USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.29 USER MOD Single : A 1 GLY N :NH3+ 174:sc= -2.38! (180deg=-2.39!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 18 ASN : amide:sc= 0.367 X(o=0.37,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : B 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -1.08 K(o=-1.1,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0.13) USER MOD Single : B 5 HIS : no HD1:sc= -0.381 X(o=-0.38,f=-0.013) USER MOD Single : B 9 SER OG : rot 67:sc= 0.896 USER MOD Single : B 26 TYR OH : rot -44:sc= 0.12 USER MOD Single : B 29 LYS NZ :NH3+ -134:sc= -0.0736 (180deg=-0.731) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.041 8.821 8.085 1.00 0.00 N ATOM 2 CA GLY A 1 -1.954 7.891 8.506 1.00 0.00 C ATOM 3 C GLY A 1 -1.926 6.683 7.570 1.00 0.00 C ATOM 4 O GLY A 1 -1.995 5.550 8.002 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.127 9.591 8.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.814 9.220 7.152 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.940 8.302 8.030 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.993 8.404 8.484 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.117 7.565 9.533 1.00 0.00 H new ATOM 10 N ILE A 2 -1.825 6.912 6.288 1.00 0.00 N ATOM 11 CA ILE A 2 -1.794 5.771 5.332 1.00 0.00 C ATOM 12 C ILE A 2 -1.052 6.179 4.057 1.00 0.00 C ATOM 13 O ILE A 2 -1.387 5.759 2.970 1.00 0.00 O ATOM 14 CB ILE A 2 -3.227 5.351 4.991 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.207 4.022 4.227 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.884 6.426 4.126 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.059 2.865 5.217 1.00 0.00 C ATOM 0 H ILE A 2 -1.763 7.838 5.864 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.272 4.931 5.790 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.795 5.230 5.913 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.126 3.907 3.652 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.382 4.013 3.515 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.904 6.126 3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.903 7.370 4.671 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.314 6.550 3.205 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.045 1.920 4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.128 2.978 5.772 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.899 2.871 5.912 1.00 0.00 H new ATOM 29 N GLY A 3 -0.032 6.982 4.181 1.00 0.00 N ATOM 30 CA GLY A 3 0.742 7.390 2.974 1.00 0.00 C ATOM 31 C GLY A 3 1.915 6.435 2.815 1.00 0.00 C ATOM 32 O GLY A 3 1.981 5.668 1.878 1.00 0.00 O ATOM 0 H GLY A 3 0.299 7.373 5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.107 7.363 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.098 8.415 3.079 1.00 0.00 H new ATOM 36 N GLU A 4 2.839 6.467 3.729 1.00 0.00 N ATOM 37 CA GLU A 4 4.000 5.552 3.643 1.00 0.00 C ATOM 38 C GLU A 4 4.666 5.465 5.027 1.00 0.00 C ATOM 39 O GLU A 4 5.829 5.137 5.149 1.00 0.00 O ATOM 40 CB GLU A 4 4.962 6.072 2.564 1.00 0.00 C ATOM 41 CG GLU A 4 6.153 6.759 3.207 1.00 0.00 C ATOM 42 CD GLU A 4 6.752 7.778 2.236 1.00 0.00 C ATOM 43 OE1 GLU A 4 6.275 7.848 1.117 1.00 0.00 O ATOM 44 OE2 GLU A 4 7.676 8.469 2.630 1.00 0.00 O ATOM 0 H GLU A 4 2.838 7.092 4.535 1.00 0.00 H new ATOM 0 HA GLU A 4 3.693 4.546 3.358 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.303 5.245 1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.441 6.770 1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.844 7.257 4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.905 6.020 3.482 1.00 0.00 H new ATOM 51 N GLN A 5 3.926 5.754 6.068 1.00 0.00 N ATOM 52 CA GLN A 5 4.503 5.690 7.440 1.00 0.00 C ATOM 53 C GLN A 5 5.356 4.431 7.566 1.00 0.00 C ATOM 54 O GLN A 5 6.492 4.473 7.993 1.00 0.00 O ATOM 55 CB GLN A 5 3.373 5.637 8.470 1.00 0.00 C ATOM 56 CG GLN A 5 2.811 7.042 8.692 1.00 0.00 C ATOM 57 CD GLN A 5 1.966 7.056 9.967 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.427 7.473 11.012 1.00 0.00 O ATOM 59 NE2 GLN A 5 0.739 6.612 9.927 1.00 0.00 N ATOM 0 H GLN A 5 2.946 6.032 6.024 1.00 0.00 H new ATOM 0 HA GLN A 5 5.116 6.573 7.619 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.584 4.970 8.124 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.744 5.231 9.411 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.625 7.762 8.774 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.205 7.342 7.837 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.352 6.262 9.051 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.168 6.615 10.772 1.00 0.00 H new ATOM 68 N CYS A 6 4.811 3.308 7.192 1.00 0.00 N ATOM 69 CA CYS A 6 5.582 2.039 7.280 1.00 0.00 C ATOM 70 C CYS A 6 6.934 2.219 6.584 1.00 0.00 C ATOM 71 O CYS A 6 7.003 2.600 5.434 1.00 0.00 O ATOM 72 CB CYS A 6 4.792 0.929 6.591 1.00 0.00 C ATOM 73 SG CYS A 6 5.727 -0.616 6.678 1.00 0.00 S ATOM 0 H CYS A 6 3.863 3.215 6.828 1.00 0.00 H new ATOM 0 HA CYS A 6 5.747 1.775 8.325 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.821 0.807 7.071 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.602 1.194 5.551 1.00 0.00 H new ATOM 78 N CYS A 7 8.012 1.955 7.271 1.00 0.00 N ATOM 79 CA CYS A 7 9.352 2.121 6.637 1.00 0.00 C ATOM 80 C CYS A 7 10.358 1.161 7.278 1.00 0.00 C ATOM 81 O CYS A 7 11.227 0.631 6.614 1.00 0.00 O ATOM 82 CB CYS A 7 9.828 3.561 6.830 1.00 0.00 C ATOM 83 SG CYS A 7 11.216 3.892 5.717 1.00 0.00 S ATOM 0 H CYS A 7 8.024 1.633 8.239 1.00 0.00 H new ATOM 0 HA CYS A 7 9.275 1.898 5.573 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.012 4.255 6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.132 3.719 7.865 1.00 0.00 H new ATOM 88 N THR A 8 10.257 0.939 8.561 1.00 