USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 29:sc= 0.214 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 19 THR OG1 : rot 180:sc=-0.00584 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 20.716 18.097 -9.498 1.00 0.00 N ATOM 2 CA SER A 1 21.833 18.803 -10.150 1.00 0.00 C ATOM 3 C SER A 1 23.120 17.959 -10.047 1.00 0.00 C ATOM 4 O SER A 1 23.492 17.543 -8.943 1.00 0.00 O ATOM 5 CB SER A 1 22.024 20.176 -9.494 1.00 0.00 C ATOM 6 OG SER A 1 22.353 20.048 -8.115 1.00 0.00 O ATOM 0 H1 SER A 1 19.852 18.671 -9.571 1.00 0.00 H new ATOM 0 H2 SER A 1 20.563 17.181 -9.966 1.00 0.00 H new ATOM 0 H3 SER A 1 20.943 17.939 -8.495 1.00 0.00 H new ATOM 0 HA SER A 1 21.607 18.951 -11.206 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.814 20.721 -10.010 1.00 0.00 H new ATOM 0 HB3 SER A 1 21.111 20.762 -9.600 1.00 0.00 H new ATOM 0 HG SER A 1 22.833 19.206 -7.970 1.00 0.00 H new ATOM 14 N LYS A 2 23.779 17.727 -11.204 1.00 0.00 N ATOM 15 CA LYS A 2 25.078 17.004 -11.293 1.00 0.00 C ATOM 16 C LYS A 2 25.774 17.684 -12.503 1.00 0.00 C ATOM 17 O LYS A 2 25.421 17.425 -13.662 1.00 0.00 O ATOM 18 CB LYS A 2 24.943 15.461 -11.490 1.00 0.00 C ATOM 19 CG LYS A 2 24.505 14.648 -10.246 1.00 0.00 C ATOM 20 CD LYS A 2 24.367 13.131 -10.502 1.00 0.00 C ATOM 21 CE LYS A 2 23.932 12.337 -9.260 1.00 0.00 C ATOM 22 NZ LYS A 2 23.823 10.905 -9.580 1.00 0.00 N ATOM 0 H LYS A 2 23.427 18.036 -12.110 1.00 0.00 H new ATOM 0 HA LYS A 2 25.640 17.075 -10.362 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.224 15.279 -12.289 1.00 0.00 H new ATOM 0 HB3 LYS A 2 25.903 15.074 -11.832 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.230 14.807 -9.448 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.550 15.034 -9.890 1.00 0.00 H new ATOM 0 HD2 LYS A 2 23.641 12.970 -11.299 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.322 12.742 -10.856 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.653 12.483 -8.456 1.00 0.00 H new ATOM 0 HE3 LYS A 2 22.973 12.710 -8.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 23.528 10.381 -8.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.118 10.770 -10.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 24.746 10.550 -9.903 1.00 0.00 H new ATOM 36 N TYR A 3 26.726 18.589 -12.197 1.00 0.00 N ATOM 37 CA TYR A 3 27.483 19.381 -13.206 1.00 0.00 C ATOM 38 C TYR A 3 28.698 18.590 -13.781 1.00 0.00 C ATOM 39 O TYR A 3 29.353 17.856 -13.033 1.00 0.00 O ATOM 40 CB TYR A 3 27.892 20.760 -12.602 1.00 0.00 C ATOM 41 CG TYR A 3 28.906 20.827 -11.425 1.00 0.00 C ATOM 42 CD1 TYR A 3 30.262 20.620 -11.658 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.487 21.104 -10.130 1.00 0.00 C ATOM 44 CE1 TYR A 3 31.170 20.664 -10.622 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.401 21.143 -9.095 1.00 0.00 C ATOM 46 CZ TYR A 3 30.741 20.926 -9.339 1.00 0.00 C ATOM 47 OH TYR A 3 31.642 20.964 -8.307 1.00 0.00 O ATOM 0 H TYR A 3 26.998 18.797 -11.236 1.00 0.00 H new ATOM 0 HA TYR A 3 26.830 19.571 -14.058 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.300 21.361 -13.415 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.978 21.252 -12.270 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.607 20.423 -12.662 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.442 21.290 -9.931 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.219 20.493 -10.816 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.064 