USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 GLY N :NH3+ -168:sc=-0.00266 (180deg=-0.147) USER MOD Single : A 5 CYS SG : rot -166:sc= 0.372 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 87:sc= 1.3 USER MOD Single : A 21 THR OG1 : rot -35:sc= 0.442 USER MOD Single : A 27 SER OG : rot 66:sc= 0.0412 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.398 0.363 -4.030 1.00 63.53 N ATOM 2 CA GLY A 1 1.917 1.452 -3.224 1.00 51.45 C ATOM 3 C GLY A 1 1.601 2.812 -3.816 1.00 64.10 C ATOM 4 O GLY A 1 1.468 3.796 -3.089 1.00 41.42 O ATOM 0 H1 GLY A 1 1.457 -0.525 -3.493 1.00 63.53 H new ATOM 0 H2 GLY A 1 0.405 0.554 -4.274 1.00 63.53 H new ATOM 0 H3 GLY A 1 1.959 0.278 -4.902 1.00 63.53 H new ATOM 0 HA2 GLY A 1 1.497 1.389 -2.220 1.00 51.45 H new ATOM 0 HA3 GLY A 1 2.997 1.344 -3.125 1.00 51.45 H new ATOM 8 N TRP A 2 1.484 2.867 -5.138 1.00 15.04 N ATOM 9 CA TRP A 2 1.183 4.117 -5.826 1.00 45.25 C ATOM 10 C TRP A 2 -0.101 4.739 -5.290 1.00 40.53 C ATOM 11 O TRP A 2 -0.155 5.939 -5.020 1.00 12.33 O ATOM 12 CB TRP A 2 1.059 3.877 -7.332 1.00 34.42 C ATOM 13 CG TRP A 2 2.370 3.587 -7.998 1.00 13.40 C ATOM 14 CD1 TRP A 2 3.505 4.343 -7.935 1.00 42.41 C ATOM 15 CD2 TRP A 2 2.679 2.463 -8.829 1.00 1.30 C ATOM 16 NE1 TRP A 2 4.502 3.757 -8.677 1.00 41.00 N ATOM 17 CE2 TRP A 2 4.021 2.602 -9.235 1.00 10.13 C ATOM 18 CE3 TRP A 2 1.954 1.352 -9.268 1.00 44.21 C ATOM 19 CZ2 TRP A 2 4.649 1.672 -10.058 1.00 62.05 C ATOM 20 CZ3 TRP A 2 2.579 0.430 -10.086 1.00 2.11 C ATOM 21 CH2 TRP A 2 3.916 0.594 -10.474 1.00 32.24 C ATOM 0 H TRP A 2 1.593 2.061 -5.754 1.00 15.04 H new ATOM 0 HA TRP A 2 2.004 4.810 -5.642 1.00 45.25 H new ATOM 0 HB2 TRP A 2 0.380 3.042 -7.505 1.00 34.42 H new ATOM 0 HB3 TRP A 2 0.610 4.755 -7.797 1.00 34.42 H new ATOM 0 HD1 TRP A 2 3.605 5.266 -7.383 1.00 42.41 H new ATOM 0 HE1 TRP A 2 5.447 4.123 -8.793 1.00 41.00 H new ATOM 0 HE3 TRP A 2 0.924 1.216 -8.973 1.00 44.21 H new ATOM 0 HZ2 TRP A 2 5.679 1.797 -10.358 1.00 62.05 H new ATOM 0 HZ3 TRP A 2 2.028 -0.432 -10.432 1.00 2.11 H new ATOM 0 HH2 TRP A 2 4.376 -0.145 -11.113 1.00 32.24 H new ATOM 32 N VAL A 3 -1.134 3.917 -5.138 1.00 62.45 N ATOM 33 CA VAL A 3 -2.418 4.387 -4.633 1.00 30.30 C ATOM 34 C VAL A 3 -2.282 4.945 -3.221 1.00 3.11 C ATOM 35 O VAL A 3 -3.041 5.824 -2.814 1.00 42.11 O ATOM 36 CB VAL A 3 -3.466 3.258 -4.628 1.00 54.40 C ATOM 37 CG1 VAL A 3 -4.789 3.760 -4.069 1.00 2.44 C ATOM 38 CG2 VAL A 3 -3.650 2.696 -6.030 1.00 10.25 C ATOM 0 H VAL A 3 -1.107 2.921 -5.358 1.00 62.45 H new ATOM 0 HA VAL A 3 -2.751 5.179 -5.303 