USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 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 Single : A 1 ASP N :NH3+ -136:sc= 0.0592 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -174:sc= 1.42 USER MOD Single : A 6 ASN : amide:sc= 1.64 K(o=1.6,f=-6.6!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= 1.18 (180deg=-0.409) USER MOD Single : A 15 LYS NZ :NH3+ 147:sc= 0.443 (180deg=-1.93!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.775 USER MOD Single : A 18 SER OG : rot 127:sc= 1.2 USER MOD Single : A 22 THR OG1 : rot 77:sc= 1.2 USER MOD Single : A 29 SER OG : rot -40:sc= 1.24 USER MOD Single : A 33 ASN : amide:sc= -0.915 K(o=-0.91,f=-2.1) USER MOD Single : A 35 LYS NZ :NH3+ -135:sc= 1.3! (180deg=0.251) USER MOD Single : A 40 ASN : amide:sc= -0.254 X(o=-0.25,f=-0.25) USER MOD Single : A 47 TYR OH : rot -100:sc= 0.501 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.108 11.828 5.544 1.00 0.00 N ATOM 2 CA ASP A 1 -1.248 11.313 6.602 1.00 0.00 C ATOM 3 C ASP A 1 0.064 10.816 6.014 1.00 0.00 C ATOM 4 O ASP A 1 0.526 11.323 4.990 1.00 0.00 O ATOM 5 CB ASP A 1 -1.958 10.204 7.385 1.00 0.00 C ATOM 6 CG ASP A 1 -1.312 9.964 8.737 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.307 10.892 9.573 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.760 8.870 8.940 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.537 12.724 5.851 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.543 11.990 4.686 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.858 11.137 5.339 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.027 12.121 7.299 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.005 10.472 7.525 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.940 9.281 6.805 1.00 0.00 H new ATOM 14 N ARG A 2 0.659 9.850 6.672 1.00 0.00 N ATOM 15 CA ARG A 2 1.932 9.285 6.244 1.00 0.00 C ATOM 16 C ARG A 2 2.094 7.855 6.752 1.00 0.00 C ATOM 17 O ARG A 2 1.825 7.561 7.914 1.00 0.00 O ATOM 18 CB ARG A 2 3.106 10.152 6.738 1.00 0.00 C ATOM 19 CG ARG A 2 3.254 10.225 8.260 1.00 0.00 C ATOM 20 CD ARG A 2 2.162 11.070 8.907 1.00 0.00 C ATOM 21 NE ARG A 2 2.241 12.475 8.499 1.00 0.00 N ATOM 22 CZ ARG A 2 1.308 13.389 8.777 1.00 0.00 C ATOM 23 NH1 ARG A 2 0.170 13.037 9.365 1.00 0.00 N ATOM 24 NH2 ARG A 2 1.501 14.658 8.428 1.00 0.00 N ATOM 0 H ARG A 2 0.281 9.428 7.520 1.00 0.00 H new ATOM 0 HA ARG A 2 1.938 9.269 5.154 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.031 9.761 6.315 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.981 11.163 6.350 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.224 9.217 8.675 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.229 10.643 8.508 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.185 10.669 8.637 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.246 11.002 9.992 1.00 0.00 H new ATOM 0 HE ARG A 2 3.060 12.774 7.969 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.002 12.061 9.608 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.536 13.743 9.573 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.360 14.930 7.950 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.790 15.359 8.639 1.00 0.00 H new ATOM 37 N ILE A 3 2.550 6.972 5.875 1.00 0.00 N ATOM 38 CA ILE A 3 2.764 5.579 6.232 1.00 0.00 C ATOM 39 C ILE A 3 3.715 4.916 5.249 1.00 0.00 C ATOM 40 O ILE A 3 3.522 4.973 4.036 1.00 0.00 O ATOM 41 CB ILE A 3 1.438 4.784 6.304 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.712 3.284 6.469 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.573 5.048 5.076 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.460 2.444 6.614 1.00 0.00 C ATOM 0 H ILE A 3 2.779 7.198 4.907 1.00 0.00 H new ATOM 0 HA ILE A 3 3.209 5.569 7.227 1.00 0.00 H new ATOM 0 HB ILE A 3 0.887 5.127 7.180 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.277 2.931 5.606 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.342 3.134 7.346 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.352 4.477 5.153 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.339 6.111 5.017 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.113 4.745 4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.736 1.396 6.726 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.096 2.769 7.493 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.162 2.562 5.727 1.00 0.00 H new ATOM 56 N ALA A 4 4.744 4.293 5.794 1.00 0.00 N ATOM 57 CA ALA A 4 5.745 3.613 4.989 1.00 0.00 C ATOM 58 C ALA A 4 5.468 2.116 4.937 1.00 0.00 C ATOM 59 O ALA A 4 5.255 1.480 5.969 1.00 0.00 O ATOM 60 CB ALA A 4 7.136 3.883 5.542 1.00 0.00 C ATOM 0 H ALA A 4 4.910 4.243 6.799 1.00 0.00 H new ATOM 0 HA ALA A 4 5.694 4.001 3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.877 3.368 4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.333 4.955 5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.197 3.520 6.568 1.00 0.00 H new ATOM 66 N THR A 5 5.472 1.568 3.731 1.00 0.00 N ATOM 67 CA THR A 5 5.223 0.150 3.518 1.00 0.00 C ATOM 68 C THR A 5 5.397 -0.181 2.037 1.00 0.00 C ATOM 69 O THR A 5 6.204 0.443 1.352 1.00 0.00 O ATOM 70 CB THR A 5 3.807 -0.255 4.028 1.00 0.00 C ATOM 71 OG1 THR A 5 3.609 -1.670 3.899 1.00 0.00 O ATOM 72 CG2 THR A 5 2.704 0.490 3.284 1.00 0.00 C ATOM 0 H THR A 5 5.648 2.092 2.874 1.00 0.00 H new ATOM 0 HA THR A 5 5.946 -0.428 4.093 1.00 0.00 H new ATOM 0 HB THR A 5 3.752 0.022 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.684 -1.894 4.134 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.732 0.180 3.668 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.827 1.563 3.431 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.763 0.260 2.220 1.00 0.00 H new ATOM 80 N ASN A 6 4.650 -1.148 1.560 1.00 0.00 N ATOM 81 CA ASN A 6 4.698 -1.571 0.167 1.00 0.00 C ATOM 82 C ASN A 