USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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 1 SER N :NH3+ 142:sc= 0.804 (180deg=0.0113) USER MOD Set 1.2: A 4 SER OG : rot -170:sc= 0.432 USER MOD Single : A 1 SER OG : rot 180:sc= 0.00412 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -0.304 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -140:sc= -0.374 (180deg=-0.795) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0214 K(o=-0.021,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.070 -8.131 -3.665 1.00 53.13 N ATOM 2 CA SER A 1 12.572 -7.453 -2.476 1.00 52.31 C ATOM 3 C SER A 1 11.970 -6.056 -2.352 1.00 63.14 C ATOM 4 O SER A 1 12.173 -5.202 -3.216 1.00 24.52 O ATOM 5 CB SER A 1 14.098 -7.361 -2.522 1.00 3.32 C ATOM 6 OG SER A 1 14.651 -8.428 -3.272 1.00 23.32 O ATOM 0 H1 SER A 1 12.836 -8.686 -4.097 1.00 53.13 H new ATOM 0 H2 SER A 1 11.290 -8.765 -3.400 1.00 53.13 H new ATOM 0 H3 SER A 1 11.726 -7.426 -4.348 1.00 53.13 H new ATOM 0 HA SER A 1 12.276 -8.036 -1.603 1.00 52.31 H new ATOM 0 HB2 SER A 1 14.395 -6.410 -2.964 1.00 3.32 H new ATOM 0 HB3 SER A 1 14.497 -7.380 -1.508 1.00 3.32 H new ATOM 0 HG SER A 1 15.627 -8.345 -3.288 1.00 23.32 H new ATOM 12 N TRP A 2 11.230 -5.832 -1.273 1.00 54.32 N ATOM 13 CA TRP A 2 10.598 -4.539 -1.036 1.00 13.24 C ATOM 14 C TRP A 2 9.762 -4.112 -2.237 1.00 63.04 C ATOM 15 O TRP A 2 10.160 -3.231 -3.001 1.00 73.01 O ATOM 16 CB TRP A 2 11.657 -3.478 -0.733 1.00 24.11 C ATOM 17 CG TRP A 2 12.472 -3.783 0.488 1.00 73.32 C ATOM 18 CD1 TRP A 2 13.834 -3.815 0.577 1.00 21.22 C ATOM 19 CD2 TRP A 2 11.974 -4.101 1.792 1.00 24.41 C ATOM 20 NE1 TRP A 2 14.214 -4.134 1.859 1.00 73.12 N ATOM 21 CE2 TRP A 2 13.092 -4.314 2.624 1.00 55.35 C ATOM 22 CE3 TRP A 2 10.695 -4.226 2.339 1.00 15.42 C ATOM 23 CZ2 TRP A 2 12.965 -4.644 3.970 1.00 12.01 C ATOM 24 CZ3 TRP A 2 10.570 -4.554 3.676 1.00 44.32 C ATOM 25 CH2 TRP A 2 11.700 -4.759 4.479 1.00 32.13 C ATOM 0 H TRP A 2 11.053 -6.528 -0.549 1.00 54.32 H new ATOM 0 HA TRP A 2 9.937 -4.639 -0.175 1.00 13.24 H new ATOM 0 HB2 TRP A 2 12.323 -3.384 -1.591 1.00 24.11 H new ATOM 0 HB3 TRP A 2 11.167 -2.513 -0.602 1.00 24.11 H new ATOM 0 HD1 TRP A 2 14.513 -3.619 -0.240 1.00 21.22 H new ATOM 0 HE1 TRP A 2 15.176 -4.222 2.187 1.00 73.12 H new ATOM 0 HE3 TRP A 2 9.819 -4.069 1.728 1.00 15.42 H new ATOM 0 HZ2 TRP A 2 13.834 -4.804 4.591 1.00 12.01 H new ATOM 0 HZ3 TRP A 2 9.586 -4.654 4.109 1.00 44.32 H new ATOM 0 HH2 TRP A 2 11.570 -5.013 5.521 1.00 32.13 H new ATOM 36 N LEU A 3 8.604 -4.741 -2.400 1.00 55.12 N ATOM 37 CA LEU A 3 7.711 -4.425 -3.510 1.00 62.53 C ATOM 38 C LEU A 3 8.372 -4.744 -4.848 1.00 31.34 C ATOM 39 O LEU A 3 9.097 -3.921 -5.405 1.00 40.51 O ATOM 40 CB LEU A 3 7.311 -2.950 -3.465 1.00 51.23 C ATOM 41 CG LEU A 3 5.914 -2.617 -3.991 1.00 43.24 C ATOM 42 CD1 LEU A 3 4.866 -2.871 -2.920 1.00 34.01 C ATOM 43 CD2 LEU A 3 5.854 -1.173 -4.467 1.00 41.43 C ATOM 0 H LEU A 3 8.261 -5.473 -1.778 1.00 55.12 H new ATOM 0 HA LEU A 3 6.817 -5.040 -3.411 1.00 62.53 H new ATOM 0 HB2 LEU A 3 7.380 -2.607 -2.433 1.00 51.23 H new ATOM 0 HB3 LEU A 3 8.040 -2.379 -4.040 1.00 51.23 H new ATOM 0 HG LEU A 3 5.701 -3.267 -4.839 1.00 43.24 H new ATOM 0 HD11 LEU A 3 3.878 -2.628 -3.312 1.00 34.01 H new ATOM 0 HD12 LEU A 3 4.892 -3.921 -2.627 1.00 34.01 H new ATOM 0 HD13 LEU A 3 5.075 -2.246 -2.051 1.00 34.01 H new ATOM 0 HD21 LEU A 3 4.853 -0.953 -4.838 1.00 41.43 H new ATOM 0 HD22 LEU A 3 6.088 -0.506 -3.637 1.00 41.43 H new ATOM 0 HD23 LEU A 3 6.578 -1.023 -5.268 1.00 41.43 H new ATOM 55 N SER A 4 8.114 -5.944 -5.358 1.00 24.41 N ATOM 56 CA SER A 4 8.685 -6.373 -6.629 1.00 44.14 C ATOM 57 C SER A 4 7.594 -6.563 -7.679 1.00 1.45 C ATOM 58 O SER A 4 7.261 -7.689 -8.048 1.00 54.44 O ATOM 59 CB SER A 4 9.467 -7.676 -6.448 1.00 53.25 C ATOM 60 OG SER A 4 10.830 -7.417 -6.159 1.00 34.11 O ATOM 0 H SER A 4 7.513 -6.636 -4.910 1.00 24.41 H new ATOM 0 HA SER A 4 9.365 -5.594 -6.974 1.00 44.14 H new ATOM 0 HB2 SER A 4 9.025 -8.260 -5.640 1.00 53.25 H new ATOM 0 HB3 SER A 4 9.392 -8.278 -7.354 1.00 53.25 H new ATOM 0 HG SER A 4 11.339 -8.254 -6.204 1.00 34.11 H new ATOM 66 N LYS A 5 7.041 -5.452 -8.155 1.00 33.53 N ATOM 67 CA LYS A 5 5.988 -5.493 -9.162 1.00 74.33 C ATOM 68 C LYS A 5 6.537 -5.130 -10.538 1.00 55.32 C ATOM 69 O LYS A 5 6.975 -4.001 -10.766 1.00 35.35 O ATOM 70 CB LYS A 5 4.854 -4.537 -8.784 1.00 45.54 C ATOM 71 CG LYS A 5 3.552 -5.240 -8.445 1.00 72.25 C ATOM 72 CD LYS A 5 3.494 -5.631 -6.978 1.00 43.41 C ATOM 73 CE LYS A 5 2.781 -6.959 -6.782 1.00 74.45 C ATOM 74 NZ LYS A 5 2.317 -7.139 -5.379 1.00 4.24 N ATOM 0 H LYS A 5 7.305 -4.512 -7.859 1.00 33.53 H new ATOM 0 HA LYS A 5 5.598 -6.510 -9.203 1.00 74.33 H new ATOM 0 HB2 LYS A 5 5.166 -3.937 -7.929 1.00 45.54 H new ATOM 0 HB3 LYS A 5 4.680 -3.848 -9.611 1.00 45.54 H new ATOM 0 HG2 LYS A 5 2.712 -4.586 -8.682 1.00 72.25 H new ATOM 0 HG3 LYS A 5 3.447 -6.131 -9.064 1.00 72.25 H new ATOM 0 HD2 LYS A 5 4.506 -5.698 -6.578 1.00 43.41 H new ATOM 0 HD3 LYS A 5 2.979 -4.854 -6.414 1.00 43.41 H new ATOM 0 HE2 LYS A 5 1.927 -7.015 -7.457 1.00 74.45 H new ATOM 0 HE3 LYS A 5 3.453 -7.775 -7.050 1.00 74.45 H new ATOM 0 HZ1 LYS A 5 1.836 -8.057 -5.287 1.00 4.24 H new ATOM 0 HZ2 LYS A 5 3.134 -7.111 -4.737 1.00 4.24 H new ATOM 0 HZ3 LYS A 5 1.656 -6.375 -5.131 1.00 4.24 H new ATOM 88 N THR A 6 6.509 -6.092 -11.455 1.00 21.33 N ATOM 89 CA THR A 6 7.003 -5.873 -12.808 1.00 64.41 C ATOM 90 C THR A 6 6.082 -4.941 -13.586 1.00 72.10 C ATOM 91 O THR A 6 5.140 -4.377 -13.029 1.00 61.44 O ATOM 92 CB THR A 6 7.141 -7.201 -13.578 1.00 13.34 C ATOM 93 OG1 THR A 6 5.845 -7.742 -13.857 1.00 14.44 O ATOM 94 CG2 THR A 6 7.955 -8.207 -12.779 1.00 71.51 C ATOM 0 H THR A 6 6.149 -7.031 -11.285 1.00 21.33 H new ATOM 0 HA THR A 6 7.986 -5.412 -12.714 1.00 64.41 H new ATOM 0 HB THR A 6 7.660 -7.000 -14.515 1.00 13.34 H new ATOM 0 HG1 THR A 6 5.925 -8.700 -14.049 1.00 14.44 H new ATOM 0 HG21 THR A 6 8.039 -9.136 -13.342 1.00 71.51 H new ATOM 0 HG22 THR A 6 8.951 -7.804 -12.593 1.00 71.51 H new ATOM 0 HG23 THR A 6 7.460 -8.403 -11.828 1.00 71.51 H new ATOM 102 N ALA A 7 6.359 -4.784 -14.876 1.00 51.23 N ATOM 103 CA ALA A 7 5.552 -3.922 -15.731 1.00 44.32 C ATOM 104 C ALA A 7 4.904 -4.718 -16.859 1.00 1.14 C ATOM 105 O ALA A 7 4.496 -4.156 -17.875 1.00 43.22 O ATOM 106 CB ALA A 7 6.404 -2.796 -16.299 1.00 61.25 C ATOM 0 H ALA A 7 7.136 -5.242 -15.352 1.00 51.23 H new ATOM 0 HA ALA A 7 4.757 -3.491 -15.123 1.00 44.32 H new ATOM 0 HB1 ALA A 7 5.789 -2.160 -16.936 1.00 61.25 H new ATOM 0 HB2 ALA A 7 6.815 -2.203 -15.482 1.00 61.25 H new ATOM 0 HB3 ALA A 7 7.219 -3.218 -16.887 1.00 61.25 H new ATOM 112 N LYS A 8 4.812 -6.030 -16.673 1.00 24.42 N ATOM 113 CA LYS A 8 4.213 -6.905 -17.673 1.00 61.35 C ATOM 114 C LYS A 8 2.808 -6.435 -18.036 1.00 32.34 C ATOM 115 O LYS A 8 2.310 -6.715 -19.127 1.00 3.44 O ATOM 116 CB LYS A 8 4.164 -8.345 -17.158 1.00 33.31 C ATOM 117 CG