USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 229 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 ILE C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Set 1.1: A 6 THR OG1 : rot 180:sc= -0.18 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc=0.000889 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.620 23.773 -14.080 1.00 0.00 N ATOM 2 CA SER A 1 20.233 22.595 -14.715 1.00 0.00 C ATOM 3 C SER A 1 21.597 23.039 -15.297 1.00 0.00 C ATOM 4 O SER A 1 21.659 23.617 -16.391 1.00 0.00 O ATOM 5 CB SER A 1 19.262 22.026 -15.764 1.00 0.00 C ATOM 6 OG SER A 1 18.068 21.568 -15.141 1.00 0.00 O ATOM 0 H1 SER A 1 18.698 23.510 -13.677 1.00 0.00 H new ATOM 0 H2 SER A 1 20.242 24.122 -13.323 1.00 0.00 H new ATOM 0 H3 SER A 1 19.486 24.520 -14.791 1.00 0.00 H new ATOM 0 HA SER A 1 20.421 21.786 -14.009 1.00 0.00 H new ATOM 0 HB2 SER A 1 19.024 22.793 -16.501 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.737 21.205 -16.301 1.00 0.00 H new ATOM 0 HG SER A 1 17.460 21.211 -15.822 1.00 0.00 H new ATOM 14 N LYS A 2 22.678 22.809 -14.517 1.00 0.00 N ATOM 15 CA LYS A 2 24.040 23.312 -14.815 1.00 0.00 C ATOM 16 C LYS A 2 25.058 22.135 -14.706 1.00 0.00 C ATOM 17 O LYS A 2 25.039 21.360 -13.743 1.00 0.00 O ATOM 18 CB LYS A 2 24.368 24.429 -13.773 1.00 0.00 C ATOM 19 CG LYS A 2 25.634 25.300 -14.034 1.00 0.00 C ATOM 20 CD LYS A 2 26.192 26.159 -12.867 1.00 0.00 C ATOM 21 CE LYS A 2 25.495 27.502 -12.541 1.00 0.00 C ATOM 22 NZ LYS A 2 25.813 28.585 -13.494 1.00 0.00 N ATOM 0 H LYS A 2 22.630 22.265 -13.656 1.00 0.00 H new ATOM 0 HA LYS A 2 24.101 23.720 -15.824 1.00 0.00 H new ATOM 0 HB2 LYS A 2 23.507 25.095 -13.710 1.00 0.00 H new ATOM 0 HB3 LYS A 2 24.478 23.958 -12.796 1.00 0.00 H new ATOM 0 HG2 LYS A 2 26.431 24.636 -14.368 1.00 0.00 H new ATOM 0 HG3 LYS A 2 25.410 25.971 -14.863 1.00 0.00 H new ATOM 0 HD2 LYS A 2 26.171 25.547 -11.965 1.00 0.00 H new ATOM 0 HD3 LYS A 2 27.239 26.372 -13.083 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.416 27.347 -12.528 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.784 27.817 -11.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 25.312 29.452 -13.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.838 28.761 -13.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.513 28.306 -14.450 1.00 0.00 H new ATOM 36 N TYR A 3 25.987 22.118 -15.680 1.00 0.00 N ATOM 37 CA TYR A 3 27.231 21.337 -15.678 1.00 0.00 C ATOM 38 C TYR A 3 28.292 22.389 -15.266 1.00 0.00 C ATOM 39 O TYR A 3 28.446 23.416 -15.945 1.00 0.00 O ATOM 40 CB TYR A 3 27.516 20.735 -17.084 1.00 0.00 C ATOM 41 CG TYR A 3 27.725 21.595 -18.384 1.00 0.00 C ATOM 42 CD1 TYR A 3 26.880 22.642 -18.756 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.752 21.255 -19.260 1.00 0.00 C ATOM 44 CE1 TYR A 3 27.063 23.328 -19.939 1.00 0.00 C ATOM 45 CE2 TYR A 3 28.906 21.918 -20.462 1.00 0.00 C ATOM 46 CZ TYR A 3 28.071 22.959 -20.799 1.00 