USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 226 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= 0.976 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.494 K(o=1.5,f=-3.6) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.127) USER MOD Single : A 17 SER OG : rot 139:sc= -0.224 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.701 USER MOD Single : A 23 TYR OH : rot -118:sc= 0.195 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.45 K(o=-1.4,f=-12!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.46 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 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -170:sc= -0.411 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.183 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 5.850 -2.226 -2.213 1.00 34.34 N ATOM 9 CA SER A 11 7.292 -2.389 -2.351 1.00 1.04 C ATOM 10 C SER A 11 7.691 -2.475 -3.821 1.00 32.43 C ATOM 11 O SER A 11 8.785 -2.932 -4.152 1.00 50.23 O ATOM 12 CB SER A 11 7.758 -3.644 -1.609 1.00 43.54 C ATOM 13 OG SER A 11 8.641 -3.312 -0.551 1.00 60.44 O ATOM 0 HA SER A 11 7.775 -1.516 -1.912 1.00 1.04 H new ATOM 0 HB2 SER A 11 6.894 -4.178 -1.212 1.00 43.54 H new ATOM 0 HB3 SER A 11 8.257 -4.318 -2.305 1.00 43.54 H new ATOM 0 HG SER A 11 8.923 -4.130 -0.091 1.00 60.44 H new ATOM 19 N TRP A 12 6.795 -2.034 -4.697 1.00 25.05 N ATOM 20 CA TRP A 12 7.053 -2.061 -6.132 1.00 30.11 C ATOM 21 C TRP A 12 7.835 -0.827 -6.568 1.00 71.01 C ATOM 22 O TRP A 12 8.009 0.116 -5.795 1.00 55.14 O ATOM 23 CB TRP A 12 5.736 -2.146 -6.906 1.00 2.45 C ATOM 24 CG TRP A 12 4.958 -3.394 -6.618 1.00 55.44 C ATOM 25 CD1 TRP A 12 4.370 -3.739 -5.435 1.00 53.20 C ATOM 26 CD2 TRP A 12 4.684 -4.462 -7.531 1.00 62.22 C ATOM 27 NE1 TRP A 12 3.747 -4.958 -5.557 1.00 43.22 N ATOM 28 CE2 TRP A 12 3.925 -5.422 -6.834 1.00 31.04 C ATOM 29 CE3 TRP A 12 5.005 -4.701 -8.870 1.00 40.12 C ATOM 30 CZ2 TRP A 12 3.484 -6.600 -7.431 1.00 44.12 C ATOM 31 CZ3 TRP A 12 4.567 -5.871 -9.462 1.00 4.53 C ATOM 32 CH2 TRP A 12 3.813 -6.808 -8.743 1.00 41.32 C ATOM 0 H TRP A 12 5.884 -1.654 -4.439 1.00 25.05 H new ATOM 0 HA TRP A 12 7.653 -2.944 -6.352 1.00 30.11 H new ATOM 0 HB2 TRP A 12 5.122 -1.279 -6.661 1.00 2.45 H new ATOM 0 HB3 TRP A 12 5.947 -2.096 -7.974 1.00 2.45 H new ATOM 0 HD1 TRP A 12 4.391 -3.142 -4.535 1.00 53.20 H new ATOM 0 HE1 TRP A 12 3.235 -5.439 -4.817 1.00 43.22 H new ATOM 0 HE3 TRP A 12 5.585 -3.984 -9.432 1.00 40.12 H new ATOM 0 HZ2 TRP A 12 2.903 -7.324 -6.878 1.00 44.12 H new ATOM 0 HZ3 TRP A 12 4.810 -6.066 -10.496 1.00 4.53 H new ATOM 0 HH2 TRP A 12 3.485 -7.712 -9.234 1.00 41.32 H new ATOM 43 N THR A 13 8.305 -0.839 -7.812 1.00 4.55 N ATOM 44 CA THR A 13 9.070 0.280 -8.350 1.00 33.52 C ATOM 45 C THR A 13 8.615 0.627 -9.763 1.00 23.51 C ATOM 46 O THR A 13 8.725 -0.189 -10.677 1.00 61.43 O ATOM 47 CB THR A 13 10.579 -0.029 -8.369 1.00 73.13 C ATOM 48 OG1 THR A 13 10.816 -1.272 -9.040 1.00 31.15 O ATOM 49 CG2 THR A 13 11.136 -0.095 -6.955 1.00 71.23 C ATOM 0 H THR A 13 8.169 -1.611 -8.465 1.00 4.55 H new ATOM 0 HA THR A 13 8.890 1.132 -7.694 1.00 33.52 H new ATOM 0 HB THR A 13 11.085 0.774 -8.904 1.00 73.13 H new ATOM 0 HG1 THR A 13 11.640 -1.207 -9.567 1.00 31.15 H new ATOM 0 HG21 THR A 13 12.203 -0.314 -6.994 1.00 71.23 H new ATOM 0 HG22 THR A 13 10.980 0.862 -6.458 1.00 71.23 H new ATOM 0 HG23 THR A 13 10.624 -0.880 -6.399 1.00 71.23 H new ATOM 57 N GLU A 14 8.105 1.842 -9.934 