.332 1.00 0.00 H new ATOM 0 HA LEU A 16 0.821 0.788 3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.485 -0.486 2.505 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.048 -0.931 1.606 1.00 0.00 H new ATOM 0 HG LEU A 16 1.687 1.713 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.860 2.896 1.322 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.600 2.237 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.702 1.412 1.826 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.948 1.699 -0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.789 0.215 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.035 0.186 -0.459 1.00 0.00 H new ATOM 238 N GLU A 17 1.828 -1.842 4.843 1.00 0.00 N ATOM 239 CA GLU A 17 1.344 -3.108 5.432 1.00 0.00 C ATOM 240 C GLU A 17 0.011 -2.834 6.125 1.00 0.00 C ATOM 241 O GLU A 17 -0.840 -3.695 6.229 1.00 0.00 O ATOM 242 CB GLU A 17 2.372 -3.599 6.449 1.00 0.00 C ATOM 243 CG GLU A 17 3.653 -4.020 5.725 1.00 0.00 C ATOM 244 CD GLU A 17 4.002 -5.461 6.102 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.104 -6.286 6.101 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.161 -5.715 6.386 1.00 0.00 O ATOM 0 H GLU A 17 2.753 -1.546 5.154 1.00 0.00 H new ATOM 0 HA GLU A 17 1.208 -3.869 4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.592 -2.810 7.168 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.968 -4.440 7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.518 -3.938 4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.472 -3.354 5.995 1.00 0.00 H new ATOM 253 N ASN A 18 -0.179 -1.626 6.590 1.00 0.00 N ATOM 254 CA ASN A 18 -1.459 -1.276 7.265 1.00 0.00 C ATOM 255 C ASN A 18 -2.585 -1.239 6.227 1.00 0.00 C ATOM 256 O ASN A 18 -3.724 -1.541 6.524 1.00 0.00 O ATOM 257 CB ASN A 18 -1.326 0.100 7.924 1.00 0.00 C ATOM 258 CG ASN A 18 -2.102 0.117 9.243 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.522 0.004 10.305 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.399 0.257 9.222 1.00 0.00 N ATOM 0 H ASN A 18 0.500 -0.867 6.530 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.689 -2.022 8.026 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.276 0.327 8.106 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.708 0.872 7.256 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.925 0.272 10.096 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.887 0.352 8.332 1.00 0.00 H new ATOM 267 N TYR A 19 -2.277 -0.873 5.008 1.00 0.00 N ATOM 268 CA TYR A 19 -3.336 -0.821 3.958 1.00 0.00 C ATOM 269 C TYR A 19 -3.975 -2.204 3.806 1.00 0.00 C ATOM 270 O TYR A 19 -5.026 -2.350 3.214 1.00 0.00 O ATOM 271 CB TYR A 19 -2.717 -0.400 2.621 1.00 0.00 C ATOM 272 CG TYR A 19 -2.134 1.042 2.763 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.691 1.973 3.690 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.026 1.465 1.985 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.152 3.260 3.814 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.505 2.756 2.125 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.065 3.650 3.035 1.00 0.00 C ATOM 278 OH TYR A 19 -0.540 4.918 3.168 1.00 0.00 O ATOM 0 H TYR A 19 -1.342 -0.609 4.697 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.096 -0.097 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.930 -1.098 2.334 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.469 -0.426 1.833 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.534 1.683 