USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 285 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 13 THR OG1 : rot 143:sc= 1.04 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.0747 K(o=1.1,f=-3.8) USER MOD Single : A 11 SER OG : rot 130:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0552) USER MOD Single : A 17 SER OG : rot 139:sc= -0.916 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.556 USER MOD Single : A 23 TYR OH : rot -117:sc= 0.389 USER MOD Single : A 24 TYR OH : rot 0:sc= -0.754 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.27 K(o=-1.3,f=-11!) USER MOD Single : A 27 THR OG1 : rot -75:sc= 0.352 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.68 X(o=-0.68,f=-0.57) USER MOD Single : A 32 SER OG : rot -170:sc= -0.417 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.119 USER MOD Single : A 36 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0413) USER MOD Single : B 1 GLY N :NH3+ -169:sc= -0.048 (180deg=-0.178) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 3 THR OG1 : rot 35:sc= 0.126 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 1.529 1.394 -2.522 1.00 62.43 N ATOM 2 CA GLY A 10 1.894 1.500 -1.122 1.00 15.23 C ATOM 3 C GLY A 10 3.384 1.338 -0.896 1.00 73.32 C ATOM 4 O GLY A 10 3.954 1.959 0.001 1.00 60.44 O ATOM 0 HA2 GLY A 10 1.575 2.470 -0.739 1.00 15.23 H new ATOM 0 HA3 GLY A 10 1.359 0.741 -0.552 1.00 15.23 H new ATOM 8 N SER A 11 4.016 0.499 -1.711 1.00 11.10 N ATOM 9 CA SER A 11 5.448 0.252 -1.593 1.00 2.34 C ATOM 10 C SER A 11 6.050 -0.114 -2.946 1.00 30.12 C ATOM 11 O SER A 11 7.136 -0.690 -3.019 1.00 55.00 O ATOM 12 CB SER A 11 5.713 -0.867 -0.584 1.00 74.41 C ATOM 13 OG SER A 11 6.495 -0.402 0.501 1.00 3.44 O ATOM 0 H SER A 11 3.559 -0.021 -2.460 1.00 11.10 H new ATOM 0 HA SER A 11 5.921 1.168 -1.241 1.00 2.34 H new ATOM 0 HB2 SER A 11 4.766 -1.257 -0.212 1.00 74.41 H new ATOM 0 HB3 SER A 11 6.226 -1.692 -1.078 1.00 74.41 H new ATOM 0 HG SER A 11 6.069 -0.659 1.345 1.00 3.44 H new ATOM 19 N TRP A 12 5.337 0.224 -4.014 1.00 31.10 N ATOM 20 CA TRP A 12 5.800 -0.069 -5.366 1.00 33.33 C ATOM 21 C TRP A 12 6.759 1.009 -5.859 1.00 34.25 C ATOM 22 O TRP A 12 6.916 2.052 -5.224 1.00 14.43 O ATOM 23 CB TRP A 12 4.610 -0.186 -6.320 1.00 61.20 C ATOM 24 CG TRP A 12 3.674 -1.302 -5.968 1.00 73.31 C ATOM 25 CD1 TRP A 12 2.875 -1.384 -4.863 1.00 62.52 C ATOM 26 CD2 TRP A 12 3.441 -2.496 -6.724 1.00 14.32 C ATOM 27 NE1 TRP A 12 2.160 -2.557 -4.887 1.00 33.34 N ATOM 28 CE2 TRP A 12 2.488 -3.256 -6.018 1.00 32.30 C ATOM 29 CE3 TRP A 12 3.942 -2.995 -7.929 1.00 22.13 C ATOM 30 CZ2 TRP A 12 2.030 -4.488 -6.478 1.00 52.13 C ATOM 31 CZ3 TRP A 12 3.487 -4.218 -8.384 1.00 52.30 C ATOM 32 CH2 TRP A 12 2.538 -4.953 -7.661 1.00 0.32 C ATOM 0 H TRP A 12 4.436 0.701 -3.971 1.00 31.10 H new ATOM 0 HA TRP A 12 6.333 -1.019 -5.343 1.00 33.33 H new ATOM 0 HB2 TRP A 12 4.059 0.755 -6.319 1.00 61.20 H new ATOM 0 HB3 TRP A 12 4.980 -0.338 -7.334 1.00 61.20 H new ATOM 0 HD1 TRP A 12 2.814 -0.637 -4.085 1.00 62.52 H new ATOM 0 HE1 TRP A 12 1.493 -2.859 -4.177 1.00 33.34 H new ATOM 0 HE3 TRP A 12 4.672 -2.435 -8.495 1.00 22.13 H new ATOM 0 HZ2 TRP A 12 1.300 -5.056 -5.921 1.00 52.13 H new ATOM 0 HZ3 TRP A 12 3.870 -4.614 -9.313 1.00 52.30 H new ATOM 0 HH2 TRP A 12 2.201 -5.905 -8.045 1.00 0.32 H new ATOM 43 N THR A 13 7.399 0.751 -6.995 1.00 11.12 N ATOM 44 CA THR A 13 8.343 1.699 -7.572 1.00 42.31 C ATOM 45 C THR A 13 8.145 1.824 -9.078 1.00 45.34 C ATOM 46 O THR A 13 8.300 0.852 -9.816 1.00 71.31 O ATOM 47 CB THR A 13 9.799 1.285 -7.290 1.00 25.54 C ATOM 48 OG1 THR A 13 10.021 -0.059 -7.734 1.00 43.50 O ATOM 49 CG2 THR A 13 10.114 1.391 -5.805 1.00 43.41 C ATOM 0 H THR A 13 7.280 -0.107 -7.534 1.00 11.12 H new ATOM 0 HA THR A 13 8.150 2.663 -7.101 1.00 42.31 H new ATOM 0 HB THR A 13 10.458 1.961 -7.835 1.00 25.54 H new ATOM 0 HG1 THR A 13 10.925 -0.136 -8.104 1.00 43.50 H new ATOM 0 HG21 THR A 13 11.148 1.093 -5.630 1.00 43.41 H new ATOM 0 HG22 THR A 13 9.972 2.420 -5.475 1.00 43.41 H new ATOM 0 HG23 THR A 13 9.448 0.735 -5.244 1.00 43.41 H new ATOM 57 N GLU A 14 7.804 3.028 -9.528 1.00 72.20 N ATOM 58 CA GLU A 14 7.585 3.278 -10.948 1.00 1.32 C ATOM 59 C GLU A 14 8.906 3.264 -11.712 1.00 54.34 C ATOM 60 O GLU A 14 9.753 4.138 -11.527 1.00 11.53 O ATOM 61 CB GLU A 14 6.881 4.622 -11.149 