LYS A 8 5.534 -8.941 -16.884 1.00 51.41 C ATOM 118 CD LYS A 8 5.429 -10.359 -16.348 1.00 51.42 C ATOM 119 CE LYS A 8 6.790 -10.903 -15.942 1.00 72.32 C ATOM 120 NZ LYS A 8 6.753 -12.375 -15.716 1.00 43.32 N ATOM 0 H LYS A 8 5.145 -6.511 -15.838 1.00 24.42 H new ATOM 0 HA LYS A 8 4.832 -6.868 -18.569 1.00 61.35 H new ATOM 0 HB2 LYS A 8 3.575 -8.374 -16.242 1.00 33.31 H new ATOM 0 HB3 LYS A 8 3.647 -8.966 -17.889 1.00 33.31 H new ATOM 0 HG2 LYS A 8 6.122 -8.941 -17.802 1.00 51.41 H new ATOM 0 HG3 LYS A 8 6.066 -8.318 -16.165 1.00 51.41 H new ATOM 0 HD2 LYS A 8 4.758 -10.376 -15.489 1.00 51.42 H new ATOM 0 HD3 LYS A 8 4.990 -11.005 -17.108 1.00 51.42 H new ATOM 0 HE2 LYS A 8 7.520 -10.673 -16.718 1.00 72.32 H new ATOM 0 HE3 LYS A 8 7.124 -10.404 -15.032 1.00 72.32 H new ATOM 0 HZ1 LYS A 8 7.699 -12.708 -15.441 1.00 43.32 H new ATOM 0 HZ2 LYS A 8 6.075 -12.593 -14.958 1.00 43.32 H new ATOM 0 HZ3 LYS A 8 6.459 -12.853 -16.591 1.00 43.32 H new ATOM 134 N LYS A 9 2.173 -5.719 -17.114 1.00 53.12 N ATOM 135 CA LYS A 9 0.826 -5.207 -17.337 1.00 33.13 C ATOM 136 C LYS A 9 0.340 -4.410 -16.130 1.00 63.10 C ATOM 137 O LYS A 9 -0.817 -4.523 -15.723 1.00 63.30 O ATOM 138 CB LYS A 9 -0.140 -6.360 -17.622 1.00 5.05 C ATOM 139 CG LYS A 9 -0.014 -7.514 -16.643 1.00 21.44 C ATOM 140 CD LYS A 9 0.475 -8.778 -17.330 1.00 74.24 C ATOM 141 CE LYS A 9 -0.667 -9.523 -18.005 1.00 14.23 C ATOM 142 NZ LYS A 9 -1.087 -10.719 -17.224 1.00 33.14 N ATOM 0 H LYS A 9 2.570 -5.480 -16.205 1.00 53.12 H new ATOM 0 HA LYS A 9 0.855 -4.543 -18.201 1.00 33.13 H new ATOM 0 HB2 LYS A 9 -1.162 -5.982 -17.596 1.00 5.05 H new ATOM 0 HB3 LYS A 9 0.037 -6.730 -18.632 1.00 5.05 H new ATOM 0 HG2 LYS A 9 0.677 -7.242 -15.845 1.00 21.44 H new ATOM 0 HG3 LYS A 9 -0.981 -7.703 -16.176 1.00 21.44 H new ATOM 0 HD2 LYS A 9 1.232 -8.521 -18.071 1.00 74.24 H new ATOM 0 HD3 LYS A 9 0.954 -9.429 -16.598 1.00 74.24 H new ATOM 0 HE2 LYS A 9 -1.517 -8.852 -18.126 1.00 14.23 H new ATOM 0 HE3 LYS A 9 -0.359 -9.831 -19.004 1.00 14.23 H new ATOM 0 HZ1 LYS A 9 -1.867 -11.199 -17.717 1.00 33.14 H new ATOM 0 HZ2 LYS A 9 -0.283 -11.372 -17.130 1.00 33.14 H new ATOM 0 HZ3 LYS A 9 -1.405 -10.423 -16.279 1.00 33.14 H new ATOM 156 N LEU A 10 1.230 -3.604 -15.563 1.00 4.43 N ATOM 157 CA LEU A 10 0.892 -2.786 -14.403 1.00 1.11 C ATOM 158 C LEU A 10 1.982 -1.754 -14.127 1.00 74.54 C ATOM 159 O LEU A 10 2.724 -1.868 -13.153 1.00 23.11 O ATOM 160 CB LEU A 10 0.689 -3.671 -13.172 1.00 52.00 C ATOM 161 CG LEU A 10 1.727 -4.773 -12.959 1.00 72.41 C ATOM 162 CD1 LEU A 10 1.980 -4.989 -11.475 1.00 42.41 C ATOM 163 CD2 LEU A 10 1.273 -6.068 -13.618 1.00 13.13 C ATOM 0 H LEU A 10 2.191 -3.499 -15.887 1.00 4.43 H new ATOM 0 HA LEU A 10 -0.036 -2.258 -14.621 1.00 1.11 H new ATOM 0 HB2 LEU A 10 0.679 -3.033 -12.288 1.00 52.00 H new ATOM 0 HB3 LEU A 10 -0.295 -4.135 -13.241 1.00 52.00 H new ATOM 0 HG LEU A 10 2.662 -4.460 -13.424 1.00 72.41 H new ATOM 0 HD11 LEU A 10 2.721 -5.777 -11.343 1.00 42.41 H new ATOM 0 HD12 LEU A 10 2.350 -4.065 -11.031 1.00 42.41 H new ATOM 0 HD13 LEU A 10 1.050 -5.280 -10.986 1.00 42.41 H new ATOM 0 HD21 LEU A 10 2.024 -6.841 -13.456 1.00 13.13 H new ATOM 0 HD22 LEU A 10 0.326 -6.385 -13.182 1.00 13.13 H new ATOM 0 HD23 LEU A 10 1.144 -5.906 -14.688 1.00 13.13 H new ATOM 175 N GLU A 11 2.069 -0.748 -14.991 1.00 53.14 N ATOM 176 CA GLU A 11 3.067 0.304 -14.839 1.00 52.23 C ATOM 177 C GLU A 11 2.950 1.331 -15.962 1.00 65.13 C ATOM 178 O GLU A 11 3.954 