USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 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= -0.084 X(o=-0.084,f=0) USER MOD Single : A 16 GLN : amide:sc= -0.0336 K(o=-0.034,f=-1) USER MOD Single : A 17 GLN : amide:sc= -1.44 K(o=-1.4,f=-2.2) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -32:sc= 0.00569 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.229 -4.678 -3.315 1.00 53.34 N ATOM 33 CA GLY A 3 6.566 -4.650 -3.878 1.00 23.13 C ATOM 34 C GLY A 3 7.634 -4.431 -2.824 1.00 32.20 C ATOM 35 O GLY A 3 8.753 -4.025 -3.139 1.00 24.44 O ATOM 0 HA2 GLY A 3 6.758 -5.589 -4.396 1.00 23.13 H new ATOM 0 HA3 GLY A 3 6.627 -3.857 -4.623 1.00 23.13 H new ATOM 39 N LEU A 4 7.288 -4.698 -1.570 1.00 30.45 N ATOM 40 CA LEU A 4 8.225 -4.527 -0.465 1.00 12.35 C ATOM 41 C LEU A 4 9.251 -5.655 -0.440 1.00 41.15 C ATOM 42 O LEU A 4 10.457 -5.410 -0.429 1.00 61.05 O ATOM 43 CB LEU A 4 7.471 -4.479 0.866 1.00 45.21 C ATOM 44 CG LEU A 4 6.457 -3.345 1.023 1.00 64.24 C ATOM 45 CD1 LEU A 4 5.110 -3.751 0.446 1.00 32.14 C ATOM 46 CD2 LEU A 4 6.317 -2.953 2.486 1.00 24.33 C ATOM 0 H LEU A 4 6.366 -5.034 -1.293 1.00 30.45 H new ATOM 0 HA LEU A 4 8.753 -3.585 -0.612 1.00 12.35 H new ATOM 0 HB2 LEU A 4 6.949 -5.427 0.999 1.00 45.21 H new ATOM 0 HB3 LEU A 4 8.201 -4.401 1.672 1.00 45.21 H new ATOM 0 HG LEU A 4 6.820 -2.479 0.470 1.00 64.24 H new ATOM 0 HD11 LEU A 4 4.401 -2.932 0.566 1.00 32.14 H new ATOM 0 HD12 LEU A 4 5.222 -3.981 -0.614 1.00 32.14 H new ATOM 0 HD13 LEU A 4 4.740 -4.632 0.971 1.00 32.14 H new ATOM 0 HD21 LEU A 4 5.591 -2.145 2.578 1.00 24.33 H new ATOM 0 HD22 LEU A 4 5.977 -3.813 3.062 1.00 24.33 H new ATOM 0 HD23 LEU A 4 7.282 -2.619 2.867 1.00 24.33 H new ATOM 58 N ALA A 5 8.764 -6.891 -0.435 1.00 33.35 N ATOM 59 CA ALA A 5 9.638 -8.057 -0.416 1.00 64.13 C ATOM 60 C ALA A 5 9.467 -8.892 -1.681 1.00 42.41 C ATOM 61 O ALA A 5 10.377 -9.615 -2.086 1.00 12.23 O ATOM 62 CB ALA A 5 9.364 -8.903 0.818 1.00 62.51 C ATOM 0 H ALA A 5 7.768 -7.111 -0.444 1.00 33.35 H new ATOM 0 HA ALA A 5 10.669 -7.706 -0.380 1.00 64.13 H new ATOM 0 HB1 ALA A 5 10.024 -9.770 0.818 1.00 62.51 H new ATOM 0 HB2 ALA A 5 9.545 -8.309 1.714 1.00 62.51 H new ATOM 0 HB3 ALA A 5 8.326 -9.237 0.807 1.00 62.51 H new ATOM 68 N GLU A 6 8.295 -8.786 -2.300 1.00 23.40 N ATOM 69 CA GLU A 6 8.006 -9.534 -3.518 1.00 52.42 C ATOM 70 C GLU A 6 9.004 -9.187 -4.619 1.00 63.41 C ATOM 71 O GLU A 6 9.480 -10.065 -5.338 1.00 62.23 O ATOM 72 CB GLU A 6 6.582 -9.241 -3.996 1.00 32.51 C ATOM 73 CG GLU A 6 5.531 -10.135 -3.359 1.00 72.11 C ATOM 74 CD GLU A 6 4.155 -9.943 -3.968 1.00 64.40 C ATOM 75 OE1 GLU A 6 3.183 -10.511 -3.427 1.00 4.13 O ATOM 76 OE2 GLU A 6 4.051 -9.227 -4.985 1.00 51.22 O ATOM 0 H GLU A 6 7.532 -8.191 -1.979 1.00 23.40 H new ATOM 0 HA GLU A 6 8.095 -10.596 -3.292 1.00 52.42 H new ATOM 0 HB2 GLU A 6 6.342 -8.200 -3.779 1.00 32.51 H new ATOM 0 HB3 GLU A 6 6.540 -9.359 -5.079 1.00 32.51 H new ATOM 0 HG2 GLU A 6 5.831 -11.177 -3.469 1.00 72.11 H new ATOM 0 HG3 GLU A 6 5.483 -9.928 -2.290 1.00 72.11 H new ATOM 83 N ALA A 7 9.316 -7.902 -4.744 1.00 1.40 N ATOM 84 CA ALA A 7 10.258 -7.439 -5.755 1.00 44.22 C ATOM 85 C ALA A 7 11.610 -8.127 -5.602 1.00 4.03 C ATOM 86 O ALA A 7 12.166 -8.648 -6.569 1.00 55.05 O ATOM 87 CB ALA A 7 10.421 -5.928 -5.673 1.00 74.14 C ATOM 0 H ALA A 7 8.930 -7.162 -4.157 1.00 1.40 H new ATOM 0 HA ALA A 7 9.857 -7.698 -6.735 1.00 44.22 H new ATOM 0 HB1 ALA A 7 11.127 -5.596 -6.434 1.00 74.14 H new ATOM 