0.00 N ATOM 89 CA THR A 8 11.215 0.020 9.238 1.00 0.00 C ATOM 90 C THR A 8 11.440 -1.223 8.372 1.00 0.00 C ATOM 91 O THR A 8 12.478 -1.851 8.431 1.00 0.00 O ATOM 92 CB THR A 8 10.651 -0.404 10.597 1.00 0.00 C ATOM 93 OG1 THR A 8 9.580 -1.317 10.402 1.00 0.00 O ATOM 94 CG2 THR A 8 10.144 0.828 11.351 1.00 0.00 C ATOM 0 H THR A 8 9.552 1.355 9.169 1.00 0.00 H new ATOM 0 HA THR A 8 12.163 0.538 9.383 1.00 0.00 H new ATOM 0 HB THR A 8 11.436 -0.885 11.180 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.220 -1.590 11.272 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.743 0.523 12.318 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.967 1.526 11.503 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.360 1.313 10.770 1.00 0.00 H new ATOM 102 N SER A 9 10.476 -1.579 7.568 1.00 0.00 N ATOM 103 CA SER A 9 10.630 -2.782 6.699 1.00 0.00 C ATOM 104 C SER A 9 9.333 -3.010 5.922 1.00 0.00 C ATOM 105 O SER A 9 8.654 -2.077 5.541 1.00 0.00 O ATOM 106 CB SER A 9 10.920 -4.008 7.565 1.00 0.00 C ATOM 107 OG SER A 9 9.722 -4.414 8.217 1.00 0.00 O ATOM 0 H SER A 9 9.587 -1.088 7.475 1.00 0.00 H new ATOM 0 HA SER A 9 11.455 -2.625 6.005 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.306 -4.820 6.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.688 -3.774 8.302 1.00 0.00 H new ATOM 0 HG SER A 9 9.902 -5.201 8.772 1.00 0.00 H new ATOM 113 N ILE A 10 8.977 -4.244 5.691 1.00 0.00 N ATOM 114 CA ILE A 10 7.719 -4.528 4.949 1.00 0.00 C ATOM 115 C ILE A 10 6.606 -4.847 5.951 1.00 0.00 C ATOM 116 O ILE A 10 6.505 -5.951 6.448 1.00 0.00 O ATOM 117 CB ILE A 10 7.929 -5.728 4.024 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.065 -5.427 3.043 1.00 0.00 C ATOM 119 CG2 ILE A 10 6.643 -6.000 3.244 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.236 -6.607 2.085 1.00 0.00 C ATOM 0 H ILE A 10 9.504 -5.067 5.984 1.00 0.00 H new ATOM 0 HA ILE A 10 7.441 -3.658 4.354 1.00 0.00 H new ATOM 0 HB ILE A 10 8.187 -6.604 4.620 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.845 -4.518 2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.992 -5.249 3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.791 -6.855 2.584 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.833 -6.216 3.941 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.386 -5.123 2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.045 -6.394 1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.475 -7.506 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.310 -6.764 1.532 1.00 0.00 H new ATOM 132 N CYS A 11 5.773 -3.890 6.256 1.00 0.00 N ATOM 133 CA CYS A 11 4.673 -4.142 7.229 1.00 0.00 C ATOM 134 C CYS A 11 3.769 -5.257 6.705 1.00 0.00 C ATOM 135 O CYS A 11 3.567 -5.397 5.515 1.00 0.00 O ATOM 136 CB CYS A 11 3.852 -2.864 7.414 1.00 0.00 C ATOM 137 SG CYS A 11 4.876 -1.608 8.218 1.00 0.00 S ATOM 0 H CYS A 11 5.807 -2.945 5.874 1.00 0.00 H new ATOM 0 HA CYS A 11 5.099 -4.442 8.186 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.501 -2.500 6.448 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.968 -3.070 8.017 1.00 0.00 H new ATOM 142 N SER A 12 3.221 -6.052 7.583 1.00 0.00 N ATOM 143 CA SER A 12 2.329 -7.155 7.132 1.00 0.00 C ATOM 144 C SER A 12 1.124 -6.560 6.402 1.00 0.00 C ATOM 145 O SER A 12 0.719 -5.444 6.662 1.00 0.00 O ATOM 146 CB SER A 12 1.847 -7.953 8.342 1.00 0.00 C ATOM 147 OG SER A 12 1.475 -7.056 9.379 1.00 0.00 O ATOM 0 H SER A 12 3.353 -5.985 8.592 1.00 0.00 H new ATOM 0 HA SER A 12 2.877 -7.816 6.460 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.998 -8.578 8.065 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.635 -8.621 8.689 1.00 0.00 H new ATOM 0 HG SER A 12 1.164 -7.565 10.156 1.00 0.00 H new ATOM 153 N LEU A 13 0.551 -7.291 5.488 1.00 0.00 N ATOM 154 CA LEU A 13 -0.622 -6.760 4.742 1.00 0.00 C ATOM 155 C LEU A 13 -1.893 -6.954 5.572 1.00 0.00 C ATOM 156 O LEU A 13 -2.807 -6.154 5.519 1.00 0.00 O ATOM 157 CB LEU A 13 -0.760 -7.499 3.414 1.00 0.00 C ATOM 158 CG LEU A 13 -0.274 -6.595 2.282 1.00 0.00 C ATOM 159 CD1 LEU A 13 -1.276 -5.459 2.073 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.092 -6.008 2.648 1.00 0.00 C ATOM 0 H LEU A 13 0.844 -8.232 5.226 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.476 -5.697 4.551 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.178 -8.420 3.435 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.799 -7.782 3.248 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.186 -7.177 1.364 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.931 -4.813 1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.249 -5.875 1.813 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.363 -4.877 2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.439 -5.363 1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.004 -5.426 3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.807 -6.817 2.799 1.00 0.00 H new ATOM 172 N TYR A 14 -1.960 -8.006 6.340 1.00 0.00 N ATOM 173 CA TYR A 14 -3.172 -8.241 7.173 1.00 0.00 C ATOM 174 C TYR A 14 -3.542 -6.955 7.916 1.00 0.00 C ATOM 175 O TYR A 14 -4.695 -6.587 8.005 1.00 0.00 O ATOM 176 CB TYR A 14 -2.892 -9.351 8.182 1.00 0.00 C ATOM 177 CG TYR A 14 -3.207 -10.688 7.558 1.00 0.00 C ATOM 178 CD1 TYR A 14 -2.228 -11.369 6.825 1.00 0.00 C ATOM 179 CD2 TYR A 14 -4.481 -11.247 7.711 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.522 -12.606 6.247 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.775 -12.485 7.133 1.00 0.00 C ATOM 182 CZ TYR A 14 -3.797 -13.166 6.399 1.00 0.00 C ATOM 183 OH TYR A 14 -4.087 -14.387 5.828 1.00 0.00 O ATOM 0 H TYR A 14 -1.229 -8.712 6.427 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.000 -8.538 6.529 