1.00 20.12 C ATOM 62 CG GLU A 14 6.584 4.942 -12.604 1.00 61.32 C ATOM 63 CD GLU A 14 6.325 6.418 -12.836 1.00 33.30 C ATOM 64 OE1 GLU A 14 7.263 7.221 -12.655 1.00 41.21 O ATOM 65 OE2 GLU A 14 5.182 6.769 -13.199 1.00 23.33 O ATOM 0 H GLU A 14 7.674 3.844 -8.930 1.00 72.20 H new ATOM 0 HA GLU A 14 6.951 2.482 -11.338 1.00 1.32 H new ATOM 0 HB2 GLU A 14 5.946 4.620 -10.588 1.00 20.12 H new ATOM 0 HB3 GLU A 14 7.502 5.414 -10.731 1.00 20.12 H new ATOM 0 HG2 GLU A 14 7.424 4.623 -13.221 1.00 61.32 H new ATOM 0 HG3 GLU A 14 5.715 4.369 -12.928 1.00 61.32 H new ATOM 72 N HIS A 15 9.074 2.265 -12.573 1.00 11.12 N ATOM 73 CA HIS A 15 10.291 2.136 -13.366 1.00 40.22 C ATOM 74 C HIS A 15 10.000 2.356 -14.848 1.00 13.24 C ATOM 75 O HIS A 15 8.851 2.560 -15.242 1.00 63.20 O ATOM 76 CB HIS A 15 10.918 0.757 -13.157 1.00 52.40 C ATOM 77 CG HIS A 15 11.526 0.575 -11.800 1.00 54.33 C ATOM 78 ND1 HIS A 15 12.797 1.004 -11.481 1.00 53.24 N ATOM 79 CD2 HIS A 15 11.028 0.008 -10.676 1.00 44.14 C ATOM 80 CE1 HIS A 15 13.056 0.707 -10.221 1.00 12.15 C ATOM 81 NE2 HIS A 15 11.999 0.103 -9.709 1.00 74.52 N ATOM 0 H HIS A 15 8.383 1.533 -12.739 1.00 11.12 H new ATOM 0 HA HIS A 15 10.994 2.900 -13.034 1.00 40.22 H new ATOM 0 HB2 HIS A 15 10.155 -0.007 -13.310 1.00 52.40 H new ATOM 0 HB3 HIS A 15 11.685 0.597 -13.914 1.00 52.40 H new ATOM 0 HD1 HIS A 15 13.437 1.477 -12.119 1.00 53.24 H new ATOM 0 HD2 HIS A 15 10.050 -0.436 -10.561 1.00 44.14 H new ATOM 0 HE1 HIS A 15 13.976 0.922 -9.698 1.00 12.15 H new ATOM 89 N LYS A 16 11.047 2.315 -15.664 1.00 61.42 N ATOM 90 CA LYS A 16 10.905 2.509 -17.102 1.00 71.32 C ATOM 91 C LYS A 16 11.441 1.304 -17.869 1.00 42.34 C ATOM 92 O LYS A 16 12.598 0.917 -17.705 1.00 60.13 O ATOM 93 CB LYS A 16 11.641 3.776 -17.542 1.00 4.11 C ATOM 94 CG LYS A 16 11.012 4.460 -18.743 1.00 72.43 C ATOM 95 CD LYS A 16 9.823 5.315 -18.339 1.00 33.34 C ATOM 96 CE LYS A 16 9.292 6.123 -19.513 1.00 4.33 C ATOM 97 NZ LYS A 16 10.208 7.241 -19.875 1.00 73.31 N ATOM 0 H LYS A 16 12.004 2.149 -15.354 1.00 61.42 H new ATOM 0 HA LYS A 16 9.844 2.617 -17.326 1.00 71.32 H new ATOM 0 HB2 LYS A 16 11.669 4.478 -16.708 1.00 4.11 H new ATOM 0 HB3 LYS A 16 12.674 3.522 -17.779 1.00 4.11 H new ATOM 0 HG2 LYS A 16 11.757 5.082 -19.240 1.00 72.43 H new ATOM 0 HG3 LYS A 16 10.692 3.708 -19.465 1.00 72.43 H new ATOM 0 HD2 LYS A 16 9.031 4.677 -17.948 1.00 33.34 H new ATOM 0 HD3 LYS A 16 10.115 5.990 -17.534 1.00 33.34 H new ATOM 0 HE2 LYS A 16 9.159 5.468 -20.374 1.00 4.33 H new ATOM 0 HE3 LYS A 16 8.310 6.524 -19.263 1.00 4.33 H new ATOM 0 HZ1 LYS A 16 9.738 7.867 -20.560 1.00 73.31 H new ATOM 0 HZ2 LYS A 16 10.449 7.782 -19.021 1.00 73.31 H new ATOM 0 HZ3 LYS A 16 11.077 6.855 -20.297 1.00 73.31 H new ATOM 111 N SER A 17 10.594 0.717 -18.708 1.00 54.43 N ATOM 112 CA SER A 17 10.982 -0.444 -19.499 1.00 62.43 C ATOM 113 C SER A 17 12.031 -0.066 -20.541 1.00 73.31 C ATOM 114 O SER A 17 12.181 1.097 -20.914 1.00 2.44 O ATOM 115 CB SER A 17 9.758 -1.052 -20.188 1.00 3.51 C ATOM 116 OG SER A 17 8.988 -0.052 -20.833 1.00 30.12 O ATOM 0 H SER A 17 9.634 1.027 -18.857 1.00 54.43 H new ATOM 0 HA SER A 17 11.414 -1.183 -18.825 1.00 62.43 H new ATOM 0 HB2 SER A 17 10.079 -1.796 -20.918 1.00 3.51 H new ATOM 0 HB3 SER A 17 9.143 -1.571 -19.453 1.00 3.51 H new ATOM 0 HG SER A 17 8.683 -0.384 -21.703 1.00 30.12 H new ATOM 122 N PRO A 18 12.774 -1.073 -21.023 1.00 61.14 N ATOM 123 CA PRO A 18 13.822 -0.872 -22.029 1.00 75.42 C ATOM 124 C PRO A 18 13.251 -0.509 -23.396 1.00 31.02 C ATOM 125 O PRO A 18 13.994 -0.196 -24.326 1.00 1.30 O ATOM 126 CB PRO A 18 14.523 -2.232 -22.087 1.00 10.31 C ATOM 127 CG PRO A 18 13.493 -3.209 -21.637 1.00 74.21 C ATOM 128 CD PRO A 18 12.649 -2.485 -20.625 1.00 21.15 C ATOM 0 HA PRO A 18 14.484 -0.046 -21.769 1.00 75.42 H new ATOM 0 HB2 PRO A 18 14.868 -2.457 -23.096 1.00 10.31 H new ATOM 0 HB3 PRO A 18 15.399 -2.254 -21.439 1.00 10.31 H new ATOM 0 HG2 PRO A 18 12.888 -3.552 -22.476 1.00 74.21 H new ATOM 0 HG3 PRO A 18 13.958 -4.092 -21.198 1.00 74.21 H new ATOM 0 HD2 PRO A 18 11.612 -2.820 -20.653 1.00 21.15 H new ATOM 0 HD3 PRO A 18 13.010 -2.650 -19.610 1.00 21.15 H new ATOM 136 N ASP A 19 11.928 -0.553 -23.510 1.00 1.51 N ATOM 137 CA ASP A 19 11.258 -0.226 -24.763 1.00 74.11 C ATOM 138 C ASP A 19 10.838 1.240 -24.789 1.00 42.41 C ATOM 139 O ASP A 19 