0 HB2 ALA A 7 9.456 -5.448 -5.840 1.00 74.14 H new ATOM 0 HB3 ALA A 7 10.796 -5.656 -4.686 1.00 74.14 H new ATOM 93 N ILE A 8 12.135 -8.125 -4.381 1.00 0.41 N ATOM 94 CA ILE A 8 13.422 -8.749 -4.102 1.00 21.32 C ATOM 95 C ILE A 8 13.364 -10.255 -4.334 1.00 61.32 C ATOM 96 O ILE A 8 14.323 -10.856 -4.818 1.00 31.34 O ATOM 97 CB ILE A 8 13.876 -8.482 -2.655 1.00 12.44 C ATOM 98 CG1 ILE A 8 14.054 -6.980 -2.422 1.00 51.24 C ATOM 99 CG2 ILE A 8 15.169 -9.226 -2.359 1.00 2.02 C ATOM 100 CD1 ILE A 8 12.818 -6.302 -1.874 1.00 74.31 C ATOM 0 H ILE A 8 11.688 -7.698 -3.569 1.00 0.41 H new ATOM 0 HA ILE A 8 14.143 -8.305 -4.788 1.00 21.32 H new ATOM 0 HB ILE A 8 13.106 -8.848 -1.975 1.00 12.44 H new ATOM 0 HG12 ILE A 8 14.881 -6.824 -1.730 1.00 51.24 H new ATOM 0 HG13 ILE A 8 14.332 -6.505 -3.363 1.00 51.24 H new ATOM 0 HG21 ILE A 8 15.477 -9.027 -1.332 1.00 2.02 H new ATOM 0 HG22 ILE A 8 15.011 -10.297 -2.489 1.00 2.02 H new ATOM 0 HG23 ILE A 8 15.948 -8.889 -3.043 1.00 2.02 H new ATOM 0 HD11 ILE A 8 13.018 -5.240 -1.734 1.00 74.31 H new ATOM 0 HD12 ILE A 8 11.993 -6.427 -2.576 1.00 74.31 H new ATOM 0 HD13 ILE A 8 12.551 -6.750 -0.917 1.00 74.31 H new ATOM 112 N ALA A 9 12.232 -10.859 -3.988 1.00 53.30 N ATOM 113 CA ALA A 9 12.047 -12.294 -4.162 1.00 54.15 C ATOM 114 C ALA A 9 11.676 -12.629 -5.603 1.00 54.52 C ATOM 115 O ALA A 9 11.468 -13.792 -5.946 1.00 44.55 O ATOM 116 CB ALA A 9 10.980 -12.808 -3.208 1.00 34.44 C ATOM 0 H ALA A 9 11.429 -10.376 -3.585 1.00 53.30 H new ATOM 0 HA ALA A 9 12.992 -12.787 -3.933 1.00 54.15 H new ATOM 0 HB1 ALA A 9 10.852 -13.881 -3.349 1.00 34.44 H new ATOM 0 HB2 ALA A 9 11.285 -12.611 -2.180 1.00 34.44 H new ATOM 0 HB3 ALA A 9 10.037 -12.301 -3.410 1.00 34.44 H new ATOM 122 N ASN A 10 11.593 -11.601 -6.442 1.00 50.10 N ATOM 123 CA ASN A 10 11.245 -11.786 -7.846 1.00 63.52 C ATOM 124 C ASN A 10 12.477 -12.158 -8.667 1.00 34.11 C ATOM 125 O ASN A 10 12.363 -12.643 -9.793 1.00 43.23 O ATOM 126 CB ASN A 10 10.609 -10.514 -8.408 1.00 42.42 C ATOM 127 CG ASN A 10 9.629 -10.803 -9.528 1.00 73.23 C ATOM 128 OD1 ASN A 10 10.011 -10.893 -10.695 1.00 70.11 O ATOM 129 ND2 ASN A 10 8.356 -10.950 -9.177 1.00 65.44 N ATOM 0 H ASN A 10 11.762 -10.632 -6.174 1.00 50.10 H new ATOM 0 HA ASN A 10 10.526 -12.602 -7.912 1.00 63.52 H new ATOM 0 HB2 ASN A 10 10.094 -9.984 -7.607 1.00 42.42 H new ATOM 0 HB3 ASN A 10 11.392 -9.852 -8.776 1.00 42.42 H new ATOM 0 HD21 ASN A 10 7.651 -11.146 -9.887 1.00 65.44 H new ATOM 0 HD22 ASN A 10 8.084 -10.867 -8.197 1.00 65.44 H new ATOM 136 N THR A 11 13.654 -11.928 -8.094 1.00 63.24 N ATOM 137 CA THR A 11 14.907 -12.238 -8.772 1.00 11.21 C ATOM 138 C THR A 11 15.633 -13.389 -8.086 1.00 20.30 C ATOM 139 O THR A 11 16.375 -14.136 -8.724 1.00 24.24 O ATOM 140 CB THR A 11 15.839 -11.012 -8.817 1.00 21.30 C ATOM 141 OG1 THR A 11 16.970 -11.288 -9.651 1.00 3.44 O ATOM 142 CG2 THR A 11 16.311 -10.640 -7.420 1.00 1.24 C ATOM 0 H THR A 11 13.766 -11.528 -7.162 1.00 63.24 H new ATOM 0 HA THR A 11 14.652 -12.529 -9.791 1.00 11.21 H new ATOM 0 HB THR A 11 15.280 -10.172 -9.230 1.00 21.30 H new ATOM 0 HG1 THR A 11 17.557 -10.504 -9.676 1.00 3.44 H new ATOM 0 HG21 THR A 11 16.968 -9.772 -7.477 1.00 1.24 H new ATOM 0 HG22 THR A 11 15.449 -10.403 -6.796 1.00 1.24 H new ATOM 0 HG23 THR A 11 16.855 -11.478 -6.984 1.00 1.24 H new ATOM 150 N VAL A 12 15.414 -13.528 -6.782 1.00 74.53 N ATOM 151 CA VAL A 12 16.046 -14.591 -6.010 1.00 20.02 C ATOM 152 C VAL A 12 15.833 -15.950 -6.667 