1.00 4.31 N ATOM 58 CA GLU A 14 7.634 2.296 -11.237 1.00 63.02 C ATOM 59 C GLU A 14 8.806 2.542 -12.183 1.00 52.55 C ATOM 60 O GLU A 14 9.574 3.489 -12.006 1.00 34.33 O ATOM 61 CB GLU A 14 6.807 3.574 -11.088 1.00 51.44 C ATOM 62 CG GLU A 14 6.242 4.090 -12.401 1.00 74.23 C ATOM 63 CD GLU A 14 5.972 5.582 -12.375 1.00 34.34 C ATOM 64 OE1 GLU A 14 5.793 6.133 -11.269 1.00 12.23 O ATOM 65 OE2 GLU A 14 5.939 6.198 -13.461 1.00 24.43 O ATOM 0 H GLU A 14 8.007 2.530 -9.187 1.00 4.31 H new ATOM 0 HA GLU A 14 7.005 1.513 -11.661 1.00 63.02 H new ATOM 0 HB2 GLU A 14 5.985 3.386 -10.397 1.00 51.44 H new ATOM 0 HB3 GLU A 14 7.429 4.349 -10.640 1.00 51.44 H new ATOM 0 HG2 GLU A 14 6.941 3.865 -13.206 1.00 74.23 H new ATOM 0 HG3 GLU A 14 5.316 3.561 -12.626 1.00 74.23 H new ATOM 72 N HIS A 15 8.937 1.684 -13.190 1.00 31.23 N ATOM 73 CA HIS A 15 10.015 1.808 -14.165 1.00 35.51 C ATOM 74 C HIS A 15 9.474 2.260 -15.518 1.00 34.21 C ATOM 75 O HIS A 15 8.266 2.428 -15.691 1.00 63.22 O ATOM 76 CB HIS A 15 10.750 0.475 -14.316 1.00 14.41 C ATOM 77 CG HIS A 15 11.580 0.111 -13.124 1.00 1.11 C ATOM 78 ND1 HIS A 15 12.861 0.581 -12.927 1.00 44.13 N ATOM 79 CD2 HIS A 15 11.305 -0.682 -12.062 1.00 14.52 C ATOM 80 CE1 HIS A 15 13.339 0.092 -11.797 1.00 31.12 C ATOM 81 NE2 HIS A 15 12.413 -0.677 -11.252 1.00 25.11 N ATOM 0 H HIS A 15 8.310 0.896 -13.352 1.00 31.23 H new ATOM 0 HA HIS A 15 10.715 2.561 -13.803 1.00 35.51 H new ATOM 0 HB2 HIS A 15 10.020 -0.315 -14.495 1.00 14.41 H new ATOM 0 HB3 HIS A 15 11.392 0.521 -15.195 1.00 14.41 H new ATOM 0 HD1 HIS A 15 13.362 1.209 -13.556 1.00 44.13 H new ATOM 0 HD2 HIS A 15 10.385 -1.219 -11.885 1.00 14.52 H new ATOM 0 HE1 HIS A 15 14.319 0.287 -11.388 1.00 31.12 H new ATOM 89 N LYS A 16 10.375 2.456 -16.474 1.00 52.23 N ATOM 90 CA LYS A 16 9.989 2.889 -17.812 1.00 64.53 C ATOM 91 C LYS A 16 10.515 1.922 -18.869 1.00 32.11 C ATOM 92 O LYS A 16 11.723 1.720 -18.994 1.00 13.44 O ATOM 93 CB LYS A 16 10.518 4.298 -18.087 1.00 43.03 C ATOM 94 CG LYS A 16 9.671 5.084 -19.074 1.00 25.25 C ATOM 95 CD LYS A 16 8.472 5.722 -18.394 1.00 34.22 C ATOM 96 CE LYS A 16 7.684 6.596 -19.358 1.00 63.20 C ATOM 97 NZ LYS A 16 8.443 7.817 -19.745 1.00 51.23 N ATOM 0 H LYS A 16 11.378 2.322 -16.347 1.00 52.23 H new ATOM 0 HA LYS A 16 8.900 2.900 -17.863 1.00 64.53 H new ATOM 0 HB2 LYS A 16 10.570 4.848 -17.147 1.00 43.03 H new ATOM 0 HB3 LYS A 16 11.536 4.226 -18.471 1.00 43.03 H new ATOM 0 HG2 LYS A 16 10.280 5.858 -19.542 1.00 25.25 H new ATOM 0 HG3 LYS A 16 9.330 4.422 -19.870 1.00 25.25 H new ATOM 0 HD2 LYS A 16 7.823 4.943 -17.993 1.00 34.22 H new ATOM 0 HD3 LYS A 16 8.809 6.323 -17.549 1.00 34.22 H new ATOM 0 HE2 LYS A 16 7.439 6.022 -20.252 1.00 63.20 H new ATOM 0 HE3 LYS A 16 6.740 6.886 -18.897 1.00 63.20 H new ATOM 0 HZ1 LYS A 16 7.812 8.473 -20.247 1.00 51.23 H new ATOM 0 HZ2 LYS A 16 8.815 8.280 -18.891 1.00 51.23 H new ATOM 0 HZ3 LYS A 16 9.233 7.552 -20.367 1.00 51.23 H new ATOM 111 N SER A 17 9.600 1.328 -19.628 1.00 72.22 N ATOM 112 CA SER A 17 9.971 0.381 -20.673 1.00 23.52 C ATOM 113 C SER A 17 10.822 1.058 -21.743 1.00 23.13 C ATOM 114 O SER A 17 10.804 2.278 -21.907 1.00 31.05 O ATOM 115 CB SER A 17 8.719 -0.226 -21.309 1.00 63.13 C ATOM 116 OG SER A 17 7.862 0.784 -21.812 1.00 43.23 O ATOM 0 H SER A 17 8.596 1.486 -19.539 1.00 72.22 H new ATOM 0 HA SER A 17 10.559 -0.414 -20.216 1.00 23.52 H new ATOM 0 HB2 SER A 17 9.007 -0.898 -22.117 