6 3.365 -2.204 -0.208 1.00 0.00 C ATOM 83 O ASN A 6 2.562 -2.502 0.671 1.00 0.00 O ATOM 84 CB ASN A 6 5.867 -2.540 -0.076 1.00 0.00 C ATOM 85 CG ASN A 6 5.782 -3.813 0.749 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.956 -4.686 0.490 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.635 -3.927 1.759 1.00 0.00 N ATOM 0 H ASN A 6 3.984 -1.672 2.127 1.00 0.00 H new ATOM 0 HA ASN A 6 4.869 -0.702 -0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.896 -2.803 -1.133 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.804 -2.031 0.152 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.618 -4.759 2.349 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.307 -3.183 1.945 1.00 0.00 H new ATOM 94 N CYS A 7 3.121 -2.365 -1.505 1.00 0.00 N ATOM 95 CA CYS A 7 1.860 -2.921 -2.009 1.00 0.00 C ATOM 96 C CYS A 7 1.467 -4.216 -1.294 1.00 0.00 C ATOM 97 O CYS A 7 0.326 -4.376 -0.859 1.00 0.00 O ATOM 98 CB CYS A 7 1.976 -3.199 -3.511 1.00 0.00 C ATOM 99 SG CYS A 7 3.020 -2.009 -4.419 1.00 0.00 S ATOM 0 H CYS A 7 3.786 -2.116 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 7 1.085 -2.180 -1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.381 -4.201 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.977 -3.194 -3.947 1.00 0.00 H new ATOM 104 N CYS A 8 2.410 -5.142 -1.196 1.00 0.00 N ATOM 105 CA CYS A 8 2.159 -6.433 -0.565 1.00 0.00 C ATOM 106 C CYS A 8 1.813 -6.290 0.915 1.00 0.00 C ATOM 107 O CYS A 8 0.890 -6.938 1.408 1.00 0.00 O ATOM 108 CB CYS A 8 3.372 -7.344 -0.743 1.00 0.00 C ATOM 109 SG CYS A 8 3.159 -9.015 -0.049 1.00 0.00 S ATOM 0 H CYS A 8 3.361 -5.024 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 8 1.295 -6.880 -1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.595 -7.430 -1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.237 -6.875 -0.273 1.00 0.00 H new ATOM 114 N ALA A 9 2.547 -5.444 1.625 1.00 0.00 N ATOM 115 CA ALA A 9 2.301 -5.227 3.045 1.00 0.00 C ATOM 116 C ALA A 9 1.390 -4.023 3.262 1.00 0.00 C ATOM 117 O ALA A 9 1.462 -3.346 4.290 1.00 0.00 O ATOM 118 CB ALA A 9 3.617 -5.046 3.785 1.00 0.00 C ATOM 0 H ALA A 9 3.318 -4.897 1.241 1.00 0.00 H new ATOM 0 HA ALA A 9 1.795 -6.106 3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.419 -4.885 4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.229 -5.939 3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.147 -4.184 3.379 1.00 0.00 H new ATOM 124 N GLY A 10 0.535 -3.765 2.288 1.00 0.00 N ATOM 125 CA GLY A 10 -0.383 -2.654 2.377 1.00 0.00 C ATOM 126 C GLY A 10 -1.784 -3.119 2.685 1.00 0.00 C ATOM 127 O GLY A 10 -2.203 -4.178 2.221 1.00 0.00 O ATOM 0 H GLY A 10 0.461 -4.311 1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.048 -1.965 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.380 -2.102 1.437 1.00 0.00 H new ATOM 131 N THR A 11 -2.513 -2.336 3.458 1.00 0.00 N ATOM 132 CA THR A 11 -3.875 -2.686 3.811 1.00 0.00 C ATOM 133 C THR A 11 -4.752 -2.738 2.561 1.00 0.00 C ATOM 134 O THR A 11 -4.854 -1.756 1.823 1.00 0.00 O ATOM 135 CB THR A 11 -4.454 -1.675 4.815 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.515 -1.472 5.879 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.775 -2.168 5.386 1.00 0.00 C ATOM 0 H THR A 11 -2.185 -1.455 3.853 1.00 0.00 H new ATOM 0 HA THR A 11 -3.862 -3.671 4.277 1.00 0.00 H new ATOM 0 HB THR A 11 -4.637 -0.735 4.295 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.881 -0.827 6.519 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.162 -1.434 6.093 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.492 -2.306 4.577 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.618 -3.117 5.898 1.00 0.00 H new ATOM 145 N LYS A 12 -5.363 -3.897 2.325 1.00 0.00 N ATOM 146 CA LYS A 12 -6.220 -4.098 1.162 1.00 0.00 C ATOM 147 C LYS A 12 -7.304 -3.032 1.096 1.00 0.00 C ATOM 148 O LYS A 12 -7.980 -2.755 2.086 1.00 0.00 O ATOM 149 CB LYS A 12 -6.852 -5.490 1.201 1.00 0.00 C ATOM 150 CG LYS A 12 -5.833 -6.612 1.105 1.00 0.00 C ATOM 151 CD LYS A 12 -6.496 -7.976 1.011 1.00 0.00 C ATOM 152 CE LYS A 12 -7.164 -8.385 2.315 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.617 -9.804 2.280 1.00 0.00 N ATOM 0 H LYS A 12 -5.279 -4.715 2.929 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.603 -4.015 0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.417 -5.600 2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.563 -5.582 0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.202 -6.455 0.230 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.181 -6.585 1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.239 -7.962 0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.750 -8.722 0.738 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.466 -8.246 3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.018 -7.735 2.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.717 -10.161 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.534 -9.864 1.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.916 -10.380 1.771 1.00 0.00 H new ATOM 166 N GLY A 13 -7.444 -2.424 -0.071 1.00 0.00 N ATOM 167 CA GLY A 13 -8.425 -1.376 -0.250 1.00 0.00 C ATOM 168 C GLY A 13 -7.786 -0.006 -0.192 1.00 0.00 C ATOM 169 O GLY A 13 -8.135 0.885 -0.965 1.00 0.00 O ATOM 0 H GLY A 13 -6.892 -2.639 -0.902 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.926 -1.505 -1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.190 -1.455 0.523 1.00 0.00 H new ATOM 173 N CYS A 14 -6.835 0.157 0.717 1.00 0.00 N ATOM 174 CA CYS A 14 -6.129 1.418 0.867 1.00 0.00 C ATOM 175 C CYS A 14 -5.170 1.621 -0.296 1.00 0.00 C ATOM 176 O CYS A 14 -4.282 0.801 -0.524 1.00 0.00 O ATOM 177 CB CYS A 14 -5.349 1.444 2.181 1.00 0.00 C ATOM 178 SG CYS A 14 -6.356 1.116 3.661 1.00 0.00 S ATOM 0 H CYS A 14 -6.535 -0.573 1.363 