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+ -119: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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.314 K(o=-0.31,f=-2.2!) USER MOD Single : A 15 ASN : amide:sc= -0.459 X(o=-0.46,f=-0.04) USER MOD Single : A 18 GLN : amide:sc= 0.682 K(o=0.68,f=-6.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0668 USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0224) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.117 -1.695 1.002 1.00 24.33 N ATOM 2 CA ALA A 1 1.610 -1.305 -0.313 1.00 72.41 C ATOM 3 C ALA A 1 1.006 -2.180 -1.407 1.00 23.13 C ATOM 4 O ALA A 1 0.357 -3.186 -1.122 1.00 70.01 O ATOM 5 CB ALA A 1 3.129 -1.382 -0.352 1.00 11.41 C ATOM 0 H1 ALA A 1 0.611 -0.896 1.434 1.00 24.33 H new ATOM 0 H2 ALA A 1 0.469 -2.503 0.904 1.00 24.33 H new ATOM 0 H3 ALA A 1 1.918 -1.965 1.607 1.00 24.33 H new ATOM 0 HA ALA A 1 1.305 -0.275 -0.497 1.00 72.41 H new ATOM 0 HB1 ALA A 1 3.483 -1.088 -1.340 1.00 11.41 H new ATOM 0 HB2 ALA A 1 3.547 -0.710 0.398 1.00 11.41 H new ATOM 0 HB3 ALA A 1 3.447 -2.403 -0.142 1.00 11.41 H new ATOM 11 N MET A 2 1.224 -1.790 -2.658 1.00 44.51 N ATOM 12 CA MET A 2 0.702 -2.539 -3.794 1.00 73.44 C ATOM 13 C MET A 2 1.836 -3.147 -4.613 1.00 24.42 C ATOM 14 O MET A 2 2.635 -2.429 -5.214 1.00 64.40 O ATOM 15 CB MET A 2 -0.153 -1.633 -4.681 1.00 54.55 C ATOM 16 CG MET A 2 0.482 -0.279 -4.958 1.00 74.42 C ATOM 17 SD MET A 2 -0.470 0.708 -6.129 1.00 63.34 S ATOM 18 CE MET A 2 0.732 1.961 -6.570 1.00 74.02 C ATOM 0 H MET A 2 1.759 -0.959 -2.911 1.00 44.51 H new ATOM 0 HA MET A 2 0.082 -3.348 -3.408 1.00 73.44 H new ATOM 0 HB2 MET A 2 -0.340 -2.138 -5.629 1.00 54.55 H new ATOM 0 HB3 MET A 2 -1.121 -1.480 -4.204 1.00 54.55 H new ATOM 0 HG2 MET A 2 0.580 0.270 -4.022 1.00 74.42 H new ATOM 0 HG3 MET A 2 1.489 -0.427 -5.348 1.00 74.42 H new ATOM 0 HE1 MET A 2 0.291 2.650 -7.290 1.00 74.02 H new ATOM 0 HE2 MET A 2 1.029 2.511 -5.677 1.00 74.02 H new ATOM 0 HE3 MET A 2 1.608 1.486 -7.011 1.00 74.02 H new ATOM 28 N VAL A 3 1.901 -4.475 -4.631 1.00 64.02 N ATOM 29 CA VAL A 3 2.938 -5.179 -5.376 1.00 71.45 C ATOM 30 C VAL A 3 2.475 -5.499 -6.793 1.00 51.04 C ATOM 31 O VAL A 3 1.286 -5.708 -7.037 1.00 5.21 O ATOM 32 CB VAL A 3 3.344 -6.488 -4.673 1.00 74.22 C ATOM 33 CG1 VAL A 3 3.808 -6.209 -3.252 1.00 32.22 C ATOM 34 CG2 VAL A 3 2.188 -7.477 -4.681 1.00 32.20 C ATOM 0 H VAL A 3 1.248 -5.084 -4.138 1.00 64.02 H new ATOM 0 HA VAL A 3 3.802 -4.516 -5.420 1.00 71.45 H new ATOM 0 HB VAL A 3 4.176 -6.932 -5.220 1.00 74.22 H new ATOM 0 HG11 VAL A 3 4.091 -7.145 -2.771 1.00 32.22 H new ATOM 0 HG12 VAL A 3 4.667 -5.539 -3.275 1.00 32.22 H new ATOM 0 HG13 VAL A 3 2.999 -5.742 -2.690 1.00 32.22 H new ATOM 0 HG21 VAL A 3 2.492 -8.396 -4.180 1.00 32.20 H new ATOM 0 HG22 VAL A 3 1.335 -7.044 -4.158 1.00 32.20 H new ATOM 0 HG23 VAL A 3 1.907 -7.700 -5.710 1.00 32.20 H new ATOM 44 N SER A 4 3.422 -5.536 -7.725 1.00 51.04 N ATOM 45 CA SER A 4 3.111 -5.827 -9.120 1.00 20.10 C ATOM 46 C SER A 4 3.959 -6.986 -9.635 1.00 72.30 C ATOM 47 O SER A 4 4.615 -6.876 -10.670 1.00 25.42 O ATOM 48 CB SER A 4 3.342 -4.587 -9.986 1.00 24.13 C ATOM 49 OG SER A 4 4.445 -3.833 -9.513 1.00 23.53 O ATOM 0 H SER A 4 4.411 -5.368 -7.540 1.00 51.04 H new ATOM 0 HA SER A 4 2.061 -6.113 -9.180 1.00 20.10 H new ATOM 0 HB2 SER A 4 3.519 -4.888 -11.018 1.00 24.13 H new ATOM 0 HB3 SER A 4 2.446 -3.966 -9.985 1.00 24.13 H new ATOM 0 HG SER A 4 4.573 -3.047 -10.084 1.00 23.53 H new ATOM 55 N GLU A 5 3.938 -8.097 -8.904 1.00 45.42 N ATOM 56 CA GLU A 5 4.706 -9.276 -9.286 1.00 71.15 C ATOM 57 C GLU A 5 4.145 -9.900 -10.561 1.00 21.51 C ATOM 58 O GLU A 5 4.890 -10.429 -11.386 1.00 61.33 O ATOM 59 CB GLU A 5 4.698 -10.306 -8.155 1.00 1.23 C ATOM 60 CG GLU A 5 3.307 -10.793 -7.785 1.00 22.30 C ATOM 61 CD GLU A 5 3.308 -11.682 -6.557 1.00 21.53 C ATOM 62 OE1 GLU A 5 4.340 -12.338 -6.301 1.00 33.43 O ATOM 63 OE2 GLU A 5 2.278 -11.723 -5.852 1.00 41.11 O ATOM 0 H GLU A 5 3.398 -8.205 -8.045 1.00 45.42 H new ATOM 0 HA GLU A 5 5.733 -8.964 -9.476 1.00 71.15 H new ATOM 0 HB2 GLU A 5 5.307 -11.161 -8.449 1.00 1.23 H new ATOM 0 HB3 GLU A 5 5.167 -9.869 -7.274 1.00 1.23 H new ATOM 0 HG2 GLU A 5 2.661 -9.934 -7.606 1.00 22.30 H new ATOM 0 HG3 GLU A 5 2.883 -11.342 -8.626 1.00 22.30 H new ATOM 70 N PHE A 6 2.827 -9.836 -10.714 1.00 13.31 N ATOM 71 CA PHE A 6 2.165 -10.396 -11.886 1.00 54.34 C ATOM 72 C PHE A 6 2.176 -9.402 -13.044 1.00 11.40 C ATOM 73 O PHE A 6 2.225 -9.791 -14.212 1.00 21.15 O ATOM 74 CB PHE A 6 0.724 -10.785 -11.548 1.00 22.13 C ATOM 75 CG PHE A 6 -0.163 -9.608 -11.259 1.00 2.04 C ATOM 76 CD1 PHE A 6 -0.349 -9.167 -9.958 1.00 51.14 C ATOM 77 CD2 PHE A 6 -0.811 -8.943 -12.287 1.00 43.11 C ATOM 78 CE1 PHE A 6 -1.164 -8.084 -9.689 1.00 14.31 C ATOM 79 CE2 PHE A 6 -1.627 -7.859 -12.024 1.00 3.03 C ATOM 80 CZ PHE A 6 -1.805 -7.430 -10.723 1.00 2.40 C ATOM 0 H PHE A 6 2.196 -9.402 -10.041 1.00 13.31 H new ATOM 0 HA PHE A 6 2.713 -11.288 -12.190 1.00 54.34 H new ATOM 0 HB2 PHE A 6 0.304 -11.350 -12.380 1.00 22.13 H new ATOM 0 HB3 PHE A 6 0.729 -11.447 -10.682 1.00 22.13 H new ATOM 0 HD1 PHE A 6 0.149 -9.676 -9.146 1.00 51.14 H new ATOM 0 HD2 PHE A 6 -0.677 -9.275 -13.306 1.00 43.11 H new ATOM 0 HE1 PHE A 6 -1.300 -7.749 -8.671 1.00 14.31 H new ATOM 0 HE2 PHE A 6 -2.125 -7.348 -12.835 1.00 3.03 H new ATOM 0 HZ PHE A 6 -2.444 -6.585 -10.515 1.00 2.40 H new ATOM 90 N LEU A 7 2.129 -8.116 -12.712 1.00 63.12 N ATOM 91 CA LEU A 7 2.134 -7.064 -13.723 1.00 74.42 C ATOM 92 C LEU A 7 3.547 -6.806 -14.234 1.00 63.24 C ATOM 93 O LEU A 7 3.738 -6.341 -15.358 1.00 73.35 O ATOM 94 CB LEU A 7 1.543 -5.775 -13.149 1.00 23.41 C ATOM 95 CG LEU A 7 1.193 -4.687 -14.164 1.00 42.12 C ATOM 96 CD1 LEU A 7 2.442 -3.926 -14.583 1.00 14.12 C ATOM 97 CD2 LEU A 7 0.503 -5.292 -15.378 1.00 10.10 C ATOM 0 H LEU A 7 2.087 -7.777 -11.751 1.00 63.12 H new ATOM 0 HA LEU A 7 1.520 -7.396 -14.560 1.00 74.42 H new ATOM 0 HB2 LEU A 7 0.641 -6.029 -12.593 1.00 23.41 H new ATOM 0 HB3 LEU A 7 2.253 -5.361 -12.433 1.00 23.41 H new