USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 1 ALA N :NH3+ -120:sc= 0.109 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00541 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.238 K(o=-0.24,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= -0.367 K(o=-0.37,f=-1.4) USER MOD Single : A 18 GLN : amide:sc= -0.0647 K(o=-0.065,f=-1.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.77 K(o=-1.8,f=-3.3!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0503 (180deg=-0.544) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.598 -2.193 0.980 1.00 2.34 N ATOM 2 CA ALA A 1 0.928 -1.587 -0.304 1.00 32.31 C ATOM 3 C ALA A 1 0.433 -2.449 -1.460 1.00 73.33 C ATOM 4 O ALA A 1 -0.167 -3.503 -1.249 1.00 25.22 O ATOM 5 CB ALA A 1 2.429 -1.366 -0.413 1.00 41.32 C ATOM 0 H1 ALA A 1 -0.007 -1.546 1.524 1.00 2.34 H new ATOM 0 H2 ALA A 1 0.093 -3.088 0.822 1.00 2.34 H new ATOM 0 H3 ALA A 1 1.473 -2.378 1.512 1.00 2.34 H new ATOM 0 HA ALA A 1 0.425 -0.622 -0.363 1.00 32.31 H new ATOM 0 HB1 ALA A 1 2.661 -0.913 -1.377 1.00 41.32 H new ATOM 0 HB2 ALA A 1 2.758 -0.704 0.388 1.00 41.32 H new ATOM 0 HB3 ALA A 1 2.945 -2.323 -0.328 1.00 41.32 H new ATOM 11 N MET A 2 0.687 -1.994 -2.683 1.00 13.13 N ATOM 12 CA MET A 2 0.267 -2.725 -3.873 1.00 13.23 C ATOM 13 C MET A 2 1.473 -3.274 -4.627 1.00 61.32 C ATOM 14 O MET A 2 2.273 -2.516 -5.175 1.00 61.04 O ATOM 15 CB MET A 2 -0.554 -1.818 -4.791 1.00 52.43 C ATOM 16 CG MET A 2 0.155 -0.525 -5.161 1.00 24.10 C ATOM 17 SD MET A 2 0.472 -0.388 -6.931 1.00 23.43 S ATOM 18 CE MET A 2 1.731 0.885 -6.952 1.00 3.42 C ATOM 0 H MET A 2 1.181 -1.123 -2.876 1.00 13.13 H new ATOM 0 HA MET A 2 -0.352 -3.564 -3.555 1.00 13.23 H new ATOM 0 HB2 MET A 2 -0.798 -2.363 -5.703 1.00 52.43 H new ATOM 0 HB3 MET A 2 -1.498 -1.578 -4.301 1.00 52.43 H new ATOM 0 HG2 MET A 2 -0.450 0.322 -4.838 1.00 24.10 H new ATOM 0 HG3 MET A 2 1.100 -0.466 -4.621 1.00 24.10 H new ATOM 0 HE1 MET A 2 2.032 1.082 -7.981 1.00 3.42 H new ATOM 0 HE2 MET A 2 1.333 1.798 -6.509 1.00 3.42 H new ATOM 0 HE3 MET A 2 2.596 0.551 -6.379 1.00 3.42 H new ATOM 28 N VAL A 3 1.598 -4.598 -4.651 1.00 42.52 N ATOM 29 CA VAL A 3 2.707 -5.248 -5.339 1.00 73.32 C ATOM 30 C VAL A 3 2.336 -5.589 -6.778 1.00 44.13 C ATOM 31 O VAL A 3 1.252 -6.106 -7.045 1.00 72.12 O ATOM 32 CB VAL A 3 3.139 -6.536 -4.613 1.00 63.25 C ATOM 33 CG1 VAL A 3 3.547 -6.230 -3.180 1.00 62.44 C ATOM 34 CG2 VAL A 3 2.023 -7.568 -4.650 1.00 35.50 C ATOM 0 H VAL A 3 0.945 -5.240 -4.202 1.00 42.52 H new ATOM 0 HA VAL A 3 3.538 -4.543 -5.338 1.00 73.32 H new ATOM 0 HB VAL A 3 4.004 -6.952 -5.130 1.00 63.25 H new ATOM 0 HG11 VAL A 3 3.849 -7.152 -2.683 1.00 62.44 H new ATOM 0 HG12 VAL A 3 4.381 -5.528 -3.181 1.00 62.44 H new ATOM 0 HG13 VAL A 3 2.704 -5.790 -2.648 1.00 62.44 H new ATOM 0 HG21 VAL A 3 2.346 -8.471 -4.133 1.00 35.50 H new ATOM 0 HG22 VAL A 3 1.138 -7.165 -4.158 1.00 35.50 H new ATOM 0 HG23 VAL A 3 1.784 -7.809 -5.686 1.00 35.50 H new ATOM 44 N SER A 4 3.245 -5.296 -7.703 1.00 3.43 N ATOM 45 CA SER A 4 3.013 -5.568 -9.116 1.00 42.34 C ATOM 46 C SER A 4 3.852 -6.752 -9.586 1.00 71.35 C ATOM 47 O SER A 4 4.534 -6.677 -10.608 1.00 54.41 O ATOM 48 CB SER A 4 3.341 -4.331 -9.956 1.00 33.31 C ATOM 49 OG SER A 4 4.453 -3.633 -9.424 1.00 22.44 O ATOM 0 H SER A 4 4.149 -4.870 -7.499 1.00 3.43 H new ATOM 0 HA SER A 4 1.960 -5.817 -9.244 1.00 42.34 H new ATOM 0 HB2 SER A 4 3.553 -4.630 -10.982 1.00 33.31 H new ATOM 0 HB3 SER A 4 2.475 -3.670 -9.989 1.00 33.31 H new ATOM 0 HG SER A 4 4.643 -2.848 -9.980 1.00 22.44 H new ATOM 55 N GLU A 5 3.796 -7.846 -8.832 1.00 55.43 N ATOM 56 CA GLU A 5 4.551 -9.046 -9.171 1.00 75.21 C ATOM 57 C GLU A 5 4.027 -9.673 -10.460 1.00 55.21 C ATOM 58 O GLU A 5 4.788 -10.247 -11.239 1.00 21.14 O ATOM 59 CB GLU A 5 4.475 -10.062 -8.030 1.00 34.34 C ATOM 60 CG GLU A 5 3.079 -10.618 -7.801 1.00 61.24 C ATOM 61 CD GLU A 5 2.989 -11.474 -6.553 1.00 21.11 C ATOM 62 OE1 GLU A 5 2.917 -12.714 -6.688 1.00 51.31 O ATOM 63 OE2 GLU A 5 2.990 -10.905 -5.441 1.00 64.24 O ATOM 0 H GLU A 5 3.236 -7.925 -7.983 1.00 55.43 H new ATOM 0 HA GLU A 5 5.591 -8.758 -9.324 1.00 75.21 H new ATOM 0 HB2 GLU A 5 5.155 -10.887 -8.244 1.00 34.34 H new ATOM 0 HB3 GLU A 5 4.824 -9.591 -7.111 1.00 34.34 H new ATOM 0 HG2 GLU A 5 2.372 -9.792 -7.722 1.00 61.24 H new ATOM 0 HG3 GLU A 5 2.782 -11.211 -8.666 1.00 61.24 H new ATOM 70 N PHE A 6 2.721 -9.558 -10.678 1.00 73.43 N ATOM 71 CA PHE A 6 2.093 -10.115 -11.872 1.00 4.45 C ATOM 72 C PHE A 6 2.159 -9.126 -13.032 1.00 1.43 C ATOM 73 O PHE A 6 2.233 -9.521 -14.196 1.00 52.30 O ATOM 74 CB PHE A 6 0.637 -10.483 -11.583 1.00 33.51 C ATOM 75 CG PHE A 6 -0.250 -9.292 -11.359 1.00 74.25 C ATOM 76 CD1 PHE A 6 -0.396 -8.748 -10.094 1.00 10.13 C ATOM 77 CD2 PHE A 6 -0.939 -8.717 -12.415 1.00 70.03 C ATOM 78 CE1 PHE A 6 -1.211 -7.651 -9.885 1.00 33.54 C ATOM 79 CE2 PHE A 6 -1.755 -7.620 -12.212 1.00 73.34 C ATOM 80 CZ PHE A 6 -1.893 -7.088 -10.945 1.00 44.34 C ATOM 0 H PHE A 6 2.077 -9.085 -10.044 1.00 73.43 H new ATOM 0 HA PHE A 6 2.639 -11.015 -12.154 1.00 4.45 H new ATOM 0 HB2 PHE A 6 0.246 -11.066 -12.417 1.00 33.51 H new ATOM 0 HB3 PHE A 6 0.601 -11.124 -10.702 1.00 33.51 H new ATOM 0 HD1 PHE A 6 0.133 -9.186 -9.261 1.00 10.13 H new ATOM 0 HD2 PHE A 6 -0.837 -9.131 -13.407 1.00 70.03 H new ATOM 0 HE1 PHE A 6 -1.314 -7.235 -8.894 1.00 33.54 H new ATOM 0 HE2 PHE A 6 -2.284 -7.179 -13.044 1.00 73.34 H new ATOM 0 HZ PHE A 6 -2.533 -6.233 -10.784 1.00 44.34 H new ATOM 90 N LEU A 7 2.131 -7.838 -12.706 1.00 22.12 N ATOM 91 CA LEU A 7 2.187 -6.791 -13.720 1.00 10.22 C ATOM 92 C LEU A 7 3.619 -6.570 -14.196 1.00 40.12 C ATOM 93 O LEU A 7 3.849 -6.121 -15.320 1.00 22.35 O ATOM 94 CB LEU A 7 1.615 -5.485 -13.165 1.00 30.23 C ATOM 95 CG LEU A 7 1.325 -4.390 -14.191 1.00 52.51 C ATOM 96 CD1 LEU A 7 2.606 -3.665 -14.575 1.00 14.34 C ATOM 97 CD2 LEU A 7 0.653 -4.978 -15.423 1.00 42.45 C ATOM 0 H LEU A 7 2.070 -7.494 -11.748 1.00 22.12 H new ATOM 0 HA LEU A 7 1.586 -7.111 -14.571 1.00 10.22 H new ATOM 0 HB2 LEU A 7 0.690 -5.713 -12.635 1.00 30.23 H new ATOM 