10.760 1.856 -25.852 1.00 24.44 O ATOM 140 CB ASP A 19 10.034 -1.123 -24.961 1.00 5.15 C ATOM 141 CG ASP A 19 9.797 -1.466 -26.418 1.00 50.51 C ATOM 142 OD1 ASP A 19 9.350 -0.576 -27.172 1.00 42.50 O ATOM 143 OD2 ASP A 19 10.059 -2.623 -26.805 1.00 73.41 O ATOM 0 H ASP A 19 11.299 -0.812 -22.750 1.00 1.51 H new ATOM 0 HA ASP A 19 11.961 -0.398 -25.578 1.00 74.11 H new ATOM 0 HB2 ASP A 19 10.165 -2.043 -24.391 1.00 5.15 H new ATOM 0 HB3 ASP A 19 9.152 -0.623 -24.560 1.00 5.15 H new ATOM 148 N GLY A 20 10.568 1.794 -23.611 1.00 14.40 N ATOM 149 CA GLY A 20 10.158 3.184 -23.521 1.00 61.21 C ATOM 150 C GLY A 20 8.862 3.358 -22.755 1.00 31.32 C ATOM 151 O GLY A 20 8.285 4.445 -22.737 1.00 10.14 O ATOM 0 H GLY A 20 10.626 1.306 -22.717 1.00 14.40 H new ATOM 0 HA2 GLY A 20 10.944 3.761 -23.034 1.00 61.21 H new ATOM 0 HA3 GLY A 20 10.040 3.591 -24.525 1.00 61.21 H new ATOM 155 N ARG A 21 8.402 2.284 -22.122 1.00 31.44 N ATOM 156 CA ARG A 21 7.164 2.322 -21.353 1.00 31.34 C ATOM 157 C ARG A 21 7.451 2.549 -19.871 1.00 51.23 C ATOM 158 O ARG A 21 8.536 2.997 -19.499 1.00 11.30 O ATOM 159 CB ARG A 21 6.383 1.019 -21.538 1.00 2.24 C ATOM 160 CG ARG A 21 6.507 0.428 -22.932 1.00 63.33 C ATOM 161 CD ARG A 21 5.806 -0.918 -23.031 1.00 21.00 C ATOM 162 NE ARG A 21 4.966 -1.011 -24.222 1.00 34.33 N ATOM 163 CZ ARG A 21 5.439 -1.261 -25.438 1.00 12.34 C ATOM 164 NH1 ARG A 21 6.739 -1.441 -25.622 1.00 63.32 N ATOM 165 NH2 ARG A 21 4.610 -1.330 -26.472 1.00 25.32 N ATOM 0 H ARG A 21 8.868 1.377 -22.126 1.00 31.44 H new ATOM 0 HA ARG A 21 6.563 3.154 -21.721 1.00 31.34 H new ATOM 0 HB2 ARG A 21 6.735 0.288 -20.810 1.00 2.24 H new ATOM 0 HB3 ARG A 21 5.330 1.202 -21.323 1.00 2.24 H new ATOM 0 HG2 ARG A 21 6.079 1.117 -23.660 1.00 63.33 H new ATOM 0 HG3 ARG A 21 7.560 0.310 -23.186 1.00 63.33 H new ATOM 0 HD2 ARG A 21 6.550 -1.714 -23.049 1.00 21.00 H new ATOM 0 HD3 ARG A 21 5.194 -1.074 -22.143 1.00 21.00 H new ATOM 0 HE ARG A 21 3.961 -0.877 -24.114 1.00 34.33 H new ATOM 0 HH11 ARG A 21 7.378 -1.388 -24.829 1.00 63.32 H new ATOM 0 HH12 ARG A 21 7.100 -1.633 -26.556 1.00 63.32 H new ATOM 0 HH21 ARG A 21 3.609 -1.191 -26.333 1.00 25.32 H new ATOM 0 HH22 ARG A 21 4.974 -1.522 -27.405 1.00 25.32 H new ATOM 179 N THR A 22 6.470 2.238 -19.029 1.00 64.11 N ATOM 180 CA THR A 22 6.616 2.410 -17.589 1.00 62.42 C ATOM 181 C THR A 22 5.956 1.265 -16.829 1.00 52.13 C ATOM 182 O THR A 22 4.789 0.946 -17.059 1.00 12.43 O ATOM 183 CB THR A 22 6.006 3.743 -17.118 1.00 2.21 C ATOM 184 OG1 THR A 22 6.730 4.841 -17.685 1.00 24.30 O ATOM 185 CG2 THR A 22 6.031 3.843 -15.600 1.00 53.01 C ATOM 0 H THR A 22 5.566 1.866 -19.320 1.00 64.11 H new ATOM 0 HA THR A 22 7.685 2.414 -17.378 1.00 62.42 H new ATOM 0 HB THR A 22 4.969 3.781 -17.452 1.00 2.21 H new ATOM 0 HG1 THR A 22 6.335 5.685 -17.382 1.00 24.30 H new ATOM 0 HG21 THR A 22 5.595 4.793 -15.291 1.00 53.01 H new ATOM 0 HG22 THR A 22 5.455 3.023 -15.172 1.00 53.01 H new ATOM 0 HG23 THR A 22 7.061 3.785 -15.248 1.00 53.01 H new ATOM 193 N TYR A 23 6.708 0.651 -15.924 1.00 25.44 N ATOM 194 CA TYR A 23 6.196 -0.460 -15.131 1.00 30.54 C ATOM 195 C TYR A 23 6.582 -0.306 -13.663 1.00 25.12 C ATOM 196 O TYR A 23 7.714 0.059 -13.342 1.00 31.40 O ATOM 197 CB TYR A 23 6.727 -1.789 -15.672 1.00 51.33 C ATOM 198 CG TYR A 23 8.170 -2.057 -15.310 1.00 21.03 C ATOM 199 CD1 TYR A 23 9.206 -1.582 -16.105 1.00 22.32 C ATOM 200 CD2 TYR A 23 8.498 -2.786 -14.173 1.00 53.22 C ATOM 201 CE1 TYR A 23 10.526 -1.825 -15.778 1.00 23.50 C ATOM 202 CE2 TYR A 23 9.815 -3.032 -13.838 1.00 31.51 C ATOM 203 CZ TYR A 23 10.825 -2.551 -14.643 1.00 45.54 C ATOM 204 OH TYR A 23 12.139 -2.795 -14.314 1.00 32.44 O ATOM 0 H TYR A 23 7.675 0.904 -15.721 1.00 25.44 H new ATOM 0 HA TYR A 23 5.109 -0.454 -15.205 1.00 30.54 H new ATOM 0 HB2 TYR A 23 6.108 -2.601 -15.289 1.00 51.33 H new ATOM 0 HB3 TYR A 23 6.626 -1.796 -16.757 1.00 51.33 H new ATOM 0 HD1 TYR A 23 8.975 -1.013 -16.994 1.00 22.32 H new ATOM 0 HD2 TYR A 23 7.709 -3.167 -13.541 1.00 53.22 H new ATOM 0 HE1 TYR A 23 11.319 -1.449 -16.407 1.00 23.50 H new ATOM 0 HE2 TYR A 23 10.052 -3.598 -12.950 1.00 31.51 H new ATOM 0 HH TYR A 23 12.306 -3.760 -14.330 1.00 32.44 H new ATOM 214 N TYR A 24 5.634 -0.587 -12.776 1.00 5.22 N ATOM 215 CA TYR A 24 5.873 -0.478 -11.342 1.00 23.05 C ATOM 216 C TYR A 24 6.407 -1.791 -10.777 