1.850 -16.449 1.00 12.42 O ATOM 179 CB GLU A 11 4.474 -0.296 -14.826 1.00 4.54 C ATOM 180 CG GLU A 11 5.381 0.303 -13.763 1.00 51.44 C ATOM 181 CD GLU A 11 6.824 -0.136 -13.913 1.00 24.32 C ATOM 182 OE1 GLU A 11 7.401 0.083 -14.999 1.00 22.13 O ATOM 183 OE2 GLU A 11 7.377 -0.699 -12.945 1.00 31.40 O ATOM 0 H GLU A 11 1.461 -0.639 -15.803 1.00 53.14 H new ATOM 0 HA GLU A 11 2.886 0.808 -13.889 1.00 52.23 H new ATOM 0 HB2 GLU A 11 4.400 -1.371 -14.665 1.00 4.54 H new ATOM 0 HB3 GLU A 11 4.931 -0.151 -15.805 1.00 4.54 H new ATOM 0 HG2 GLU A 11 5.329 1.390 -13.817 1.00 51.44 H new ATOM 0 HG3 GLU A 11 5.018 0.015 -12.776 1.00 51.44 H new ATOM 190 N ASN A 12 1.718 1.617 -16.369 1.00 11.42 N ATOM 191 CA ASN A 12 1.469 2.581 -17.435 1.00 64.22 C ATOM 192 C ASN A 12 2.040 3.949 -17.076 1.00 3.21 C ATOM 193 O ASN A 12 2.376 4.743 -17.955 1.00 2.25 O ATOM 194 CB ASN A 12 -0.032 2.697 -17.706 1.00 10.21 C ATOM 195 CG ASN A 12 -0.549 1.577 -18.587 1.00 72.50 C ATOM 196 OD1 ASN A 12 -0.602 1.707 -19.810 1.00 1.40 O ATOM 197 ND2 ASN A 12 -0.934 0.467 -17.968 1.00 34.15 N ATOM 0 H ASN A 12 0.876 1.195 -15.977 1.00 11.42 H new ATOM 0 HA ASN A 12 1.967 2.225 -18.337 1.00 64.22 H new ATOM 0 HB2 ASN A 12 -0.571 2.689 -16.759 1.00 10.21 H new ATOM 0 HB3 ASN A 12 -0.239 3.655 -18.182 1.00 10.21 H new ATOM 0 HD21 ASN A 12 -1.291 -0.321 -18.509 1.00 34.15 H new ATOM 0 HD22 ASN A 12 -0.873 0.402 -16.952 1.00 34.15 H new ATOM 204 N SER A 13 2.148 4.217 -15.778 1.00 53.55 N ATOM 205 CA SER A 13 2.675 5.491 -15.302 1.00 70.13 C ATOM 206 C SER A 13 2.870 5.466 -13.789 1.00 41.54 C ATOM 207 O SER A 13 2.765 6.495 -13.122 1.00 54.23 O ATOM 208 CB SER A 13 1.733 6.633 -15.688 1.00 43.21 C ATOM 209 OG SER A 13 0.417 6.389 -15.223 1.00 23.43 O ATOM 0 H SER A 13 1.878 3.569 -15.038 1.00 53.55 H new ATOM 0 HA SER A 13 3.644 5.655 -15.773 1.00 70.13 H new ATOM 0 HB2 SER A 13 2.102 7.570 -15.270 1.00 43.21 H new ATOM 0 HB3 SER A 13 1.723 6.750 -16.772 1.00 43.21 H new ATOM 0 HG SER A 13 -0.165 7.134 -15.481 1.00 23.43 H new ATOM 215 N ALA A 14 3.155 4.284 -13.255 1.00 22.50 N ATOM 216 CA ALA A 14 3.367 4.124 -11.822 1.00 22.13 C ATOM 217 C ALA A 14 4.845 3.921 -11.505 1.00 32.44 C ATOM 218 O ALA A 14 5.202 3.496 -10.406 1.00 21.43 O ATOM 219 CB ALA A 14 2.547 2.957 -11.294 1.00 34.44 C ATOM 0 H ALA A 14 3.245 3.422 -13.793 1.00 22.50 H new ATOM 0 HA ALA A 14 3.038 5.038 -11.327 1.00 22.13 H new ATOM 0 HB1 ALA A 14 2.715 2.849 -10.222 1.00 34.44 H new ATOM 0 HB2 ALA A 14 1.489 3.143 -11.478 1.00 34.44 H new ATOM 0 HB3 ALA A 14 2.848 2.041 -11.802 1.00 34.44 H new ATOM 225 N LYS A 15 5.701 4.226 -12.474 1.00 54.00 N ATOM 226 CA LYS A 15 7.141 4.078 -12.299 1.00 35.30 C ATOM 227 C LYS A 15 7.837 5.434 -12.347 1.00 61.23 C ATOM 228 O LYS A 15 8.991 5.566 -11.940 1.00 24.43 O ATOM 229 CB LYS A 15 7.714 3.159 -13.380 1.00 25.11 C ATOM 230 CG LYS A 15 7.025 3.298 -14.726 1.00 15.22 C ATOM 231 CD LYS A 15 7.416 4.591 -15.422 1.00 64.42 C ATOM 232 CE LYS A 15 6.193 5.393 -15.838 1.00 11.14 C ATOM 233 NZ LYS A 15 6.505 6.353 -16.933 1.00 34.32 N ATOM 0 H LYS A 15 5.422 4.578 -13.390 1.00 54.00 H new ATOM 0 HA LYS A 15 7.320 3.633 -11.320 1.00 35.30 H new ATOM 0 HB2 LYS A 15 8.776 3.373 -13.501 1.00 25.11 H new ATOM 0 HB3 LYS A 15 7.634 2.125 -13.045 1.00 25.11 H new ATOM 0 HG2 LYS A 15 7.286 2.450 -15.359 1.00 15.22 H new ATOM 0 HG3 LYS A 15 5.944 3.271 -14.587 1.00 15.22 H new ATOM 0 HD2 LYS A 15 8.036 5.191 -14.756 1.00 64.42 H new