ATOM 0 HG LEU A 7 0.505 -3.985 -13.692 1.00 42.12 H new ATOM 0 HD11 LEU A 7 2.173 -3.156 -15.306 1.00 14.12 H new ATOM 0 HD12 LEU A 7 2.895 -3.460 -13.708 1.00 14.12 H new ATOM 0 HD13 LEU A 7 3.154 -4.616 -15.036 1.00 14.12 H new ATOM 0 HD21 LEU A 7 0.261 -4.503 -16.090 1.00 10.10 H new ATOM 0 HD22 LEU A 7 1.167 -6.016 -15.850 1.00 10.10 H new ATOM 0 HD23 LEU A 7 -0.414 -5.791 -15.064 1.00 10.10 H new ATOM 109 N LYS A 8 4.537 -7.113 -13.402 1.00 51.15 N ATOM 110 CA LYS A 8 5.934 -6.918 -13.770 1.00 43.11 C ATOM 111 C LYS A 8 6.373 -7.947 -14.807 1.00 53.14 C ATOM 112 O LYS A 8 7.504 -7.911 -15.290 1.00 23.15 O ATOM 113 CB LYS A 8 6.827 -7.015 -12.531 1.00 43.21 C ATOM 114 CG LYS A 8 7.003 -5.693 -11.803 1.00 71.31 C ATOM 115 CD LYS A 8 7.689 -5.883 -10.461 1.00 33.14 C ATOM 116 CE LYS A 8 8.186 -4.561 -9.897 1.00 10.12 C ATOM 117 NZ LYS A 8 9.528 -4.199 -10.432 1.00 73.21 N ATOM 0 H LYS A 8 4.397 -7.498 -12.468 1.00 51.15 H new ATOM 0 HA LYS A 8 6.033 -5.924 -14.206 1.00 43.11 H new ATOM 0 HB2 LYS A 8 6.401 -7.745 -11.843 1.00 43.21 H new ATOM 0 HB3 LYS A 8 7.806 -7.390 -12.828 1.00 43.21 H new ATOM 0 HG2 LYS A 8 7.590 -5.012 -12.420 1.00 71.31 H new ATOM 0 HG3 LYS A 8 6.029 -5.227 -11.652 1.00 71.31 H new ATOM 0 HD2 LYS A 8 6.994 -6.342 -9.758 1.00 33.14 H new ATOM 0 HD3 LYS A 8 8.528 -6.570 -10.574 1.00 33.14 H new ATOM 0 HE2 LYS A 8 7.474 -3.772 -10.139 1.00 10.12 H new ATOM 0 HE3 LYS A 8 8.234 -4.625 -8.810 1.00 10.12 H new ATOM 0 HZ1 LYS A 8 9.831 -3.292 -10.024 1.00 73.21 H new ATOM 0 HZ2 LYS A 8 10.214 -4.939 -10.179 1.00 73.21 H new ATOM 0 HZ3 LYS A 8 9.477 -4.113 -11.467 1.00 73.21 H new ATOM 131 N GLN A 9 5.469 -8.861 -15.146 1.00 41.33 N ATOM 132 CA GLN A 9 5.764 -9.899 -16.127 1.00 53.42 C ATOM 133 C GLN A 9 4.621 -10.043 -17.127 1.00 30.12 C ATOM 134 O GLN A 9 4.840 -10.376 -18.291 1.00 43.31 O ATOM 135 CB GLN A 9 6.017 -11.235 -15.427 1.00 14.21 C ATOM 136 CG GLN A 9 4.746 -11.927 -14.960 1.00 62.14 C ATOM 137 CD GLN A 9 4.964 -12.775 -13.723 1.00 24.30 C ATOM 138 OE1 GLN A 9 5.792 -12.450 -12.872 1.00 24.25 O ATOM 139 NE2 GLN A 9 4.221 -13.870 -13.617 1.00 33.22 N ATOM 0 H GLN A 9 4.527 -8.904 -14.756 1.00 41.33 H new ATOM 0 HA GLN A 9 6.663 -9.606 -16.670 1.00 53.42 H new ATOM 0 HB2 GLN A 9 6.552 -11.897 -16.108 1.00 14.21 H new ATOM 0 HB3 GLN A 9 6.667 -11.068 -14.568 1.00 14.21 H new ATOM 0 HG2 GLN A 9 3.984 -11.176 -14.751 1.00 62.14 H new ATOM 0 HG3 GLN A 9 4.363 -12.556 -15.764 1.00 62.14 H new ATOM 0 HE21 GLN A 9 3.547 -14.101 -14.346 1.00 33.22 H new ATOM 0 HE22 GLN A 9 4.325 -14.480 -12.806 1.00 33.22 H new ATOM 148 N ALA A 10 3.401 -9.791 -16.664 1.00 30.22 N ATOM 149 CA ALA A 10 2.224 -9.892 -17.518 1.00 10.33 C ATOM 150 C ALA A 10 2.467 -9.226 -18.868 1.00 12.11 C ATOM 151 O ALA A 10 1.986 -9.698 -19.898 1.00 41.53 O ATOM 152 CB ALA A 10 1.018 -9.270 -16.830 1.00 10.45 C ATOM 0 H ALA A 10 3.202 -9.515 -15.702 1.00 30.22 H new ATOM 0 HA ALA A 10 2.023 -10.949 -17.694 1.00 10.33 H new ATOM 0 HB1 ALA A 10 0.146 -9.352 -17.479 1.00 