USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 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 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.0374 X(o=-0.037,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -3.75! C(o=-3.7!,f=-3.8!) USER MOD Single : A 18 HIS : no HE2:sc= -0.814 K(o=-0.81,f=-3.1) USER MOD Single : A 20 SER OG : rot 120:sc= -1.44! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -81:sc= 0.0288 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.683 -3.585 -4.953 1.00 42.14 N ATOM 33 CA GLY A 3 7.025 -3.223 -5.372 1.00 12.30 C ATOM 34 C GLY A 3 8.007 -3.203 -4.217 1.00 52.25 C ATOM 35 O GLY A 3 9.219 -3.277 -4.422 1.00 41.04 O ATOM 0 HA2 GLY A 3 7.370 -3.930 -6.126 1.00 12.30 H new ATOM 0 HA3 GLY A 3 7.003 -2.240 -5.843 1.00 12.30 H new ATOM 39 N LEU A 4 7.484 -3.101 -3.000 1.00 44.24 N ATOM 40 CA LEU A 4 8.324 -3.069 -1.808 1.00 32.54 C ATOM 41 C LEU A 4 9.204 -4.313 -1.728 1.00 52.23 C ATOM 42 O LEU A 4 10.420 -4.215 -1.566 1.00 72.35 O ATOM 43 CB LEU A 4 7.456 -2.964 -0.552 1.00 43.31 C ATOM 44 CG LEU A 4 6.956 -1.563 -0.198 1.00 52.12 C ATOM 45 CD1 LEU A 4 5.835 -1.640 0.827 1.00 50.32 C ATOM 46 CD2 LEU A 4 8.099 -0.704 0.322 1.00 11.31 C ATOM 0 H LEU A 4 6.483 -3.039 -2.813 1.00 44.24 H new ATOM 0 HA LEU A 4 8.970 -2.193 -1.872 1.00 32.54 H new ATOM 0 HB2 LEU A 4 6.591 -3.616 -0.676 1.00 43.31 H new ATOM 0 HB3 LEU A 4 8.027 -3.349 0.293 1.00 43.31 H new ATOM 0 HG LEU A 4 6.562 -1.099 -1.102 1.00 52.12 H new ATOM 0 HD11 LEU A 4 5.492 -0.634 1.067 1.00 50.32 H new ATOM 0 HD12 LEU A 4 5.007 -2.218 0.417 1.00 50.32 H new ATOM 0 HD13 LEU A 4 6.202 -2.124 1.732 1.00 50.32 H new ATOM 0 HD21 LEU A 4 7.724 0.289 0.569 1.00 11.31 H new ATOM 0 HD22 LEU A 4 8.523 -1.164 1.215 1.00 11.31 H new ATOM 0 HD23 LEU A 4 8.870 -0.621 -0.444 1.00 11.31 H new ATOM 58 N ALA A 5 8.581 -5.481 -1.845 1.00 52.25 N ATOM 59 CA ALA A 5 9.308 -6.743 -1.791 1.00 74.14 C ATOM 60 C ALA A 5 9.244 -7.471 -3.130 1.00 32.23 C ATOM 61 O ALA A 5 10.110 -8.286 -3.445 1.00 23.14 O ATOM 62 CB ALA A 5 8.753 -7.624 -0.682 1.00 31.40 C ATOM 0 H ALA A 5 7.574 -5.579 -1.978 1.00 52.25 H new ATOM 0 HA ALA A 5 10.354 -6.523 -1.576 1.00 74.14 H new ATOM 0 HB1 ALA A 5 9.305 -8.563 -0.653 1.00 31.40 H new ATOM 0 HB2 ALA A 5 8.856 -7.113 0.275 1.00 31.40 H new ATOM 0 HB3 ALA A 5 7.699 -7.828 -0.872 1.00 31.40 H new ATOM 68 N GLU A 6 8.212 -7.172 -3.913 1.00 11.25 N ATOM 69 CA GLU A 6 8.036 -7.800 -5.217 1.00 34.15 C ATOM 70 C GLU A 6 9.267 -7.590 -6.093 1.00 0.32 C ATOM 71 O GLU A 6 9.732 -8.513 -6.760 1.00 70.13 O ATOM 72 CB GLU A 6 6.796 -7.237 -5.915 1.00 45.25 C ATOM 73 CG GLU A 6 5.506 -7.939 -5.527 1.00 64.30 C ATOM 74 CD GLU A 6 4.332 -7.522 -6.390 1.00 51.44 C ATOM 75 OE1 GLU A 6 4.560 -7.145 -7.559 1.00 72.53 O ATOM 76 OE2 GLU A 6 3.186 -7.570 -5.898 1.00 34.43 O ATOM 0 H GLU A 6 7.486 -6.499 -3.667 1.00 11.25 H new ATOM 0 HA GLU A 6 7.902 -8.870 -5.061 1.00 34.15 H new ATOM 0 HB2 GLU A 6 6.707 -6.176 -5.679 1.00 45.25 H new ATOM 0 HB3 GLU A 6 6.931 -7.314 -6.994 1.00 45.25 H new ATOM 0 HG2 GLU A 6 5.646 -9.017 -5.607 1.00 64.30 H new ATOM 0 HG3 GLU A 6 5.279 -7.723 -4.483 1.00 64.30 H new ATOM 83 N ALA A 7 9.790 -6.368 -6.085 1.00 54.22 N ATOM 84 CA ALA A 7 10.967 -6.036 -6.877 1.00 42.44 C ATOM 85 C ALA A 7 12.100 -7.022 -6.617 1.00 24.23 C ATOM 86 O ALA A 7 12.703 -7.551 -7.552 1.00 13.05 O ATOM 87 CB ALA A 7 11.422 -4.615 -6.577 1.00 30.12 C ATOM 0 H ALA A 7 9.417 -5.592 -5.539 1.00 54.22 H new ATOM 0 