21.345 -8.089 1.00 0.00 H new ATOM 0 HH TYR A 3 31.172 21.162 -7.470 1.00 0.00 H new ATOM 57 N GLU A 4 28.991 18.785 -15.088 1.00 0.00 N ATOM 58 CA GLU A 4 30.234 18.318 -15.758 1.00 0.00 C ATOM 59 C GLU A 4 30.601 19.550 -16.632 1.00 0.00 C ATOM 60 O GLU A 4 29.946 19.771 -17.660 1.00 0.00 O ATOM 61 CB GLU A 4 29.961 16.987 -16.522 1.00 0.00 C ATOM 62 CG GLU A 4 31.139 16.340 -17.283 1.00 0.00 C ATOM 63 CD GLU A 4 30.722 15.056 -17.989 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.581 14.970 -19.208 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.527 14.024 -17.109 1.00 0.00 O ATOM 0 H GLU A 4 28.361 19.279 -15.720 1.00 0.00 H new ATOM 0 HA GLU A 4 31.068 18.046 -15.110 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.586 16.259 -15.803 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.160 17.170 -17.238 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.530 17.046 -18.015 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.948 16.124 -16.585 1.00 0.00 H new ATOM 73 N TYR A 5 31.617 20.335 -16.202 1.00 0.00 N ATOM 74 CA TYR A 5 32.081 21.539 -16.954 1.00 0.00 C ATOM 75 C TYR A 5 33.587 21.458 -17.280 1.00 0.00 C ATOM 76 O TYR A 5 34.417 21.573 -16.372 1.00 0.00 O ATOM 77 CB TYR A 5 31.671 22.856 -16.273 1.00 0.00 C ATOM 78 CG TYR A 5 32.242 23.272 -14.898 1.00 0.00 C ATOM 79 CD1 TYR A 5 31.569 22.948 -13.727 1.00 0.00 C ATOM 80 CD2 TYR A 5 33.359 24.099 -14.823 1.00 0.00 C ATOM 81 CE1 TYR A 5 32.012 23.428 -12.510 1.00 0.00 C ATOM 82 CE2 TYR A 5 33.802 24.568 -13.602 1.00 0.00 C ATOM 83 CZ TYR A 5 33.130 24.233 -12.446 1.00 0.00 C ATOM 84 OH TYR A 5 33.561 24.715 -11.238 1.00 0.00 O ATOM 0 H TYR A 5 32.134 20.162 -15.340 1.00 0.00 H new ATOM 0 HA TYR A 5 31.561 21.542 -17.912 1.00 0.00 H new ATOM 0 HB2 TYR A 5 31.909 23.659 -16.970 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.586 22.834 -16.171 1.00 0.00 H new ATOM 0 HD1 TYR A 5 30.694 22.317 -13.768 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.883 24.376 -15.726 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.481 23.172 -11.605 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.677 25.199 -13.553 1.00 0.00 H new ATOM 0 HH TYR A 5 34.362 25.264 -11.372 1.00 0.00 H new ATOM 94 N THR A 6 33.905 21.262 -18.578 1.00 0.00 N ATOM 95 CA THR A 6 35.272 20.963 -19.063 1.00 0.00 C ATOM 96 C THR A 6 35.855 22.313 -19.561 1.00 0.00 C ATOM 97 O THR A 6 35.551 22.757 -20.676 1.00 0.00 O ATOM 98 CB THR A 6 35.187 19.830 -20.140 1.00 0.00 C ATOM 99 OG1 THR A 6 34.292 18.795 -19.744 1.00 0.00 O ATOM 100 CG2 THR A 6 36.513 19.124 -20.456 1.00 0.00 C ATOM 0 H THR A 6 33.214 21.307 -19.327 1.00 0.00 H new ATOM 0 HA THR A 6 35.946 20.574 -18.300 1.00 0.00 H new ATOM 0 HB THR A 6 34.850 20.369 -21.025 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.261 18.105 -20.439 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.346 18.358 -21.213 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.233 19.852 -20.830 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.903 18.660 -19.550 1.00 0.00 H new ATOM 108 N VAL A 7 36.672 22.944 -18.692 1.00 0.00 N ATOM 109 CA VAL A 7 37.345 24.253 -18.987 1.00 0.00 C ATOM 110 C VAL A 7 38.822 23.832 -19.362 1.00 0.00 C ATOM 111 O VAL A 7 39.480 23.425 -18.395 1.00 0.00 O ATOM 112 CB VAL A 7 37.138 25.328 -17.840 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.019 26.612 -17.942 1.00 0.00 C ATOM 114 CG2 VAL A 7 35.657 