ATOM 0 HD3 LYS A 15 8.020 4.364 -16.301 1.00 64.42 H new ATOM 0 HE2 LYS A 15 5.407 4.713 -16.165 1.00 11.14 H new ATOM 0 HE3 LYS A 15 5.806 5.938 -14.977 1.00 11.14 H new ATOM 0 HZ1 LYS A 15 6.007 7.250 -16.761 1.00 34.32 H new ATOM 0 HZ2 LYS A 15 7.530 6.526 -16.961 1.00 34.32 H new ATOM 0 HZ3 LYS A 15 6.196 5.955 -17.843 1.00 34.32 H new ATOM 247 N LYS A 16 7.128 6.440 -12.847 1.00 1.52 N ATOM 248 CA LYS A 16 7.676 7.788 -12.946 1.00 64.11 C ATOM 249 C LYS A 16 7.245 8.640 -11.757 1.00 32.12 C ATOM 250 O LYS A 16 7.890 9.635 -11.428 1.00 3.25 O ATOM 251 CB LYS A 16 7.226 8.449 -14.251 1.00 3.02 C ATOM 252 CG LYS A 16 8.376 8.954 -15.105 1.00 1.10 C ATOM 253 CD LYS A 16 9.321 7.828 -15.490 1.00 4.43 C ATOM 254 CE LYS A 16 10.749 8.128 -15.059 1.00 61.21 C ATOM 255 NZ LYS A 16 11.738 7.714 -16.092 1.00 44.24 N ATOM 0 H LYS A 16 6.172 6.348 -13.190 1.00 1.52 H new ATOM 0 HA LYS A 16 8.763 7.712 -12.940 1.00 64.11 H new ATOM 0 HB2 LYS A 16 6.643 7.732 -14.829 1.00 3.02 H new ATOM 0 HB3 LYS A 16 6.565 9.283 -14.017 1.00 3.02 H new ATOM 0 HG2 LYS A 16 7.982 9.424 -16.006 1.00 1.10 H new ATOM 0 HG3 LYS A 16 8.926 9.721 -14.560 1.00 1.10 H new ATOM 0 HD2 LYS A 16 8.988 6.898 -15.029 1.00 4.43 H new ATOM 0 HD3 LYS A 16 9.289 7.678 -16.569 1.00 4.43 H new ATOM 0 HE2 LYS A 16 10.853 9.195 -14.864 1.00 61.21 H new ATOM 0 HE3 LYS A 16 10.962 7.611 -14.124 1.00 61.21 H new ATOM 0 HZ1 LYS A 16 12.699 7.935 -15.761 1.00 44.24 H new ATOM 0 HZ2 LYS A 16 11.657 6.691 -16.260 1.00 44.24 H new ATOM 0 HZ3 LYS A 16 11.550 8.226 -16.977 1.00 44.24 H new ATOM 269 N ARG A 17 6.151 8.242 -11.115 1.00 71.15 N ATOM 270 CA ARG A 17 5.634 8.969 -9.963 1.00 11.24 C ATOM 271 C ARG A 17 6.317 8.509 -8.678 1.00 61.32 C ATOM 272 O ARG A 17 6.439 9.273 -7.720 1.00 60.22 O ATOM 273 CB ARG A 17 4.121 8.774 -9.846 1.00 41.32 C ATOM 274 CG ARG A 17 3.725 7.478 -9.158 1.00 1.54 C ATOM 275 CD ARG A 17 2.296 7.083 -9.495 1.00 21.33 C ATOM 276 NE ARG A 17 1.395 7.267 -8.360 1.00 60.22 N ATOM 277 CZ ARG A 17 0.835 8.430 -8.048 1.00 3.25 C ATOM 278 NH1 ARG A 17 1.082 9.507 -8.781 1.00 25.12 N ATOM 279 NH2 ARG A 17 0.026 8.518 -7.000 1.00 0.23 N ATOM 0 H ARG A 17 5.606 7.420 -11.374 1.00 71.15 H new ATOM 0 HA ARG A 17 5.847 10.028 -10.109 1.00 11.24 H new ATOM 0 HB2 ARG A 17 3.697 9.613 -9.294 1.00 41.32 H new ATOM 0 HB3 ARG A 17 3.682 8.795 -10.844 1.00 41.32 H new ATOM 0 HG2 ARG A 17 4.405 6.682 -9.461 1.00 1.54 H new ATOM 0 HG3 ARG A 17 3.827 7.592 -8.079 1.00 1.54 H new ATOM 0 HD2 ARG A 17 1.944 7.679 -10.337 1.00 21.33 H new ATOM 0 HD3 ARG A 17 2.273 6.040 -9.811 1.00 21.33 H new ATOM 0 HE ARG A 17 1.185 6.458 -7.775 1.00 60.22 H new ATOM 0 HH11 ARG A 17 1.704 9.444 -9.587 1.00 25.12 H new ATOM 0 HH12 ARG A 17 0.650 10.399 -8.539 1.00 25.12 H new ATOM 0 HH21 ARG A 17 -0.166 7.692 -6.433 1.00 0.23 H new ATOM 0 HH22 ARG A 17 -0.404 9.412 -6.761 1.00 0.23 H new ATOM 293 N ILE A 18 6.760 7.256 -8.666 1.00 51.12 N ATOM 294 CA ILE A 18 7.431 6.695 -7.500 1.00 71.33 C ATOM 295 C ILE A 18 8.926 6.992 -7.530 1.00 62.15 C ATOM 296 O ILE A 18 9.572 7.089 -6.487 1.00 35.43 O ATOM 297 CB ILE A 18 7.223 5.171 -7.411 1.00 4.35 C ATOM 298 CG1 ILE A 18 7.978 4.465 -8.538 1.00 71.55 C ATOM 299 CG2 ILE A 18 5.741 4.835 -7.465 1.00 73.55 C ATOM 300 CD1 ILE A 18 7.811 2.961 -8.528 1.00 3.14 C ATOM 0 H ILE A 18 6.666 6.611 -9.450 1.00 51.12 H new ATOM 0 HA ILE A 18 6.987 7.166 -6.623 1.00 71.33 H new ATOM 0 HB ILE A 18 7.620 4.819 -6.459 1.00 4.35 