4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.579 0.783 1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.583 3.955 4.519 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.338 3.062 1.523 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.128 5.192 2.322 1.00 0.00 H new ATOM 288 N CYS A 20 -3.351 -3.221 4.335 1.00 0.00 N ATOM 289 CA CYS A 20 -3.926 -4.591 4.218 1.00 0.00 C ATOM 290 C CYS A 20 -4.646 -4.956 5.517 1.00 0.00 C ATOM 291 O CYS A 20 -4.333 -5.941 6.155 1.00 0.00 O ATOM 292 CB CYS A 20 -2.805 -5.600 3.964 1.00 0.00 C ATOM 293 SG CYS A 20 -1.932 -5.170 2.438 1.00 0.00 S ATOM 0 H CYS A 20 -2.468 -3.162 4.843 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.632 -4.614 3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.110 -5.605 4.803 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.218 -6.606 3.887 1.00 0.00 H new ATOM 298 N ASN A 21 -5.609 -4.171 5.915 1.00 0.00 N ATOM 299 CA ASN A 21 -6.347 -4.478 7.173 1.00 0.00 C ATOM 300 C ASN A 21 -7.524 -3.513 7.322 1.00 0.00 C ATOM 301 O ASN A 21 -7.288 -2.374 7.689 1.00 0.00 O ATOM 302 CB ASN A 21 -5.403 -4.322 8.366 1.00 0.00 C ATOM 303 CG ASN A 21 -5.776 -5.335 9.450 1.00 0.00 C ATOM 304 OD1 ASN A 21 -4.928 -5.780 10.198 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.017 -5.720 9.567 1.00 0.00 N ATOM 306 OXT ASN A 21 -8.642 -3.929 7.066 1.00 0.00 O ATOM 0 H ASN A 21 -5.917 -3.331 5.424 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.721 -5.501 7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.371 -4.476 8.049 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.467 -3.309 8.763 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.276 -6.395 10.287 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.728 -5.346 8.939 1.00 0.00 H new ATOM 314 N PHE B 22 14.371 -0.808 -0.253 1.00 0.00 N ATOM 315 CA PHE B 22 13.572 -0.584 -1.491 1.00 0.00 C ATOM 316 C PHE B 22 12.303 0.191 -1.142 1.00 0.00 C ATOM 317 O PHE B 22 11.207 -0.328 -1.200 1.00 0.00 O ATOM 318 CB PHE B 22 13.200 -1.932 -2.117 1.00 0.00 C ATOM 319 CG PHE B 22 13.082 -2.986 -1.037 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.245 -2.769 0.066 1.00 0.00 C ATOM 321 CD2 PHE B 22 13.808 -4.180 -1.141 1.00 0.00 C ATOM 322 CE1 PHE B 22 12.134 -3.746 1.064 1.00 0.00 C ATOM 323 CE2 PHE B 22 13.697 -5.157 -0.143 1.00 0.00 C ATOM 324 CZ PHE B 22 12.860 -4.941 0.959 1.00 0.00 C ATOM 0 HA PHE B 22 14.162 -0.010 -2.205 1.00 0.00 H new ATOM 0 HB2 PHE B 22 12.257 -1.844 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE B 22 13.957 -2.227 -2.844 1.00 0.00 H new ATOM 0 HD1 PHE B 22 11.686 -1.849 0.147 1.00 0.00 H new ATOM 0 HD2 PHE B 22 14.453 -4.347 -1.991 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.489 -3.579 1.914 1.00 0.00 H new ATOM 0 HE2 PHE B 22 14.257 -6.077 -0.223 1.00 0.00 H new ATOM 0 HZ PHE B 22 12.774 -5.695 1.728 1.00 0.00 H new ATOM 336 N VAL B 23 12.447 1.436 -0.780 1.00 0.00 N ATOM 337 CA VAL B 23 11.253 2.248 -0.424 1.00 0.00 C ATOM 338 C VAL B 23 11.450 3.692 -0.885 1.00 0.00 C ATOM 339 O VAL B 23 12.247 3.983 -1.755 1.00 0.00 O ATOM 340 CB VAL B 23 11.041 2.191 1.098 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.771 3.342 1.803 1.00 0.00 C ATOM 342 CG2 VAL B 23 9.546 2.276 1.398 1.00 0.00 C ATOM 0 H VAL B 23 13.340 1.925 -0.716 1.00 0.00 H new ATOM 0 HA VAL B 23 10.371 1.846 -0.923 1.00 0.00 H new ATOM 0 HB VAL B 23 11.448 1.251 1.470 1.00 0.00 H new ATOM 0 HG11 VAL B 23 11.603 