USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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 Set 1.1: A 15 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 31 SER OG : rot -95:sc= 0.138 USER MOD Single : A 1 GLY N :NH3+ 137:sc= 0.0106 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.271 USER MOD Single : A 8 GLN : amide:sc= -0.0461 K(o=-0.046,f=-1.2) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0.0095) USER MOD Single : A 29 GLN : amide:sc=-0.00439 K(o=-0.0044,f=-1.5) USER MOD Single : A 34 ASN : amide:sc= -0.829 X(o=-0.83,f=-0.34) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -24.547 -1.486 8.246 1.00 45.42 N ATOM 2 CA GLY A 1 -23.281 -2.171 8.063 1.00 64.41 C ATOM 3 C GLY A 1 -22.508 -1.651 6.866 1.00 14.43 C ATOM 4 O GLY A 1 -23.091 -1.354 5.822 1.00 61.33 O ATOM 0 H1 GLY A 1 -25.287 -2.180 8.474 1.00 45.42 H new ATOM 0 H2 GLY A 1 -24.462 -0.802 9.024 1.00 45.42 H new ATOM 0 H3 GLY A 1 -24.800 -0.985 7.371 1.00 45.42 H new ATOM 0 HA2 GLY A 1 -22.675 -2.054 8.962 1.00 64.41 H new ATOM 0 HA3 GLY A 1 -23.464 -3.238 7.938 1.00 64.41 H new ATOM 8 N THR A 2 -21.192 -1.541 7.016 1.00 10.31 N ATOM 9 CA THR A 2 -20.340 -1.053 5.940 1.00 64.30 C ATOM 10 C THR A 2 -18.868 -1.105 6.337 1.00 21.21 C ATOM 11 O THR A 2 -18.063 -0.294 5.878 1.00 43.55 O ATOM 12 CB THR A 2 -20.702 0.392 5.548 1.00 44.21 C ATOM 13 OG1 THR A 2 -21.452 1.012 6.599 1.00 11.14 O ATOM 14 CG2 THR A 2 -21.510 0.418 4.258 1.00 52.24 C ATOM 0 H THR A 2 -20.693 -1.783 7.872 1.00 10.31 H new ATOM 0 HA THR A 2 -20.507 -1.707 5.084 1.00 64.30 H new ATOM 0 HB THR A 2 -19.776 0.944 5.389 1.00 44.21 H new ATOM 0 HG1 THR A 2 -21.677 1.931 6.342 1.00 11.14 H new ATOM 0 HG21 THR A 2 -21.754 1.449 4.002 1.00 52.24 H new ATOM 0 HG22 THR A 2 -20.925 -0.027 3.453 1.00 52.24 H new ATOM 0 HG23 THR A 2 -22.431 -0.149 4.394 1.00 52.24 H new ATOM 22 N TRP A 3 -18.525 -2.062 7.190 1.00 52.32 N ATOM 23 CA TRP A 3 -17.150 -2.221 7.649 1.00 64.12 C ATOM 24 C TRP A 3 -16.261 -2.755 6.530 1.00 50.22 C ATOM 25 O TRP A 3 -15.052 -2.531 6.526 1.00 5.02 O ATOM 26 CB TRP A 3 -17.097 -3.162 8.853 1.00 11.33 C ATOM 27 CG TRP A 3 -17.767 -2.605 10.073 1.00 24.25 C ATOM 28 CD1 TRP A 3 -18.979 -2.975 10.582 1.00 14.30 C ATOM 29 CD2 TRP A 3 -17.264 -1.576 10.931 1.00 55.03 C ATOM 30 NE1 TRP A 3 -19.260 -2.239 11.709 1.00 2.34 N ATOM 31 CE2 TRP A 3 -18.222 -1.374 11.944 1.00 54.50 C ATOM 32 CE3 TRP A 3 -16.097 -0.809 10.947 1.00 63.30 C ATOM 33 CZ2 TRP A 3 -18.049 -0.438 12.957 1.00 65.34 C ATOM 34 CZ3 TRP A 3 -15.925 0.122 11.953 1.00 23.14 C ATOM 35 CH2 TRP A 3 -16.896 0.303 12.947 1.00 33.20 C ATOM 0 H TRP A 3 -19.180 -2.740 7.578 1.00 52.32 H new ATOM 0 HA TRP A 3 -16.778 -1.241 7.947 1.00 64.12 H new ATOM 0 HB2 TRP A 3 -17.570 -4.107 8.587 1.00 11.33 H new ATOM 0 HB3 TRP A 3 -16.055 -3.382 9.088 1.00 11.33 H new ATOM 0 HD1 TRP A 3 -19.622 -3.734 10.161 1.00 14.30 H new ATOM 0 HE1 TRP A 3 -20.103 -2.323 12.277 1.00 2.34 H new ATOM 0 HE3 TRP A 3 -15.342 -0.941 10.186 1.00 63.30 H new ATOM 0 HZ2 TRP A 3 -18.796 -0.300 13.724 1.00 65.34 H new ATOM 0 HZ3 TRP A 3 -15.026 0.721 11.974 1.00 23.14 H new ATOM 0 HH2 TRP A 3 -16.733 1.040 13.719 1.00 33.20 H new ATOM 46 N ASP A 4 -16.870 -3.463 5.585 1.00 64.11 N ATOM 47 CA ASP A 4 -16.135 -4.028 4.460 1.00 41.40 C ATOM 48 C ASP A 4 -15.767 -2.945 3.452 1.00 64.41 C ATOM 49 O ASP A 4 -14.644 -2.908 2.947 1.00 65.40 O ATOM 50 CB ASP A 4 -16.962 -5.118 3.777 1.00 12.10 C ATOM 51 CG ASP A 4 -16.139 -5.956 2.817 1.00 65.22 C ATOM 52 OD1 ASP A 4 -15.778 -5.437 1.739 1.00 21.12 O ATOM 53 OD2 ASP A 4 -15.855 -7.127 3.144 1.00 34.15 O ATOM 0 H ASP A 4 -17.871 -3.659 5.576 1.00 64.11 H new ATOM 0 HA ASP A 4 -15.215 -4.469 4.845 1.00 41.40 H new ATOM 0 HB2 ASP A 4 -17.400 -5.766 4.536 1.00 12.10 H new ATOM 0 HB3 ASP A 4 -17.788 -4.657 3.236 1.00 12.10 H new ATOM 59 N ASP A 5 -16.719 -2.066 3.162 1.00 65.24 N ATOM 60 CA ASP A 5 -16.494 -0.980 2.213 1.00 71.10 C ATOM 61 C ASP A 5 -15.720 0.160 2.866 1.00 15.11 C ATOM 62 O ASP A 5 -14.793 0.710 2.273 1.00 60.30 O ATOM 63 CB ASP A 5 -17.830 -0.464 1.673 1.00 32.03 C ATOM 64 CG ASP A 5 -18.333 -1.280 0.498 1.00 0.42 C ATOM 65 OD1 ASP A 5 -17.806 -1.102 -0.619 1.00 22.24 O ATOM 66 OD2 ASP A 5 -19.253 -2.102 0.698 1.00 35.22 O ATOM 0 H ASP A 5 -17.654 -2.083 3.570 1.00 65.24 H new ATOM 0 HA ASP A 5 -15.901 -1.369 1.385 1.00 71.10 H new ATOM 0 HB2 ASP A 5 -18.573 -0.484 2.470 1.00 32.03 H new ATOM 0 HB3 ASP A 5 -17.718 0.576 1.368 1.00 32.03 H new ATOM 72 N ILE A 6 -16.111 0.510 4.088 1.00 5.14 N ATOM 73 CA ILE A 6 -15.453 1.586 4.818 1.00 31.11 C ATOM 74 C ILE A 6 -14.099 1.135 5.357 1.00 21.30 C ATOM 75 O ILE A 6 -13.175 1.937 5.491 1.00 61.23 O ATOM 76 CB ILE A 6 -16.319 2.082 5.991 1.00 2.50 C ATOM 77 CG1 ILE A 6 -17.656 2.615 5.474 1.00 23.25 C ATOM 78 CG2 ILE A 6 -15.583 3.155 6.777 1.00 11.34 C ATOM 79 CD1 ILE A 6 -18.637 2.954 6.575 1.00 3.14 C ATOM 0 H ILE A 6 -16.878 0.065 4.591 1.00 5.14 H new ATOM 0 HA ILE A 6 -15.308 2.404 4.112 1.00 31.11 H new ATOM 0 HB ILE A 6 -16.516 1.243 6.658 1.00 2.50 H new ATOM 0 HG12 ILE A 6 -17.475 3.506 4.873 1.00 23.25 H new ATOM 0 HG13 ILE A 6 -18.104 1.871 4.815 1.00 23.25 H new ATOM 0 HG21 ILE A 6 -16.209 3.495 7.602 1.00 11.34 H new ATOM 0 HG22 ILE A 6 -14.654 2.744 7.171 1.00 11.34 H new ATOM 0 HG23 ILE A 6 -15.358 3.996 6.122 1.00 11.34 H new ATOM 0 HD11 ILE A 6 -19.563 3.326 6.136 1.00 3.14 H new ATOM 0 HD12 ILE A 6 -18.848 2.060 7.163 1.00 3.14 H new ATOM 0 HD13 ILE A 6 -18.208 3.720 7.221 1.00 3.14 H new ATOM 91 N GLY A 7 -13.987 -0.154 5.662 1.00 23.24 N ATOM 92 CA GLY A 7 -12.742 -0.690 6.180 1.00 25.23 C ATOM 93 C GLY A 7 -11.722 -0.945 5.088 1.00 64.23 C ATOM 94 O GLY A 7 -10.549 -0.602 5.234 1.00 54.34 O ATOM 0 H GLY A 7 -14.737 -0.837 5.559 1.00 23.24 H new ATOM 0 HA2 GLY A 7 -12.325 0.007 6.907 1.00 25.23 H new ATOM 0 HA3 GLY A 7 -12.943 -1.621 6.710 1.00 25.23 H new ATOM 98 N GLN A 8 -12.169 -1.550 3.993 1.00 31.21 N ATOM 99 CA GLN A 8 -11.285 -1.855 2.874 1.00 21.22 C ATOM 100 C GLN A 8 -10.990 -0.602 2.056 1.00 54.21 C ATOM 101 O GLN A 8 -11.373 -0.503 0.891 1.00 61.15 O ATOM 102 CB GLN A 8 -11.911 -2.925 1.979 1.00 33.13 C ATOM 103 CG GLN A 8 -10.944 -3.508 0.962 1.00 23.15 C ATOM 104 CD GLN A 8 -10.191 -4.712 1.495 1.00 25.25 C ATOM 105 OE1 GLN A 8 -10.258 -5.024 2.683 1.00 34.34 O ATOM 106 NE2 GLN A 8 -9.467 -5.396 0.614 1.00 21.43 N ATOM 0 H GLN A 8 -13.138 -1.839 3.856 1.00 31.21 H new ATOM 0 HA GLN A 8 -10.346 -2.233 3.279 1.00 21.22 H new ATOM 0 HB2 GLN A 8 -12.297 -3.730 2.604 1.00 33.13 H new ATOM 0 HB3 GLN A 8 -12.763 -2.494 1.453 1.00 33.13 H new ATOM 0 HG2 GLN A 8 -11.495 -3.796 0.066 1.00 23.15 H new ATOM 0 HG3 GLN A 8 -10.230 -2.740 0.664 1.00 23.15 H new ATOM 0 HE21 GLN A 8 -9.440 -5.102 -0.362 1.00 21.43 H new ATOM 0 HE22 GLN A 8 -8.939 -6.215 0.914 1.00 21.43 H new ATOM 115 N GLY A 9 -10.308 0.356 2.676 1.00 53.14 N ATOM 116 CA GLY A 9 -9.973 1.592 1.992 1.00 13.33 C ATOM 117 C GLY A 9 -8.867 2.361 2.687 1.00 50.31 C ATOM 118 O GLY A 9 -7.895 2.770 2.054 1.00 25.33 O ATOM 0 H GLY A 9 -9.981 0.298 3.640 1.00 53.14 H new ATOM 0 HA2 GLY A 9 -9.667 1.366 0.970 1.00 13.33 H new ATOM 0 HA3 GLY A 9 -10.862 2.220 1.927 1.00 13.33 H new ATOM 122 N ILE A 10 -9.016 2.555 3.993 1.00 62.14 N ATOM 123 CA ILE A 10 -8.020 3.280 4.774 1.00 55.31 C ATOM 124 C ILE A 10 -6.632 2.677 4.590 1.00 45.01 C ATOM 125 O ILE A 10 -5.622 3.370 4.711 1.00 2.14 O ATOM 126 CB ILE A 10 -8.373 3.280 6.273 1.00 53.51 C ATOM 127 CG1 ILE A 10 -9.752 3.904 6.496 1.00 50.33 C ATOM 128 CG2 ILE A 10 -7.312 4.028 7.066 1.00 71.41 C ATOM 129 CD1 ILE A 10 -10.321 3.635 7.872 1.00 20.32 C ATOM 0 H ILE A 10 -9.815 2.221 4.532 1.00 62.14 H new ATOM 0 HA ILE A 10 -8.018 4.307 4.409 1.00 55.31 H new ATOM 0 HB ILE A 10 -8.402 2.249 6.624 1.00 53.51 H new ATOM 0 HG12 ILE A 10 -9.683 4.981 6.344 1.00 50.33 H new ATOM 0 HG13 ILE A 10 -10.442 3.519 5.745 1.00 50.33 H new ATOM 0 HG21 ILE A 10 -7.575 4.020 8.124 1.00 71.41 H new ATOM 0 HG22 ILE A 10 -6.346 3.543 6.929 1.00 71.41 H new ATOM 0 HG23 ILE A 10 -7.254 5.058 6.715 1.00 71.41 H new ATOM 0 HD11 ILE A 10 -11.300 4.107 7.960 1.00 20.32 H new ATOM 0 HD12 ILE A 10 -10.422 2.560 8.020 1.00 20.32 H new ATOM 0 HD13 ILE A 10 -9.652 4.044 8.629 1.00 20.32 H new ATOM 141 N GLY A 11 -6.589 1.382 4.293 1.00 73.45 N ATOM 142 CA GLY A 11 -5.319 0.707 4.095 1.00 11.20 C ATOM 143 C GLY A 11 -4.560 1.245 2.899 1.00 44.34 C ATOM 144 O GLY A 11 -3.384 1.597 3.010 1.00 54.25 O ATOM 0 H GLY A 11 -7.411 0.788 4.186 1.00 73.45 H new ATOM 0 HA2 GLY A 11 -4.708 0.819 