H new ATOM 0 HG12 ILE A 18 7.632 4.854 -9.496 1.00 71.55 H new ATOM 0 HG13 ILE A 18 9.038 4.705 -8.460 1.00 71.55 H new ATOM 0 HG21 ILE A 18 5.610 3.755 -7.401 1.00 73.55 H new ATOM 0 HG22 ILE A 18 5.229 5.313 -6.630 1.00 73.55 H new ATOM 0 HG23 ILE A 18 5.320 5.197 -8.403 1.00 73.55 H new ATOM 0 HD11 ILE A 18 8.374 2.527 -9.355 1.00 3.14 H new ATOM 0 HD12 ILE A 18 8.183 2.560 -7.585 1.00 3.14 H new ATOM 0 HD13 ILE A 18 6.756 2.711 -8.637 1.00 3.14 H new ATOM 312 N SER A 19 9.471 7.137 -8.734 1.00 51.52 N ATOM 313 CA SER A 19 10.891 7.422 -8.901 1.00 43.11 C ATOM 314 C SER A 19 11.248 8.778 -8.299 1.00 61.12 C ATOM 315 O SER A 19 12.421 9.086 -8.089 1.00 72.14 O ATOM 316 CB SER A 19 11.268 7.395 -10.384 1.00 33.33 C ATOM 317 OG SER A 19 10.535 8.363 -11.114 1.00 3.41 O ATOM 0 H SER A 19 8.950 7.062 -9.608 1.00 51.52 H new ATOM 0 HA SER A 19 11.455 6.651 -8.376 1.00 43.11 H new ATOM 0 HB2 SER A 19 12.336 7.583 -10.494 1.00 33.33 H new ATOM 0 HB3 SER A 19 11.075 6.403 -10.793 1.00 33.33 H new ATOM 0 HG SER A 19 10.795 8.327 -12.058 1.00 3.41 H new ATOM 323 N GLU A 20 10.227 9.583 -8.024 1.00 51.41 N ATOM 324 CA GLU A 20 10.433 10.907 -7.447 1.00 73.31 C ATOM 325 C GLU A 20 10.540 10.827 -5.927 1.00 62.30 C ATOM 326 O GLU A 20 11.391 11.475 -5.319 1.00 71.10 O ATOM 327 CB GLU A 20 9.287 11.842 -7.840 1.00 4.32 C ATOM 328 CG GLU A 20 9.751 13.223 -8.274 1.00 32.22 C ATOM 329 CD GLU A 20 8.647 14.260 -8.197 1.00 60.40 C ATOM 330 OE1 GLU A 20 7.846 14.202 -7.241 1.00 12.54 O ATOM 331 OE2 GLU A 20 8.584 15.127 -9.093 1.00 10.44 O ATOM 0 H GLU A 20 9.250 9.342 -8.191 1.00 51.41 H new ATOM 0 HA GLU A 20 11.369 11.305 -7.839 1.00 73.31 H new ATOM 0 HB2 GLU A 20 8.720 11.387 -8.652 1.00 4.32 H new ATOM 0 HB3 GLU A 20 8.607 11.945 -6.994 1.00 4.32 H new ATOM 0 HG2 GLU A 20 10.584 13.537 -7.645 1.00 32.22 H new ATOM 0 HG3 GLU A 20 10.126 13.172 -9.296 1.00 32.22 H new ATOM 338 N GLY A 21 9.670 10.026 -5.319 1.00 52.22 N ATOM 339 CA GLY A 21 9.683 9.876 -3.876 1.00 14.12 C ATOM 340 C GLY A 21 10.711 8.866 -3.407 1.00 72.20 C ATOM 341 O GLY A 21 11.322 9.036 -2.352 1.00 11.53 O ATOM 0 H GLY A 21 8.957 9.478 -5.800 1.00 52.22 H new ATOM 0 HA2 GLY A 21 9.891 10.842 -3.415 1.00 14.12 H new ATOM 0 HA3 GLY A 21 8.694 9.567 -3.537 1.00 14.12 H new ATOM 345 N ILE A 22 10.901 7.810 -4.191 1.00 42.44 N ATOM 346 CA ILE A 22 11.862 6.769 -3.850 1.00 21.11 C ATOM 347 C ILE A 22 13.292 7.240 -4.090 1.00 43.05 C ATOM 348 O ILE A 22 14.240 6.691 -3.529 1.00 40.15 O ATOM 349 CB ILE A 22 11.613 5.485 -4.663 1.00 30.32 C ATOM 350 CG1 ILE A 22 12.292 4.290 -3.991 1.00 22.34 C ATOM 351 CG2 ILE A 22 12.117 5.654 -6.088 1.00 53.23 C ATOM 352 CD1 ILE A 22 12.086 2.985 -4.727 1.00 64.32 C ATOM 0 H ILE A 22 10.402 7.653 -5.067 1.00 42.44 H new ATOM 0 HA ILE A 22 11.727 6.551 -2.791 1.00 21.11 H new ATOM 0 HB ILE A 22 10.540 5.297 -4.698 1.00 30.32 H new ATOM 0 HG12 ILE A 22 13.361 4.488 -3.911 1.00 22.34 H new ATOM 0 HG13 ILE A 22 11.910 4.189 -2.975 1.00 22.34 H new ATOM 0 HG21 ILE A 22 11.934 4.738 -6.650 1.00 53.23 H new ATOM 0 HG22 ILE A 22 11.592 6.483 -6.564 1.00 53.23 H new ATOM 0 HG23 ILE A 22 13.187 5.863 -6.073 1.00 53.23 H new ATOM 0 HD11 ILE A 22 12.595 2.182 -4.194 1.00 64.32 H new ATOM 0 HD12 ILE A 22 11.020 2.764 -4.784 1.00 64.32 H new ATOM 0 HD13 ILE A 22 12.494 3.067 -5.734 1.00 64.32 H new ATOM 364 N ALA A 23 13.440 8.262 -4.927 1.00 51.01 N ATOM 365 CA ALA A 23 14.754 8.810 -5.239 1.00 50.21 C ATOM 366 C