USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 419 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 7 CYS SG : rot 3:sc= 0.624 USER MOD Set 1.2: A 12 ASN : amide:sc= -2.61 K(o=-1.1,f=-5.8!) USER MOD Set 1.3: A 28 CYS SG : rot -125:sc= 0.211 USER MOD Set 1.4: A 43 CYS SG : rot -96:sc= 0.114 USER MOD Set 1.5: A 54 CYS SG : rot 75:sc= 0.562 USER MOD Set 2.1: A 36 CYS SG : rot 70:sc= -0.994 USER MOD Set 2.2: A 41 ASN : amide:sc= -1.72 K(o=-2.7,f=-7.2!) USER MOD Set 3.1: A 18 ASN :FLIP amide:sc= -0.0538 F(o=-1.8,f=0.1) USER MOD Set 3.2: A 24 THR OG1 : rot 149:sc= 0.153 USER MOD Set 4.1: A 8 THR OG1 : rot -118:sc= 0.132 USER MOD Set 4.2: A 10 SER OG : rot 180:sc= 0.108 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc=-0.00147 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 166:sc=-0.00623 (180deg=-0.108) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 CYS SG : rot -120:sc= -0.358 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= -2.2! USER MOD Single : A 17 LYS NZ :NH3+ 137:sc= 0.436 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc=-0.00572 (180deg=-0.0121) USER MOD Single : A 33 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.46) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN :FLIP amide:sc= -0.283 F(o=-1.5,f=-0.28) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.416 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -2.05 K(o=-2,f=-8.6!) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -13.044 1.823 -0.671 1.00 0.00 N ATOM 12 CA LYS A 2 -11.744 1.169 -0.752 1.00 0.00 C ATOM 13 C LYS A 2 -10.702 2.101 -1.362 1.00 0.00 C ATOM 14 O LYS A 2 -11.027 3.199 -1.816 1.00 0.00 O ATOM 15 CB LYS A 2 -11.846 -0.112 -1.585 1.00 0.00 C ATOM 16 CG LYS A 2 -12.606 -1.229 -0.890 1.00 0.00 C ATOM 17 CD LYS A 2 -12.284 -2.584 -1.499 1.00 0.00 C ATOM 18 CE LYS A 2 -10.871 -3.029 -1.152 1.00 0.00 C ATOM 19 NZ LYS A 2 -10.586 -4.404 -1.648 1.00 0.00 N ATOM 0 HA LYS A 2 -11.430 0.915 0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.337 0.117 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.842 -0.461 -1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.355 -1.237 0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.677 -1.042 -0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.998 -3.325 -1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.395 -2.533 -2.582 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.154 -2.331 -1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.735 -2.997 -0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.614 -4.671 -1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.254 -5.074 -1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.691 -4.429 -2.682 1.00 0.00 H new ATOM 33 N TYR A 3 -9.450 1.659 -1.369 1.00 0.00 N ATOM 34 CA TYR A 3 -8.360 2.455 -1.922 1.00 0.00 C ATOM 35 C TYR A 3 -7.347 1.568 -2.640 1.00 0.00 C ATOM 36 O TYR A 3 -6.688 0.730 -2.023 1.00 0.00 O ATOM 37 CB TYR A 3 -7.666 3.246 -0.813 1.00 0.00 C ATOM 38 CG TYR A 3 -8.624 3.949 0.121 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.369 5.040 -0.309 1.00 0.00 C ATOM 40 CD2 TYR A 3 -8.786 3.523 1.433 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.246 5.687 0.541 1.00 0.00 C ATOM 42 CE2 TYR A 3 -9.661 4.162 2.290 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.388 5.242 1.839 1.00 0.00 C ATOM 44 OH TYR A 3 -11.262 5.883 2.689 1.00 0.00 O ATOM 0 H TYR A 3 -9.164 0.753 -0.998 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.783 3.151 -2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.038 2.569 -0.234 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.005 3.985 -1.265 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.261 5.389 -1.325 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.218 2.677 1.790 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.816 6.535 0.191 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.774 3.817 3.307 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.003 6.262 2.171 1.00 0.00 H new ATOM 54 N THR A 4 -7.228 1.759 -3.951 1.00 0.00 N ATOM 55 CA THR A 4 -6.297 0.977 -4.755 1.00 0.00 C ATOM 56 C THR A 4 -5.061 1.794 -5.113 1.00 0.00 C ATOM 57 O THR A 4 -5.161 2.971 -5.456 1.00 0.00 O ATOM 58 CB THR A 4 -6.960 0.474 -6.051 1.00 0.00 C ATOM 59 OG1 THR A 4 -6.090 -0.446 -6.721 1.00 0.00 O ATOM 60 CG2 THR A 4 -7.288 1.635 -6.977 1.00 0.00 C ATOM 0 H THR A 4 -7.765 2.448 -4.478 1.00 0.00 H new ATOM 0 HA THR A 4 -6.000 0.119 -4.152 1.00 0.00 H new ATOM 0 HB THR A 4 -7.888 -0.032 -5.785 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.519 -0.763 -7.543 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.755 1.255 -7.885 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.973 2.318 -6.475 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.371 2.165 -7.235 1.00 0.00 H new ATOM 68 N GLY A 5 -3.895 1.160 -5.033 1.00 0.00 N ATOM 69 CA GLY A 5 -2.655 1.845 -5.353 1.00 0.00 C ATOM 70 C GLY A 5 -1.507 0.883 -5.588 1.00 0.00 C ATOM 71 O GLY A 5 -1.720 -0.277 -5.940 1.00 0.00 O ATOM 0 H GLY A 5 -3.786 0.185 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.801 2.457 -6.243 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.397 2.522 -4.539 1.00 0.00 H new ATOM 75 N LYS A 6 -0.284 1.366 -5.395 1.00 0.00 N ATOM 76 CA LYS A 6 0.904 0.544 -5.588 1.00 0.00 C ATOM 77 C LYS A 6 1.930 0.803 -4.490 1.00 0.00 C ATOM 78 O LYS A 6 1.651 1.511 -3.521 1.00 0.00 O ATOM 79 CB LYS A 6 1.525 0.823 -6.959 1.00 0.00 C ATOM 80 CG LYS A 6 0.505 0.929 -8.079 1.00 0.00 C ATOM 81 CD LYS A 6 1.178 1.119 -9.428 1.00 0.00 C ATOM 82 CE LYS A 6 1.659 -0.203 -10.004 1.00 0.00 C ATOM 83 NZ LYS A 6 0.529 -1.038 -10.497 1.00 0.00 N ATOM 0 H LYS A 6 -0.090 2.324 -5.105 1.00 0.00 H new ATOM 0 HA LYS A 6 0.603 -0.502 -5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.094 1.751 -6.908 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.232 0.028 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.108 0.028 -8.101 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.165 1.766 -7.884 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.479 1.586 -10.122 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.023 1.799 -9.321 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.353 -0.011 -10.823 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.210 -0.752 -9.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.899 -1.810 -11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.014 -1.439 -9.