1.00 41.14 C ATOM 153 O VAL A 12 16.667 -16.846 -6.545 1.00 62.40 O ATOM 154 CB VAL A 12 15.501 -14.639 -4.570 1.00 1.30 C ATOM 155 CG1 VAL A 12 15.707 -13.301 -3.876 1.00 41.23 C ATOM 156 CG2 VAL A 12 14.030 -15.028 -4.570 1.00 44.30 C ATOM 0 H VAL A 12 14.804 -12.918 -6.238 1.00 74.53 H new ATOM 0 HA VAL A 12 17.113 -14.368 -5.980 1.00 20.02 H new ATOM 0 HB VAL A 12 16.054 -15.397 -4.016 1.00 1.30 H new ATOM 0 HG11 VAL A 12 15.316 -13.354 -2.860 1.00 41.23 H new ATOM 0 HG12 VAL A 12 16.771 -13.068 -3.843 1.00 41.23 H new ATOM 0 HG13 VAL A 12 15.182 -12.521 -4.427 1.00 41.23 H new ATOM 0 HG21 VAL A 12 13.661 -15.057 -3.545 1.00 44.30 H new ATOM 0 HG22 VAL A 12 13.460 -14.295 -5.140 1.00 44.30 H new ATOM 0 HG23 VAL A 12 13.914 -16.011 -5.025 1.00 44.30 H new ATOM 166 N GLN A 13 14.711 -16.094 -7.365 1.00 62.22 N ATOM 167 CA GLN A 13 14.389 -17.345 -8.042 1.00 52.43 C ATOM 168 C GLN A 13 15.544 -17.797 -8.929 1.00 23.33 C ATOM 169 O GLN A 13 15.767 -18.994 -9.112 1.00 52.42 O ATOM 170 CB GLN A 13 13.120 -17.182 -8.881 1.00 60.43 C ATOM 171 CG GLN A 13 11.859 -17.012 -8.050 1.00 74.31 C ATOM 172 CD GLN A 13 10.908 -18.185 -8.186 1.00 32.22 C ATOM 173 OE1 GLN A 13 10.549 -18.826 -7.197 1.00 51.23 O ATOM 174 NE2 GLN A 13 10.494 -18.473 -9.414 1.00 53.02 N ATOM 0 H GLN A 13 14.011 -15.361 -7.476 1.00 62.22 H new ATOM 0 HA GLN A 13 14.219 -18.107 -7.282 1.00 52.43 H new ATOM 0 HB2 GLN A 13 13.235 -16.316 -9.533 1.00 60.43 H new ATOM 0 HB3 GLN A 13 13.006 -18.054 -9.525 1.00 60.43 H new ATOM 0 HG2 GLN A 13 12.133 -16.891 -7.002 1.00 74.31 H new ATOM 0 HG3 GLN A 13 11.349 -16.098 -8.354 1.00 74.31 H new ATOM 0 HE21 GLN A 13 10.817 -17.915 -10.205 1.00 53.02 H new ATOM 0 HE22 GLN A 13 9.853 -19.252 -9.567 1.00 53.02 H new ATOM 183 N ALA A 14 16.276 -16.833 -9.477 1.00 4.25 N ATOM 184 CA ALA A 14 17.410 -17.132 -10.342 1.00 60.54 C ATOM 185 C ALA A 14 18.671 -16.424 -9.860 1.00 65.22 C ATOM 186 O ALA A 14 19.607 -16.210 -10.630 1.00 41.22 O ATOM 187 CB ALA A 14 17.097 -16.737 -11.778 1.00 34.31 C ATOM 0 H ALA A 14 16.104 -15.837 -9.337 1.00 4.25 H new ATOM 0 HA ALA A 14 17.591 -18.206 -10.303 1.00 60.54 H new ATOM 0 HB1 ALA A 14 17.953 -16.966 -12.413 1.00 34.31 H new ATOM 0 HB2 ALA A 14 16.227 -17.293 -12.127 1.00 34.31 H new ATOM 0 HB3 ALA A 14 16.887 -15.668 -11.824 1.00 34.31 H new ATOM 193 N ALA A 15 18.689 -16.063 -8.581 1.00 44.34 N ATOM 194 CA ALA A 15 19.837 -15.380 -7.997 1.00 14.43 C ATOM 195 C ALA A 15 20.217 -15.996 -6.655 1.00 11.24 C ATOM 196 O ALA A 15 21.384 -16.300 -6.410 1.00 41.40 O ATOM 197 CB ALA A 15 19.541 -13.896 -7.834 1.00 32.14 C ATOM 0 H ALA A 15 17.922 -16.232 -7.930 1.00 44.34 H new ATOM 0 HA ALA A 15 20.683 -15.498 -8.674 1.00 14.43 H new ATOM 0 HB1 ALA A 15 20.407 -13.398 -7.397 1.00 32.14 H new ATOM 0 HB2 ALA A 15 19.325 -13.459 -8.809 1.00 32.14 H new ATOM 0 HB3 ALA A 15 18.679 -13.767 -7.179 1.00 32.14 H new ATOM 203 N GLN A 16 19.224 -16.176 -5.789 1.00 65.42 N ATOM 204 CA GLN A 16 19.457 -16.755 -4.471 1.00 72.22 C ATOM 205 C GLN A 16 20.378 -15.867 -3.641 1.00 54.12 C ATOM 206 O GLN A 16 21.235 -16.360 -2.909 1.00 43.51 O ATOM 207 CB GLN A 16 20.062 -18.154 -4.604 1.00 51.35 C ATOM 208 CG GLN A 16 19.310 -19.052 -5.573 1.00 71.21 C ATOM 209 CD GLN A 16 19.567 -20.525 -5.322 1.00 75.10 C ATOM 210 OE1 GLN A 16 20.468 -20.890 -4.566 1.00 73.14 O ATOM 211 NE2 GLN A 16 18.773 -21.381 -5.956 1.00 4.10 N ATOM 0 H GLN A 16 18.252 -15.930 -5.976 1.00 65.42 H new ATOM 0 HA GLN A 16 