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.864 2.223 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.550 0.705 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.875 2.419 2.288 1.00 0.00 H new ATOM 183 N LYS A 15 -5.343 2.713 -1.022 1.00 0.00 N ATOM 184 CA LYS A 15 -4.479 3.017 -2.152 1.00 0.00 C ATOM 185 C LYS A 15 -3.332 3.908 -1.688 1.00 0.00 C ATOM 186 O LYS A 15 -3.563 4.991 -1.149 1.00 0.00 O ATOM 187 CB LYS A 15 -5.288 3.692 -3.264 1.00 0.00 C ATOM 188 CG LYS A 15 -4.508 3.915 -4.549 1.00 0.00 C ATOM 189 CD LYS A 15 -5.393 4.490 -5.648 1.00 0.00 C ATOM 190 CE LYS A 15 -6.379 3.460 -6.183 1.00 0.00 C ATOM 191 NZ LYS A 15 -5.706 2.407 -6.991 1.00 0.00 N ATOM 0 H LYS A 15 -6.073 3.404 -0.850 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.061 2.094 -2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.163 3.081 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.653 4.653 -2.901 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.677 4.594 -4.358 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.078 2.971 -4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.941 5.349 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.768 4.852 -6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.905 2.995 -5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.130 3.961 -6.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.206 1.503 -6.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.720 2.678 -7.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.721 2.303 -6.674 1.00 0.00 H new ATOM 204 N TYR A 16 -2.104 3.443 -1.867 1.00 0.00 N ATOM 205 CA TYR A 16 -0.935 4.199 -1.433 1.00 0.00 C ATOM 206 C TYR A 16 -0.335 5.023 -2.569 1.00 0.00 C ATOM 207 O TYR A 16 -0.293 4.588 -3.728 1.00 0.00 O ATOM 208 CB TYR A 16 0.122 3.265 -0.836 1.00 0.00 C ATOM 209 CG TYR A 16 -0.363 2.486 0.370 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.105 1.319 0.222 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.071 2.915 1.658 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.542 0.607 1.322 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.503 2.207 2.763 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.239 1.054 2.590 1.00 0.00 C ATOM 215 OH TYR A 16 -1.671 0.346 3.689 1.00 0.00 O ATOM 0 H TYR A 16 -1.890 2.549 -2.308 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.268 4.894 -0.662 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.448 2.563 -1.603 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.994 3.853 -0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.343 0.964 -0.770 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.504 3.818 1.799 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.119 -0.296 1.189 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.265 2.555 3.757 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.372 0.796 4.506 1.00 0.00 H new ATOM 225 N PHE A 17 0.129 6.216 -2.219 1.00 0.00 N ATOM 226 CA PHE A 17 0.735 7.133 -3.173 1.00 0.00 C ATOM 227 C PHE A 17 2.072 7.640 -2.637 1.00 0.00 C ATOM 228 O PHE A 17 2.351 7.557 -1.429 1.00 0.00 O ATOM 229 CB PHE A 17 -0.155 8.356 -3.436 1.00 0.00 C ATOM 230 CG PHE A 17 -1.592 8.071 -3.782 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.491 7.646 -2.816 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.049 8.256 -5.076 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.813 7.408 -3.136 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.369 8.017 -5.403 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.253 7.593 -4.431 1.00 0.00 C ATOM 0 H PHE A 17 0.095 6.574 -1.265 1.00 0.00 H new ATOM 0 HA PHE A 17 0.869 6.579 -4.102 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.135 8.991 -2.550 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.286 8.931 -4.250 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.153 7.499 -1.801 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.363 8.592 -5.840 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.502 7.077 -2.373 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.709 8.162 -6.418 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.286 7.407 -4.683 1.00 0.00 H new ATOM 245 N SER A 18 2.879 8.187 -3.534 1.00 0.00 N ATOM 246 CA SER A 18 4.169 8.745 -3.164 1.00 0.00 C ATOM 247 C SER A 18 4.020 10.181 -2.685 1.00 0.00 C ATOM 248 O SER A 18 3.003 10.832 -2.940 1.00 0.00 O ATOM 249 CB SER A 18 5.153 8.671 -4.332 1.00 0.00 C ATOM 250 OG SER A 18 4.477 8.707 -5.573 1.00 0.00 O ATOM 0 H SER A 18 2.661 8.256 -4.528 1.00 0.00 H new ATOM 0 HA SER A 18 4.568 8.148 -2.344 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.855 9.503 -4.273 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.738 7.754 -4.260 1.00 0.00 H new ATOM 0 HG SER A 18 4.859 9.414 -6.133 1.00 0.00 H new ATOM 256 N ASP A 19 5.039 10.659 -1.986 1.00 0.00 N ATOM 257 CA ASP A 19 5.057 12.016 -1.446 1.00 0.00 C ATOM 258 C ASP A 19 4.932 13.055 -2.550 1.00 0.00 C ATOM 259 O ASP A 19 4.404 14.145 -2.327 1.00 0.00 O ATOM 260 CB ASP A 19 6.346 12.243 -0.650 1.00 0.00 C ATOM 261 CG ASP A 19 7.599 12.144 -1.503 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.938 13.127 -2.190 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.227 11.067 -1.497 1.00 0.00 O ATOM 0 H ASP A 19 5.878 10.119 -1.776 1.00 0.00 H new ATOM 0 HA ASP A 19 4.198 12.128 -0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.309 13.227 -0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.403 11.510 0.155 1.00 0.00 H new ATOM 268 N ASP A 20 5.422 12.712 -3.733 1.00 0.00 N ATOM 269 CA ASP A 20 5.373 13.622 -4.876 1.00 0.00 C ATOM 270 C ASP A 20 3.926 13.889 -5.301 1.00 0.00 C ATOM 271 O ASP A 20 3.600 14.978 -5.774 1.00 0.00 O ATOM 272 CB ASP A 20 6.188 13.069 -6.055 1.00 0.00 C ATOM 273 CG ASP A 20 5.425 12.059 -6.889 