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= -0.0835 K(o=-0.084,f=-1.3!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -1.6 X(o=-1.6,f=-2) USER MOD Single : A 18 HIS : no HD1:sc= -0.127 K(o=-0.13,f=-0.78) USER MOD Single : A 20 SER OG : rot 170:sc= 0 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 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0472 K(o=-0.047,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 32 N GLY A 3 5.154 -4.132 -3.323 1.00 14.34 N ATOM 33 CA GLY A 3 6.385 -4.142 -4.091 1.00 73.00 C ATOM 34 C GLY A 3 7.607 -3.885 -3.232 1.00 13.12 C ATOM 35 O GLY A 3 8.663 -3.507 -3.739 1.00 45.12 O ATOM 0 HA2 GLY A 3 6.491 -5.106 -4.589 1.00 73.00 H new ATOM 0 HA3 GLY A 3 6.328 -3.384 -4.872 1.00 73.00 H new ATOM 39 N LEU A 4 7.464 -4.088 -1.927 1.00 34.22 N ATOM 40 CA LEU A 4 8.565 -3.874 -0.994 1.00 34.41 C ATOM 41 C LEU A 4 9.547 -5.040 -1.035 1.00 22.41 C ATOM 42 O LEU A 4 10.762 -4.842 -1.040 1.00 54.53 O ATOM 43 CB LEU A 4 8.027 -3.695 0.427 1.00 5.01 C ATOM 44 CG LEU A 4 7.022 -2.561 0.626 1.00 14.41 C ATOM 45 CD1 LEU A 4 6.219 -2.776 1.900 1.00 62.21 C ATOM 46 CD2 LEU A 4 7.734 -1.217 0.663 1.00 1.54 C ATOM 0 H LEU A 4 6.597 -4.400 -1.491 1.00 34.22 H new ATOM 0 HA LEU A 4 9.092 -2.968 -1.293 1.00 34.41 H new ATOM 0 HB2 LEU A 4 7.557 -4.629 0.736 1.00 5.01 H new ATOM 0 HB3 LEU A 4 8.872 -3.527 1.095 1.00 5.01 H new ATOM 0 HG LEU A 4 6.332 -2.561 -0.218 1.00 14.41 H new ATOM 0 HD11 LEU A 4 5.509 -1.959 2.025 1.00 62.21 H new ATOM 0 HD12 LEU A 4 5.678 -3.720 1.834 1.00 62.21 H new ATOM 0 HD13 LEU A 4 6.894 -2.804 2.755 1.00 62.21 H new ATOM 0 HD21 LEU A 4 7.003 -0.422 0.805 1.00 1.54 H new ATOM 0 HD22 LEU A 4 8.447 -1.206 1.487 1.00 1.54 H new ATOM 0 HD23 LEU A 4 8.263 -1.059 -0.277 1.00 1.54 H new ATOM 58 N ALA A 5 9.013 -6.257 -1.066 1.00 0.12 N ATOM 59 CA ALA A 5 9.843 -7.455 -1.111 1.00 14.51 C ATOM 60 C ALA A 5 9.645 -8.210 -2.421 1.00 20.25 C ATOM 61 O ALA A 5 10.527 -8.946 -2.862 1.00 20.25 O ATOM 62 CB ALA A 5 9.531 -8.357 0.074 1.00 61.23 C ATOM 0 H ALA A 5 8.009 -6.439 -1.061 1.00 0.12 H new ATOM 0 HA ALA A 5 10.887 -7.147 -1.054 1.00 14.51 H new ATOM 0 HB1 ALA A 5 10.158 -9.248 0.028 1.00 61.23 H new ATOM 0 HB2 ALA A 5 9.730 -7.821 1.002 1.00 61.23 H new ATOM 0 HB3 ALA A 5 8.482 -8.650 0.042 1.00 61.23 H new ATOM 68 N GLU A 6 8.482 -8.023 -3.037 1.00 31.43 N ATOM 69 CA GLU A 6 8.169 -8.690 -4.295 1.00 44.25 C ATOM 70 C GLU A 6 9.216 -8.365 -5.358 1.00 12.34 C ATOM 71 O GLU A 6 9.739 -9.258 -6.022 1.00 64.32 O ATOM 72 CB GLU A 6 6.781 -8.274 -4.787 1.00 64.13 C ATOM 73 CG GLU A 6 5.647 -9.041 -4.129 1.00 23.43 C ATOM 74 CD GLU A 6 4.353 -8.958 -4.914 1.00 61.25 C ATOM 75 OE1 GLU A 6 3.355 -9.569 -4.479 1.00 31.53 O ATOM 76 OE2 GLU A 6 4.338 -8.283 -5.965 1.00 2.25 O ATOM 0 H GLU A 6 7.742 -7.416 -2.686 1.00 31.43 H new ATOM 0 HA GLU A 6 8.177 -9.766 -4.118 1.00 44.25 H new ATOM 0 HB2 GLU A 6 6.643 -7.209 -4.602 1.00 64.13 H new ATOM 0 HB3 GLU A 6 6.729 -8.419 -5.866 1.00 64.13 H new ATOM 0 HG2 GLU A 6 5.935 -10.087 -4.021 1.00 23.43 H new ATOM 0 HG3 GLU A 6 5.484 -8.650 -3.125 1.00 23.43 H new ATOM 83 N ALA A 7 9.515 -7.079 -5.511 1.00 53.23 N ATOM 84 CA ALA A 7 10.499 -6.635 -6.491 1.00 32.03 C ATOM 85 C ALA A 7 11.819 -7.379 -6.319 1.00 33.14 C ATOM 86 O ALA A 7 12.402 -7.860 -7.291 1.00 2.53 O ATOM 87 CB ALA A 7 10.718 -5.134 -6.376 1.00 0.24 C ATOM 0 H ALA A 7 9.090 -6.327 -4.969 1.00 53.23 H new ATOM 0 HA ALA A 7 10.112 -6.859 -7.485 1.00 32.03 H new