18.497 -16.829 -3.960 1.00 72.22 H new ATOM 0 HB2 GLN A 16 21.097 -18.063 -4.934 1.00 51.35 H new ATOM 0 HB3 GLN A 16 20.081 -18.628 -3.622 1.00 51.35 H new ATOM 0 HG2 GLN A 16 18.241 -18.854 -5.491 1.00 71.21 H new ATOM 0 HG3 GLN A 16 19.603 -18.805 -6.593 1.00 71.21 H new ATOM 0 HE21 GLN A 16 18.039 -21.034 -6.573 1.00 4.10 H new ATOM 0 HE22 GLN A 16 18.898 -22.385 -5.825 1.00 4.10 H new ATOM 220 N GLN A 17 20.193 -14.556 -3.761 1.00 64.14 N ATOM 221 CA GLN A 17 21.009 -13.600 -3.023 1.00 0.45 C ATOM 222 C GLN A 17 22.472 -13.691 -3.444 1.00 72.51 C ATOM 223 O GLN A 17 23.376 -13.578 -2.616 1.00 32.25 O ATOM 224 CB GLN A 17 20.883 -13.845 -1.518 1.00 22.10 C ATOM 225 CG GLN A 17 19.454 -14.085 -1.058 1.00 63.42 C ATOM 226 CD GLN A 17 19.349 -14.283 0.441 1.00 1.12 C ATOM 227 OE1 GLN A 17 20.134 -13.725 1.209 1.00 32.30 O ATOM 228 NE2 GLN A 17 18.376 -15.080 0.867 1.00 51.12 N ATOM 0 H GLN A 17 19.486 -14.132 -4.362 1.00 64.14 H new ATOM 0 HA GLN A 17 20.646 -12.598 -3.253 1.00 0.45 H new ATOM 0 HB2 GLN A 17 21.493 -14.707 -1.246 1.00 22.10 H new ATOM 0 HB3 GLN A 17 21.289 -12.986 -0.983 1.00 22.10 H new ATOM 0 HG2 GLN A 17 18.834 -13.238 -1.353 1.00 63.42 H new ATOM 0 HG3 GLN A 17 19.056 -14.964 -1.565 1.00 63.42 H new ATOM 0 HE21 GLN A 17 17.748 -15.522 0.196 1.00 51.12 H new ATOM 0 HE22 GLN A 17 18.257 -15.250 1.866 1.00 51.12 H new ATOM 237 N HIS A 18 22.698 -13.898 -4.738 1.00 0.13 N ATOM 238 CA HIS A 18 24.052 -14.005 -5.269 1.00 50.15 C ATOM 239 C HIS A 18 24.414 -12.768 -6.087 1.00 20.34 C ATOM 240 O HIS A 18 25.208 -11.935 -5.650 1.00 41.24 O ATOM 241 CB HIS A 18 24.185 -15.259 -6.134 1.00 44.21 C ATOM 242 CG HIS A 18 25.493 -15.350 -6.859 1.00 32.30 C ATOM 243 ND1 HIS A 18 25.627 -15.085 -8.205 1.00 51.05 N ATOM 244 CD2 HIS A 18 26.729 -15.678 -6.417 1.00 23.43 C ATOM 245 CE1 HIS A 18 26.889 -15.248 -8.560 1.00 51.35 C ATOM 246 NE2 HIS A 18 27.579 -15.607 -7.493 1.00 71.42 N ATOM 0 H HIS A 18 21.962 -13.995 -5.437 1.00 0.13 H new ATOM 0 HA HIS A 18 24.741 -14.078 -4.428 1.00 50.15 H new ATOM 0 HB2 HIS A 18 24.066 -16.140 -5.503 1.00 44.21 H new ATOM 0 HB3 HIS A 18 23.374 -15.276 -6.862 1.00 44.21 H new ATOM 0 HD2 HIS A 18 26.997 -15.946 -5.406 1.00 23.43 H new ATOM 0 HE1 HIS A 18 27.288 -15.111 -9.554 1.00 51.35 H new ATOM 0 HE2 HIS A 18 28.580 -15.800 -7.472 1.00 71.42 H new ATOM 254 N ASP A 19 23.827 -12.657 -7.273 1.00 44.12 N ATOM 255 CA ASP A 19 24.088 -11.522 -8.151 1.00 72.14 C ATOM 256 C ASP A 19 23.763 -10.207 -7.450 1.00 44.32 C ATOM 257 O ASP A 19 24.384 -9.178 -7.720 1.00 73.43 O ATOM 258 CB ASP A 19 23.267 -11.645 -9.436 1.00 64.43 C ATOM 259 CG ASP A 19 24.064 -12.249 -10.576 1.00 41.33 C ATOM 260 OD1 ASP A 19 23.569 -13.209 -11.203 1.00 43.14 O ATOM 261 OD2 ASP A 19 25.182 -11.760 -10.842 1.00 20.21 O ATOM 0 H ASP A 19 23.168 -13.338 -7.649 1.00 44.12 H new ATOM 0 HA ASP A 19 25.148 -11.526 -8.404 1.00 72.14 H new ATOM 0 HB2 ASP A 19 22.388 -12.261 -9.245 1.00 64.43 H new ATOM 0 HB3 ASP A 19 22.908 -10.659 -9.730 1.00 64.43 H new ATOM 266 N SER A 20 22.787 -10.247 -6.550 1.00 33.35 N ATOM 267 CA SER A 20 22.376 -9.058 -5.813 1.00 42.50 C ATOM 268 C SER A 20 23.558 -8.445 -5.068 1.00 45.24 C ATOM 269 O SER A 20 23.600 -7.237 -4.832 1.00 61.33 O ATOM 270 CB SER A 20 21.260 -9.403 -4.825 1.00 64.21 C ATOM 271 OG SER A 20 20.253 -10.184 -5.446 1.00 4.43 O ATOM 0 H SER A 20 22.265 -11.091 -6.313 1.00 33.35 H new ATOM 0 HA SER A 20 22.002 -8.328 -6.531 1.00 42.50 H new ATOM 0 HB2 SER A 