3.275 2.878 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.839 3.275 1.598 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.390 4.294 1.434 1.00 0.00 H new ATOM 0 HG21 VAL B 23 9.388 2.236 2.476 1.00 0.00 H new ATOM 0 HG22 VAL B 23 9.149 3.213 1.008 1.00 0.00 H new ATOM 0 HG23 VAL B 23 9.032 1.439 0.925 1.00 0.00 H new ATOM 352 N ASN B 24 10.718 4.589 -0.301 1.00 0.00 N ATOM 353 CA ASN B 24 10.835 6.025 -0.681 1.00 0.00 C ATOM 354 C ASN B 24 10.447 6.202 -2.149 1.00 0.00 C ATOM 355 O ASN B 24 11.269 6.515 -2.988 1.00 0.00 O ATOM 356 CB ASN B 24 12.273 6.496 -0.474 1.00 0.00 C ATOM 357 CG ASN B 24 12.341 8.014 -0.651 1.00 0.00 C ATOM 358 OD1 ASN B 24 12.933 8.501 -1.594 1.00 0.00 O ATOM 359 ND2 ASN B 24 11.756 8.788 0.222 1.00 0.00 N ATOM 0 H ASN B 24 10.036 4.392 0.431 1.00 0.00 H new ATOM 0 HA ASN B 24 10.167 6.617 -0.056 1.00 0.00 H new ATOM 0 HB2 ASN B 24 12.618 6.219 0.522 1.00 0.00 H new ATOM 0 HB3 ASN B 24 12.934 6.006 -1.188 1.00 0.00 H new ATOM 0 HD21 ASN B 24 11.796 9.801 0.113 1.00 0.00 H new ATOM 0 HD22 ASN B 24 11.259 8.380 1.014 1.00 0.00 H new ATOM 366 N GLN B 25 9.199 6.010 -2.463 1.00 0.00 N ATOM 367 CA GLN B 25 8.749 6.172 -3.872 1.00 0.00 C ATOM 368 C GLN B 25 7.384 6.858 -3.888 1.00 0.00 C ATOM 369 O GLN B 25 6.780 7.079 -2.857 1.00 0.00 O ATOM 370 CB GLN B 25 8.639 4.800 -4.537 1.00 0.00 C ATOM 371 CG GLN B 25 9.578 4.747 -5.744 1.00 0.00 C ATOM 372 CD GLN B 25 9.288 3.490 -6.565 1.00 0.00 C ATOM 373 OE1 GLN B 25 9.424 3.495 -7.773 1.00 0.00 O ATOM 374 NE2 GLN B 25 8.891 2.405 -5.958 1.00 0.00 N ATOM 0 H GLN B 25 8.468 5.747 -1.802 1.00 0.00 H new ATOM 0 HA GLN B 25 9.471 6.779 -4.418 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.898 4.016 -3.825 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.612 4.617 -4.852 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.444 5.635 -6.361 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.616 4.744 -5.410 1.00 0.00 H new ATOM 0 HE21 GLN B 25 8.777 2.400 -4.944 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.695 1.562 -6.497 1.00 0.00 H new ATOM 383 N HIS B 26 6.890 7.201 -5.045 1.00 0.00 N ATOM 384 CA HIS B 26 5.564 7.874 -5.109 1.00 0.00 C ATOM 385 C HIS B 26 4.654 6.994 -5.975 1.00 0.00 C ATOM 386 O HIS B 26 5.133 6.274 -6.828 1.00 0.00 O ATOM 387 CB HIS B 26 5.743 9.252 -5.745 1.00 0.00 C ATOM 388 CG HIS B 26 5.028 10.276 -4.911 1.00 0.00 C ATOM 389 ND1 HIS B 26 5.048 10.195 -3.535 1.00 0.00 N ATOM 390 CD2 HIS B 26 4.348 11.414 -5.245 1.00 0.00 C ATOM 391 CE1 HIS B 26 4.400 11.269 -3.075 1.00 0.00 C ATOM 392 NE2 HIS B 26 3.951 12.047 -4.083 1.00 0.00 N ATOM 0 H HIS B 26 7.345 7.045 -5.945 1.00 0.00 H new ATOM 0 HA HIS B 26 5.126 8.005 -4.119 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.802 9.498 -5.816 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.347 9.252 -6.761 1.00 0.00 H new ATOM 0 HD2 HIS B 26 4.154 11.760 -6.249 1.00 0.00 H new ATOM 0 HE1 HIS B 26 4.254 11.488 -2.028 1.00 0.00 H new ATOM 0 HE2 HIS B 26 3.428 12.919 -4.003 1.00 0.00 H new ATOM 400 N LEU B 27 3.362 6.992 -5.760 1.00 0.00 N ATOM 401 CA LEU B 27 2.511 6.084 -6.589 1.00 0.00 C ATOM 402 C LEU B 27 1.028 6.489 -6.587 1.00 0.00 C ATOM 403 O LEU B 27 0.467 6.864 -5.577 1.00 0.00 O ATOM 404 CB LEU B 27 2.630 4.663 -6.024 1.00 0.00 C ATOM 405 CG LEU B 27 1.889 4.578 -4.690 1.00 0.00 C ATOM 406 CD1 LEU B 27 2.065 3.185 -4.091 1.00 0.00 C ATOM 407 CD2 LEU B 27 2.464 5.607 -3.727 1.00 0.00 