10.45 H new ATOM 0 HB2 ALA A 10 0.824 -9.793 -15.893 1.00 10.45 H new ATOM 0 HB3 ALA A 10 1.219 -8.219 -16.624 1.00 10.45 H new ATOM 158 N TRP A 11 3.214 -8.128 -18.855 1.00 22.23 N ATOM 159 CA TRP A 11 3.520 -7.397 -20.079 1.00 71.23 C ATOM 160 C TRP A 11 4.888 -7.794 -20.623 1.00 74.44 C ATOM 161 O TRP A 11 5.141 -7.696 -21.824 1.00 62.12 O ATOM 162 CB TRP A 11 3.478 -5.890 -19.822 1.00 33.10 C ATOM 163 CG TRP A 11 2.117 -5.390 -19.443 1.00 35.11 C ATOM 164 CD1 TRP A 11 1.798 -4.620 -18.361 1.00 43.41 C ATOM 165 CD2 TRP A 11 0.891 -5.628 -20.143 1.00 54.33 C ATOM 166 NE1 TRP A 11 0.448 -4.364 -18.347 1.00 3.02 N ATOM 167 CE2 TRP A 11 -0.131 -4.971 -19.430 1.00 1.52 C ATOM 168 CE3 TRP A 11 0.557 -6.330 -21.304 1.00 54.34 C ATOM 169 CZ2 TRP A 11 -1.461 -4.997 -19.841 1.00 20.25 C ATOM 170 CZ3 TRP A 11 -0.764 -6.356 -21.711 1.00 10.45 C ATOM 171 CH2 TRP A 11 -1.760 -5.692 -20.981 1.00 24.31 C ATOM 0 H TRP A 11 3.619 -7.724 -18.010 1.00 22.23 H new ATOM 0 HA TRP A 11 2.766 -7.653 -20.823 1.00 71.23 H new ATOM 0 HB2 TRP A 11 4.182 -5.645 -19.027 1.00 33.10 H new ATOM 0 HB3 TRP A 11 3.813 -5.366 -20.717 1.00 33.10 H new ATOM 0 HD1 TRP A 11 2.503 -4.264 -17.624 1.00 43.41 H new ATOM 0 HE1 TRP A 11 -0.043 -3.812 -17.644 1.00 3.02 H new ATOM 0 HE3 TRP A 11 1.318 -6.843 -21.874 1.00 54.34 H new ATOM 0 HZ2 TRP A 11 -2.230 -4.487 -19.280 1.00 20.25 H new ATOM 0 HZ3 TRP A 11 -1.033 -6.897 -22.606 1.00 10.45 H new ATOM 0 HH2 TRP A 11 -2.783 -5.730 -21.325 1.00 24.31 H new ATOM 182 N PHE A 12 5.766 -8.244 -19.733 1.00 42.53 N ATOM 183 CA PHE A 12 7.109 -8.655 -20.125 1.00 62.11 C ATOM 184 C PHE A 12 7.293 -10.158 -19.939 1.00 63.43 C ATOM 185 O PHE A 12 7.349 -10.653 -18.813 1.00 72.00 O ATOM 186 CB PHE A 12 8.157 -7.897 -19.307 1.00 52.34 C ATOM 187 CG PHE A 12 7.683 -6.557 -18.820 1.00 73.34 C ATOM 188 CD1 PHE A 12 6.837 -6.462 -17.727 1.00 24.52 C ATOM 189 CD2 PHE A 12 8.082 -5.393 -19.457 1.00 31.02 C ATOM 190 CE1 PHE A 12 6.399 -5.231 -17.276 1.00 25.42 C ATOM 191 CE2 PHE A 12 7.648 -4.159 -19.010 1.00 73.32 C ATOM 192 CZ PHE A 12 6.804 -4.078 -17.919 1.00 65.42 C ATOM 0 H PHE A 12 5.572 -8.333 -18.736 1.00 42.53 H new ATOM 0 HA PHE A 12 7.241 -8.418 -21.181 1.00 62.11 H new ATOM 0 HB2 PHE A 12 8.446 -8.505 -18.450 1.00 52.34 H new ATOM 0 HB3 PHE A 12 9.051 -7.758 -19.916 1.00 52.34 H new ATOM 0 HD1 PHE A 12 6.516 -7.361 -17.221 1.00 24.52 H new ATOM 0 HD2 PHE A 12 8.739 -5.450 -20.312 1.00 31.02 H new ATOM 0 HE1 PHE A 12 5.741 -5.171 -16.422 1.00 25.42 H new ATOM 0 HE2 PHE A 12 7.968 -3.259 -19.513 1.00 73.32 H new ATOM 0 HZ PHE A 12 6.462 -3.115 -17.570 1.00 65.42 H new ATOM 202 N ILE A 13 7.387 -10.879 -21.052 1.00 15.21 N ATOM 203 CA ILE A 13 7.565 -12.325 -21.012 1.00 53.13 C ATOM 204 C ILE A 13 8.671 -12.769 -21.963 1.00 42.31 C ATOM 205 O ILE A 13 8.575 -12.576 -23.175 1.00 24.43 O ATOM 206 CB ILE A 13 6.263 -13.063 -21.377 1.00 40.34 C ATOM 207 CG1 ILE A 13 5.245 -12.085 -21.968 1.00 0.35 C ATOM 208 CG2 ILE A 13 5.688 -13.760 -20.153 1.00 41.33 C ATOM 209 CD1 