0.00 C ATOM 47 OH TYR A 3 28.254 23.636 -21.976 1.00 0.00 O ATOM 0 H TYR A 3 25.883 22.676 -16.528 1.00 0.00 H new ATOM 0 HA TYR A 3 27.209 20.476 -15.010 1.00 0.00 H new ATOM 0 HB2 TYR A 3 28.412 20.123 -16.977 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.690 20.057 -17.298 1.00 0.00 H new ATOM 0 HD1 TYR A 3 26.066 22.921 -18.104 1.00 0.00 H new ATOM 0 HD2 TYR A 3 29.437 20.463 -18.997 1.00 0.00 H new ATOM 0 HE1 TYR A 3 26.415 24.155 -20.190 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.688 21.617 -21.143 1.00 0.00 H new ATOM 0 HH TYR A 3 29.010 23.246 -22.463 1.00 0.00 H new ATOM 57 N GLU A 4 28.950 22.159 -14.114 1.00 0.00 N ATOM 58 CA GLU A 4 30.136 22.947 -13.698 1.00 0.00 C ATOM 59 C GLU A 4 31.261 21.955 -14.058 1.00 0.00 C ATOM 60 O GLU A 4 31.508 20.997 -13.311 1.00 0.00 O ATOM 61 CB GLU A 4 30.075 23.388 -12.212 1.00 0.00 C ATOM 62 CG GLU A 4 31.381 24.026 -11.695 1.00 0.00 C ATOM 63 CD GLU A 4 31.257 24.575 -10.282 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.685 25.674 -10.111 1.00 0.00 O ATOM 65 OE2 GLU A 4 31.729 23.911 -9.334 1.00 0.00 O ATOM 0 H GLU A 4 28.683 21.432 -13.450 1.00 0.00 H new ATOM 0 HA GLU A 4 30.255 23.916 -14.182 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.260 24.101 -12.088 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.837 22.521 -11.595 1.00 0.00 H new ATOM 0 HG2 GLU A 4 32.177 23.282 -11.721 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.676 24.832 -12.367 1.00 0.00 H new ATOM 72 N TYR A 5 31.871 22.223 -15.224 1.00 0.00 N ATOM 73 CA TYR A 5 32.757 21.251 -15.875 1.00 0.00 C ATOM 74 C TYR A 5 34.170 21.858 -15.984 1.00 0.00 C ATOM 75 O TYR A 5 34.459 22.580 -16.945 1.00 0.00 O ATOM 76 CB TYR A 5 32.026 20.716 -17.155 1.00 0.00 C ATOM 77 CG TYR A 5 32.386 21.236 -18.568 1.00 0.00 C ATOM 78 CD1 TYR A 5 31.864 22.427 -19.049 1.00 0.00 C ATOM 79 CD2 TYR A 5 33.182 20.470 -19.408 1.00 0.00 C ATOM 80 CE1 TYR A 5 32.095 22.805 -20.360 1.00 0.00 C ATOM 81 CE2 TYR A 5 33.430 20.866 -20.707 1.00 0.00 C ATOM 82 CZ TYR A 5 32.881 22.033 -21.186 1.00 0.00 C ATOM 83 OH TYR A 5 33.103 22.417 -22.482 1.00 0.00 O ATOM 0 H TYR A 5 31.766 23.102 -15.731 1.00 0.00 H new ATOM 0 HA TYR A 5 32.953 20.340 -15.310 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.164 19.635 -17.170 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.961 20.899 -17.012 1.00 0.00 H new ATOM 0 HD1 TYR A 5 31.277 23.060 -18.400 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.614 19.551 -19.040 1.00 0.00 H new ATOM 0 HE1 TYR A 5 31.654 23.715 -20.739 1.00 0.00 H new ATOM 0 HE2 TYR A 5 34.055 20.260 -21.347 1.00 0.00 H new ATOM 0 HH TYR A 5 33.680 21.759 -22.924 1.00 0.00 H new ATOM 93 N THR A 6 35.013 21.544 -14.976 1.00 0.00 N ATOM 94 CA THR A 6 36.440 21.943 -14.933 1.00 0.00 C ATOM 95 C THR A 6 37.237 20.733 -15.475 1.00 0.00 C ATOM 96 O THR A 6 37.118 19.612 -14.965 1.00 0.00 O ATOM 97 CB THR A 6 36.901 