ATOM 0 HB1 ALA A 7 11.455 -4.816 -7.114 1.00 0.24 H new ATOM 0 HB2 ALA A 7 9.777 -4.614 -6.556 1.00 0.24 H new ATOM 0 HB3 ALA A 7 11.079 -4.895 -5.376 1.00 0.24 H new ATOM 93 N ILE A 8 12.284 -7.470 -5.077 1.00 52.23 N ATOM 94 CA ILE A 8 13.535 -8.156 -4.779 1.00 52.11 C ATOM 95 C ILE A 8 13.399 -9.661 -4.985 1.00 43.34 C ATOM 96 O ILE A 8 14.347 -10.329 -5.398 1.00 11.31 O ATOM 97 CB ILE A 8 13.994 -7.886 -3.334 1.00 21.50 C ATOM 98 CG1 ILE A 8 14.000 -6.383 -3.049 1.00 71.14 C ATOM 99 CG2 ILE A 8 15.374 -8.481 -3.097 1.00 62.32 C ATOM 100 CD1 ILE A 8 14.878 -5.593 -3.994 1.00 41.21 C ATOM 0 H ILE A 8 11.813 -7.077 -4.262 1.00 52.23 H new ATOM 0 HA ILE A 8 14.283 -7.764 -5.468 1.00 52.11 H new ATOM 0 HB ILE A 8 13.291 -8.363 -2.651 1.00 21.50 H new ATOM 0 HG12 ILE A 8 12.980 -6.005 -3.112 1.00 71.14 H new ATOM 0 HG13 ILE A 8 14.339 -6.217 -2.026 1.00 71.14 H new ATOM 0 HG21 ILE A 8 15.685 -8.282 -2.071 1.00 62.32 H new ATOM 0 HG22 ILE A 8 15.339 -9.558 -3.263 1.00 62.32 H new ATOM 0 HG23 ILE A 8 16.088 -8.030 -3.786 1.00 62.32 H new ATOM 0 HD11 ILE A 8 14.834 -4.536 -3.733 1.00 41.21 H new ATOM 0 HD12 ILE A 8 15.907 -5.944 -3.914 1.00 41.21 H new ATOM 0 HD13 ILE A 8 14.527 -5.729 -5.017 1.00 41.21 H new ATOM 112 N ALA A 9 12.214 -10.188 -4.697 1.00 12.50 N ATOM 113 CA ALA A 9 11.952 -11.613 -4.854 1.00 45.25 C ATOM 114 C ALA A 9 11.654 -11.959 -6.309 1.00 52.33 C ATOM 115 O ALA A 9 11.411 -13.117 -6.644 1.00 63.33 O ATOM 116 CB ALA A 9 10.798 -12.040 -3.961 1.00 15.44 C ATOM 0 H ALA A 9 11.419 -9.649 -4.353 1.00 12.50 H new ATOM 0 HA ALA A 9 12.848 -12.157 -4.554 1.00 45.25 H new ATOM 0 HB1 ALA A 9 10.614 -13.107 -4.089 1.00 15.44 H new ATOM 0 HB2 ALA A 9 11.049 -11.838 -2.920 1.00 15.44 H new ATOM 0 HB3 ALA A 9 9.902 -11.482 -4.233 1.00 15.44 H new ATOM 122 N ASN A 10 11.672 -10.946 -7.169 1.00 44.44 N ATOM 123 CA ASN A 10 11.402 -11.143 -8.589 1.00 21.11 C ATOM 124 C ASN A 10 12.661 -11.592 -9.325 1.00 74.40 C ATOM 125 O ASN A 10 12.595 -12.064 -10.461 1.00 12.21 O ATOM 126 CB ASN A 10 10.867 -9.852 -9.212 1.00 32.22 C ATOM 127 CG ASN A 10 10.001 -10.113 -10.430 1.00 24.45 C ATOM 128 OD1 ASN A 10 9.297 -11.121 -10.500 1.00 44.10 O ATOM 129 ND2 ASN A 10 10.051 -9.204 -11.396 1.00 74.11 N ATOM 0 H ASN A 10 11.871 -9.980 -6.908 1.00 44.44 H new ATOM 0 HA ASN A 10 10.648 -11.924 -8.685 1.00 21.11 H new ATOM 0 HB2 ASN A 10 10.287 -9.306 -8.468 1.00 32.22 H new ATOM 0 HB3 ASN A 10 11.704 -9.214 -9.495 1.00 32.22 H new ATOM 0 HD21 ASN A 10 9.491 -9.325 -12.240 1.00 74.11 H new ATOM 0 HD22 ASN A 10 10.649 -8.384 -11.294 1.00 74.11 H new ATOM 136 N THR A 11 13.808 -11.444 -8.670 1.00 12.32 N ATOM 137 CA THR A 11 15.082 -11.833 -9.261 1.00 73.21 C ATOM 138 C THR A 11 15.706 -12.999 -8.503 1.00 4.32 C ATOM 139 O THR A 11 16.489 -13.767 -9.061 1.00 24.40 O ATOM 140 CB THR A 11 16.075 -10.656 -9.280 1.00 64.41 C ATOM 141 OG1 THR A 11 17.231 -11.003 -10.052 1.00 33.13 O ATOM 142 CG2 THR A 11 16.497 -10.281 -7.867 1.00 72.04 C ATOM 0 H THR A 11 13.881 -11.057 -7.729 1.00 12.32 H new ATOM 0 HA THR A 11 14.875 -12.140 -10.286 1.00 73.21 H new ATOM 0 HB THR A 11 15.579 -9.798 -9.734 1.00 64.41 H new ATOM 0 HG1 THR A 11 17.857 -10.249 -10.061 1.00 33.13 H new ATOM 0 HG21 THR A 11 17.198 -9.448 -7.906 1.00 72.04 H new ATOM 0 HG22 THR A 11 15.619 -9.990 -7.290 1.00 72.04 H new ATOM 0 HG23 THR A 11 16.976 -11.137 -7.391 1.00 72.04 H new ATOM 150 N VAL A 12 15.355 -13.125 -7.227 1.00 72.10 N ATOM 151 CA VAL A 12 15.880 -14.199 -6.392 