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.848 -9.320 8.493 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.496 -9.204 9.077 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.245 -10.938 6.706 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.237 -10.722 8.276 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.766 -13.131 5.682 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.758 -12.917 7.253 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.014 -14.631 6.030 1.00 0.00 H new ATOM 193 N GLN A 15 -2.569 -6.269 8.451 1.00 0.00 N ATOM 194 CA GLN A 15 -2.857 -5.011 9.183 1.00 0.00 C ATOM 195 C GLN A 15 -3.409 -3.968 8.211 1.00 0.00 C ATOM 196 O GLN A 15 -4.284 -3.194 8.543 1.00 0.00 O ATOM 197 CB GLN A 15 -1.555 -4.501 9.796 1.00 0.00 C ATOM 198 CG GLN A 15 -1.497 -4.890 11.272 1.00 0.00 C ATOM 199 CD GLN A 15 -0.262 -4.257 11.917 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.766 -4.125 11.283 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.320 -3.858 13.157 1.00 0.00 N ATOM 0 H GLN A 15 -1.584 -6.530 8.410 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.594 -5.192 9.965 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.702 -4.922 9.265 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.492 -3.418 9.692 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.400 -4.555 11.783 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.457 -5.975 11.372 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.183 -3.969 13.689 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.498 -3.435 13.595 1.00 0.00 H new ATOM 210 N LEU A 16 -2.898 -3.943 7.012 1.00 0.00 N ATOM 211 CA LEU A 16 -3.383 -2.953 6.009 1.00 0.00 C ATOM 212 C LEU A 16 -4.659 -3.476 5.341 1.00 0.00 C ATOM 213 O LEU A 16 -5.242 -2.821 4.501 1.00 0.00 O ATOM 214 CB LEU A 16 -2.295 -2.749 4.945 1.00 0.00 C ATOM 215 CG LEU A 16 -1.285 -1.670 5.382 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.279 -1.505 6.907 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.116 -2.083 4.922 1.00 0.00 C ATOM 0 H LEU A 16 -2.162 -4.568 6.682 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.601 -2.006 6.504 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.773 -3.690 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.756 -2.459 4.001 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.575 -0.721 4.931 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.557 -0.738 7.187 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.272 -1.210 7.245 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.003 -2.450 7.374 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.837 -1.325 5.227 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.381 -3.039 5.375 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.129 -2.180 3.836 1.00 0.00 H new ATOM 229 N GLU A 17 -5.092 -4.654 5.702 1.00 0.00 N ATOM 230 CA GLU A 17 -6.325 -5.217 5.080 1.00 0.00 C ATOM 231 C GLU A 17 -7.542 -4.390 5.495 1.00 0.00 C ATOM 232 O GLU A 17 -8.553 -4.373 4.821 1.00 0.00 O ATOM 233 CB GLU A 17 -6.511 -6.662 5.536 1.00 0.00 C ATOM 234 CG GLU A 17 -5.643 -7.582 4.675 1.00 0.00 C ATOM 235 CD GLU A 17 -6.188 -9.010 4.740 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.394 -9.157 4.858 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.391 -9.930 4.671 1.00 0.00 O ATOM 0 H GLU A 17 -4.646 -5.250 6.399 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.225 -5.186 3.995 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.236 -6.762 6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.559 -6.949 5.452 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.636 -7.231 3.643 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.611 -7.559 5.026 1.00 0.00 H new ATOM 244 N ASN A 18 -7.455 -3.703 6.599 1.00 0.00 N ATOM 245 CA ASN A 18 -8.607 -2.878 7.059 1.00 0.00 C ATOM 246 C ASN A 18 -8.865 -1.749 6.059 1.00 0.00 C ATOM 247 O ASN A 18 -9.950 -1.208 5.982 1.00 0.00 O ATOM 248 CB ASN A 18 -8.283 -2.278 8.424 1.00 0.00 C ATOM 249 CG ASN A 18 -9.535 -2.294 9.303 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.496 -2.754 10.428 1.00 0.00 O ATOM 251 ND2 ASN A 18 -10.652 -1.808 8.836 1.00 0.00 N ATOM 0 H ASN A 18 -6.634 -3.677 7.204 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.495 -3.506 7.133 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.484 -2.846 8.901 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.922 -1.256 8.307 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.492 -1.814 9.414 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.685 -1.422 7.892 1.00 0.00 H new ATOM 258 N TYR A 19 -7.872 -1.380 5.299 1.00 0.00 N ATOM 259 CA TYR A 19 -8.058 -0.276 4.315 1.00 0.00 C ATOM 260 C TYR A 19 -8.600 -0.829 2.995 1.00 0.00 C ATOM 261 O TYR A 19 -8.620 -0.144 1.992 1.00 0.00 O ATOM 262 CB TYR A 19 -6.717 0.414 4.070 1.00 0.00 C ATOM 263 CG TYR A 19 -6.273 1.100 5.339 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.991 2.196 5.829 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.147 0.637 6.028 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.582 2.832 7.006 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.737 1.271 7.204 1.00 0.00 C ATOM 268 CZ TYR A 19 -5.454 2.370 7.696 1.00 0.00 C ATOM 269 OH TYR A 19 -5.049 2.997 8.856 1.00 0.00 O ATOM 0 H TYR A 19 -6.940 -1.794 5.316 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.774 0.442 4.715 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.971 -0.316 3.757 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.810 1.141 3.263 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.862 2.551 5.298 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.594 -0.211 5.651 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.136 