1.00 63.13 H new ATOM 0 HB3 SER A 17 8.186 -0.825 -20.571 1.00 63.13 H new ATOM 0 HG SER A 17 7.501 0.504 -22.679 1.00 43.23 H new ATOM 122 N PRO A 18 11.587 0.248 -22.490 1.00 22.25 N ATOM 123 CA PRO A 18 12.460 0.745 -23.557 1.00 54.43 C ATOM 124 C PRO A 18 11.672 1.266 -24.754 1.00 55.43 C ATOM 125 O PRO A 18 12.246 1.801 -25.703 1.00 22.31 O ATOM 126 CB PRO A 18 13.277 -0.487 -23.951 1.00 21.51 C ATOM 127 CG PRO A 18 12.421 -1.646 -23.572 1.00 72.34 C ATOM 128 CD PRO A 18 11.659 -1.216 -22.349 1.00 71.34 C ATOM 0 HA PRO A 18 13.067 1.588 -23.227 1.00 54.43 H new ATOM 0 HB2 PRO A 18 13.498 -0.491 -25.018 1.00 21.51 H new ATOM 0 HB3 PRO A 18 14.233 -0.513 -23.427 1.00 21.51 H new ATOM 0 HG2 PRO A 18 11.741 -1.911 -24.382 1.00 72.34 H new ATOM 0 HG3 PRO A 18 13.027 -2.527 -23.364 1.00 72.34 H new ATOM 0 HD2 PRO A 18 10.667 -1.666 -22.315 1.00 71.34 H new ATOM 0 HD3 PRO A 18 12.172 -1.507 -21.433 1.00 71.34 H new ATOM 136 N ASP A 19 10.354 1.108 -24.703 1.00 74.33 N ATOM 137 CA ASP A 19 9.486 1.564 -25.783 1.00 62.22 C ATOM 138 C ASP A 19 8.928 2.952 -25.483 1.00 25.40 C ATOM 139 O ASP A 19 8.639 3.726 -26.394 1.00 62.11 O ATOM 140 CB ASP A 19 8.339 0.575 -25.997 1.00 22.10 C ATOM 141 CG ASP A 19 7.806 0.604 -27.416 1.00 1.51 C ATOM 142 OD1 ASP A 19 8.386 -0.083 -28.282 1.00 71.44 O ATOM 143 OD2 ASP A 19 6.809 1.315 -27.660 1.00 34.23 O ATOM 0 H ASP A 19 9.863 0.667 -23.925 1.00 74.33 H new ATOM 0 HA ASP A 19 10.081 1.621 -26.694 1.00 62.22 H new ATOM 0 HB2 ASP A 19 8.683 -0.432 -25.762 1.00 22.10 H new ATOM 0 HB3 ASP A 19 7.530 0.806 -25.304 1.00 22.10 H new ATOM 148 N GLY A 20 8.779 3.259 -24.198 1.00 21.31 N ATOM 149 CA GLY A 20 8.255 4.552 -23.800 1.00 43.44 C ATOM 150 C GLY A 20 7.095 4.435 -22.832 1.00 52.54 C ATOM 151 O GLY A 20 6.488 5.438 -22.457 1.00 14.43 O ATOM 0 H GLY A 20 9.012 2.635 -23.426 1.00 21.31 H new ATOM 0 HA2 GLY A 20 9.051 5.137 -23.339 1.00 43.44 H new ATOM 0 HA3 GLY A 20 7.931 5.098 -24.686 1.00 43.44 H new ATOM 155 N ARG A 21 6.784 3.208 -22.429 1.00 24.13 N ATOM 156 CA ARG A 21 5.687 2.963 -21.501 1.00 13.42 C ATOM 157 C ARG A 21 6.181 2.982 -20.057 1.00 53.42 C ATOM 158 O ARG A 21 7.272 3.474 -19.769 1.00 4.01 O ATOM 159 CB ARG A 21 5.022 1.620 -21.806 1.00 63.31 C ATOM 160 CG ARG A 21 4.923 1.313 -23.291 1.00 64.25 C ATOM 161 CD ARG A 21 4.362 -0.079 -23.537 1.00 14.15 C ATOM 162 NE ARG A 21 3.398 -0.095 -24.634 1.00 14.35 N ATOM 163 CZ ARG A 21 2.609 -1.129 -24.904 1.00 42.02 C ATOM 164 NH1 ARG A 21 2.670 -2.225 -24.161 1.00 71.42 N ATOM 165 NH2 ARG A 21 1.757 -1.067 -25.920 1.00 24.53 N ATOM 0 H ARG A 21 7.277 2.367 -22.731 1.00 24.13 H new ATOM 0 HA ARG A 21 4.954 3.760 -21.627 1.00 13.42 H new ATOM 0 HB2 ARG A 21 5.585 0.826 -21.316 1.00 63.31 H new ATOM 0 HB3 ARG A 21 4.021 1.614 -21.375 1.00 63.31 H new ATOM 0 HG2 ARG A 21 4.286 2.054 -23.775 1.00 64.25 H new ATOM 0 HG3 ARG A 21 5.910 1.394 -23.747 1.00 64.25 H new ATOM 0 HD2 ARG A 21 5.179 -0.764 -23.762 1.00 14.15 H new ATOM 0 HD3 ARG A 21 3.883 -0.442 -22.628 1.00 14.15 H new ATOM 0 HE ARG A 21 3.327 0.733 -25.225 1.00 14.35 H new ATOM 0 HH11 ARG A 21 3.324 -2.276 -23.380 1.00 71.42 H new ATOM 0 HH12 ARG A 21 2.063 -3.018 -24.370 1.00 71.42 H new ATOM 0 HH21 ARG A 21 1.708 -0.225 -26.494 1.00 24.53 H new ATOM 0 HH22 ARG A 21 1.151 -1.861 -26.127 1.00 24.53 H new ATOM 179 N THR A 22 5.369 2.444 -19.152 1.00 41.02 N ATOM 180 CA THR A 22 5.722 2.400 -17.739 1.00 