ILE A 13 3.950 -12.742 -22.390 1.00 30.30 C ATOM 0 H ILE A 13 7.343 -10.485 -21.992 1.00 15.21 H new ATOM 0 HA ILE A 13 7.844 -12.580 -19.990 1.00 53.13 H new ATOM 0 HB ILE A 13 6.490 -13.820 -22.128 1.00 40.34 H new ATOM 0 HG12 ILE A 13 5.027 -11.311 -21.232 1.00 0.35 H new ATOM 0 HG13 ILE A 13 5.689 -11.588 -22.831 1.00 0.35 H new ATOM 0 HG21 ILE A 13 4.768 -14.277 -20.427 1.00 41.33 H new ATOM 0 HG22 ILE A 13 6.410 -14.482 -19.773 1.00 41.33 H new ATOM 0 HG23 ILE A 13 5.473 -13.021 -19.381 1.00 41.33 H new ATOM 0 HD11 ILE A 13 3.277 -11.989 -22.799 1.00 30.30 H new ATOM 0 HD12 ILE A 13 4.155 -13.496 -23.149 1.00 30.30 H new ATOM 0 HD13 ILE A 13 3.483 -13.215 -21.526 1.00 30.30 H new ATOM 221 N GLU A 14 9.720 -13.365 -21.405 1.00 0.13 N ATOM 222 CA GLU A 14 10.844 -13.837 -22.204 1.00 65.10 C ATOM 223 C GLU A 14 10.646 -15.293 -22.615 1.00 24.41 C ATOM 224 O GLU A 14 10.195 -16.117 -21.821 1.00 30.33 O ATOM 225 CB GLU A 14 12.152 -13.689 -21.423 1.00 31.52 C ATOM 226 CG GLU A 14 12.392 -12.284 -20.898 1.00 12.02 C ATOM 227 CD GLU A 14 13.814 -12.076 -20.415 1.00 63.34 C ATOM 228 OE1 GLU A 14 14.178 -12.662 -19.374 1.00 2.21 O ATOM 229 OE2 GLU A 14 14.563 -11.329 -21.078 1.00 40.34 O ATOM 0 H GLU A 14 9.815 -13.532 -20.403 1.00 0.13 H new ATOM 0 HA GLU A 14 10.897 -13.227 -23.106 1.00 65.10 H new ATOM 0 HB2 GLU A 14 12.145 -14.385 -20.584 1.00 31.52 H new ATOM 0 HB3 GLU A 14 12.984 -13.974 -22.067 1.00 31.52 H new ATOM 0 HG2 GLU A 14 12.171 -11.563 -21.685 1.00 12.02 H new ATOM 0 HG3 GLU A 14 11.701 -12.083 -20.079 1.00 12.02 H new ATOM 236 N ASN A 15 10.987 -15.602 -23.862 1.00 3.21 N ATOM 237 CA ASN A 15 10.846 -16.958 -24.380 1.00 1.13 C ATOM 238 C ASN A 15 11.727 -17.931 -23.603 1.00 22.34 C ATOM 239 O ASN A 15 11.325 -19.060 -23.324 1.00 32.14 O ATOM 240 CB ASN A 15 11.209 -16.999 -25.866 1.00 34.14 C ATOM 241 CG ASN A 15 10.532 -18.144 -26.594 1.00 61.22 C ATOM 242 OD1 ASN A 15 11.184 -18.923 -27.290 1.00 32.20 O ATOM 243 ND2 ASN A 15 9.218 -18.251 -26.437 1.00 52.13 N ATOM 0 H ASN A 15 11.363 -14.932 -24.533 1.00 3.21 H new ATOM 0 HA ASN A 15 9.806 -17.261 -24.258 1.00 1.13 H new ATOM 0 HB2 ASN A 15 10.925 -16.056 -26.333 1.00 34.14 H new ATOM 0 HB3 ASN A 15 12.290 -17.093 -25.971 1.00 34.14 H new ATOM 0 HD21 ASN A 15 8.708 -19.002 -26.903 1.00 52.13 H new ATOM 0 HD22 ASN A 15 8.718 -17.583 -25.851 1.00 52.13 H new ATOM 250 N GLU A 16 12.931 -17.485 -23.256 1.00 55.23 N ATOM 251 CA GLU A 16 13.868 -18.317 -22.512 1.00 2.04 C ATOM 252 C GLU A 16 13.237 -18.823 -21.218 1.00 23.24 C ATOM 253 O GLU A 16 13.477 -19.956 -20.801 1.00 12.25 O ATOM 254 CB GLU A 16 15.143 -17.531 -22.197 1.00 61.50 C ATOM 255 CG GLU A 16 16.364 -18.411 -21.988 1.00 20.32 C ATOM 256 CD GLU A 16 17.085 -18.726 -23.284 1.00 21.40 C ATOM 257 OE1 GLU A 16 17.608 -19.853 -23.412 1.00 62.23 O ATOM 258 OE2 GLU A 16 17.127 -17.847 -24.169 1.00 53.04 O ATOM 0 H GLU A 16 13.279 -16.553 -23.479 1.00 55.23 H new ATOM 0 HA GLU A 16 14.123 -19.176 -23.132 1.00 2.04 H new ATOM 0 HB2 GLU A 16 