ALA A 23 15.331 9.565 -4.046 1.00 62.04 C ATOM 367 O ALA A 23 16.533 9.504 -3.784 1.00 33.22 O ATOM 368 CB ALA A 23 14.670 9.723 -6.454 1.00 24.15 C ATOM 0 H ALA A 23 12.666 8.727 -5.401 1.00 51.01 H new ATOM 0 HA ALA A 23 15.422 7.980 -5.468 1.00 50.21 H new ATOM 0 HB1 ALA A 23 15.658 10.125 -6.676 1.00 24.15 H new ATOM 0 HB2 ALA A 23 14.309 9.155 -7.311 1.00 24.15 H new ATOM 0 HB3 ALA A 23 13.983 10.543 -6.246 1.00 24.15 H new ATOM 374 N ILE A 24 14.468 10.276 -3.329 1.00 5.25 N ATOM 375 CA ILE A 24 14.894 11.042 -2.164 1.00 14.33 C ATOM 376 C ILE A 24 14.834 10.196 -0.897 1.00 34.51 C ATOM 377 O ILE A 24 15.573 10.434 0.057 1.00 3.31 O ATOM 378 CB ILE A 24 14.025 12.299 -1.969 1.00 43.30 C ATOM 379 CG1 ILE A 24 12.594 11.905 -1.597 1.00 65.24 C ATOM 380 CG2 ILE A 24 14.035 13.150 -3.230 1.00 4.50 C ATOM 381 CD1 ILE A 24 11.680 13.089 -1.375 1.00 75.24 C ATOM 0 H ILE A 24 13.471 10.338 -3.534 1.00 5.25 H new ATOM 0 HA ILE A 24 15.925 11.346 -2.346 1.00 14.33 H new ATOM 0 HB ILE A 24 14.443 12.888 -1.153 1.00 43.30 H new ATOM 0 HG12 ILE A 24 12.180 11.280 -2.389 1.00 65.24 H new ATOM 0 HG13 ILE A 24 12.616 11.299 -0.691 1.00 65.24 H new ATOM 0 HG21 ILE A 24 13.417 14.035 -3.077 1.00 4.50 H new ATOM 0 HG22 ILE A 24 15.057 13.456 -3.454 1.00 4.50 H new ATOM 0 HG23 ILE A 24 13.639 12.570 -4.063 1.00 4.50 H new ATOM 0 HD11 ILE A 24 10.682 12.735 -1.115 1.00 75.24 H new ATOM 0 HD12 ILE A 24 12.070 13.703 -0.563 1.00 75.24 H new ATOM 0 HD13 ILE A 24 11.627 13.684 -2.287 1.00 75.24 H new ATOM 393 N ALA A 25 13.949 9.204 -0.896 1.00 72.10 N ATOM 394 CA ALA A 25 13.795 8.319 0.252 1.00 73.44 C ATOM 395 C ALA A 25 15.010 7.411 0.412 1.00 54.02 C ATOM 396 O ALA A 25 15.425 7.107 1.530 1.00 23.42 O ATOM 397 CB ALA A 25 12.528 7.488 0.111 1.00 33.10 C ATOM 0 H ALA A 25 13.328 8.993 -1.677 1.00 72.10 H new ATOM 0 HA ALA A 25 13.715 8.936 1.147 1.00 73.44 H new ATOM 0 HB1 ALA A 25 12.425 6.832 0.975 1.00 33.10 H new ATOM 0 HB2 ALA A 25 11.664 8.149 0.053 1.00 33.10 H new ATOM 0 HB3 ALA A 25 12.586 6.887 -0.796 1.00 33.10 H new ATOM 403 N ILE A 26 15.574 6.982 -0.712 1.00 32.31 N ATOM 404 CA ILE A 26 16.741 6.109 -0.695 1.00 43.10 C ATOM 405 C ILE A 26 18.033 6.919 -0.661 1.00 53.31 C ATOM 406 O ILE A 26 19.058 6.450 -0.168 1.00 71.12 O ATOM 407 CB ILE A 26 16.765 5.177 -1.921 1.00 2.02 C ATOM 408 CG1 ILE A 26 15.504 4.311 -1.955 1.00 40.54 C ATOM 409 CG2 ILE A 26 18.012 4.305 -1.899 1.00 40.41 C ATOM 410 CD1 ILE A 26 15.262 3.545 -0.674 1.00 60.20 C ATOM 0 H ILE A 26 15.242 7.225 -1.645 1.00 32.31 H new ATOM 0 HA ILE A 26 16.670 5.505 0.209 1.00 43.10 H new ATOM 0 HB ILE A 26 16.788 5.788 -2.823 1.00 2.02 H new ATOM 0 HG12 ILE A 26 14.642 4.947 -2.157 1.00 40.54 H new ATOM 0 HG13 ILE A 26 15.580 3.605 -2.782 1.00 40.54 H new ATOM 0 HG21 ILE A 26 18.015 3.652 -2.772 1.00 40.41 H new ATOM 0 HG22 ILE A 26 18.899 4.938 -1.917 1.00 40.41 H new ATOM 0 HG23 ILE A 26 18.017 3.700 -0.993 1.00 40.41 H new ATOM 0 HD11 ILE A 26 14.352 2.953 -0.770 1.00 60.20 H new ATOM 0 HD12 ILE A 26 16.106 2.883 -0.481 1.00 60.20 H new ATOM 0 HD13 ILE A 26 15.153 4.246 0.154 1.00 60.20 H new ATOM 422 N GLN A 27 17.974 8.139 -1.187 1.00 32.42 N ATOM 423 CA GLN A 27 19.139 9.015 -1.215 1.00 60.35 C ATOM 424 C GLN A 27 19.675 9.254 0.192 1.00 20.22 C ATOM 425 O GLN A 27 20.845 9.587 0.373 1.00 24.14 O ATOM 426 CB GLN A 27 18.784 10.350 -1.872 1.00 73.32 C ATOM 427 CG GLN A 27 19.914 11.366 -1.835 1.00 15.04 C ATOM 428 CD GLN A 27 