0.42 C ATOM 181 C THR A 22 5.280 1.088 -17.102 1.00 13.11 C ATOM 182 O THR A 22 4.120 0.691 -17.217 1.00 61.44 O ATOM 183 CB THR A 22 5.089 3.572 -16.965 1.00 51.43 C ATOM 184 OG1 THR A 22 5.601 4.817 -17.456 1.00 33.52 O ATOM 185 CG2 THR A 22 5.373 3.454 -15.476 1.00 33.45 C ATOM 0 H THR A 22 4.462 2.033 -19.373 1.00 41.02 H new ATOM 0 HA THR A 22 6.808 2.481 -17.682 1.00 0.42 H new ATOM 0 HB THR A 22 4.010 3.538 -17.117 1.00 51.43 H new ATOM 0 HG1 THR A 22 5.193 5.557 -16.960 1.00 33.52 H new ATOM 0 HG21 THR A 22 4.916 4.293 -14.951 1.00 33.45 H new ATOM 0 HG22 THR A 22 4.957 2.520 -15.099 1.00 33.45 H new ATOM 0 HG23 THR A 22 6.450 3.465 -15.309 1.00 33.45 H new ATOM 193 N TYR A 23 6.210 0.419 -16.429 1.00 53.53 N ATOM 194 CA TYR A 23 5.915 -0.850 -15.775 1.00 5.10 C ATOM 195 C TYR A 23 6.520 -0.894 -14.375 1.00 33.02 C ATOM 196 O TYR A 23 7.660 -0.479 -14.165 1.00 30.50 O ATOM 197 CB TYR A 23 6.450 -2.014 -16.610 1.00 64.33 C ATOM 198 CG TYR A 23 7.949 -2.189 -16.516 1.00 44.41 C ATOM 199 CD1 TYR A 23 8.804 -1.489 -17.358 1.00 45.15 C ATOM 200 CD2 TYR A 23 8.511 -3.053 -15.584 1.00 14.43 C ATOM 201 CE1 TYR A 23 10.174 -1.646 -17.276 1.00 44.13 C ATOM 202 CE2 TYR A 23 9.880 -3.215 -15.493 1.00 54.34 C ATOM 203 CZ TYR A 23 10.707 -2.510 -16.342 1.00 42.41 C ATOM 204 OH TYR A 23 12.071 -2.668 -16.256 1.00 45.42 O ATOM 0 H TYR A 23 7.174 0.735 -16.322 1.00 53.53 H new ATOM 0 HA TYR A 23 4.832 -0.942 -15.687 1.00 5.10 H new ATOM 0 HB2 TYR A 23 5.964 -2.935 -16.287 1.00 64.33 H new ATOM 0 HB3 TYR A 23 6.176 -1.858 -17.653 1.00 64.33 H new ATOM 0 HD1 TYR A 23 8.390 -0.810 -18.089 1.00 45.15 H new ATOM 0 HD2 TYR A 23 7.866 -3.608 -14.919 1.00 14.43 H new ATOM 0 HE1 TYR A 23 10.824 -1.095 -17.940 1.00 44.13 H new ATOM 0 HE2 TYR A 23 10.300 -3.890 -14.762 1.00 54.34 H new ATOM 0 HH TYR A 23 12.305 -3.600 -16.448 1.00 45.42 H new ATOM 214 N TYR A 24 5.747 -1.400 -13.420 1.00 62.11 N ATOM 215 CA TYR A 24 6.204 -1.498 -12.039 1.00 11.31 C ATOM 216 C TYR A 24 6.918 -2.824 -11.793 1.00 54.44 C ATOM 217 O TYR A 24 6.752 -3.780 -12.550 1.00 71.44 O ATOM 218 CB TYR A 24 5.022 -1.356 -11.078 1.00 23.22 C ATOM 219 CG TYR A 24 4.261 -0.060 -11.241 1.00 3.15 C ATOM 220 CD1 TYR A 24 3.431 0.149 -12.335 1.00 30.32 C ATOM 221 CD2 TYR A 24 4.372 0.956 -10.299 1.00 51.11 C ATOM 222 CE1 TYR A 24 2.735 1.332 -12.488 1.00 35.23 C ATOM 223 CE2 TYR A 24 3.678 2.142 -10.443 1.00 50.01 C ATOM 224 CZ TYR A 24 2.861 2.325 -11.539 1.00 41.33 C ATOM 225 OH TYR A 24 2.168 3.505 -11.687 1.00 72.33 O ATOM 0 H TYR A 24 4.801 -1.748 -13.577 1.00 62.11 H new ATOM 0 HA TYR A 24 6.910 -0.688 -11.859 1.00 11.31 H new ATOM 0 HB2 TYR A 24 4.338 -2.191 -11.231 1.00 23.22 H new ATOM 0 HB3 TYR A 24 5.387 -1.427 -10.053 1.00 23.22 H new ATOM 0 HD1 TYR A 24 3.328 -0.627 -13.079 1.00 30.32 H new ATOM 0 HD2 TYR A 24 5.012 0.816 -9.440 1.00 51.11 H new ATOM 0 HE1 TYR A 24 2.096 1.479 -13.346 1.00 35.23 H new ATOM 0 HE2 TYR A 24 3.775 2.921 -9.702 1.00 50.01 H new ATOM 0 HH TYR A 24 2.366 4.098 -10.932 1.00 72.33 H new ATOM 235 N TYR A 25 7.712 -2.872 -10.730 1.00 34.13 N ATOM 236 CA TYR A 25 8.453 -4.079 -10.384 1.00 31.13 C ATOM 237 C TYR A 25 8.483 -4.285 -8.872 1.00 63.44 C ATOM 238 O TYR A 25 8.968 -3.434 -8.128 1.00 62.23 O ATOM 239 CB TYR A 25 9.880 -4.000 -10.928 1.00 3.34 C ATOM 240 CG TYR A 25 10.672 -5.274 -10.739 1.00 10.01 C ATOM 241 CD1 TYR A 25 11.164 -5.631 -9.490 1.00 4.12 C ATOM 242 CD2 