15.342 -16.836 -23.012 1.00 61.50 H new ATOM 0 HB3 GLU A 16 14.979 -16.933 -21.301 1.00 61.50 H new ATOM 0 HG2 GLU A 16 17.053 -17.914 -21.305 1.00 20.32 H new ATOM 0 HG3 GLU A 16 16.059 -19.342 -21.511 1.00 20.32 H new ATOM 265 N GLU A 17 12.431 -17.974 -20.588 1.00 32.53 N ATOM 266 CA GLU A 17 11.767 -18.335 -19.341 1.00 31.44 C ATOM 267 C GLU A 17 10.276 -18.570 -19.566 1.00 50.21 C ATOM 268 O GLU A 17 9.451 -18.252 -18.710 1.00 4.23 O ATOM 269 CB GLU A 17 11.969 -17.239 -18.293 1.00 42.52 C ATOM 270 CG GLU A 17 13.329 -17.287 -17.616 1.00 54.11 C ATOM 271 CD GLU A 17 13.527 -18.546 -16.795 1.00 60.32 C ATOM 272 OE1 GLU A 17 12.935 -18.639 -15.699 1.00 51.24 O ATOM 273 OE2 GLU A 17 14.274 -19.439 -17.248 1.00 10.43 O ATOM 0 H GLU A 17 12.222 -17.033 -20.920 1.00 32.53 H new ATOM 0 HA GLU A 17 12.212 -19.261 -18.978 1.00 31.44 H new ATOM 0 HB2 GLU A 17 11.843 -16.266 -18.768 1.00 42.52 H new ATOM 0 HB3 GLU A 17 11.191 -17.326 -17.534 1.00 42.52 H new ATOM 0 HG2 GLU A 17 14.110 -17.225 -18.374 1.00 54.11 H new ATOM 0 HG3 GLU A 17 13.441 -16.416 -16.971 1.00 54.11 H new ATOM 280 N GLN A 18 9.939 -19.127 -20.725 1.00 22.44 N ATOM 281 CA GLN A 18 8.548 -19.403 -21.063 1.00 70.13 C ATOM 282 C GLN A 18 8.081 -20.707 -20.425 1.00 75.24 C ATOM 283 O GLN A 18 8.853 -21.656 -20.294 1.00 0.11 O ATOM 284 CB GLN A 18 8.375 -19.473 -22.582 1.00 30.55 C ATOM 285 CG GLN A 18 6.977 -19.882 -23.016 1.00 54.53 C ATOM 286 CD GLN A 18 5.924 -18.861 -22.630 1.00 23.01 C ATOM 287 OE1 GLN A 18 5.474 -18.819 -21.484 1.00 64.34 O ATOM 288 NE2 GLN A 18 5.526 -18.030 -23.586 1.00 74.42 N ATOM 0 H GLN A 18 10.610 -19.396 -21.445 1.00 22.44 H new ATOM 0 HA GLN A 18 7.937 -18.590 -20.672 1.00 70.13 H new ATOM 0 HB2 GLN A 18 8.610 -18.499 -23.011 1.00 30.55 H new ATOM 0 HB3 GLN A 18 9.095 -20.183 -22.989 1.00 30.55 H new ATOM 0 HG2 GLN A 18 6.963 -20.022 -24.097 1.00 54.53 H new ATOM 0 HG3 GLN A 18 6.728 -20.843 -22.566 1.00 54.53 H new ATOM 0 HE21 GLN A 18 5.926 -18.100 -24.522 1.00 74.42 H new ATOM 0 HE22 GLN A 18 4.821 -17.321 -23.385 1.00 74.42 H new ATOM 297 N GLU A 19 6.812 -20.746 -20.031 1.00 14.20 N ATOM 298 CA GLU A 19 6.243 -21.934 -19.406 1.00 14.14 C ATOM 299 C GLU A 19 6.200 -23.099 -20.390 1.00 31.32 C ATOM 300 O GLU A 19 5.696 -22.966 -21.505 1.00 53.11 O ATOM 301 CB GLU A 19 4.834 -21.639 -18.886 1.00 50.11 C ATOM 302 CG GLU A 19 4.438 -22.483 -17.686 1.00 65.33 C ATOM 303 CD GLU A 19 5.420 -22.359 -16.537 1.00 33.41 C ATOM 304 OE1 GLU A 19 5.747 -21.215 -16.158 1.00 32.24 O ATOM 305 OE2 GLU A 19 5.860 -23.406 -16.017 1.00 5.41 O ATOM 0 H GLU A 19 6.159 -19.969 -20.134 1.00 14.20 H new ATOM 0 HA GLU A 19 6.881 -22.213 -18.567 1.00 14.14 H new ATOM 0 HB2 GLU A 19 4.769 -20.585 -18.615 1.00 50.11 H new ATOM 0 HB3 GLU A 19 4.117 -21.806 -19.690 1.00 50.11 H new ATOM 0 HG2 GLU A 19 3.447 -22.183 -17.346 1.00 65.33 H new ATOM 0 HG3 GLU A 19 4.368 -23.528 -17.988 1.00 65.33 H new ATOM 312 N TYR A 20 6.733 -24.241 -19.969 1.00 50.20 N ATOM 313 CA TYR A 20 6.759 -25.429 -20.813 