C ATOM 0 H LEU B 27 2.871 7.560 -5.069 1.00 0.00 H new ATOM 0 HA LEU B 27 2.865 6.146 -7.618 1.00 0.00 H new ATOM 0 HB2 LEU B 27 2.213 3.944 -6.729 1.00 0.00 H new ATOM 0 HB3 LEU B 27 3.679 4.402 -5.886 1.00 0.00 H new ATOM 0 HG LEU B 27 0.830 4.774 -4.855 1.00 0.00 H new ATOM 0 HD11 LEU B 27 1.535 3.128 -3.140 1.00 0.00 H new ATOM 0 HD12 LEU B 27 1.661 2.440 -4.777 1.00 0.00 H new ATOM 0 HD13 LEU B 27 3.125 2.990 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU B 27 1.937 5.548 -2.775 1.00 0.00 H new ATOM 0 HD22 LEU B 27 3.523 5.405 -3.569 1.00 0.00 H new ATOM 0 HD23 LEU B 27 2.344 6.606 -4.147 1.00 0.00 H new ATOM 419 N CYS B 28 0.393 6.357 -7.727 1.00 0.00 N ATOM 420 CA CYS B 28 -1.064 6.658 -7.855 1.00 0.00 C ATOM 421 C CYS B 28 -1.695 5.587 -8.753 1.00 0.00 C ATOM 422 O CYS B 28 -1.001 4.828 -9.402 1.00 0.00 O ATOM 423 CB CYS B 28 -1.276 8.032 -8.494 1.00 0.00 C ATOM 424 SG CYS B 28 -1.699 9.240 -7.217 1.00 0.00 S ATOM 0 H CYS B 28 0.836 6.046 -8.592 1.00 0.00 H new ATOM 0 HA CYS B 28 -1.523 6.660 -6.866 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.372 8.343 -9.018 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -2.072 7.979 -9.236 1.00 0.00 H new ATOM 429 N GLY B 29 -2.998 5.522 -8.801 1.00 0.00 N ATOM 430 CA GLY B 29 -3.670 4.504 -9.664 1.00 0.00 C ATOM 431 C GLY B 29 -2.934 3.160 -9.581 1.00 0.00 C ATOM 432 O GLY B 29 -2.796 2.580 -8.522 1.00 0.00 O ATOM 0 H GLY B 29 -3.629 6.131 -8.279 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -4.706 4.378 -9.349 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -3.691 4.851 -10.697 1.00 0.00 H new ATOM 436 N SER B 30 -2.474 2.657 -10.697 1.00 0.00 N ATOM 437 CA SER B 30 -1.760 1.344 -10.701 1.00 0.00 C ATOM 438 C SER B 30 -0.615 1.351 -9.684 1.00 0.00 C ATOM 439 O SER B 30 -0.578 0.541 -8.779 1.00 0.00 O ATOM 440 CB SER B 30 -1.192 1.080 -12.097 1.00 0.00 C ATOM 441 OG SER B 30 -1.959 1.791 -13.060 1.00 0.00 O ATOM 0 H SER B 30 -2.562 3.101 -11.611 1.00 0.00 H new ATOM 0 HA SER B 30 -2.467 0.560 -10.430 1.00 0.00 H new ATOM 0 HB2 SER B 30 -0.149 1.394 -12.143 1.00 0.00 H new ATOM 0 HB3 SER B 30 -1.214 0.012 -12.315 1.00 0.00 H new ATOM 0 HG SER B 30 -1.566 2.678 -13.201 1.00 0.00 H new ATOM 447 N ASP B 31 0.326 2.249 -9.832 1.00 0.00 N ATOM 448 CA ASP B 31 1.475 2.299 -8.879 1.00 0.00 C ATOM 449 C ASP B 31 0.977 2.049 -7.455 1.00 0.00 C ATOM 450 O ASP B 31 1.641 1.414 -6.661 1.00 0.00 O ATOM 451 CB ASP B 31 2.143 3.669 -8.958 1.00 0.00 C ATOM 452 CG ASP B 31 2.343 4.061 -10.423 1.00 0.00 C ATOM 453 OD1 ASP B 31 2.711 3.197 -11.202 1.00 0.00 O ATOM 454 OD2 ASP B 31 2.127 5.219 -10.741 1.00 0.00 O ATOM 0 H ASP B 31 0.348 2.950 -10.573 1.00 0.00 H new ATOM 0 HA ASP B 31 2.198 1.528 -9.145 1.00 0.00 H new ATOM 0 HB2 ASP B 31 1.528 4.414 -8.453 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.103 3.646 -8.443 1.00 0.00 H new ATOM 459 N LEU B 32 -0.192 2.527 -7.129 1.00 0.00 N ATOM 460 CA LEU B 32 -0.725 2.292 -5.758 1.00 0.00 C ATOM 461 C LEU B 32 -1.023 0.801 -5.599 1.00 0.00 C ATOM 462 O LEU B 32 -0.308 0.086 -4.925 1.00 0.00 O ATOM 463 CB LEU B 32 -2.009 3.098 -5.556 1.00 0.00 C ATOM 464 CG LEU B 32 -1.908 3.902 -4.259 1.00 0.00 C ATOM 465 CD1 LEU B 32 -1.579 5.357 -4.590 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.244 3.837 -3.516 1.00 0.00 C ATOM 0 H LEU B 32 -0.798 3.066 -7.748 1.00 0.00 H new ATOM 0 HA LEU B 32 0.009 2.607 -5.016 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -2.167 