4.990 1.00 11.20 H new ATOM 0 HA3 GLY A 11 -5.495 -0.360 3.960 1.00 11.20 H new ATOM 148 N ARG A 12 -5.228 1.306 1.753 1.00 12.31 N ATOM 149 CA ARG A 12 -4.606 1.802 0.531 1.00 41.11 C ATOM 150 C ARG A 12 -4.526 3.326 0.540 1.00 14.52 C ATOM 151 O ARG A 12 -3.591 3.911 -0.005 1.00 35.40 O ATOM 152 CB ARG A 12 -5.392 1.329 -0.695 1.00 55.24 C ATOM 153 CG ARG A 12 -5.553 -0.181 -0.769 1.00 73.20 C ATOM 154 CD ARG A 12 -4.293 -0.849 -1.295 1.00 12.51 C ATOM 155 NE ARG A 12 -3.622 -1.640 -0.265 1.00 24.42 N ATOM 156 CZ ARG A 12 -2.626 -2.481 -0.518 1.00 72.31 C ATOM 157 NH1 ARG A 12 -2.190 -2.643 -1.759 1.00 2.24 N ATOM 158 NH2 ARG A 12 -2.066 -3.164 0.472 1.00 73.42 N ATOM 0 H ARG A 12 -6.200 1.018 1.644 1.00 12.31 H new ATOM 0 HA ARG A 12 -3.593 1.403 0.482 1.00 41.11 H new ATOM 0 HB2 ARG A 12 -6.379 1.791 -0.684 1.00 55.24 H new ATOM 0 HB3 ARG A 12 -4.887 1.677 -1.596 1.00 55.24 H new ATOM 0 HG2 ARG A 12 -5.788 -0.572 0.221 1.00 73.20 H new ATOM 0 HG3 ARG A 12 -6.394 -0.427 -1.417 1.00 73.20 H new ATOM 0 HD2 ARG A 12 -4.548 -1.492 -2.137 1.00 12.51 H new ATOM 0 HD3 ARG A 12 -3.609 -0.088 -1.671 1.00 12.51 H new ATOM 0 HE ARG A 12 -3.936 -1.541 0.700 1.00 24.42 H new ATOM 0 HH11 ARG A 12 -2.620 -2.121 -2.523 1.00 2.24 H new ATOM 0 HH12 ARG A 12 -1.425 -3.290 -1.950 1.00 2.24 H new ATOM 0 HH21 ARG A 12 -2.401 -3.043 1.428 1.00 73.42 H new ATOM 0 HH22 ARG A 12 -1.301 -3.810 0.277 1.00 73.42 H new ATOM 172 N VAL A 13 -5.514 3.961 1.165 1.00 23.13 N ATOM 173 CA VAL A 13 -5.556 5.415 1.246 1.00 54.14 C ATOM 174 C VAL A 13 -4.450 5.946 2.153 1.00 13.33 C ATOM 175 O VAL A 13 -3.817 6.957 1.850 1.00 24.20 O ATOM 176 CB VAL A 13 -6.917 5.910 1.770 1.00 34.51 C ATOM 177 CG1 VAL A 13 -6.929 7.427 1.876 1.00 34.00 C ATOM 178 CG2 VAL A 13 -8.042 5.420 0.871 1.00 4.03 C ATOM 0 H VAL A 13 -6.295 3.490 1.622 1.00 23.13 H new ATOM 0 HA VAL A 13 -5.406 5.793 0.235 1.00 54.14 H new ATOM 0 HB VAL A 13 -7.075 5.500 2.768 1.00 34.51 H new ATOM 0 HG11 VAL A 13 -7.899 7.758 2.248 1.00 34.00 H new ATOM 0 HG12 VAL A 13 -6.147 7.750 2.563 1.00 34.00 H new ATOM 0 HG13 VAL A 13 -6.750 7.862 0.893 1.00 34.00 H new ATOM 0 HG21 VAL A 13 -8.997 5.778 1.255 1.00 4.03 H new ATOM 0 HG22 VAL A 13 -7.892 5.800 -0.140 1.00 4.03 H new ATOM 0 HG23 VAL A 13 -8.044 4.330 0.852 1.00 4.03 H new ATOM 188 N ALA A 14 -4.226 5.259 3.268 1.00 3.12 N ATOM 189 CA ALA A 14 -3.196 5.660 4.218 1.00 63.01 C ATOM 190 C ALA A 14 -1.846 5.821 3.528 1.00 41.54 C ATOM 191 O ALA A 14 -1.031 6.656 3.923 1.00 53.43 O ATOM 192 CB ALA A 14 -3.096 4.646 5.348 1.00 1.32 C ATOM 0 H ALA A 14 -4.744 4.422 3.536 1.00 3.12 H new ATOM 0 HA ALA A 14 -3.479 6.626 4.636 1.00 63.01 H new ATOM 0 HB1 ALA A 14 -2.323 4.958 6.050 1.00 1.32 H new ATOM 0 HB2 ALA A 14 -4.053 4.583 5.866 1.00 1.32 H new ATOM 0 HB3 ALA A 14 -2.841 3.669 4.938 1.00 1.32 H new ATOM 198 N TYR A 15 -1.613 5.016 2.497 1.00 24.44 N ATOM 199 CA TYR A 15 -0.358 5.069 1.753 1.00 75.44 C ATOM 200 C TYR A 15 -0.296 6.316 0.877 1.00 14.45 C ATOM 201 O TYR A 15 0.783 6.840 0.601 1.00 33.14 O ATOM 202 CB TYR A 15 -0.201 3.816 0.891 1.00 2.11 C ATOM 203 CG TYR A 15 1.078 3.793 0.085 1.00 71.10 C ATOM 204 CD1 TYR A 15 1.159 4.439 -1.142 1.00 3.44 C ATOM 205 CD2 TYR A 15 2.204 3.128 0.550 1.00 52.32 C ATOM 206 CE1 TYR A 15 2.326 4.422 -1.883 1.00 14.34 C ATOM 207 CE2 TYR A 15 3.375 3.103 -0.183 1.00 44.10 C ATOM 208 CZ TYR A 15 3.430 3.752 -1.399 1.00 32.21 C ATOM 209 OH TYR A 15 4.594 3.733 -2.133 1.00 24.13 O ATOM 0 H TYR A 15 -2.276 4.319 2.157 1.00 24.44 H new ATOM 0 HA TYR A 15 0.461 5.113 2.471 1.00 75.44 H new ATOM 0 HB2 TYR A 15 -0.231 2.936 1.534 1.00 2.11 H new ATOM 0 HB3 TYR A 15 -1.050 3.744 0.212 1.00 2.11 H new ATOM 0 HD1 TYR A 15 0.296 4.964 -1.524 1.00 3.44 H new ATOM 0 HD2 TYR A 15 2.164 2.621 1.503 1.00 52.32 H new ATOM 0 HE1 TYR A 15 2.373 4.930 -2.835 1.00 14.34 H new ATOM 0 HE2 TYR A 15 4.241 2.579 0.193 1.00 44.10 H new ATOM 0 HH TYR A 15 5.335 3.437 -1.564 1.00 24.13 H new ATOM 219 N TRP A 16 -1.461 6.783 0.443 1.00 25.52 N ATOM 220 CA TRP A 16 -1.541 7.970 -0.403 1.00 51.55 C ATOM 221 C TRP A 16 -1.388 9.241 0.425 1.00 44.41 C ATOM 222 O TRP A 16 -0.662 10.159 0.042 1.00 41.50 O ATOM 223 CB TRP A 16 -2.871 7.996 -1.157 1.00 45.53 C ATOM 224 CG TRP A 16 -2.835 7.237 -2.451 1.00 