20 21.676 -9.947 -3.977 1.00 64.21 H new ATOM 0 HB3 SER A 20 20.822 -8.486 -4.431 1.00 64.21 H new ATOM 0 HG SER A 20 19.552 -10.393 -4.794 1.00 4.43 H new ATOM 277 N VAL A 21 24.519 -9.287 -4.700 1.00 71.05 N ATOM 278 CA VAL A 21 25.703 -8.830 -3.983 1.00 42.15 C ATOM 279 C VAL A 21 26.575 -7.946 -4.869 1.00 15.03 C ATOM 280 O VAL A 21 27.333 -7.110 -4.376 1.00 62.55 O ATOM 281 CB VAL A 21 26.544 -10.016 -3.475 1.00 61.00 C ATOM 282 CG1 VAL A 21 27.740 -9.520 -2.676 1.00 55.31 C ATOM 283 CG2 VAL A 21 25.688 -10.956 -2.640 1.00 70.53 C ATOM 0 H VAL A 21 24.500 -10.290 -4.887 1.00 71.05 H new ATOM 0 HA VAL A 21 25.352 -8.251 -3.129 1.00 42.15 H new ATOM 0 HB VAL A 21 26.918 -10.569 -4.337 1.00 61.00 H new ATOM 0 HG11 VAL A 21 28.322 -10.372 -2.325 1.00 55.31 H new ATOM 0 HG12 VAL A 21 28.365 -8.890 -3.309 1.00 55.31 H new ATOM 0 HG13 VAL A 21 27.391 -8.942 -1.820 1.00 55.31 H new ATOM 0 HG21 VAL A 21 26.298 -11.788 -2.289 1.00 70.53 H new ATOM 0 HG22 VAL A 21 25.284 -10.416 -1.784 1.00 70.53 H new ATOM 0 HG23 VAL A 21 24.868 -11.338 -3.248 1.00 70.53 H new ATOM 293 N LYS A 22 26.461 -8.135 -6.179 1.00 14.00 N ATOM 294 CA LYS A 22 27.236 -7.354 -7.135 1.00 61.14 C ATOM 295 C LYS A 22 26.383 -6.253 -7.757 1.00 4.41 C ATOM 296 O LYS A 22 26.885 -5.177 -8.087 1.00 14.23 O ATOM 297 CB LYS A 22 27.794 -8.263 -8.233 1.00 41.54 C ATOM 298 CG LYS A 22 29.158 -7.831 -8.745 1.00 33.42 C ATOM 299 CD LYS A 22 29.776 -8.889 -9.644 1.00 52.32 C ATOM 300 CE LYS A 22 30.455 -9.982 -8.834 1.00 20.02 C ATOM 301 NZ LYS A 22 31.097 -11.003 -9.708 1.00 10.32 N ATOM 0 H LYS A 22 25.839 -8.823 -6.603 1.00 14.00 H new ATOM 0 HA LYS A 22 28.064 -6.889 -6.600 1.00 61.14 H new ATOM 0 HB2 LYS A 22 27.865 -9.281 -7.849 1.00 41.54 H new ATOM 0 HB3 LYS A 22 27.092 -8.285 -9.067 1.00 41.54 H new ATOM 0 HG2 LYS A 22 29.061 -6.895 -9.296 1.00 33.42 H new ATOM 0 HG3 LYS A 22 29.820 -7.637 -7.901 1.00 33.42 H new ATOM 0 HD2 LYS A 22 29.003 -9.329 -10.274 1.00 52.32 H new ATOM 0 HD3 LYS A 22 30.503 -8.423 -10.309 1.00 52.32 H new ATOM 0 HE2 LYS A 22 31.207 -9.537 -8.183 1.00 20.02 H new ATOM 0 HE3 LYS A 22 29.721 -10.466 -8.190 1.00 20.02 H new ATOM 0 HZ1 LYS A 22 31.549 -11.731 -9.118 1.00 10.32 H new ATOM 0 HZ2 LYS A 22 30.376 -11.446 -10.312 1.00 10.32 H new ATOM 0 HZ3 LYS A 22 31.816 -10.546 -10.305 1.00 10.32 H new ATOM 315 N LEU A 23 25.093 -6.527 -7.913 1.00 10.21 N ATOM 316 CA LEU A 23 24.170 -5.558 -8.494 1.00 13.14 C ATOM 317 C LEU A 23 22.999 -5.291 -7.554 1.00 15.24 C ATOM 318 O LEU A 23 21.945 -5.916 -7.665 1.00 31.13 O ATOM 319 CB LEU A 23 23.652 -6.062 -9.842 1.00 33.03 C ATOM 320 CG LEU A 23 24.713 -6.545 -10.830 1.00 63.54 C ATOM 321 CD1 LEU A 23 24.122 -7.562 -11.794 1.00 74.40 C ATOM 322 CD2 LEU A 23 25.308 -5.370 -11.592 1.00 10.33 C ATOM 0 H LEU A 23 24.662 -7.412 -7.645 1.00 10.21 H new ATOM 0 HA LEU A 23 24.711 -4.624 -8.646 1.00 13.14 H new ATOM 0 HB2 LEU A 23 22.956 -6.880 -9.658 1.00 33.03 H new ATOM 0 HB3 LEU A 23 23.084 -5.260 -10.313 1.00 33.03 H new ATOM 0 HG LEU A 23 25.511 -7.029 -10.267 1.00 63.54 H new ATOM 0 HD11 LEU A 23 24.892 -7.894 -12.490 1.00 74.40 H new ATOM 0 HD12 LEU A 23 23.745 -8.418 -11.234 1.00 74.40 H new ATOM 0 HD13 LEU A 23 23.304 -7.104 -12.350 1.00 74.40 H new ATOM 0 HD21 LEU A 23 26.062 -5.734 -12.291 1.00 10.33 H new ATOM 0 HD22 LEU A 23 24.520 -4.857 -12.143 1.00 10.33 H new ATOM 0 HD23 LEU A 23 25.770 -4.677 -10.889 1.00 10.33 H new ATOM 334 N GLY A 24 23.190 -4.355 -6.628 1.00 61.14 N