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.117 -0.450 -11.061 1.00 0.00 H new ATOM 97 N CYS A 7 3.117 0.229 -4.648 1.00 0.00 N ATOM 98 CA CYS A 7 4.186 0.400 -3.670 1.00 0.00 C ATOM 99 C CYS A 7 5.457 0.915 -4.337 1.00 0.00 C ATOM 100 O CYS A 7 5.471 1.200 -5.535 1.00 0.00 O ATOM 101 CB CYS A 7 4.469 -0.923 -2.958 1.00 0.00 C ATOM 102 SG CYS A 7 4.328 -0.837 -1.157 1.00 0.00 S ATOM 0 H CYS A 7 3.364 -0.359 -5.444 1.00 0.00 H new ATOM 0 HA CYS A 7 3.859 1.137 -2.936 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.777 -1.679 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.474 -1.255 -3.218 1.00 0.00 H new ATOM 0 HG CYS A 7 3.942 0.354 -0.808 1.00 0.00 H new ATOM 108 N THR A 8 6.524 1.034 -3.553 1.00 0.00 N ATOM 109 CA THR A 8 7.799 1.517 -4.067 1.00 0.00 C ATOM 110 C THR A 8 8.968 0.845 -3.356 1.00 0.00 C ATOM 111 O THR A 8 8.955 0.679 -2.137 1.00 0.00 O ATOM 112 CB THR A 8 7.927 3.044 -3.908 1.00 0.00 C ATOM 113 OG1 THR A 8 9.264 3.458 -4.210 1.00 0.00 O ATOM 114 CG2 THR A 8 7.563 3.473 -2.495 1.00 0.00 C ATOM 0 H THR A 8 6.530 0.802 -2.560 1.00 0.00 H new ATOM 0 HA THR A 8 7.828 1.265 -5.127 1.00 0.00 H new ATOM 0 HB THR A 8 7.235 3.519 -4.604 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.670 3.860 -3.414 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.661 4.555 -2.407 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.534 3.183 -2.280 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.232 2.989 -1.784 1.00 0.00 H new ATOM 122 N LYS A 9 9.981 0.460 -4.126 1.00 0.00 N ATOM 123 CA LYS A 9 11.160 -0.193 -3.571 1.00 0.00 C ATOM 124 C LYS A 9 11.768 0.643 -2.450 1.00 0.00 C ATOM 125 O LYS A 9 12.362 0.108 -1.516 1.00 0.00 O ATOM 126 CB LYS A 9 12.200 -0.431 -4.668 1.00 0.00 C ATOM 127 CG LYS A 9 11.687 -1.273 -5.822 1.00 0.00 C ATOM 128 CD LYS A 9 12.461 -0.999 -7.101 1.00 0.00 C ATOM 129 CE LYS A 9 13.944 -1.292 -6.928 1.00 0.00 C ATOM 130 NZ LYS A 9 14.757 -0.046 -6.899 1.00 0.00 N ATOM 0 H LYS A 9 10.008 0.589 -5.137 1.00 0.00 H new ATOM 0 HA LYS A 9 10.852 -1.153 -3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.536 0.532 -5.053 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.070 -0.921 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.768 -2.330 -5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.630 -1.064 -5.984 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.060 -1.611 -7.909 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.326 0.042 -7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.099 -1.848 -6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.286 -1.929 -7.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.761 -0.289 -6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.630 0.472 -7.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.449 0.551 -6.105 1.00 0.00 H new ATOM 144 N SER A 10 11.614 1.959 -2.551 1.00 0.00 N ATOM 145 CA SER A 10 12.150 2.871 -1.547 1.00 0.00 C ATOM 146 C SER A 10 11.550 2.581 -0.174 1.00 0.00 C ATOM 147 O SER A 10 12.145 2.898 0.856 1.00 0.00 O ATOM 148 CB SER A 10 11.870 4.322 -1.942 1.00 0.00 C ATOM 149 OG SER A 10 10.559 4.709 -1.567 1.00 0.00 O ATOM 0 H SER A 10 11.122 2.418 -3.318 1.00 0.00 H new ATOM 0 HA SER A 10 13.228 2.719 -1.493 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.597 4.979 -1.464 1.00 0.00 H new ATOM 0 HB3 SER A 10 11.993 4.439 -3.019 1.00 0.00 H new ATOM 0 HG SER A 10 10.405 5.641 -1.829 1.00 0.00 H new ATOM 155 N LYS A 11 10.367 1.976 -0.169 1.00 0.00 N ATOM 156 CA LYS A 11 9.684 1.641 1.074 1.00 0.00 C ATOM 157 C LYS A 11 8.405 0.857 0.799 1.00 0.00 C ATOM 158 O LYS A 11 7.589 1.254 -0.031 1.00 0.00 O ATOM 159 CB LYS A 11 9.355 2.913 1.859 1.00 0.00 C ATOM 160 CG LYS A 11 9.748 2.843 3.324 1.00 0.00 C ATOM 161 CD LYS A 11 8.598 2.350 4.187 1.00 0.00 C ATOM 162 CE LYS A 11 9.100 1.558 5.384 1.00 0.00 C ATOM 163 NZ LYS A 11 8.074 1.469 6.460 1.00 0.00 N ATOM 0 H LYS A 11 9.861 1.708 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 11 10.352 1.017 1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.864 3.758 1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.285 3.107 1.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.603 2.177 3.441 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.063 3.829 3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.010 3.200 4.533 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.934 1.726 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.379 0.554 5.064 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.001 2.028 5.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.455 0.922 7.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.826 2.426 6.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.224 0.997 6.091 1.00 0.00 H new ATOM 177 N ASN A 12 8.238 -0.259 1.501 1.00 0.00 N ATOM 178 CA ASN A 12 7.058 -1.100 1.333 1.00 0.00 C ATOM 179 C ASN A 12 5.860 -0.509 2.070 1.00 0.00 C ATOM 180 O ASN A 12 5.412 -1.053 3.079 1.00 0.00 O ATOM 181 CB ASN A 12 7.337 -2.516 1.840 1.00 0.00 C ATOM 182 CG ASN A 12 6.217 -3.481 1.504 1.00 0.00 C ATOM 183 OD1 ASN A 12 6.142 -3.999 0.390 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.340 -3.728 2.470 1.00 0.00 N ATOM 0 H ASN A 12 8.905 -0.602 2.192 1.00 0.00 H new ATOM 0 HA ASN A 12 6.822 -1.144 0.270 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.268 -2.878 1.404 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.479 -2.491 2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.565 -4.370 2.303 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.441 -3.276 3.379 1.00 0.00 H new ATOM 191 N GLU A 13 5.347 0.606 1.560 1.00 0.00 N ATOM 192 CA GLU A 13 4.202 1.269 2.171 1.00 0.00 C ATOM 193 C GLU A 13 3.099 1.508 1.143 1.00 0.00 C ATOM 194 O GLU A 13 3.370 1.876 -0.001 1.00 0.00 O ATOM 195 CB GLU A 13 4.628 2.599 2.795 1.00 0.00 C ATOM 196 CG GLU A 13 4.847 3.707 1.778 1.00 0.00 C ATOM 197 CD GLU A 13 5.255 5.018 2.423 1.00 0.00 C ATOM 198 OE1 GLU A 13 5.388 5.052 3.663 1.00 0.00 O ATOM 199 OE2 GLU A 13 5.442 6.009 1.686 1.00 0.00 O ATOM 0 H GLU A 13 5.706 1.069 0.725 1.00 0.00 H new ATOM 0 HA GLU A 13 3.812 0.617 2.953 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.867 2.917 3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.549 2.448 3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.617 3.399 1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.931 3.857 1.207 1.00 0.00 H new ATOM 206 N CYS A 14 1.855 1.295 1.559 1.00 0.00 N ATOM 