3.679 7.383 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.867 0.914 7.734 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.251 2.550 9.208 1.00 0.00 H new ATOM 279 N CYS A 20 -9.050 -2.055 2.980 1.00 0.00 N ATOM 280 CA CYS A 20 -9.594 -2.621 1.714 1.00 0.00 C ATOM 281 C CYS A 20 -10.933 -1.942 1.411 1.00 0.00 C ATOM 282 O CYS A 20 -11.513 -1.280 2.249 1.00 0.00 O ATOM 283 CB CYS A 20 -9.747 -4.152 1.861 1.00 0.00 C ATOM 284 SG CYS A 20 -11.206 -4.781 0.976 1.00 0.00 S ATOM 0 H CYS A 20 -9.064 -2.684 3.783 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.916 -2.435 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.852 -4.644 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.826 -4.408 2.917 1.00 0.00 H new ATOM 289 N ASN A 21 -11.424 -2.106 0.218 1.00 0.00 N ATOM 290 CA ASN A 21 -12.721 -1.475 -0.152 1.00 0.00 C ATOM 291 C ASN A 21 -13.869 -2.420 0.211 1.00 0.00 C ATOM 292 O ASN A 21 -13.763 -3.083 1.230 1.00 0.00 O ATOM 293 CB ASN A 21 -12.742 -1.201 -1.658 1.00 0.00 C ATOM 294 CG ASN A 21 -13.482 0.108 -1.931 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.601 0.292 -1.498 1.00 0.00 O ATOM 296 ND2 ASN A 21 -12.894 1.032 -2.639 1.00 0.00 N ATOM 0 H ASN A 21 -10.982 -2.652 -0.522 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.838 -0.537 0.390 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.723 -1.141 -2.041 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.231 -2.023 -2.181 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.374 1.911 -2.830 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -11.954 0.875 -3.002 1.00 0.00 H new TER 303 ASN A 21 ATOM 304 N GLU B 1 9.917 -5.603 -9.617 1.00 0.00 N ATOM 305 CA GLU B 1 10.100 -4.605 -8.524 1.00 0.00 C ATOM 306 C GLU B 1 11.130 -5.130 -7.519 1.00 0.00 C ATOM 307 O GLU B 1 11.197 -6.312 -7.247 1.00 0.00 O ATOM 308 CB GLU B 1 8.765 -4.379 -7.813 1.00 0.00 C ATOM 309 CG GLU B 1 8.489 -2.878 -7.706 1.00 0.00 C ATOM 310 CD GLU B 1 7.474 -2.468 -8.774 1.00 0.00 C ATOM 311 OE1 GLU B 1 7.205 -3.274 -9.649 1.00 0.00 O ATOM 312 OE2 GLU B 1 6.983 -1.354 -8.698 1.00 0.00 O ATOM 0 H1 GLU B 1 9.218 -5.246 -10.299 1.00 0.00 H new ATOM 0 H2 GLU B 1 10.824 -5.758 -10.101 1.00 0.00 H new ATOM 0 H3 GLU B 1 9.581 -6.501 -9.214 1.00 0.00 H new ATOM 0 HA GLU B 1 10.452 -3.664 -8.947 1.00 0.00 H new ATOM 0 HB2 GLU B 1 7.961 -4.869 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU B 1 8.790 -4.826 -6.819 1.00 0.00 H new ATOM 0 HG2 GLU B 1 8.106 -2.638 -6.714 1.00 0.00 H new ATOM 0 HG3 GLU B 1 9.415 -2.317 -7.835 1.00 0.00 H new ATOM 321 N VAL B 2 11.929 -4.260 -6.964 1.00 0.00 N ATOM 322 CA VAL B 2 12.949 -4.711 -5.974 1.00 0.00 C ATOM 323 C VAL B 2 12.433 -4.450 -4.559 1.00 0.00 C ATOM 324 O VAL B 2 11.897 -3.398 -4.268 1.00 0.00 O ATOM 325 CB VAL B 2 14.252 -3.941 -6.193 1.00 0.00 C ATOM 326 CG1 VAL B 2 14.024 -2.457 -5.902 1.00 0.00 C ATOM 327 CG2 VAL B 2 15.327 -4.486 -5.250 1.00 0.00 C ATOM 0 H VAL B 2 11.920 -3.258 -7.153 1.00 0.00 H new ATOM 0 HA VAL B 2 13.134 -5.777 -6.104 1.00 0.00 H new ATOM 0 HB VAL B 2 14.577 -4.061 -7.226 1.00 0.00 H new ATOM 0 HG11 VAL B 2 14.953 -1.909 -6.058 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.256 -2.069 -6.571 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.700 -2.334 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL B 2 16.257 -3.939 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL B 2 15.001 -4.364 -4.217 1.00 0.00 H new ATOM 0 HG23 VAL B 2 15.490 -5.544 -5.456 1.00 0.00 H new ATOM 337 N ASN B 3 12.584 -5.398 -3.675 1.00 0.00 N ATOM 338 CA ASN B 3 12.097 -5.200 -2.282 1.00 0.00 C ATOM 339 C ASN B 3 10.638 -4.742 -2.316 1.00 0.00 C ATOM 340 O ASN B 3 9.992 -4.774 -3.343 1.00 0.00 O ATOM 341 CB ASN B 3 12.948 -4.134 -1.587 1.00 0.00 C ATOM 342 CG ASN B 3 14.218 -4.777 -1.031 1.00 0.00 C ATOM 343 OD1 ASN B 3 14.701 -4.392 0.016 1.00 0.00 O ATOM 344 ND2 ASN B 3 14.786 -5.748 -1.692 1.00 0.00 N ATOM 0 H ASN B 3 13.023 -6.300 -3.858 1.00 0.00 H new ATOM 0 HA ASN B 3 12.174 -6.139 -1.734 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.207 -3.344 -2.292 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.380 -3.669 -0.781 1.00 0.00 H new ATOM 0 HD21 ASN B 3 15.634 -6.183 -1.330 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.382 -6.072 -2.571 1.00 0.00 H new ATOM 351 N GLN B 4 10.117 -4.316 -1.201 1.00 0.00 N ATOM 352 CA GLN B 4 8.702 -3.854 -1.169 1.00 0.00 C ATOM 353 C GLN B 4 8.478 -3.012 0.085 1.00 0.00 C ATOM 354 O GLN B 4 7.438 -3.075 0.712 1.00 0.00 O ATOM 355 CB GLN B 4 7.769 -5.066 -1.148 1.00 0.00 C ATOM 356 CG GLN B 4 6.625 -4.847 -2.140 1.00 0.00 C ATOM 357 CD GLN B 4 6.648 -5.951 -3.198 1.00 0.00 C ATOM 358 OE1 GLN B 4 7.392 -5.875 -4.156 1.00 0.00 O ATOM 359 NE2 GLN B 4 5.858 -6.982 -3.067 1.00 0.00 N ATOM 0 H GLN B 4 10.610 -4.268 -0.309 1.00 0.00 H new ATOM 0 HA GLN B 4 8.491 -3.254 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.322 -5.969 -1.408 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.371 -5.214 -0.144 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.669 -4.851 -1.616 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.724 -3.871 -2.615 1.00 0.00 H new ATOM 0 HE21 GLN B 4 5.233 -7.047 -2.263 1.00 0.00 H new ATOM 0 HE22 GLN B 4 5.866 -7.723 -3.768 1.00 0.00 H new ATOM 368 N HIS B 5 9.448 -2.224 0.459 1.00 0.00 N ATOM 369 CA HIS B 5 9.294 -1.381 1.675 1.00 0.00 C ATOM 370 C HIS B 5 8.145 -0.393 1.471 1.00 0.00 C ATOM 371 O HIS B 5 7.531 -0.347 0.424 1.00 0.00 O ATOM 372 CB HIS B 5 10.590 -0.611 1.930 1.00 0.00 C ATOM 373 CG HIS B 5 11.648 -1.561 2.416 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.979 -1.193 2.523 1.00 0.00 N ATOM 375 CD2 HIS B 5 