1.00 30.30 H new ATOM 0 HB VAL A 3 -3.107 2.456 -3.983 1.00 54.40 H new ATOM 0 HG11 VAL A 3 -5.517 2.949 -4.073 1.00 2.44 H new ATOM 0 HG12 VAL A 3 -4.643 4.111 -3.047 1.00 2.44 H new ATOM 0 HG13 VAL A 3 -5.156 4.581 -4.685 1.00 2.44 H new ATOM 0 HG21 VAL A 3 -4.394 1.899 -6.008 1.00 10.25 H new ATOM 0 HG22 VAL A 3 -3.987 3.488 -6.698 1.00 10.25 H new ATOM 0 HG23 VAL A 3 -2.702 2.297 -6.389 1.00 10.25 H new ATOM 48 N ALA A 4 -1.308 4.429 -2.478 1.00 34.33 N ATOM 49 CA ALA A 4 -1.070 4.877 -1.111 1.00 55.45 C ATOM 50 C ALA A 4 -0.316 6.202 -1.092 1.00 51.54 C ATOM 51 O ALA A 4 -0.566 7.059 -0.243 1.00 61.34 O ATOM 52 CB ALA A 4 -0.302 3.819 -0.335 1.00 24.13 C ATOM 0 H ALA A 4 -0.671 3.700 -2.800 1.00 34.33 H new ATOM 0 HA ALA A 4 -2.037 5.032 -0.632 1.00 55.45 H new ATOM 0 HB1 ALA A 4 -0.131 4.167 0.684 1.00 24.13 H new ATOM 0 HB2 ALA A 4 -0.879 2.895 -0.311 1.00 24.13 H new ATOM 0 HB3 ALA A 4 0.656 3.635 -0.821 1.00 24.13 H new ATOM 58 N CYS A 5 0.608 6.365 -2.033 1.00 4.22 N ATOM 59 CA CYS A 5 1.401 7.586 -2.124 1.00 32.41 C ATOM 60 C CYS A 5 0.528 8.772 -2.523 1.00 43.20 C ATOM 61 O CYS A 5 0.610 9.846 -1.926 1.00 31.53 O ATOM 62 CB CYS A 5 2.534 7.408 -3.136 1.00 41.44 C ATOM 63 SG CYS A 5 4.153 7.047 -2.384 1.00 45.42 S ATOM 0 H CYS A 5 0.826 5.667 -2.744 1.00 4.22 H new ATOM 0 HA CYS A 5 1.829 7.787 -1.142 1.00 32.41 H new ATOM 0 HB2 CYS A 5 2.274 6.599 -3.818 1.00 41.44 H new ATOM 0 HB3 CYS A 5 2.618 8.315 -3.735 1.00 41.44 H new ATOM 0 HG CYS A 5 5.088 7.199 -3.274 1.00 45.42 H new ATOM 68 N VAL A 6 -0.307 8.571 -3.537 1.00 71.32 N ATOM 69 CA VAL A 6 -1.196 9.623 -4.016 1.00 31.51 C ATOM 70 C VAL A 6 -2.130 10.099 -2.909 1.00 22.10 C ATOM 71 O VAL A 6 -2.564 11.250 -2.901 1.00 70.12 O ATOM 72 CB VAL A 6 -2.039 9.143 -5.213 1.00 0.43 C ATOM 73 CG1 VAL A 6 -1.147 8.835 -6.405 1.00 45.13 C ATOM 74 CG2 VAL A 6 -2.867 7.927 -4.828 1.00 32.05 C ATOM 0 H VAL A 6 -0.387 7.689 -4.043 1.00 71.32 H new ATOM 0 HA VAL A 6 -0.564 10.451 -4.335 1.00 31.51 H new ATOM 0 HB VAL A 6 -2.722 9.943 -5.498 1.00 0.43 H new ATOM 0 HG11 VAL A 6 -1.760 8.497 -7.241 1.00 45.13 H new ATOM 0 HG12 VAL A 6 -0.603 9.734 -6.694 1.00 45.13 H new ATOM 0 HG13 VAL A 6 -0.438 8.052 -6.136 1.00 45.13 H new ATOM 0 HG21 VAL A 6 -3.456 7.602 -5.685 1.00 32.05 H new ATOM 0 HG22 VAL A 6 -2.204 7.120 -4.516 1.00 32.05 H new ATOM 0 HG23 VAL A 6 -3.535 8.187 -4.007 1.00 32.05 H new ATOM 84 N GLY A 7 -2.435 9.204 -1.974 1.00 1.44 N ATOM 85 CA GLY A 7 -3.315 9.552 -0.874 1.00 14.13 C ATOM 86 C GLY A 7 -2.611 10.356 0.201 1.00 22.33 C ATOM 87 O GLY