22.297 -13.488 1.00 0.00 C ATOM 98 OG1 THR A 6 35.892 22.999 -12.766 1.00 0.00 O ATOM 99 CG2 THR A 6 38.190 23.116 -13.333 1.00 0.00 C ATOM 0 H THR A 6 34.722 21.002 -14.162 1.00 0.00 H new ATOM 0 HA THR A 6 36.605 22.840 -15.530 1.00 0.00 H new ATOM 0 HB THR A 6 37.105 21.303 -13.089 1.00 0.00 H new ATOM 0 HG1 THR A 6 36.217 23.202 -11.864 1.00 0.00 H new ATOM 0 HG21 THR A 6 38.387 23.287 -12.275 1.00 0.00 H new ATOM 0 HG22 THR A 6 39.024 22.569 -13.774 1.00 0.00 H new ATOM 0 HG23 THR A 6 38.076 24.074 -13.840 1.00 0.00 H new ATOM 107 N ILE A 7 38.088 21.046 -16.451 1.00 0.00 N ATOM 108 CA ILE A 7 38.955 20.070 -17.153 1.00 0.00 C ATOM 109 C ILE A 7 40.367 20.332 -16.504 1.00 0.00 C ATOM 110 O ILE A 7 40.895 21.407 -16.826 1.00 0.00 O ATOM 111 CB ILE A 7 38.927 20.101 -18.734 1.00 0.00 C ATOM 112 CG1 ILE A 7 37.533 20.291 -19.431 1.00 0.00 C ATOM 113 CG2 ILE A 7 39.686 18.879 -19.349 1.00 0.00 C ATOM 114 CD1 ILE A 7 36.401 19.268 -19.250 1.00 0.00 C ATOM 0 H ILE A 7 38.205 22.001 -16.791 1.00 0.00 H new ATOM 0 HA ILE A 7 38.600 19.049 -17.015 1.00 0.00 H new ATOM 0 HB ILE A 7 39.453 21.030 -18.956 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.144 21.256 -19.105 1.00 0.00 H new ATOM 0 HG13 ILE A 7 37.722 20.369 -20.502 1.00 0.00 H new ATOM 0 HG21 ILE A 7 39.645 18.935 -20.437 1.00 0.00 H new ATOM 0 HG22 ILE A 7 40.726 18.896 -19.024 1.00 0.00 H new ATOM 0 HG23 ILE A 7 39.216 17.954 -19.016 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.526 19.589 -19.816 1.00 0.00 H new ATOM 0 HD12 ILE A 7 36.730 18.294 -19.612 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.143 19.194 -18.194 1.00 0.00 H new HETATM 126 N DPR A 8 41.000 19.491 -15.604 1.00 0.00 N HETATM 127 CA DPR A 8 42.317 19.819 -14.998 1.00 0.00 C HETATM 128 CB DPR A 8 42.840 18.446 -14.543 1.00 0.00 C HETATM 129 CG DPR A 8 41.605 17.581 -14.285 1.00 0.00 C HETATM 130 CD DPR A 8 40.590 18.093 -15.302 1.00 0.00 C HETATM 131 C DPR A 8 42.183 20.914 -13.895 1.00 0.00 C HETATM 132 O DPR A 8 41.924 20.631 -12.718 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.819 16.522 -14.431 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.242 17.695 -13.264 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.578 18.059 -14.898 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.594 17.480 -16.203 1.00 0.00 H new HETATM 0 HB3 DPR A 8 43.475 17.999 -15.308 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.445 18.540 -13.641 1.00 0.00 H new HETATM 0 HA DPR A 8 43.034 20.286 -15.673 1.00 0.00 H new ATOM 140 N SER A 9 42.321 22.174 -14.362 1.00 0.00 N ATOM 141 CA SER A 9 42.012 23.411 -13.582 1.00 0.00 C ATOM 142 C SER A 9 41.169 24.473 -14.377 1.00 0.00 C ATOM 143 O SER A 9 41.018 25.607 -13.898 1.00 0.00 O ATOM 144 CB SER A 9 43.351 24.009 -13.093 1.00 0.00 C ATOM 145 OG SER A 9 44.139 24.432 -14.198 1.00 0.00 O ATOM 0 H SER A 9 42.655 22.372 -15.305 1.00 0.00 H new ATOM 0 HA SER A 9 