0 HB3 LEU A 7 2.315 -5.089 -12.429 1.00 30.23 H new ATOM 0 HG LEU A 7 0.644 -3.668 -13.740 1.00 52.51 H new ATOM 0 HD11 LEU A 7 2.380 -2.889 -15.306 1.00 14.34 H new ATOM 0 HD12 LEU A 7 3.047 -3.210 -13.688 1.00 14.34 H new ATOM 0 HD13 LEU A 7 3.311 -4.376 -15.006 1.00 14.34 H new ATOM 0 HD21 LEU A 7 0.454 -4.184 -16.143 1.00 42.45 H new ATOM 0 HD22 LEU A 7 1.309 -5.722 -15.875 1.00 42.45 H new ATOM 0 HD23 LEU A 7 -0.286 -5.450 -15.135 1.00 42.45 H new ATOM 109 N LYS A 8 4.579 -6.890 -13.336 1.00 4.25 N ATOM 110 CA LYS A 8 5.990 -6.730 -13.668 1.00 70.33 C ATOM 111 C LYS A 8 6.432 -7.779 -14.684 1.00 35.44 C ATOM 112 O LYS A 8 7.576 -7.774 -15.136 1.00 71.04 O ATOM 113 CB LYS A 8 6.848 -6.835 -12.405 1.00 40.54 C ATOM 114 CG LYS A 8 8.319 -6.542 -12.644 1.00 2.33 C ATOM 115 CD LYS A 8 8.997 -6.030 -11.384 1.00 2.02 C ATOM 116 CE LYS A 8 8.641 -4.577 -11.110 1.00 42.23 C ATOM 117 NZ LYS A 8 9.587 -3.946 -10.149 1.00 11.45 N ATOM 0 H LYS A 8 4.406 -7.262 -12.402 1.00 4.25 H new ATOM 0 HA LYS A 8 6.124 -5.742 -14.109 1.00 70.33 H new ATOM 0 HB2 LYS A 8 6.465 -6.141 -11.657 1.00 40.54 H new ATOM 0 HB3 LYS A 8 6.748 -7.838 -11.990 1.00 40.54 H new ATOM 0 HG2 LYS A 8 8.820 -7.447 -12.986 1.00 2.33 H new ATOM 0 HG3 LYS A 8 8.419 -5.803 -13.439 1.00 2.33 H new ATOM 0 HD2 LYS A 8 8.700 -6.645 -10.534 1.00 2.02 H new ATOM 0 HD3 LYS A 8 10.078 -6.128 -11.486 1.00 2.02 H new ATOM 0 HE2 LYS A 8 8.648 -4.019 -12.046 1.00 42.23 H new ATOM 0 HE3 LYS A 8 7.628 -4.520 -10.712 1.00 42.23 H new ATOM 0 HZ1 LYS A 8 9.310 -2.956 -9.989 1.00 11.45 H new ATOM 0 HZ2 LYS A 8 9.562 -4.463 -9.247 1.00 11.45 H new ATOM 0 HZ3 LYS A 8 10.551 -3.977 -10.539 1.00 11.45 H new ATOM 131 N GLN A 9 5.516 -8.676 -15.037 1.00 65.12 N ATOM 132 CA GLN A 9 5.813 -9.730 -16.000 1.00 32.30 C ATOM 133 C GLN A 9 4.698 -9.852 -17.034 1.00 22.42 C ATOM 134 O GLN A 9 4.944 -10.201 -18.188 1.00 25.10 O ATOM 135 CB GLN A 9 6.007 -11.067 -15.281 1.00 54.33 C ATOM 136 CG GLN A 9 4.703 -11.722 -14.854 1.00 63.30 C ATOM 137 CD GLN A 9 4.858 -12.571 -13.607 1.00 41.42 C ATOM 138 OE1 GLN A 9 5.771 -12.359 -12.808 1.00 72.41 O ATOM 139 NE2 GLN A 9 3.964 -13.537 -13.434 1.00 24.31 N ATOM 0 H GLN A 9 4.564 -8.694 -14.671 1.00 65.12 H new ATOM 0 HA GLN A 9 6.736 -9.466 -16.517 1.00 32.30 H new ATOM 0 HB2 GLN A 9 6.548 -11.748 -15.938 1.00 54.33 H new ATOM 0 HB3 GLN A 9 6.630 -10.910 -14.401 1.00 54.33 H new ATOM 0 HG2 GLN A 9 3.955 -10.950 -14.673 1.00 63.30 H new ATOM 0 HG3 GLN A 9 4.329 -12.343 -15.668 1.00 63.30 H new ATOM 0 HE21 GLN A 9 3.224 -13.676 -14.122 1.00 24.31 H new ATOM 0 HE22 GLN A 9 4.017 -14.140 -12.613 1.00 24.31 H new ATOM 148 N ALA A 10 3.472 -9.563 -16.611 1.00 73.43 N ATOM 149 CA ALA A 10 2.320 -9.639 -17.501 1.00 34.20 C ATOM 150 C ALA A 10 2.620 -8.984 -18.845 1.00 15.43 C ATOM 151 O ALA A 10 2.158 -9.446 -19.888 1.00 52.20 O ATOM 152 CB ALA A 10 1.108 -8.987 -16.852 1.00 12.00 C ATOM 0 H ALA A 10 3.251 -9.274 -15.658 1.00 73.43 H new ATOM 0 HA ALA A 10 2.100 -10.691 -17.681 1.00 34.20 H new ATOM 0 HB1 