ATOM 335 CA GLY A 24 22.141 -4.020 -5.684 1.00 14.11 C ATOM 336 C GLY A 24 22.619 -4.062 -4.246 1.00 61.42 C ATOM 337 O GLY A 24 22.669 -5.128 -3.631 1.00 60.21 O ATOM 0 H GLY A 24 24.053 -3.823 -6.516 1.00 61.14 H new ATOM 0 HA2 GLY A 24 21.760 -3.024 -5.908 1.00 14.11 H new ATOM 0 HA3 GLY A 24 21.310 -4.714 -5.808 1.00 14.11 H new ATOM 341 N THR A 25 22.974 -2.900 -3.708 1.00 3.04 N ATOM 342 CA THR A 25 23.454 -2.809 -2.335 1.00 2.35 C ATOM 343 C THR A 25 22.311 -2.513 -1.371 1.00 34.11 C ATOM 344 O THR A 25 22.424 -2.746 -0.168 1.00 3.14 O ATOM 345 CB THR A 25 24.530 -1.716 -2.187 1.00 22.41 C ATOM 346 OG1 THR A 25 25.145 -1.805 -0.897 1.00 33.24 O ATOM 347 CG2 THR A 25 23.926 -0.333 -2.372 1.00 54.21 C ATOM 0 H THR A 25 22.938 -2.008 -4.202 1.00 3.04 H new ATOM 0 HA THR A 25 23.892 -3.776 -2.089 1.00 2.35 H new ATOM 0 HB THR A 25 25.283 -1.872 -2.959 1.00 22.41 H new ATOM 0 HG1 THR A 25 24.490 -2.129 -0.244 1.00 33.24 H new ATOM 0 HG21 THR A 25 24.705 0.422 -2.263 1.00 54.21 H new ATOM 0 HG22 THR A 25 23.485 -0.259 -3.366 1.00 54.21 H new ATOM 0 HG23 THR A 25 23.154 -0.169 -1.620 1.00 54.21 H new ATOM 355 N SER A 26 21.208 -1.999 -1.908 1.00 24.33 N ATOM 356 CA SER A 26 20.044 -1.669 -1.094 1.00 43.10 C ATOM 357 C SER A 26 19.093 -2.858 -0.999 1.00 0.14 C ATOM 358 O SER A 26 18.199 -2.885 -0.153 1.00 12.35 O ATOM 359 CB SER A 26 19.312 -0.461 -1.681 1.00 54.00 C ATOM 360 OG SER A 26 19.893 0.753 -1.237 1.00 73.04 O ATOM 0 H SER A 26 21.097 -1.802 -2.903 1.00 24.33 H new ATOM 0 HA SER A 26 20.391 -1.423 -0.090 1.00 43.10 H new ATOM 0 HB2 SER A 26 19.344 -0.506 -2.770 1.00 54.00 H new ATOM 0 HB3 SER A 26 18.262 -0.492 -1.391 1.00 54.00 H new ATOM 0 HG SER A 26 19.408 1.510 -1.628 1.00 73.04 H new ATOM 366 N ILE A 27 19.293 -3.839 -1.872 1.00 51.11 N ATOM 367 CA ILE A 27 18.454 -5.031 -1.886 1.00 64.13 C ATOM 368 C ILE A 27 19.103 -6.168 -1.104 1.00 73.53 C ATOM 369 O ILE A 27 18.415 -6.988 -0.495 1.00 64.43 O ATOM 370 CB ILE A 27 18.175 -5.506 -3.325 1.00 1.15 C ATOM 371 CG1 ILE A 27 17.765 -4.323 -4.205 1.00 24.33 C ATOM 372 CG2 ILE A 27 17.094 -6.576 -3.328 1.00 55.24 C ATOM 373 CD1 ILE A 27 18.930 -3.660 -4.906 1.00 60.34 C ATOM 0 H ILE A 27 20.028 -3.832 -2.579 1.00 51.11 H new ATOM 0 HA ILE A 27 17.511 -4.759 -1.413 1.00 64.13 H new ATOM 0 HB ILE A 27 19.088 -5.939 -3.734 1.00 1.15 H new ATOM 0 HG12 ILE A 27 17.050 -4.667 -4.952 1.00 24.33 H new ATOM 0 HG13 ILE A 27 17.253 -3.583 -3.590 1.00 24.33 H new ATOM 0 HG21 ILE A 27 16.908 -6.902 -4.351 1.00 55.24 H new ATOM 0 HG22 ILE A 27 17.422 -7.426 -2.730 1.00 55.24 H new ATOM 0 HG23 ILE A 27 16.176 -6.167 -2.904 1.00 55.24 H new ATOM 0 HD11 ILE A 27 18.566 -2.830 -5.512 1.00 60.34 H new ATOM 0 HD12 ILE A 27 19.636 -3.285 -4.164 1.00 60.34 H new ATOM 0 HD13 ILE A 27 19.429 -4.386 -5.548 1.00 60.34 H new ATOM 385 N VAL A 28 20.431 -6.211 -1.124 1.00 62.01 N ATOM 386 CA VAL A 28 21.174 -7.246 -0.415 1.00 14.04 C ATOM 387 C VAL A 28 20.814 -7.262 1.067 1.00 63.21 C ATOM 388 O VAL A 28 20.940 -8.288 1.735 1.00 33.44 O ATOM 389 CB VAL A 28 22.694 -7.046 -0.561 1.00 31.43 C ATOM 390 CG1 VAL A 28 23.153 -7.443 -1.956 1.00 10.34 C ATOM 391 CG2 VAL A 28 23.073 -5.605 -0.255 1.00 24.31 C ATOM 0 H VAL A 28 21.015 -5.541 -1.624 1.00 62.01 H new ATOM 0 HA VAL A 28 20.896 -8.200 -0.864 1.00 14.04 H new ATOM 0 HB VAL A 28 23.199 -7.691 0.158 1.00 31.43 H new ATOM 0 HG11 VAL A 28 24.230 -7.295 -2.041 1.00 10.34 H new ATOM 0 HG12 VAL A 28 22.916 -8.492 -2.132 1.00 