41.377 23.133 -12.741 1.00 0.00 H new ATOM 0 HB2 SER A 9 43.159 24.853 -12.431 1.00 0.00 H new ATOM 0 HB3 SER A 9 43.897 23.266 -12.512 1.00 0.00 H new ATOM 0 HG SER A 9 44.983 24.810 -13.873 1.00 0.00 H new ATOM 151 N TYR A 10 40.581 24.104 -15.547 1.00 0.00 N ATOM 152 CA TYR A 10 39.968 25.061 -16.501 1.00 0.00 C ATOM 153 C TYR A 10 38.419 24.958 -16.484 1.00 0.00 C ATOM 154 O TYR A 10 37.853 24.060 -17.122 1.00 0.00 O ATOM 155 CB TYR A 10 40.596 24.780 -17.903 1.00 0.00 C ATOM 156 CG TYR A 10 40.438 25.901 -18.962 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.952 27.185 -18.766 1.00 0.00 C ATOM 158 CD2 TYR A 10 39.807 25.616 -20.166 1.00 0.00 C ATOM 159 CE1 TYR A 10 40.747 28.174 -19.706 1.00 0.00 C ATOM 160 CE2 TYR A 10 39.644 26.600 -21.119 1.00 0.00 C ATOM 161 CZ TYR A 10 40.099 27.880 -20.887 1.00 0.00 C ATOM 162 OH TYR A 10 39.899 28.861 -21.822 1.00 0.00 O ATOM 0 H TYR A 10 40.520 23.133 -15.853 1.00 0.00 H new ATOM 0 HA TYR A 10 40.179 26.092 -16.219 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.660 24.583 -17.769 1.00 0.00 H new ATOM 0 HB3 TYR A 10 40.151 23.868 -18.301 1.00 0.00 H new ATOM 0 HD1 TYR A 10 41.515 27.406 -17.871 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.442 24.618 -20.357 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.094 29.179 -19.517 1.00 0.00 H new ATOM 0 HE2 TYR A 10 39.156 26.366 -22.054 1.00 0.00 H new ATOM 0 HH TYR A 10 39.429 28.485 -22.595 1.00 0.00 H new ATOM 172 N THR A 11 37.747 25.879 -15.745 1.00 0.00 N ATOM 173 CA THR A 11 36.278 25.820 -15.481 1.00 0.00 C ATOM 174 C THR A 11 35.511 26.525 -16.643 1.00 0.00 C ATOM 175 O THR A 11 35.926 27.593 -17.111 1.00 0.00 O ATOM 176 CB THR A 11 35.927 26.444 -14.080 1.00 0.00 C ATOM 177 OG1 THR A 11 36.900 26.099 -13.098 1.00 0.00 O ATOM 178 CG2 THR A 11 34.570 26.024 -13.480 1.00 0.00 C ATOM 0 H THR A 11 38.204 26.683 -15.315 1.00 0.00 H new ATOM 0 HA THR A 11 35.962 24.777 -15.445 1.00 0.00 H new ATOM 0 HB THR A 11 35.897 27.511 -14.300 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.655 26.502 -12.239 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.432 26.513 -12.515 1.00 0.00 H new ATOM 0 HG22 THR A 11 33.767 26.320 -14.155 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.551 24.943 -13.345 1.00 0.00 H new ATOM 186 N PHE A 12 34.362 25.927 -17.023 1.00 0.00 N ATOM 187 CA PHE A 12 33.366 26.549 -17.942 1.00 0.00 C ATOM 188 C PHE A 12 31.993 26.198 -17.307 1.00 0.00 C ATOM 189 O PHE A 12 31.723 25.013 -17.061 1.00 0.00 O ATOM 190 CB PHE A 12 33.358 26.087 -19.429 1.00 0.00 C ATOM 191 CG PHE A 12 34.654 25.583 -20.102 1.00 0.00 C ATOM 192 CD1 PHE A 12 35.105 24.291 -19.849 1.00 0.00 C ATOM 193 CD2 PHE A 12 35.346 26.373 -21.007 1.00 0.00 C ATOM 194 CE1 PHE A 12 36.214 23.803 -20.506 1.00 0.00 C ATOM 195 CE2 PHE A 12 36.447 25.871 -21.669 1.00 0.00 C ATOM 196 CZ PHE A 12 36.887 24.588 -21.412 1.00 0.00 C ATOM 0 H PHE A 12 34.092 