1.00 50.11 C ATOM 152 C VAL A 12 15.578 -15.565 -6.999 1.00 13.54 C ATOM 153 O VAL A 12 16.266 -16.545 -6.717 1.00 34.23 O ATOM 154 CB VAL A 12 15.295 -14.141 -4.969 1.00 14.53 C ATOM 155 CG1 VAL A 12 15.548 -12.778 -4.342 1.00 51.34 C ATOM 156 CG2 VAL A 12 13.807 -14.458 -4.991 1.00 50.25 C ATOM 0 H VAL A 12 14.709 -12.497 -6.749 1.00 72.10 H new ATOM 0 HA VAL A 12 16.960 -14.059 -6.339 1.00 50.11 H new ATOM 0 HB VAL A 12 15.795 -14.894 -4.359 1.00 14.53 H new ATOM 0 HG11 VAL A 12 15.127 -12.756 -3.337 1.00 51.34 H new ATOM 0 HG12 VAL A 12 16.621 -12.595 -4.290 1.00 51.34 H new ATOM 0 HG13 VAL A 12 15.077 -12.005 -4.949 1.00 51.34 H new ATOM 0 HG21 VAL A 12 13.410 -14.412 -3.977 1.00 50.25 H new ATOM 0 HG22 VAL A 12 13.289 -13.731 -5.616 1.00 50.25 H new ATOM 0 HG23 VAL A 12 13.654 -15.458 -5.396 1.00 50.25 H new ATOM 166 N GLN A 13 14.545 -15.620 -7.833 1.00 14.20 N ATOM 167 CA GLN A 13 14.151 -16.866 -8.479 1.00 62.14 C ATOM 168 C GLN A 13 15.326 -17.484 -9.230 1.00 72.25 C ATOM 169 O GLN A 13 15.512 -18.701 -9.218 1.00 3.51 O ATOM 170 CB GLN A 13 12.987 -16.621 -9.442 1.00 25.04 C ATOM 171 CG GLN A 13 11.645 -16.464 -8.745 1.00 43.34 C ATOM 172 CD GLN A 13 10.628 -17.492 -9.199 1.00 64.41 C ATOM 173 OE1 GLN A 13 10.438 -18.522 -8.551 1.00 62.01 O ATOM 174 NE2 GLN A 13 9.968 -17.219 -10.318 1.00 51.31 N ATOM 0 H GLN A 13 13.966 -14.817 -8.077 1.00 14.20 H new ATOM 0 HA GLN A 13 13.831 -17.562 -7.704 1.00 62.14 H new ATOM 0 HB2 GLN A 13 13.192 -15.723 -10.025 1.00 25.04 H new ATOM 0 HB3 GLN A 13 12.927 -17.451 -10.145 1.00 25.04 H new ATOM 0 HG2 GLN A 13 11.787 -16.550 -7.668 1.00 43.34 H new ATOM 0 HG3 GLN A 13 11.255 -15.464 -8.936 1.00 43.34 H new ATOM 0 HE21 GLN A 13 10.157 -16.353 -10.823 1.00 51.31 H new ATOM 0 HE22 GLN A 13 9.272 -17.875 -10.672 1.00 51.31 H new ATOM 183 N ALA A 14 16.115 -16.638 -9.884 1.00 50.02 N ATOM 184 CA ALA A 14 17.272 -17.101 -10.639 1.00 65.15 C ATOM 185 C ALA A 14 18.573 -16.717 -9.942 1.00 12.41 C ATOM 186 O ALA A 14 19.543 -17.474 -9.955 1.00 14.11 O ATOM 187 CB ALA A 14 17.242 -16.536 -12.052 1.00 13.12 C ATOM 0 H ALA A 14 15.974 -15.628 -9.906 1.00 50.02 H new ATOM 0 HA ALA A 14 17.227 -18.189 -10.693 1.00 65.15 H new ATOM 0 HB1 ALA A 14 18.112 -16.890 -12.604 1.00 13.12 H new ATOM 0 HB2 ALA A 14 16.334 -16.865 -12.556 1.00 13.12 H new ATOM 0 HB3 ALA A 14 17.258 -15.447 -12.009 1.00 13.12 H new ATOM 193 N ALA A 15 18.586 -15.535 -9.334 1.00 52.32 N ATOM 194 CA ALA A 15 19.767 -15.051 -8.630 1.00 52.43 C ATOM 195 C ALA A 15 19.997 -15.832 -7.341 1.00 74.44 C ATOM 196 O ALA A 15 21.105 -16.298 -7.077 1.00 53.10 O ATOM 197 CB ALA A 15 19.631 -13.565 -8.332 1.00 3.12 C ATOM 0 H ALA A 15 17.792 -14.895 -9.315 1.00 52.32 H new ATOM 0 HA ALA A 15 20.632 -15.204 -9.275 1.00 52.43 H new ATOM 0 HB1 ALA A 15 20.520 -13.217 -7.806 1.00 3.12 H new ATOM 0 HB2 ALA A 15 19.523 -13.015 -9.267 1.00 3.12 H new ATOM 0 HB3 ALA A 15 18.752 -13.398 -7.709 1.00 3.12 H new ATOM 203 N GLN A 16 18.943 -15.971 -6.543 1.00 71.43 N ATOM 204 CA GLN A 16 19.032 -16.696 -5.281 1.00 53.10 C ATOM 205 C GLN A 16 20.001 -16.008 -4.326 1.00 23.24 C ATOM 206 O GLN A 16 20.726 -16.668 -3.582 1.00 21.14 O ATOM 207 CB GLN A 16 19.477 -18.139 -5.527 1.00 15.30 C ATOM 208 CG GLN A 16 18.667 -18.851 -6.599 1.00 0.33 C ATOM 209 CD GLN A 16 18.979 -20.332 -6.678 1.00 43.03 C ATOM 210 OE1 GLN A 16 18.137 -21.173 -6.363 1.00 62.55 O ATOM 211 NE2 GLN A 16 20.195 -20.659 -7.101 1.00 32.20 N ATOM 0 H GLN A 16 18.019 -15.592 -6.748 1.00 71.43 H new ATOM 0 HA GLN A 16 18.043 -16.702 -4.824 1.00 53.10 H new ATOM 0 HB2 GLN A 16 20.528 -18.142 -5.815 1.00 15.30 H new ATOM 0 HB3 GLN A 16 19.401 -18.698 -4.594 1.00 15.30 H new ATOM 0 HG2 GLN A 16 17.605 -18.718 -6.395 1.00 0.33 H new ATOM 0 HG3 GLN A 16 18.866 -18.389 -7.566 1.00 0.33 H new ATOM 0 HE21 GLN A 16 20.861 -19.929 -7.352 1.00 32.20 H new ATOM 0 HE22 GLN A 16 20.462 -21.641 -7.175 1.00 32.20 H new ATOM 220 N GLN A 17 20.009 -14.679 -4.353 1.00 35.42 N ATOM 221 CA GLN A 17 20.890 -13.903 -3.489 1.00 45.03 C ATOM 222 C GLN A 17 22.354 -14.174 -3.821 1.00 61.22 C ATOM 223 O GLN A 17 23.195 -14.280 -2.927 1.00 72.15 O ATOM 224 CB GLN A 17 20.619 -14.231 -2.020 1.00 70.22 C ATOM 225 CG GLN A 17 19.140 -14.324 -1.681 1.00 21.32 C ATOM 226 CD GLN A 17 18.896 -14.629 -0.216 1.00 74.41 C ATOM 227 OE1 GLN A 17 19.533 -14.051 0.665 1.00 35.41 O ATOM 228 NE2 GLN A 17 17.969 -15.542 0.052 1.00 13.41 N ATOM 0 H GLN A 17 19.415 -14.118 -4.964 1.00 35.42 H new ATOM 0 HA GLN A 17 20.686 -12.846 -3.661 1.00 45.03 H new ATOM 0 HB2 GLN A 17 21.100 -15.177 -1.773 1.00 70.22 H new ATOM 0 HB3 GLN A 17 21.079 -13.466 -1.395 1.00 70.22 H new ATOM 0 HG2 GLN A 17 18.652 -13.384 -1.939 1.00 21.32 H new ATOM 0 HG3 GLN A 17 18.679 -15.100 -2.292 1.00 21.32 H new ATOM 0 HE21 GLN A 17 17.465 -15.996 -0.710 1.00 13.41 H new ATOM 0 HE22 GLN A 17 17.761 -15.789 1.020 1.00 13.41 H new ATOM 237 N HIS A 18 22.652 -14.286 -5.112 1.00 24.23 N ATOM 238 CA HIS A 18 24.015 -14.545 -5.562 1.00 25.13 C ATOM 239 C HIS A 18 24.590 -13.329 -6.281 1.00 43.32 C ATOM 240 O HIS A 18 25.428 -12.610 -5.735 1.00 33.54 O ATOM 241 CB HIS A 18 24.047 -15.762 -6.487 1.00 41.32 C ATOM 242 CG HIS A 18 25.369 -15.969 -7.159 1.00 44.34 C ATOM 243 ND1 HIS A 18 25.643 -15.523 -8.435 1.00 71.14 N ATOM 244 CD2 HIS A 18 26.498 -16.577 -6.725 1.00 10.42 C ATOM 245 CE1 HIS A 18 26.882 -15.849 -8.757 1.00 71.51 C ATOM 246 NE2 HIS A 18 27.423 -16.489 -7.736 1.00 31.20 N ATOM 0 H HIS A 18 21.968 -14.201 -5.864 1.00 24.23 H new ATOM 0 HA HIS A 18 24.628 -14.749 -4.684 1.00 25.13 H new ATOM 0 HB2 HIS A 18 23.798 -16.653 -5.910 1.00 41.32 H new ATOM 0 HB3 HIS A 18 23.275 -15.650 -7.249 1.00 41.32 H new ATOM 0 HD2 HIS A 18 26.644 -17.044 -5.762 1.00 10.42 H new ATOM 0 HE1 HIS A 18 27.370 -15.630 -9.695 1.00 71.51 H new ATOM 0 HE2 HIS A 18 28.373 -16.858 -7.704 1.00 31.20 H new ATOM 254 N ASP A 19 24.136 -13.104 -7.509 1.00 70.52 N ATOM 255 CA ASP A 19 24.605 -11.975 -8.304 1.00 12.15 C ATOM 256 C ASP A 19 24.387 -10.660 -7.561 1.00 21.55 C ATOM 257 O ASP A 19 25.087 -9.677 -7.801 1.00 55.44 O ATOM 258 CB ASP A 19 23.884 -11.938 -9.652 1.00 62.31 C ATOM 259 CG ASP A 19 24.544 -10.992 -10.636 1.00 11.35 C ATOM 260 OD1 ASP A 19 23.861 -10.062 -11.114 1.00 11.44 O ATOM 261 OD2 ASP A 19 25.743 -11.180 -10.926 1.00 64.44 O ATOM 0 H ASP A 19 23.443 -13.689 -7.976 1.00 70.52 H new ATOM 0 HA ASP A 19 25.674 -12.103 -8.476 1.00 12.15 H new ATOM 0 HB2 ASP A 19 23.862 -12.942 -10.077 1.00 62.31 H new ATOM 0 HB3 ASP A 19 22.849 -11.634 -9.499 1.00 62.31 H new ATOM 266 N SER A 20 23.412 -10.652 -6.657 1.00 40.43 N ATOM 267 CA SER A 20 23.099 -9.457 -5.882 1.00 53.34 C ATOM 268 C SER A 20 24.202 -9.161 -4.871 1.00 14.53 C ATOM 269 O SER A 20 24.440 -8.006 -4.514 1.00 74.44 O ATOM 270 CB SER A 20 21.761 -9.628 -5.160 1.00 51.21 C ATOM 271 OG SER A 20 20.750 -10.058 -6.055 1.00 14.42 O ATOM 0 H SER A 20 22.826 -11.459 -6.444 1.00 40.43 H new ATOM 0 HA SER A 20 