3.769 -6.401 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -2.868 2.429 -5.516 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.122 3.485 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -1.506 5.933 -3.667 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -0.629 5.403 -5.122 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -2.367 5.775 -5.217 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.174 4.409 -2.591 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -4.030 4.256 -4.144 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.481 2.799 -3.283 1.00 0.00 H new ATOM 478 N VAL B 33 -2.064 0.320 -6.225 1.00 0.00 N ATOM 479 CA VAL B 33 -2.384 -1.130 -6.113 1.00 0.00 C ATOM 480 C VAL B 33 -1.113 -1.929 -6.392 1.00 0.00 C ATOM 481 O VAL B 33 -0.932 -3.025 -5.899 1.00 0.00 O ATOM 482 CB VAL B 33 -3.464 -1.503 -7.132 1.00 0.00 C ATOM 483 CG1 VAL B 33 -4.663 -0.567 -6.972 1.00 0.00 C ATOM 484 CG2 VAL B 33 -2.899 -1.368 -8.548 1.00 0.00 C ATOM 0 H VAL B 33 -2.702 0.865 -6.805 1.00 0.00 H new ATOM 0 HA VAL B 33 -2.754 -1.354 -5.113 1.00 0.00 H new ATOM 0 HB VAL B 33 -3.781 -2.532 -6.963 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -5.432 -0.833 -7.698 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -5.067 -0.662 -5.964 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -4.346 0.462 -7.140 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -3.668 -1.634 -9.273 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -2.581 -0.339 -8.716 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -2.045 -2.035 -8.664 1.00 0.00 H new ATOM 494 N GLU B 34 -0.225 -1.378 -7.176 1.00 0.00 N ATOM 495 CA GLU B 34 1.044 -2.089 -7.484 1.00 0.00 C ATOM 496 C GLU B 34 1.937 -2.069 -6.243 1.00 0.00 C ATOM 497 O GLU B 34 2.343 -3.101 -5.744 1.00 0.00 O ATOM 498 CB GLU B 34 1.753 -1.388 -8.645 1.00 0.00 C ATOM 499 CG GLU B 34 1.496 -2.157 -9.945 1.00 0.00 C ATOM 500 CD GLU B 34 -0.005 -2.396 -10.111 1.00 0.00 C ATOM 501 OE1 GLU B 34 -0.504 -3.342 -9.524 1.00 0.00 O ATOM 502 OE2 GLU B 34 -0.631 -1.629 -10.825 1.00 0.00 O ATOM 0 H GLU B 34 -0.327 -0.464 -7.616 1.00 0.00 H new ATOM 0 HA GLU B 34 0.833 -3.120 -7.767 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.392 -0.364 -8.739 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.824 -1.332 -8.450 1.00 0.00 H new ATOM 0 HG2 GLU B 34 1.881 -1.594 -10.795 1.00 0.00 H new ATOM 0 HG3 GLU B 34 2.026 -3.109 -9.927 1.00 0.00 H new ATOM 509 N ALA B 35 2.234 -0.907 -5.725 1.00 0.00 N ATOM 510 CA ALA B 35 3.083 -0.844 -4.504 1.00 0.00 C ATOM 511 C ALA B 35 2.367 -1.601 -3.387 1.00 0.00 C ATOM 512 O ALA B 35 2.949 -2.403 -2.686 1.00 0.00 O ATOM 513 CB ALA B 35 3.284 0.613 -4.087 1.00 0.00 C ATOM 0 H ALA B 35 1.927 -0.006 -6.092 1.00 0.00 H new ATOM 0 HA ALA B 35 4.058 -1.290 -4.701 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.906 0.653 -3.193 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.773 1.158 -4.894 1.00 0.00 H new ATOM 0 HB3 ALA B 35 2.316 1.068 -3.876 1.00 0.00 H new ATOM 519 N LEU B 36 1.093 -1.359 -3.237 1.00 0.00 N ATOM 520 CA LEU B 36 0.308 -2.067 -2.189 1.00 0.00 C ATOM 521 C LEU B 36 0.382 -3.567 -2.463 1.00 0.00 C ATOM 522 O LEU B 36 0.267 -4.388 -1.575 1.00 0.00 O ATOM 523 CB LEU B 36 -1.158 -1.616 -2.270 1.00 0.00 C ATOM 524 CG LEU B 36 -1.341 -0.176 -1.750 1.00 0.00 C ATOM 525 CD1 LEU B 36 -1.890 -0.220 -0.325 1.00 0.00 C ATOM 526 CD2 LEU B 36 -0.009 0.592 -1.754 