21.127 10.920 -2.627 1.00 34.33 C ATOM 429 OE1 GLN A 27 21.002 10.224 -3.635 1.00 44.22 O ATOM 430 NE2 GLN A 27 22.309 11.319 -2.173 1.00 64.55 N ATOM 0 H GLN A 27 17.133 8.542 -1.599 1.00 32.42 H new ATOM 0 HA GLN A 27 19.916 8.525 -1.801 1.00 60.35 H new ATOM 0 HB2 GLN A 27 18.501 10.171 -2.909 1.00 73.32 H new ATOM 0 HB3 GLN A 27 17.912 10.771 -1.372 1.00 73.32 H new ATOM 0 HG2 GLN A 27 19.556 12.316 -2.231 1.00 15.04 H new ATOM 0 HG3 GLN A 27 20.206 11.542 -0.800 1.00 15.04 H new ATOM 0 HE21 GLN A 27 22.365 11.895 -1.333 1.00 64.55 H new ATOM 0 HE22 GLN A 27 23.161 11.049 -2.664 1.00 64.55 H new ATOM 439 N GLY A 28 18.810 9.082 1.187 1.00 33.40 N ATOM 440 CA GLY A 28 19.215 9.283 2.566 1.00 52.41 C ATOM 441 C GLY A 28 18.862 8.105 3.452 1.00 2.42 C ATOM 442 O GLY A 28 18.761 8.244 4.670 1.00 3.44 O ATOM 0 H GLY A 28 17.836 8.807 1.063 1.00 33.40 H new ATOM 0 HA2 GLY A 28 20.291 9.453 2.604 1.00 52.41 H new ATOM 0 HA3 GLY A 28 18.737 10.182 2.955 1.00 52.41 H new ATOM 446 N GLY A 29 18.672 6.941 2.839 1.00 64.01 N ATOM 447 CA GLY A 29 18.329 5.751 3.596 1.00 50.34 C ATOM 448 C GLY A 29 19.514 5.181 4.349 1.00 64.14 C ATOM 449 O GLY A 29 19.604 5.277 5.573 1.00 72.52 O ATOM 0 H GLY A 29 18.749 6.801 1.832 1.00 64.01 H new ATOM 0 HA2 GLY A 29 17.534 5.990 4.303 1.00 50.34 H new ATOM 0 HA3 GLY A 29 17.935 4.994 2.918 1.00 50.34 H new ATOM 453 N PRO A 30 20.452 4.569 3.609 1.00 14.41 N ATOM 454 CA PRO A 30 21.654 3.968 4.194 1.00 12.10 C ATOM 455 C PRO A 30 22.622 5.015 4.733 1.00 44.44 C ATOM 456 O PRO A 30 23.406 4.741 5.642 1.00 73.21 O ATOM 457 CB PRO A 30 22.281 3.214 3.019 1.00 71.02 C ATOM 458 CG PRO A 30 21.790 3.927 1.806 1.00 22.22 C ATOM 459 CD PRO A 30 20.410 4.418 2.145 1.00 41.51 C ATOM 0 HA PRO A 30 21.418 3.333 5.048 1.00 12.10 H new ATOM 0 HB2 PRO A 30 23.369 3.230 3.074 1.00 71.02 H new ATOM 0 HB3 PRO A 30 21.977 2.167 3.013 1.00 71.02 H new ATOM 0 HG2 PRO A 30 22.447 4.757 1.549 1.00 22.22 H new ATOM 0 HG3 PRO A 30 21.766 3.260 0.944 1.00 22.22 H new ATOM 0 HD2 PRO A 30 20.187 5.363 1.650 1.00 41.51 H new ATOM 0 HD3 PRO A 30 19.643 3.707 1.836 1.00 41.51 H new ATOM 467 N ARG A 31 22.563 6.216 4.166 1.00 3.33 N ATOM 468 CA ARG A 31 23.436 7.304 4.590 1.00 42.53 C ATOM 469 C ARG A 31 22.645 8.380 5.328 1.00 40.42 C ATOM 470 O ARG A 31 23.120 9.502 5.505 1.00 40.21 O ATOM 471 CB ARG A 31 24.146 7.917 3.381 1.00 51.21 C ATOM 472 CG ARG A 31 25.356 8.761 3.748 1.00 72.20 C ATOM 473 CD ARG A 31 25.263 10.157 3.152 1.00 64.44 C ATOM 474 NE ARG A 31 26.581 10.726 2.884 1.00 25.05 N ATOM 475 CZ ARG A 31 26.779 11.996 2.549 1.00 1.01 C ATOM 476 NH1 ARG A 31 25.750 12.824 2.441 1.00 54.43 N ATOM 477 NH2 ARG A 31 28.009 12.440 2.322 1.00 72.23 N ATOM 0 H ARG A 31 21.920 6.460 3.412 1.00 3.33 H new ATOM 0 HA ARG A 31 24.181 6.894 5.271 1.00 42.53 H new ATOM 0 HB2 ARG A 31 24.461 7.117 2.711 1.00 51.21 H new ATOM 0 HB3 ARG A 31 23.437 8.534 2.829 1.00 51.21 H new ATOM 0 HG2 ARG A 31 25.436 8.832 4.833 1.00 72.20 H new ATOM 0 HG3 ARG A 31 26.263 8.272 3.393 1.00 72.20 H new ATOM 0 HD2 ARG A 31 24.690 10.118 2.226 1.00 64.44 H new ATOM 0 HD3 ARG A 31 24.719 10.808 3.837 1.00 64.44 H new ATOM 0 HE ARG A 31 27.394 10.115 2.958 1.00 25.05 H new ATOM 0 HH11 ARG A 31 24.803 12.487 2.615 1.00 54.43 H new ATOM 0 HH12 ARG A 31 25.905 13.799 2.184 1.00 54.43 H new ATOM 0 HH21 ARG A 31 28.804 11.806 2.405 1.00 72.23 H new ATOM 0 HH22 ARG A 31 28.160 13.415 2.065 1.00 72.23 H new TER 491 ARG A 31