60.45 C ATOM 225 CD1 TRP A 16 -3.197 5.934 -2.645 1.00 23.05 C ATOM 226 CD2 TRP A 16 -2.413 7.735 -3.724 1.00 50.52 C ATOM 227 NE1 TRP A 16 -3.025 5.592 -3.966 1.00 62.42 N ATOM 228 CE2 TRP A 16 -2.546 6.680 -4.648 1.00 42.22 C ATOM 229 CE3 TRP A 16 -1.937 8.969 -4.176 1.00 72.04 C ATOM 230 CZ2 TRP A 16 -2.218 6.824 -5.993 1.00 24.33 C ATOM 231 CZ3 TRP A 16 -1.613 9.110 -5.510 1.00 23.32 C ATOM 232 CH2 TRP A 16 -1.756 8.044 -6.408 1.00 51.11 C ATOM 0 H TRP A 16 -2.363 6.359 0.662 1.00 25.52 H new ATOM 0 HA TRP A 16 -0.724 7.927 -1.123 1.00 51.55 H new ATOM 0 HB2 TRP A 16 -3.650 7.577 -0.520 1.00 45.53 H new ATOM 0 HB3 TRP A 16 -3.146 9.031 -1.359 1.00 45.53 H new ATOM 0 HD1 TRP A 16 -3.564 5.271 -1.875 1.00 23.05 H new ATOM 0 HE1 TRP A 16 -3.222 4.677 -4.372 1.00 62.42 H new ATOM 0 HE3 TRP A 16 -1.825 9.798 -3.493 1.00 72.04 H new ATOM 0 HZ2 TRP A 16 -2.324 6.002 -6.685 1.00 24.33 H new ATOM 0 HZ3 TRP A 16 -1.243 10.059 -5.868 1.00 23.32 H new ATOM 0 HH2 TRP A 16 -1.497 8.187 -7.447 1.00 51.11 H new ATOM 243 N VAL A 17 -2.073 9.287 1.563 1.00 23.14 N ATOM 244 CA VAL A 17 -2.011 10.446 2.446 1.00 34.41 C ATOM 245 C VAL A 17 -0.628 10.589 3.069 1.00 20.21 C ATOM 246 O VAL A 17 -0.146 11.698 3.288 1.00 74.31 O ATOM 247 CB VAL A 17 -3.061 10.350 3.570 1.00 32.21 C ATOM 248 CG1 VAL A 17 -2.823 9.111 4.420 1.00 32.43 C ATOM 249 CG2 VAL A 17 -3.039 11.608 4.427 1.00 50.43 C ATOM 0 H VAL A 17 -2.677 8.535 1.895 1.00 23.14 H new ATOM 0 HA VAL A 17 -2.222 11.323 1.834 1.00 34.41 H new ATOM 0 HB VAL A 17 -4.048 10.264 3.116 1.00 32.21 H new ATOM 0 HG11 VAL A 17 -3.574 9.061 5.208 1.00 32.43 H new ATOM 0 HG12 VAL A 17 -2.893 8.221 3.794 1.00 32.43 H new ATOM 0 HG13 VAL A 17 -1.830 9.162 4.868 1.00 32.43 H new ATOM 0 HG21 VAL A 17 -3.786 11.524 5.216 1.00 50.43 H new ATOM 0 HG22 VAL A 17 -2.052 11.727 4.874 1.00 50.43 H new ATOM 0 HG23 VAL A 17 -3.263 12.475 3.806 1.00 50.43 H new ATOM 259 N GLY A 18 0.009 9.455 3.352 1.00 21.44 N ATOM 260 CA GLY A 18 1.332 9.476 3.947 1.00 42.31 C ATOM 261 C GLY A 18 2.384 10.024 3.002 1.00 60.43 C ATOM 262 O GLY A 18 3.245 10.805 3.406 1.00 72.30 O ATOM 0 H GLY A 18 -0.368 8.523 3.179 1.00 21.44 H new ATOM 0 HA2 GLY A 18 1.310 10.082 4.853 1.00 42.31 H new ATOM 0 HA3 GLY A 18 1.608 8.465 4.247 1.00 42.31 H new ATOM 266 N LYS A 19 2.316 9.611 1.742 1.00 23.45 N ATOM 267 CA LYS A 19 3.270 10.064 0.735 1.00 12.24 C ATOM 268 C LYS A 19 3.006 11.514 0.350 1.00 31.10 C ATOM 269 O LYS A 19 3.933 12.262 0.039 1.00 45.20 O ATOM 270 CB LYS A 19 3.193 9.173 -0.508 1.00 72.33 C ATOM 271 CG LYS A 19 1.847 9.224 -1.209 1.00 53.43 C ATOM 272 CD LYS A 19 1.865 8.437 -2.509 1.00 50.50 C ATOM 273 CE LYS A 19 2.375 9.281 -3.665 1.00 43.24 C ATOM 274 NZ LYS A 19 2.572 8.472 -4.900 1.00 55.13 N ATOM 0 H LYS A 19 1.610 8.963 1.392 1.00 23.45 H new ATOM 0 HA LYS A 19 4.271 9.996 1.162 1.00 12.24 H new ATOM 0 HB2 LYS A 19 3.971 9.474 -1.210 1.00 72.33 H new ATOM 0 HB3 LYS A 19 3.405 8.143 -0.221 1.00 72.33 H new ATOM 0 HG2 LYS A 19 1.077 8.822 -0.550 1.00 53.43 H new ATOM 0 HG3 LYS A 19 1.582 10.261 -1.414 1.00 53.43 H new ATOM 0 HD2 LYS A 19 2.497 7.557 -2.394 1.00 50.50 H new ATOM 0 HD3 LYS A 19 0.860 8.080 -2.733 1.00 50.50 H new ATOM 0 HE2 LYS A 19 1.667 10.085 -3.867 1.00 43.24 H new ATOM 0 HE3 LYS A 19 3.318 9.749 -3.384 1.00 43.24 H new ATOM 0 HZ1 LYS A 19 2.920 9.085 -5.665 1.00 55.13 H new ATOM 0 HZ2 LYS A 19 3.266 7.720 -4.715 1.00 55.13 H new ATOM 0 HZ3 LYS A 19 1.667 8.045 -5.184 1.00 55.13 H new ATOM 288 N ALA A 20 1.737 11.909 0.375 1.00 51.41 N ATOM 289 CA ALA A 20 1.352 13.271 0.033 1.00 2.31 C ATOM 290 C ALA A 20 1.832 14.260 1.091 1.00 22.33 C ATOM 291 O ALA A 20 2.071 15.431 0.797 1.00 32.41 O ATOM 292 CB ALA A 20 -0.156 13.368 -0.137 1.00 20.33 C ATOM 0 H ALA A 20 0.957 11.303 0.629 1.00 51.41 H new ATOM 0 HA ALA A 20 1.830 13.530 -0.912 1.00 2.31 H new ATOM 0 HB1 ALA A 20 -0.428 14.392 -0.392 1.00 20.33 H new ATOM 0 HB2 ALA A 20 -0.476 12.698 -0.935 1.00 20.33 H new ATOM 0 HB3 ALA A 20 -0.646 13.084 0.794 1.00 20.33 H new ATOM 298 N LEU A 21 1.969 13.781 2.322 1.00 3.34 N ATOM 299 CA LEU A 21 2.419 14.622 3.424 1.00 74.21 C ATOM 300 C LEU A 21 3.939 14.746 3.430 1.00 62.20 C ATOM 301 O LEU A 21 4.490 15.739 3.904 1.00 34.14 O ATOM 302 CB LEU A 21 1.938 14.049 4.759 