23.027 -8.615 -6.571 1.00 53.34 H new ATOM 0 HB2 SER A 20 21.869 -10.353 -4.353 1.00 51.21 H new ATOM 0 HB3 SER A 20 21.468 -8.683 -4.702 1.00 51.21 H new ATOM 0 HG SER A 20 19.952 -10.314 -5.548 1.00 14.42 H new ATOM 277 N VAL A 21 24.872 -10.212 -4.411 1.00 64.22 N ATOM 278 CA VAL A 21 25.951 -10.067 -3.441 1.00 42.53 C ATOM 279 C VAL A 21 27.138 -9.326 -4.047 1.00 1.54 C ATOM 280 O VAL A 21 27.988 -8.799 -3.328 1.00 13.40 O ATOM 281 CB VAL A 21 26.426 -11.436 -2.921 1.00 5.04 C ATOM 282 CG1 VAL A 21 27.424 -11.259 -1.786 1.00 65.14 C ATOM 283 CG2 VAL A 21 25.240 -12.276 -2.472 1.00 1.33 C ATOM 0 H VAL A 21 24.687 -11.174 -4.695 1.00 64.22 H new ATOM 0 HA VAL A 21 25.552 -9.489 -2.607 1.00 42.53 H new ATOM 0 HB VAL A 21 26.926 -11.961 -3.735 1.00 5.04 H new ATOM 0 HG11 VAL A 21 27.749 -12.237 -1.431 1.00 65.14 H new ATOM 0 HG12 VAL A 21 28.287 -10.698 -2.145 1.00 65.14 H new ATOM 0 HG13 VAL A 21 26.952 -10.715 -0.968 1.00 65.14 H new ATOM 0 HG21 VAL A 21 25.594 -13.240 -2.108 1.00 1.33 H new ATOM 0 HG22 VAL A 21 24.709 -11.759 -1.673 1.00 1.33 H new ATOM 0 HG23 VAL A 21 24.565 -12.432 -3.314 1.00 1.33 H new ATOM 293 N LYS A 22 27.191 -9.288 -5.374 1.00 33.03 N ATOM 294 CA LYS A 22 28.272 -8.610 -6.078 1.00 44.02 C ATOM 295 C LYS A 22 27.787 -7.298 -6.687 1.00 21.14 C ATOM 296 O LYS A 22 28.587 -6.419 -7.010 1.00 53.31 O ATOM 297 CB LYS A 22 28.840 -9.514 -7.175 1.00 11.11 C ATOM 298 CG LYS A 22 30.350 -9.426 -7.315 1.00 13.01 C ATOM 299 CD LYS A 22 30.753 -8.432 -8.391 1.00 61.22 C ATOM 300 CE LYS A 22 31.027 -9.126 -9.716 1.00 62.54 C ATOM 301 NZ LYS A 22 32.463 -9.494 -9.863 1.00 72.14 N ATOM 0 H LYS A 22 26.497 -9.720 -5.984 1.00 33.03 H new ATOM 0 HA LYS A 22 29.058 -8.387 -5.356 1.00 44.02 H new ATOM 0 HB2 LYS A 22 28.563 -10.547 -6.963 1.00 11.11 H new ATOM 0 HB3 LYS A 22 28.379 -9.249 -8.127 1.00 11.11 H new ATOM 0 HG2 LYS A 22 30.788 -9.129 -6.362 1.00 13.01 H new ATOM 0 HG3 LYS A 22 30.752 -10.410 -7.558 1.00 13.01 H new ATOM 0 HD2 LYS A 22 29.961 -7.695 -8.522 1.00 61.22 H new ATOM 0 HD3 LYS A 22 31.643 -7.890 -8.072 1.00 61.22 H new ATOM 0 HE2 LYS A 22 30.413 -10.023 -9.790 1.00 62.54 H new ATOM 0 HE3 LYS A 22 30.734 -8.471 -10.536 1.00 62.54 H new ATOM 0 HZ1 LYS A 22 32.609 -9.965 -10.779 1.00 72.14 H new ATOM 0 HZ2 LYS A 22 33.048 -8.635 -9.818 1.00 72.14 H new ATOM 0 HZ3 LYS A 22 32.736 -10.139 -9.095 1.00 72.14 H new ATOM 315 N LEU A 23 26.473 -7.172 -6.839 1.00 5.05 N ATOM 316 CA LEU A 23 25.881 -5.966 -7.407 1.00 3.12 C ATOM 317 C LEU A 23 24.464 -5.757 -6.883 1.00 51.45 C ATOM 318 O LEU A 23 23.546 -6.496 -7.236 1.00 13.43 O ATOM 319 CB LEU A 23 25.866 -6.052 -8.934 1.00 33.51 C ATOM 320 CG LEU A 23 25.133 -4.925 -9.663 1.00 30.53 C ATOM 321 CD1 LEU A 23 23.658 -5.262 -9.821 1.00 24.30 C ATOM 322 CD2 LEU A 23 25.304 -3.609 -8.918 1.00 64.25 C ATOM 0 H LEU A 23 25.798 -7.890 -6.577 1.00 5.05 H new ATOM 0 HA LEU A 23 26.490 -5.114 -7.104 1.00 3.12 H new ATOM 0 HB2 LEU A 23 26.897 -6.075 -9.287 1.00 33.51 H new ATOM 0 HB3 LEU A 23 25.410 -7.000 -9.220 1.00 33.51 H new ATOM 0 HG LEU A 23 25.568 -4.817 -10.656 1.00 30.53 H new ATOM 0 HD11 LEU A 23 23.153 -4.449 -10.342 1.00 24.30 H new ATOM 0 HD12 LEU A 23 23.555 -6.181 -10.397 1.00 24.30 H new ATOM 0 HD13 LEU A 23 23.208 -5.398 -8.837 1.00 24.30 H new ATOM 0 HD21 LEU A 23 24.776 -2.818 -9.451 1.00 64.25 H new ATOM 0 HD22 LEU A 23 24.895 -3.705 -7.912 1.00 64.25 H new ATOM 0 HD23 LEU A 23 26.364 -3.361 -8.857 1.00 64.25 H new ATOM 334 N GLY A 24 