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.892 11.087 -6.316 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.357 12.233 -8.119 1.00 0.00 O ATOM 0 H ASP A 20 5.858 11.811 -3.930 1.00 0.00 H new ATOM 0 HA ASP A 20 5.819 14.568 -4.568 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.499 13.896 -6.693 1.00 0.00 H new ATOM 0 HB3 ASP A 20 7.096 12.603 -5.673 1.00 0.00 H new ATOM 280 N GLY A 21 3.065 12.893 -5.123 1.00 0.00 N ATOM 281 CA GLY A 21 1.670 13.043 -5.487 1.00 0.00 C ATOM 282 C GLY A 21 1.219 12.010 -6.501 1.00 0.00 C ATOM 283 O GLY A 21 0.050 11.975 -6.885 1.00 0.00 O ATOM 0 H GLY A 21 3.310 11.983 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.054 12.961 -4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.510 14.041 -5.894 1.00 0.00 H new ATOM 287 N THR A 22 2.144 11.170 -6.939 1.00 0.00 N ATOM 288 CA THR A 22 1.835 10.142 -7.916 1.00 0.00 C ATOM 289 C THR A 22 1.353 8.860 -7.235 1.00 0.00 C ATOM 290 O THR A 22 1.775 8.521 -6.129 1.00 0.00 O ATOM 291 CB THR A 22 3.060 9.842 -8.808 1.00 0.00 C ATOM 292 OG1 THR A 22 3.489 11.045 -9.457 1.00 0.00 O ATOM 293 CG2 THR A 22 2.743 8.793 -9.867 1.00 0.00 C ATOM 0 H THR A 22 3.116 11.182 -6.631 1.00 0.00 H new ATOM 0 HA THR A 22 1.030 10.520 -8.546 1.00 0.00 H new ATOM 0 HB THR A 22 3.850 9.453 -8.166 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.980 11.604 -8.819 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.629 8.609 -10.474 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.438 7.866 -9.381 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.935 9.152 -10.504 1.00 0.00 H new ATOM 301 N PHE A 23 0.454 8.162 -7.907 1.00 0.00 N ATOM 302 CA PHE A 23 -0.107 6.919 -7.403 1.00 0.00 C ATOM 303 C PHE A 23 0.918 5.791 -7.487 1.00 0.00 C ATOM 304 O PHE A 23 1.552 5.598 -8.524 1.00 0.00 O ATOM 305 CB PHE A 23 -1.367 6.573 -8.212 1.00 0.00 C ATOM 306 CG PHE A 23 -1.727 5.113 -8.227 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.010 4.435 -7.054 1.00 0.00 C ATOM 308 CD2 PHE A 23 -1.776 4.421 -9.426 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.332 3.093 -7.078 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.098 3.079 -9.455 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.377 2.414 -8.280 1.00 0.00 C ATOM 0 H PHE A 23 0.092 8.441 -8.819 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.375 7.042 -6.354 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.208 7.136 -7.806 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.225 6.908 -9.239 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.979 4.961 -6.111 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.560 4.938 -10.349 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.549 2.574 -6.156 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.131 2.551 -10.396 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.630 1.364 -8.299 1.00 0.00 H new ATOM 321 N VAL A 24 1.075 5.049 -6.396 1.00 0.00 N ATOM 322 CA VAL A 24 2.022 3.946 -6.370 1.00 0.00 C ATOM 323 C VAL A 24 1.310 2.598 -6.476 1.00 0.00 C ATOM 324 O VAL A 24 1.459 1.898 -7.476 1.00 0.00 O ATOM 325 CB VAL A 24 2.891 3.967 -5.095 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.863 2.796 -5.089 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.649 5.276 -4.985 1.00 0.00 C ATOM 0 H VAL A 24 0.562 5.191 -5.526 1.00 0.00 H new ATOM 0 HA VAL A 24 2.671 4.075 -7.236 1.00 0.00 H new ATOM 0 HB VAL A 24 2.230 3.875 -4.233 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.467 2.829 -4.182 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.305 1.860 -5.120 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.514 2.859 -5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.255 5.270 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.296 5.396 -5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.941 6.104 -4.942 1.00 0.00 H new ATOM 337 N CYS A 25 0.544 2.234 -5.444 1.00 0.00 N ATOM 338 CA CYS A 25 -0.168 0.954 -5.437 1.00 0.00 C ATOM 339 C CYS A 25 -0.991 0.774 -4.166 1.00 0.00 C ATOM 340 O CYS A 25 -0.599 1.227 -3.092 1.00 0.00 O ATOM 341 CB CYS A 25 0.833 -0.205 -5.540 1.00 0.00 C ATOM 342 SG CYS A 25 2.064 -0.234 -4.190 1.00 0.00 S ATOM 0 H CYS A 25 0.402 2.802 -4.609 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.842 0.953 -6.294 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.285 -1.147 -5.541 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.355 -0.139 -6.495 1.00 0.00 H new ATOM 347 N GLU A 26 -2.121 0.091 -4.289 1.00 0.00 N ATOM 348 CA GLU A 26 -2.975 -0.185 -3.144 1.00 0.00 C ATOM 349 C GLU A 26 -2.529 -1.480 -2.472 1.00 0.00 C ATOM 350 O GLU A 26 -1.733 -2.234 -3.035 1.00 0.00 O ATOM 351 CB GLU A 26 -4.455 -0.279 -3.542 1.00 0.00 C ATOM 352 CG GLU A 26 -4.723 -1.093 -4.798 1.00 0.00 C ATOM 353 CD GLU A 26 -4.855 -0.216 -6.021 1.00 0.00 C ATOM 354 OE1 GLU A 26 -3.868 0.451 -6.390 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.962 -0.143 -6.593 1.00 0.00 O ATOM 0 H GLU A 26 -2.467 -0.282 -5.173 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.877 0.646 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.013 -0.718 -2.715 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.843 0.729 -3.689 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.912 -1.806 -4.948 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.637 -1.673 -4.667 1.00 0.00 H new ATOM 362 N GLY A 27 -3.033 -1.728 -1.271 1.00 0.00 N ATOM 363 CA GLY A 27 -2.666 -2.929 -0.547 1.00 0.00 C ATOM 364 C GLY A 27 -3.188 -4.193 -1.205 1.00 0.00 C ATOM 365 O GLY A 27 -4.390 -4.322 -1.455 1.00 0.00 O ATOM 0 H GLY A 27 -3.690 -1.118 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.580 -2.985 -0.472 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.053 -2.868 0.470 1.00 0.00 H new ATOM 369 N GLU A 28 -2.285 -5.125 -1.482 1.00 0.00 