25.797 -17.667 1.00 0.00 C ATOM 0 H VAL A 7 36.891 22.573 -17.767 1.00 0.00 H new ATOM 0 HA VAL A 7 36.913 24.812 -19.817 1.00 0.00 H new ATOM 0 HB VAL A 7 37.462 24.757 -16.970 1.00 0.00 H new ATOM 0 HG11 VAL A 7 37.794 27.275 -17.107 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.072 26.334 -17.910 1.00 0.00 H new ATOM 0 HG13 VAL A 7 37.807 27.125 -18.880 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.599 26.531 -16.864 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.307 26.247 -18.596 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.030 24.940 -17.421 1.00 0.00 H new HETATM 124 N DPR A 8 39.403 23.854 -20.634 1.00 0.00 N HETATM 125 CA DPR A 8 40.742 23.268 -20.913 1.00 0.00 C HETATM 126 CB DPR A 8 41.149 23.901 -22.253 1.00 0.00 C HETATM 127 CG DPR A 8 39.841 24.133 -22.990 1.00 0.00 C HETATM 128 CD DPR A 8 38.860 24.489 -21.872 1.00 0.00 C HETATM 129 C DPR A 8 40.705 21.708 -20.879 1.00 0.00 C HETATM 130 O DPR A 8 39.647 21.088 -21.057 1.00 0.00 O HETATM 0 HG3 DPR A 8 39.928 24.939 -23.719 1.00 0.00 H new HETATM 0 HG2 DPR A 8 39.524 23.244 -23.534 1.00 0.00 H new HETATM 0 HD3 DPR A 8 37.860 24.116 -22.096 1.00 0.00 H new HETATM 0 HD2 DPR A 8 38.778 25.569 -21.753 1.00 0.00 H new HETATM 0 HB3 DPR A 8 41.688 24.836 -22.101 1.00 0.00 H new HETATM 0 HB2 DPR A 8 41.809 23.242 -22.817 1.00 0.00 H new HETATM 0 HA DPR A 8 41.494 23.489 -20.156 1.00 0.00 H new ATOM 138 N SER A 9 41.874 21.134 -20.568 1.00 0.00 N ATOM 139 CA SER A 9 41.990 19.702 -20.172 1.00 0.00 C ATOM 140 C SER A 9 41.708 19.498 -18.633 1.00 0.00 C ATOM 141 O SER A 9 42.477 18.817 -17.937 1.00 0.00 O ATOM 142 CB SER A 9 43.374 19.212 -20.643 1.00 0.00 C ATOM 143 OG SER A 9 43.475 19.254 -22.061 1.00 0.00 O ATOM 0 H SER A 9 42.764 21.632 -20.580 1.00 0.00 H new ATOM 0 HA SER A 9 41.227 19.090 -20.653 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.153 19.833 -20.201 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.541 18.193 -20.293 1.00 0.00 H new ATOM 0 HG SER A 9 44.362 18.940 -22.335 1.00 0.00 H new ATOM 149 N TYR A 10 40.583 20.068 -18.096 1.00 0.00 N ATOM 150 CA TYR A 10 40.233 20.008 -16.653 1.00 0.00 C ATOM 151 C TYR A 10 38.686 19.904 -16.630 1.00 0.00 C ATOM 152 O TYR A 10 37.970 20.902 -16.783 1.00 0.00 O ATOM 153 CB TYR A 10 40.797 21.227 -15.839 1.00 0.00 C ATOM 154 CG TYR A 10 41.539 20.846 -14.539 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.906 20.581 -14.561 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.851 20.731 -13.337 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.565 20.209 -13.408 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.518 20.358 -12.187 1.00 0.00 C ATOM 159 CZ TYR A 10 42.872 20.098 -12.220 1.00 0.00 C ATOM 160 OH TYR A 10 43.527 19.724 -11.077 1.00 0.00 O ATOM 0 H TYR A 10 39.901 20.579 -18.657 1.00 0.00 H new ATOM 0 HA TYR A 10 40.692 19.154 -16.154 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.477 21.790 -16.478 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.971 21.893 -15.588 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.454 20.667 -15.488 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.791 20.934 -13.302 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.625 20.004 -13.435 1.00 0.00 H new ATOM 0 HE2 TYR A 10 40.977 20.269 -11.257 1.00 0.00 H new ATOM 0 HH TYR A 10 42.892 19.696 -10.331 1.00 0.00 H new ATOM 170 N THR A 11 38.218 18.656 -16.449 1.00 0.00 N ATOM 