1.00 34.21 C ATOM 217 O TYR A 24 6.256 -2.850 -11.388 1.00 12.44 O ATOM 218 CB TYR A 24 4.585 -0.084 -10.617 1.00 70.31 C ATOM 219 CG TYR A 24 3.983 1.211 -11.113 1.00 1.11 C ATOM 220 CD1 TYR A 24 3.335 1.274 -12.340 1.00 51.31 C ATOM 221 CD2 TYR A 24 4.062 2.372 -10.353 1.00 60.12 C ATOM 222 CE1 TYR A 24 2.784 2.456 -12.797 1.00 64.12 C ATOM 223 CE2 TYR A 24 3.513 3.558 -10.802 1.00 21.33 C ATOM 224 CZ TYR A 24 2.876 3.595 -12.024 1.00 72.34 C ATOM 225 OH TYR A 24 2.327 4.773 -12.476 1.00 5.45 O ATOM 0 H TYR A 24 4.693 -0.892 -13.025 1.00 5.22 H new ATOM 0 HA TYR A 24 6.623 0.297 -11.183 1.00 23.05 H new ATOM 0 HB2 TYR A 24 3.853 -0.883 -10.734 1.00 70.31 H new ATOM 0 HB3 TYR A 24 4.791 0.006 -9.550 1.00 70.31 H new ATOM 0 HD1 TYR A 24 3.261 0.384 -12.947 1.00 51.31 H new ATOM 0 HD2 TYR A 24 4.561 2.347 -9.395 1.00 60.12 H new ATOM 0 HE1 TYR A 24 2.284 2.488 -13.754 1.00 64.12 H new ATOM 0 HE2 TYR A 24 3.583 4.451 -10.199 1.00 21.33 H new ATOM 0 HH TYR A 24 1.915 4.627 -13.353 1.00 5.45 H new ATOM 235 N TYR A 25 7.030 -1.714 -9.607 1.00 22.24 N ATOM 236 CA TYR A 25 7.588 -2.895 -8.959 1.00 21.24 C ATOM 237 C TYR A 25 7.379 -2.838 -7.448 1.00 45.24 C ATOM 238 O TYR A 25 7.826 -1.904 -6.784 1.00 53.51 O ATOM 239 CB TYR A 25 9.080 -3.019 -9.274 1.00 73.22 C ATOM 240 CG TYR A 25 9.702 -4.299 -8.763 1.00 45.32 C ATOM 241 CD1 TYR A 25 9.977 -4.469 -7.412 1.00 3.02 C ATOM 242 CD2 TYR A 25 10.017 -5.337 -9.631 1.00 51.34 C ATOM 243 CE1 TYR A 25 10.547 -5.636 -6.940 1.00 51.13 C ATOM 244 CE2 TYR A 25 10.585 -6.508 -9.169 1.00 2.34 C ATOM 245 CZ TYR A 25 10.849 -6.652 -7.822 1.00 75.44 C ATOM 246 OH TYR A 25 11.416 -7.817 -7.358 1.00 11.24 O ATOM 0 H TYR A 25 7.162 -0.846 -9.087 1.00 22.24 H new ATOM 0 HA TYR A 25 7.067 -3.771 -9.347 1.00 21.24 H new ATOM 0 HB2 TYR A 25 9.221 -2.962 -10.353 1.00 73.22 H new ATOM 0 HB3 TYR A 25 9.607 -2.170 -8.839 1.00 73.22 H new ATOM 0 HD1 TYR A 25 9.741 -3.675 -6.719 1.00 3.02 H new ATOM 0 HD2 TYR A 25 9.814 -5.226 -10.686 1.00 51.34 H new ATOM 0 HE1 TYR A 25 10.755 -5.752 -5.886 1.00 51.13 H new ATOM 0 HE2 TYR A 25 10.821 -7.306 -9.857 1.00 2.34 H new ATOM 0 HH TYR A 25 11.564 -8.430 -8.108 1.00 11.24 H new ATOM 256 N ASN A 26 6.698 -3.846 -6.913 1.00 52.52 N ATOM 257 CA ASN A 26 6.429 -3.911 -5.481 1.00 61.33 C ATOM 258 C ASN A 26 7.689 -4.287 -4.708 1.00 23.40 C ATOM 259 O ASN A 26 8.182 -5.411 -4.810 1.00 23.30 O ATOM 260 CB ASN A 26 5.320 -4.926 -5.195 1.00 40.25 C ATOM 261 CG ASN A 26 4.702 -4.735 -3.824 1.00 33.41 C ATOM 262 OD1 ASN A 26 5.333 -4.194 -2.916 1.00 31.52 O ATOM 263 ND2 ASN A 26 3.460 -5.181 -3.668 1.00 4.33 N ATOM 0 H ASN A 26 6.323 -4.628 -7.449 1.00 52.52 H new ATOM 0 HA ASN A 26 6.103 -2.924 -5.152 1.00 61.33 H new ATOM 0 HB2 ASN A 26 4.545 -4.837 -5.956 1.00 40.25 H new ATOM 0 HB3 ASN A 26 5.726 -5.935 -5.270 1.00 40.25 H new ATOM 0 HD21 ASN A 26 2.992 -5.081 -2.767 1.00 4.33 H new ATOM 0 HD22 ASN A 26 2.975 -5.623 -4.449 1.00 4.33 H new ATOM 270 N THR A 27 8.207 -3.339 -3.933 1.00 72.01 N ATOM 271 CA THR A 27 9.409 -3.570 -3.143 1.00 4.43 C ATOM 272 C THR A 27 9.070 -4.196 -1.795 1.00 71.32 C ATOM 273 O THR A 27 9.939 -4.355 -0.938 1.00 73.14 O ATOM 274 CB THR A 27 10.186 -2.260 -2.906 1.00 72.42 C ATOM 275 OG1 THR A 27 9.694 -1.604 -1.732 1.00 73.25 O ATOM 276 CG2 THR A 27 10.058 -1.331 -4.104 1.00 72.50 C ATOM 0 H THR A 27 7.812 -2.404 -3.836 1.00 72.01 H new ATOM 0 HA THR A 27 10.034 -4.257 -3.713 1.00 4.43 H new ATOM 0 HB THR A 27 11.239 -2.507 -2.769 1.00 72.42 H new ATOM 0 HG1 THR A 27 8.827 -1.192 -1.927 1.00 73.25 H new ATOM 0 HG21 THR A 27 10.614 -0.413 -3.914 1.00 72.50 H new ATOM 0 HG22 THR A 27 10.460 -1.822 -4.990 1.00 72.50 H new ATOM 0 HG23 THR A 27 9.007 -1.091 -4.268 1.00 72.50 H new ATOM 284 N GLU A 28 7.801 -4.551 -1.615 1.00 43.23 N ATOM 285 CA GLU A 28 7.348 -5.160 -0.371 1.00 24.45 C ATOM 286 C GLU A 28 6.976 -6.625 -0.586 1.00 5.34 C ATOM 287 O GLU A 28 7.149 -7.459 0.304 1.00 12.30 O ATOM 288 CB GLU A 28 6.148 -4.395 0.191 1.00 63.11 C ATOM 289 CG GLU A 28 6.488 -3.524 1.389 1.00 60.13 C ATOM 290 CD GLU A 28 6.687 -4.329 2.658 1.00 60.40 C ATOM 291 OE1 GLU A 28 7.491 -5.285 2.635 1.00 11.44 O ATOM 292 OE2 GLU A 28 6.038 -4.004 3.674 1.00 4.54 O ATOM 0 H GLU A 28 7.070 -4.427 -2.315 1.00 43.23 H new ATOM 0 HA GLU A 28 8.168 -5.112 0.346 1.00 24.45 H new ATOM 0 