207 CA CYS A 14 0.711 1.485 0.675 1.00 0.00 C ATOM 208 C CYS A 14 0.631 2.929 0.192 1.00 0.00 C ATOM 209 O CYS A 14 0.794 3.866 0.974 1.00 0.00 O ATOM 210 CB CYS A 14 -0.584 1.102 1.394 1.00 0.00 C ATOM 211 SG CYS A 14 -2.085 1.469 0.456 1.00 0.00 S ATOM 0 H CYS A 14 1.614 0.991 2.502 1.00 0.00 H new ATOM 0 HA CYS A 14 0.842 0.838 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.560 0.036 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.627 1.628 2.348 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.827 2.296 1.131 1.00 0.00 H new ATOM 217 N LYS A 15 0.380 3.102 -1.101 1.00 0.00 N ATOM 218 CA LYS A 15 0.278 4.432 -1.690 1.00 0.00 C ATOM 219 C LYS A 15 -1.071 4.620 -2.377 1.00 0.00 C ATOM 220 O LYS A 15 -1.256 4.213 -3.524 1.00 0.00 O ATOM 221 CB LYS A 15 1.411 4.655 -2.695 1.00 0.00 C ATOM 222 CG LYS A 15 1.228 5.896 -3.552 1.00 0.00 C ATOM 223 CD LYS A 15 2.447 6.159 -4.419 1.00 0.00 C ATOM 224 CE LYS A 15 2.303 5.523 -5.793 1.00 0.00 C ATOM 225 NZ LYS A 15 2.202 6.545 -6.870 1.00 0.00 N ATOM 0 H LYS A 15 0.243 2.337 -1.762 1.00 0.00 H new ATOM 0 HA LYS A 15 0.363 5.166 -0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.355 4.733 -2.155 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.486 3.783 -3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.349 5.776 -4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.043 6.758 -2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.592 7.234 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.336 5.766 -3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.159 4.876 -5.985 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.416 4.890 -5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.105 6.071 -7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.370 7.146 -6.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.060 7.133 -6.872 1.00 0.00 H new ATOM 239 N TYR A 16 -2.008 5.242 -1.670 1.00 0.00 N ATOM 240 CA TYR A 16 -3.339 5.485 -2.213 1.00 0.00 C ATOM 241 C TYR A 16 -3.720 6.957 -2.086 1.00 0.00 C ATOM 242 O TYR A 16 -2.969 7.759 -1.528 1.00 0.00 O ATOM 243 CB TYR A 16 -4.372 4.617 -1.492 1.00 0.00 C ATOM 244 CG TYR A 16 -4.683 5.084 -0.088 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.817 4.812 0.964 1.00 0.00 C ATOM 246 CD2 TYR A 16 -5.842 5.800 0.186 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.097 5.237 2.248 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.129 6.230 1.467 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.255 5.946 2.494 1.00 0.00 C ATOM 250 OH TYR A 16 -5.537 6.372 3.772 1.00 0.00 O ATOM 0 H TYR A 16 -1.870 5.587 -0.720 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.325 5.222 -3.271 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.293 4.605 -2.074 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.007 3.591 -1.452 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.909 4.259 0.774 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.530 6.024 -0.616 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.414 5.016 3.055 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.034 6.786 1.663 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.388 6.858 3.775 1.00 0.00 H new ATOM 260 N LYS A 17 -4.890 7.305 -2.607 1.00 0.00 N ATOM 261 CA LYS A 17 -5.375 8.680 -2.553 1.00 0.00 C ATOM 262 C LYS A 17 -6.716 8.757 -1.830 1.00 0.00 C ATOM 263 O LYS A 17 -7.648 8.024 -2.156 1.00 0.00 O ATOM 264 CB LYS A 17 -5.511 9.250 -3.967 1.00 0.00 C ATOM 265 CG LYS A 17 -4.257 9.946 -4.465 1.00 0.00 C ATOM 266 CD LYS A 17 -3.483 9.071 -5.439 1.00 0.00 C ATOM 267 CE LYS A 17 -1.982 9.216 -5.247 1.00 0.00 C ATOM 268 NZ LYS A 17 -1.363 10.045 -6.318 1.00 0.00 N ATOM 0 H LYS A 17 -5.522 6.654 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.649 9.273 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.764 8.442 -4.653 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.341 9.957 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.529 10.882 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.620 10.201 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.770 8.029 -5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.748 9.341 -6.461 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.782 9.669 -4.276 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.520 8.229 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.676 10.701 -5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.878 9.427 -6.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.103 10.587 -6.809 1.00 0.00 H new ATOM 282 N ASN A 18 -6.804 9.650 -0.851 1.00 0.00 N ATOM 283 CA ASN A 18 -8.033 9.822 -0.082 1.00 0.00 C ATOM 284 C ASN A 18 -8.572 11.241 -0.231 1.00 0.00 C ATOM 285 O ASN A 18 -7.881 12.130 -0.733 1.00 0.00 O ATOM 286 CB ASN A 18 -7.783 9.511 1.394 1.00 0.00 C ATOM 287 CG ASN A 18 -7.368 10.738 2.182 1.00 0.00 C ATOM 288 OD1 ASN A 18 -6.220 11.306 1.831 1.00 0.00 O flip ATOM 289 ND2 ASN A 18 -8.071 11.171 3.095 1.00 0.00 N flip ATOM 0 H ASN A 18 -6.041 10.266 -0.570 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.777 9.127 -0.471 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.688 9.090 1.832 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.006 8.751 1.476 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.946 10.703 3.331 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.779 11.998 3.616 1.00 0.00 H new ATOM 296 N ASP A 19 -9.807 11.448 0.210 1.00 0.00 N ATOM 297 CA ASP A 19 -10.439 12.761 0.128 1.00 0.00 C ATOM 298 C ASP A 19 -10.800 13.101 -1.314 1.00 0.00 C ATOM 299 O ASP A 19 -11.975 13.147 -1.676 1.00 0.00 O ATOM 300 CB ASP A 19 -9.512 13.833 0.703 1.00 0.00 C ATOM 301 CG ASP A 19 -10.265 15.072 1.144 1.00 0.00 C ATOM 302 OD1 ASP A 19 -11.495 14.982 1.339 1.00 0.00 O ATOM 303 OD2 ASP A 19 -9.623 16.133 1.295 1.00 0.00 O ATOM 0 H ASP A 19 -10.391 10.724 0.628 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.357 12.733 0.715 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.967 13.421 1.552 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.771 14.109 -0.047 1.00 0.00 H new ATOM 308 N ALA A 20 -9.780 13.340 -2.133 1.00 0.00 N ATOM 309 CA ALA A 20 -9.990 13.677 -3.536 1.00 0.00 C ATOM 310 C ALA A 20 -8.671 13.696 -4.298 1.00 0.00 C ATOM 311 O ALA A 20 -8.434 14.575 -5.126 1.00 0.00 O ATOM 312 CB ALA A 20 -10.692 15.021 -3.657 1.00 0.00 C ATOM 0 H ALA A 20 -8.801 13.306 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.624 12.908 -3.978 