171 CA THR A 11 36.777 18.275 -16.431 1.00 0.00 C ATOM 172 C THR A 11 36.307 18.458 -14.959 1.00 0.00 C ATOM 173 O THR A 11 36.715 17.658 -14.106 1.00 0.00 O ATOM 174 CB THR A 11 36.608 16.827 -17.000 1.00 0.00 C ATOM 175 OG1 THR A 11 37.353 16.663 -18.204 1.00 0.00 O ATOM 176 CG2 THR A 11 35.168 16.401 -17.347 1.00 0.00 C ATOM 0 H THR A 11 38.838 17.859 -16.307 1.00 0.00 H new ATOM 0 HA THR A 11 36.151 18.896 -17.072 1.00 0.00 H new ATOM 0 HB THR A 11 36.962 16.205 -16.177 1.00 0.00 H new ATOM 0 HG1 THR A 11 37.234 15.750 -18.541 1.00 0.00 H new ATOM 0 HG21 THR A 11 35.173 15.381 -17.732 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.549 16.448 -16.451 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.762 17.072 -18.104 1.00 0.00 H new ATOM 184 N PHE A 12 35.509 19.522 -14.672 1.00 0.00 N ATOM 185 CA PHE A 12 35.081 19.841 -13.280 1.00 0.00 C ATOM 186 C PHE A 12 33.714 19.145 -13.063 1.00 0.00 C ATOM 187 O PHE A 12 32.692 19.598 -13.594 1.00 0.00 O ATOM 188 CB PHE A 12 35.002 21.369 -13.042 1.00 0.00 C ATOM 189 CG PHE A 12 36.354 22.109 -12.974 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.019 22.259 -11.762 1.00 0.00 C ATOM 191 CD2 PHE A 12 36.921 22.645 -14.125 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.219 22.936 -11.703 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.122 23.322 -14.058 1.00 0.00 C ATOM 194 CZ PHE A 12 38.771 23.469 -12.849 1.00 0.00 C ATOM 0 H PHE A 12 35.152 20.167 -15.377 1.00 0.00 H new ATOM 0 HA PHE A 12 35.811 19.476 -12.557 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.407 21.812 -13.841 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.466 21.545 -12.110 1.00 0.00 H new ATOM 0 HD1 PHE A 12 36.593 21.843 -10.861 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.420 22.531 -15.075 1.00 0.00 H new ATOM 0 HE1 PHE A 12 38.728 23.049 -10.757 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.556 23.738 -14.955 1.00 0.00 H new ATOM 0 HZ PHE A 12 39.710 24.001 -12.800 1.00 0.00 H new ATOM 204 N ARG A 13 33.734 18.023 -12.316 1.00 0.00 N ATOM 205 CA ARG A 13 32.535 17.171 -12.068 1.00 0.00 C ATOM 206 C ARG A 13 32.232 17.206 -10.545 1.00 0.00 C ATOM 207 O ARG A 13 33.147 17.005 -9.735 1.00 0.00 O ATOM 208 CB ARG A 13 32.758 15.688 -12.491 1.00 0.00 C ATOM 209 CG ARG A 13 32.857 15.419 -14.008 1.00 0.00 C ATOM 210 CD ARG A 13 33.035 13.946 -14.391 1.00 0.00 C ATOM 211 NE ARG A 13 33.165 13.811 -15.864 1.00 0.00 N ATOM 212 CZ ARG A 13 33.256 12.649 -16.561 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.246 11.412 -16.042 1.00 0.00 N ATOM 214 NH2 ARG A 13 33.366 12.746 -17.873 1.00 0.00 N ATOM 0 H ARG A 13 34.579 17.675 -11.863 1.00 0.00 H new ATOM 0 HA ARG A 13 31.711 17.564 -12.663 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.674 15.331 -12.019 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.939 15.091 -12.090 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.955 15.798 -14.489 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.696 15.988 -14.409 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.920 13.540 -13.902 1.00 0.00 H new ATOM 0 HD3 ARG A 13 32.182 13.366 -14.039 1.00 0.00 H new ATOM 0 HE ARG A 13 33.188 14.675 -16.405 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.164 11.283 -15.034 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.320 10.601 -16.656 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.380 13.664 -18.317 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.438 11.903 -18.443 1.00 0.00 H new ATOM 228 N GLY A 14 30.947 17.407 -10.197 1.00 0.00 N ATOM 229 CA GLY A 14 30.489 17.413 -8.788 1.00 0.00 C ATOM 230 C GLY A 14 28.964 17.731 -8.572 1.00 0.00 C ATOM 231 O GLY A 14 28.391 18.248 -9.540 1.00 0.00 O ATOM 0 H GLY A 14 30.201 17.569 -10.