TYR A 25 10.927 -6.122 -11.810 1.00 54.31 C ATOM 243 CE1 TYR A 25 11.889 -6.794 -9.313 1.00 52.22 C ATOM 244 CE2 TYR A 25 11.649 -7.287 -11.643 1.00 31.45 C ATOM 245 CZ TYR A 25 12.128 -7.619 -10.392 1.00 42.24 C ATOM 246 OH TYR A 25 12.848 -8.779 -10.220 1.00 41.23 O ATOM 0 H TYR A 25 7.859 -2.089 -10.093 1.00 34.13 H new ATOM 0 HA TYR A 25 7.945 -4.930 -10.838 1.00 31.13 H new ATOM 0 HB2 TYR A 25 9.842 -3.760 -11.991 1.00 3.34 H new ATOM 0 HB3 TYR A 25 10.403 -3.181 -10.435 1.00 3.34 H new ATOM 0 HD1 TYR A 25 10.977 -4.988 -8.642 1.00 4.12 H new ATOM 0 HD2 TYR A 25 10.554 -5.865 -12.790 1.00 54.31 H new ATOM 0 HE1 TYR A 25 12.266 -7.055 -8.335 1.00 52.22 H new ATOM 0 HE2 TYR A 25 11.838 -7.935 -12.486 1.00 31.45 H new ATOM 0 HH TYR A 25 12.926 -9.246 -11.078 1.00 41.23 H new ATOM 256 N ASN A 26 7.961 -5.424 -8.427 1.00 5.45 N ATOM 257 CA ASN A 26 7.928 -5.744 -7.004 1.00 42.41 C ATOM 258 C ASN A 26 9.321 -6.103 -6.495 1.00 34.23 C ATOM 259 O ASN A 26 9.876 -7.142 -6.853 1.00 24.22 O ATOM 260 CB ASN A 26 6.963 -6.901 -6.743 1.00 73.40 C ATOM 261 CG ASN A 26 6.553 -6.995 -5.286 1.00 22.41 C ATOM 262 OD1 ASN A 26 7.273 -6.541 -4.397 1.00 1.23 O ATOM 263 ND2 ASN A 26 5.392 -7.588 -5.035 1.00 34.10 N ATOM 0 H ASN A 26 7.556 -6.140 -9.030 1.00 5.45 H new ATOM 0 HA ASN A 26 7.580 -4.862 -6.466 1.00 42.41 H new ATOM 0 HB2 ASN A 26 6.074 -6.775 -7.360 1.00 73.40 H new ATOM 0 HB3 ASN A 26 7.432 -7.837 -7.047 1.00 73.40 H new ATOM 0 HD21 ASN A 26 5.065 -7.682 -4.074 1.00 34.10 H new ATOM 0 HD22 ASN A 26 4.827 -7.950 -5.804 1.00 34.10 H new ATOM 270 N THR A 27 9.880 -5.237 -5.656 1.00 11.25 N ATOM 271 CA THR A 27 11.207 -5.462 -5.097 1.00 0.12 C ATOM 272 C THR A 27 11.136 -6.325 -3.842 1.00 64.14 C ATOM 273 O THR A 27 12.143 -6.537 -3.167 1.00 32.10 O ATOM 274 CB THR A 27 11.905 -4.132 -4.753 1.00 34.33 C ATOM 275 OG1 THR A 27 11.545 -3.718 -3.430 1.00 32.30 O ATOM 276 CG2 THR A 27 11.525 -3.048 -5.750 1.00 33.02 C ATOM 0 H THR A 27 9.434 -4.373 -5.349 1.00 11.25 H new ATOM 0 HA THR A 27 11.787 -5.982 -5.860 1.00 0.12 H new ATOM 0 HB THR A 27 12.983 -4.289 -4.804 1.00 34.33 H new ATOM 0 HG1 THR A 27 10.624 -3.384 -3.431 1.00 32.30 H new ATOM 0 HG21 THR A 27 12.030 -2.118 -5.487 1.00 33.02 H new ATOM 0 HG22 THR A 27 11.826 -3.353 -6.752 1.00 33.02 H new ATOM 0 HG23 THR A 27 10.446 -2.894 -5.727 1.00 33.02 H new ATOM 284 N GLU A 28 9.941 -6.821 -3.537 1.00 42.12 N ATOM 285 CA GLU A 28 9.741 -7.661 -2.363 1.00 31.53 C ATOM 286 C GLU A 28 9.465 -9.106 -2.768 1.00 71.44 C ATOM 287 O GLU A 28 9.847 -10.045 -2.068 1.00 41.50 O ATOM 288 CB GLU A 28 8.583 -7.127 -1.517 1.00 74.54 C ATOM 289 CG GLU A 28 8.102 -8.104 -0.457 1.00 3.11 C ATOM 290 CD GLU A 28 9.192 -8.475 0.531 1.00 55.33 C ATOM 291 OE1 GLU A 28 10.021 -7.599 0.855 1.00 40.04 O ATOM 292 OE2 GLU A 28 9.215 -9.640 0.979 1.00 11.34 O ATOM 0 H GLU A 28 9.098 -6.656 -4.086 1.00 42.12 H new ATOM 0 HA GLU A 28 10.656 -7.636 -1.771 1.00 31.53 H new ATOM 0 HB2 GLU A 28 8.895 -6.202 -1.032 1.00 74.54 H new ATOM 0 HB3 GLU A 28 7.750 -6.877 -2.174 1.00 74.54 H new ATOM 0 HG2 GLU A 28 7.262 -7.666 0.082 1.00 3.11 H new ATOM 0 HG3 GLU A 28 7.733 -9.008 -0.942 1.00 3.11 H new ATOM 299 N THR A 29 8.797 -9.279 -3.905 1.00 44.43 N ATOM 300 CA THR A 29 8.468 -10.608 -4.404 1.00 41.44 C ATOM 301 C THR A 29 9.077 -10.844 -5.782 1.00 25.45 C ATOM 302 O THR A 29 8.922 -11.917 -6.365 1.00 21.53 O ATOM 303 CB THR A 29 6.944 -10.815 -4.488 1.00 10.25 C ATOM 304 OG1 THR A 29 6.618 -12.179 -4.197 1.00 44.34 O ATOM 305 CG2 THR A 29 6.422 -10.446 -5.868 1.00 63.21 C ATOM 0 H THR A 29 8.473 -8.514 -4.497 1.00 44.43 H new ATOM 0 HA THR A 29 8.887 -11.324 -3.696 1.00 41.44 H new ATOM 0 HB THR A 29 6.470 -10.164 -3.753 1.00 10.25 H new ATOM 0 HG1 THR A 29 5.647 -12.302 -4.251 1.00 44.34 H new ATOM 0 HG21 THR A 29 5.344 -10.601 -5.902 1.00 63.21 H new ATOM 0 HG22 THR A 29 6.645 -9.399 -6.073 1.00 63.21 H new ATOM 0 HG23 THR A 29 6.903 -11.073 -6.619 1.00 63.21 H new ATOM 313 N LYS A 30 9.773 -9.836 -6.297 1.00 34.10 N ATOM 314 CA LYS A 30 10.408 -9.934 -7.606 1.00 21.44 C ATOM 315 C LYS A 30 9.370 -10.168 -8.698 1.00 51.15 C ATOM 316 O LYS A 30 9.326 -11.237 -9.306 1.00 70.11 O ATOM 317 CB LYS A 30 11.435 -11.069 -7.613 1.00 4.34 C ATOM 318 CG LYS A 30 12.594 -10.846 -6.656 1.00 11.11 C ATOM 319 CD LYS A 30 12.327 -11.478 -5.300 1.00 61.43 C ATOM 320 CE LYS A 30 13.447 -11.180 -4.316 1.00 4.33 C ATOM 321 NZ LYS A 30 13.471 -12.154 -3.190 1.00 61.41 N ATOM 0 H LYS A 30 9.912 -8.941 -5.827 1.00 34.10 H new ATOM 0 HA LYS A 30 10.916 -8.991 -7.808 1.00 21.44 H new ATOM 0 HB2 LYS A 30 10.935 -12.002 -7.354 1.00 4.34 H new ATOM 0 HB3 LYS A 30 11.826 -11.187 -8.623 1.00 4.34 H new ATOM 0 HG2 LYS A 30 13.505 -11.267 -7.082 1.00 11.11 H new ATOM 0 HG3 LYS A 30 12.765 -9.777 -6.533 1.00 11.11 H new ATOM 0 HD2 LYS A 30 11.383 -11.104 -4.903 1.00 61.43 H new ATOM 0 HD3 LYS A 30 12.220 -12.557 -5.415 1.00 61.43 H new ATOM 0 HE2 LYS A 30 14.404 -11.204 -4.837 1.00 4.33 H new ATOM 0 HE3 LYS A 30 13.324 -10.171 -3.921 1.00 4.33 H new ATOM 0 HZ1 LYS A 30 14.249 -11.916 -2.542 1.00 61.41 H new ATOM 0 HZ2 LYS A 30 12.567 -12.113 -2.677 1.00 61.41 H new ATOM 0 HZ3 LYS A 30 13.614 -13.114 -3.564 1.00 61.41 H new ATOM 335 N GLN A 31 8.538 -9.161 -8.943 1.00 42.52 N ATOM 336 CA GLN A 31 7.501 -9.257 -9.964 1.00 24.31 C ATOM 337 C GLN A 31 7.507 -8.026 -10.864 1.00 62.42 C ATOM 338 O GLN A 31 8.398 -7.182 -10.772 1.00 64.34 O ATOM 339 CB GLN A 31 6.127 -9.420 -9.311 1.00 65.14 C ATOM 340 CG GLN A 31 5.402 -10.689 -9.730 1.00 12.33 C ATOM 341 CD GLN A 31 3.901 -10.499 -9.821 1.00 75.05 C ATOM 342 OE1 GLN A 31 3.177 -10.704 -8.847 1.00 35.32 O ATOM 343 NE2 GLN A 31 3.424 -10.105 -10.997 1.00 1.24 N ATOM 0 H GLN A 31 8.562 -8.269 -8.449 1.00 42.52 H new ATOM 0 HA GLN A 31 7.710 -10.133 -10.578 1.00 24.31 H new ATOM 0 HB2 GLN A 31 6.246 -9.420 -8.228 1.00 65.14 H new ATOM 0 HB3 GLN A 31 5.509 -8.558 -9.563 1.00 65.14 H new ATOM 0 HG2 GLN A 31 5.782 -11.018 -10.697 1.00 12.33 H new ATOM 0 HG3 GLN A 31 5.622 -11.482 -9.015 1.00 12.33 H new ATOM 0 HE21 GLN A 31 4.060 -9.947 -11.778 1.00 1.24 H new ATOM 0 HE22 GLN A 31 2.422 -9.961 -11.118 1.00 1.24 H new ATOM 352 N SER A 32 6.507 -7.931 -11.734 1.00 51.04 N ATOM 353 CA SER A 32 6.399 -6.805 -12.655 1.00 21.03 C ATOM 354 C SER A 32 4.976 -6.674 -13.189 1.00 31.14 C ATOM 355 O SER A 32 4.210 -7.639 -13.194 1.00 44.22 O ATOM 356 CB SER A 32 7.379 -6.974 -13.818 1.00 34.13 C ATOM 357 OG SER A 32 7.407 -8.317 -14.270 1.00 15.20 O ATOM 0 H SER A 32 5.760 -8.620 -11.821 1.00 51.04 H new ATOM 0 HA SER A 32 6.648 -5.896 -12.108 1.00 21.03 H new ATOM 0 HB2 SER A 32 7.091 -6.317 -14.639 1.00 34.13 H new ATOM 0 HB3 SER A 32 8.378 -6.672 -13.503 1.00 34.13 H new ATOM 0 HG SER A 32 8.148 -8.434 -14.901 1.00 15.20 H new ATOM 363 N THR A 33 4.627 -5.472 -13.637 1.00 61.23 N ATOM 364 CA