ALA A 10 0.255 -9.051 -17.528 1.00 12.00 H new ATOM 0 HB2 ALA A 10 0.873 -9.502 -15.921 1.00 12.00 H new ATOM 0 HB3 ALA A 10 1.327 -7.940 -16.642 1.00 12.00 H new ATOM 158 N TRP A 11 3.394 -7.905 -18.811 1.00 71.35 N ATOM 159 CA TRP A 11 3.754 -7.186 -20.028 1.00 4.31 C ATOM 160 C TRP A 11 5.125 -7.623 -20.533 1.00 51.10 C ATOM 161 O TRP A 11 5.418 -7.526 -21.725 1.00 11.01 O ATOM 162 CB TRP A 11 3.748 -5.677 -19.774 1.00 21.54 C ATOM 163 CG TRP A 11 2.391 -5.137 -19.438 1.00 71.30 C ATOM 164 CD1 TRP A 11 2.062 -4.355 -18.368 1.00 33.41 C ATOM 165 CD2 TRP A 11 1.181 -5.341 -20.176 1.00 41.10 C ATOM 166 NE1 TRP A 11 0.720 -4.061 -18.396 1.00 51.41 N ATOM 167 CE2 TRP A 11 0.157 -4.653 -19.496 1.00 4.32 C ATOM 168 CE3 TRP A 11 0.863 -6.036 -21.346 1.00 42.30 C ATOM 169 CZ2 TRP A 11 -1.159 -4.642 -19.948 1.00 15.22 C ATOM 170 CZ3 TRP A 11 -0.444 -6.024 -21.793 1.00 73.21 C ATOM 171 CH2 TRP A 11 -1.442 -5.331 -21.096 1.00 14.51 C ATOM 0 H TRP A 11 3.784 -7.509 -17.956 1.00 71.35 H new ATOM 0 HA TRP A 11 3.014 -7.422 -20.792 1.00 4.31 H new ATOM 0 HB2 TRP A 11 4.434 -5.450 -18.958 1.00 21.54 H new ATOM 0 HB3 TRP A 11 4.126 -5.165 -20.659 1.00 21.54 H new ATOM 0 HD1 TRP A 11 2.755 -4.017 -17.611 1.00 33.41 H new ATOM 0 HE1 TRP A 11 0.223 -3.494 -17.709 1.00 51.41 H new ATOM 0 HE3 TRP A 11 1.625 -6.573 -21.891 1.00 42.30 H new ATOM 0 HZ2 TRP A 11 -1.930 -4.109 -19.412 1.00 15.22 H new ATOM 0 HZ3 TRP A 11 -0.701 -6.558 -22.696 1.00 73.21 H new ATOM 0 HH2 TRP A 11 -2.454 -5.341 -21.472 1.00 14.51 H new ATOM 182 N PHE A 12 5.961 -8.104 -19.620 1.00 25.54 N ATOM 183 CA PHE A 12 7.302 -8.556 -19.973 1.00 62.04 C ATOM 184 C PHE A 12 7.440 -10.062 -19.772 1.00 75.41 C ATOM 185 O PHE A 12 7.457 -10.549 -18.641 1.00 53.01 O ATOM 186 CB PHE A 12 8.349 -7.820 -19.134 1.00 60.52 C ATOM 187 CG PHE A 12 7.897 -6.468 -18.662 1.00 73.23 C ATOM 188 CD1 PHE A 12 8.350 -5.316 -19.283 1.00 41.43 C ATOM 189 CD2 PHE A 12 7.018 -6.350 -17.597 1.00 44.42 C ATOM 190 CE1 PHE A 12 7.936 -4.070 -18.852 1.00 14.42 C ATOM 191 CE2 PHE A 12 6.600 -5.107 -17.162 1.00 1.54 C ATOM 192 CZ PHE A 12 7.060 -3.965 -17.789 1.00 21.13 C ATOM 0 H PHE A 12 5.734 -8.191 -18.629 1.00 25.54 H new ATOM 0 HA PHE A 12 7.467 -8.332 -21.027 1.00 62.04 H new ATOM 0 HB2 PHE A 12 8.604 -8.431 -18.268 1.00 60.52 H new ATOM 0 HB3 PHE A 12 9.259 -7.705 -19.723 1.00 60.52 H new ATOM 0 HD1 PHE A 12 9.035 -5.392 -20.114 1.00 41.43 H new ATOM 0 HD2 PHE A 12 6.656 -7.239 -17.102 1.00 44.42 H new ATOM 0 HE1 PHE A 12 8.297 -3.180 -19.345 1.00 14.42 H new ATOM 0 HE2 PHE A 12 5.914 -5.028 -16.332 1.00 1.54 H new ATOM 0 HZ PHE A 12 6.736 -2.993 -17.449 1.00 21.13 H new ATOM 202 N ILE A 13 7.536 -10.794 -20.877 1.00 24.32 N ATOM 203 CA ILE A 13 7.673 -12.245 -20.822 1.00 54.52 C ATOM 204 C ILE A 13 8.782 -12.728 -21.750 1.00 54.25 C ATOM 205 O ILE A 13 8.778 -12.430 -22.944 1.00 45.23 O ATOM 206 CB ILE A 13 6.357 -12.948 -21.203 1.00 73.30 C ATOM 207 CG1 ILE A 13 5.406 -11.964 -21.887 1.00 52.10 C ATOM 208 CG2 ILE A 13 5.704 -13.554 -19.970 