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.842 15.260 -4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.658 14.973 -3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.080 15.794 -3.193 1.00 0.00 H new ATOM 318 N GLY A 21 -7.813 12.720 -4.015 1.00 0.00 N ATOM 319 CA GLY A 21 -6.527 12.645 -4.682 1.00 0.00 C ATOM 320 C GLY A 21 -5.373 12.984 -3.759 1.00 0.00 C ATOM 321 O GLY A 21 -4.268 13.276 -4.215 1.00 0.00 O ATOM 0 H GLY A 21 -7.986 11.980 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.386 11.640 -5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.521 13.328 -5.531 1.00 0.00 H new ATOM 325 N LYS A 22 -5.631 12.949 -2.455 1.00 0.00 N ATOM 326 CA LYS A 22 -4.606 13.254 -1.464 1.00 0.00 C ATOM 327 C LYS A 22 -3.740 12.031 -1.181 1.00 0.00 C ATOM 328 O LYS A 22 -4.211 11.043 -0.617 1.00 0.00 O ATOM 329 CB LYS A 22 -5.253 13.746 -0.167 1.00 0.00 C ATOM 330 CG LYS A 22 -4.802 15.136 0.249 1.00 0.00 C ATOM 331 CD LYS A 22 -3.372 15.128 0.762 1.00 0.00 C ATOM 332 CE LYS A 22 -3.073 16.362 1.599 1.00 0.00 C ATOM 333 NZ LYS A 22 -1.627 16.465 1.939 1.00 0.00 N ATOM 0 H LYS A 22 -6.541 12.712 -2.061 1.00 0.00 H new ATOM 0 HA LYS A 22 -3.969 14.041 -1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.336 13.746 -0.288 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.022 13.043 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.881 15.815 -0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.466 15.518 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.204 14.232 1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.682 15.083 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.382 17.254 1.054 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.660 16.329 2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.465 17.319 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.337 15.626 2.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.068 16.522 1.064 1.00 0.00 H new ATOM 347 N ASP A 23 -2.473 12.105 -1.573 1.00 0.00 N ATOM 348 CA ASP A 23 -1.541 11.004 -1.360 1.00 0.00 C ATOM 349 C ASP A 23 -1.499 10.606 0.112 1.00 0.00 C ATOM 350 O ASP A 23 -1.228 11.433 0.984 1.00 0.00 O ATOM 351 CB ASP A 23 -0.140 11.394 -1.835 1.00 0.00 C ATOM 352 CG ASP A 23 -0.157 12.077 -3.188 1.00 0.00 C ATOM 353 OD1 ASP A 23 -0.495 13.278 -3.243 1.00 0.00 O ATOM 354 OD2 ASP A 23 0.167 11.410 -4.193 1.00 0.00 O ATOM 0 H ASP A 23 -2.068 12.916 -2.040 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.888 10.149 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.317 12.058 -1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 23 0.484 10.502 -1.889 1.00 0.00 H new ATOM 359 N THR A 24 -1.772 9.333 0.384 1.00 0.00 N ATOM 360 CA THR A 24 -1.768 8.826 1.749 1.00 0.00 C ATOM 361 C THR A 24 -0.977 7.526 1.851 1.00 0.00 C ATOM 362 O THR A 24 -0.975 6.715 0.924 1.00 0.00 O ATOM 363 CB THR A 24 -3.200 8.583 2.263 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.957 9.796 2.194 1.00 0.00 O ATOM 365 CG2 THR A 24 -3.183 8.071 3.695 1.00 0.00 C ATOM 0 H THR A 24 -1.999 8.635 -0.324 1.00 0.00 H new ATOM 0 HA THR A 24 -1.292 9.588 2.367 1.00 0.00 H new ATOM 0 HB THR A 24 -3.666 7.827 1.630 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.899 9.584 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.206 7.907 4.035 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.631 7.132 3.739 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.700 8.806 4.339 1.00 0.00 H new ATOM 373 N PHE A 25 -0.307 7.333 2.982 1.00 0.00 N ATOM 374 CA PHE A 25 0.489 6.131 3.204 1.00 0.00 C ATOM 375 C PHE A 25 0.348 5.645 4.644 1.00 0.00 C ATOM 376 O PHE A 25 -0.060 6.398 5.528 1.00 0.00 O ATOM 377 CB PHE A 25 1.961 6.402 2.886 1.00 0.00 C ATOM 378 CG PHE A 25 2.168 7.148 1.599 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.079 8.530 1.561 1.00 0.00 C ATOM 380 CD2 PHE A 25 2.453 6.467 0.427 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.269 9.218 0.378 1.00 0.00 C ATOM 382 CE2 PHE A 25 2.645 7.149 -0.759 1.00 0.00 C ATOM 383 CZ PHE A 25 2.554 8.527 -0.784 1.00 0.00 C ATOM 0 H PHE A 25 -0.299 7.993 3.759 1.00 0.00 H new ATOM 0 HA PHE A 25 0.119 5.351 2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.402 6.973 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.495 5.453 2.837 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.859 9.076 2.466 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.526 5.390 0.440 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.195 10.295 0.362 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.866 6.605 -1.666 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.705 9.063 -1.709 1.00 0.00 H new ATOM 393 N ILE A 26 0.688 4.381 4.870 1.00 0.00 N ATOM 394 CA ILE A 26 0.601 3.793 6.201 1.00 0.00 C ATOM 395 C ILE A 26 1.276 2.426 6.244 1.00 0.00 C ATOM 396 O ILE A 26 0.782 1.497 6.884 1.00 0.00 O ATOM 397 CB ILE A 26 -0.863 3.645 6.656 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.923 3.292 8.144 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.570 2.585 5.825 1.00 0.00 C ATOM 400 CD1 ILE A 26 -2.012 4.026 8.895 1.00 0.00 C ATOM 0 H ILE A 26 1.026 3.744 4.149 1.00 0.00 H new ATOM 0 HA ILE A 26 1.117 4.471 6.880 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.374 4.596 6.507 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.081 2.219 8.249 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.040 3.519 8.602 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.604 2.491 6.158 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.552 2.874 4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.062 1.628 5.947 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.996 3.727 9.943 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.844 5.100 8.821 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.982 3.780 8.462 1.00 0.00 H new ATOM 412 N LYS A 27 2.410 2.311 5.561 1.00 0.00 N ATOM 413 CA LYS A 27 3.156 1.058 5.522 1.00 0.00 C ATOM 414 C LYS A 27 2.282 -0.080 5.007 1.00 0.00 C ATOM 415 O LYS A 27 1.077 0.085 4.821 1.00 0.00 O ATOM 416 CB LYS A 27 3.690 0.716 6.915 1.00 0.00 C ATOM 417 CG LYS A 27 2.851 -0.314 7.652 1.00 0.00 C ATOM 418 CD LYS A 27 2.842 -0.057 9.150 1.00 0.00 C ATOM 419 CE LYS A 27 1.751 -0.856 9.845 1.00 0.00 C ATOM 420 NZ LYS A 27 0.490 -0.074 9.976 1.00 0.00 N ATOM 0 H LYS A 27 2.833 3.070 5.027 1.00 0.00 H new ATOM 0 HA LYS A 27 3.996 1.185 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.710 0.343 6.822 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.737 1.628 7.511 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.830 -0.292 7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.243 -1.312 7.455 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.812 -0.320 9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.691 1.006 9.337 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.555 -1.769 9.283 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.096 -1.158 10.