THR A 33 3.296 -5.213 -14.172 1.00 45.33 C ATOM 365 C THR A 33 3.258 -3.893 -14.934 1.00 50.02 C ATOM 366 O THR A 33 4.145 -3.053 -14.784 1.00 12.45 O ATOM 367 CB THR A 33 2.238 -5.178 -13.054 1.00 2.44 C ATOM 368 OG1 THR A 33 0.947 -4.905 -13.609 1.00 71.42 O ATOM 369 CG2 THR A 33 2.583 -4.120 -12.016 1.00 13.02 C ATOM 0 H THR A 33 5.248 -4.663 -13.640 1.00 61.23 H new ATOM 0 HA THR A 33 3.065 -6.031 -14.855 1.00 45.33 H new ATOM 0 HB THR A 33 2.224 -6.153 -12.566 1.00 2.44 H new ATOM 0 HG1 THR A 33 0.253 -5.193 -12.980 1.00 71.42 H new ATOM 0 HG21 THR A 33 1.822 -4.114 -11.236 1.00 13.02 H new ATOM 0 HG22 THR A 33 3.553 -4.347 -11.574 1.00 13.02 H new ATOM 0 HG23 THR A 33 2.622 -3.141 -12.493 1.00 13.02 H new ATOM 377 N TRP A 34 2.226 -3.717 -15.751 1.00 70.23 N ATOM 378 CA TRP A 34 2.072 -2.498 -16.537 1.00 3.23 C ATOM 379 C TRP A 34 1.138 -1.515 -15.839 1.00 62.11 C ATOM 380 O TRP A 34 0.932 -0.399 -16.313 1.00 42.44 O ATOM 381 CB TRP A 34 1.536 -2.829 -17.930 1.00 40.54 C ATOM 382 CG TRP A 34 2.531 -3.540 -18.796 1.00 43.35 C ATOM 383 CD1 TRP A 34 2.492 -4.848 -19.186 1.00 55.02 C ATOM 384 CD2 TRP A 34 3.715 -2.982 -19.378 1.00 13.41 C ATOM 385 NE1 TRP A 34 3.579 -5.137 -19.975 1.00 51.20 N ATOM 386 CE2 TRP A 34 4.344 -4.008 -20.108 1.00 60.55 C ATOM 387 CE3 TRP A 34 4.303 -1.714 -19.354 1.00 73.24 C ATOM 388 CZ2 TRP A 34 5.532 -3.805 -20.806 1.00 55.13 C ATOM 389 CZ3 TRP A 34 5.481 -1.514 -20.047 1.00 44.22 C ATOM 390 CH2 TRP A 34 6.085 -2.554 -20.766 1.00 23.21 C ATOM 0 H TRP A 34 1.483 -4.403 -15.887 1.00 70.23 H new ATOM 0 HA TRP A 34 3.052 -2.032 -16.635 1.00 3.23 H new ATOM 0 HB2 TRP A 34 0.644 -3.448 -17.831 1.00 40.54 H new ATOM 0 HB3 TRP A 34 1.230 -1.906 -18.423 1.00 40.54 H new ATOM 0 HD1 TRP A 34 1.720 -5.552 -18.914 1.00 55.02 H new ATOM 0 HE1 TRP A 34 3.783 -6.044 -20.394 1.00 51.20 H new ATOM 0 HE3 TRP A 34 3.845 -0.906 -18.804 1.00 73.24 H new ATOM 0 HZ2 TRP A 34 6.000 -4.606 -21.359 1.00 55.13 H new ATOM 0 HZ3 TRP A 34 5.945 -0.539 -20.034 1.00 44.22 H new ATOM 0 HH2 TRP A 34 7.005 -2.365 -21.299 1.00 23.21 H new ATOM 401 N GLU A 35 0.576 -1.938 -14.711 1.00 63.31 N ATOM 402 CA GLU A 35 -0.337 -1.094 -13.950 1.00 4.34 C ATOM 403 C GLU A 35 0.220 -0.808 -12.558 1.00 34.35 C ATOM 404 O GLU A 35 1.101 -1.517 -12.071 1.00 35.43 O ATOM 405 CB GLU A 35 -1.709 -1.761 -13.836 1.00 22.04 C ATOM 406 CG GLU A 35 -1.639 -3.247 -13.524 1.00 53.50 C ATOM 407 CD GLU A 35 -3.010 -3.868 -13.334 1.00 45.51 C ATOM 408 OE1 GLU A 35 -3.788 -3.345 -12.509 1.00 3.03 O ATOM 409 OE2 GLU A 35 -3.304 -4.875 -14.010 1.00 23.41 O ATOM 0 H GLU A 35 0.737 -2.860 -14.304 1.00 63.31 H new ATOM 0 HA GLU A 35 -0.445 -0.148 -14.481 1.00 4.34 H new ATOM 0 HB2 GLU A 35 -2.283 -1.261 -13.056 1.00 22.04 H new ATOM 0 HB3 GLU A 35 -2.251 -1.620 -14.771 1.00 22.04 H new ATOM 0 HG2 GLU A 35 -1.121 -3.761 -14.334 1.00 53.50 H new ATOM 0 HG3 GLU A 35 -1.048 -3.397 -12.621 1.00 53.50 H new ATOM 509 N ALA B 4 18.361 -2.077 -15.731 1.00 44.42 N ATOM 510 CA ALA B 4 16.943 -2.076 -15.394 1.00 3.11 C ATOM 511 C ALA B 4 16.397 -3.497 -15.314 1.00 62.45 C ATOM 512 O ALA B 4 16.929 -4.427 -15.921 1.00 63.41 O ATOM 513 CB ALA B 4 16.159 -1.263 -16.413 1.00 72.23 C ATOM 0 HA ALA B 4 16.828 -1.615 -14.413 1.00 3.11 H new ATOM 0 HB1 ALA B 4 15.102 -1.271 -16.149 1.00 72.23 H new ATOM 0 HB2 ALA B 4 16.524 -0.236 -16.418 1.00 72.23 H new ATOM 0 HB3 ALA B 4 16.289 -1.699 -17.404 1.00 72.23 