A 7 -3.043 11.455 0.548 1.00 61.43 O ATOM 0 H GLY A 7 -2.088 8.245 -1.959 1.00 1.44 H new ATOM 0 HA2 GLY A 7 -4.160 10.124 -1.256 1.00 14.13 H new ATOM 0 HA3 GLY A 7 -3.720 8.640 -0.435 1.00 14.13 H new ATOM 91 N ALA A 8 -1.523 9.806 0.732 1.00 73.23 N ATOM 92 CA ALA A 8 -0.757 10.479 1.773 1.00 35.13 C ATOM 93 C ALA A 8 -0.024 11.695 1.217 1.00 71.52 C ATOM 94 O ALA A 8 0.510 12.509 1.970 1.00 11.03 O ATOM 95 CB ALA A 8 0.229 9.512 2.412 1.00 74.22 C ATOM 0 H ALA A 8 -1.153 8.896 0.458 1.00 73.23 H new ATOM 0 HA ALA A 8 -1.455 10.826 2.535 1.00 35.13 H new ATOM 0 HB1 ALA A 8 0.794 10.028 3.188 1.00 74.22 H new ATOM 0 HB2 ALA A 8 -0.315 8.677 2.854 1.00 74.22 H new ATOM 0 HB3 ALA A 8 0.915 9.137 1.652 1.00 74.22 H new ATOM 101 N CYS A 9 -0.001 11.811 -0.107 1.00 11.13 N ATOM 102 CA CYS A 9 0.668 12.927 -0.765 1.00 72.41 C ATOM 103 C CYS A 9 0.196 14.259 -0.190 1.00 45.34 C ATOM 104 O CYS A 9 0.934 14.934 0.527 1.00 31.42 O ATOM 105 CB CYS A 9 0.407 12.888 -2.272 1.00 74.41 C ATOM 106 SG CYS A 9 1.841 12.358 -3.262 1.00 21.30 S ATOM 0 H CYS A 9 -0.438 11.146 -0.745 1.00 11.13 H new ATOM 0 HA CYS A 9 1.739 12.833 -0.586 1.00 72.41 H new ATOM 0 HB2 CYS A 9 -0.426 12.213 -2.468 1.00 74.41 H new ATOM 0 HB3 CYS A 9 0.098 13.880 -2.602 1.00 74.41 H new ATOM 111 N GLY A 10 -1.039 14.632 -0.512 1.00 3.54 N ATOM 112 CA GLY A 10 -1.588 15.882 -0.019 1.00 42.32 C ATOM 113 C GLY A 10 -3.035 16.079 -0.424 1.00 34.14 C ATOM 114 O GLY A 10 -3.387 15.931 -1.594 1.00 71.55 O ATOM 0 H GLY A 10 -1.669 14.091 -1.105 1.00 3.54 H new ATOM 0 HA2 GLY A 10 -1.512 15.905 1.068 1.00 42.32 H new ATOM 0 HA3 GLY A 10 -0.992 16.712 -0.398 1.00 42.32 H new ATOM 118 N THR A 11 -3.880 16.413 0.548 1.00 64.53 N ATOM 119 CA THR A 11 -5.298 16.627 0.288 1.00 64.22 C ATOM 120 C THR A 11 -5.510 17.785 -0.681 1.00 32.53 C ATOM 121 O THR A 11 -6.590 17.940 -1.250 1.00 55.33 O ATOM 122 CB THR A 11 -6.070 16.913 1.589 1.00 33.43 C ATOM 123 OG1 THR A 11 -5.723 15.946 2.587 1.00 12.45 O ATOM 124 CG2 THR A 11 -7.572 16.880 1.345 1.00 4.45 C ATOM 0 H THR A 11 -3.606 16.541 1.522 1.00 64.53 H new ATOM 0 HA THR A 11 -5.680 15.709 -0.158 1.00 64.22 H new ATOM 0 HB THR A 11 -5.796 17.909 1.937 1.00 33.43 H new ATOM 0 HG1 THR A 11 -6.217 16.136 3.412 1.00 12.45 H new ATOM 0 HG21 THR A 11 -8.097 17.085 2.278 1.00 4.45 H new ATOM 0 HG22 THR A 11 -7.837 17.636 0.606 1.00 4.45 H new ATOM 0 HG23 THR A 11 -7.859 15.895 0.976 1.00 4.45 H new ATOM 132 N VAL A 12 -4.473 18.595 -0.864 1.00 64.11 N ATOM 133 CA VAL A 12 -4.545 19.738 -1.766 1.00 15.20 C ATOM 134 C