N ATOM 370 CA GLU A 28 -2.645 -6.385 -2.116 1.00 0.00 C ATOM 371 C GLU A 28 -2.232 -7.574 -1.244 1.00 0.00 C ATOM 372 O GLU A 28 -1.603 -8.525 -1.709 1.00 0.00 O ATOM 373 CB GLU A 28 -2.020 -6.473 -3.521 1.00 0.00 C ATOM 374 CG GLU A 28 -0.536 -6.120 -3.572 1.00 0.00 C ATOM 375 CD GLU A 28 0.365 -7.334 -3.693 1.00 0.00 C ATOM 376 OE1 GLU A 28 -0.128 -8.422 -4.064 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.574 -7.213 -3.413 1.00 0.00 O ATOM 0 H GLU A 28 -1.291 -5.030 -1.275 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.729 -6.422 -2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.154 -7.485 -3.903 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.563 -5.806 -4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.356 -5.457 -4.418 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.270 -5.567 -2.671 1.00 0.00 H new ATOM 384 N SER A 29 -2.590 -7.521 0.032 1.00 0.00 N ATOM 385 CA SER A 29 -2.259 -8.593 0.968 1.00 0.00 C ATOM 386 C SER A 29 -3.159 -9.817 0.773 1.00 0.00 C ATOM 387 O SER A 29 -3.756 -10.311 1.729 1.00 0.00 O ATOM 388 CB SER A 29 -2.371 -8.080 2.404 1.00 0.00 C ATOM 389 OG SER A 29 -1.604 -6.905 2.582 1.00 0.00 O ATOM 0 H SER A 29 -3.110 -6.747 0.445 1.00 0.00 H new ATOM 0 HA SER A 29 -1.234 -8.905 0.770 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.415 -7.877 2.641 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.031 -8.850 3.097 1.00 0.00 H new ATOM 0 HG SER A 29 -0.751 -6.996 2.108 1.00 0.00 H new ATOM 395 N ASP A 30 -3.235 -10.287 -0.477 1.00 0.00 N ATOM 396 CA ASP A 30 -4.045 -11.457 -0.867 1.00 0.00 C ATOM 397 C ASP A 30 -5.532 -11.242 -0.599 1.00 0.00 C ATOM 398 O ASP A 30 -5.932 -10.837 0.490 1.00 0.00 O ATOM 399 CB ASP A 30 -3.573 -12.723 -0.150 1.00 0.00 C ATOM 400 CG ASP A 30 -4.489 -13.906 -0.383 1.00 0.00 C ATOM 401 OD1 ASP A 30 -4.620 -14.350 -1.541 1.00 0.00 O ATOM 402 OD2 ASP A 30 -5.097 -14.379 0.591 1.00 0.00 O ATOM 0 H ASP A 30 -2.732 -9.865 -1.258 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.907 -11.582 -1.941 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.569 -12.975 -0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.507 -12.526 0.920 1.00 0.00 H new ATOM 407 N PRO A 31 -6.386 -11.511 -1.593 1.00 0.00 N ATOM 408 CA PRO A 31 -7.828 -11.341 -1.447 1.00 0.00 C ATOM 409 C PRO A 31 -8.381 -12.072 -0.234 1.00 0.00 C ATOM 410 O PRO A 31 -9.225 -11.536 0.488 1.00 0.00 O ATOM 411 CB PRO A 31 -8.400 -11.915 -2.744 1.00 0.00 C ATOM 412 CG PRO A 31 -7.283 -11.824 -3.727 1.00 0.00 C ATOM 413 CD PRO A 31 -6.017 -11.998 -2.935 1.00 0.00 C ATOM 0 HA PRO A 31 -8.097 -10.297 -1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.726 -12.947 -2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.268 -11.347 -3.079 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.373 -12.595 -4.492 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.293 -10.863 -4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.698 -13.040 -2.911 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.195 -11.422 -3.360 1.00 0.00 H new ATOM 421 N ARG A 32 -7.877 -13.271 0.008 1.00 0.00 N ATOM 422 CA ARG A 32 -8.301 -14.055 1.152 1.00 0.00 C ATOM 423 C ARG A 32 -7.857 -13.360 2.440 1.00 0.00 C ATOM 424 O ARG A 32 -8.693 -13.082 3.300 1.00 0.00 O ATOM 425 CB ARG A 32 -7.707 -15.459 1.065 1.00 0.00 C ATOM 426 CG ARG A 32 -8.347 -16.483 1.983 1.00 0.00 C ATOM 427 CD ARG A 32 -7.486 -17.737 2.073 1.00 0.00 C ATOM 428 NE ARG A 32 -6.925 -18.116 0.772 1.00 0.00 N ATOM 429 CZ ARG A 32 -7.614 -18.699 -0.214 1.00 0.00 C ATOM 430 NH1 ARG A 32 -8.881 -19.059 -0.028 1.00 0.00 N ATOM 431 NH2 ARG A 32 -7.024 -18.931 -1.383 1.00 0.00 N ATOM 0 H ARG A 32 -7.172 -13.722 -0.575 1.00 0.00 H new ATOM 0 HA ARG A 32 -9.388 -14.139 1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.793 -15.811 0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.643 -15.402 1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.480 -16.055 2.977 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.339 -16.742 1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.675 -17.569 2.782 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.085 -18.560 2.463 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.937 -17.921 0.608 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.332 -18.891 0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.401 -19.503 -0.784 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.050 -18.664 -1.524 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.546 -19.376 -2.138 1.00 0.00 H new ATOM 444 N ASN A 33 -6.539 -13.054 2.514 1.00 0.00 N ATOM 445 CA ASN A 33 -5.884 -12.345 3.656 1.00 0.00 C ATOM 446 C ASN A 33 -4.458 -12.857 3.992 1.00 0.00 C ATOM 447 O ASN A 33 -3.622 -12.054 4.403 1.00 0.00 O ATOM 448 CB ASN A 33 -6.730 -12.319 4.956 1.00 0.00 C ATOM 449 CG ASN A 33 -6.750 -13.628 5.739 1.00 0.00 C ATOM 450 OD1 ASN A 33 -5.772 -14.007 6.379 1.00 0.00 O ATOM 451 ND2 ASN A 33 -7.874 -14.325 5.694 1.00 0.00 N ATOM 0 H ASN A 33 -5.883 -13.295 1.771 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.800 -11.326 3.279 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.347 -11.531 5.605 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.755 -12.051 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.948 -15.207 6.201 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.667 -13.980 5.152 1.00 0.00 H new ATOM 458 N PRO A 34 -4.149 -14.181 3.892 1.00 0.00 N ATOM 459 CA PRO A 34 -2.819 -14.717 4.256 1.00 0.00 C ATOM 460 C PRO A 34 -1.677 -14.324 3.312 1.00 0.00 C ATOM 461 O PRO A 34 -1.113 -15.174 2.620 1.00 0.00 O ATOM 462 CB PRO A 34 -3.013 -16.242 4.235 1.00 0.00 C ATOM 463 CG PRO A 34 -4.484 -16.454 4.203 1.00 0.00 C ATOM 464 CD PRO A 34 -5.047 -15.270 3.482 1.00 0.00 C ATOM 0 HA PRO A 34 -2.511 -14.307 5.218 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.533 -16.687 3.363 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -2.568 -16.706 5.115 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.735 -17.382 3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.891 -16.529 5.211 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -5.041 -15.414 2.402 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.079 -15.074 3.772 1.00 0.00 H new ATOM 472 N LYS A 35 -1.314 -13.050 3.313 1.00 0.00 N ATOM 473 CA LYS A 35 -0.219 -12.562 2.484 1.00 0.00 C ATOM 474 C LYS A 35 0.288 -11.225 3.007 1.00 0.00 C ATOM 475 O LYS A 35 -0.489 -10.307 3.243 1.00 0.00 O ATOM 476 CB LYS A 35 -0.664 -12.434 1.026 1.00 0.00 C ATOM 477 CG LYS A 35 0.398 -11.886 0.084 1.00 0.00 C ATOM 478 CD LYS A 35 -0.062 -11.975 -1.365 1.00 0.00 C ATOM 479 CE LYS A 35 0.916 -11.303 -2.314 1.00 0.00 C ATOM 480 NZ LYS A 35 0.929 -9.828 -2.144 1.00 0.00 N ATOM 0 H LYS A 35 -1.763 -12.332 3.881 1.00 0.00 H new ATOM 0 HA LYS A 35 0.597 -13.283 2.531 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.977 -13.415 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -1.539 -11.785 0.983 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.614 -10.848 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.325 -12.445 0.210 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.178 -13.022 -1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.042 -11.508 -1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.918 -11.697 -2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.650 -11.547 -3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.909 -9.371 -3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.095 -9.534 -1.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.792 -9.544 -1.638 1.00 0.00 H new ATOM 493 N ALA A 36 1.598 -11.131 3.184 1.00 0.00 N ATOM 494 CA ALA A 36 2.228 -9.916 3.679 1.00 0.00 C ATOM 495 C ALA A 36 3.715 -9.952 3.369 1.00 0.00 C ATOM 496 O ALA A 36 4.337 -11.009 3.431 1.00 0.00 O ATOM 497 CB ALA A 36 2.001 -9.764 5.178 1.00 0.00 C ATOM 0 H ALA A 36 2.251 -11.890 2.990 1.00 0.00 H new ATOM 0 HA ALA A 36 1.779 -9.057 3.181 1.00 0.00 H new ATOM 0 HB1 ALA A 36 2.480 -8.850 5.528 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.931 -9.714 5.381 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.429 -10.620 5.699 1.00 0.00 H new ATOM 503 N CYS A 37 4.279 -8.808 3.019 1.00 0.00 N ATOM 504 CA CYS A 37 5.697 -8.739 2.683 1.00 0.00 C ATOM 505 C CYS A 37 6.409 -7.646 3.479 1.00 0.00 C ATOM 506 O CYS A 37 6.787 -6.609 2.927 1.00 0.00 O ATOM 507 CB CYS A 37 5.875 -8.484 1.184 1.00 0.00 C ATOM 508 SG CYS A 37 5.059 -9.708 0.107 1.00 0.00 S ATOM 0 H CYS A 37 3.783 -7.918 2.959 1.00 0.00 H new ATOM 0 HA CYS A 37 6.145 -9.698 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.485 -7.494 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.941 -8.470 0.955 1.00 0.00 H new ATOM 513 N PRO A 38 6.618 -7.860 4.791 1.00 0.00 N ATOM 514 CA PRO A 38 7.299 -6.898 5.659 1.00 0.00 C ATOM 515 C PRO A 38 8.818 -6.943 5.484 1.00 0.00 C ATOM 516 O PRO A 38 9.569 -6.854 6.450 1.00 0.00 O ATOM 517 CB PRO A 38 6.911 -7.344 7.081 1.00 0.00 C ATOM 518 CG PRO A 38 5.980 -8.505 6.915 1.00 0.00 C ATOM 519 CD PRO A 38 6.228 -9.057 5.541 1.00 0.00 C ATOM 0 HA PRO A 38 7.009 -5.872 5.432 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.793 -7.631 7.653 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.428 -6.532 7.625 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.165 -9.263 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.943 -8.189 7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.015 -9.811 5.541 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.337 -9.526 5.124 1.00 0.00 H new ATOM 527 N ARG A 39 9.257 -7.091 4.237 1.00 0.00 N ATOM 528 CA ARG A 39 10.680 -7.158 3.919 1.00 0.00 C ATOM 529 C ARG A 39 11.363 -5.809 4.114 1.00 0.00 C ATOM 530 O ARG A 39 12.516 -5.749 4.530 1.00 0.00 O ATOM 531 CB ARG A 39 10.901 -7.672 2.482 1.00 0.00 C ATOM 532 CG ARG A 39 9.757 -7.382 1.510 1.00 0.00 C ATOM 533 CD ARG A 39 9.682 -5.914 1.100 1.00 0.00 C ATOM 534 NE ARG A 39 10.737 -5.537 0.156 1.00 0.00 N ATOM 535 CZ ARG A 39 10.828 -4.328 -0.409 1.00 0.00 C ATOM 536 NH1 ARG A 39 9.985 -3.365 -0.066 1.00 0.00 N ATOM 537 NH2 ARG A 39 11.776 -4.073 -1.303 1.00 0.00 N ATOM 0 H ARG A 39 8.643 -7.167 3.426 1.00 0.00 H new ATOM 0 HA ARG A 39 11.134 -7.865 4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.814 -7.225 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.063 -8.749 2.518 1.00 0.00 H new ATOM 0 HG2 ARG A 39 9.880 -7.997 0.618 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.813 -7.674 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.709 -5.716 0.650 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.755 -5.288 1.989 1.00 0.00 H new ATOM 0 HE ARG A 39 11.441 -6.235 -0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.263 -3.544 0.632 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.058 -2.445 -0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.441 -4.801 -1.563 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.839 -3.149 -1.730 1.00 0.00 H new ATOM 550 N ASN A 40 10.642 -4.738 3.802 1.00 0.00 N ATOM 551 CA ASN A 40 11.161 -3.381 3.927 1.00 0.00 C ATOM 552 C ASN A 40 10.115 -2.385 3.451 1.00 0.00 C ATOM 553 O ASN A 40 9.287 -2.709 2.591 1.00 0.00 O ATOM 554 CB ASN A 40 12.446 -3.202 3.102 1.00 0.00 C ATOM 555 CG ASN A 40 13.012 -1.798 3.207 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.321 -1.322 4.296 1.00 0.00 O ATOM 557 ND2 ASN A 40 13.143 -1.123 2.076 1.00 0.00 N ATOM 0 H ASN A 40 9.684 -4.786 3.456 1.00 0.00 H new ATOM 0 HA ASN A 40 11.394 -3.202 4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.194 -3.918 