HA ALA A 7 10.696 -6.104 -7.931 1.00 42.44 H new ATOM 0 HB1 ALA A 7 12.302 -4.381 -7.176 1.00 30.12 H new ATOM 0 HB2 ALA A 7 10.621 -3.917 -6.821 1.00 30.12 H new ATOM 0 HB3 ALA A 7 11.669 -4.528 -5.519 1.00 30.12 H new ATOM 93 N ILE A 8 12.386 -7.265 -5.342 1.00 12.21 N ATOM 94 CA ILE A 8 13.447 -8.188 -4.959 1.00 73.35 C ATOM 95 C ILE A 8 13.078 -9.625 -5.312 1.00 62.43 C ATOM 96 O ILE A 8 13.939 -10.427 -5.674 1.00 42.31 O ATOM 97 CB ILE A 8 13.751 -8.103 -3.452 1.00 74.51 C ATOM 98 CG1 ILE A 8 14.059 -6.659 -3.052 1.00 73.12 C ATOM 99 CG2 ILE A 8 14.913 -9.017 -3.094 1.00 30.41 C ATOM 100 CD1 ILE A 8 12.869 -5.925 -2.475 1.00 32.12 C ATOM 0 H ILE A 8 11.897 -6.835 -4.557 1.00 12.21 H new ATOM 0 HA ILE A 8 14.337 -7.896 -5.517 1.00 73.35 H new ATOM 0 HB ILE A 8 12.871 -8.433 -2.900 1.00 74.51 H new ATOM 0 HG12 ILE A 8 14.866 -6.658 -2.320 1.00 73.12 H new ATOM 0 HG13 ILE A 8 14.421 -6.118 -3.926 1.00 73.12 H new ATOM 0 HG21 ILE A 8 15.116 -8.946 -2.025 1.00 30.41 H new ATOM 0 HG22 ILE A 8 14.658 -10.046 -3.347 1.00 30.41 H new ATOM 0 HG23 ILE A 8 15.799 -8.715 -3.652 1.00 30.41 H new ATOM 0 HD11 ILE A 8 13.161 -4.908 -2.214 1.00 32.12 H new ATOM 0 HD12 ILE A 8 12.067 -5.895 -3.213 1.00 32.12 H new ATOM 0 HD13 ILE A 8 12.520 -6.443 -1.582 1.00 32.12 H new ATOM 112 N ALA A 9 11.792 -9.944 -5.206 1.00 3.21 N ATOM 113 CA ALA A 9 11.309 -11.283 -5.517 1.00 73.15 C ATOM 114 C ALA A 9 11.195 -11.489 -7.024 1.00 60.11 C ATOM 115 O ALA A 9 10.851 -12.576 -7.487 1.00 51.41 O ATOM 116 CB ALA A 9 9.965 -11.529 -4.846 1.00 44.44 C ATOM 0 H ALA A 9 11.066 -9.293 -4.907 1.00 3.21 H new ATOM 0 HA ALA A 9 12.032 -12.002 -5.132 1.00 73.15 H new ATOM 0 HB1 ALA A 9 9.616 -12.533 -5.087 1.00 44.44 H new ATOM 0 HB2 ALA A 9 10.075 -11.433 -3.766 1.00 44.44 H new ATOM 0 HB3 ALA A 9 9.240 -10.798 -5.204 1.00 44.44 H new ATOM 122 N ASN A 10 11.486 -10.438 -7.784 1.00 71.20 N ATOM 123 CA ASN A 10 11.415 -10.504 -9.239 1.00 72.12 C ATOM 124 C ASN A 10 12.693 -11.102 -9.820 1.00 34.23 C ATOM 125 O ASN A 10 12.753 -11.437 -11.003 1.00 44.14 O ATOM 126 CB ASN A 10 11.180 -9.109 -9.823 1.00 23.32 C ATOM 127 CG ASN A 10 10.310 -9.141 -11.064 1.00 42.15 C ATOM 128 OD1 ASN A 10 9.091 -9.289 -10.978 1.00 61.21 O ATOM 129 ND2 ASN A 10 10.935 -9.002 -12.228 1.00 52.41 N ATOM 0 H ASN A 10 11.773 -9.531 -7.416 1.00 71.20 H new ATOM 0 HA ASN A 10 10.578 -11.149 -9.508 1.00 72.12 H new ATOM 0 HB2 ASN A 10 10.710 -8.477 -9.069 1.00 23.32 H new ATOM 0 HB3 ASN A 10 12.140 -8.654 -10.067 1.00 23.32 H new ATOM 0 HD21 ASN A 10 10.402 -9.016 -13.098 1.00 52.41 H new ATOM 0 HD22 ASN A 10 11.948 -8.882 -12.252 1.00 52.41 H new ATOM 136 N THR A 11 13.713 -11.235 -8.978 1.00 41.10 N ATOM 137 CA THR A 11 14.990 -11.792 -9.407 1.00 11.15 C ATOM 138 C THR A 11 15.309 -13.079 -8.654 1.00 12.52 C ATOM 139 O THR A 11 16.058 -13.925 -9.141 1.00 30.30 O ATOM 140 CB THR A 11 16.140 -10.789 -9.196 1.00 14.34 C ATOM 141 OG1 THR A 11 17.355 -11.316 -9.738 1.00 44.22 O ATOM 142 CG2 THR A 11 16.328 -10.485 -7.717 1.00 40.40 C ATOM 0 H THR A 11 13.680 -10.965 -7.995 1.00 41.10 H new ATOM 0 HA THR A 11 14.898 -12.010 -10.471 1.00 11.15 H new ATOM 0 HB THR A 11 15.885 -9.863 -9.711 1.00 14.34 H new ATOM 0 HG1 THR A 11 18.081 -10.672 -9.601 1.00 44.22 H new ATOM 0 HG21 THR A 11 17.145 -9.775 -7.593 1.00 40.40 H new ATOM 0 HG22 THR A 11 15.410 -10.056 -7.314 1.00 40.40 H new ATOM 0 HG23 THR A 11 16.563 -11.406 -7.183 1.00 40.40 H new ATOM 150 N VAL A 12 14.735 -13.220 -7.463 1.00 