VAL A 12 -4.606 19.287 -3.221 1.00 44.41 C ATOM 135 O VAL A 12 -5.133 19.994 -4.080 1.00 42.54 O ATOM 136 CB VAL A 12 -3.339 20.677 -1.580 1.00 42.34 C ATOM 137 CG1 VAL A 12 -2.095 20.082 -2.222 1.00 61.20 C ATOM 138 CG2 VAL A 12 -3.640 22.052 -2.158 1.00 14.14 C ATOM 0 H VAL A 12 -3.572 18.481 -0.399 1.00 64.11 H new ATOM 0 HA VAL A 12 -5.458 20.279 -1.518 1.00 15.20 H new ATOM 0 HB VAL A 12 -3.150 20.790 -0.512 1.00 42.34 H new ATOM 0 HG11 VAL A 12 -1.253 20.760 -2.080 1.00 61.20 H new ATOM 0 HG12 VAL A 12 -1.870 19.122 -1.758 1.00 61.20 H new ATOM 0 HG13 VAL A 12 -2.269 19.938 -3.288 1.00 61.20 H new ATOM 0 HG21 VAL A 12 -2.777 22.703 -2.018 1.00 14.14 H new ATOM 0 HG22 VAL A 12 -3.856 21.960 -3.222 1.00 14.14 H new ATOM 0 HG23 VAL A 12 -4.503 22.480 -1.648 1.00 14.14 H new ATOM 148 N CYS A 13 -4.062 18.105 -3.491 1.00 54.23 N ATOM 149 CA CYS A 13 -4.054 17.558 -4.843 1.00 4.14 C ATOM 150 C CYS A 13 -5.465 17.516 -5.422 1.00 2.13 C ATOM 151 O CYS A 13 -5.720 18.045 -6.504 1.00 43.44 O ATOM 152 CB CYS A 13 -3.448 16.153 -4.842 1.00 75.14 C ATOM 153 SG CYS A 13 -2.217 15.874 -6.155 1.00 63.42 S ATOM 0 H CYS A 13 -3.621 17.508 -2.792 1.00 54.23 H new ATOM 0 HA CYS A 13 -3.444 18.210 -5.469 1.00 4.14 H new ATOM 0 HB2 CYS A 13 -2.979 15.972 -3.875 1.00 75.14 H new ATOM 0 HB3 CYS A 13 -4.250 15.423 -4.949 1.00 75.14 H new ATOM 158 N LEU A 14 -6.378 16.884 -4.694 1.00 33.44 N ATOM 159 CA LEU A 14 -7.765 16.772 -5.134 1.00 4.23 C ATOM 160 C LEU A 14 -8.444 18.138 -5.144 1.00 71.20 C ATOM 161 O LEU A 14 -9.185 18.467 -6.070 1.00 63.42 O ATOM 162 CB LEU A 14 -8.534 15.814 -4.223 1.00 71.20 C ATOM 163 CG LEU A 14 -10.041 15.721 -4.467 1.00 23.52 C ATOM 164 CD1 LEU A 14 -10.325 15.056 -5.805 1.00 1.30 C ATOM 165 CD2 LEU A 14 -10.718 14.959 -3.337 1.00 23.33 C ATOM 0 H LEU A 14 -6.184 16.441 -3.796 1.00 33.44 H new ATOM 0 HA LEU A 14 -7.768 16.377 -6.150 1.00 4.23 H new ATOM 0 HB2 LEU A 14 -8.106 14.818 -4.333 1.00 71.20 H new ATOM 0 HB3 LEU A 14 -8.372 16.118 -3.189 1.00 71.20 H new ATOM 0 HG LEU A 14 -10.449 16.732 -4.493 1.00 23.52 H new ATOM 0 HD11 LEU A 14 -11.402 14.999 -5.961 1.00 1.30 H new ATOM 0 HD12 LEU A 14 -9.873 15.641 -6.606 1.00 1.30 H new ATOM 0 HD13 LEU A 14 -9.904 14.051 -5.808 1.00 1.30 H new ATOM 0 HD21 LEU A 14 -11.790 14.903 -3.527 1.00 23.33 H new ATOM 0 HD22 LEU A 14 -10.306 13.951 -3.280 1.00 23.33 H new ATOM 0 HD23 LEU A 14 -10.544 15.476 -2.394 1.00 23.33 H new ATOM 177 N ALA A 15 -8.185 18.930 -4.109 1.00 31.34 N ATOM 178 CA ALA A 15 -8.768 20.261 -4.001 1.00 10.24 C ATOM 179 C ALA A 