H new ATOM 519 N PRO B 5 15.310 -3.673 -14.549 1.00 2.35 N ATOM 520 CA PRO B 5 14.669 -4.979 -14.372 1.00 14.24 C ATOM 521 C PRO B 5 13.973 -5.459 -15.640 1.00 75.33 C ATOM 522 O PRO B 5 13.800 -4.712 -16.604 1.00 22.33 O ATOM 523 CB PRO B 5 13.644 -4.724 -13.263 1.00 40.54 C ATOM 524 CG PRO B 5 13.346 -3.266 -13.351 1.00 24.40 C ATOM 525 CD PRO B 5 14.623 -2.609 -13.797 1.00 23.04 C ATOM 0 HA PRO B 5 15.392 -5.759 -14.132 1.00 14.24 H new ATOM 0 HB2 PRO B 5 12.744 -5.322 -13.410 1.00 40.54 H new ATOM 0 HB3 PRO B 5 14.045 -4.988 -12.285 1.00 40.54 H new ATOM 0 HG2 PRO B 5 12.540 -3.074 -14.060 1.00 24.40 H new ATOM 0 HG3 PRO B 5 13.022 -2.875 -12.387 1.00 24.40 H new ATOM 0 HD2 PRO B 5 14.429 -1.737 -14.421 1.00 23.04 H new ATOM 0 HD3 PRO B 5 15.217 -2.269 -12.949 1.00 23.04 H new ATOM 533 N PRO B 6 13.562 -6.736 -15.643 1.00 73.25 N ATOM 534 CA PRO B 6 12.877 -7.344 -16.788 1.00 35.42 C ATOM 535 C PRO B 6 11.470 -6.789 -16.984 1.00 1.23 C ATOM 536 O PRO B 6 10.903 -6.174 -16.079 1.00 74.44 O ATOM 537 CB PRO B 6 12.818 -8.829 -16.418 1.00 44.24 C ATOM 538 CG PRO B 6 12.874 -8.851 -14.930 1.00 31.11 C ATOM 539 CD PRO B 6 13.734 -7.684 -14.530 1.00 32.21 C ATOM 0 HA PRO B 6 13.395 -7.144 -17.726 1.00 35.42 H new ATOM 0 HB2 PRO B 6 11.903 -9.293 -16.787 1.00 44.24 H new ATOM 0 HB3 PRO B 6 13.652 -9.379 -16.854 1.00 44.24 H new ATOM 0 HG2 PRO B 6 11.876 -8.765 -14.501 1.00 31.11 H new ATOM 0 HG3 PRO B 6 13.297 -9.789 -14.569 1.00 31.11 H new ATOM 0 HD2 PRO B 6 13.411 -7.253 -13.582 1.00 32.21 H new ATOM 0 HD3 PRO B 6 14.777 -7.976 -14.409 1.00 32.21 H new ATOM 547 N LEU B 7 10.912 -7.008 -18.169 1.00 61.41 N ATOM 548 CA LEU B 7 9.570 -6.530 -18.484 1.00 4.24 C ATOM 549 C LEU B 7 8.515 -7.537 -18.038 1.00 52.24 C ATOM 550 O LEU B 7 8.727 -8.749 -18.066 1.00 62.21 O ATOM 551 CB LEU B 7 9.440 -6.267 -19.985 1.00 21.40 C ATOM 552 CG LEU B 7 9.165 -4.819 -20.392 1.00 23.32 C ATOM 553 CD1 LEU B 7 10.138 -3.877 -19.700 1.00 52.31 C ATOM 554 CD2 LEU B 7 9.253 -4.664 -21.903 1.00 70.11 C ATOM 0 H LEU B 7 11.368 -7.514 -18.928 1.00 61.41 H new ATOM 0 HA LEU B 7 9.407 -5.598 -17.943 1.00 4.24 H new ATOM 0 HB2 LEU B 7 10.360 -6.591 -20.471 1.00 21.40 H new ATOM 0 HB3 LEU B 7 8.636 -6.892 -20.375 1.00 21.40 H new ATOM 0 HG LEU B 7 8.154 -4.559 -20.079 1.00 23.32 H new ATOM 0 HD11 LEU B 7 9.928 -2.851 -20.001 1.00 52.31 H new ATOM 0 HD12 LEU B 7 10.026 -3.968 -18.620 1.00 52.31 H new ATOM 0 HD13 LEU B 7 11.158 -4.136 -19.982 1.00 52.31 H new ATOM 0 HD21 LEU B 7 9.054 -3.627 -22.175 1.00 70.11 H new ATOM 0 HD22 LEU B 7 10.252 -4.943 -22.240 1.00 70.11 H new ATOM 0 HD23 LEU B 7 8.516 -5.311 -22.379 1.00 70.11 H new ATOM 566 N PRO B 8 7.348 -7.025 -17.620 1.00 32.05 N ATOM 567 CA PRO B 8 6.235 -7.862 -17.163 1.00 75.41 C ATOM 568 C PRO B 8 5.594 -8.646 -18.303 1.00 74.51 C ATOM 569 O PRO B 8 5.277 -8.087 -19.353 1.00 12.32 O ATOM 570 CB PRO B 8 5.242 -6.850 -16.587 1.00 1.45 C ATOM 571 CG PRO B 8 5.545 -5.576 -17.298 1.00 14.14 C ATOM 572 CD PRO B 8 7.025 -5.589 -17.560 1.00 22.52 C ATOM 0 HA PRO B 8 6.560 -8.616 -16.446 1.00 75.41 H new ATOM 0 HB2 PRO B 8 4.212 -7.164 -16.758 1.00 1.45 H new ATOM 0 HB3 PRO B 8 5.367 -6.742 -15.510 1.00 1.45 H new ATOM 0 HG2 PRO B 8 4.984 -5.507 -18.230 1.00 14.14 H new ATOM 0 HG3 PRO B 8 5.264 -4.715 -16.692 1.00 14.14 H new ATOM 0 HD2 PRO B 8 7.272 -5.082 -18.493 1.00 22.52 H new ATOM 0 HD3 PRO B 8 7.578 -5.085 -16.767 1.00 22.52 H new