51.02 N ATOM 151 CA VAL A 12 14.957 -14.405 -6.644 1.00 32.25 C ATOM 152 C VAL A 12 14.521 -15.669 -7.376 1.00 21.31 C ATOM 153 O VAL A 12 14.931 -16.775 -7.023 1.00 44.43 O ATOM 154 CB VAL A 12 14.198 -14.313 -5.306 1.00 43.31 C ATOM 155 CG1 VAL A 12 14.567 -13.034 -4.570 1.00 44.31 C ATOM 156 CG2 VAL A 12 12.697 -14.389 -5.539 1.00 60.32 C ATOM 0 H VAL A 12 14.113 -12.528 -7.044 1.00 51.02 H new ATOM 0 HA VAL A 12 16.027 -14.455 -6.444 1.00 32.25 H new ATOM 0 HB VAL A 12 14.489 -15.159 -4.684 1.00 43.31 H new ATOM 0 HG11 VAL A 12 14.021 -12.986 -3.628 1.00 44.31 H new ATOM 0 HG12 VAL A 12 15.638 -13.026 -4.370 1.00 44.31 H new ATOM 0 HG13 VAL A 12 14.306 -12.172 -5.184 1.00 44.31 H new ATOM 0 HG21 VAL A 12 12.177 -14.323 -4.584 1.00 60.32 H new ATOM 0 HG22 VAL A 12 12.386 -13.564 -6.180 1.00 60.32 H new ATOM 0 HG23 VAL A 12 12.451 -15.335 -6.021 1.00 60.32 H new ATOM 166 N GLN A 13 13.688 -15.498 -8.397 1.00 50.41 N ATOM 167 CA GLN A 13 13.196 -16.626 -9.179 1.00 45.34 C ATOM 168 C GLN A 13 14.348 -17.518 -9.630 1.00 71.23 C ATOM 169 O GLN A 13 14.257 -18.744 -9.569 1.00 55.14 O ATOM 170 CB GLN A 13 12.415 -16.128 -10.396 1.00 52.43 C ATOM 171 CG GLN A 13 11.321 -15.130 -10.050 1.00 43.13 C ATOM 172 CD GLN A 13 10.383 -14.866 -11.212 1.00 24.03 C ATOM 173 OE1 GLN A 13 10.278 -13.739 -11.696 1.00 1.31 O ATOM 174 NE2 GLN A 13 9.695 -15.907 -11.666 1.00 25.11 N ATOM 0 H GLN A 13 13.340 -14.589 -8.702 1.00 50.41 H new ATOM 0 HA GLN A 13 12.531 -17.213 -8.545 1.00 45.34 H new ATOM 0 HB2 GLN A 13 13.109 -15.665 -11.098 1.00 52.43 H new ATOM 0 HB3 GLN A 13 11.968 -16.982 -10.905 1.00 52.43 H new ATOM 0 HG2 GLN A 13 10.747 -15.505 -9.203 1.00 43.13 H new ATOM 0 HG3 GLN A 13 11.777 -14.191 -9.736 1.00 43.13 H new ATOM 0 HE21 GLN A 13 9.813 -16.824 -11.235 1.00 25.11 H new ATOM 0 HE22 GLN A 13 9.048 -15.790 -12.446 1.00 25.11 H new ATOM 183 N ALA A 14 15.431 -16.895 -10.083 1.00 71.02 N ATOM 184 CA ALA A 14 16.601 -17.633 -10.543 1.00 32.01 C ATOM 185 C ALA A 14 17.867 -17.143 -9.848 1.00 52.14 C ATOM 186 O ALA A 14 18.960 -17.650 -10.100 1.00 13.34 O ATOM 187 CB ALA A 14 16.743 -17.509 -12.053 1.00 21.43 C ATOM 0 H ALA A 14 15.522 -15.881 -10.141 1.00 71.02 H new ATOM 0 HA ALA A 14 16.461 -18.683 -10.288 1.00 32.01 H new ATOM 0 HB1 ALA A 14 17.621 -18.065 -12.383 1.00 21.43 H new ATOM 0 HB2 ALA A 14 15.854 -17.914 -12.537 1.00 21.43 H new ATOM 0 HB3 ALA A 14 16.856 -16.459 -12.323 1.00 21.43 H new ATOM 193 N ALA A 15 17.712 -16.154 -8.975 1.00 13.44 N ATOM 194 CA ALA A 15 18.842 -15.596 -8.243 1.00 65.21 C ATOM 195 C ALA A 15 18.837 -16.058 -6.790 1.00 4.43 C ATOM 196 O ALA A 15 19.891 -16.193 -6.169 1.00 4.10 O ATOM 197 CB ALA A 15 18.821 -14.077 -8.316 1.00 41.45 C ATOM 0 H ALA A 15 16.814 -15.722 -8.757 1.00 13.44 H new ATOM 0 HA ALA A 15 19.759 -15.958 -8.709 1.00 65.21 H new ATOM 0 HB1 ALA A 15 19.671 -13.674 -7.765 1.00 41.45 H new ATOM 0 HB2 ALA A 15 18.882 -13.762 -9.358 1.00 41.45 H new ATOM 0 HB3 ALA A 15 17.895 -13.704 -7.878 1.00 41.45 H new ATOM 203 N GLN A 16 17.645 -16.297 -6.254 1.00 11.33 N ATOM 204 CA GLN A 16 17.504 -16.742 -4.872 1.00 41.43 C ATOM 205 C GLN A 16 18.312 -15.855 -3.930 1.00 33.21 C ATOM 206 O GLN A 16 18.788 -16.311 -2.891 1.00 15.15 O ATOM 207 CB GLN A 16 17.955 -18.197 -4.735 1.00 1.25 C ATOM 208 CG GLN A 16 17.343 -19.124 -5.772 1.00 64.12 C ATOM 209 CD GLN A 16 17.789 -20.563 -5.604 1.00 31.34 C ATOM 210 OE1 GLN A 16 18.792 -20.986 -6.179 1.00 24.15 O ATOM 211 NE2 GLN A 16 17.043 -21.325 -4.812 1.00 24.23 N ATOM 0 H GLN A 16 16.763 -16.190 -6.755 1.00 11.33 H new ATOM 0 HA GLN A 16 16.452 -16.668 -4.597 1.00 41.43 H new ATOM 0 HB2 GLN A 16 19.041 -18.241 -4.816 1.00 1.25 H new ATOM 0 HB3 GLN A 16 17.695 -18.557 -3.740 1.00 1.25 H new ATOM 0 HG2 GLN A 16 16.256 -19.074 -5.702 1.00 64.12 H new ATOM 0 HG3 GLN A 16 17.615 -18.777 -6.769 1.00 64.12 H new ATOM 0 HE21 GLN A 16 16.220 -20.933 -4.355 1.00 24.23 H new ATOM 0 HE22 GLN A 16 17.294 -22.302 -4.661 1.00 24.23 H new ATOM 220 N GLN A 17 18.462 -14.588 -4.301 1.00 41.11 N ATOM 221 CA GLN A 17 19.213 -13.638 -3.489 1.00 24.54 C ATOM 222 C GLN A 17 20.693 -14.007 -3.449 1.00 32.10 C ATOM 223 O GLN A 17 21.329 -13.950 -2.396 1.00 65.14 O ATOM 224 CB GLN A 17 18.649 -13.592 -2.068 1.00 31.23 C ATOM 225 CG GLN A 17 17.130 -13.599 -2.016 1.00 73.11 C ATOM 226 CD GLN A 17 16.594 -13.648 -0.599 1.00 1.33 C ATOM 227 OE1 GLN A 17 16.779 -14.635 0.113 1.00 31.15 O ATOM 228 NE2 GLN A 17 15.926 -12.579 -0.181 1.00 52.01 N ATOM 0 H GLN A 17 18.074 -14.195 -5.159 1.00 41.11 H new ATOM 0 HA GLN A 17 19.115 -12.652 -3.944 1.00 24.54 H new ATOM 0 HB2 GLN A 17 19.027 -14.447 -1.508 1.00 31.23 H new ATOM 0 HB3 GLN A 17 19.017 -12.696 -1.569 1.00 31.23 H new ATOM 0 HG2 GLN A 17 16.749 -12.707 -2.514 1.00 73.11 H new ATOM 0 HG3 GLN A 17 16.755 -14.459 -2.572 1.00 73.11 H new ATOM 0 HE21 GLN A 17 15.796 -11.783 -0.805 1.00 52.01 H new ATOM 0 HE22 GLN A 17 15.543 -12.554 0.764 1.00 52.01 H new ATOM 237 N HIS A 18 21.234 -14.386 -4.602 1.00 45.33 N ATOM 238 CA HIS A 18 22.640 -14.764 -4.699 1.00 51.23 C ATOM 239 C HIS A 18 23.468 -13.630 -5.296 1.00 54.34 C ATOM 240 O HIS A 18 24.229 -12.967 -4.592 1.00 44.11 O ATOM 241 CB HIS A 18 22.793 -16.025 -5.550 1.00 20.01 C ATOM 242 CG HIS A 18 22.498 -17.290 -4.804 1.00 53.11 C ATOM 243 ND1 HIS A 18 21.503 -18.169 -5.177 1.00 15.51 N ATOM 244 CD2 HIS A 18 23.075 -17.823 -3.702 1.00 32.11 C ATOM 245 CE1 HIS A 18 21.479 -19.186 -4.335 1.00 70.53 C ATOM 246 NE2 HIS A 18 22.424 -19.001 -3.431 1.00 34.31 N ATOM 0 H HIS A 18 20.721 -14.440 -5.482 1.00 45.33 H new ATOM 0 HA HIS A 18 23.006 -14.967 -3.693 1.00 51.23 H new ATOM 0 HB2 HIS A 18 22.127 -15.956 -6.410 1.00 20.01 H new ATOM 0 HB3 HIS A 18 23.811 -16.070 -5.938 1.00 20.01 H new ATOM 0 HD1 HIS A 18 20.883 -18.052 -5.978 1.00 15.51 H new ATOM 0 HD2 HIS A 18 23.895 -17.400 -3.140 1.00 32.11 H new ATOM 0 HE1 HIS A 18 20.802 -20.026 -4.378 1.00 70.53 H new ATOM 254 N ASP A 19 23.313 -13.413 -6.598 1.00 3.01 N ATOM 255 CA ASP A 19 24.046 -12.359 -7.290 1.00 1.03 C ATOM 256 C ASP A 19 23.885 -11.023 -6.571 1.00 34.10 C ATOM 257 O ASP A 19 24.802 -10.202 -6.552 1.00 74.13 O ATOM 258 CB ASP A 19 23.562 -12.236 -8.735 1.00 61.23 C ATOM 259 CG ASP A 19 24.568 -11.533 -9.625 1.00 1.20 C ATOM 260 OD1 ASP A 19 25.560 -10.995 -9.090 1.00 10.44 O ATOM 261 OD2 ASP A 19 24.364 -11.521 -10.857 1.00 22.32 O ATOM 0 H ASP A 19 22.687 -13.953 -7.195 1.00 3.01 H new ATOM 0 HA ASP A 19 25.103 -12.626 -7.291 1.00 1.03 H new ATOM 0 HB2 ASP A 19 23.361 -13.230 -9.134 1.00 61.23 H new ATOM 0 HB3 ASP A 19 22.620 -11.689 -8.754 1.00 61.23 H new ATOM 266 N SER A 20 22.712 -10.812 -5.981 1.00 62.13 N ATOM 267 CA SER A 20 22.429 -9.574 -5.265 1.00 54.34 C ATOM 268 C SER A 20 23.494 -9.302 -4.207 1.00 54.34 C ATOM 269 O SER A 20 23.881 -8.156 -3.981 1.00 4.54 O ATOM 270 CB SER A 20 21.048 -9.644 -4.610 1.00 1.24 C ATOM 271 OG SER A 20 20.025 -9.754 -5.584 1.00 44.43 O ATOM 0 H SER A 20 21.943 -11.482 -5.985 1.00 62.13 H new ATOM 0 HA SER A 20 22.441 -8.756 -5.985 1.00 54.34 H new ATOM 0 HB2 SER A 20 21.005 -10.499 -3.935 1.00 1.24 H new ATOM 0 HB3 SER A 20 20.884 -8.752 -4.005 1.00 1.24 H new ATOM 0 HG SER A 20 19.527 -10.586 -5.443 1.00 44.43 H new ATOM 277 N VAL A 21 23.963 -10.365 -3.562 1.00 51.11 N ATOM 278 CA VAL A 21 24.984 -10.243 -2.528 1.00 52.34 C ATOM 279 C VAL A 21 26.248 -9.593 -3.079 1.00 2.41 C ATOM 280 O VAL A 21 27.056 -9.046 -2.328 1.00 64.10 O ATOM 281 CB VAL A 21 25.344 -11.616 -1.931 1.00 3.35 C ATOM 282 CG1 VAL A 21 26.421 -11.469 -0.866 1.00 42.34 C ATOM 283 CG2 VAL A 21 24.106 -12.289 -1.358 1.00 51.31 C ATOM 0 H VAL A 21 23.652 -11.321 -3.737 1.00 51.11 H new ATOM 0 HA VAL A 21 24.567 -9.612 -1.743 1.00 52.34 H new ATOM 0 HB VAL A 21 25.737 -12.247 -2.728 1.00 3.35 H new ATOM 0 HG11 VAL A 21 26.663 -12.449 -0.455 1.00 42.34 H new ATOM 0 HG12 VAL A 21 27.315 -11.031 -1.310 1.00 42.34 H new ATOM 0 HG13 VAL A 21 26.058 -10.821 -0.068 1.00 42.34 H new ATOM 0 HG21 VAL A 21 24.379 -13.258 -0.940 1.00 51.31 H new ATOM 0 HG22 VAL A 21 23.681 -11.662 -0.574 1.00 51.31 H new ATOM 0 HG23 VAL A 21 23.369 -12.429 -2.149 1.00 51.31 H new ATOM 293 N LYS A 22 26.413 -9.655 -4.396 1.00 5.11 N ATOM 294 CA LYS A 22 27.579 -9.071 -5.050 1.00 14.14 C ATOM 295 C LYS A 22 27.204 -7.789 -5.786 1.00 12.43 C ATOM 296 O LYS A 22 28.017 -6.872 -5.911 1.00 1.04 O ATOM 297 CB LYS A 22 28.195 -10.072 -6.029 1.00 73.32 C ATOM 298 CG LYS A 22 29.690 -9.891 -6.225 1.00 0.15 C ATOM 299 CD LYS A 22 30.121 -10.285 -7.627 1.00 61.32 C ATOM 300 CE LYS A 22 29.753 -9.216 -8.645 1.00 23.14 C ATOM 301 NZ LYS A 22 30.895 -8.303 -8.927 1.00 63.12 N ATOM 0 H LYS A 22 25.754 -10.104 -5.032 1.00 5.11 H new ATOM 0 HA LYS A 22 28.312 -8.827 -4.281 1.00 14.14 H new ATOM 0 HB2 LYS A 22 28.004 -11.083 -5.670 1.00 73.32 H new ATOM 0 HB3 LYS A 22 27.697 -9.977 -6.994 1.00 73.32 H new ATOM 0 HG2 LYS A 22 29.959 -8.851 -6.040 1.00 0.15 H new ATOM 0 HG3 LYS A 22 30.229 -10.494 -5.495 1.00 0.15 H new ATOM 0 HD2 LYS A 22 31.198 -10.450 -7.645 1.00 61.32 H new ATOM 0 HD3 LYS A 22 29.649 -11.228 -7.902 1.00 61.32 H new ATOM 0 HE2 LYS A 22 29.431 -9.692 -9.571 1.00 23.14 H new ATOM 0 HE3 LYS A 22 28.908 -8.637 -8.274 1.00 23.14 H new ATOM 0 HZ1 LYS A 22 30.604 -7.589 -9.625 1.00 63.12 H new ATOM 0 HZ2 LYS A 22 31.186 -7.829 -8.048 1.00 63.12 H new ATOM 0 HZ3 LYS A 22 31.693 -8.852 -9.305 1.00 63.12 H new ATOM 315 N LEU A 23 25.968 -7.730 -6.270 1.00 2.50 N ATOM 316 CA LEU A 23 25.485 -6.558 -6.993 1.00 31.04 C ATOM 317 C LEU A 23 23.987 -6.367 -6.780 1.00 74.00 C ATOM 318 O LEU A 23 23.169 -7.015 -7.432 1.00 61.12 O ATOM 319 CB LEU A 23 25.786 -6.695 -8.486 1.00 23.30 C ATOM 320 CG LEU A 23 25.994 -5.388 -9.252 1.00 23.23 C ATOM 321 CD1 LEU A 23 24.729 -4.545 -9.222 1.00 71.11 C ATOM 322 CD2 LEU A 23 27.168 -4.612 -8.673 1.00 2.02 C ATOM 0 H LEU A 23 25.282 -8.479 -6.175 1.00 2.50 H new ATOM 0 HA LEU A 23 26.004 -5.682 -6.604 1.00 31.04 H new ATOM 0 HB2 LEU A 23 26.681 -7.306 -8.601 1.00 23.30 H new ATOM 0 HB3 LEU A 23 24.966 -7.240 -8.953 1.00 23.30 H new ATOM 0 HG LEU A 23 26.220 -5.630 -10.290 1.00 23.23 H new ATOM 0 HD11 LEU A 23 24.896 -3.619 -9.772 1.00 71.11 H new ATOM 0 HD12 LEU A 23 23.912 -5.099 -9.684 1.00 71.11 H new ATOM 0 HD13 LEU A 23 24.471 -4.312 -8.189 1.00 71.11 H new ATOM 0 HD21 LEU A 23 27.302 -3.685 -9.230 1.00 2.02 H new ATOM 0 HD22 LEU A 23 26.971 -4.381 -7.626 1.00 2.02 H new ATOM 0 HD23 LEU A 23 28.074 -5.214 -8.747 