1.00 14.35 C ATOM 209 CD1 ILE A 13 4.119 -12.600 -22.366 1.00 4.34 C ATOM 0 H ILE A 13 7.521 -10.407 -21.821 1.00 24.32 H new ATOM 0 HA ILE A 13 7.928 -12.500 -19.793 1.00 54.52 H new ATOM 0 HB ILE A 13 6.582 -13.752 -21.903 1.00 73.30 H new ATOM 0 HG12 ILE A 13 5.167 -11.159 -21.192 1.00 52.10 H new ATOM 0 HG13 ILE A 13 5.916 -11.510 -22.737 1.00 52.10 H new ATOM 0 HG21 ILE A 13 4.775 -14.047 -20.256 1.00 14.35 H new ATOM 0 HG22 ILE A 13 6.379 -14.283 -19.522 1.00 14.35 H new ATOM 0 HG23 ILE A 13 5.489 -12.766 -19.248 1.00 14.35 H new ATOM 0 HD11 ILE A 13 3.494 -11.844 -22.840 1.00 4.34 H new ATOM 0 HD12 ILE A 13 4.347 -13.386 -23.086 1.00 4.34 H new ATOM 0 HD13 ILE A 13 3.587 -13.029 -21.517 1.00 4.34 H new ATOM 221 N GLU A 14 9.728 -13.477 -21.193 1.00 51.01 N ATOM 222 CA GLU A 14 10.843 -14.003 -21.972 1.00 51.42 C ATOM 223 C GLU A 14 10.510 -15.380 -22.537 1.00 70.44 C ATOM 224 O GLU A 14 9.686 -16.107 -21.984 1.00 23.42 O ATOM 225 CB GLU A 14 12.104 -14.084 -21.109 1.00 35.31 C ATOM 226 CG GLU A 14 12.869 -12.774 -21.024 1.00 32.44 C ATOM 227 CD GLU A 14 13.753 -12.535 -22.232 1.00 72.52 C ATOM 228 OE1 GLU A 14 13.820 -13.428 -23.103 1.00 61.20 O ATOM 229 OE2 GLU A 14 14.377 -11.457 -22.307 1.00 42.23 O ATOM 0 H GLU A 14 9.745 -13.733 -20.206 1.00 51.01 H new ATOM 0 HA GLU A 14 11.025 -13.323 -22.804 1.00 51.42 H new ATOM 0 HB2 GLU A 14 11.826 -14.398 -20.103 1.00 35.31 H new ATOM 0 HB3 GLU A 14 12.762 -14.853 -21.513 1.00 35.31 H new ATOM 0 HG2 GLU A 14 12.162 -11.950 -20.927 1.00 32.44 H new ATOM 0 HG3 GLU A 14 13.483 -12.774 -20.123 1.00 32.44 H new ATOM 236 N ASN A 15 11.157 -15.732 -23.644 1.00 53.52 N ATOM 237 CA ASN A 15 10.929 -17.021 -24.286 1.00 21.21 C ATOM 238 C ASN A 15 11.673 -18.133 -23.552 1.00 43.22 C ATOM 239 O ASN A 15 11.169 -19.247 -23.418 1.00 73.05 O ATOM 240 CB ASN A 15 11.375 -16.972 -25.749 1.00 24.45 C ATOM 241 CG ASN A 15 12.883 -16.887 -25.890 1.00 52.54 C ATOM 242 OD1 ASN A 15 13.484 -15.845 -25.627 1.00 51.11 O ATOM 243 ND2 ASN A 15 13.501 -17.985 -26.309 1.00 1.22 N ATOM 0 H ASN A 15 11.843 -15.142 -24.115 1.00 53.52 H new ATOM 0 HA ASN A 15 9.861 -17.235 -24.246 1.00 21.21 H new ATOM 0 HB2 ASN A 15 11.014 -17.861 -26.266 1.00 24.45 H new ATOM 0 HB3 ASN A 15 10.918 -16.111 -26.237 1.00 24.45 H new ATOM 0 HD21 ASN A 15 14.514 -17.987 -26.425 1.00 1.22 H new ATOM 0 HD22 ASN A 15 12.962 -18.826 -26.515 1.00 1.22 H new ATOM 250 N GLU A 16 12.876 -17.820 -23.079 1.00 34.23 N ATOM 251 CA GLU A 16 13.689 -18.793 -22.359 1.00 31.02 C ATOM 252 C GLU A 16 12.948 -19.321 -21.134 1.00 21.42 C ATOM 253 O GLU A 16 13.061 -20.497 -20.787 1.00 54.35 O ATOM 254 CB GLU A 16 15.018 -18.165 -21.933 1.00 54.22 C ATOM 255 CG GLU A 16 15.912 -19.108 -21.146 1.00 42.40 C ATOM 256 CD GLU A 16 16.467 -20.233 -21.998 1.00 2.40 C ATOM 257 OE1 GLU A 16 15.905 -21.347 -21.948 1.00 53.43 O ATOM 258 OE2 GLU A 16 17.463 -20.000 -22.714 1.00 4.53 O ATOM 0 H GLU A 16 13.308 -16.902 -23.181 1.00 34.23 H new ATOM 0 HA GLU A 16 13.889 -19.629 -23.030 1.00 31.02 H new