1.00 61.24 C ATOM 314 C TYR A 20 6.960 -26.688 -19.976 1.00 34.53 C ATOM 315 O TYR A 20 7.805 -26.726 -19.082 1.00 3.42 O ATOM 316 CB TYR A 20 7.872 -25.315 -21.857 1.00 14.21 C ATOM 317 CG TYR A 20 7.435 -24.636 -23.135 1.00 61.15 C ATOM 318 CD1 TYR A 20 8.108 -23.519 -23.617 1.00 34.34 C ATOM 319 CD2 TYR A 20 6.350 -25.111 -23.862 1.00 1.51 C ATOM 320 CE1 TYR A 20 7.712 -22.895 -24.784 1.00 21.30 C ATOM 321 CE2 TYR A 20 5.948 -24.494 -25.031 1.00 5.10 C ATOM 322 CZ TYR A 20 6.632 -23.387 -25.488 1.00 4.42 C ATOM 323 OH TYR A 20 6.235 -22.769 -26.651 1.00 54.41 O ATOM 0 H TYR A 20 7.153 -24.369 -19.048 1.00 50.20 H new ATOM 0 HA TYR A 20 5.798 -25.502 -21.322 1.00 61.24 H new ATOM 0 HB2 TYR A 20 8.706 -24.760 -21.428 1.00 14.21 H new ATOM 0 HB3 TYR A 20 8.241 -26.313 -22.093 1.00 14.21 H new ATOM 0 HD1 TYR A 20 8.955 -23.133 -23.070 1.00 34.34 H new ATOM 0 HD2 TYR A 20 5.812 -25.977 -23.507 1.00 1.51 H new ATOM 0 HE1 TYR A 20 8.245 -22.027 -25.143 1.00 21.30 H new ATOM 0 HE2 TYR A 20 5.103 -24.876 -25.584 1.00 5.10 H new ATOM 0 HH TYR A 20 5.461 -23.240 -27.024 1.00 54.41 H new ATOM 333 N VAL A 21 6.175 -27.720 -20.272 1.00 43.15 N ATOM 334 CA VAL A 21 6.266 -28.983 -19.549 1.00 45.42 C ATOM 335 C VAL A 21 7.301 -29.905 -20.183 1.00 24.41 C ATOM 336 O VAL A 21 7.524 -29.866 -21.393 1.00 13.14 O ATOM 337 CB VAL A 21 4.907 -29.705 -19.508 1.00 71.43 C ATOM 338 CG1 VAL A 21 3.905 -28.913 -18.682 1.00 44.12 C ATOM 339 CG2 VAL A 21 4.384 -29.936 -20.918 1.00 51.21 C ATOM 0 H VAL A 21 5.469 -27.706 -21.008 1.00 43.15 H new ATOM 0 HA VAL A 21 6.572 -28.744 -18.531 1.00 45.42 H new ATOM 0 HB VAL A 21 5.046 -30.676 -19.033 1.00 71.43 H new ATOM 0 HG11 VAL A 21 2.951 -29.439 -18.665 1.00 44.12 H new ATOM 0 HG12 VAL A 21 4.278 -28.805 -17.664 1.00 44.12 H new ATOM 0 HG13 VAL A 21 3.767 -27.927 -19.125 1.00 44.12 H new ATOM 0 HG21 VAL A 21 3.423 -30.447 -20.870 1.00 51.21 H new ATOM 0 HG22 VAL A 21 4.260 -28.977 -21.422 1.00 51.21 H new ATOM 0 HG23 VAL A 21 5.094 -30.549 -21.473 1.00 51.21 H new ATOM 349 N GLN A 22 7.931 -30.735 -19.357 1.00 73.21 N ATOM 350 CA GLN A 22 8.943 -31.668 -19.837 1.00 71.45 C ATOM 351 C GLN A 22 8.319 -33.014 -20.190 1.00 73.52 C ATOM 352 O GLN A 22 7.400 -33.481 -19.516 1.00 73.10 O ATOM 353 CB GLN A 22 10.033 -31.859 -18.781 1.00 70.34 C ATOM 354 CG GLN A 22 11.271 -32.568 -19.307 1.00 3.45 C ATOM 355 CD GLN A 22 12.194 -33.029 -18.196 1.00 65.22 C ATOM 356 OE1 GLN A 22 12.990 -32.250 -17.670 1.00 74.01 O ATOM 357 NE2 GLN A 22 12.094 -34.303 -17.833 1.00 53.42 N ATOM 0 H GLN A 22 7.758 -30.780 -18.353 1.00 73.21 H new ATOM 0 HA GLN A 22 9.390 -31.248 -20.738 1.00 71.45 H new ATOM 0 HB2 GLN A 22 10.322 -30.884 -18.388 1.00 70.34 H new ATOM 0 HB3 GLN A 22 9.624 -32.430 -17.947 1.00 70.34 H new ATOM 0 HG2 GLN A 22 10.967 -33.429 -19.903 1.00 3.45 H new ATOM 0 HG3 GLN A 22 11.815 -31.897 -19.972 1.00 3.45 H new ATOM 0 HE21 GLN A 22 11.421 -34.914 -18.296 1.00 53.42 H new ATOM 0 HE22 GLN A 22 12.691 -34.670 -17.092 1.00 53.42 H new ATOM 366 