1.00 2.02 H new ATOM 334 N GLY A 24 23.633 -5.471 -5.864 1.00 4.44 N ATOM 335 CA GLY A 24 22.234 -5.209 -5.583 1.00 11.41 C ATOM 336 C GLY A 24 22.038 -4.404 -4.313 1.00 70.03 C ATOM 337 O GLY A 24 21.609 -4.938 -3.290 1.00 23.32 O ATOM 0 H GLY A 24 24.291 -4.922 -5.311 1.00 4.44 H new ATOM 0 HA2 GLY A 24 21.793 -4.671 -6.422 1.00 11.41 H new ATOM 0 HA3 GLY A 24 21.701 -6.156 -5.495 1.00 11.41 H new ATOM 341 N THR A 25 22.354 -3.114 -4.377 1.00 70.20 N ATOM 342 CA THR A 25 22.213 -2.235 -3.223 1.00 42.13 C ATOM 343 C THR A 25 20.767 -2.185 -2.743 1.00 42.03 C ATOM 344 O THR A 25 20.503 -1.967 -1.561 1.00 31.31 O ATOM 345 CB THR A 25 22.685 -0.804 -3.546 1.00 74.53 C ATOM 346 OG1 THR A 25 22.745 -0.026 -2.346 1.00 41.21 O ATOM 347 CG2 THR A 25 21.748 -0.138 -4.543 1.00 11.04 C ATOM 0 H THR A 25 22.709 -2.655 -5.216 1.00 70.20 H new ATOM 0 HA THR A 25 22.841 -2.647 -2.433 1.00 42.13 H new ATOM 0 HB THR A 25 23.679 -0.863 -3.990 1.00 74.53 H new ATOM 0 HG1 THR A 25 23.047 0.882 -2.559 1.00 41.21 H new ATOM 0 HG21 THR A 25 22.101 0.871 -4.756 1.00 11.04 H new ATOM 0 HG22 THR A 25 21.727 -0.718 -5.466 1.00 11.04 H new ATOM 0 HG23 THR A 25 20.744 -0.090 -4.122 1.00 11.04 H new ATOM 355 N SER A 26 19.834 -2.389 -3.668 1.00 2.42 N ATOM 356 CA SER A 26 18.414 -2.364 -3.339 1.00 12.41 C ATOM 357 C SER A 26 17.902 -3.768 -3.033 1.00 23.02 C ATOM 358 O SER A 26 16.696 -4.017 -3.044 1.00 65.35 O ATOM 359 CB SER A 26 17.612 -1.757 -4.492 1.00 2.41 C ATOM 360 OG SER A 26 18.085 -2.224 -5.743 1.00 45.44 O ATOM 0 H SER A 26 20.036 -2.573 -4.651 1.00 2.42 H new ATOM 0 HA SER A 26 18.284 -1.747 -2.450 1.00 12.41 H new ATOM 0 HB2 SER A 26 16.558 -2.012 -4.380 1.00 2.41 H new ATOM 0 HB3 SER A 26 17.683 -0.670 -4.456 1.00 2.41 H new ATOM 0 HG SER A 26 18.878 -1.712 -6.005 1.00 45.44 H new ATOM 366 N ILE A 27 18.828 -4.681 -2.759 1.00 72.35 N ATOM 367 CA ILE A 27 18.471 -6.060 -2.449 1.00 65.33 C ATOM 368 C ILE A 27 19.215 -6.556 -1.214 1.00 4.32 C ATOM 369 O ILE A 27 18.657 -7.277 -0.387 1.00 12.41 O ATOM 370 CB ILE A 27 18.778 -7.000 -3.630 1.00 75.13 C ATOM 371 CG1 ILE A 27 18.017 -6.549 -4.879 1.00 64.44 C ATOM 372 CG2 ILE A 27 18.417 -8.434 -3.273 1.00 61.40 C ATOM 373 CD1 ILE A 27 18.816 -5.626 -5.772 1.00 61.04 C ATOM 0 H ILE A 27 19.830 -4.491 -2.745 1.00 72.35 H new ATOM 0 HA ILE A 27 17.399 -6.072 -2.254 1.00 65.33 H new ATOM 0 HB ILE A 27 19.846 -6.957 -3.842 1.00 75.13 H new ATOM 0 HG12 ILE A 27 17.720 -7.428 -5.451 1.00 64.44 H new ATOM 0 HG13 ILE A 27 17.101 -6.043 -4.574 1.00 64.44 H new ATOM 0 HG21 ILE A 27 18.640 -9.086 -4.117 1.00 61.40 H new ATOM 0 HG22 ILE A 27 18.998 -8.751 -2.407 1.00 61.40 H new ATOM 0 HG23 ILE A 27 17.354 -8.494 -3.038 1.00 61.40 H new ATOM 0 HD11 ILE A 27 18.215 -5.347 -6.637 1.00 61.04 H new ATOM 0 HD12 ILE A 27 19.090 -4.729 -5.216 1.00 61.04 H new ATOM 0 HD13 ILE A 27 19.719 -6.136 -6.107 1.00 61.04 H new ATOM 385 N VAL A 28 20.480 -6.163 -1.094 1.00 14.33 N ATOM 386 CA VAL A 28 21.300 -6.564 0.043 1.00 63.15 C ATOM 387 C VAL A 28 20.652 -6.156 1.360 1.00 14.14 C ATOM 388 O VAL A 28 20.891 -6.772 2.399 1.00 3.11 O ATOM 389 CB VAL A 28 22.709 -5.946 -0.037 1.00 21.34 C ATOM 390 CG1 VAL A 28 23.512 -6.590 -1.157 1.00 3.33 C ATOM 391 CG2 VAL A 28 22.620 -4.440 -0.231 1.00 32.24 C ATOM 0 H VAL A 28 20.958 -5.568 -1.770 1.00 14.33 H new ATOM 0 HA VAL A 28 21.384 -7.650 0.005 1.00 63.15 H new ATOM 0 HB VAL A 28 23.225 -6.138 0.904 1.00 21.34 H new ATOM 0 HG11 VAL A 28 24.504 -6.141 -1.198 1.00 3.33 