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.704 16.438 -8.350 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.077 18.147 -8.237 1.00 0.00 H new ATOM 235 N PRO A 15 28.249 17.523 -7.397 1.00 0.00 N ATOM 236 CA PRO A 15 26.830 17.949 -7.239 1.00 0.00 C ATOM 237 C PRO A 15 26.681 19.463 -6.884 1.00 0.00 C ATOM 238 O PRO A 15 27.553 20.029 -6.212 1.00 0.00 O ATOM 239 CB PRO A 15 26.315 16.993 -6.150 1.00 0.00 C ATOM 240 CG PRO A 15 27.513 16.672 -5.259 1.00 0.00 C ATOM 241 CD PRO A 15 28.697 16.723 -6.220 1.00 0.00 C ATOM 0 HA PRO A 15 26.250 17.881 -8.160 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.515 17.456 -5.573 1.00 0.00 H new ATOM 0 HB3 PRO A 15 25.905 16.085 -6.592 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.619 17.398 -4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.416 15.691 -4.794 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.564 17.183 -5.745 1.00 0.00 H new ATOM 0 HD3 PRO A 15 28.995 15.719 -6.523 1.00 0.00 H new ATOM 249 N GLY A 16 25.558 20.068 -7.330 1.00 0.00 N ATOM 250 CA GLY A 16 25.188 21.470 -7.010 1.00 0.00 C ATOM 251 C GLY A 16 25.948 22.481 -7.884 1.00 0.00 C ATOM 252 O GLY A 16 27.134 22.696 -7.622 1.00 0.00 O ATOM 0 H GLY A 16 24.877 19.597 -7.926 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.115 21.603 -7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.398 21.669 -5.959 1.00 0.00 H new ATOM 256 N CYS A 17 25.270 23.079 -8.888 1.00 0.00 N ATOM 257 CA CYS A 17 25.918 23.896 -9.952 1.00 0.00 C ATOM 258 C CYS A 17 26.319 25.327 -9.399 1.00 0.00 C ATOM 259 O CYS A 17 25.355 26.057 -9.129 1.00 0.00 O ATOM 260 CB CYS A 17 25.008 23.938 -11.196 1.00 0.00 C ATOM 261 SG CYS A 17 24.580 22.267 -11.756 1.00 0.00 S ATOM 0 H CYS A 17 24.257 23.012 -8.989 1.00 0.00 H new ATOM 0 HA CYS A 17 26.855 23.433 -10.263 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.097 24.491 -10.965 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.512 24.475 -12.000 1.00 0.00 H new ATOM 266 N PRO A 18 27.613 25.789 -9.162 1.00 0.00 N ATOM 267 CA PRO A 18 27.897 27.052 -8.419 1.00 0.00 C ATOM 268 C PRO A 18 28.061 28.351 -9.280 1.00 0.00 C ATOM 269 O PRO A 18 27.289 29.291 -9.063 1.00 0.00 O ATOM 270 CB PRO A 18 29.078 26.624 -7.521 1.00 0.00 C ATOM 271 CG PRO A 18 29.899 25.653 -8.367 1.00 0.00 C ATOM 272 CD PRO A 18 28.872 24.998 -9.288 1.00 0.00 C ATOM 0 HA PRO A 18 27.050 27.419 -7.839 1.00 0.00 H new ATOM 0 HB2 PRO A 18 29.675 27.485 -7.220 1.00 0.00 H new ATOM 0 HB3 PRO A 18 28.724 26.147 -6.607 1.00 0.00 H new ATOM 0 HG2 PRO A 18 30.669 26.174 -8.936 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.406 24.914 -7.746 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.225 24.994 -10.319 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.706 23.959 -9.004 1.00 0.00 H new ATOM 280 N THR A 19 29.052 28.400 -10.203 1.00 0.00 N ATOM 281 CA THR A 19 29.475 29.635 -10.938 1.00 0.00 C ATOM 282 C THR A 19 29.214 29.506 -12.475 1.00 0.00 C ATOM 283 O THR A 19 29.107 28.397 -13.014 1.00 0.00 O ATOM 284 CB THR A 19 30.924 30.081 -10.534 1.00 0.00 C ATOM 285 OG1 THR