1.00 0.00 C ATOM 0 H LEU B 36 0.560 -0.696 -3.800 1.00 0.00 H new ATOM 0 HA LEU B 36 0.708 -1.842 -1.200 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -1.501 -1.676 -3.303 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -1.780 -2.295 -1.687 1.00 0.00 H new ATOM 0 HG LEU B 36 -2.038 0.340 -2.410 1.00 0.00 H new ATOM 0 HD11 LEU B 36 -2.021 0.797 0.046 1.00 0.00 H new ATOM 0 HD12 LEU B 36 -2.851 -0.734 -0.321 1.00 0.00 H new ATOM 0 HD13 LEU B 36 -1.190 -0.754 0.318 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -0.171 1.604 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU B 36 0.708 0.080 -1.112 1.00 0.00 H new ATOM 0 HD23 LEU B 36 0.382 0.637 -2.771 1.00 0.00 H new ATOM 538 N TYR B 37 0.569 -3.920 -3.703 1.00 0.00 N ATOM 539 CA TYR B 37 0.647 -5.358 -4.078 1.00 0.00 C ATOM 540 C TYR B 37 2.043 -5.899 -3.770 1.00 0.00 C ATOM 541 O TYR B 37 2.274 -7.092 -3.789 1.00 0.00 O ATOM 542 CB TYR B 37 0.366 -5.505 -5.574 1.00 0.00 C ATOM 543 CG TYR B 37 0.642 -6.967 -5.997 1.00 0.00 C ATOM 544 CD1 TYR B 37 -0.267 -8.003 -5.663 1.00 0.00 C ATOM 545 CD2 TYR B 37 1.812 -7.304 -6.718 1.00 0.00 C ATOM 546 CE1 TYR B 37 -0.006 -9.324 -6.045 1.00 0.00 C ATOM 547 CE2 TYR B 37 2.058 -8.630 -7.093 1.00 0.00 C ATOM 548 CZ TYR B 37 1.151 -9.636 -6.759 1.00 0.00 C ATOM 549 OH TYR B 37 1.400 -10.941 -7.132 1.00 0.00 O ATOM 0 H TYR B 37 0.672 -3.267 -4.480 1.00 0.00 H new ATOM 0 HA TYR B 37 -0.091 -5.921 -3.506 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -0.669 -5.239 -5.791 1.00 0.00 H new ATOM 0 HB3 TYR B 37 0.996 -4.823 -6.144 1.00 0.00 H new ATOM 0 HD1 TYR B 37 -1.166 -7.771 -5.111 1.00 0.00 H new ATOM 0 HD2 TYR B 37 2.520 -6.532 -6.981 1.00 0.00 H new ATOM 0 HE1 TYR B 37 -0.704 -10.106 -5.786 1.00 0.00 H new ATOM 0 HE2 TYR B 37 2.954 -8.875 -7.643 1.00 0.00 H new ATOM 0 HH TYR B 37 2.247 -10.985 -7.623 1.00 0.00 H new ATOM 559 N LEU B 38 2.977 -5.036 -3.482 1.00 0.00 N ATOM 560 CA LEU B 38 4.353 -5.516 -3.167 1.00 0.00 C ATOM 561 C LEU B 38 4.460 -5.742 -1.662 1.00 0.00 C ATOM 562 O LEU B 38 4.915 -6.772 -1.205 1.00 0.00 O ATOM 563 CB LEU B 38 5.397 -4.480 -3.597 1.00 0.00 C ATOM 564 CG LEU B 38 4.849 -3.626 -4.737 1.00 0.00 C ATOM 565 CD1 LEU B 38 5.910 -2.614 -5.170 1.00 0.00 C ATOM 566 CD2 LEU B 38 4.485 -4.519 -5.924 1.00 0.00 C ATOM 0 H LEU B 38 2.849 -4.025 -3.451 1.00 0.00 H new ATOM 0 HA LEU B 38 4.540 -6.444 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.661 -3.845 -2.751 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.310 -4.983 -3.915 1.00 0.00 H new ATOM 0 HG LEU B 38 3.958 -3.099 -4.395 1.00 0.00 H new ATOM 0 HD11 LEU B 38 5.520 -2.003 -5.984 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.167 -1.973 -4.327 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.801 -3.143 -5.508 1.00 0.00 H new ATOM 0 HD21 LEU B 38 4.094 -3.905 -6.735 1.00 0.00 H new ATOM 0 HD22 LEU B 38 5.374 -5.049 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU B 38 3.727 -5.240 -5.618 1.00 0.00 H new ATOM 578 N VAL B 39 4.033 -4.784 -0.888 1.00 0.00 N ATOM 579 CA VAL B 39 4.095 -4.933 0.590 1.00 0.00 C ATOM 580 C VAL B 39 3.217 -6.115 1.008 1.00 0.00 C ATOM 581 O VAL B 39 3.470 -6.774 1.997 1.00 0.00 O ATOM 582 CB VAL B 39 3.585 -3.646 1.247 1.00 0.00 C ATOM 583 CG1 VAL B 39 4.143 -2.436 0.498 1.00 0.00 C ATOM 584 CG2 VAL B 39 2.056 -3.608 1.193 1.00 0.00 C ATOM 0 H VAL B 39 3.642 -3.901 -1.218 1.00 0.00 H new ATOM 0 HA VAL B 39 5.122 -5.115 0.907 