24.997 -16.704 1.00 0.00 H new ATOM 0 HA PHE A 12 33.615 27.607 -18.021 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.621 25.289 -19.514 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.992 26.924 -20.024 1.00 0.00 H new ATOM 0 HD1 PHE A 12 34.585 23.669 -19.136 1.00 0.00 H new ATOM 0 HD2 PHE A 12 35.022 27.386 -21.194 1.00 0.00 H new ATOM 0 HE1 PHE A 12 36.556 22.798 -20.308 1.00 0.00 H new ATOM 0 HE2 PHE A 12 36.967 26.484 -22.391 1.00 0.00 H new ATOM 0 HZ PHE A 12 37.758 24.202 -21.921 1.00 0.00 H new ATOM 206 N ARG A 13 31.132 27.204 -17.087 1.00 0.00 N ATOM 207 CA ARG A 13 29.859 27.032 -16.323 1.00 0.00 C ATOM 208 C ARG A 13 28.724 27.422 -17.304 1.00 0.00 C ATOM 209 O ARG A 13 28.677 28.575 -17.754 1.00 0.00 O ATOM 210 CB ARG A 13 29.791 27.876 -15.022 1.00 0.00 C ATOM 211 CG ARG A 13 30.861 27.594 -13.933 1.00 0.00 C ATOM 212 CD ARG A 13 30.665 28.396 -12.641 1.00 0.00 C ATOM 213 NE ARG A 13 31.738 28.064 -11.669 1.00 0.00 N ATOM 214 CZ ARG A 13 32.102 28.803 -10.589 1.00 0.00 C ATOM 215 NH1 ARG A 13 31.555 29.966 -10.205 1.00 0.00 N ATOM 216 NH2 ARG A 13 33.086 28.331 -9.846 1.00 0.00 N ATOM 0 H ARG A 13 31.284 28.155 -17.424 1.00 0.00 H new ATOM 0 HA ARG A 13 29.773 26.002 -15.977 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.860 28.928 -15.299 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.808 27.728 -14.575 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.849 26.531 -13.693 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.847 27.818 -14.341 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.679 29.464 -12.860 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.690 28.172 -12.209 1.00 0.00 H new ATOM 0 HE ARG A 13 32.251 27.197 -11.828 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.791 30.373 -10.744 1.00 0.00 H new ATOM 0 HH12 ARG A 13 31.903 30.444 -9.374 1.00 0.00 H new ATOM 0 HH21 ARG A 13 33.535 27.449 -10.094 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.397 28.848 -9.024 1.00 0.00 H new ATOM 230 N GLY A 14 27.849 26.449 -17.640 1.00 0.00 N ATOM 231 CA GLY A 14 26.774 26.624 -18.654 1.00 0.00 C ATOM 232 C GLY A 14 25.403 25.924 -18.325 1.00 0.00 C ATOM 233 O GLY A 14 25.364 25.298 -17.257 1.00 0.00 O ATOM 0 H GLY A 14 27.864 25.520 -17.219 1.00 0.00 H new ATOM 0 HA2 GLY A 14 26.594 27.691 -18.785 1.00 0.00 H new ATOM 0 HA3 GLY A 14 27.135 26.243 -19.609 1.00 0.00 H new ATOM 237 N PRO A 15 24.258 25.976 -19.113 1.00 0.00 N ATOM 238 CA PRO A 15 22.942 25.384 -18.689 1.00 0.00 C ATOM 239 C PRO A 15 22.584 23.960 -19.261 1.00 0.00 C ATOM 240 O PRO A 15 21.452 23.662 -19.666 1.00 0.00 O ATOM 241 CB PRO A 15 22.042 26.527 -19.188 1.00 0.00 C ATOM 242 CG PRO A 15 22.726 27.191 -20.397 1.00 0.00 C ATOM 243 CD PRO A 15 24.119 26.567 -20.472 1.00 0.00 C ATOM 0 HA PRO A 15 22.874 25.130 -17.631 1.00 0.00 H new ATOM 0 HB2 PRO A 15 21.062 26.142 -19.471 1.00 0.00 H new ATOM 0 HB3 PRO A 15 21.881 