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.229 -0.653 10.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.671 0.785 10.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.147 0.193 9.031 1.00 0.00 H new ATOM 434 N CYS A 28 2.897 -1.236 4.781 1.00 0.00 N ATOM 435 CA CYS A 28 2.174 -2.403 4.287 1.00 0.00 C ATOM 436 C CYS A 28 2.510 -3.640 5.114 1.00 0.00 C ATOM 437 O CYS A 28 3.607 -3.776 5.656 1.00 0.00 O ATOM 438 CB CYS A 28 2.509 -2.652 2.816 1.00 0.00 C ATOM 439 SG CYS A 28 1.235 -2.086 1.664 1.00 0.00 S ATOM 0 H CYS A 28 3.894 -1.390 4.932 1.00 0.00 H new ATOM 0 HA CYS A 28 1.106 -2.204 4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.447 -2.151 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.671 -3.720 2.667 1.00 0.00 H new ATOM 0 HG CYS A 28 0.875 -3.072 0.896 1.00 0.00 H new ATOM 445 N PRO A 29 1.543 -4.565 5.217 1.00 0.00 N ATOM 446 CA PRO A 29 1.712 -5.806 5.976 1.00 0.00 C ATOM 447 C PRO A 29 2.694 -6.764 5.311 1.00 0.00 C ATOM 448 O PRO A 29 2.295 -7.664 4.570 1.00 0.00 O ATOM 449 CB PRO A 29 0.305 -6.407 5.991 1.00 0.00 C ATOM 450 CG PRO A 29 -0.359 -5.847 4.781 1.00 0.00 C ATOM 451 CD PRO A 29 0.211 -4.468 4.597 1.00 0.00 C ATOM 0 HA PRO A 29 2.123 -5.623 6.969 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.339 -7.496 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.232 -6.134 6.899 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.166 -6.469 3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.440 -5.808 4.912 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.277 -4.198 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.404 -3.711 5.083 1.00 0.00 H new ATOM 459 N LYS A 30 3.980 -6.568 5.579 1.00 0.00 N ATOM 460 CA LYS A 30 5.020 -7.415 5.006 1.00 0.00 C ATOM 461 C LYS A 30 6.251 -7.447 5.906 1.00 0.00 C ATOM 462 O LYS A 30 7.342 -7.046 5.498 1.00 0.00 O ATOM 463 CB LYS A 30 5.406 -6.914 3.613 1.00 0.00 C ATOM 464 CG LYS A 30 4.355 -7.195 2.553 1.00 0.00 C ATOM 465 CD LYS A 30 4.098 -8.684 2.404 1.00 0.00 C ATOM 466 CE LYS A 30 3.251 -8.984 1.177 1.00 0.00 C ATOM 467 NZ LYS A 30 1.802 -8.753 1.433 1.00 0.00 N ATOM 0 H LYS A 30 4.328 -5.829 6.190 1.00 0.00 H new ATOM 0 HA LYS A 30 4.625 -8.427 4.923 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.585 -5.840 3.659 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.345 -7.381 3.315 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.426 -6.689 2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.681 -6.784 1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.048 -9.213 2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.594 -9.058 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.578 -8.356 0.348 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.406 -10.019 0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.262 -8.936 0.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.476 -9.394 2.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.655 -7.767 1.731 1.00 0.00 H new ATOM 481 N PHE A 31 6.070 -7.927 7.131 1.00 0.00 N ATOM 482 CA PHE A 31 7.167 -8.012 8.089 1.00 0.00 C ATOM 483 C PHE A 31 8.035 -9.238 7.815 1.00 0.00 C ATOM 484 O PHE A 31 7.753 -10.333 8.302 1.00 0.00 O ATOM 485 CB PHE A 31 6.622 -8.068 9.518 1.00 0.00 C ATOM 486 CG PHE A 31 5.604 -7.004 9.813 1.00 0.00 C ATOM 487 CD1 PHE A 31 6.002 -5.742 10.226 1.00 0.00 C ATOM 488 CD2 PHE A 31 4.251 -7.265 9.677 1.00 0.00 C ATOM 489 CE1 PHE A 31 5.067 -4.762 10.499 1.00 0.00 C ATOM 490 CE2 PHE A 31 3.311 -6.288 9.949 1.00 0.00 C ATOM 491 CZ PHE A 31 3.720 -5.035 10.359 1.00 0.00 C ATOM 0 H PHE A 31 5.174 -8.263 7.485 1.00 0.00 H new ATOM 0 HA PHE A 31 7.783 -7.120 7.978 1.00 0.00 H new ATOM 0 HB2 PHE A 31 6.173 -9.046 9.689 1.00 0.00 H new ATOM 0 HB3 PHE A 31 7.451 -7.971 10.219 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.054 -5.523 10.336 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.926 -8.243 9.355 1.00 0.00 H new ATOM 0 HE1 PHE A 31 5.389 -3.783 10.822 1.00 0.00 H new ATOM 0 HE2 PHE A 31 2.259 -6.505 9.841 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.988 -4.269 10.570 1.00 0.00 H new ATOM 501 N ASP A 32 9.090 -9.045 7.032 1.00 0.00 N ATOM 502 CA ASP A 32 9.999 -10.133 6.693 1.00 0.00 C ATOM 503 C ASP A 32 9.230 -11.340 6.164 1.00 0.00 C ATOM 504 O ASP A 32 8.953 -12.284 6.903 1.00 0.00 O ATOM 505 CB ASP A 32 10.827 -10.536 7.915 1.00 0.00 C ATOM 506 CG ASP A 32 12.225 -9.951 7.885 1.00 0.00 C ATOM 507 OD1 ASP A 32 13.132 -10.609 7.331 1.00 0.00 O ATOM 508 OD2 ASP A 32 12.414 -8.836 8.415 1.00 0.00 O ATOM 0 H ASP A 32 9.337 -8.145 6.620 1.00 0.00 H new ATOM 0 HA ASP A 32 10.670 -9.780 5.910 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.318 -10.206 8.820 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.892 -11.623 7.964 1.00 0.00 H new ATOM 513 N ASN A 33 8.887 -11.301 4.881 1.00 0.00 N ATOM 514 CA ASN A 33 8.148 -12.390 4.254 1.00 0.00 C ATOM 515 C ASN A 33 7.881 -12.090 2.782 1.00 0.00 C ATOM 516 O ASN A 33 7.875 -12.992 1.943 1.00 0.00 O ATOM 517 CB ASN A 33 6.825 -12.625 4.986 1.00 0.00 C ATOM 518 CG ASN A 33 5.843 -13.433 4.161 1.00 0.00 C ATOM 519 OD1 ASN A 33 6.148 -14.544 3.726 1.00 0.00 O ATOM 520 ND2 ASN A 33 4.656 -12.879 3.942 1.00 0.00 N ATOM 0 H ASN A 33 9.109 -10.527 4.255 1.00 0.00 H new ATOM 0 HA ASN A 33 8.756 -13.292 4.318 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.020 -13.144 5.925 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.378 -11.664 5.240 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.954 -13.377 3.394 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.446 -11.956 4.322 1.00 0.00 H new ATOM 527 N LYS A 34 7.660 -10.816 2.474 1.00 0.00 N ATOM 528 CA LYS A 34 7.394 -10.395 1.104 1.00 0.00 C ATOM 529 C LYS A 34 7.431 -8.874 0.985 1.00 0.00 C ATOM 530 O LYS A 34 6.409 -8.236 0.733 1.00 0.00 O ATOM 531 CB LYS A 34 6.033 -10.920 0.642 1.00 0.00 C ATOM 532 CG LYS A 34 6.119 -12.197 -0.176 1.00 0.00 C ATOM 533 CD LYS A 34 5.280 -13.308 0.433 1.00 0.00 C ATOM 534 CE LYS A 34 5.517 -14.635 -0.269 1.00 0.00 C ATOM 535 NZ LYS A 34 4.258 -15.414 -0.423 1.00 0.00 N ATOM 0 H LYS A 34 7.660 -10.057 3.156 1.00 0.00 H new ATOM 0 HA LYS A 34 8.173 -10.811 0.465 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.407 -11.100 1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.539 -10.151 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.781 -12.001 -1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.158 -12.519 -0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.520 -13.408 1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.224 -13.045 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.954 -14.453 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.240 -15.222 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.462 -16.312 -0.