1.00 40.33 C ATOM 303 CG LEU A 21 1.038 14.959 5.595 1.00 52.02 C ATOM 304 CD1 LEU A 21 -0.386 14.941 5.060 1.00 52.54 C ATOM 305 CD2 LEU A 21 1.065 14.538 7.057 1.00 63.44 C ATOM 0 H LEU A 21 1.775 12.814 2.582 1.00 3.34 H new ATOM 0 HA LEU A 21 1.992 15.616 3.287 1.00 74.21 H new ATOM 0 HB2 LEU A 21 1.400 13.122 4.561 1.00 40.33 H new ATOM 0 HB3 LEU A 21 2.812 13.789 5.356 1.00 40.33 H new ATOM 0 HG LEU A 21 1.418 15.978 5.523 1.00 52.02 H new ATOM 0 HD11 LEU A 21 -1.011 15.595 5.668 1.00 52.54 H new ATOM 0 HD12 LEU A 21 -0.391 15.291 4.028 1.00 52.54 H new ATOM 0 HD13 LEU A 21 -0.777 13.924 5.100 1.00 52.54 H new ATOM 0 HD21 LEU A 21 0.419 15.197 7.637 1.00 63.44 H new ATOM 0 HD22 LEU A 21 0.711 13.511 7.147 1.00 63.44 H new ATOM 0 HD23 LEU A 21 2.085 14.604 7.436 1.00 63.44 H new ATOM 317 N GLY A 22 4.612 13.730 2.898 1.00 1.51 N ATOM 318 CA GLY A 22 6.063 13.746 2.850 1.00 32.30 C ATOM 319 C GLY A 22 6.690 13.483 4.204 1.00 71.32 C ATOM 320 O GLY A 22 7.222 14.396 4.836 1.00 35.13 O ATOM 0 H GLY A 22 4.179 12.897 2.500 1.00 1.51 H new ATOM 0 HA2 GLY A 22 6.408 12.994 2.141 1.00 32.30 H new ATOM 0 HA3 GLY A 22 6.401 14.713 2.478 1.00 32.30 H new ATOM 324 N ASN A 23 6.630 12.233 4.651 1.00 30.51 N ATOM 325 CA ASN A 23 7.195 11.854 5.940 1.00 10.10 C ATOM 326 C ASN A 23 8.533 11.143 5.759 1.00 73.23 C ATOM 327 O ASN A 23 9.418 11.237 6.611 1.00 41.40 O ATOM 328 CB ASN A 23 6.222 10.948 6.700 1.00 45.40 C ATOM 329 CG ASN A 23 5.051 11.718 7.280 1.00 5.41 C ATOM 330 OD1 ASN A 23 3.925 11.614 6.793 1.00 53.03 O ATOM 331 ND2 ASN A 23 5.312 12.496 8.324 1.00 33.15 N ATOM 0 H ASN A 23 6.195 11.465 4.139 1.00 30.51 H new ATOM 0 HA ASN A 23 7.362 12.763 6.518 1.00 10.10 H new ATOM 0 HB2 ASN A 23 5.849 10.175 6.028 1.00 45.40 H new ATOM 0 HB3 ASN A 23 6.755 10.441 7.505 1.00 45.40 H new ATOM 0 HD21 ASN A 23 4.564 13.038 8.756 1.00 33.15 H new ATOM 0 HD22 ASN A 23 6.261 12.551 8.694 1.00 33.15 H new ATOM 338 N LEU A 24 8.674 10.434 4.644 1.00 75.13 N ATOM 339 CA LEU A 24 9.905 9.708 4.350 1.00 33.40 C ATOM 340 C LEU A 24 9.890 9.166 2.925 1.00 14.43 C ATOM 341 O LEU A 24 9.722 7.965 2.708 1.00 53.45 O ATOM 342 CB LEU A 24 10.091 8.559 5.343 1.00 42.53 C ATOM 343 CG LEU A 24 8.846 7.727 5.650 1.00 2.22 C ATOM 344 CD1 LEU A 24 9.206 6.254 5.787 1.00 3.01 C ATOM 345 CD2 LEU A 24 8.165 8.231 6.914 1.00 12.33 C ATOM 0 H LEU A 24 7.952 10.346 3.929 1.00 75.13 H new ATOM 0 HA LEU A 24 10.740 10.402 4.446 1.00 33.40 H new ATOM 0 HB2 LEU A 24 10.862 7.893 4.956 1.00 42.53 H new ATOM 0 HB3 LEU A 24 10.467 8.972 6.279 1.00 42.53 H new ATOM 0 HG LEU A 24 8.149 7.833 4.819 1.00 2.22 H new ATOM 0 HD11 LEU A 24 8.307 5.678 6.005 1.00 3.01 H new ATOM 0 HD12 LEU A 24 9.647 5.899 4.855 1.00 3.01 H new ATOM 0 HD13 LEU A 24 9.923 6.129 6.598 1.00 3.01 H new ATOM 0 HD21 LEU A 24 7.281 7.627 7.117 1.00 12.33 H new ATOM 0 HD22 LEU A 24 8.856 8.156 7.754 1.00 12.33 H new ATOM 0 HD23 LEU A 24 7.870 9.271 6.778 1.00 12.33 H new ATOM 357 N SER A 25 10.068 10.057 1.957 1.00 3.44 N ATOM 358 CA SER A 25 10.073 9.669 0.552 1.00 24.13 C ATOM 359 C SER A 25 11.453 9.175 0.129 1.00 1.20 C ATOM 360 O SER A 25 11.674 8.833 -1.034 1.00 61.14 O ATOM 361 CB SER A 25 9.650 10.847 -0.328 1.00 2.32 C ATOM 362 OG SER A 25 8.812 10.420 -1.388 1.00 54.02 O ATOM 0 H SER A 25 10.211 11.054 2.120 1.00 3.44 H new ATOM 0 HA SER A 25 9.359 8.855 0.425 1.00 24.13 H new ATOM 0 HB2 SER A 25 9.127 11.587 0.277 1.00 2.32 H new ATOM 0 HB3 SER A 25 10.535 11.336 -0.735 1.00 2.32 H new ATOM 0 HG SER A 25 8.555 11.193 -1.934 1.00 54.02 H new ATOM 368 N ASP A 26 12.378 9.138 1.082 1.00 32.25 N ATOM 369 CA ASP A 26 13.737 8.686 0.810 1.00 42.25 C ATOM 370 C ASP A 26 13.842 7.170 0.947 1.00 11.14 C ATOM 371 O ASP A 26 14.931 6.601 0.857 1.00 34.13 O ATOM 372 CB ASP A 26 14.724 9.364 1.763 1.00 74.25 C ATOM 373 CG ASP A 26 14.939 10.826 1.428 1.00 74.25 C ATOM 374 OD1 ASP A 26 14.988 11.157 0.225 1.00 4.32 O ATOM 375 OD2 ASP A 26 15.056 11.639 2.369 1.00 3.23 O ATOM 0 H ASP A 26 12.211 9.416 2.049 1.00 32.25 H new ATOM 0 HA ASP A 26 13.986 8.960 -0.215 1.00 42.25 H new ATOM 0 HB2 ASP A 26 14.355 9.279 2.785 1.00 74.25 H new ATOM 0 HB3 ASP A 26 15.680 8.841 1.725 1.00 74.25 H new ATOM 381 N VAL A 27 12.702 6.519 1.163 1.00 73.02 N ATOM 382 CA VAL A 27 