H new ATOM 0 HG12 VAL A 28 23.606 -7.660 -0.969 1.00 3.33 H new ATOM 0 HG13 VAL A 28 23.002 -6.432 -2.107 1.00 3.33 H new ATOM 0 HG21 VAL A 28 23.624 -4.020 -0.285 1.00 32.24 H new ATOM 0 HG22 VAL A 28 22.086 -4.223 -1.156 1.00 32.24 H new ATOM 0 HG23 VAL A 28 22.086 -3.996 0.609 1.00 32.24 H new ATOM 401 N ASP A 29 19.829 -5.114 1.311 1.00 71.24 N ATOM 402 CA ASP A 29 19.143 -4.624 2.501 1.00 43.23 C ATOM 403 C ASP A 29 17.736 -5.204 2.595 1.00 72.40 C ATOM 404 O ASP A 29 16.870 -4.651 3.273 1.00 31.05 O ATOM 405 CB ASP A 29 19.078 -3.096 2.484 1.00 1.25 C ATOM 406 CG ASP A 29 20.453 -2.457 2.516 1.00 72.35 C ATOM 407 OD1 ASP A 29 20.550 -1.244 2.234 1.00 25.24 O ATOM 408 OD2 ASP A 29 21.431 -3.170 2.822 1.00 71.32 O ATOM 0 H ASP A 29 19.621 -4.592 0.460 1.00 71.24 H new ATOM 0 HA ASP A 29 19.708 -4.947 3.375 1.00 43.23 H new ATOM 0 HB2 ASP A 29 18.549 -2.768 1.589 1.00 1.25 H new ATOM 0 HB3 ASP A 29 18.500 -2.750 3.341 1.00 1.25 H new ATOM 413 N ILE A 30 17.515 -6.321 1.910 1.00 52.04 N ATOM 414 CA ILE A 30 16.213 -6.976 1.916 1.00 14.15 C ATOM 415 C ILE A 30 16.338 -8.444 2.310 1.00 54.14 C ATOM 416 O ILE A 30 15.566 -8.947 3.127 1.00 43.12 O ATOM 417 CB ILE A 30 15.528 -6.881 0.540 1.00 34.23 C ATOM 418 CG1 ILE A 30 15.327 -5.416 0.146 1.00 61.51 C ATOM 419 CG2 ILE A 30 14.196 -7.617 0.560 1.00 63.23 C ATOM 420 CD1 ILE A 30 14.529 -4.623 1.156 1.00 54.40 C ATOM 0 H ILE A 30 18.221 -6.791 1.344 1.00 52.04 H new ATOM 0 HA ILE A 30 15.601 -6.456 2.653 1.00 14.15 H new ATOM 0 HB ILE A 30 16.171 -7.353 -0.203 1.00 34.23 H new ATOM 0 HG12 ILE A 30 16.302 -4.946 0.016 1.00 61.51 H new ATOM 0 HG13 ILE A 30 14.821 -5.374 -0.819 1.00 61.51 H new ATOM 0 HG21 ILE A 30 13.724 -7.541 -0.419 1.00 63.23 H new ATOM 0 HG22 ILE A 30 14.364 -8.667 0.802 1.00 63.23 H new ATOM 0 HG23 ILE A 30 13.545 -7.171 1.312 1.00 63.23 H new ATOM 0 HD11 ILE A 30 14.426 -3.594 0.811 1.00 54.40 H new ATOM 0 HD12 ILE A 30 13.541 -5.068 1.269 1.00 54.40 H new ATOM 0 HD13 ILE A 30 15.044 -4.634 2.116 1.00 54.40 H new ATOM 432 N VAL A 31 17.316 -9.127 1.723 1.00 1.35 N ATOM 433 CA VAL A 31 17.545 -10.537 2.014 1.00 11.14 C ATOM 434 C VAL A 31 18.149 -10.721 3.402 1.00 13.21 C ATOM 435 O VAL A 31 18.024 -11.785 4.008 1.00 5.42 O ATOM 436 CB VAL A 31 18.477 -11.181 0.971 1.00 4.03 C ATOM 437 CG1 VAL A 31 19.768 -10.385 0.845 1.00 75.25 C ATOM 438 CG2 VAL A 31 18.768 -12.628 1.339 1.00 61.32 C ATOM 0 H VAL A 31 17.962 -8.726 1.043 1.00 1.35 H new ATOM 0 HA VAL A 31 16.574 -11.030 1.976 1.00 11.14 H new ATOM 0 HB VAL A 31 17.975 -11.169 0.004 1.00 4.03 H new ATOM 0 HG11 VAL A 31 20.414 -10.855 0.104 1.00 75.25 H new ATOM 0 HG12 VAL A 31 19.538 -9.366 0.533 1.00 75.25 H new ATOM 0 HG13 VAL A 31 20.277 -10.363 1.808 1.00 75.25 H new ATOM 0 HG21 VAL A 31 19.428 -13.068 0.591 1.00 61.32 H new ATOM 0 HG22 VAL A 31 19.250 -12.665 2.316 1.00 61.32 H new ATOM 0 HG23 VAL A 31 17.834 -13.189 1.374 1.00 61.32 H new ATOM 448 N ALA A 32 18.803 -9.676 3.900 1.00 73.50 N ATOM 449 CA ALA A 32 19.424 -9.722 5.218 1.00 51.42 C ATOM 450 C ALA A 32 18.718 -8.782 6.190 1.00 62.31 C ATOM 451 O ALA A 32 18.532 -9.111 7.361 1.00 64.03 O ATOM 452 CB ALA A 32 20.900 -9.368 5.118 1.00 65.54 C ATOM 0 H ALA A 32 18.916 -8.788 3.411 1.00 73.50 H new ATOM 0 HA ALA A 32 19.330 -10.738 5.602 1.00 51.42 H new ATOM 0 HB1 ALA A 32 21.351 -9.406 6.109 1.00 65.54 H new ATOM 0 HB2 ALA A 32 21.402 -10.081 4.463 1.00 65.54 H new ATOM 0 HB3 ALA A 32 21.006 -8.363 4.710 1.00 65.54 H new ATOM 