ATOM 0 HB2 GLU A 16 15.552 -17.828 -22.821 1.00 54.22 H new ATOM 0 HB3 GLU A 16 14.815 -17.281 -21.329 1.00 54.22 H new ATOM 0 HG2 GLU A 16 16.738 -18.543 -20.714 1.00 42.40 H new ATOM 0 HG3 GLU A 16 15.346 -19.531 -20.316 1.00 42.40 H new ATOM 265 N GLU A 17 12.192 -18.443 -20.483 1.00 35.34 N ATOM 266 CA GLU A 17 11.434 -18.821 -19.296 1.00 34.14 C ATOM 267 C GLU A 17 9.986 -19.143 -19.654 1.00 54.41 C ATOM 268 O GLU A 17 9.068 -18.858 -18.885 1.00 51.23 O ATOM 269 CB GLU A 17 11.476 -17.698 -18.257 1.00 62.03 C ATOM 270 CG GLU A 17 11.132 -18.157 -16.850 1.00 45.31 C ATOM 271 CD GLU A 17 11.234 -17.039 -15.831 1.00 4.42 C ATOM 272 OE1 GLU A 17 11.100 -15.862 -16.227 1.00 13.32 O ATOM 273 OE2 GLU A 17 11.449 -17.340 -14.638 1.00 52.12 O ATOM 0 H GLU A 17 12.088 -17.466 -20.757 1.00 35.34 H new ATOM 0 HA GLU A 17 11.893 -19.715 -18.873 1.00 34.14 H new ATOM 0 HB2 GLU A 17 12.472 -17.256 -18.252 1.00 62.03 H new ATOM 0 HB3 GLU A 17 10.780 -16.913 -18.554 1.00 62.03 H new ATOM 0 HG2 GLU A 17 10.120 -18.561 -16.841 1.00 45.31 H new ATOM 0 HG3 GLU A 17 11.801 -18.968 -16.562 1.00 45.31 H new ATOM 280 N GLN A 18 9.790 -19.737 -20.827 1.00 5.40 N ATOM 281 CA GLN A 18 8.455 -20.095 -21.288 1.00 75.50 C ATOM 282 C GLN A 18 7.832 -21.154 -20.383 1.00 65.03 C ATOM 283 O GLN A 18 8.537 -21.983 -19.807 1.00 53.54 O ATOM 284 CB GLN A 18 8.510 -20.607 -22.729 1.00 34.25 C ATOM 285 CG GLN A 18 7.959 -19.621 -23.746 1.00 11.01 C ATOM 286 CD GLN A 18 8.500 -19.859 -25.142 1.00 31.32 C ATOM 287 OE1 GLN A 18 9.414 -20.661 -25.337 1.00 42.43 O ATOM 288 NE2 GLN A 18 7.937 -19.163 -26.122 1.00 74.13 N ATOM 0 H GLN A 18 10.539 -19.980 -21.475 1.00 5.40 H new ATOM 0 HA GLN A 18 7.833 -19.200 -21.251 1.00 75.50 H new ATOM 0 HB2 GLN A 18 9.544 -20.840 -22.984 1.00 34.25 H new ATOM 0 HB3 GLN A 18 7.948 -21.538 -22.797 1.00 34.25 H new ATOM 0 HG2 GLN A 18 6.872 -19.694 -23.765 1.00 11.01 H new ATOM 0 HG3 GLN A 18 8.205 -18.606 -23.433 1.00 11.01 H new ATOM 0 HE21 GLN A 18 7.182 -18.509 -25.915 1.00 74.13 H new ATOM 0 HE22 GLN A 18 8.259 -19.282 -27.082 1.00 74.13 H new ATOM 297 N GLU A 19 6.509 -21.119 -20.263 1.00 70.44 N ATOM 298 CA GLU A 19 5.793 -22.076 -19.427 1.00 41.22 C ATOM 299 C GLU A 19 5.575 -23.391 -20.170 1.00 33.03 C ATOM 300 O GLU A 19 4.876 -23.436 -21.182 1.00 71.14 O ATOM 301 CB GLU A 19 4.447 -21.496 -18.988 1.00 40.21 C ATOM 302 CG GLU A 19 4.540 -20.602 -17.763 1.00 0.11 C ATOM 303 CD GLU A 19 5.222 -19.280 -18.056 1.00 3.31 C ATOM 304 OE1 GLU A 19 6.399 -19.121 -17.668 1.00 72.20 O ATOM 305 OE2 GLU A 19 4.580 -18.404 -18.672 1.00 43.13 O ATOM 0 H GLU A 19 5.911 -20.439 -20.733 1.00 70.44 H new ATOM 0 HA GLU A 19 6.400 -22.274 -18.544 1.00 41.22 H new ATOM 0 HB2 GLU A 19 4.021 -20.925 -19.813 1.00 40.21 H new ATOM 0 HB3 GLU A 19 3.759 -22.315 -18.778 1.00 40.21 H new ATOM 0 HG2 GLU A 19 3.538 -20.412 -17.379 1.00 0.11 H new ATOM 0 HG3 GLU A 19 5.088 -21.123 -16.978 1.00 0.11 H new ATOM 312 N TYR A 20 6.178 -24.459 -19.659 1.00 51.32 N ATOM 313 CA TYR A 20 6.053 -25.775 -20.275 1.00 14.44 C ATOM 314 C TYR A 20 6.401 -26.877 -19.279 1.00 41.02 C ATOM 315 O TYR A 20 7.343 -26.749 -18.497 1.00 44.25 O ATOM 316 CB TYR A 20 6.960 -25.875 -21.502 1.00 74.12 C ATOM 317 CG TYR A 20 6.297 -25.421 -22.783 1.00 61.44 C ATOM 318 CD1 TYR A 20 6.731 -24.280 -23.447 1.00 24.24 C ATOM 319 CD2 TYR A 20 5.236 -26.133 -23.330 1.00 44.11 C ATOM 320 CE1 TYR A 20 6.129 -23.861 -24.617 1.00 72.30 C ATOM 321 CE2 TYR A 20 4.629 -25.722 -24.501 1.00 31.32 C ATOM 322 CZ TYR A 20 5.078 -24.586 -25.140 1.00 44.04 C ATOM 323 OH TYR A 20 4.475 -24.173 -26.306 1.00 51.10 O ATOM 0 H TYR A 20 6.758 -24.439 -18.820 1.00 51.32 H new ATOM 0 HA TYR A 20 5.017 -25.906 -20.587 1.00 14.44 H new ATOM 0 HB2 TYR A 20 7.854 -25.275 -21.333 1.00 74.12 H new ATOM 0 HB3 TYR A 20 7.287 -26.908 -21.618 1.00 74.12 H new ATOM 0 HD1 TYR A 20 7.554 -23.711 -23.041 1.00 24.24 H new ATOM 0 HD2 TYR A 20 4.880 -27.022 -22.831 1.00 44.11 H new ATOM 0 HE1 TYR A 20 6.479 -22.971 -25.120 1.00 72.30 H new ATOM 0 HE2 TYR A 20 3.807 -26.288 -24.914 1.00 31.32 H new ATOM 0 HH TYR A 20 3.753 -24.794 -26.539 1.00 51.10 H new ATOM 333 N VAL A 21 5.634 -27.962 -19.315 1.00 15.32 N ATOM 334 CA VAL A 21 5.861 -29.089 -18.418 1.00 54.30 C ATOM 335 C VAL A 21 6.770 -30.129 -19.062 1.00 42.11 C ATOM 336 O VAL A 21 6.769 -30.298 -20.281 1.00 20.20 O ATOM 337 CB VAL A 21 4.535 -29.761 -18.015 1.00 32.21 C ATOM 338 CG1 VAL A 21 3.714 -28.836 -17.129 1.00 42.15 C ATOM 339 CG2 VAL A 21 3.747 -30.167 -19.251 1.00 34.41 C ATOM 0 H VAL A 21 4.850 -28.084 -19.956 1.00 15.32 H new ATOM 0 HA VAL A 21 6.344 -28.691 -17.526 1.00 54.30 H new ATOM 0 HB VAL A 21 4.763 -30.662 -17.445 1.00 32.21 H new ATOM 0 HG11 VAL A 21 2.781 -29.328 -16.855 1.00 42.15 H new ATOM 0 HG12 VAL A 21 4.279 -28.600 -16.227 1.00 42.15 H new ATOM 0 HG13 VAL A 21 3.493 -27.916 -17.670 1.00 42.15 H new ATOM 0 HG21 VAL A 21 2.813 -30.640 -18.948 1.00 34.41 H new ATOM 0 HG22 VAL A 21 3.528 -29.283 -19.850 1.00 34.41 H new ATOM 0 HG23 VAL A 21 4.334 -30.869 -19.842 1.00 34.41 H new ATOM 349 N GLN A 22 7.545 -30.823 -18.235 1.00 31.03 N ATOM 350 CA GLN A 22 8.460 -31.847 -18.724 1.00 71.24 C ATOM 351 C GLN A 22 7.761 -33.199 -18.823 1.00 62.23 C ATOM 352 O GLN A 22 7.016 -33.593 -17.925 1.00 41.21 O ATOM 353 CB GLN A 22 9.678 -31.955 -17.805 1.00 35.02 C ATOM 354 CG GLN A 22 10.592 -33.122 -18.140 1.00 60.04 C ATOM 355 CD GLN A 22 10.169 -34.409 -17.461 1.00 20.34 C ATOM 356 OE1 GLN A 22 9.476 -34.389 -16.443 1.00 4.33 O ATOM 357 NE2 GLN A 22 10.584 -35.539 -18.021 1.00 62.21 N ATOM 0 H GLN A 22 7.557 -30.695 -17.223 1.00 31.03 H new ATOM 0 HA GLN A 22 8.791 -31.556 -19.721 1.00 71.24 H new ATOM 0 HB2 GLN A 22 10.249 -31.029 -17.863 1.00 35.02 H new ATOM 0 HB3 GLN A 22 9.337 -32.055 -16.775 1.00 35.02 H new ATOM 0 HG2 GLN A 22 10.602 -33.272 -19.220 1.00 60.04 H new ATOM 0 HG3 GLN A 22 11.612 -32.877 -17.842 1.00 60.04 H new ATOM 0 HE21 GLN A 22 11.157 -35.510 -18.864 1.00 62.21 H new ATOM 0 HE22 GLN A 22 10.330 -36.436 -17.608 1.00 62.21 H new ATOM 