A 19 31.179 31.316 -11.188 1.00 0.00 O ATOM 286 CG2 THR A 19 32.144 29.172 -10.821 1.00 0.00 C ATOM 0 H THR A 19 29.592 27.576 -10.467 1.00 0.00 H new ATOM 0 HA THR A 19 28.842 30.466 -10.625 1.00 0.00 H new ATOM 0 HB THR A 19 30.871 30.083 -9.445 1.00 0.00 H new ATOM 0 HG1 THR A 19 32.079 31.629 -10.957 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.052 29.659 -10.466 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.018 28.220 -10.305 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.222 28.996 -11.894 1.00 0.00 H new ATOM 294 N VAL A 20 29.100 30.676 -13.146 1.00 0.00 N ATOM 295 CA VAL A 20 28.893 30.780 -14.641 1.00 0.00 C ATOM 296 C VAL A 20 29.795 31.985 -15.157 1.00 0.00 C ATOM 297 O VAL A 20 29.334 33.000 -15.695 1.00 0.00 O ATOM 298 CB VAL A 20 27.376 30.888 -15.037 1.00 0.00 C ATOM 299 CG1 VAL A 20 27.072 30.985 -16.566 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.380 29.846 -14.431 1.00 0.00 C ATOM 0 H VAL A 20 29.147 31.583 -12.682 1.00 0.00 H new ATOM 0 HA VAL A 20 29.210 29.864 -15.139 1.00 0.00 H new ATOM 0 HB VAL A 20 27.186 31.846 -14.554 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.995 31.055 -16.719 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.555 31.871 -16.978 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.453 30.097 -17.070 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.373 30.050 -14.796 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.678 28.841 -14.730 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.393 29.920 -13.344 1.00 0.00 H new ATOM 310 N LYS A 21 31.085 31.723 -15.038 1.00 0.00 N ATOM 311 CA LYS A 21 32.213 32.588 -15.497 1.00 0.00 C ATOM 312 C LYS A 21 32.405 32.652 -17.072 1.00 0.00 C ATOM 313 O LYS A 21 31.778 31.805 -17.718 1.00 0.00 O ATOM 314 CB LYS A 21 33.485 32.281 -14.665 1.00 0.00 C ATOM 315 CG LYS A 21 34.237 30.928 -14.831 1.00 0.00 C ATOM 316 CD LYS A 21 35.403 30.762 -13.835 1.00 0.00 C ATOM 317 CE LYS A 21 36.212 29.453 -13.946 1.00 0.00 C ATOM 318 NZ LYS A 21 37.205 29.456 -15.041 1.00 0.00 N ATOM 0 H LYS A 21 31.415 30.863 -14.600 1.00 0.00 H new ATOM 0 HA LYS A 21 31.951 33.625 -15.289 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.203 33.074 -14.873 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.209 32.368 -13.614 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.532 30.108 -14.697 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.622 30.855 -15.848 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.088 31.600 -13.966 1.00 0.00 H new ATOM 0 HD3 LYS A 21 35.003 30.833 -12.824 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.727 29.274 -13.002 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.522 28.622 -14.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.709 28.547 -15.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.719 29.596 -15.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 37.886 30.227 -14.890 1.00 0.00 H new ATOM 332 N PRO A 22 33.188 33.569 -17.766 1.00 0.00 N ATOM 333 CA PRO A 22 33.127 33.713 -19.249 1.00 0.00 C ATOM 334 C PRO A 22 34.002 32.634 -19.946 1.00 0.00 C ATOM 335 O PRO A 22 35.235 32.697 -19.879 1.00 0.00 O ATOM 336 CB PRO A 22 33.534 35.178 -19.508 1.00 0.00 C ATOM 337 CG PRO A 22 33.400 35.843 -18.135 1.00 0.00 C ATOM 338 CD PRO A 22 33.860 34.760 -17.185 1.00 0.00 C ATOM 0 HA PRO A 22 32.142 33.532 -19.678 1.00 0.00 H new ATOM 0 HB2 PRO A 22 34.553 35.249 -19.889 