N THR A 23 8.823 -33.635 -21.252 1.00 24.30 N ATOM 367 CA THR A 23 8.315 -34.927 -21.695 1.00 74.05 C ATOM 368 C THR A 23 8.586 -36.011 -20.658 1.00 42.52 C ATOM 369 O THR A 23 9.737 -36.282 -20.316 1.00 63.55 O ATOM 370 CB THR A 23 8.943 -35.348 -23.037 1.00 42.33 C ATOM 371 OG1 THR A 23 9.478 -34.201 -23.709 1.00 20.55 O ATOM 372 CG2 THR A 23 7.914 -36.029 -23.927 1.00 42.51 C ATOM 0 H THR A 23 9.583 -33.263 -21.821 1.00 24.30 H new ATOM 0 HA THR A 23 7.239 -34.814 -21.825 1.00 74.05 H new ATOM 0 HB THR A 23 9.746 -36.056 -22.831 1.00 42.33 H new ATOM 0 HG1 THR A 23 9.877 -34.477 -24.560 1.00 20.55 H new ATOM 0 HG21 THR A 23 8.381 -36.317 -24.869 1.00 42.51 H new ATOM 0 HG22 THR A 23 7.530 -36.918 -23.426 1.00 42.51 H new ATOM 0 HG23 THR A 23 7.092 -35.341 -24.125 1.00 42.51 H new ATOM 380 N VAL A 24 7.519 -36.627 -20.160 1.00 62.42 N ATOM 381 CA VAL A 24 7.643 -37.683 -19.163 1.00 30.45 C ATOM 382 C VAL A 24 8.227 -38.952 -19.774 1.00 53.14 C ATOM 383 O VAL A 24 7.849 -39.355 -20.875 1.00 10.31 O ATOM 384 CB VAL A 24 6.281 -38.014 -18.524 1.00 21.43 C ATOM 385 CG1 VAL A 24 5.313 -38.541 -19.572 1.00 50.54 C ATOM 386 CG2 VAL A 24 6.453 -39.018 -17.394 1.00 20.23 C ATOM 0 H VAL A 24 6.559 -36.413 -20.431 1.00 62.42 H new ATOM 0 HA VAL A 24 8.318 -37.312 -18.392 1.00 30.45 H new ATOM 0 HB VAL A 24 5.864 -37.098 -18.106 1.00 21.43 H new ATOM 0 HG11 VAL A 24 4.357 -38.769 -19.102 1.00 50.54 H new ATOM 0 HG12 VAL A 24 5.167 -37.786 -20.344 1.00 50.54 H new ATOM 0 HG13 VAL A 24 5.721 -39.446 -20.022 1.00 50.54 H new ATOM 0 HG21 VAL A 24 5.481 -39.240 -16.954 1.00 20.23 H new ATOM 0 HG22 VAL A 24 6.892 -39.935 -17.786 1.00 20.23 H new ATOM 0 HG23 VAL A 24 7.109 -38.599 -16.631 1.00 20.23 H new ATOM 396 N LYS A 25 9.150 -39.579 -19.054 1.00 2.02 N ATOM 397 CA LYS A 25 9.787 -40.804 -19.524 1.00 15.15 C ATOM 398 C LYS A 25 9.068 -42.034 -18.978 1.00 53.15 C ATOM 399 O LYS A 25 8.806 -42.988 -19.712 1.00 4.13 O ATOM 400 CB LYS A 25 11.258 -40.832 -19.104 1.00 31.14 C ATOM 401 CG LYS A 25 11.994 -42.083 -19.551 1.00 21.14 C ATOM 402 CD LYS A 25 12.226 -42.087 -21.052 1.00 42.03 C ATOM 403 CE LYS A 25 13.509 -41.357 -21.420 1.00 21.31 C ATOM 404 NZ LYS A 25 14.717 -42.177 -21.125 1.00 41.35 N ATOM 0 H LYS A 25 9.474 -39.259 -18.141 1.00 2.02 H new ATOM 0 HA LYS A 25 9.726 -40.822 -20.612 1.00 15.15 H new ATOM 0 HB2 LYS A 25 11.762 -39.958 -19.516 1.00 31.14 H new ATOM 0 HB3 LYS A 25 11.319 -40.753 -18.019 1.00 31.14 H new ATOM 0 HG2 LYS A 25 12.951 -42.147 -19.034 1.00 21.14 H new ATOM 0 HG3 LYS A 25 11.419 -42.965 -19.268 1.00 21.14 H new ATOM 0 HD2 LYS A 25 12.275 -43.115 -21.411 1.00 42.03 H new ATOM 0 HD3 LYS A 25 11.381 -41.615 -21.553 1.00 42.03 H new ATOM 0 HE2 LYS A 25 13.492 -41.104 -22.480 1.00 21.31 H new ATOM 0 HE3 LYS A 25 13.564 -40.418 -20.869 1.00 21.31 H new ATOM 0 HZ1 LYS A 25 15.555 -41.723 -21.541 1.00 41.35 H new ATOM 0 HZ2 LYS A 25 14.841 -42.255 -20.095 1.00 41.35 H new ATOM 0 HZ3 LYS A 25 14.600 -43.127 -21.533 1.00 41.35 H new TER 418 LYS A 25