24.293 -4.742 -6.041 1.00 42.01 N ATOM 335 CA GLY A 24 22.985 -4.452 -5.485 1.00 33.04 C ATOM 336 C GLY A 24 23.047 -4.093 -4.013 1.00 41.33 C ATOM 337 O GLY A 24 23.557 -4.863 -3.199 1.00 11.03 O ATOM 0 H GLY A 24 25.037 -4.116 -5.734 1.00 42.01 H new ATOM 0 HA2 GLY A 24 22.533 -3.628 -6.038 1.00 33.04 H new ATOM 0 HA3 GLY A 24 22.337 -5.318 -5.618 1.00 33.04 H new ATOM 341 N THR A 25 22.528 -2.918 -3.670 1.00 5.30 N ATOM 342 CA THR A 25 22.530 -2.456 -2.288 1.00 31.24 C ATOM 343 C THR A 25 21.146 -2.587 -1.663 1.00 15.11 C ATOM 344 O THR A 25 21.016 -2.879 -0.474 1.00 75.13 O ATOM 345 CB THR A 25 22.990 -0.990 -2.185 1.00 44.23 C ATOM 346 OG1 THR A 25 22.849 -0.525 -0.838 1.00 51.35 O ATOM 347 CG2 THR A 25 22.183 -0.103 -3.121 1.00 44.41 C ATOM 0 H THR A 25 22.101 -2.269 -4.331 1.00 5.30 H new ATOM 0 HA THR A 25 23.233 -3.088 -1.745 1.00 31.24 H new ATOM 0 HB THR A 25 24.039 -0.940 -2.477 1.00 44.23 H new ATOM 0 HG1 THR A 25 23.145 0.407 -0.781 1.00 51.35 H new ATOM 0 HG21 THR A 25 22.526 0.928 -3.031 1.00 44.41 H new ATOM 0 HG22 THR A 25 22.317 -0.441 -4.148 1.00 44.41 H new ATOM 0 HG23 THR A 25 21.127 -0.159 -2.855 1.00 44.41 H new ATOM 355 N SER A 26 20.113 -2.369 -2.472 1.00 24.23 N ATOM 356 CA SER A 26 18.738 -2.460 -1.997 1.00 13.22 C ATOM 357 C SER A 26 18.150 -3.836 -2.295 1.00 55.40 C ATOM 358 O SER A 26 16.931 -3.999 -2.368 1.00 22.24 O ATOM 359 CB SER A 26 17.879 -1.374 -2.647 1.00 52.41 C ATOM 360 OG SER A 26 17.996 -1.408 -4.059 1.00 35.21 O ATOM 0 H SER A 26 20.203 -2.128 -3.459 1.00 24.23 H new ATOM 0 HA SER A 26 18.742 -2.312 -0.917 1.00 13.22 H new ATOM 0 HB2 SER A 26 16.836 -1.512 -2.362 1.00 52.41 H new ATOM 0 HB3 SER A 26 18.184 -0.395 -2.277 1.00 52.41 H new ATOM 0 HG SER A 26 17.436 -0.705 -4.451 1.00 35.21 H new ATOM 366 N ILE A 27 19.024 -4.821 -2.467 1.00 31.21 N ATOM 367 CA ILE A 27 18.592 -6.183 -2.756 1.00 42.02 C ATOM 368 C ILE A 27 19.186 -7.172 -1.758 1.00 51.44 C ATOM 369 O ILE A 27 18.532 -8.135 -1.359 1.00 23.30 O ATOM 370 CB ILE A 27 18.990 -6.609 -4.182 1.00 14.31 C ATOM 371 CG1 ILE A 27 18.387 -5.650 -5.211 1.00 13.03 C ATOM 372 CG2 ILE A 27 18.540 -8.037 -4.453 1.00 53.41 C ATOM 373 CD1 ILE A 27 19.350 -4.582 -5.679 1.00 64.20 C ATOM 0 H ILE A 27 20.035 -4.702 -2.411 1.00 31.21 H new ATOM 0 HA ILE A 27 17.505 -6.194 -2.672 1.00 42.02 H new ATOM 0 HB ILE A 27 20.076 -6.569 -4.268 1.00 14.31 H new ATOM 0 HG12 ILE A 27 18.046 -6.223 -6.073 1.00 13.03 H new ATOM 0 HG13 ILE A 27 17.509 -5.171 -4.778 1.00 13.03 H new ATOM 0 HG21 ILE A 27 18.828 -8.324 -5.464 1.00 53.41 H new ATOM 0 HG22 ILE A 27 19.012 -8.709 -3.737 1.00 53.41 H new ATOM 0 HG23 ILE A 27 17.457 -8.102 -4.352 1.00 53.41 H new ATOM 0 HD11 ILE A 27 18.855 -3.939 -6.407 1.00 64.20 H new ATOM 0 HD12 ILE A 27 19.673 -3.984 -4.827 1.00 64.20 H new ATOM 0 HD13 ILE A 27 20.218 -5.052 -6.142 1.00 64.20 H new ATOM 385 N VAL A 28 20.429 -6.925 -1.358 1.00 1.03 N ATOM 386 CA VAL A 28 21.111 -7.791 -0.404 1.00 31.53 C ATOM 387 C VAL A 28 20.677 -7.485 1.025 1.00 14.22 C ATOM 388 O VAL A 28 20.797 -8.326 1.916 1.00 71.44 O ATOM 389 CB VAL A 28 22.641 -7.645 -0.506 1.00 52.02 C ATOM 390 CG1 VAL A 28 23.110 -7.926 -1.925 1.00 43.24 C ATOM 391 CG2 VAL A 28 23.074 -6.258 -0.057 1.00 50.42 C ATOM 0 H VAL A 28 20.984 -6.132 -1.680 1.00 1.03 H new ATOM 0 HA VAL A 28 20.834 -8.815 -0.654 1.00 31.53 H new ATOM 0 HB VAL A 28 23.104 -8.377 0.156 1.00 52.02 H new ATOM 0 HG11 VAL A 28 24.193 -7.818 -1.978 1.00 43.24 H new ATOM 0 HG12 VAL