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.854 -15.610 0.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.577 -14.865 -0.986 1.00 0.00 H new ATOM 549 N LYS A 35 8.615 -8.300 1.168 1.00 0.00 N ATOM 550 CA LYS A 35 8.787 -6.855 1.078 1.00 0.00 C ATOM 551 C LYS A 35 8.823 -6.400 -0.377 1.00 0.00 C ATOM 552 O LYS A 35 9.181 -7.169 -1.269 1.00 0.00 O ATOM 553 CB LYS A 35 10.073 -6.429 1.789 1.00 0.00 C ATOM 554 CG LYS A 35 9.833 -5.595 3.036 1.00 0.00 C ATOM 555 CD LYS A 35 11.124 -4.993 3.562 1.00 0.00 C ATOM 556 CE LYS A 35 11.422 -5.463 4.978 1.00 0.00 C ATOM 557 NZ LYS A 35 12.266 -6.689 4.989 1.00 0.00 N ATOM 0 H LYS A 35 9.470 -8.814 1.380 1.00 0.00 H new ATOM 0 HA LYS A 35 7.935 -6.382 1.566 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.639 -7.320 2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.690 -5.859 1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.124 -4.798 2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.379 -6.216 3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.949 -5.268 2.905 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.053 -3.905 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.929 -4.668 5.525 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.486 -5.662 5.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.447 -6.977 5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.772 -7.455 4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.170 -6.492 4.514 1.00 0.00 H new ATOM 571 N CYS A 36 8.450 -5.147 -0.610 1.00 0.00 N ATOM 572 CA CYS A 36 8.439 -4.589 -1.957 1.00 0.00 C ATOM 573 C CYS A 36 9.775 -4.829 -2.655 1.00 0.00 C ATOM 574 O CYS A 36 10.830 -4.821 -2.020 1.00 0.00 O ATOM 575 CB CYS A 36 8.137 -3.091 -1.910 1.00 0.00 C ATOM 576 SG CYS A 36 8.033 -2.306 -3.535 1.00 0.00 S ATOM 0 H CYS A 36 8.151 -4.498 0.117 1.00 0.00 H new ATOM 0 HA CYS A 36 7.656 -5.091 -2.525 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.195 -2.938 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.912 -2.593 -1.327 1.00 0.00 H new ATOM 0 HG CYS A 36 6.960 -2.714 -4.146 1.00 0.00 H new ATOM 582 N THR A 37 9.722 -5.044 -3.965 1.00 0.00 N ATOM 583 CA THR A 37 10.926 -5.289 -4.750 1.00 0.00 C ATOM 584 C THR A 37 10.725 -4.887 -6.206 1.00 0.00 C ATOM 585 O THR A 37 11.176 -5.578 -7.120 1.00 0.00 O ATOM 586 CB THR A 37 11.343 -6.770 -4.690 1.00 0.00 C ATOM 587 OG1 THR A 37 10.193 -7.610 -4.842 1.00 0.00 O ATOM 588 CG2 THR A 37 12.036 -7.085 -3.373 1.00 0.00 C ATOM 0 H THR A 37 8.857 -5.054 -4.506 1.00 0.00 H new ATOM 0 HA THR A 37 11.717 -4.679 -4.314 1.00 0.00 H new ATOM 0 HB THR A 37 12.042 -6.960 -5.505 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.467 -8.550 -4.804 1.00 0.00 H new ATOM 0 HG21 THR A 37 12.321 -8.137 -3.354 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.927 -6.466 -3.274 1.00 0.00 H new ATOM 0 HG23 THR A 37 11.357 -6.878 -2.546 1.00 0.00 H new ATOM 596 N LYS A 38 10.047 -3.764 -6.417 1.00 0.00 N ATOM 597 CA LYS A 38 9.787 -3.268 -7.764 1.00 0.00 C ATOM 598 C LYS A 38 8.972 -1.980 -7.721 1.00 0.00 C ATOM 599 O LYS A 38 7.862 -1.954 -7.192 1.00 0.00 O ATOM 600 CB LYS A 38 9.047 -4.325 -8.585 1.00 0.00 C ATOM 601 CG LYS A 38 9.875 -4.906 -9.718 1.00 0.00 C ATOM 602 CD LYS A 38 9.593 -4.200 -11.034 1.00 0.00 C ATOM 603 CE LYS A 38 8.236 -4.592 -11.596 1.00 0.00 C ATOM 604 NZ LYS A 38 7.401 -3.399 -11.911 1.00 0.00 N ATOM 0 H LYS A 38 9.667 -3.180 -5.672 1.00 0.00 H new ATOM 0 HA LYS A 38 10.746 -3.055 -8.237 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.734 -5.133 -7.924 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.141 -3.883 -8.999 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.935 -4.819 -9.477 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.658 -5.969 -9.821 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.628 -3.121 -10.884 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.372 -4.447 -11.755 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.375 -5.187 -12.499 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.713 -5.222 -10.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.484 -3.708 -12.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.247 -2.844 -11.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.888 -2.811 -12.617 1.00 0.00 H new ATOM 618 N ASP A 39 9.531 -0.913 -8.282 1.00 0.00 N ATOM 619 CA ASP A 39 8.855 0.379 -8.310 1.00 0.00 C ATOM 620 C ASP A 39 7.427 0.233 -8.826 1.00 0.00 C ATOM 621 O ASP A 39 7.199 -0.303 -9.909 1.00 0.00 O ATOM 622 CB ASP A 39 9.629 1.365 -9.187 1.00 0.00 C ATOM 623 CG ASP A 39 8.734 2.430 -9.789 1.00 0.00 C ATOM 624 OD1 ASP A 39 8.200 2.201 -10.894 1.00 0.00 O ATOM 625 OD2 ASP A 39 8.568 3.494 -9.154 1.00 0.00 O ATOM 0 H ASP A 39 10.451 -0.917 -8.723 1.00 0.00 H new ATOM 0 HA ASP A 39 8.817 0.764 -7.291 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.407 1.843 -8.592 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.129 0.820 -9.987 1.00 0.00 H new ATOM 630 N ASN A 40 6.468 0.714 -8.040 1.00 0.00 N ATOM 631 CA ASN A 40 5.061 0.635 -8.417 1.00 0.00 C ATOM 632 C ASN A 40 4.645 -0.811 -8.668 1.00 0.00 C ATOM 633 O ASN A 40 4.373 -1.201 -9.804 1.00 0.00 O ATOM 634 CB ASN A 40 4.799 1.478 -9.668 1.00 0.00 C ATOM 635 CG ASN A 40 4.763 2.963 -9.366 1.00 0.00 C ATOM 636 OD1 ASN A 40 5.792 3.454 -8.685 1.00 0.00 O flip ATOM 637 ND2 ASN A 40 3.821 3.662 -9.741 1.00 0.00 N flip ATOM 0 H ASN A 40 6.639 1.162 -7.140 1.00 0.00 H new ATOM 0 HA ASN A 40 4.467 1.027 -7.592 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.576 1.279 -10.406 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.851 1.177 -10.114 1.00 0.00 H