366 N THR A 23 8.006 -33.908 -19.921 1.00 41.43 N ATOM 367 CA THR A 23 7.400 -35.215 -20.139 1.00 15.14 C ATOM 368 C THR A 23 8.448 -36.321 -20.100 1.00 40.32 C ATOM 369 O THR A 23 9.547 -36.167 -20.633 1.00 2.32 O ATOM 370 CB THR A 23 6.658 -35.273 -21.487 1.00 52.14 C ATOM 371 OG1 THR A 23 7.472 -34.704 -22.519 1.00 12.21 O ATOM 372 CG2 THR A 23 5.334 -34.527 -21.410 1.00 22.25 C ATOM 0 H THR A 23 8.621 -33.598 -20.674 1.00 41.43 H new ATOM 0 HA THR A 23 6.684 -35.369 -19.332 1.00 15.14 H new ATOM 0 HB THR A 23 6.455 -36.318 -21.719 1.00 52.14 H new ATOM 0 HG1 THR A 23 6.994 -34.746 -23.373 1.00 12.21 H new ATOM 0 HG21 THR A 23 4.829 -34.582 -22.374 1.00 22.25 H new ATOM 0 HG22 THR A 23 4.705 -34.980 -20.644 1.00 22.25 H new ATOM 0 HG23 THR A 23 5.519 -33.483 -21.157 1.00 22.25 H new ATOM 380 N VAL A 24 8.101 -37.437 -19.467 1.00 62.14 N ATOM 381 CA VAL A 24 9.012 -38.570 -19.361 1.00 64.32 C ATOM 382 C VAL A 24 9.157 -39.287 -20.699 1.00 54.32 C ATOM 383 O VAL A 24 8.230 -39.304 -21.510 1.00 43.01 O ATOM 384 CB VAL A 24 8.533 -39.579 -18.300 1.00 53.24 C ATOM 385 CG1 VAL A 24 9.586 -40.651 -18.068 1.00 3.14 C ATOM 386 CG2 VAL A 24 8.192 -38.864 -17.002 1.00 12.32 C ATOM 0 H VAL A 24 7.196 -37.581 -19.020 1.00 62.14 H new ATOM 0 HA VAL A 24 9.980 -38.169 -19.060 1.00 64.32 H new ATOM 0 HB VAL A 24 7.630 -40.066 -18.668 1.00 53.24 H new ATOM 0 HG11 VAL A 24 9.230 -41.354 -17.315 1.00 3.14 H new ATOM 0 HG12 VAL A 24 9.776 -41.183 -19.001 1.00 3.14 H new ATOM 0 HG13 VAL A 24 10.509 -40.186 -17.721 1.00 3.14 H new ATOM 0 HG21 VAL A 24 7.855 -39.592 -16.263 1.00 12.32 H new ATOM 0 HG22 VAL A 24 9.076 -38.349 -16.627 1.00 12.32 H new ATOM 0 HG23 VAL A 24 7.399 -38.138 -17.184 1.00 12.32 H new ATOM 396 N LYS A 25 10.325 -39.878 -20.924 1.00 72.43 N ATOM 397 CA LYS A 25 10.592 -40.599 -22.163 1.00 72.14 C ATOM 398 C LYS A 25 11.223 -41.958 -21.877 1.00 51.03 C ATOM 399 O LYS A 25 11.056 -42.905 -22.646 1.00 43.15 O ATOM 400 CB LYS A 25 11.513 -39.777 -23.067 1.00 64.02 C ATOM 401 CG LYS A 25 12.827 -39.392 -22.408 1.00 74.42 C ATOM 402 CD LYS A 25 13.922 -40.398 -22.719 1.00 63.22 C ATOM 403 CE LYS A 25 14.692 -40.013 -23.973 1.00 65.51 C ATOM 404 NZ LYS A 25 14.058 -40.561 -25.204 1.00 33.01 N ATOM 0 H LYS A 25 11.103 -39.872 -20.264 1.00 72.43 H new ATOM 0 HA LYS A 25 9.642 -40.760 -22.672 1.00 72.14 H new ATOM 0 HB2 LYS A 25 11.723 -40.347 -23.972 1.00 64.02 H new ATOM 0 HB3 LYS A 25 10.992 -38.871 -23.375 1.00 64.02 H new ATOM 0 HG2 LYS A 25 13.132 -38.403 -22.752 1.00 74.42 H new ATOM 0 HG3 LYS A 25 12.688 -39.326 -21.329 1.00 74.42 H new ATOM 0 HD2 LYS A 25 14.608 -40.463 -21.875 1.00 63.22 H new ATOM 0 HD3 LYS A 25 13.483 -41.387 -22.850 1.00 63.22 H new ATOM 0 HE2 LYS A 25 14.747 -38.927 -24.046 1.00 65.51 H new ATOM 0 HE3 LYS A 25 15.716 -40.380 -23.898 1.00 65.51 H new ATOM 0 HZ1 LYS A 25 14.756 -40.579 -25.975 1.00 33.01 H new ATOM 0 HZ2 LYS A 25 13.720 -41.527 -25.020 1.00 33.01 H new ATOM 0 HZ3 LYS A 25 13.255 -39.960 -25.478 1.00 33.01 H new TER 418 LYS A 25