A 28 22.832 -8.942 -2.206 1.00 43.24 H new ATOM 0 HG13 VAL A 28 22.641 -7.220 -2.610 1.00 43.24 H new ATOM 0 HG21 VAL A 28 24.158 -6.172 -0.135 1.00 50.42 H new ATOM 0 HG22 VAL A 28 22.604 -5.507 -0.691 1.00 50.42 H new ATOM 0 HG23 VAL A 28 22.771 -6.100 0.978 1.00 50.42 H new ATOM 401 N ASP A 29 20.171 -6.275 1.237 1.00 52.11 N ATOM 402 CA ASP A 29 19.716 -5.857 2.558 1.00 3.40 C ATOM 403 C ASP A 29 18.193 -5.885 2.643 1.00 65.00 C ATOM 404 O ASP A 29 17.594 -5.181 3.456 1.00 4.14 O ATOM 405 CB ASP A 29 20.231 -4.452 2.877 1.00 62.20 C ATOM 406 CG ASP A 29 21.733 -4.334 2.707 1.00 40.44 C ATOM 407 OD1 ASP A 29 22.463 -5.175 3.271 1.00 31.43 O ATOM 408 OD2 ASP A 29 22.178 -3.400 2.008 1.00 45.40 O ATOM 0 H ASP A 29 20.066 -5.566 0.511 1.00 52.11 H new ATOM 0 HA ASP A 29 20.116 -6.558 3.291 1.00 3.40 H new ATOM 0 HB2 ASP A 29 19.737 -3.731 2.226 1.00 62.20 H new ATOM 0 HB3 ASP A 29 19.963 -4.194 3.901 1.00 62.20 H new ATOM 413 N ILE A 30 17.574 -6.702 1.798 1.00 50.13 N ATOM 414 CA ILE A 30 16.121 -6.821 1.778 1.00 64.42 C ATOM 415 C ILE A 30 15.688 -8.279 1.893 1.00 42.03 C ATOM 416 O ILE A 30 14.699 -8.594 2.555 1.00 42.41 O ATOM 417 CB ILE A 30 15.525 -6.220 0.492 1.00 73.14 C ATOM 418 CG1 ILE A 30 15.993 -4.774 0.314 1.00 71.33 C ATOM 419 CG2 ILE A 30 14.005 -6.290 0.530 1.00 44.32 C ATOM 420 CD1 ILE A 30 15.636 -3.876 1.477 1.00 23.14 C ATOM 0 H ILE A 30 18.055 -7.291 1.119 1.00 50.13 H new ATOM 0 HA ILE A 30 15.746 -6.264 2.637 1.00 64.42 H new ATOM 0 HB ILE A 30 15.875 -6.803 -0.360 1.00 73.14 H new ATOM 0 HG12 ILE A 30 17.074 -4.765 0.177 1.00 71.33 H new ATOM 0 HG13 ILE A 30 15.553 -4.368 -0.597 1.00 71.33 H new ATOM 0 HG21 ILE A 30 13.598 -5.861 -0.386 1.00 44.32 H new ATOM 0 HG22 ILE A 30 13.691 -7.330 0.615 1.00 44.32 H new ATOM 0 HG23 ILE A 30 13.636 -5.729 1.388 1.00 44.32 H new ATOM 0 HD11 ILE A 30 15.999 -2.867 1.282 1.00 23.14 H new ATOM 0 HD12 ILE A 30 14.553 -3.855 1.601 1.00 23.14 H new ATOM 0 HD13 ILE A 30 16.098 -4.258 2.387 1.00 23.14 H new ATOM 432 N VAL A 31 16.436 -9.166 1.244 1.00 5.04 N ATOM 433 CA VAL A 31 16.132 -10.592 1.276 1.00 40.52 C ATOM 434 C VAL A 31 16.616 -11.228 2.574 1.00 74.21 C ATOM 435 O VAL A 31 16.089 -12.252 3.009 1.00 13.41 O ATOM 436 CB VAL A 31 16.773 -11.329 0.085 1.00 2.22 C ATOM 437 CG1 VAL A 31 18.288 -11.194 0.126 1.00 13.13 C ATOM 438 CG2 VAL A 31 16.360 -12.793 0.081 1.00 40.25 C ATOM 0 H VAL A 31 17.257 -8.922 0.690 1.00 5.04 H new ATOM 0 HA VAL A 31 15.048 -10.686 1.211 1.00 40.52 H new ATOM 0 HB VAL A 31 16.417 -10.872 -0.838 1.00 2.22 H new ATOM 0 HG11 VAL A 31 18.723 -11.721 -0.723 1.00 13.13 H new ATOM 0 HG12 VAL A 31 18.561 -10.140 0.077 1.00 13.13 H new ATOM 0 HG13 VAL A 31 18.667 -11.624 1.053 1.00 13.13 H new ATOM 0 HG21 VAL A 31 16.822 -13.299 -0.767 1.00 40.25 H new ATOM 0 HG22 VAL A 31 16.687 -13.266 1.007 1.00 40.25 H new ATOM 0 HG23 VAL A 31 15.275 -12.865 -0.000 1.00 40.25 H new ATOM 448 N ALA A 32 17.622 -10.615 3.188 1.00 30.02 N ATOM 449 CA ALA A 32 18.175 -11.120 4.438 1.00 25.34 C ATOM 450 C ALA A 32 17.915 -10.150 5.586 1.00 65.13 C ATOM 451 O ALA A 32 17.686 -10.564 6.721 1.00 24.22 O ATOM 452 CB ALA A 32 19.668 -11.377 4.289 1.00 12.34 C ATOM 0 H ALA A 32 18.071 -9.768 2.840 1.00 30.02 H new ATOM 0 HA ALA A 32 17.677 -12.061 4.673 1.00 25.34 H new ATOM 0 HB1 ALA A 32 20.068 -11.754 5.230 1.00 12.34 H new ATOM 0 HB2 ALA A 32 19.834 -12.114 3.503 1.00 12.34 H new ATOM 0 HB3 ALA A 32 20.173 -10.447 4.027 1.00 12.34 H new ATOM 458 N