1.00 0.00 H new ATOM 0 HB VAL B 39 3.913 -3.620 2.286 1.00 0.00 H new ATOM 0 HG11 VAL B 39 3.781 -1.520 0.965 1.00 0.00 H new ATOM 0 HG12 VAL B 39 5.232 -2.456 0.535 1.00 0.00 H new ATOM 0 HG13 VAL B 39 3.815 -2.468 -0.541 1.00 0.00 H new ATOM 0 HG21 VAL B 39 1.698 -2.691 1.661 1.00 0.00 H new ATOM 0 HG22 VAL B 39 1.728 -3.637 0.154 1.00 0.00 H new ATOM 0 HG23 VAL B 39 1.652 -4.469 1.725 1.00 0.00 H new ATOM 594 N CYS B 40 2.184 -6.384 0.256 1.00 0.00 N ATOM 595 CA CYS B 40 1.285 -7.519 0.601 1.00 0.00 C ATOM 596 C CYS B 40 1.282 -8.535 -0.543 1.00 0.00 C ATOM 597 O CYS B 40 0.446 -9.415 -0.602 1.00 0.00 O ATOM 598 CB CYS B 40 -0.134 -6.993 0.823 1.00 0.00 C ATOM 599 SG CYS B 40 -0.265 -6.308 2.493 1.00 0.00 S ATOM 0 H CYS B 40 1.925 -5.865 -0.583 1.00 0.00 H new ATOM 0 HA CYS B 40 1.640 -8.002 1.511 1.00 0.00 H new ATOM 0 HB2 CYS B 40 -0.370 -6.227 0.084 1.00 0.00 H new ATOM 0 HB3 CYS B 40 -0.857 -7.798 0.690 1.00 0.00 H new ATOM 604 N GLY B 41 2.211 -8.423 -1.453 1.00 0.00 N ATOM 605 CA GLY B 41 2.261 -9.384 -2.590 1.00 0.00 C ATOM 606 C GLY B 41 2.339 -10.813 -2.049 1.00 0.00 C ATOM 607 O GLY B 41 1.705 -11.716 -2.558 1.00 0.00 O ATOM 0 H GLY B 41 2.938 -7.707 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY B 41 1.376 -9.269 -3.216 1.00 0.00 H new ATOM 0 HA3 GLY B 41 3.126 -9.174 -3.219 1.00 0.00 H new ATOM 611 N GLU B 42 3.111 -11.026 -1.018 1.00 0.00 N ATOM 612 CA GLU B 42 3.227 -12.398 -0.446 1.00 0.00 C ATOM 613 C GLU B 42 2.444 -12.471 0.866 1.00 0.00 C ATOM 614 O GLU B 42 2.225 -13.534 1.411 1.00 0.00 O ATOM 615 CB GLU B 42 4.699 -12.717 -0.174 1.00 0.00 C ATOM 616 CG GLU B 42 5.581 -12.010 -1.205 1.00 0.00 C ATOM 617 CD GLU B 42 7.036 -12.439 -1.008 1.00 0.00 C ATOM 618 OE1 GLU B 42 7.264 -13.347 -0.225 1.00 0.00 O ATOM 619 OE2 GLU B 42 7.897 -11.853 -1.642 1.00 0.00 O ATOM 0 H GLU B 42 3.666 -10.311 -0.548 1.00 0.00 H new ATOM 0 HA GLU B 42 2.822 -13.120 -1.155 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.970 -12.396 0.832 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.862 -13.794 -0.220 1.00 0.00 H new ATOM 0 HG2 GLU B 42 5.251 -12.258 -2.214 1.00 0.00 H new ATOM 0 HG3 GLU B 42 5.491 -10.929 -1.097 1.00 0.00 H new ATOM 626 N ARG B 43 2.022 -11.348 1.380 1.00 0.00 N ATOM 627 CA ARG B 43 1.257 -11.354 2.659 1.00 0.00 C ATOM 628 C ARG B 43 -0.225 -11.102 2.372 1.00 0.00 C ATOM 629 O ARG B 43 -0.577 -10.268 1.562 1.00 0.00 O ATOM 630 CB ARG B 43 1.793 -10.252 3.574 1.00 0.00 C ATOM 631 CG ARG B 43 1.192 -10.409 4.972 1.00 0.00 C ATOM 632 CD ARG B 43 2.160 -11.190 5.862 1.00 0.00 C ATOM 633 NE ARG B 43 2.173 -10.592 7.226 1.00 0.00 N ATOM 634 CZ ARG B 43 1.067 -10.518 7.917 1.00 0.00 C ATOM 635 NH1 ARG B 43 0.027 -11.221 7.562 1.00 0.00 N ATOM 636 NH2 ARG B 43 1.001 -9.739 8.963 1.00 0.00 N ATOM 0 H ARG B 43 2.174 -10.427 0.969 1.00 0.00 H new ATOM 0 HA ARG B 43 1.371 -12.322 3.146 1.00 0.00 H new ATOM 0 HB2 ARG B 43 2.880 -10.306 3.626 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.541 -9.273 3.167 1.00 0.00 H new ATOM 0 HG2 ARG B 43 0.994 -9.429 5.406 1.00 0.00 H new ATOM 0 HG3 ARG B 43 0.237 -10.930 4.912 1.00 0.00 H new ATOM 0 HD2 ARG B 43 1.859 -12.236 5.915 1.00 0.00 H new ATOM 0 HD3 ARG B 43 3.162 -11.168 5.434 1.00 0.00 H new ATOM 0 HE ARG B 43 3.045 -10.240 7.620 1.00 0.00 H new ATOM 0 HH11 ARG B 43 0.077 -11.829 6.744 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -0.836 -11.163 8.102 1.00 0.00 H new ATOM 0 HH21 ARG