15 -8.411 21.117 -5.211 1.00 63.23 C ATOM 180 O ALA A 15 -9.110 22.077 -5.533 1.00 13.21 O ATOM 181 CB ALA A 15 -8.305 20.938 -2.719 1.00 32.33 C ATOM 0 H ALA A 15 -7.575 18.673 -3.333 1.00 31.34 H new ATOM 0 HA ALA A 15 -9.852 20.154 -3.972 1.00 10.24 H new ATOM 0 HB1 ALA A 15 -8.748 21.931 -2.652 1.00 32.33 H new ATOM 0 HB2 ALA A 15 -8.616 20.343 -1.860 1.00 32.33 H new ATOM 0 HB3 ALA A 15 -7.219 21.025 -2.726 1.00 32.33 H new ATOM 187 N SER A 16 -7.317 20.762 -5.879 1.00 11.44 N ATOM 188 CA SER A 16 -6.864 21.501 -7.052 1.00 14.04 C ATOM 189 C SER A 16 -7.404 20.871 -8.332 1.00 32.01 C ATOM 190 O SER A 16 -7.427 21.504 -9.387 1.00 23.42 O ATOM 191 CB SER A 16 -5.336 21.543 -7.095 1.00 63.24 C ATOM 192 OG SER A 16 -4.798 21.887 -5.830 1.00 75.21 O ATOM 0 H SER A 16 -6.729 19.968 -5.628 1.00 11.44 H new ATOM 0 HA SER A 16 -7.246 22.519 -6.980 1.00 14.04 H new ATOM 0 HB2 SER A 16 -4.951 20.571 -7.405 1.00 63.24 H new ATOM 0 HB3 SER A 16 -5.010 22.268 -7.841 1.00 63.24 H new ATOM 0 HG SER A 16 -4.682 21.076 -5.292 1.00 75.21 H new ATOM 198 N GLY A 17 -7.839 19.618 -8.230 1.00 42.43 N ATOM 199 CA GLY A 17 -8.373 18.922 -9.386 1.00 45.34 C ATOM 200 C GLY A 17 -7.330 18.070 -10.083 1.00 1.34 C ATOM 201 O GLY A 17 -7.595 16.925 -10.445 1.00 52.12 O ATOM 0 H GLY A 17 -7.831 19.073 -7.368 1.00 42.43 H new ATOM 0 HA2 GLY A 17 -9.204 18.290 -9.074 1.00 45.34 H new ATOM 0 HA3 GLY A 17 -8.774 19.650 -10.091 1.00 45.34 H new ATOM 205 N GLY A 18 -6.139 18.631 -10.272 1.00 12.45 N ATOM 206 CA GLY A 18 -5.072 17.902 -10.930 1.00 65.22 C ATOM 207 C GLY A 18 -3.770 18.678 -10.958 1.00 51.41 C ATOM 208 O GLY A 18 -2.689 18.095 -10.883 1.00 23.14 O ATOM 0 H GLY A 18 -5.895 19.578 -9.981 1.00 12.45 H new ATOM 0 HA2 GLY A 18 -4.915 16.953 -10.417 1.00 65.22 H new ATOM 0 HA3 GLY A 18 -5.373 17.667 -11.951 1.00 65.22 H new ATOM 212 N VAL A 19 -3.873 19.999 -11.069 1.00 10.13 N ATOM 213 CA VAL A 19 -2.695 20.857 -11.107 1.00 41.13 C ATOM 214 C VAL A 19 -1.896 20.752 -9.813 1.00 63.23 C ATOM 215 O VAL A 19 -0.695 21.020 -9.789 1.00 72.42 O ATOM 216 CB VAL A 19 -3.081 22.330 -11.341 1.00 65.22 C ATOM 217 CG1 VAL A 19 -3.540 22.540 -12.776 1.00 1.31 C ATOM 218 CG2 VAL A 19 -4.159 22.760 -10.359 1.00 13.13 C ATOM 0 H VAL A 19 -4.760 20.498 -11.134 1.00 10.13 H new ATOM 0 HA VAL A 19 -2.080 20.513 -11.939 1.00 41.13 H new ATOM 0 HB VAL A 19 -2.200 22.950 -11.172 1.00 65.22 H new ATOM 0 HG11 VAL A 19 -3.809 23.586 -12.923 1.00 1.31 H new ATOM 0 HG12 VAL A 19 -2.733 22.273 -13.459 1.00 1.31 H new ATOM 0 HG13 VAL A 19 -4.408 21.911 -12.976 1.00 1.31 H new ATOM 0 HG21 VAL A 19 -4.420 23.803 -10.539 1.00 13.13 H new ATOM 0 HG22 VAL A 19 -5.043 22.137 -10.493 1.00 13.13 H new ATOM 0 HG23 VAL A 19 -3.788 22.649 -9.340 1.00 13.13 H new ATOM 228 N GLY A 20 -2.571 20.359 -8.737 1.00 62.13 N ATOM 229 CA GLY A 20 -1.908 20.224 -7.454 1.00 4.55 C ATOM 230 C GLY A 20 -1.357 18.830 -7.228 1.00 53.14 C ATOM 231 O GLY A 20 -0.517 18.619 -6.353 1.00 14.12 O ATOM 0 H GLY A 20 -3.565 20.132 -8.731 1.00 62.13 H new ATOM 0 HA2 GLY A 20 -1.095 20.947 -7.391 1.00 4.55 H new ATOM 0 HA3 GLY A 20 -2.612 20.466 -6.658 1.00 4.55 H new ATOM 235 N THR A 21 -1.832 17.873 -8.020 1.00 12.12 N ATOM 236 CA THR A 21 -1.385 16.491 -7.901 1.00 41.21 C ATOM 237 C THR A 21 0.137 16.404 -7.897 1.00 40.25 C ATOM 238 O THR A 21 0.729 15.775 -7.021 1.00 43.42 O ATOM 239 CB THR A 21 -1.935 15.622 -9.048 1.00 3.21 C ATOM 240 OG1 THR A 21 -3.365 15.593 -8.998 1.00 34.01 O ATOM 241 CG2 THR A 21 -1.390 14.204 -8.962 1.00 11.54 C ATOM 0 H THR A 21 -2.526 18.030 -8.751 1.00 12.12 H new ATOM 0 HA THR A 21 -1.770 16.115 -6.953 1.00 41.21 H new ATOM 0 HB THR A 21 -1.614 16.061 -9.993 1.00 3.21 H new ATOM 0 HG1 THR A 21 -3.660 15.604 -8.063 1.00 34.01 H new ATOM 0 HG21 THR A 21 -1.792 13.609 -9.782 1.00 11.54 H new ATOM 0 HG22 THR A 21 -0.302 14.227 -9.030 1.00 11.54 H new ATOM 0 HG23 THR A 21 -1.684 13.758 -8.012 1.00 11.54 H new ATOM 248 N GLU A 22 0.764 17.040 -8.882 1.00 51.14 N ATOM 249 CA GLU A 22 2.218 17.033 -8.991 1.00 50.44 C ATOM 250 C GLU A 22 2.859 17.663 -7.758 1.00 31.22 C ATOM 251 O GLU A 22 3.995 17.347 -7.405 1.00 64.42 O ATOM 252 CB GLU A 22 2.661 17.784 -10.249 1.00 12.21 C ATOM 253 CG GLU A 22 2.085 19.186 -10.355 1.00 55.05 C ATOM 254 CD GLU A 22 2.564 19.922 -11.592 1.00 24.34 C ATOM 255 OE1 GLU A 22 2.306 19.433 -12.711 1.00 55.42 O ATOM 256 OE2 GLU A 22 3.199 20.986 -11.438 1.00 50.55 O ATOM 0 H GLU A 22 0.288 17.566 -9.615 1.00 51.14 H new ATOM 0 HA GLU A 22 2.546 15.996 -9.061 1.00 50.44 H new ATOM 0 HB2 GLU A 22 3.749 17.845 -10.261 1.00 12.21 H new ATOM 0 HB3 GLU A 22 2.364 17.211 -11.127 1.00 12.21 H new ATOM 0 HG2 GLU A 22 0.997 19.127 -10.370 1.00 55.05 H new ATOM 0 HG3 GLU A 22 2.361 19.756 -9.468 1.00 55.05 H new ATOM 263 N PHE A 23 2.122 18.556 -7.106 1.00 32.01 N ATOM 264 CA PHE A 23 2.618 19.232 -5.913 1.00 33.24 C ATOM 265 C PHE A 23 2.518 18.322 -4.691 1.00 54.44 C ATOM 266 O PHE A 23 3.527 17.973 -4.080 1.00 71.33 O ATOM 267 CB PHE A 23 1.832 20.522 -5.668 1.00 22.23 C ATOM 268 CG PHE A 23 2.655 21.616 -5.050 1.00 14.31 C ATOM 269 CD1 PHE A 23 