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.238 -3.429 2.057 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.512 -0.172 2.089 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.875 -1.554 1.191 1.00 0.00 H new ATOM 564 N ALA A 41 10.162 -1.180 3.994 1.00 0.00 N ATOM 565 CA ALA A 41 9.238 -0.133 3.603 1.00 0.00 C ATOM 566 C ALA A 41 9.767 0.571 2.361 1.00 0.00 C ATOM 567 O ALA A 41 10.907 1.037 2.344 1.00 0.00 O ATOM 568 CB ALA A 41 9.043 0.855 4.741 1.00 0.00 C ATOM 0 H ALA A 41 10.834 -0.904 4.710 1.00 0.00 H new ATOM 0 HA ALA A 41 8.269 -0.575 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.347 1.634 4.431 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.641 0.334 5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.001 1.306 4.999 1.00 0.00 H new ATOM 574 N ASP A 42 8.949 0.641 1.326 1.00 0.00 N ATOM 575 CA ASP A 42 9.352 1.287 0.087 1.00 0.00 C ATOM 576 C ASP A 42 9.230 2.793 0.201 1.00 0.00 C ATOM 577 O ASP A 42 8.193 3.305 0.618 1.00 0.00 O ATOM 578 CB ASP A 42 8.507 0.799 -1.094 1.00 0.00 C ATOM 579 CG ASP A 42 9.029 -0.483 -1.711 1.00 0.00 C ATOM 580 OD1 ASP A 42 10.034 -1.031 -1.211 1.00 0.00 O ATOM 581 OD2 ASP A 42 8.437 -0.939 -2.708 1.00 0.00 O ATOM 0 H ASP A 42 8.003 0.260 1.317 1.00 0.00 H new ATOM 0 HA ASP A 42 10.394 1.022 -0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.482 0.642 -0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.478 1.576 -1.857 1.00 0.00 H new ATOM 586 N PRO A 43 10.286 3.526 -0.192 1.00 0.00 N ATOM 587 CA PRO A 43 10.294 4.994 -0.156 1.00 0.00 C ATOM 588 C PRO A 43 9.181 5.568 -1.023 1.00 0.00 C ATOM 589 O PRO A 43 8.733 6.694 -0.826 1.00 0.00 O ATOM 590 CB PRO A 43 11.669 5.368 -0.725 1.00 0.00 C ATOM 591 CG PRO A 43 12.498 4.138 -0.575 1.00 0.00 C ATOM 592 CD PRO A 43 11.548 2.983 -0.717 1.00 0.00 C ATOM 0 HA PRO A 43 10.128 5.388 0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.595 5.669 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.106 6.206 -0.182 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.279 4.098 -1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.996 4.118 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.450 2.666 -1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.881 2.114 -0.149 1.00 0.00 H new ATOM 600 N ARG A 44 8.737 4.759 -1.979 1.00 0.00 N ATOM 601 CA ARG A 44 7.666 5.136 -2.886 1.00 0.00 C ATOM 602 C ARG A 44 6.363 5.324 -2.120 1.00 0.00 C ATOM 603 O ARG A 44 5.551 6.178 -2.454 1.00 0.00 O ATOM 604 CB ARG A 44 7.466 4.055 -3.954 1.00 0.00 C ATOM 605 CG ARG A 44 8.687 3.799 -4.821 1.00 0.00 C ATOM 606 CD ARG A 44 8.420 2.697 -5.836 1.00 0.00 C ATOM 607 NE ARG A 44 8.234 1.388 -5.205 1.00 0.00 N ATOM 608 CZ ARG A 44 7.837 0.292 -5.855 1.00 0.00 C ATOM 609 NH1 ARG A 44 7.531 0.354 -7.147 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.739 -0.863 -5.209 1.00 0.00 N ATOM 0 H ARG A 44 9.111 3.825 -2.144 1.00 0.00 H new ATOM 0 HA ARG A 44 7.944 6.074 -3.366 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.182 3.124 -3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.634 4.344 -4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.966 4.716 -5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 44 9.532 3.520 -4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.531 2.948 -6.415 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.252 2.644 -6.538 1.00 0.00 H new ATOM 0 HE ARG A 44 8.420 1.309 -4.205 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.599 1.241 -7.645 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.228 -0.486 -7.640 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.967 -0.913 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.436 -1.701 -5.705 1.00 0.00 H new ATOM 623 N ILE A 45 6.169 4.506 -1.098 1.00 0.00 N ATOM 624 CA ILE A 45 4.962 4.571 -0.292 1.00 0.00 C ATOM 625 C ILE A 45 5.086 5.629 0.798 1.00 0.00 C ATOM 626 O ILE A 45 5.613 5.356 1.877 1.00 0.00 O ATOM 627 CB ILE A 45 4.658 3.210 0.365 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.662 2.089 -0.681 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.324 3.258 1.095 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.528 2.162 -1.677 1.00 0.00 C ATOM 0 H ILE A 45 6.833 3.789 -0.807 1.00 0.00 H new ATOM 0 HA ILE A 45 4.145 4.838 -0.962 1.00 0.00 H new ATOM 0 HB ILE A 45 5.441 2.998 1.092 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.608 2.117 -1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.617 1.129 -0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.125 2.289 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.360 4.025 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.530 3.495 0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.607 1.333 -2.380 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.576 2.101 -1.150 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.582 3.105 -2.221 1.00 0.00 H new ATOM 642 N ALA A 46 4.602 6.831 0.518 1.00 0.00 N ATOM 643 CA ALA A 46 4.664 7.906 1.493 1.00 0.00 C ATOM 644 C ALA A 46 3.391 7.952 2.327 1.00 0.00 C ATOM 645 O ALA A 46 3.430 8.225 3.528 1.00 0.00 O ATOM 646 CB ALA A 46 4.897 9.237 0.811 1.00 0.00 C ATOM 0 H ALA A 46 4.166 7.083 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 46 5.504 7.709 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.940 10.027 1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.839 9.205 0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.080 9.438 0.118 1.00 0.00 H new ATOM 652 N TYR A 47 2.257 7.689 1.684 1.00 0.00 N ATOM 653 CA TYR A 47 0.972 7.709 2.372 1.00 0.00 C ATOM 654 C TYR A 47 -0.059 6.892 1.607 1.00 0.00 C ATOM 655 O TYR A 47 0.124 6.602 0.428 1.00 0.00 O ATOM 656 CB TYR A 47 0.482 9.151 2.571 1.00 0.00 C ATOM 657 CG TYR A 47 0.547 10.016 1.327 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.318 