ASN A 33 17.953 -8.857 5.281 1.00 4.11 N ATOM 459 CA ASN A 33 17.723 -7.827 6.288 1.00 20.42 C ATOM 460 C ASN A 33 16.266 -7.374 6.279 1.00 3.11 C ATOM 461 O ASN A 33 15.556 -7.511 7.274 1.00 23.33 O ATOM 462 CB ASN A 33 18.643 -6.630 6.043 1.00 2.10 C ATOM 463 CG ASN A 33 19.961 -6.753 6.783 1.00 45.25 C ATOM 464 OD1 ASN A 33 20.321 -7.830 7.257 1.00 24.05 O ATOM 465 ND2 ASN A 33 20.688 -5.646 6.883 1.00 25.15 N ATOM 0 H ASN A 33 18.141 -8.497 4.345 1.00 4.11 H new ATOM 0 HA ASN A 33 17.946 -8.253 7.266 1.00 20.42 H new ATOM 0 HB2 ASN A 33 18.837 -6.537 4.974 1.00 2.10 H new ATOM 0 HB3 ASN A 33 18.137 -5.717 6.356 1.00 2.10 H new ATOM 0 HD21 ASN A 33 21.585 -5.667 7.368 1.00 25.15 H new ATOM 0 HD22 ASN A 33 20.350 -4.775 6.474 1.00 25.15 H new ATOM 472 N GLY A 34 15.827 -6.833 5.146 1.00 5.15 N ATOM 473 CA GLY A 34 14.458 -6.368 5.028 1.00 11.14 C ATOM 474 C GLY A 34 13.448 -7.443 5.377 1.00 23.51 C ATOM 475 O GLY A 34 12.343 -7.145 5.828 1.00 14.44 O ATOM 0 H GLY A 34 16.395 -6.709 4.308 1.00 5.15 H new ATOM 0 HA2 GLY A 34 14.311 -5.510 5.684 1.00 11.14 H new ATOM 0 HA3 GLY A 34 14.281 -6.025 4.009 1.00 11.14 H new ATOM 479 N VAL A 35 13.828 -8.700 5.166 1.00 13.11 N ATOM 480 CA VAL A 35 12.947 -9.824 5.461 1.00 62.14 C ATOM 481 C VAL A 35 12.618 -9.890 6.948 1.00 42.53 C ATOM 482 O VAL A 35 11.591 -10.438 7.343 1.00 32.54 O ATOM 483 CB VAL A 35 13.579 -11.160 5.026 1.00 34.24 C ATOM 484 CG1 VAL A 35 14.797 -11.477 5.879 1.00 25.23 C ATOM 485 CG2 VAL A 35 12.555 -12.283 5.106 1.00 64.12 C ATOM 0 H VAL A 35 14.739 -8.965 4.792 1.00 13.11 H new ATOM 0 HA VAL A 35 12.029 -9.663 4.896 1.00 62.14 H new ATOM 0 HB VAL A 35 13.905 -11.068 3.990 1.00 34.24 H new ATOM 0 HG11 VAL A 35 15.230 -12.424 5.557 1.00 25.23 H new ATOM 0 HG12 VAL A 35 15.536 -10.684 5.767 1.00 25.23 H new ATOM 0 HG13 VAL A 35 14.499 -11.551 6.925 1.00 25.23 H new ATOM 0 HG21 VAL A 35 13.017 -13.220 4.795 1.00 64.12 H new ATOM 0 HG22 VAL A 35 12.198 -12.377 6.131 1.00 64.12 H new ATOM 0 HG23 VAL A 35 11.715 -12.057 4.448 1.00 64.12 H new ATOM 495 N GLY A 36 13.499 -9.325 7.769 1.00 55.43 N ATOM 496 CA GLY A 36 13.284 -9.329 9.204 1.00 74.21 C ATOM 497 C GLY A 36 12.013 -8.604 9.602 1.00 23.52 C ATOM 498 O GLY A 36 11.516 -8.774 10.717 1.00 44.34 O ATOM 0 H GLY A 36 14.357 -8.865 7.466 1.00 55.43 H new ATOM 0 HA2 GLY A 36 13.237 -10.359 9.558 1.00 74.21 H new ATOM 0 HA3 GLY A 36 14.136 -8.860 9.697 1.00 74.21 H new ATOM 502 N LEU A 37 11.486 -7.794 8.691 1.00 4.45 N ATOM 503 CA LEU A 37 10.266 -7.038 8.954 1.00 62.31 C ATOM 504 C LEU A 37 9.031 -7.907 8.739 1.00 61.20 C ATOM 505 O LEU A 37 8.027 -7.762 9.438 1.00 24.22 O ATOM 506 CB LEU A 37 10.201 -5.807 8.049 1.00 11.52 C ATOM 507 CG LEU A 37 10.903 -4.552 8.571 1.00 33.43 C ATOM 508 CD1 LEU A 37 12.404 -4.648 8.346 1.00 54.53 C ATOM 509 CD2 LEU A 37 10.339 -3.308 7.902 1.00 53.34 C ATOM 0 H LEU A 37 11.884 -7.644 7.764 1.00 4.45 H new ATOM 0 HA LEU A 37 10.284 -6.715 9.995 1.00 62.31 H new ATOM 0 HB2 LEU A 37 10.635 -6.067 7.084 1.00 11.52 H new ATOM 0 HB3 LEU A 37 9.153 -5.566 7.872 1.00 11.52 H new ATOM 0 HG LEU A 37 10.722 -4.476 9.643 1.00 33.43 H new ATOM 0 HD11 LEU A 37 12.887 -3.747 8.723 1.00 54.53 H new ATOM 0 HD12 LEU A 37 12.796 -5.518 8.873 1.00 54.53 H new ATOM 0 HD13 LEU A 37 12.606 -4.749 7.280 1.00 54.53 H new ATOM 0 HD21 LEU A 37 10.850 -2.425 8.286 1.00 53.34 H new ATOM 0 HD22 LEU A 37 10.489 -3.375 6.824 1.00 53.34 H new ATOM 0 HD23 LEU A 37 9.273 -3.232 8.116 1.00 53.34 H new