10.34 H new ATOM 0 HG13 VAL A 28 22.643 -6.827 -2.696 1.00 10.34 H new ATOM 0 HG21 VAL A 28 24.151 -5.481 -0.363 1.00 24.31 H new ATOM 0 HG22 VAL A 28 22.560 -4.939 -0.949 1.00 24.31 H new ATOM 0 HG23 VAL A 28 22.780 -5.361 0.766 1.00 24.31 H new ATOM 401 N ASP A 29 20.367 -6.119 1.574 1.00 54.11 N ATOM 402 CA ASP A 29 19.987 -6.001 2.977 1.00 70.30 C ATOM 403 C ASP A 29 18.472 -6.079 3.138 1.00 0.23 C ATOM 404 O ASP A 29 17.916 -5.583 4.119 1.00 5.01 O ATOM 405 CB ASP A 29 20.508 -4.687 3.560 1.00 52.41 C ATOM 406 CG ASP A 29 21.949 -4.788 4.020 1.00 52.01 C ATOM 407 OD1 ASP A 29 22.417 -5.921 4.260 1.00 42.22 O ATOM 408 OD2 ASP A 29 22.609 -3.735 4.139 1.00 15.42 O ATOM 0 H ASP A 29 20.259 -5.260 1.034 1.00 54.11 H new ATOM 0 HA ASP A 29 20.435 -6.833 3.521 1.00 70.30 H new ATOM 0 HB2 ASP A 29 20.424 -3.901 2.809 1.00 52.41 H new ATOM 0 HB3 ASP A 29 19.881 -4.392 4.402 1.00 52.41 H new ATOM 413 N ILE A 30 17.810 -6.702 2.170 1.00 62.53 N ATOM 414 CA ILE A 30 16.360 -6.844 2.205 1.00 71.42 C ATOM 415 C ILE A 30 15.952 -8.313 2.245 1.00 21.20 C ATOM 416 O ILE A 30 14.995 -8.685 2.924 1.00 11.43 O ATOM 417 CB ILE A 30 15.699 -6.173 0.987 1.00 52.14 C ATOM 418 CG1 ILE A 30 16.017 -4.676 0.966 1.00 24.55 C ATOM 419 CG2 ILE A 30 14.195 -6.400 1.008 1.00 14.54 C ATOM 420 CD1 ILE A 30 15.434 -3.919 2.139 1.00 43.34 C ATOM 0 H ILE A 30 18.255 -7.117 1.351 1.00 62.53 H new ATOM 0 HA ILE A 30 16.017 -6.349 3.113 1.00 71.42 H new ATOM 0 HB ILE A 30 16.102 -6.624 0.080 1.00 52.14 H new ATOM 0 HG12 ILE A 30 17.099 -4.542 0.959 1.00 24.55 H new ATOM 0 HG13 ILE A 30 15.637 -4.245 0.040 1.00 24.55 H new ATOM 0 HG21 ILE A 30 13.742 -5.920 0.141 1.00 14.54 H new ATOM 0 HG22 ILE A 30 13.988 -7.470 0.979 1.00 14.54 H new ATOM 0 HG23 ILE A 30 13.775 -5.974 1.919 1.00 14.54 H new ATOM 0 HD11 ILE A 30 15.699 -2.865 2.059 1.00 43.34 H new ATOM 0 HD12 ILE A 30 14.349 -4.022 2.135 1.00 43.34 H new ATOM 0 HD13 ILE A 30 15.834 -4.324 3.069 1.00 43.34 H new ATOM 432 N VAL A 31 16.686 -9.146 1.514 1.00 43.23 N ATOM 433 CA VAL A 31 16.403 -10.575 1.468 1.00 64.43 C ATOM 434 C VAL A 31 17.020 -11.296 2.661 1.00 63.41 C ATOM 435 O VAL A 31 16.549 -12.357 3.070 1.00 71.13 O ATOM 436 CB VAL A 31 16.933 -11.211 0.168 1.00 13.33 C ATOM 437 CG1 VAL A 31 18.449 -11.105 0.101 1.00 34.20 C ATOM 438 CG2 VAL A 31 16.486 -12.661 0.064 1.00 32.14 C ATOM 0 H VAL A 31 17.481 -8.855 0.945 1.00 43.23 H new ATOM 0 HA VAL A 31 15.319 -10.684 1.502 1.00 64.43 H new ATOM 0 HB VAL A 31 16.517 -10.665 -0.679 1.00 13.33 H new ATOM 0 HG11 VAL A 31 18.805 -11.559 -0.824 1.00 34.20 H new ATOM 0 HG12 VAL A 31 18.742 -10.055 0.126 1.00 34.20 H new ATOM 0 HG13 VAL A 31 18.888 -11.624 0.953 1.00 34.20 H new ATOM 0 HG21 VAL A 31 16.869 -13.094 -0.860 1.00 32.14 H new ATOM 0 HG22 VAL A 31 16.871 -13.222 0.915 1.00 32.14 H new ATOM 0 HG23 VAL A 31 15.397 -12.707 0.062 1.00 32.14 H new ATOM 448 N ALA A 32 18.078 -10.713 3.216 1.00 55.20 N ATOM 449 CA ALA A 32 18.758 -11.298 4.364 1.00 30.14 C ATOM 450 C ALA A 32 18.547 -10.453 5.616 1.00 23.55 C ATOM 451 O ALA A 32 18.493 -10.978 6.728 1.00 1.41 O ATOM 452 CB ALA A 32 20.243 -11.454 4.075 1.00 64.34 C ATOM 0 H ALA A 32 18.482 -9.836 2.888 1.00 55.20 H new ATOM 0 HA ALA A 32 18.329 -12.283 4.545 1.00 30.14 H new ATOM 0 HB1 ALA A 32 20.738 -11.892 4.941 1.00 64.34 H new ATOM 0 HB2 ALA A 32 20.379 -12.105 3.211 1.00 64.34 H new ATOM 0 HB3 ALA A 32 20.677 -10.477 3.865 1.00 64.34 H new ATOM 458 N ASN A 33 18.430 -9.143 