12.666 5.069 1.311 1.00 64.43 C ATOM 383 C VAL A 27 11.302 4.511 0.918 1.00 53.21 C ATOM 384 O VAL A 27 11.209 3.476 0.262 1.00 42.55 O ATOM 385 CB VAL A 27 12.985 4.643 2.756 1.00 61.44 C ATOM 386 CG1 VAL A 27 14.481 4.724 3.019 1.00 51.23 C ATOM 387 CG2 VAL A 27 12.215 5.505 3.747 1.00 50.31 C ATOM 0 H VAL A 27 11.792 6.973 1.239 1.00 73.02 H new ATOM 0 HA VAL A 27 13.428 4.664 0.645 1.00 64.43 H new ATOM 0 HB VAL A 27 12.672 3.607 2.888 1.00 61.44 H new ATOM 0 HG11 VAL A 27 14.687 4.419 4.045 1.00 51.23 H new ATOM 0 HG12 VAL A 27 15.008 4.062 2.331 1.00 51.23 H new ATOM 0 HG13 VAL A 27 14.822 5.748 2.869 1.00 51.23 H new ATOM 0 HG21 VAL A 27 12.452 5.191 4.763 1.00 50.31 H new ATOM 0 HG22 VAL A 27 12.496 6.550 3.615 1.00 50.31 H new ATOM 0 HG23 VAL A 27 11.145 5.392 3.573 1.00 50.31 H new ATOM 397 N ASN A 28 10.245 5.207 1.324 1.00 72.32 N ATOM 398 CA ASN A 28 8.885 4.781 1.014 1.00 74.25 C ATOM 399 C ASN A 28 8.641 4.792 -0.492 1.00 60.25 C ATOM 400 O ASN A 28 7.865 3.989 -1.009 1.00 44.44 O ATOM 401 CB ASN A 28 7.872 5.691 1.713 1.00 42.42 C ATOM 402 CG ASN A 28 6.443 5.215 1.526 1.00 45.24 C ATOM 403 OD1 ASN A 28 6.104 4.084 1.873 1.00 3.44 O ATOM 404 ND2 ASN A 28 5.601 6.082 0.977 1.00 13.05 N ATOM 0 H ASN A 28 10.304 6.068 1.868 1.00 72.32 H new ATOM 0 HA ASN A 28 8.759 3.761 1.377 1.00 74.25 H new ATOM 0 HB2 ASN A 28 8.101 5.735 2.778 1.00 42.42 H new ATOM 0 HB3 ASN A 28 7.969 6.705 1.324 1.00 42.42 H new ATOM 0 HD21 ASN A 28 4.626 5.821 0.827 1.00 13.05 H new ATOM 0 HD22 ASN A 28 5.929 7.009 0.705 1.00 13.05 H new ATOM 411 N GLN A 29 9.308 5.707 -1.186 1.00 24.44 N ATOM 412 CA GLN A 29 9.164 5.821 -2.633 1.00 1.21 C ATOM 413 C GLN A 29 9.931 4.713 -3.347 1.00 72.44 C ATOM 414 O GLN A 29 9.556 4.292 -4.440 1.00 11.54 O ATOM 415 CB GLN A 29 9.659 7.189 -3.109 1.00 22.22 C ATOM 416 CG GLN A 29 8.569 8.048 -3.730 1.00 3.31 C ATOM 417 CD GLN A 29 8.180 7.584 -5.119 1.00 55.42 C ATOM 418 OE1 GLN A 29 8.889 6.794 -5.744 1.00 24.53 O ATOM 419 NE2 GLN A 29 7.048 8.073 -5.612 1.00 64.03 N ATOM 0 H GLN A 29 9.953 6.380 -0.771 1.00 24.44 H new ATOM 0 HA GLN A 29 8.106 5.719 -2.876 1.00 1.21 H new ATOM 0 HB2 GLN A 29 10.094 7.723 -2.264 1.00 22.22 H new ATOM 0 HB3 GLN A 29 10.456 7.044 -3.839 1.00 22.22 H new ATOM 0 HG2 GLN A 29 7.689 8.033 -3.087 1.00 3.31 H new ATOM 0 HG3 GLN A 29 8.910 9.082 -3.779 1.00 3.31 H new ATOM 0 HE21 GLN A 29 6.491 8.725 -5.060 1.00 64.03 H new ATOM 0 HE22 GLN A 29 6.736 7.796 -6.543 1.00 64.03 H new ATOM 428 N ALA A 30 11.005 4.246 -2.721 1.00 72.44 N ATOM 429 CA ALA A 30 11.824 3.186 -3.296 1.00 72.20 C ATOM 430 C ALA A 30 11.025 1.896 -3.444 1.00 15.34 C ATOM 431 O ALA A 30 11.313 1.072 -4.313 1.00 21.44 O ATOM 432 CB ALA A 30 13.058 2.947 -2.437 1.00 1.14 C ATOM 0 H ALA A 30 11.329 4.585 -1.815 1.00 72.44 H new ATOM 0 HA ALA A 30 12.141 3.504 -4.289 1.00 72.20 H new ATOM 0 HB1 ALA A 30 13.660 2.153 -2.878 1.00 1.14 H new ATOM 0 HB2 ALA A 30 13.647 3.862 -2.384 1.00 1.14 H new ATOM 0 HB3 ALA A 30 12.751 2.654 -1.433 1.00 1.14 H new ATOM 438 N SER A 31 10.018 1.725 -2.592 1.00 23.31 N ATOM 439 CA SER A 31 9.181 0.533 -2.626 1.00 40.14 C ATOM 440 C SER A 31 8.556 0.348 -4.006 1.00 13.30 C ATOM 441 O SER A 31 8.180 -0.763 -4.384 1.00 4.14 O ATOM 442 CB SER A 31 8.082 0.625 -1.566 1.00 41.35 C ATOM 443 OG SER A 31 6.919 1.242 -2.088 1.00 65.21 O ATOM 0 H SER A 31 9.763 2.398 -1.870 1.00 23.31 H new ATOM 0 HA SER A 31 9.812 -0.330 -2.412 1.00 40.14 H new ATOM 0 HB2 SER A 31 7.836 -0.374 -1.205 1.00 41.35 H new ATOM 0 HB3 SER A 31 8.445 1.193 -0.710 1.00 41.35 H new ATOM 0 HG SER A 31 6.929 2.197 -1.869 1.00 65.21 H new ATOM 449 N ARG A 32 8.449 1.442 -4.752 1.00 50.44 N ATOM 450 CA ARG A 32 7.871 1.401 -6.089 1.00 2.55 C ATOM 451 C ARG A 32 8.787 0.658 -7.057 1.00 15.02 C ATOM 452 O ARG A 32 8.363 0.247 -8.137 1.00 22.23 O ATOM 453 CB ARG A 32 7.615 2.820 -6.602 1.00 73.14 C ATOM 454 CG ARG A 32 6.800 2.868 -7.883 1.00 44.33 C ATOM 455 CD ARG A 32 6.200 4.247 -8.110 1.00 30.31 C ATOM 456 NE ARG A 32 4.794 4.174 -8.499 1.00 14.53 N ATOM 457 CZ ARG A 32 4.119 5.198 -9.012 1.00 51.24 C ATOM 458 NH1 ARG A 32 4.718 6.365 -9.196 1.00 20.32 N ATOM 459 NH2 ARG A 32 2.842 5.052 -9.340 1.00 62.30 N ATOM 0 H ARG A 32 8.755 2.368 -4.453 1.00 50.44 H new ATOM 0 HA ARG A 