HB2 GLU A 28 5.727 -3.768 -0.595 1.00 63.11 H new ATOM 0 HB3 GLU A 28 5.375 -5.108 0.479 1.00 63.11 H new ATOM 0 HG2 GLU A 28 7.395 -2.958 1.176 1.00 60.13 H new ATOM 0 HG3 GLU A 28 5.689 -2.799 1.545 1.00 60.13 H new ATOM 299 N THR A 29 6.464 -6.931 -1.774 1.00 2.24 N ATOM 300 CA THR A 29 6.066 -8.293 -2.106 1.00 51.43 C ATOM 301 C THR A 29 6.838 -8.812 -3.314 1.00 54.31 C ATOM 302 O THR A 29 6.651 -9.952 -3.740 1.00 43.21 O ATOM 303 CB THR A 29 4.556 -8.381 -2.399 1.00 42.34 C ATOM 304 OG1 THR A 29 4.048 -9.650 -1.973 1.00 54.33 O ATOM 305 CG2 THR A 29 4.281 -8.191 -3.883 1.00 41.34 C ATOM 0 H THR A 29 6.315 -6.254 -2.522 1.00 2.24 H new ATOM 0 HA THR A 29 6.297 -8.911 -1.238 1.00 51.43 H new ATOM 0 HB THR A 29 4.054 -7.586 -1.848 1.00 42.34 H new ATOM 0 HG1 THR A 29 3.087 -9.698 -2.161 1.00 54.33 H new ATOM 0 HG21 THR A 29 3.208 -8.257 -4.066 1.00 41.34 H new ATOM 0 HG22 THR A 29 4.643 -7.212 -4.198 1.00 41.34 H new ATOM 0 HG23 THR A 29 4.794 -8.967 -4.450 1.00 41.34 H new ATOM 313 N LYS A 30 7.706 -7.969 -3.863 1.00 12.45 N ATOM 314 CA LYS A 30 8.508 -8.342 -5.021 1.00 25.20 C ATOM 315 C LYS A 30 7.619 -8.671 -6.216 1.00 22.52 C ATOM 316 O LYS A 30 7.556 -9.819 -6.656 1.00 23.14 O ATOM 317 CB LYS A 30 9.396 -9.543 -4.686 1.00 43.03 C ATOM 318 CG LYS A 30 10.430 -9.254 -3.611 1.00 71.34 C ATOM 319 CD LYS A 30 9.910 -9.608 -2.228 1.00 71.43 C ATOM 320 CE LYS A 30 10.898 -9.210 -1.143 1.00 31.34 C ATOM 321 NZ LYS A 30 12.023 -10.180 -1.034 1.00 0.21 N ATOM 0 H LYS A 30 7.872 -7.022 -3.524 1.00 12.45 H new ATOM 0 HA LYS A 30 9.139 -7.493 -5.284 1.00 25.20 H new ATOM 0 HB2 LYS A 30 8.766 -10.370 -4.359 1.00 43.03 H new ATOM 0 HB3 LYS A 30 9.907 -9.870 -5.591 1.00 43.03 H new ATOM 0 HG2 LYS A 30 11.338 -9.822 -3.816 1.00 71.34 H new ATOM 0 HG3 LYS A 30 10.701 -8.199 -3.640 1.00 71.34 H new ATOM 0 HD2 LYS A 30 8.958 -9.106 -2.057 1.00 71.43 H new ATOM 0 HD3 LYS A 30 9.720 -10.680 -2.173 1.00 71.43 H new ATOM 0 HE2 LYS A 30 11.294 -8.218 -1.359 1.00 31.34 H new ATOM 0 HE3 LYS A 30 10.380 -9.146 -0.186 1.00 31.34 H new ATOM 0 HZ1 LYS A 30 12.674 -9.873 -0.284 1.00 0.21 H new ATOM 0 HZ2 LYS A 30 11.648 -11.122 -0.803 1.00 0.21 H new ATOM 0 HZ3 LYS A 30 12.533 -10.223 -1.939 1.00 0.21 H new ATOM 335 N GLN A 31 6.936 -7.657 -6.736 1.00 74.42 N ATOM 336 CA GLN A 31 6.051 -7.841 -7.881 1.00 10.53 C ATOM 337 C GLN A 31 6.313 -6.781 -8.946 1.00 62.53 C ATOM 338 O GLN A 31 7.257 -5.999 -8.839 1.00 23.02 O ATOM 339 CB GLN A 31 4.588 -7.783 -7.436 1.00 45.51 C ATOM 340 CG GLN A 31 3.832 -9.082 -7.662 1.00 1.34 C ATOM 341 CD GLN A 31 3.511 -9.324 -9.123 1.00 51.23 C ATOM 342 OE1 GLN A 31 4.061 -10.230 -9.750 1.00 3.30 O ATOM 343 NE2 GLN A 31 2.615 -8.513 -9.675 1.00 64.31 N ATOM 0 H GLN A 31 6.978 -6.701 -6.384 1.00 74.42 H new ATOM 0 HA GLN A 31 6.254 -8.821 -8.312 1.00 10.53 H new ATOM 0 HB2 GLN A 31 4.549 -7.529 -6.377 1.00 45.51 H new ATOM 0 HB3 GLN A 31 4.084 -6.981 -7.975 1.00 45.51 H new ATOM 0 HG2 GLN A 31 4.425 -9.914 -7.282 1.00 1.34 H new ATOM 0 HG3 GLN A 31 2.905 -9.063 -7.089 1.00 1.34 H new ATOM 0 HE21 GLN A 31 2.184 -7.775 -9.118 1.00 64.31 H new ATOM 0 HE22 GLN A 31 2.358 -8.628 -10.655 1.00 64.31 H new ATOM 352 N SER A 32 5.472 -6.763 -9.975 1.00 15.10 N ATOM 353 CA SER A 32 5.615 -5.802 -11.063 1.00 31.52 C ATOM 354 C SER A 32 4.307 -5.658 -11.836 1.00 4.24 C ATOM 355 O SER A 32 3.455 -6.547 -11.811 1.00 3.33 O ATOM 356 CB SER A 32 6.735 -6.236 -12.010 1.00 61.31 C ATOM 357 OG SER A 32 6.699 -7.635 -12.236 1.00 51.20 O ATOM 0 H SER A 32 4.684 -7.403 -10.078 1.00 15.10 H new ATOM 0 HA SER A 32 5.869 -4.835 -10.630 1.00 31.52 H new ATOM 0 HB2 SER A 32 6.638 -5.709 -12.959 1.00 61.31 H new ATOM 0 HB3 SER A 32 7.701 -5.957 -11.588 1.00 61.31 H new ATOM 0 HG SER A 32 7.510 -7.910 -12.712 1.00 51.20 H new ATOM 363 N THR A 33 4.155 -4.530 -12.523 1.00 0.13 N ATOM 364 CA THR A 33 2.952 -4.266 -13.302 1.00 61.42 C ATOM 365 C THR A 33 3.164 -3.103 -14.265 1.00 24.53 C ATOM 366 O THR A 33 4.110 -2.329 -14.118 1.00 30.00 O ATOM 367 CB THR A 33 1.750 -3.951 -12.392 1.00 24.54 C ATOM 368 OG1 THR A 33 0.595 -3.666 -13.187 1.00 55.21 O ATOM 369 CG2 THR A 33 2.054 -2.768 -11.485 1.00 53.13 C ATOM 0 H THR A 33 4.850 -3.785 -12.556 1.00 0.13 H new ATOM 0 HA THR A 33 2.740 -5.171 -13.871 1.00 61.42 H new ATOM 0 HB THR A 33 1.554 -4.824 -11.770 1.00 24.54 H