new ATOM 0 HD21 ASN A 40 3.051 3.243 -10.262 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.811 4.660 -9.531 1.00 0.00 H new ATOM 644 N ASN A 41 4.596 -1.601 -7.601 1.00 0.00 N ATOM 645 CA ASN A 41 4.213 -3.004 -7.705 1.00 0.00 C ATOM 646 C ASN A 41 2.695 -3.156 -7.693 1.00 0.00 C ATOM 647 O ASN A 41 2.066 -3.305 -8.741 1.00 0.00 O ATOM 648 CB ASN A 41 4.827 -3.808 -6.558 1.00 0.00 C ATOM 649 CG ASN A 41 6.065 -4.573 -6.984 1.00 0.00 C ATOM 650 OD1 ASN A 41 6.238 -4.891 -8.161 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.936 -4.870 -6.026 1.00 0.00 N ATOM 0 H ASN A 41 4.817 -1.293 -6.654 1.00 0.00 H new ATOM 0 HA ASN A 41 4.591 -3.389 -8.652 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.084 -3.133 -5.742 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.086 -4.508 -6.172 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.789 -5.381 -6.253 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.752 -4.587 -5.064 1.00 0.00 H new ATOM 658 N LYS A 42 2.111 -3.116 -6.500 1.00 0.00 N ATOM 659 CA LYS A 42 0.667 -3.248 -6.350 1.00 0.00 C ATOM 660 C LYS A 42 0.263 -3.160 -4.882 1.00 0.00 C ATOM 661 O LYS A 42 0.975 -3.645 -4.002 1.00 0.00 O ATOM 662 CB LYS A 42 0.190 -4.575 -6.942 1.00 0.00 C ATOM 663 CG LYS A 42 -1.249 -4.914 -6.595 1.00 0.00 C ATOM 664 CD LYS A 42 -1.849 -5.890 -7.593 1.00 0.00 C ATOM 665 CE LYS A 42 -2.440 -5.166 -8.793 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.875 -5.509 -8.996 1.00 0.00 N ATOM 0 H LYS A 42 2.616 -2.993 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 42 0.195 -2.427 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.294 -4.538 -8.026 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.839 -5.376 -6.587 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.291 -5.344 -5.594 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.844 -4.001 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.081 -6.587 -7.929 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.624 -6.481 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.340 -4.090 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.875 -5.425 -9.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.241 -4.996 -9.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.968 -6.533 -9.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -4.419 -5.239 -8.152 1.00 0.00 H new ATOM 680 N CYS A 43 -0.883 -2.541 -4.624 1.00 0.00 N ATOM 681 CA CYS A 43 -1.383 -2.391 -3.262 1.00 0.00 C ATOM 682 C CYS A 43 -2.907 -2.329 -3.245 1.00 0.00 C ATOM 683 O CYS A 43 -3.552 -2.346 -4.294 1.00 0.00 O ATOM 684 CB CYS A 43 -0.801 -1.132 -2.619 1.00 0.00 C ATOM 685 SG CYS A 43 0.851 -1.355 -1.918 1.00 0.00 S ATOM 0 H CYS A 43 -1.484 -2.134 -5.341 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.068 -3.262 -2.688 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.762 -0.340 -3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.475 -0.794 -1.832 1.00 0.00 H new ATOM 0 HG CYS A 43 0.753 -1.601 -0.645 1.00 0.00 H new ATOM 691 N THR A 44 -3.477 -2.256 -2.046 1.00 0.00 N ATOM 692 CA THR A 44 -4.925 -2.194 -1.892 1.00 0.00 C ATOM 693 C THR A 44 -5.317 -2.076 -0.423 1.00 0.00 C ATOM 694 O THR A 44 -4.655 -2.633 0.453 1.00 0.00 O ATOM 695 CB THR A 44 -5.608 -3.436 -2.495 1.00 0.00 C ATOM 696 OG1 THR A 44 -4.639 -4.464 -2.729 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.311 -3.087 -3.799 1.00 0.00 C ATOM 0 H THR A 44 -2.958 -2.238 -1.168 1.00 0.00 H new ATOM 0 HA THR A 44 -5.262 -1.307 -2.428 1.00 0.00 H new ATOM 0 HB THR A 44 -6.352 -3.795 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.082 -5.250 -3.111 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.786 -3.979 -4.206 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.069 -2.326 -3.612 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.582 -2.705 -4.514 1.00 0.00 H new ATOM 705 N VAL A 45 -6.398 -1.348 -0.161 1.00 0.00 N ATOM 706 CA VAL A 45 -6.879 -1.159 1.203 1.00 0.00 C ATOM 707 C VAL A 45 -8.399 -1.040 1.237 1.00 0.00 C ATOM 708 O VAL A 45 -9.005 -0.441 0.349 1.00 0.00 O ATOM 709 CB VAL A 45 -6.262 0.098 1.846 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.857 0.339 3.225 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.748 -0.033 1.924 1.00 0.00 C ATOM 0 H VAL A 45 -6.957 -0.880 -0.874 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.573 -2.037 1.772 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.497 0.959 1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.409 1.231 3.664 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.934 0.480 3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.654 -0.520 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.328 0.863 2.381 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.489 -0.903 2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.341 -0.153 0.920 1.00 0.00 H new ATOM 721 N ASP A 46 -9.007 -1.614 2.269 1.00 0.00 N ATOM 722 CA ASP A 46 -10.458 -1.572 2.421 1.00 0.00 C ATOM 723 C ASP A 46 -10.853 -0.730 3.630 1.00 0.00 C ATOM 724 O ASP A 46 -10.313 -0.901 4.724 1.00 0.00 O ATOM 725 CB ASP A 46 -11.018 -2.988 2.565 1.00 0.00 C ATOM 726 CG ASP A 46 -12.515 -3.044 2.335 1.00 0.00 C ATOM 727 OD1 ASP A 46 -13.211 -2.077 2.712 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.992 -4.054 1.775 1.00 0.00 O ATOM 0 H ASP A 46 -8.519 -2.114 3.012 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.880 -1.112 1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.519 -3.647 1.854 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.792 -3.365 3.562 1.00 0.00 H new ATOM 733 N THR A 47 -11.798 0.182 3.426 1.00 0.00 N ATOM 734 CA THR A 47 -12.264 1.053 4.499 1.00 0.00 C ATOM 735 C THR A 47 -12.958 0.252 5.594 1.00 0.00 C ATOM 736 O THR A 47 -13.166 0.748 6.701 1.00 0.00 O ATOM 737 CB THR A 47 -13.234 2.126 3.969 1.00 0.00 C ATOM 738 OG1 THR A 47 -14.409 1.504 3.437 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.570 2.972 2.893 1.00 0.00 C ATOM 0 H THR A 47 -12.256 0.337 2.528 1.00 0.00 H new ATOM 0 HA THR A 47 -11.384 1.543 4.914 1.00 0.00 H new ATOM 0 HB THR A 47 -13.511 2.775 4.799 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.021 2.193 3.104 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.274 3.723 2.534 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.693 3.467 3.309 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.267 2.333 2.064 1.00 0.00 H new ATOM 747 N TYR A 48 -13.313 -0.988 5.279 1.00 0.00 N ATOM 748 