B 43 1.813 -9.188 9.241 1.00 0.00 H new ATOM 0 HH22 ARG B 43 0.137 -9.681 9.502 1.00 0.00 H new ATOM 650 N GLY B 44 -1.096 -11.815 3.032 1.00 0.00 N ATOM 651 CA GLY B 44 -2.553 -11.612 2.798 1.00 0.00 C ATOM 652 C GLY B 44 -2.844 -11.673 1.297 1.00 0.00 C ATOM 653 O GLY B 44 -2.236 -12.429 0.566 1.00 0.00 O ATOM 0 H GLY B 44 -0.862 -12.528 3.722 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -3.126 -12.377 3.321 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -2.866 -10.649 3.201 1.00 0.00 H new ATOM 657 N GLY B 45 -3.771 -10.880 0.833 1.00 0.00 N ATOM 658 CA GLY B 45 -4.105 -10.889 -0.620 1.00 0.00 C ATOM 659 C GLY B 45 -5.453 -10.198 -0.830 1.00 0.00 C ATOM 660 O GLY B 45 -6.192 -9.976 0.107 1.00 0.00 O ATOM 0 H GLY B 45 -4.312 -10.225 1.398 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -3.328 -10.377 -1.187 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -4.146 -11.914 -0.990 1.00 0.00 H new ATOM 664 N PHE B 46 -5.777 -9.859 -2.053 1.00 0.00 N ATOM 665 CA PHE B 46 -7.079 -9.177 -2.334 1.00 0.00 C ATOM 666 C PHE B 46 -7.383 -8.164 -1.226 1.00 0.00 C ATOM 667 O PHE B 46 -7.942 -8.498 -0.200 1.00 0.00 O ATOM 668 CB PHE B 46 -8.207 -10.213 -2.413 1.00 0.00 C ATOM 669 CG PHE B 46 -7.887 -11.399 -1.449 1.00 0.00 C ATOM 670 CD1 PHE B 46 -7.008 -12.449 -1.840 1.00 0.00 C ATOM 671 CD2 PHE B 46 -8.457 -11.460 -0.148 1.00 0.00 C ATOM 672 CE1 PHE B 46 -6.725 -13.504 -0.963 1.00 0.00 C ATOM 673 CE2 PHE B 46 -8.161 -12.525 0.711 1.00 0.00 C ATOM 674 CZ PHE B 46 -7.300 -13.542 0.304 1.00 0.00 C ATOM 0 H PHE B 46 -5.193 -10.026 -2.873 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.008 -8.655 -3.288 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -9.157 -9.754 -2.141 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -8.310 -10.578 -3.435 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -6.556 -12.432 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -9.125 -10.677 0.181 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -6.056 -14.293 -1.272 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -8.603 -12.559 1.696 1.00 0.00 H new ATOM 0 HZ PHE B 46 -7.078 -14.361 0.972 1.00 0.00 H new ATOM 684 N TYR B 47 -7.013 -6.928 -1.425 1.00 0.00 N ATOM 685 CA TYR B 47 -7.271 -5.894 -0.381 1.00 0.00 C ATOM 686 C TYR B 47 -8.751 -5.498 -0.383 1.00 0.00 C ATOM 687 O TYR B 47 -9.168 -4.627 0.354 1.00 0.00 O ATOM 688 CB TYR B 47 -6.409 -4.659 -0.662 1.00 0.00 C ATOM 689 CG TYR B 47 -6.456 -4.342 -2.189 1.00 0.00 C ATOM 690 CD1 TYR B 47 -7.558 -3.647 -2.761 1.00 0.00 C ATOM 691 CD2 TYR B 47 -5.401 -4.742 -3.056 1.00 0.00 C ATOM 692 CE1 TYR B 47 -7.591 -3.369 -4.133 1.00 0.00 C ATOM 693 CE2 TYR B 47 -5.454 -4.451 -4.425 1.00 0.00 C ATOM 694 CZ TYR B 47 -6.543 -3.767 -4.960 1.00 0.00 C ATOM 695 OH TYR B 47 -6.586 -3.485 -6.310 1.00 0.00 O ATOM 0 H TYR B 47 -6.543 -6.589 -2.265 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.016 -6.304 0.596 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -6.775 -3.807 -0.089 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -5.381 -4.838 -0.346 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -8.376 -3.331 -2.131 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -4.552 -5.275 -2.655 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -8.435 -2.842 -4.553 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -4.645 -4.759 -5.070 1.00 0.00 H new ATOM 0 HH TYR B 47 -5.777 -3.830 -6.742 1.00 0.00 H new