new ATOM 0 HG1 THR A 33 -0.197 -3.626 -12.611 1.00 55.21 H new ATOM 0 HG21 THR A 33 1.191 -2.564 -10.851 1.00 53.13 H new ATOM 0 HG22 THR A 33 2.916 -3.001 -10.860 1.00 53.13 H new ATOM 0 HG23 THR A 33 2.273 -1.890 -12.093 1.00 53.13 H new ATOM 377 N TRP A 34 2.279 -2.987 -15.248 1.00 4.41 N ATOM 378 CA TRP A 34 2.370 -1.916 -16.235 1.00 24.34 C ATOM 379 C TRP A 34 1.455 -0.755 -15.864 1.00 35.10 C ATOM 380 O TRP A 34 1.438 0.273 -16.540 1.00 13.01 O ATOM 381 CB TRP A 34 2.009 -2.444 -17.624 1.00 51.31 C ATOM 382 CG TRP A 34 3.040 -3.370 -18.195 1.00 0.24 C ATOM 383 CD1 TRP A 34 2.921 -4.719 -18.373 1.00 2.41 C ATOM 384 CD2 TRP A 34 4.347 -3.015 -18.659 1.00 70.34 C ATOM 385 NE1 TRP A 34 4.076 -5.224 -18.920 1.00 53.15 N ATOM 386 CE2 TRP A 34 4.965 -4.199 -19.107 1.00 25.23 C ATOM 387 CE3 TRP A 34 5.054 -1.813 -18.743 1.00 42.13 C ATOM 388 CZ2 TRP A 34 6.256 -4.213 -19.628 1.00 25.22 C ATOM 389 CZ3 TRP A 34 6.336 -1.829 -19.260 1.00 55.54 C ATOM 390 CH2 TRP A 34 6.926 -3.022 -19.698 1.00 52.31 C ATOM 0 H TRP A 34 1.491 -3.620 -15.383 1.00 4.41 H new ATOM 0 HA TRP A 34 3.398 -1.553 -16.248 1.00 24.34 H new ATOM 0 HB2 TRP A 34 1.053 -2.965 -17.569 1.00 51.31 H new ATOM 0 HB3 TRP A 34 1.874 -1.601 -18.301 1.00 51.31 H new ATOM 0 HD1 TRP A 34 2.048 -5.303 -18.121 1.00 2.41 H new ATOM 0 HE1 TRP A 34 4.244 -6.204 -19.150 1.00 53.15 H new ATOM 0 HE3 TRP A 34 4.607 -0.888 -18.410 1.00 42.13 H new ATOM 0 HZ2 TRP A 34 6.713 -5.132 -19.965 1.00 25.22 H new ATOM 0 HZ3 TRP A 34 6.892 -0.906 -19.327 1.00 55.54 H new ATOM 0 HH2 TRP A 34 7.929 -3.001 -20.099 1.00 52.31 H new ATOM 401 N GLU A 35 0.695 -0.926 -14.787 1.00 32.54 N ATOM 402 CA GLU A 35 -0.224 0.109 -14.328 1.00 60.10 C ATOM 403 C GLU A 35 0.130 0.563 -12.915 1.00 33.02 C ATOM 404 O GLU A 35 0.820 -0.142 -12.178 1.00 12.11 O ATOM 405 CB GLU A 35 -1.665 -0.404 -14.365 1.00 71.01 C ATOM 406 CG GLU A 35 -1.824 -1.814 -13.820 1.00 44.45 C ATOM 407 CD GLU A 35 -3.268 -2.274 -13.804 1.00 15.51 C ATOM 408 OE1 GLU A 35 -4.068 -1.691 -13.042 1.00 73.31 O ATOM 409 OE2 GLU A 35 -3.599 -3.216 -14.554 1.00 21.24 O ATOM 0 H GLU A 35 0.697 -1.771 -14.216 1.00 32.54 H new ATOM 0 HA GLU A 35 -0.133 0.963 -14.999 1.00 60.10 H new ATOM 0 HB2 GLU A 35 -2.297 0.272 -13.790 1.00 71.01 H new ATOM 0 HB3 GLU A 35 -2.024 -0.379 -15.394 1.00 71.01 H new ATOM 0 HG2 GLU A 35 -1.234 -2.502 -14.426 1.00 44.45 H new ATOM 0 HG3 GLU A 35 -1.422 -1.856 -12.808 1.00 44.45 H new ATOM 416 N LYS A 36 -0.348 1.746 -12.543 1.00 64.10 N ATOM 417 CA LYS A 36 -0.084 2.296 -11.219 1.00 1.13 C ATOM 418 C LYS A 36 -0.946 1.611 -10.163 1.00 63.42 C ATOM 419 O LYS A 36 -2.169 1.745 -10.144 1.00 34.34 O ATOM 420 CB LYS A 36 -0.349 3.803 -11.208 1.00 44.41 C ATOM 421 CG LYS A 36 0.354 4.536 -10.079 1.00 2.44 C ATOM 422 CD LYS A 36 -0.518 5.638 -9.501 1.00 34.25 C ATOM 423 CE LYS A 36 0.146 6.307 -8.308 1.00 4.44 C ATOM 424 NZ LYS A 36 0.152 5.425 -7.108 1.00 63.22 N ATOM 0 H LYS A 36 -0.921 2.342 -13.141 1.00 64.10 H new ATOM 0 HA LYS A 36 0.964 2.115 -10.981 1.00 1.13 H new ATOM 0 HB2 LYS A 36 -0.029 4.227 -12.160 1.00 44.41 H new ATOM 0 HB3 LYS A 36 -1.423 3.974 -11.128 1.00 44.41 H new ATOM 0 HG2 LYS A 36 0.617 3.828 -9.293 1.00 2.44 H new ATOM 0 HG3 LYS A 36 1.286 4.964 -10.447 1.00 2.44 H new ATOM 0 HD2 LYS A 36 -0.722 6.383 -10.270 1.00 34.25 H new ATOM 0 HD3 LYS A 36 -1.479 5.222 -9.198 1.00 34.25 H new ATOM 0 HE2 LYS A 36 1.170 6.575 -8.566 1.00 4.44 H new ATOM 0 HE3 LYS A 36 -0.377 7.234 -8.074 1.00 4.44 H new ATOM 0 HZ1 LYS A 36 0.504 5.958 -6.287 1.00 63.22 H new ATOM 0 HZ2 LYS A 36 -0.815 5.093 -6.916 1.00 63.22 H new ATOM 0 HZ3 LYS A 36 0.771 4.607 -7.281 1.00 63.22 H new ATOM 438 N PRO A 37 -0.294 0.859 -9.263 1.00 55.11 N ATOM 439 CA PRO A 37 -0.982 0.140 -8.187 1.00 30.42 C ATOM 440 C PRO A 37 -1.553 1.082 -7.132 1.00 73.55 C ATOM 441 O PRO A 37 -0.959 1.274 -6.071 1.00 54.24 O ATOM 442 CB PRO A 37 0.121 -0.733 -7.583 1.00 32.33 C ATOM 443 CG PRO A 37 1.388 -0.016 -7.899 1.00 74.24 C ATOM 444 CD PRO A 37 1.163 0.654 -9.226 1.00 43.45 C ATOM 0 HA PRO A 37 -1.838 -0.425 -8.557 1.00 30.42 H new ATOM 0 HB2 PRO A 37 -0.010 -0.849 -6.507 1.00 32.33 H new ATOM 0 HB3 PRO A 37 0.114 -1.734 -8.015 1.00 32.33 H new ATOM 0 HG2 PRO A 37 1.625 0.716 -7.127 1.00 74.24 H new ATOM 0 HG3 PRO A 37 2.227 -0.710 -7.949 1.00 74.24 H new ATOM 0 HD2 PRO