5.428 1.00 71.12 N ATOM 459 CA ASN A 33 18.226 -8.226 6.543 1.00 4.40 C ATOM 460 C ASN A 33 16.761 -7.816 6.650 1.00 34.11 C ATOM 461 O ASN A 33 16.113 -8.049 7.670 1.00 2.51 O ATOM 462 CB ASN A 33 19.104 -6.983 6.375 1.00 34.30 C ATOM 463 CG ASN A 33 20.338 -7.024 7.255 1.00 42.02 C ATOM 464 OD1 ASN A 33 20.480 -6.226 8.182 1.00 60.42 O ATOM 465 ND2 ASN A 33 21.239 -7.956 6.967 1.00 20.31 N ATOM 0 H ASN A 33 18.473 -8.692 4.514 1.00 71.12 H new ATOM 0 HA ASN A 33 18.508 -8.742 7.461 1.00 4.40 H new ATOM 0 HB2 ASN A 33 19.408 -6.894 5.332 1.00 34.30 H new ATOM 0 HB3 ASN A 33 18.520 -6.094 6.614 1.00 34.30 H new ATOM 0 HD21 ASN A 33 22.090 -8.032 7.524 1.00 20.31 H new ATOM 0 HD22 ASN A 33 21.080 -8.596 6.189 1.00 20.31 H new ATOM 472 N GLY A 34 16.243 -7.205 5.589 1.00 62.15 N ATOM 473 CA GLY A 34 14.858 -6.773 5.583 1.00 33.31 C ATOM 474 C GLY A 34 13.898 -7.901 5.905 1.00 73.42 C ATOM 475 O GLY A 34 12.817 -7.671 6.447 1.00 54.14 O ATOM 0 H GLY A 34 16.759 -7.001 4.733 1.00 62.15 H new ATOM 0 HA2 GLY A 34 14.728 -5.971 6.309 1.00 33.31 H new ATOM 0 HA3 GLY A 34 14.614 -6.360 4.604 1.00 33.31 H new ATOM 479 N VAL A 35 14.292 -9.126 5.569 1.00 12.20 N ATOM 480 CA VAL A 35 13.458 -10.294 5.825 1.00 62.32 C ATOM 481 C VAL A 35 13.111 -10.408 7.305 1.00 61.31 C ATOM 482 O VAL A 35 12.081 -10.973 7.670 1.00 52.10 O ATOM 483 CB VAL A 35 14.155 -11.591 5.371 1.00 53.22 C ATOM 484 CG1 VAL A 35 15.362 -11.884 6.249 1.00 73.44 C ATOM 485 CG2 VAL A 35 13.176 -12.755 5.389 1.00 61.31 C ATOM 0 H VAL A 35 15.183 -9.335 5.119 1.00 12.20 H new ATOM 0 HA VAL A 35 12.542 -10.161 5.249 1.00 62.32 H new ATOM 0 HB VAL A 35 14.505 -11.457 4.348 1.00 53.22 H new ATOM 0 HG11 VAL A 35 15.841 -12.804 5.913 1.00 73.44 H new ATOM 0 HG12 VAL A 35 16.071 -11.059 6.180 1.00 73.44 H new ATOM 0 HG13 VAL A 35 15.040 -12.000 7.284 1.00 73.44 H new ATOM 0 HG21 VAL A 35 13.685 -13.663 5.066 1.00 61.31 H new ATOM 0 HG22 VAL A 35 12.794 -12.894 6.400 1.00 61.31 H new ATOM 0 HG23 VAL A 35 12.347 -12.544 4.714 1.00 61.31 H new ATOM 495 N GLY A 36 13.979 -9.867 8.154 1.00 21.03 N ATOM 496 CA GLY A 36 13.747 -9.918 9.586 1.00 75.21 C ATOM 497 C GLY A 36 12.371 -9.409 9.968 1.00 1.14 C ATOM 498 O GLY A 36 11.708 -9.981 10.834 1.00 15.23 O ATOM 0 H GLY A 36 14.839 -9.394 7.876 1.00 21.03 H new ATOM 0 HA2 GLY A 36 13.861 -10.945 9.933 1.00 75.21 H new ATOM 0 HA3 GLY A 36 14.505 -9.324 10.095 1.00 75.21 H new ATOM 502 N LEU A 37 11.941 -8.330 9.324 1.00 43.14 N ATOM 503 CA LEU A 37 10.636 -7.742 9.602 1.00 13.40 C ATOM 504 C LEU A 37 9.531 -8.495 8.868 1.00 42.14 C ATOM 505 O LEU A 37 8.409 -8.612 9.363 1.00 44.13 O ATOM 506 CB LEU A 37 10.621 -6.267 9.194 1.00 22.34 C ATOM 507 CG LEU A 37 11.525 -5.338 10.005 1.00 43.11 C ATOM 508 CD1 LEU A 37 12.967 -5.450 9.533 1.00 54.14 C ATOM 509 CD2 LEU A 37 11.039 -3.899 9.904 1.00 62.52 C ATOM 0 H LEU A 37 12.478 -7.844 8.605 1.00 43.14 H new ATOM 0 HA LEU A 37 10.452 -7.818 10.674 1.00 13.40 H new ATOM 0 HB2 LEU A 37 10.910 -6.198 8.145 1.00 22.34 H new ATOM 0 HB3 LEU A 37 9.597 -5.901 9.268 1.00 22.34 H new ATOM 0 HG LEU A 37 11.482 -5.643 11.051 1.00 43.11 H new ATOM 0 HD11 LEU A 37 13.595 -4.782 10.122 1.00 54.14 H new ATOM 0 HD12 LEU A 37 13.312 -6.476 9.658 1.00 54.14 H new ATOM 0 HD13 LEU A 37 13.028 -5.172 8.481 1.00 54.14 H new ATOM 0 HD21 LEU A 37 11.694 -3.252 10.487 1.00 62.52 H new ATOM 0 HD22 LEU A 37 11.052 -3.583 8.861 1.00 62.52 H new ATOM 0 HD23 LEU A 37 10.023 -3.830 10.291 1.00 62.52 H new