3.147 21.488 -3.761 1.00 64.44 C ATOM 270 CD2 PHE A 23 2.935 22.774 -5.758 1.00 15.13 C ATOM 271 CE1 PHE A 23 3.905 22.493 -3.190 1.00 71.21 C ATOM 272 CE2 PHE A 23 3.692 23.782 -5.192 1.00 13.31 C ATOM 273 CZ PHE A 23 4.176 23.642 -3.906 1.00 45.11 C ATOM 0 H PHE A 23 1.179 18.828 -7.384 1.00 32.01 H new ATOM 0 HA PHE A 23 3.667 19.479 -6.075 1.00 33.24 H new ATOM 0 HB2 PHE A 23 1.425 20.875 -6.615 1.00 22.23 H new ATOM 0 HB3 PHE A 23 0.985 20.304 -5.018 1.00 22.23 H new ATOM 0 HD1 PHE A 23 2.936 20.592 -3.196 1.00 64.44 H new ATOM 0 HD2 PHE A 23 2.557 22.890 -6.763 1.00 15.13 H new ATOM 0 HE1 PHE A 23 4.285 22.380 -2.185 1.00 71.21 H new ATOM 0 HE2 PHE A 23 3.905 24.679 -5.755 1.00 13.31 H new ATOM 0 HZ PHE A 23 4.766 24.430 -3.461 1.00 45.11 H new ATOM 283 N ALA A 24 1.293 17.944 -4.342 1.00 34.21 N ATOM 284 CA ALA A 24 1.060 17.074 -3.195 1.00 54.53 C ATOM 285 C ALA A 24 1.695 15.704 -3.407 1.00 50.51 C ATOM 286 O ALA A 24 2.561 15.286 -2.639 1.00 52.02 O ATOM 287 CB ALA A 24 -0.433 16.932 -2.936 1.00 22.22 C ATOM 0 H ALA A 24 0.447 18.226 -4.837 1.00 34.21 H new ATOM 0 HA ALA A 24 1.528 17.530 -2.323 1.00 54.53 H new ATOM 0 HB1 ALA A 24 -0.593 16.280 -2.077 1.00 22.22 H new ATOM 0 HB2 ALA A 24 -0.862 17.913 -2.732 1.00 22.22 H new ATOM 0 HB3 ALA A 24 -0.915 16.501 -3.813 1.00 22.22 H new ATOM 293 N ALA A 25 1.259 15.010 -4.453 1.00 14.30 N ATOM 294 CA ALA A 25 1.786 13.688 -4.766 1.00 30.10 C ATOM 295 C ALA A 25 3.174 13.784 -5.389 1.00 43.14 C ATOM 296 O ALA A 25 3.361 13.469 -6.564 1.00 55.24 O ATOM 297 CB ALA A 25 0.837 12.948 -5.697 1.00 41.24 C ATOM 0 H ALA A 25 0.542 15.342 -5.098 1.00 14.30 H new ATOM 0 HA ALA A 25 1.873 13.129 -3.834 1.00 30.10 H new ATOM 0 HB1 ALA A 25 1.243 11.962 -5.922 1.00 41.24 H new ATOM 0 HB2 ALA A 25 -0.134 12.838 -5.215 1.00 41.24 H new ATOM 0 HB3 ALA A 25 0.721 13.513 -6.622 1.00 41.24 H new ATOM 302 N ALA A 26 4.146 14.222 -4.595 1.00 33.30 N ATOM 303 CA ALA A 26 5.517 14.358 -5.069 1.00 62.01 C ATOM 304 C ALA A 26 6.094 13.006 -5.476 1.00 3.40 C ATOM 305 O ALA A 26 6.441 12.793 -6.638 1.00 2.14 O ATOM 306 CB ALA A 26 6.384 15.003 -3.998 1.00 42.31 C ATOM 0 H ALA A 26 4.009 14.489 -3.620 1.00 33.30 H new ATOM 0 HA ALA A 26 5.509 15.000 -5.950 1.00 62.01 H new ATOM 0 HB1 ALA A 26 7.406 15.098 -4.366 1.00 42.31 H new ATOM 0 HB2 ALA A 26 5.991 15.991 -3.758 1.00 42.31 H new ATOM 0 HB3 ALA A 26 6.377 14.382 -3.102 1.00 42.31 H new ATOM 312 N SER A 27 6.195 12.097 -4.512 1.00 72.41 N ATOM 313 CA SER A 27 6.734 10.767 -4.770 1.00 24.44 C ATOM 314 C SER A 27 6.781 9.942 -3.487 1.00 23.30 C ATOM 315 O SER A 27 7.768 9.973 -2.751 1.00 62.34 O ATOM 316 CB SER A 27 8.136 10.870 -5.374 1.00 72.05 C ATOM 317 OG SER A 27 8.160 10.359 -6.696 1.00 52.21 O ATOM 0 H SER A 27 5.911 12.257 -3.546 1.00 72.41 H new ATOM 0 HA SER A 27 6.076 10.267 -5.480 1.00 24.44 H new ATOM 0 HB2 SER A 27 8.459 11.911 -5.377 1.00 72.05 H new ATOM 0 HB3 SER A 27 8.844 10.319 -4.755 1.00 72.05 H new ATOM 0 HG SER A 27 7.607 10.924 -7.275 1.00 52.21 H new ATOM 343 N PHE A 29 7.286 7.049 -3.207 1.00 44.11 N ATOM 344 CA PHE A 29 8.350 6.060 -3.343 1.00 12.53 C ATOM 345 C PHE A 29 9.699 6.657 -2.954 1.00 24.32 C ATOM 346 O PHE A 29 10.439 6.080 -2.154 1.00 54.55 O ATOM 347 CB PHE A 29 8.406 5.535 -4.779 1.00 24.14 C ATOM 348 CG PHE A 29 7.460 4.398 -5.038 1.00 64.44 C ATOM 349 CD1 PHE A 29 6.090 4.593 -4.983 1.00 73.15 C ATOM 350 CD2 PHE A 29 7.942 3.133 -5.338 1.00 53.41 C ATOM 351 CE1 PHE A 29 5.217 3.548 -5.221 1.00 62.24 C ATOM 352 CE2 PHE A 29 7.074 2.084 -5.577 1.00 51.43 C ATOM 353 CZ PHE A 29 5.710 2.292 -5.520 1.00 12.42 C ATOM 0 HA PHE A 29 8.131 5.231 -2.669 1.00 12.53 H new ATOM 0 HB2 PHE A 29 8.178 6.351 -5.465 1.00 24.14 H new ATOM 0 HB3 PHE A 29 9.423 5.209 -4.999 1.00 24.14 H new ATOM 0 HD1 PHE A 29 5.699 5.573 -4.751 1.00 73.15 H new ATOM 0 HD2 PHE A 29 9.008 2.965 -5.385 1.00 53.41 H new ATOM 0 HE1 PHE A 29 4.151 3.713 -5.173 1.00 62.24 H new ATOM 0 HE2 PHE A 29 7.462 1.103 -5.808 1.00 51.43 H new ATOM 0 HZ PHE A 29 5.030 1.475 -5.709 1.00 12.42 H new ATOM 363 N LEU A 30 10.015 7.814 -3.525 1.00 33.11 N ATOM 364 CA LEU A 30 11.276 8.490 -3.239 1.00 73.44 C ATOM 365 C LEU A 30 11.167 9.332 -1.973 1.00 2.43 C ATOM 366 O LEU A 30 12.171 9.636 -1.329 1.00 45.21 O ATOM 367 CB LEU A 30 11.683 9.373 -4.420 1.00 75.11 C ATOM 368 CG LEU A 30 12.542 8.704 -5.494 1.00 1.44 C ATOM 369 CD1 LEU A 30 13.919 8.370 -4.943 1.00 24.54 C ATOM 370 CD2 LEU A 30 11.858 7.452 -6.021 1.00 73.32 C ATOM 0 H LEU A 30 9.415 8.304 -4.189 1.00 33.11 H new ATOM 0 HA LEU A 30 12.041 7.729 -3.082 1.00 73.44 H new ATOM 0 HB2 LEU A 30 10.777 9.753 -4.892 1.00 75.11 H new ATOM 0 HB3 LEU A 30 12.227 10.235 -4.033 1.00 75.11 H new ATOM 0 HG LEU A 30 12.664 9.402 -6.322 1.00 1.44 H new ATOM 0 HD11 LEU A 30 14.517 7.895 -5.721 1.00 24.54 H new ATOM 0 HD12 LEU A 30 14.412 9.285 -4.615 1.00 24.54 H new ATOM 0 HD13 LEU A 30 13.817 7.690 -4.097 1.00 24.54 H new ATOM 0 HD21 LEU A 30 12.484 6.989 -6.784 1.00 73.32 H new ATOM 0 HD22 LEU A 30 11.705 6.749 -5.202 1.00 73.32 H new ATOM 0 HD23 LEU A 30 10.894 7.719 -6.455 1.00 73.32 H new