A 37 1.703 1.598 -9.296 1.00 43.45 H new ATOM 0 HD3 PRO A 37 1.502 0.031 -10.053 1.00 43.45 H new ATOM 452 N ASP A 38 -2.709 1.665 -7.431 1.00 44.22 N ATOM 453 CA ASP A 38 -3.361 2.586 -6.508 1.00 11.41 C ATOM 454 C ASP A 38 -4.466 1.881 -5.727 1.00 4.32 C ATOM 455 O ASP A 38 -4.523 1.965 -4.500 1.00 3.51 O ATOM 456 CB ASP A 38 -3.940 3.780 -7.269 1.00 3.32 C ATOM 457 CG ASP A 38 -4.590 4.794 -6.348 1.00 22.13 C ATOM 458 OD1 ASP A 38 -4.002 5.094 -5.288 1.00 13.32 O ATOM 459 OD2 ASP A 38 -5.687 5.286 -6.686 1.00 43.14 O ATOM 0 H ASP A 38 -3.213 1.516 -8.305 1.00 44.22 H new ATOM 0 HA ASP A 38 -2.612 2.944 -5.801 1.00 11.41 H new ATOM 0 HB2 ASP A 38 -3.146 4.265 -7.836 1.00 3.32 H new ATOM 0 HB3 ASP A 38 -4.676 3.425 -7.991 1.00 3.32 H new ATOM 464 N ASP A 39 -5.341 1.188 -6.446 1.00 32.22 N ATOM 465 CA ASP A 39 -6.445 0.468 -5.820 1.00 64.05 C ATOM 466 C ASP A 39 -5.955 -0.828 -5.182 1.00 74.55 C ATOM 467 O ASP A 39 -5.168 -1.543 -5.800 1.00 24.52 O ATOM 468 CB ASP A 39 -7.533 0.165 -6.851 1.00 71.33 C ATOM 469 CG ASP A 39 -6.983 -0.512 -8.092 1.00 14.52 C ATOM 470 OD1 ASP A 39 -6.858 -1.754 -8.083 1.00 45.34 O ATOM 471 OD2 ASP A 39 -6.678 0.202 -9.071 1.00 32.42 O ATOM 0 H ASP A 39 -5.308 1.109 -7.462 1.00 32.22 H new ATOM 0 HA ASP A 39 -6.863 1.101 -5.038 1.00 64.05 H new ATOM 0 HB2 ASP A 39 -8.291 -0.474 -6.398 1.00 71.33 H new ATOM 0 HB3 ASP A 39 -8.028 1.093 -7.136 1.00 71.33 H new TER 476 ASP A 39 ATOM 477 N GLY B 1 17.914 2.442 -15.579 1.00 62.22 N ATOM 478 CA GLY B 1 18.095 1.194 -16.297 1.00 63.22 C ATOM 479 C GLY B 1 19.177 0.325 -15.686 1.00 50.14 C ATOM 480 O GLY B 1 19.176 -0.893 -15.860 1.00 72.51 O ATOM 0 H1 GLY B 1 17.050 2.913 -15.914 1.00 62.22 H new ATOM 0 H2 GLY B 1 17.830 2.248 -14.561 1.00 62.22 H new ATOM 0 H3 GLY B 1 18.733 3.061 -15.747 1.00 62.22 H new ATOM 0 HA2 GLY B 1 17.154 0.644 -16.307 1.00 63.22 H new ATOM 0 HA3 GLY B 1 18.349 1.409 -17.335 1.00 63.22 H new ATOM 484 N SER B 2 20.104 0.953 -14.970 1.00 50.21 N ATOM 485 CA SER B 2 21.200 0.230 -14.336 1.00 10.00 C ATOM 486 C SER B 2 20.697 -0.590 -13.152 1.00 75.43 C ATOM 487 O SER B 2 20.013 -0.073 -12.268 1.00 41.11 O ATOM 488 CB SER B 2 22.282 1.207 -13.871 1.00 32.31 C ATOM 489 OG SER B 2 23.481 0.524 -13.550 1.00 65.01 O ATOM 0 H SER B 2 20.118 1.961 -14.814 1.00 50.21 H new ATOM 0 HA SER B 2 21.627 -0.451 -15.072 1.00 10.00 H new ATOM 0 HB2 SER B 2 22.476 1.940 -14.654 1.00 32.31 H new ATOM 0 HB3 SER B 2 21.929 1.758 -12.999 1.00 32.31 H new ATOM 0 HG SER B 2 24.157 1.170 -13.257 1.00 65.01 H new ATOM 495 N THR B 3 21.039 -1.875 -13.142 1.00 4.11 N ATOM 496 CA THR B 3 20.622 -2.769 -12.069 1.00 4.41 C ATOM 497 C THR B 3 19.142 -2.591 -11.750 1.00 24.33 C ATOM 498 O THR B 3 18.745 -2.588 -10.585 1.00 1.10 O ATOM 499 CB THR B 3 21.444 -2.531 -10.788 1.00 43.51 C ATOM 500 OG1 THR B 3 21.612 -1.126 -10.568 1.00 2.42 O ATOM 501 CG2 THR B 3 22.807 -3.200 -10.887 1.00 52.22 C ATOM 0 H THR B 3 21.604 -2.320 -13.866 1.00 4.11 H new ATOM 0 HA THR B 3 20.796 -3.786 -12.419 1.00 4.41 H new ATOM 0 HB THR B 3 20.902 -2.968 -9.949 1.00 43.51 H new ATOM 0 HG1 THR B 3 20.804 -0.651 -10.855 1.00 2.42 H new ATOM 0 HG21 THR B 3 23.369 -3.018 -9.971 1.00 52.22 H new ATOM 0 HG22 THR B 3 22.676 -4.273 -11.025 1.00 52.22 H new ATOM 0 HG23 THR B 3 23.353 -2.789 -11.736 1.00 52.22 H new ATOM 509 N ALA B 4 18.330 -2.445 -12.792 1.00 5.14 N ATOM 510 CA ALA B 4 16.893 -2.270 -12.622 1.00 4.15 C ATOM 511 C ALA B 4 16.194 -3.613 -12.444 1.00 21.31 C ATOM 512 O ALA B 4 16.724 -4.668 -12.795 1.00 41.41 O ATOM 513 CB ALA B 4 16.309 -1.521 -13.810 1.00 74.41 C ATOM 0 H ALA B 4 18.643 -2.444 -13.763 1.00 5.14 H new ATOM 0 HA ALA B 4 16.727 -1.682 -11.719 1.00 4.15 H new ATOM 0 HB1 ALA B 4 15.235 -1.397 -13.670 1.00 74.41 H new ATOM 0 HB2 ALA B 4 16.780 -0.541 -13.890 1.00 74.41 H new ATOM 0 HB3 ALA B 4 16.493 -2.087 -14.723 1.00 74.41 H new ATOM 519 N PRO B 5 14.975 -3.577 -11.885 1.00 23.51 N ATOM 520 CA PRO B 5 14.177 -4.784 -11.648 1.00 24.22 C ATOM 521 C PRO B 5 13.672 -5.409 -12.944 1.00 2.03 C ATOM 522 O PRO B 5 13.747 -4.814 -14.019 1.00 3.53 O ATOM 523 CB PRO B 5 13.004 -4.274 -10.807 1.00 63.21 C ATOM 524 CG PRO B 5 12.884 -2.832 -11.161 1.00 13.04 C ATOM 525 CD PRO B 5 14.282 -2.356 -11.442 1.00 21.21 C ATOM 0 HA PRO B 5 14.758 -5.568 -11.163 1.00 24.22 H new ATOM 0 HB2 PRO B 