9.811 0.258 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.472 11.048 1.229 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.258 10.604 -0.870 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.537 11.846 0.104 1.00 0.00 C ATOM 662 CZ TYR A 47 0.671 11.619 -0.943 1.00 0.00 C ATOM 663 OH TYR A 47 0.736 12.407 -2.066 1.00 0.00 O ATOM 0 H TYR A 47 2.202 7.460 0.691 1.00 0.00 H new ATOM 0 HA TYR A 47 1.106 7.257 3.355 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.548 9.125 2.926 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.078 9.619 3.355 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.049 9.018 0.311 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.153 11.229 2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.936 10.430 -1.692 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.263 12.644 0.045 1.00 0.00 H new ATOM 0 HH TYR A 47 1.477 12.107 -2.633 1.00 0.00 H new ATOM 673 N GLY A 48 -1.134 6.515 2.280 1.00 0.00 N ATOM 674 CA GLY A 48 -2.168 5.730 1.640 1.00 0.00 C ATOM 675 C GLY A 48 -3.550 6.124 2.104 1.00 0.00 C ATOM 676 O GLY A 48 -3.775 6.330 3.295 1.00 0.00 O ATOM 0 H GLY A 48 -1.310 6.739 3.260 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.100 5.854 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.003 4.673 1.851 1.00 0.00 H new ATOM 680 N ILE A 49 -4.472 6.238 1.163 1.00 0.00 N ATOM 681 CA ILE A 49 -5.840 6.615 1.475 1.00 0.00 C ATOM 682 C ILE A 49 -6.723 5.379 1.600 1.00 0.00 C ATOM 683 O ILE A 49 -6.809 4.569 0.674 1.00 0.00 O ATOM 684 CB ILE A 49 -6.423 7.555 0.398 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.526 8.786 0.228 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.842 7.974 0.765 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.971 9.717 -0.880 1.00 0.00 C ATOM 0 H ILE A 49 -4.296 6.074 0.172 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.822 7.145 2.428 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.460 7.018 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.502 9.339 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.507 8.456 0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.237 8.636 -0.006 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.474 7.089 0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.831 8.496 1.722 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.288 10.564 -0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.968 9.181 -1.829 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.978 10.077 -0.670 1.00 0.00 H new ATOM 699 N CYS A 50 -7.379 5.241 2.741 1.00 0.00 N ATOM 700 CA CYS A 50 -8.263 4.113 2.983 1.00 0.00 C ATOM 701 C CYS A 50 -9.719 4.542 2.840 1.00 0.00 C ATOM 702 O CYS A 50 -10.151 5.506 3.473 1.00 0.00 O ATOM 703 CB CYS A 50 -8.026 3.539 4.383 1.00 0.00 C ATOM 704 SG CYS A 50 -6.346 2.886 4.652 1.00 0.00 S ATOM 0 H CYS A 50 -7.315 5.900 3.517 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.046 3.342 2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.223 4.318 5.120 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.746 2.741 4.562 1.00 0.00 H new ATOM 709 N PRO A 51 -10.494 3.837 2.005 1.00 0.00 N ATOM 710 CA PRO A 51 -11.907 4.151 1.786 1.00 0.00 C ATOM 711 C PRO A 51 -12.758 3.784 2.996 1.00 0.00 C ATOM 712 O PRO A 51 -12.787 2.628 3.419 1.00 0.00 O ATOM 713 CB PRO A 51 -12.296 3.287 0.574 1.00 0.00 C ATOM 714 CG PRO A 51 -11.016 2.723 0.047 1.00 0.00 C ATOM 715 CD PRO A 51 -10.068 2.683 1.209 1.00 0.00 C ATOM 0 HA PRO A 51 -12.068 5.217 1.623 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.983 2.492 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.802 3.884 -0.185 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.170 1.725 -0.364 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.620 3.342 -0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.151 1.751 1.768 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.030 2.772 0.889 1.00 0.00 H new ATOM 723 N LEU A 52 -13.444 4.771 3.551 1.00 0.00 N ATOM 724 CA LEU A 52 -14.297 4.550 4.712 1.00 0.00 C ATOM 725 C LEU A 52 -15.741 4.345 4.276 1.00 0.00 C ATOM 726 O LEU A 52 -16.466 3.533 4.851 1.00 0.00 O ATOM 727 CB LEU A 52 -14.199 5.732 5.681 1.00 0.00 C ATOM 728 CG LEU A 52 -12.805 5.989 6.257 1.00 0.00 C ATOM 729 CD1 LEU A 52 -12.824 7.198 7.179 1.00 0.00 C ATOM 730 CD2 LEU A 52 -12.299 4.760 7.001 1.00 0.00 C ATOM 0 H LEU A 52 -13.428 5.735 3.217 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.956 3.651 5.225 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -14.533 6.632 5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -14.890 5.562 6.507 1.00 0.00 H new ATOM 0 HG LEU A 52 -12.125 6.196 5.431 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -11.824 7.366 7.580 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -13.143 8.077 6.619 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -13.518 7.019 8.000 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -11.306 4.962 7.404 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -12.981 4.523 7.818 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -12.247 3.915 6.315 1.00 0.00 H new ATOM 742 N ALA A 53 -16.136 5.086 3.252 1.00 0.00 N ATOM 743 CA ALA A 53 -17.476 5.018 2.701 1.00 0.00 C ATOM 744 C ALA A 53 -17.487 5.731 1.361 1.00 0.00 C ATOM 745 O ALA A 53 -18.510 5.665 0.654 1.00 0.00 O ATOM 746 CB ALA A 53 -18.488 5.649 3.650 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.451 6.355 1.035 1.00 0.00 O ATOM 0 H ALA A 53 -15.529 5.755 2.778 1.00 0.00 H new ATOM 0 HA ALA A 53 -17.759 3.974 2.567 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.485 5.585 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.474 5.118 4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.230 6.695 3.814 1.00 0.00 H new TER 753 ALA A 53