1.00 0.00 H new ATOM 0 HB3 PRO A 22 32.884 35.649 -20.246 1.00 0.00 H new ATOM 0 HG2 PRO A 22 34.019 36.737 -18.058 1.00 0.00 H new ATOM 0 HG3 PRO A 22 32.373 36.148 -17.933 1.00 0.00 H new ATOM 0 HD2 PRO A 22 34.945 34.656 -17.172 1.00 0.00 H new ATOM 0 HD3 PRO A 22 33.546 34.951 -16.159 1.00 0.00 H new HETATM 346 N DAL A 23 33.326 31.633 -20.552 1.00 0.00 N HETATM 347 CA DAL A 23 33.959 30.404 -21.125 1.00 0.00 C HETATM 348 CB DAL A 23 33.978 30.515 -22.661 1.00 0.00 C HETATM 349 C DAL A 23 33.350 29.064 -20.596 1.00 0.00 C HETATM 350 O DAL A 23 34.135 28.206 -20.180 1.00 0.00 O HETATM 0 HB3 DAL A 23 32.957 30.608 -23.032 1.00 0.00 H new HETATM 0 HB2 DAL A 23 34.552 31.394 -22.955 1.00 0.00 H new HETATM 0 HB1 DAL A 23 34.438 29.622 -23.085 1.00 0.00 H new HETATM 0 HA DAL A 23 34.988 30.357 -20.770 1.00 0.00 H new ATOM 356 N ILE A 24 32.003 28.887 -20.597 1.00 0.00 N ATOM 357 CA ILE A 24 31.282 27.759 -19.915 1.00 0.00 C ATOM 358 C ILE A 24 30.790 26.756 -21.010 1.00 0.00 C ATOM 359 O ILE A 24 30.576 27.058 -22.191 1.00 0.00 O ATOM 360 CB ILE A 24 30.209 28.389 -18.889 1.00 0.00 C ATOM 361 CG1 ILE A 24 30.848 28.887 -17.527 1.00 0.00 C ATOM 362 CG2 ILE A 24 28.827 27.673 -18.683 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.259 27.935 -16.372 1.00 0.00 C ATOM 0 H ILE A 24 31.371 29.528 -21.076 1.00 0.00 H new ATOM 0 HA ILE A 24 31.904 27.137 -19.271 1.00 0.00 H new ATOM 0 HB ILE A 24 29.901 29.259 -19.468 1.00 0.00 H new ATOM 0 HG12 ILE A 24 31.744 29.447 -17.796 1.00 0.00 H new ATOM 0 HG13 ILE A 24 30.142 29.600 -17.100 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.232 28.232 -17.961 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.296 27.627 -19.634 1.00 0.00 H new ATOM 0 HG23 ILE A 24 28.993 26.662 -18.311 1.00 0.00 H new ATOM 0 HD11 ILE A 24 31.672 28.518 -15.549 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.384 27.386 -16.024 1.00 0.00 H new ATOM 0 HD13 ILE A 24 32.010 27.231 -16.730 1.00 0.00 H new ATOM 375 N SER A 25 30.646 25.523 -20.486 1.00 0.00 N ATOM 376 CA SER A 25 29.996 24.358 -21.141 1.00 0.00 C ATOM 377 C SER A 25 29.417 23.444 -20.008 1.00 0.00 C ATOM 378 O SER A 25 30.027 22.435 -19.625 1.00 0.00 O ATOM 379 CB SER A 25 31.025 23.644 -22.051 1.00 0.00 C ATOM 380 OG SER A 25 30.425 22.533 -22.701 1.00 0.00 O ATOM 0 H SER A 25 30.993 25.296 -19.554 1.00 0.00 H new ATOM 0 HA SER A 25 29.171 24.652 -21.790 1.00 0.00 H new ATOM 0 HB2 SER A 25 31.410 24.343 -22.793 1.00 0.00 H new ATOM 0 HB3 SER A 25 31.875 23.310 -21.457 1.00 0.00 H new ATOM 0 HG SER A 25 31.087 22.093 -23.274 1.00 0.00 H new ATOM 386 N LEU A 26 28.246 23.833 -19.444 1.00 0.00 N ATOM 387 CA LEU A 26 27.583 23.114 -18.313 1.00 0.00 C ATOM 388 C LEU A 26 26.526 22.116 -18.880 1.00 0.00 C ATOM 389 O LEU A 26 25.890 22.375 -19.911 1.00 0.00 O ATOM 390 CB LEU A 26 26.979 24.145 -17.265 1.00 0.00 C ATOM 391 CG LEU A 26 27.709 24.338 -15.879 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.992 25.205 -15.953 1.00 0.00 C ATOM 393 CD2 LEU A 26 26.773 24.919 -14.785 1.00 0.00 C ATOM 0 H LEU A 26 27.729 24.655 -19.757 1.00 0.00 H new ATOM 0 HA LEU A 26 28.318 22.527 -17.762 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.931 25.119 -17.751 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.953 23.842 -17.058 1.00 0.00 H new ATOM 0 HG LEU A 26 28.006 23.326 -15.603 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.433 25.288 -14.959 