5 12.087 -4.816 -11.037 1.00 63.21 H new ATOM 0 HB3 PRO B 5 13.194 -4.406 -9.742 1.00 63.21 H new ATOM 0 HG2 PRO B 5 12.243 -2.696 -12.032 1.00 13.04 H new ATOM 0 HG3 PRO B 5 12.436 -2.266 -10.344 1.00 13.04 H new ATOM 0 HD2 PRO B 5 14.297 -1.584 -12.211 1.00 21.21 H new ATOM 0 HD3 PRO B 5 14.748 -1.930 -10.553 1.00 21.21 H new ATOM 533 N PRO B 6 13.144 -6.638 -12.843 1.00 1.23 N ATOM 534 CA PRO B 6 12.615 -7.369 -13.997 1.00 70.55 C ATOM 535 C PRO B 6 11.327 -6.754 -14.533 1.00 41.44 C ATOM 536 O PRO B 6 10.774 -5.829 -13.937 1.00 34.14 O ATOM 537 CB PRO B 6 12.346 -8.769 -13.438 1.00 42.30 C ATOM 538 CG PRO B 6 12.136 -8.559 -11.978 1.00 54.02 C ATOM 539 CD PRO B 6 13.022 -7.407 -11.593 1.00 64.31 C ATOM 0 HA PRO B 6 13.308 -7.357 -14.839 1.00 70.55 H new ATOM 0 HB2 PRO B 6 11.469 -9.220 -13.903 1.00 42.30 H new ATOM 0 HB3 PRO B 6 13.186 -9.438 -13.625 1.00 42.30 H new ATOM 0 HG2 PRO B 6 11.091 -8.336 -11.762 1.00 54.02 H new ATOM 0 HG3 PRO B 6 12.394 -9.455 -11.414 1.00 54.02 H new ATOM 0 HD2 PRO B 6 12.581 -6.810 -10.795 1.00 64.31 H new ATOM 0 HD3 PRO B 6 13.993 -7.749 -11.235 1.00 64.31 H new ATOM 547 N LEU B 7 10.854 -7.271 -15.662 1.00 23.32 N ATOM 548 CA LEU B 7 9.630 -6.772 -16.278 1.00 70.34 C ATOM 549 C LEU B 7 8.426 -7.606 -15.852 1.00 23.33 C ATOM 550 O LEU B 7 8.520 -8.817 -15.647 1.00 50.21 O ATOM 551 CB LEU B 7 9.761 -6.787 -17.802 1.00 54.15 C ATOM 552 CG LEU B 7 9.668 -5.428 -18.497 1.00 43.21 C ATOM 553 CD1 LEU B 7 10.599 -4.425 -17.833 1.00 15.42 C ATOM 554 CD2 LEU B 7 9.995 -5.562 -19.977 1.00 62.12 C ATOM 0 H LEU B 7 11.300 -8.036 -16.169 1.00 23.32 H new ATOM 0 HA LEU B 7 9.475 -5.747 -15.942 1.00 70.34 H new ATOM 0 HB2 LEU B 7 10.718 -7.240 -18.060 1.00 54.15 H new ATOM 0 HB3 LEU B 7 8.983 -7.434 -18.207 1.00 54.15 H new ATOM 0 HG LEU B 7 8.645 -5.062 -18.403 1.00 43.21 H new ATOM 0 HD11 LEU B 7 10.520 -3.464 -18.341 1.00 15.42 H new ATOM 0 HD12 LEU B 7 10.319 -4.307 -16.786 1.00 15.42 H new ATOM 0 HD13 LEU B 7 11.626 -4.785 -17.896 1.00 15.42 H new ATOM 0 HD21 LEU B 7 9.924 -4.585 -20.455 1.00 62.12 H new ATOM 0 HD22 LEU B 7 11.007 -5.950 -20.092 1.00 62.12 H new ATOM 0 HD23 LEU B 7 9.289 -6.248 -20.445 1.00 62.12 H new ATOM 566 N PRO B 8 7.267 -6.946 -15.716 1.00 33.10 N ATOM 567 CA PRO B 8 6.021 -7.607 -15.315 1.00 64.54 C ATOM 568 C PRO B 8 5.481 -8.532 -16.401 1.00 12.11 C ATOM 569 O PRO B 8 4.595 -8.153 -17.167 1.00 35.41 O ATOM 570 CB PRO B 8 5.060 -6.440 -15.079 1.00 73.14 C ATOM 571 CG PRO B 8 5.587 -5.337 -15.930 1.00 45.20 C ATOM 572 CD PRO B 8 7.082 -5.503 -15.944 1.00 31.03 C ATOM 0 HA PRO B 8 6.160 -8.245 -14.442 1.00 64.54 H new ATOM 0 HB2 PRO B 8 4.040 -6.704 -15.360 1.00 73.14 H new ATOM 0 HB3 PRO B 8 5.037 -6.153 -14.028 1.00 73.14 H new ATOM 0 HG2 PRO B 8 5.179 -5.393 -16.939 1.00 45.20 H new ATOM 0 HG3 PRO B 8 5.306 -4.364 -15.526 1.00 45.20 H new ATOM 0 HD2 PRO B 8 7.512 -5.188 -16.895 1.00 31.03 H new ATOM 0 HD3 PRO B 8 7.560 -4.909 -15.165 1.00 31.03 H new ATOM 580 N ARG B 9 6.020 -9.745 -16.461 1.00 34.34 N ATOM 581 CA ARG B 9 5.591 -10.723 -17.453 1.00 63.43 C ATOM 582 C ARG B 9 4.523 -11.650 -16.878 1.00 45.44 C ATOM 583 O ARG B 9 4.085 -12.592 -17.538 1.00 23.31 O ATOM 584 CB ARG B 9 6.786 -11.545 -17.939 1.00 64.33 C ATOM 585 CG ARG B 9 7.667 -10.809 -18.936 1.00 74.54 C ATOM 586 CD ARG B 9 7.105 -10.898 -20.347 1.00 13.33 C ATOM 587 NE ARG B 9 6.071 -9.895 -20.588 1.00 13.13 N ATOM 588 CZ ARG B 9 6.321 -8.596 -20.710 1.00 11.03 C ATOM 589 NH1 ARG B 9 7.564 -8.145 -20.614 1.00 60.13 N ATOM 590 NH2 ARG B 9 5.326 -7.745 -20.928 1.00 63.22 N ATOM 0 H ARG B 9 6.755 -10.074 -15.834 1.00 34.34 H new ATOM 0 HA ARG B 9 5.162 -10.183 -18.297 1.00 63.43 H new ATOM 0 HB2 ARG B 9 7.390 -11.836 -17.079 1.00 64.33 H new ATOM 0 HB3 ARG B 9 6.421 -12.464 -18.398 1.00 64.33 H new ATOM 0 HG2 ARG B 9 7.754 -9.763 -18.643 1.00 74.54 H new ATOM 0 HG3 ARG B 9 8.672 -11.231 -18.916 1.00 74.54 H new ATOM 0 HD2 ARG B 9 7.912 -10.767 -21.068 1.00 13.33 H new ATOM 0 HD3 ARG B 9 6.690 -11.893 -20.510 1.00 13.33 H new ATOM 0 HE ARG B 9 5.104 -10.209 -20.667 1.00 13.13 H new ATOM 0 HH11 ARG B 9 8.331 -8.796 -20.446 1.00 60.13 H new ATOM 0 HH12 ARG B 9 7.753 -7.147 -20.708 1.00 60.13 H new ATOM 0 HH21 ARG B 9 4.368 -8.088 -21.002 1.00 63.22 H new ATOM 0 HH22 ARG B 9 5.519 -6.748 -21.021 1.00 63.22 H new TER 604 ARG B 9