32 6.923 0.866 -6.030 1.00 2.55 H new ATOM 0 HB2 ARG A 32 7.096 3.388 -5.830 1.00 73.14 H new ATOM 0 HB3 ARG A 32 8.572 3.314 -6.772 1.00 73.14 H new ATOM 0 HG2 ARG A 32 7.434 2.602 -8.729 1.00 44.33 H new ATOM 0 HG3 ARG A 32 6.003 2.126 -7.836 1.00 44.33 H new ATOM 0 HD2 ARG A 32 6.294 4.838 -7.199 1.00 30.31 H new ATOM 0 HD3 ARG A 32 6.764 4.765 -8.885 1.00 30.31 H new ATOM 0 HE ARG A 32 4.303 3.289 -8.370 1.00 14.53 H new ATOM 0 HH11 ARG A 32 5.700 6.480 -8.944 1.00 20.32 H new ATOM 0 HH12 ARG A 32 4.198 7.149 -9.590 1.00 20.32 H new ATOM 0 HH21 ARG A 32 2.379 4.154 -9.199 1.00 62.30 H new ATOM 0 HH22 ARG A 32 2.324 5.837 -9.734 1.00 62.30 H new ATOM 473 N ILE A 33 10.044 0.491 -6.661 1.00 1.53 N ATOM 474 CA ILE A 33 11.019 -0.204 -7.494 1.00 4.12 C ATOM 475 C ILE A 33 11.878 -1.151 -6.661 1.00 73.42 C ATOM 476 O ILE A 33 12.912 -1.633 -7.120 1.00 31.32 O ATOM 477 CB ILE A 33 11.938 0.789 -8.232 1.00 64.33 C ATOM 478 CG1 ILE A 33 11.133 1.993 -8.726 1.00 75.12 C ATOM 479 CG2 ILE A 33 12.637 0.099 -9.394 1.00 41.41 C ATOM 480 CD1 ILE A 33 11.096 3.140 -7.741 1.00 43.22 C ATOM 0 H ILE A 33 10.411 0.826 -5.771 1.00 1.53 H new ATOM 0 HA ILE A 33 10.455 -0.779 -8.228 1.00 4.12 H new ATOM 0 HB ILE A 33 12.697 1.145 -7.536 1.00 64.33 H new ATOM 0 HG12 ILE A 33 11.560 2.345 -9.665 1.00 75.12 H new ATOM 0 HG13 ILE A 33 10.113 1.675 -8.939 1.00 75.12 H new ATOM 0 HG21 ILE A 33 13.283 0.813 -9.906 1.00 41.41 H new ATOM 0 HG22 ILE A 33 13.238 -0.729 -9.017 1.00 41.41 H new ATOM 0 HG23 ILE A 33 11.892 -0.282 -10.092 1.00 41.41 H new ATOM 0 HD11 ILE A 33 10.509 3.958 -8.157 1.00 43.22 H new ATOM 0 HD12 ILE A 33 10.641 2.805 -6.809 1.00 43.22 H new ATOM 0 HD13 ILE A 33 12.111 3.485 -7.546 1.00 43.22 H new ATOM 492 N ASN A 34 11.438 -1.412 -5.433 1.00 4.44 N ATOM 493 CA ASN A 34 12.167 -2.303 -4.537 1.00 71.33 C ATOM 494 C ASN A 34 11.376 -3.582 -4.282 1.00 71.13 C ATOM 495 O ASN A 34 11.949 -4.627 -3.971 1.00 72.32 O ATOM 496 CB ASN A 34 12.458 -1.598 -3.211 1.00 74.01 C ATOM 497 CG ASN A 34 13.867 -1.039 -3.150 1.00 14.11 C ATOM 498 OD1 ASN A 34 14.729 -1.575 -2.454 1.00 62.14 O ATOM 499 ND2 ASN A 34 14.105 0.043 -3.881 1.00 2.34 N ATOM 0 H ASN A 34 10.583 -1.020 -5.037 1.00 4.44 H new ATOM 0 HA ASN A 34 13.110 -2.568 -5.015 1.00 71.33 H new ATOM 0 HB2 ASN A 34 11.742 -0.788 -3.069 1.00 74.01 H new ATOM 0 HB3 ASN A 34 12.313 -2.300 -2.390 1.00 74.01 H new ATOM 0 HD21 ASN A 34 15.034 0.464 -3.881 1.00 2.34 H new ATOM 0 HD22 ASN A 34 13.359 0.453 -4.443 1.00 2.34 H new ATOM 506 N ARG A 35 10.057 -3.494 -4.417 1.00 23.42 N ATOM 507 CA ARG A 35 9.187 -4.642 -4.202 1.00 55.55 C ATOM 508 C ARG A 35 9.524 -5.771 -5.173 1.00 73.12 C ATOM 509 O ARG A 35 9.307 -6.945 -4.878 1.00 51.41 O ATOM 510 CB ARG A 35 7.721 -4.238 -4.363 1.00 72.44 C ATOM 511 CG ARG A 35 6.764 -5.070 -3.524 1.00 30.41 C ATOM 512 CD ARG A 35 5.394 -5.174 -4.181 1.00 43.25 C ATOM 513 NE ARG A 35 4.850 -3.863 -4.522 1.00 51.44 N ATOM 514 CZ ARG A 35 4.257 -3.062 -3.644 1.00 42.53 C ATOM 515 NH1 ARG A 35 4.134 -3.437 -2.378 1.00 11.35 N ATOM 516 NH2 ARG A 35 3.786 -1.884 -4.031 1.00 42.53 N ATOM 0 H ARG A 35 9.567 -2.637 -4.675 1.00 23.42 H new ATOM 0 HA ARG A 35 9.348 -5.000 -3.185 1.00 55.55 H new ATOM 0 HB2 ARG A 35 7.610 -3.188 -4.091 1.00 72.44 H new ATOM 0 HB3 ARG A 35 7.442 -4.327 -5.413 1.00 72.44 H new ATOM 0 HG2 ARG A 35 7.177 -6.068 -3.381 1.00 30.41 H new ATOM 0 HG3 ARG A 35 6.662 -4.623 -2.535 1.00 30.41 H new ATOM 0 HD2 ARG A 35 5.470 -5.781 -5.083 1.00 43.25 H new ATOM 0 HD3 ARG A 35 4.707 -5.688 -3.508 1.00 43.25 H new ATOM 0 HE ARG A 35 4.930 -3.545 -5.488 1.00 51.44 H new ATOM 0 HH11 ARG A 35 4.495 -4.342 -2.077 1.00 11.35 H new ATOM 0 HH12 ARG A 35 3.678 -2.820 -1.705 1.00 11.35 H new ATOM 0 HH21 ARG A 35 3.879 -1.592 -5.004 1.00 42.53 H new ATOM 0 HH22 ARG A 35 3.331 -1.270 -3.356 1.00 42.53 H new ATOM 530 N LYS A 36 10.056 -5.404 -6.335 1.00 51.04 N ATOM 531 CA LYS A 36 10.424 -6.381 -7.351 1.00 1.43 C ATOM 532 C LYS A 36 11.667 -7.161 -6.931 1.00 3.23 C ATOM 533 O LYS A 36 11.867 -8.302 -7.348 1.00 52.11 O ATOM 534 CB LYS A 36 10.675 -5.686 -8.691 1.00 14.04 C ATOM 535 CG LYS A 36 9.401 -5.345 -9.446 1.00 53.45 C ATOM 536 CD LYS A 36 9.046 -3.873 -9.305 1.00 42.21 C ATOM 537 CE LYS A 36 8.287 -3.364 -10.521 1.00 