CA TYR A 48 -13.987 -1.857 6.237 1.00 0.00 C ATOM 749 C TYR A 48 -13.221 -1.911 7.556 1.00 0.00 C ATOM 750 O TYR A 48 -13.762 -1.595 8.614 1.00 0.00 O ATOM 751 CB TYR A 48 -14.134 -3.267 5.662 1.00 0.00 C ATOM 752 CG TYR A 48 -14.692 -4.267 6.650 1.00 0.00 C ATOM 753 CD1 TYR A 48 -16.038 -4.256 6.995 1.00 0.00 C ATOM 754 CD2 TYR A 48 -13.874 -5.226 7.235 1.00 0.00 C ATOM 755 CE1 TYR A 48 -16.552 -5.168 7.897 1.00 0.00 C ATOM 756 CE2 TYR A 48 -14.380 -6.142 8.137 1.00 0.00 C ATOM 757 CZ TYR A 48 -15.719 -6.109 8.464 1.00 0.00 C ATOM 758 OH TYR A 48 -16.227 -7.020 9.362 1.00 0.00 O ATOM 0 H TYR A 48 -13.146 -1.415 4.368 1.00 0.00 H new ATOM 0 HA TYR A 48 -14.978 -1.445 6.429 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -14.786 -3.229 4.789 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.160 -3.614 5.318 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -16.694 -3.522 6.550 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -12.825 -5.256 6.980 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -17.600 -5.144 8.156 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.730 -6.880 8.584 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.509 -7.614 9.667 1.00 0.00 H new ATOM 768 N ASN A 49 -11.956 -2.311 7.481 1.00 0.00 N ATOM 769 CA ASN A 49 -11.114 -2.406 8.668 1.00 0.00 C ATOM 770 C ASN A 49 -9.646 -2.187 8.313 1.00 0.00 C ATOM 771 O ASN A 49 -8.761 -2.853 8.848 1.00 0.00 O ATOM 772 CB ASN A 49 -11.289 -3.772 9.336 1.00 0.00 C ATOM 773 CG ASN A 49 -10.752 -4.906 8.484 1.00 0.00 C ATOM 774 OD1 ASN A 49 -10.403 -4.710 7.319 1.00 0.00 O ATOM 775 ND2 ASN A 49 -10.686 -6.100 9.061 1.00 0.00 N ATOM 0 H ASN A 49 -11.492 -2.574 6.612 1.00 0.00 H new ATOM 0 HA ASN A 49 -11.422 -1.626 9.364 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -10.777 -3.771 10.299 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -12.347 -3.942 9.537 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.335 -6.901 8.536 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.986 -6.216 10.029 1.00 0.00 H new ATOM 782 N ASN A 50 -9.396 -1.247 7.407 1.00 0.00 N ATOM 783 CA ASN A 50 -8.036 -0.939 6.980 1.00 0.00 C ATOM 784 C ASN A 50 -7.292 -2.208 6.576 1.00 0.00 C ATOM 785 O ASN A 50 -6.149 -2.424 6.977 1.00 0.00 O ATOM 786 CB ASN A 50 -7.278 -0.224 8.101 1.00 0.00 C ATOM 787 CG ASN A 50 -6.203 0.705 7.569 1.00 0.00 C ATOM 788 OD1 ASN A 50 -5.011 0.421 7.682 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.623 1.822 6.986 1.00 0.00 N ATOM 0 H ASN A 50 -10.117 -0.686 6.955 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.094 -0.282 6.112 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -7.982 0.348 8.705 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -6.822 -0.965 8.758 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.947 2.486 6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -7.622 2.016 6.915 1.00 0.00 H new ATOM 796 N ALA A 51 -7.950 -3.044 5.780 1.00 0.00 N ATOM 797 CA ALA A 51 -7.351 -4.290 5.319 1.00 0.00 C ATOM 798 C ALA A 51 -6.401 -4.045 4.151 1.00 0.00 C ATOM 799 O ALA A 51 -6.829 -3.954 3.000 1.00 0.00 O ATOM 800 CB ALA A 51 -8.434 -5.283 4.922 1.00 0.00 C ATOM 0 H ALA A 51 -8.898 -2.881 5.441 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.772 -4.711 6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.971 -6.209 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.070 -5.492 5.783 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.038 -4.861 4.119 1.00 0.00 H new ATOM 806 N VAL A 52 -5.112 -3.936 4.455 1.00 0.00 N ATOM 807 CA VAL A 52 -4.102 -3.700 3.429 1.00 0.00 C ATOM 808 C VAL A 52 -3.743 -4.993 2.704 1.00 0.00 C ATOM 809 O VAL A 52 -3.816 -6.080 3.278 1.00 0.00 O ATOM 810 CB VAL A 52 -2.823 -3.090 4.032 1.00 0.00 C ATOM 811 CG1 VAL A 52 -1.864 -2.665 2.930 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.166 -1.914 4.934 1.00 0.00 C ATOM 0 H VAL A 52 -4.742 -4.007 5.403 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.531 -2.995 2.717 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.330 -3.850 4.638 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.966 -2.236 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.593 -3.533 2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.346 -1.921 2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.250 -1.496 5.351 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.683 -1.149 4.354 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.812 -2.253 5.744 1.00 0.00 H new ATOM 822 N ASP A 53 -3.356 -4.867 1.440 1.00 0.00 N ATOM 823 CA ASP A 53 -2.983 -6.025 0.635 1.00 0.00 C ATOM 824 C ASP A 53 -1.883 -5.665 -0.358 1.00 0.00 C ATOM 825 O ASP A 53 -2.161 -5.239 -1.479 1.00 0.00 O ATOM 826 CB ASP A 53 -4.204 -6.567 -0.110 1.00 0.00 C ATOM 827 CG ASP A 53 -4.989 -7.567 0.715 1.00 0.00 C ATOM 828 OD1 ASP A 53 -4.610 -8.758 0.726 1.00 0.00 O ATOM 829 OD2 ASP A 53 -5.982 -7.160 1.352 1.00 0.00 O ATOM 0 H ASP A 53 -3.292 -3.975 0.950 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.603 -6.797 1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.855 -5.738 -0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.880 -7.040 -1.037 1.00 0.00 H new ATOM 834 N CYS A 54 -0.635 -5.838 0.061 1.00 0.00 N ATOM 835 CA CYS A 54 0.508 -5.531 -0.791 1.00 0.00 C ATOM 836 C CYS A 54 0.518 -6.422 -2.029 1.00 0.00 C ATOM 837 O CYS A 54 -0.333 -7.297 -2.183 1.00 0.00 O ATOM 838 CB CYS A 54 1.813 -5.704 -0.012 1.00 0.00 C ATOM 839 SG CYS A 54 3.054 -4.437 -0.361 1.00 0.00 S ATOM 0 H CYS A 54 -0.389 -6.189 0.986 1.00 0.00 H new ATOM 0 HA CYS A 54 0.421 -4.493 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.591 -5.695 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.234 -6.683 -0.242 1.00 0.00 H new ATOM 0 HG CYS A 54 2.718 -3.327 0.227 1.00 0.00 H new ATOM 845 N ASP A 55 1.486 -6.191 -2.909 1.00 0.00 N ATOM 846 CA ASP A 55 1.608 -6.972 -4.135 1.00 0.00 C ATOM 847 C ASP A 55 1.959 -8.423 -3.822 1.00 0.00 C ATOM 848 O ASP A 55 2.354 -8.749 -2.701 1.00 0.00 O ATOM 849 CB ASP A 55 2.671 -6.363 -5.049 1.00 0.00 C ATOM 850 CG ASP A 55 2.862 -7.159 -6.326 1.00 0.00 C ATOM 851 OD1 ASP A 55 1.980 -7.983 -6.648 1.00 0.00 O ATOM 852 OD2 ASP A 55 3.892 -6.958 -7.002 1.00 0.00 O ATOM 0 H ASP A 55 2.198 -5.469 -2.796 1.00 0.00 H new ATOM 0 HA ASP A 55 0.646 -6.952 -4.647 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.388 -5.341 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.619 -6.308 -4.513 1.00 0.00 H new