11.585 -2.869 2.831 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.658 -2.259 2.988 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.856 -3.307 3.192 1.00 0.00 N ATOM 0 H HIS B 5 10.340 -2.128 -0.026 1.00 0.00 H new ATOM 0 HA HIS B 5 9.076 -2.018 2.532 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.920 -0.119 1.015 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.421 0.172 2.669 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.686 -3.467 2.871 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.722 -2.265 3.173 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.118 -4.230 3.538 1.00 0.00 H new ATOM 385 N LEU B 6 7.847 0.389 2.469 1.00 0.00 N ATOM 386 CA LEU B 6 6.735 1.370 2.344 1.00 0.00 C ATOM 387 C LEU B 6 7.269 2.777 2.620 1.00 0.00 C ATOM 388 O LEU B 6 6.670 3.555 3.335 1.00 0.00 O ATOM 389 CB LEU B 6 5.637 1.003 3.347 1.00 0.00 C ATOM 390 CG LEU B 6 5.193 -0.442 3.097 1.00 0.00 C ATOM 391 CD1 LEU B 6 6.261 -1.405 3.621 1.00 0.00 C ATOM 392 CD2 LEU B 6 3.873 -0.719 3.820 1.00 0.00 C ATOM 0 H LEU B 6 8.327 0.391 3.369 1.00 0.00 H new ATOM 0 HA LEU B 6 6.319 1.347 1.337 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.007 1.112 4.366 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.790 1.680 3.242 1.00 0.00 H new ATOM 0 HG LEU B 6 5.056 -0.588 2.025 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.944 -2.432 3.442 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.202 -1.221 3.103 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.399 -1.249 4.691 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.566 -1.749 3.636 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.006 -0.566 4.891 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.105 -0.040 3.449 1.00 0.00 H new ATOM 404 N CYS B 7 8.396 3.105 2.044 1.00 0.00 N ATOM 405 CA CYS B 7 8.984 4.459 2.252 1.00 0.00 C ATOM 406 C CYS B 7 9.067 5.189 0.909 1.00 0.00 C ATOM 407 O CYS B 7 9.203 4.577 -0.131 1.00 0.00 O ATOM 408 CB CYS B 7 10.389 4.320 2.842 1.00 0.00 C ATOM 409 SG CYS B 7 10.481 5.235 4.400 1.00 0.00 S ATOM 0 H CYS B 7 8.936 2.489 1.436 1.00 0.00 H new ATOM 0 HA CYS B 7 8.356 5.027 2.938 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.622 3.269 3.011 1.00 0.00 H new ATOM 0 HB3 CYS B 7 11.130 4.702 2.139 1.00 0.00 H new ATOM 414 N GLY B 8 8.987 6.492 0.924 1.00 0.00 N ATOM 415 CA GLY B 8 9.062 7.259 -0.354 1.00 0.00 C ATOM 416 C GLY B 8 7.687 7.261 -1.030 1.00 0.00 C ATOM 417 O GLY B 8 7.000 8.262 -1.059 1.00 0.00 O ATOM 0 H GLY B 8 8.873 7.059 1.764 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.384 8.282 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.804 6.812 -1.016 1.00 0.00 H new ATOM 421 N SER B 9 7.284 6.145 -1.573 1.00 0.00 N ATOM 422 CA SER B 9 5.957 6.074 -2.245 1.00 0.00 C ATOM 423 C SER B 9 5.682 4.628 -2.666 1.00 0.00 C ATOM 424 O SER B 9 5.131 4.371 -3.718 1.00 0.00 O ATOM 425 CB SER B 9 5.958 6.974 -3.482 1.00 0.00 C ATOM 426 OG SER B 9 6.546 6.276 -4.572 1.00 0.00 O ATOM 0 H SER B 9 7.819 5.277 -1.580 1.00 0.00 H new ATOM 0 HA SER B 9 5.182 6.410 -1.556 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.939 7.269 -3.732 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.514 7.889 -3.279 1.00 0.00 H new ATOM 0 HG SER B 9 5.973 5.522 -4.825 1.00 0.00 H new ATOM 432 N GLU B 10 6.068 3.681 -1.853 1.00 0.00 N ATOM 433 CA GLU B 10 5.834 2.254 -2.209 1.00 0.00 C ATOM 434 C GLU B 10 4.698 1.686 -1.353 1.00 0.00 C ATOM 435 O GLU B 10 4.311 0.544 -1.500 1.00 0.00 O ATOM 436 CB GLU B 10 7.111 1.451 -1.954 1.00 0.00 C ATOM 437 CG GLU B 10 8.159 1.805 -3.010 1.00 0.00 C ATOM 438 CD GLU B 10 9.550 1.440 -2.489 1.00 0.00 C ATOM 439 OE1 GLU B 10 9.738 0.295 -2.113 1.00 0.00 O ATOM 440 OE2 GLU B 10 10.404 2.312 -2.476 1.00 0.00 O ATOM 0 H GLU B 10 6.535 3.835 -0.959 1.00 0.00 H new ATOM 0 HA GLU B 10 5.561 2.186 -3.262 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.496 1.668 -0.958 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.894 0.383 -1.986 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.953 1.268 -3.936 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.113 2.869 -3.241 1.00 0.00 H new ATOM 447 N LEU B 11 4.161 2.470 -0.456 1.00 0.00 N ATOM 448 CA LEU B 11 3.055 1.962 0.405 1.00 0.00 C ATOM 449 C LEU B 11 1.860 1.565 -0.464 1.00 0.00 C ATOM 450 O LEU B 11 1.243 0.547 -0.246 1.00 0.00 O ATOM 451 CB LEU B 11 2.618 3.050 1.384 1.00 0.00 C ATOM 452 CG LEU B 11 1.473 2.522 2.253 1.00 0.00 C ATOM 453 CD1 LEU B 11 1.920 1.246 2.965 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.087 3.575 3.297 1.00 0.00 C ATOM 0 H LEU B 11 4.439 3.436 -0.283 1.00 0.00 H new ATOM 0 HA LEU B 11 3.411 1.093 0.958 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.458 3.349 2.012 1.00 0.00 H new ATOM 0 HB3 LEU B 11 2.296 3.937 0.839 1.00 0.00 H new ATOM 0 HG LEU B 11 0.612 2.307 1.620 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.105 0.870 3.584 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.191 0.493 2.225 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.783 1.464 3.595 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.272 3.195 3.913 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.948 3.794 3.929 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.766 4.487 2.793 1.00 0.00 H new ATOM 466 N VAL B 12 1.528 2.357 -1.446 1.00 0.00 N ATOM 467 CA VAL B 12 0.370 2.009 -2.316 1.00 0.00 C ATOM 468 C VAL B 12 0.511 0.550 -2.742 1.00 0.00 C ATOM 469 O VAL B 12 -0.451 -0.188 -2.824 1.00 0.00 O ATOM 470 CB VAL B 12 0.353 2.949 -3.539 1.00 0.00 C ATOM 471 CG1 VAL B 12 0.859 2.241 -4.801 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.078 3.433 -3.781 1.00 0.00 C ATOM 0 H VAL B 12 2.006 3.226 -1.683 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.572 2.133 -1.781 1.00 0.00 H new ATOM 0 HB VAL B 12 1.015 3.789 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.833 2.934 -5.642 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.883 1.902 -4.642 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.222 1.383 -5.017 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.096 4.098 -4.644 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.725 2.576 -3.969 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.434 3.970 -2.902 1.00 0.00 H new ATOM 482 N GLU B 13 1.714 0.140 -3.007 1.00 0.00 N ATOM 483 CA GLU B 13 1.955 -1.270 -3.426 1.00 0.00 C ATOM 484 C GLU B 13 1.525 -2.212 -2.303 1.00 0.00 C ATOM 485 O GLU B 13 0.883 -3.217 -2.531 1.00 0.00 O ATOM 486 CB GLU B 13 3.445 -1.466 -3.703 1.00 0.00 C ATOM 487 CG GLU B 13 3.641 -2.665 -4.632 1.00 0.00 C ATOM 488 CD GLU B 13 3.885 -2.169 -6.059 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.420 -1.083 -6.204 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.532 -2.885 -6.982 1.00 0.00 O ATOM 0 H GLU B 13 2.550 0.722 -2.952 1.00 0.00 H new ATOM 0 HA GLU B 13 1.381 -1.487 -4.327 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.862 -0.568 -4.159 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.981 -1.626 -2.768 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.486 -3.266 -4.295 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.761 -3.308 -4.604 1.00 0.00 H new ATOM 497 N ALA B 14 1.874 -1.891 -1.091 1.00 0.00 N ATOM 498 CA ALA B 14 1.484 -2.762 0.048 1.00 0.00 C ATOM 499 C ALA B 14 -0.039 -2.848 0.101 1.00 0.00 C ATOM 500 O ALA B 14 -0.615 -3.916 0.140 1.00 0.00 O ATOM 501 CB ALA B 14 2.009 -2.159 1.351 1.00 0.00 C ATOM 0 H ALA B 14 2.413 -1.062 -0.840 1.00 0.00 H new ATOM 0 HA ALA B 14 1.907 -3.758 -0.082 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.724 -2.797 2.188 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.095 -2.084 1.306 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.582 -1.166 1.490 1.00 0.00 H new ATOM 507 N LEU B 15 -0.690 -1.722 0.100 1.00 0.00 N ATOM 508 CA LEU B 15 -2.177 -1.708 0.150 1.00 0.00 C ATOM 509 C LEU B 15 -2.749 -2.389 -1.098 1.00 0.00 C ATOM 510 O LEU B 15 -3.865 -2.868 -1.093 1.00 0.00 O ATOM 511 CB LEU B 15 -2.654 -0.256 0.219 1.00 0.00 C ATOM 512 CG LEU B 15 -2.591 0.219 1.667 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.175 1.689 1.702 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.972 0.062 2.310 1.00 0.00 C ATOM 0 H LEU B 15 -0.252 -0.801 0.066 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.522 -2.251 1.030 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.029 0.376 -0.412 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.673 -0.176 -0.159 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.862 -0.376 2.217 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.130 2.030 2.736 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.194 1.801 1.240 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.904 2.287 1.155 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.932 0.400 3.345 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.699 0.660 1.761 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.269 -0.986 2.282 1.00 0.00 H new ATOM 526 N GLU B 16 -1.997 -2.448 -2.166 1.00 0.00 N ATOM 527 CA GLU B 16 -2.518 -3.111 -3.395 1.00 0.00 C ATOM 528 C GLU B 16 -2.810 -4.579 -3.089 1.00 0.00 C ATOM 529 O GLU B 16 -3.663 -5.194 -3.698 1.00 0.00 O ATOM 530 CB GLU B 16 -1.482 -3.014 -4.512 1.00 0.00 C ATOM 531 CG GLU B 16 -1.744 -1.756 -5.342 1.00 0.00 C ATOM 532 CD GLU B 16 -0.583 -1.530 -6.311 1.00 0.00 C ATOM 533 OE1 GLU B 16 0.337 -2.332 -6.302 1.00 0.00 O ATOM 534 OE2 GLU B 16 -0.632 -0.559 -7.048 1.00 0.00 O ATOM 0 H GLU B 16 -1.053 -2.069 -2.239 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.434 -2.616 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.478 -2.981 -4.089 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -1.532 -3.899 -5.147 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.677 -1.861 -5.895 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.857 -0.893 -4.686 1.00 0.00 H new ATOM 541 N LEU B 17 -2.114 -5.143 -2.141 1.00 0.00 N ATOM 542 CA LEU B 17 -2.355 -6.568 -1.786 1.00 0.00 C ATOM 543 C LEU B 17 -3.507 -6.645 -0.784 1.00 0.00 C ATOM 544 O LEU B 17 -4.178 -7.651 -0.666 1.00 0.00 O ATOM 545 CB LEU B 17 -1.089 -7.160 -1.161 1.00 0.00 C ATOM 546 CG LEU B 17 -1.351 -8.610 -0.750 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.050 -9.408 -0.829 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.881 -8.641 0.685 1.00 0.00 C ATOM 0 H LEU B 17 -1.388 -4.677 -1.597 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.611 -7.133 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.265 -7.116 -1.873 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.791 -6.573 -0.292 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.087 -9.051 -1.422 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.238 -10.441 -0.536 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.330 -9.384 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.688 -8.969 -0.157 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.069 -9.673 0.981 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.143 -8.200 1.355 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.809 -8.072 0.742 1.00 0.00 H new ATOM 560 N VAL B 18 -3.746 -5.582 -0.061 1.00 0.00 N ATOM 561 CA VAL B 18 -4.858 -5.586 0.930 1.00 0.00 C ATOM 562 C VAL B 18 -6.093 -6.225 0.293 1.00 0.00 C ATOM 563 O VAL B 18 -6.487 -7.320 0.645 1.00 0.00 O ATOM 564 CB VAL B 18 -5.160 -4.141 1.351 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.544 -4.063 2.001 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.102 -3.687 2.356 1.00 0.00 C ATOM 0 H VAL B 18 -3.217 -4.711 -0.116 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.577 -6.161 1.812 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.144 -3.496 0.473 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.750 -3.034 2.297 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.300 -4.394 1.289 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.569 -4.705 2.881 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.307 -2.661 2.662 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.127 -4.338 3.230 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.116 -3.738 1.894 1.00 0.00 H new ATOM 576 N CYS B 19 -6.700 -5.560 -0.649 1.00 0.00 N ATOM 577 CA CYS B 19 -7.896 -6.142 -1.315 1.00 0.00 C ATOM 578 C CYS B 19 -7.574 -6.362 -2.794 1.00 0.00 C ATOM 579 O CYS B 19 -7.919 -7.374 -3.370 1.00 0.00 O ATOM 580 CB CYS B 19 -9.084 -5.187 -1.166 1.00 0.00 C ATOM 581 SG CYS B 19 -10.461 -6.073 -0.390 1.00 0.00 S ATOM 0 H CYS B 19 -6.419 -4.639 -0.986 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.157 -7.094 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -8.801 -4.326 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.384 -4.805 -2.142 1.00 0.00 H new ATOM 586 N GLY B 20 -6.892 -5.431 -3.405 1.00 0.00 N ATOM 587 CA GLY B 20 -6.519 -5.588 -4.841 1.00 0.00 C ATOM 588 C GLY B 20 -7.746 -5.405 -5.737 1.00 0.00 C ATOM 589 O GLY B 20 -7.952 -4.356 -6.315 1.00 0.00 O ATOM 0 H GLY B 20 -6.576 -4.565 -2.970 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -5.755 -4.857 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.086 -6.575 -5.004 1.00 0.00 H new ATOM 593 N GLU B 21 -8.552 -6.421 -5.871 1.00 0.00 N ATOM 594 CA GLU B 21 -9.753 -6.308 -6.746 1.00 0.00 C ATOM 595 C GLU B 21 -10.650 -5.175 -6.247 1.00 0.00 C ATOM 596 O GLU B 21 -10.680 -4.102 -6.815 1.00 0.00 O ATOM 597 CB GLU B 21 -10.531 -7.627 -6.713 1.00 0.00 C ATOM 598 CG GLU B 21 -9.615 -8.769 -7.157 1.00 0.00 C ATOM 599 CD GLU B 21 -10.151 -10.095 -6.613 1.00 0.00 C ATOM 600 OE1 GLU B 21 -11.323 -10.144 -6.278 1.00 0.00 O ATOM 601 OE2 GLU B 21 -9.380 -11.038 -6.542 1.00 0.00 O ATOM 0 H GLU B 21 -8.432 -7.324 -5.413 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.438 -6.094 -7.767 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -10.905 -7.816 -5.707 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.399 -7.566 -7.369 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.562 -8.805 -8.245 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.601 -8.598 -6.794 1.00 0.00 H new ATOM 608 N ARG B 22 -11.382 -5.400 -5.193 1.00 0.00 N ATOM 609 CA ARG B 22 -12.273 -4.329 -4.669 1.00 0.00 C ATOM 610 C ARG B 22 -11.491 -3.020 -4.557 1.00 0.00 C ATOM 611 O ARG B 22 -12.060 -1.946 -4.555 1.00 0.00 O ATOM 612 CB ARG B 22 -12.797 -4.729 -3.289 1.00 0.00 C ATOM 613 CG ARG B 22 -13.855 -5.820 -3.443 1.00 0.00 C ATOM 614 CD ARG B 22 -15.229 -5.166 -3.578 1.00 0.00 C ATOM 615 NE ARG B 22 -15.863 -5.070 -2.233 1.00 0.00 N ATOM 616 CZ ARG B 22 -16.918 -4.322 -2.055 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.433 -3.663 -3.060 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.462 -4.234 -0.873 1.00 0.00 N ATOM 0 H ARG B 22 -11.402 -6.277 -4.673 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.112 -4.192 -5.351 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -11.977 -5.088 -2.667 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -13.224 -3.862 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -13.641 -6.431 -4.320 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.838 -6.485 -2.580 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.130 -4.174 -4.018 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -15.859 -5.751 -4.249 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.471 -5.591 -1.448 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.010 -3.733 -3.986 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.257 -3.079 -2.918 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.063 -4.749 -0.088 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -18.286 -3.650 -0.733 1.00 0.00 H new ATOM 632 N GLY B 23 -10.192 -3.096 -4.459 1.00 0.00 N ATOM 633 CA GLY B 23 -9.384 -1.849 -4.341 1.00 0.00 C ATOM 634 C GLY B 23 -9.348 -1.414 -2.881 1.00 0.00 C ATOM 635 O GLY B 23 -9.669 -2.173 -1.991 1.00 0.00 O ATOM 0 H GLY B 23 -9.657 -3.964 -4.455 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.372 -2.021 -4.707 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.817 -1.061 -4.958 1.00 0.00 H new ATOM 639 N PHE B 24 -8.962 -0.200 -2.626 1.00 0.00 N ATOM 640 CA PHE B 24 -8.914 0.282 -1.216 1.00 0.00 C ATOM 641 C PHE B 24 -9.302 1.756 -1.164 1.00 0.00 C ATOM 642 O PHE B 24 -9.543 2.386 -2.174 1.00 0.00 O ATOM 643 CB PHE B 24 -7.499 0.125 -0.654 1.00 0.00 C ATOM 644 CG PHE B 24 -6.485 0.319 -1.757 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.664 1.330 -2.710 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.362 -0.511 -1.821 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.720 1.508 -3.725 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.418 -0.333 -2.836 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.596 0.677 -3.790 1.00 0.00 C ATOM 0 H PHE B 24 -8.677 0.482 -3.329 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.611 -0.309 -0.621 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.330 0.853 0.140 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.382 -0.864 -0.210 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.531 1.972 -2.660 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.224 -1.290 -1.086 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.858 2.287 -4.460 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.551 -0.975 -2.885 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.867 0.814 -4.575 1.00 0.00 H new ATOM 659 N PHE B 25 -9.345 2.312 0.012 1.00 0.00 N ATOM 660 CA PHE B 25 -9.696 3.751 0.146 1.00 0.00 C ATOM 661 C PHE B 25 -8.393 4.559 0.192 1.00 0.00 C ATOM 662 O PHE B 25 -8.368 5.689 0.637 1.00 0.00 O ATOM 663 CB PHE B 25 -10.539 3.944 1.431 1.00 0.00 C ATOM 664 CG PHE B 25 -9.774 4.713 2.491 1.00 0.00 C ATOM 665 CD1 PHE B 25 -8.818 4.061 3.278 1.00 0.00 C ATOM 666 CD2 PHE B 25 -10.021 6.078 2.677 1.00 0.00 C ATOM 667 CE1 PHE B 25 -8.109 4.777 4.253 1.00 0.00 C ATOM 668 CE2 PHE B 25 -9.312 6.792 3.650 1.00 0.00 C ATOM 669 CZ PHE B 25 -8.356 6.141 4.437 1.00 0.00 C ATOM 0 H PHE B 25 -9.151 1.830 0.890 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.290 4.098 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.458 4.476 1.187 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.830 2.970 1.826 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.627 3.008 3.135 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.759 6.581 2.069 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.372 4.275 4.862 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.503 7.845 3.793 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.808 6.692 5.187 1.00 0.00 H new ATOM 679 N TYR B 26 -7.312 3.966 -0.257 1.00 0.00 N ATOM 680 CA TYR B 26 -5.987 4.659 -0.235 1.00 0.00 C ATOM 681 C TYR B 26 -6.154 6.162 -0.446 1.00 0.00 C ATOM 682 O TYR B 26 -6.152 6.656 -1.555 1.00 0.00 O ATOM 683 CB TYR B 26 -5.079 4.090 -1.327 1.00 0.00 C ATOM 684 CG TYR B 26 -3.645 4.341 -0.943 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.216 4.079 0.362 1.00 0.00 C ATOM 686 CD2 TYR B 26 -2.746 4.847 -1.886 1.00 0.00 C ATOM 687 CE1 TYR B 26 -1.893 4.324 0.725 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.416 5.090 -1.524 1.00 0.00 C ATOM 689 CZ TYR B 26 -0.989 4.830 -0.217 1.00 0.00 C ATOM 690 OH TYR B 26 0.321 5.071 0.143 1.00 0.00 O ATOM 0 H TYR B 26 -7.293 3.021 -0.641 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.534 4.491 0.742 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.256 3.021 -1.447 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.301 4.559 -2.285 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -3.911 3.686 1.089 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.077 5.050 -2.894 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.565 4.123 1.734 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.720 5.478 -2.253 1.00 0.00 H new ATOM 0 HH TYR B 26 0.344 5.520 1.014 1.00 0.00 H new ATOM 700 N GLU B 27 -6.281 6.889 0.627 1.00 0.00 N ATOM 701 CA GLU B 27 -6.432 8.362 0.530 1.00 0.00 C ATOM 702 C GLU B 27 -5.518 8.998 1.575 1.00 0.00 C ATOM 703 O GLU B 27 -5.980 9.618 2.513 1.00 0.00 O ATOM 704 CB GLU B 27 -7.887 8.751 0.807 1.00 0.00 C ATOM 705 CG GLU B 27 -8.453 9.501 -0.400 1.00 0.00 C ATOM 706 CD GLU B 27 -7.725 10.836 -0.558 1.00 0.00 C ATOM 707 OE1 GLU B 27 -7.280 11.370 0.445 1.00 0.00 O ATOM 708 OE2 GLU B 27 -7.624 11.304 -1.681 1.00 0.00 O ATOM 0 H GLU B 27 -6.286 6.519 1.577 1.00 0.00 H new ATOM 0 HA GLU B 27 -6.164 8.708 -0.468 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -8.481 7.859 1.006 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -7.944 9.377 1.697 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -8.335 8.901 -1.302 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -9.522 9.671 -0.268 1.00 0.00 H new ATOM 715 N PRO B 28 -4.238 8.806 1.383 1.00 0.00 N ATOM 716 CA PRO B 28 -3.192 9.321 2.290 1.00 0.00 C ATOM 717 C PRO B 28 -3.393 10.817 2.538 1.00 0.00 C ATOM 718 O PRO B 28 -3.504 11.600 1.615 1.00 0.00 O ATOM 719 CB PRO B 28 -1.861 9.067 1.581 1.00 0.00 C ATOM 720 CG PRO B 28 -2.157 8.212 0.334 1.00 0.00 C ATOM 721 CD PRO B 28 -3.680 8.061 0.231 1.00 0.00 C ATOM 0 HA PRO B 28 -3.225 8.829 3.262 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -1.392 10.009 1.297 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -1.166 8.551 2.243 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -1.757 8.688 -0.561 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -1.679 7.236 0.416 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -4.050 8.464 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.972 7.011 0.265 1.00 0.00 H new ATOM 729 N LYS B 29 -3.444 11.221 3.777 1.00 0.00 N ATOM 730 CA LYS B 29 -3.639 12.665 4.082 1.00 0.00 C ATOM 731 C LYS B 29 -2.290 13.300 4.422 1.00 0.00 C ATOM 732 O LYS B 29 -2.290 14.326 5.081 1.00 0.00 O ATOM 733 CB LYS B 29 -4.587 12.811 5.275 1.00 0.00 C ATOM 734 CG LYS B 29 -4.169 11.840 6.381 1.00 0.00 C ATOM 735 CD LYS B 29 -5.055 10.594 6.330 1.00 0.00 C ATOM 736 CE LYS B 29 -6.480 10.964 6.745 1.00 0.00 C ATOM 737 NZ LYS B 29 -6.479 11.430 8.161 1.00 0.00 N ATOM 0 H LYS B 29 -3.359 10.613 4.591 1.00 0.00 H new ATOM 0 HA LYS B 29 -4.068 13.165 3.214 1.00 0.00 H new ATOM 0 HB2 LYS B 29 -4.564 13.835 5.648 1.00 0.00 H new ATOM 0 HB3 LYS B 29 -5.612 12.607 4.966 1.00 0.00 H new ATOM 0 HG2 LYS B 29 -3.123 11.560 6.257 1.00 0.00 H new ATOM 0 HG3 LYS B 29 -4.257 12.322 7.355 1.00 0.00 H new ATOM 0 HD2 LYS B 29 -5.055 10.176 5.323 1.00 0.00 H new ATOM 0 HD3 LYS B 29 -4.659 9.826 6.994 1.00 0.00 H new ATOM 0 HE2 LYS B 29 -6.868 11.747 6.093 1.00 0.00 H new ATOM 0 HE3 LYS B 29 -7.138 10.102 6.635 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 -7.260 10.976 8.676 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 -5.575 11.177 8.609 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 -6.601 12.462 8.187 1.00 0.00 H new TER 751 LYS B 29