11.20 C ATOM 538 NZ LYS A 36 6.873 -3.033 -10.193 1.00 63.33 N ATOM 0 H LYS A 36 10.242 -4.435 -6.595 1.00 51.04 H new ATOM 0 HA LYS A 36 9.596 -7.081 -7.462 1.00 1.43 H new ATOM 0 HB2 LYS A 36 11.240 -4.770 -8.516 1.00 14.04 H new ATOM 0 HB3 LYS A 36 11.296 -6.330 -9.314 1.00 14.04 H new ATOM 0 HG2 LYS A 36 9.525 -5.591 -10.501 1.00 53.45 H new ATOM 0 HG3 LYS A 36 8.580 -5.956 -9.071 1.00 53.45 H new ATOM 0 HD2 LYS A 36 8.441 -3.728 -8.410 1.00 42.21 H new ATOM 0 HD3 LYS A 36 9.957 -3.289 -9.172 1.00 42.21 H new ATOM 0 HE2 LYS A 36 8.785 -2.478 -10.916 1.00 11.20 H new ATOM 0 HE3 LYS A 36 8.310 -4.120 -11.306 1.00 11.20 H new ATOM 0 HZ1 LYS A 36 6.390 -2.690 -11.047 1.00 63.33 H new ATOM 0 HZ2 LYS A 36 6.390 -3.884 -9.840 1.00 63.33 H new ATOM 0 HZ3 LYS A 36 6.850 -2.294 -9.462 1.00 63.33 H new ATOM 552 N LYS A 37 12.499 -6.537 -6.105 1.00 41.14 N ATOM 553 CA LYS A 37 13.721 -7.173 -5.625 1.00 22.34 C ATOM 554 C LYS A 37 14.651 -7.510 -6.787 1.00 21.43 C ATOM 555 O LYS A 37 14.645 -8.629 -7.295 1.00 0.14 O ATOM 556 CB LYS A 37 13.386 -8.443 -4.841 1.00 51.33 C ATOM 557 CG LYS A 37 14.439 -8.818 -3.811 1.00 3.24 C ATOM 558 CD LYS A 37 15.716 -9.309 -4.474 1.00 71.43 C ATOM 559 CE LYS A 37 16.602 -10.055 -3.488 1.00 51.13 C ATOM 560 NZ LYS A 37 17.649 -10.857 -4.181 1.00 3.41 N ATOM 0 H LYS A 37 12.350 -5.591 -5.753 1.00 41.14 H new ATOM 0 HA LYS A 37 14.231 -6.471 -4.965 1.00 22.34 H new ATOM 0 HB2 LYS A 37 12.429 -8.307 -4.337 1.00 51.33 H new ATOM 0 HB3 LYS A 37 13.263 -9.270 -5.540 1.00 51.33 H new ATOM 0 HG2 LYS A 37 14.662 -7.954 -3.185 1.00 3.24 H new ATOM 0 HG3 LYS A 37 14.047 -9.594 -3.154 1.00 3.24 H new ATOM 0 HD2 LYS A 37 15.466 -9.964 -5.308 1.00 71.43 H new ATOM 0 HD3 LYS A 37 16.262 -8.461 -4.887 1.00 71.43 H new ATOM 0 HE2 LYS A 37 17.077 -9.342 -2.815 1.00 51.13 H new ATOM 0 HE3 LYS A 37 15.988 -10.713 -2.873 1.00 51.13 H new ATOM 0 HZ1 LYS A 37 18.232 -11.350 -3.475 1.00 3.41 H new ATOM 0 HZ2 LYS A 37 17.196 -11.555 -4.805 1.00 3.41 H new ATOM 0 HZ3 LYS A 37 18.251 -10.226 -4.748 1.00 3.41 H new ATOM 574 N LYS A 38 15.450 -6.532 -7.201 1.00 31.43 N ATOM 575 CA LYS A 38 16.387 -6.725 -8.302 1.00 62.23 C ATOM 576 C LYS A 38 17.785 -6.247 -7.916 1.00 43.13 C ATOM 577 O LYS A 38 18.264 -5.228 -8.416 1.00 45.32 O ATOM 578 CB LYS A 38 15.906 -5.976 -9.546 1.00 4.41 C ATOM 579 CG LYS A 38 14.836 -6.716 -10.327 1.00 13.54 C ATOM 580 CD LYS A 38 15.431 -7.841 -11.160 1.00 4.11 C ATOM 581 CE LYS A 38 15.413 -7.504 -12.643 1.00 4.35 C ATOM 582 NZ LYS A 38 16.608 -6.709 -13.045 1.00 4.13 N ATOM 0 H LYS A 38 15.467 -5.598 -6.791 1.00 31.43 H new ATOM 0 HA LYS A 38 16.434 -7.791 -8.524 1.00 62.23 H new ATOM 0 HB2 LYS A 38 15.517 -5.003 -9.246 1.00 4.41 H new ATOM 0 HB3 LYS A 38 16.758 -5.791 -10.200 1.00 4.41 H new ATOM 0 HG2 LYS A 38 14.097 -7.124 -9.637 1.00 13.54 H new ATOM 0 HG3 LYS A 38 14.311 -6.018 -10.979 1.00 13.54 H new ATOM 0 HD2 LYS A 38 16.456 -8.029 -10.841 1.00 4.11 H new ATOM 0 HD3 LYS A 38 14.870 -8.759 -10.987 1.00 4.11 H new ATOM 0 HE2 LYS A 38 15.377 -8.425 -13.225 1.00 4.35 H new ATOM 0 HE3 LYS A 38 14.508 -6.943 -12.877 1.00 4.35 H new ATOM 0 HZ1 LYS A 38 16.559 -6.499 -14.062 1.00 4.13 H new ATOM 0 HZ2 LYS A 38 16.629 -5.818 -12.508 1.00 4.13 H new ATOM 0 HZ3 LYS A 38 17.471 -7.254 -12.845 1.00 4.13 H new ATOM 596 N HIS A 39 18.434 -6.989 -7.025 1.00 14.25 N ATOM 597 CA HIS A 39 19.778 -6.641 -6.574 1.00 14.42 C ATOM 598 C HIS A 39 19.826 -5.201 -6.073 1.00 2.12 C ATOM 599 O HIS A 39 18.792 -4.553 -5.914 1.00 15.10 O ATOM 600 CB HIS A 39 20.784 -6.836 -7.707 1.00 20.22 C ATOM 601 CG HIS A 39 22.184 -7.072 -7.232 1.00 73.52 C ATOM 602 ND1 HIS A 39 22.479 -7.760 -6.073 1.00 52.02 N ATOM 603 CD2 HIS A 39 23.375 -6.711 -7.766 1.00 54.31 C ATOM 604 CE1 HIS A 39 23.790 -7.808 -5.913 1.00 21.33 C ATOM 605 NE2 HIS A 39 24.356 -7.181 -6.927 1.00 22.03 N ATOM 0 H HIS A 39 18.052 -7.834 -6.601 1.00 14.25 H new ATOM 0 HA HIS A 39 20.042 -7.302 -5.748 1.00 14.42 H new ATOM 0 HB2 HIS A 39 20.470 -7.681 -8.319 1.00 20.22 H new ATOM 0 HB3 HIS A 39 20.771 -5.955 -8.349 1.00 20.22 H new ATOM 0 HD2 HIS A 39 23.526 -6.157 -8.681 1.00 54.31 H new ATOM 0 HE1 HIS A 39 24.310 -8.280 -5.092 1.00 21.33 H new ATOM 0 HE2 HIS A 39 25.360 -7.064 -7.065 1.00 22.03 H new TER 614 HIS A 39