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.708 24.738 -16.629 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.739 26.199 -16.322 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.328 25.031 -13.853 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.400 25.892 -15.104 1.00 0.00 H new ATOM 0 HD23 LEU A 26 25.933 24.243 -14.628 1.00 0.00 H new ATOM 405 N ARG A 27 26.343 20.994 -18.149 1.00 0.00 N ATOM 406 CA ARG A 27 25.221 20.027 -18.370 1.00 0.00 C ATOM 407 C ARG A 27 24.570 19.701 -16.976 1.00 0.00 C ATOM 408 O ARG A 27 24.511 18.547 -16.529 1.00 0.00 O ATOM 409 CB ARG A 27 25.712 18.775 -19.168 1.00 0.00 C ATOM 410 CG ARG A 27 25.908 18.964 -20.693 1.00 0.00 C ATOM 411 CD ARG A 27 26.399 17.706 -21.422 1.00 0.00 C ATOM 412 NE ARG A 27 26.555 17.987 -22.872 1.00 0.00 N ATOM 413 CZ ARG A 27 27.204 17.209 -23.777 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.820 16.045 -23.523 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.230 17.639 -25.025 1.00 0.00 N ATOM 0 H ARG A 27 26.964 20.724 -17.386 1.00 0.00 H new ATOM 0 HA ARG A 27 24.443 20.461 -18.998 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.659 18.447 -18.740 1.00 0.00 H new ATOM 0 HB3 ARG A 27 24.995 17.968 -19.013 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.963 19.281 -21.134 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.623 19.770 -20.860 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.351 17.380 -21.002 1.00 0.00 H new ATOM 0 HD3 ARG A 27 25.690 16.891 -21.275 1.00 0.00 H new ATOM 0 HE ARG A 27 26.134 18.848 -23.222 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.828 15.668 -22.575 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.280 15.536 -24.278 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.776 18.518 -25.271 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.704 17.092 -25.743 1.00 0.00 H new ATOM 429 N CYS A 28 24.001 20.757 -16.342 1.00 0.00 N ATOM 430 CA CYS A 28 23.495 20.741 -14.947 1.00 0.00 C ATOM 431 C CYS A 28 22.336 19.742 -14.615 1.00 0.00 C ATOM 432 O CYS A 28 22.461 19.070 -13.587 1.00 0.00 O ATOM 433 CB CYS A 28 23.173 22.193 -14.522 1.00 0.00 C ATOM 434 SG CYS A 28 22.848 22.274 -12.752 1.00 0.00 S ATOM 0 H CYS A 28 23.879 21.662 -16.796 1.00 0.00 H new ATOM 0 HA CYS A 28 24.303 20.327 -14.344 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.008 22.846 -14.775 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.306 22.556 -15.074 1.00 0.00 H new ATOM 439 N GLU A 29 21.259 19.646 -15.441 1.00 0.00 N ATOM 440 CA GLU A 29 20.111 18.732 -15.209 1.00 0.00 C ATOM 441 C GLU A 29 19.877 18.021 -16.553 1.00 0.00 C ATOM 442 O GLU A 29 19.508 18.685 -17.549 1.00 0.00 O ATOM 443 CB GLU A 29 18.892 19.544 -14.682 1.00 0.00 C ATOM 444 CG GLU A 29 17.726 18.729 -14.084 1.00 0.00 C ATOM 445 CD GLU A 29 16.579 19.625 -13.637 1.00 0.00 C ATOM 446 OE1 GLU A 29 15.709 20.043 -14.399 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.639 19.902 -12.297 1.00 0.00 O ATOM 448 OXT GLU A 29 20.065 16.787 -16.609 1.00 0.00 O ATOM 0 H GLU A 29 21.164 20.204 -16.290 1.00 0.00 H new ATOM 0 HA GLU A 29 20.292 17.981 -14.440 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.248 20.238 -13.921 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.502 20.145 -15.504 1.00 0.00 H new ATOM 0 HG2 GLU A 29 17.363 18.017 -14.825 1.00 0.00 H new ATOM 0 HG3 GLU A 29 18.086 18.149 -13.234 1.00 0.00 H new TER 456 GLU A 29