458 N ASN A 33 18.328 -7.612 5.696 1.00 13.33 N ATOM 459 CA ASN A 33 17.643 -6.624 6.523 1.00 42.14 C ATOM 460 C ASN A 33 16.132 -6.823 6.469 1.00 74.13 C ATOM 461 O ASN A 33 15.498 -7.124 7.479 1.00 1.15 O ATOM 462 CB ASN A 33 17.999 -5.209 6.062 1.00 2.24 C ATOM 463 CG ASN A 33 19.127 -4.603 6.875 1.00 11.04 C ATOM 464 OD1 ASN A 33 20.263 -4.512 6.410 1.00 21.01 O ATOM 465 ND2 ASN A 33 18.817 -4.185 8.097 1.00 21.22 N ATOM 0 H ASN A 33 18.474 -7.324 4.728 1.00 13.33 H new ATOM 0 HA ASN A 33 17.972 -6.758 7.553 1.00 42.14 H new ATOM 0 HB2 ASN A 33 18.285 -5.234 5.010 1.00 2.24 H new ATOM 0 HB3 ASN A 33 17.117 -4.572 6.138 1.00 2.24 H new ATOM 0 HD21 ASN A 33 19.534 -3.769 8.691 1.00 21.22 H new ATOM 0 HD22 ASN A 33 17.862 -4.280 8.442 1.00 21.22 H new ATOM 472 N GLY A 34 15.560 -6.653 5.280 1.00 34.44 N ATOM 473 CA GLY A 34 14.127 -6.819 5.116 1.00 2.11 C ATOM 474 C GLY A 34 13.630 -8.141 5.666 1.00 14.10 C ATOM 475 O GLY A 34 12.484 -8.248 6.103 1.00 75.13 O ATOM 0 H GLY A 34 16.063 -6.404 4.428 1.00 34.44 H new ATOM 0 HA2 GLY A 34 13.610 -6.002 5.619 1.00 2.11 H new ATOM 0 HA3 GLY A 34 13.875 -6.752 4.058 1.00 2.11 H new ATOM 479 N VAL A 35 14.492 -9.152 5.644 1.00 44.12 N ATOM 480 CA VAL A 35 14.134 -10.474 6.143 1.00 1.15 C ATOM 481 C VAL A 35 13.672 -10.406 7.595 1.00 72.24 C ATOM 482 O VAL A 35 12.846 -11.207 8.032 1.00 2.41 O ATOM 483 CB VAL A 35 15.318 -11.453 6.039 1.00 61.45 C ATOM 484 CG1 VAL A 35 16.422 -11.063 7.009 1.00 44.51 C ATOM 485 CG2 VAL A 35 14.854 -12.879 6.293 1.00 35.41 C ATOM 0 H VAL A 35 15.444 -9.081 5.286 1.00 44.12 H new ATOM 0 HA VAL A 35 13.316 -10.837 5.520 1.00 1.15 H new ATOM 0 HB VAL A 35 15.721 -11.401 5.028 1.00 61.45 H new ATOM 0 HG11 VAL A 35 17.250 -11.767 6.920 1.00 44.51 H new ATOM 0 HG12 VAL A 35 16.774 -10.058 6.775 1.00 44.51 H new ATOM 0 HG13 VAL A 35 16.035 -11.084 8.028 1.00 44.51 H new ATOM 0 HG21 VAL A 35 15.704 -13.557 6.215 1.00 35.41 H new ATOM 0 HG22 VAL A 35 14.424 -12.949 7.292 1.00 35.41 H new ATOM 0 HG23 VAL A 35 14.102 -13.154 5.554 1.00 35.41 H new ATOM 495 N GLY A 36 14.210 -9.444 8.337 1.00 2.35 N ATOM 496 CA GLY A 36 13.840 -9.289 9.732 1.00 5.42 C ATOM 497 C GLY A 36 12.418 -8.793 9.903 1.00 21.54 C ATOM 498 O GLY A 36 11.833 -8.923 10.979 1.00 33.44 O ATOM 0 H GLY A 36 14.895 -8.769 7.998 1.00 2.35 H new ATOM 0 HA2 GLY A 36 13.952 -10.245 10.243 1.00 5.42 H new ATOM 0 HA3 GLY A 36 14.525 -8.590 10.211 1.00 5.42 H new ATOM 502 N LEU A 37 11.860 -8.223 8.841 1.00 3.34 N ATOM 503 CA LEU A 37 10.497 -7.704 8.879 1.00 62.30 C ATOM 504 C LEU A 37 9.489 -8.797 8.536 1.00 5.30 C ATOM 505 O LEU A 37 8.348 -8.771 8.999 1.00 62.02 O ATOM 506 CB LEU A 37 10.349 -6.534 7.905 1.00 12.34 C ATOM 507 CG LEU A 37 10.924 -5.196 8.371 1.00 4.05 C ATOM 508 CD1 LEU A 37 12.445 -5.234 8.355 1.00 34.23 C ATOM 509 CD2 LEU A 37 10.408 -4.061 7.500 1.00 42.44 C ATOM 0 H LEU A 37 12.330 -8.108 7.943 1.00 3.34 H new ATOM 0 HA LEU A 37 10.295 -7.354 9.891 1.00 62.30 H new ATOM 0 HB2 LEU A 37 10.830 -6.806 6.966 1.00 12.34 H new ATOM 0 HB3 LEU A 37 9.289 -6.397 7.692 1.00 12.34 H new ATOM 0 HG LEU A 37 10.596 -5.019 9.395 1.00 4.05 H new ATOM 0 HD11 LEU A 37 12.836 -4.273 8.690 1.00 34.23 H new ATOM 0 HD12 LEU A 37 12.796 -6.021 9.022 1.00 34.23 H new ATOM 0 HD13 LEU A 37 12.793 -5.435 7.342 1.00 34.23 H new ATOM 0 HD21 LEU A 37 10.828 -3.117 7.847 1.00 42.44 H new ATOM 0 HD22 LEU A 37 10.705 -4.232 6.465 1.00 42.44 H new ATOM 0 HD23 LEU A 37 9.321 -4.019 7.563 1.00 42.44 H new