27.257 -18.395 1.00 0.00 H new ATOM 0 HG2 PRO A 15 22.165 27.010 -21.314 1.00 0.00 H new ATOM 0 HG3 PRO A 15 22.787 28.272 -20.269 1.00 0.00 H new ATOM 0 HD2 PRO A 15 24.188 25.812 -21.256 1.00 0.00 H new ATOM 0 HD3 PRO A 15 24.890 27.310 -20.676 1.00 0.00 H new ATOM 251 N GLY A 16 23.636 23.140 -19.278 1.00 0.00 N ATOM 252 CA GLY A 16 23.697 21.860 -20.005 1.00 0.00 C ATOM 253 C GLY A 16 24.192 20.692 -19.138 1.00 0.00 C ATOM 254 O GLY A 16 24.579 20.881 -17.977 1.00 0.00 O ATOM 0 H GLY A 16 24.497 23.350 -18.773 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.706 21.622 -20.392 1.00 0.00 H new ATOM 0 HA3 GLY A 16 24.357 21.970 -20.866 1.00 0.00 H new ATOM 258 N CYS A 17 24.172 19.470 -19.726 1.00 0.00 N ATOM 259 CA CYS A 17 24.814 18.253 -19.138 1.00 0.00 C ATOM 260 C CYS A 17 25.259 17.304 -20.327 1.00 0.00 C ATOM 261 O CYS A 17 24.529 16.331 -20.566 1.00 0.00 O ATOM 262 CB CYS A 17 23.988 17.607 -17.990 1.00 0.00 C ATOM 263 SG CYS A 17 24.595 15.994 -17.504 1.00 0.00 S ATOM 0 H CYS A 17 23.713 19.294 -20.620 1.00 0.00 H new ATOM 0 HA CYS A 17 25.722 18.521 -18.597 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.002 18.269 -17.124 1.00 0.00 H new ATOM 0 HB3 CYS A 17 22.949 17.517 -18.306 1.00 0.00 H new ATOM 268 N PRO A 18 26.427 17.482 -21.059 1.00 0.00 N ATOM 269 CA PRO A 18 26.950 16.472 -22.021 1.00 0.00 C ATOM 270 C PRO A 18 27.749 15.317 -21.324 1.00 0.00 C ATOM 271 O PRO A 18 28.245 15.500 -20.204 1.00 0.00 O ATOM 272 CB PRO A 18 27.784 17.362 -22.966 1.00 0.00 C ATOM 273 CG PRO A 18 28.322 18.532 -22.141 1.00 0.00 C ATOM 274 CD PRO A 18 27.278 18.704 -21.044 1.00 0.00 C ATOM 0 HA PRO A 18 26.182 15.903 -22.546 1.00 0.00 H new ATOM 0 HB2 PRO A 18 28.604 16.793 -23.404 1.00 0.00 H new ATOM 0 HB3 PRO A 18 27.171 17.725 -23.791 1.00 0.00 H new ATOM 0 HG2 PRO A 18 29.306 18.312 -21.727 1.00 0.00 H new ATOM 0 HG3 PRO A 18 28.424 19.435 -22.743 1.00 0.00 H new ATOM 0 HD2 PRO A 18 27.756 18.829 -20.073 1.00 0.00 H new ATOM 0 HD3 PRO A 18 26.676 19.596 -21.220 1.00 0.00 H new ATOM 282 N THR A 19 27.900 14.163 -22.018 1.00 0.00 N ATOM 283 CA THR A 19 28.697 12.994 -21.545 1.00 0.00 C ATOM 284 C THR A 19 30.208 13.223 -21.862 1.00 0.00 C ATOM 285 O THR A 19 30.550 13.692 -22.955 1.00 0.00 O ATOM 286 CB THR A 19 28.206 11.671 -22.205 1.00 0.00 C ATOM 287 OG1 THR A 19 28.108 11.816 -23.617 1.00 0.00 O ATOM 288 CG2 THR A 19 26.893 11.071 -21.669 1.00 0.00 C ATOM 0 H THR A 19 27.470 14.011 -22.930 1.00 0.00 H new ATOM 0 HA THR A 19 28.561 12.901 -20.467 1.00 0.00 H new ATOM 0 HB THR A 19 28.979 10.955 -21.924 1.00 0.00 H new ATOM 0 HG1 THR A 19 27.800 10.974 -24.012 1.00 0.00 H new ATOM 0 HG21 THR A 19 26.664 10.154 -22.212 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.002 10.847 -20.608 1.00 0.00 H new ATOM 0 HG23 THR A 19 26.083 11.787 -21.808 1.00 0.00 H new ATOM 296 N LEU A 20 31.074 12.873 -20.885 1.00 0.00 N ATOM 297 CA LEU A 20 32.546 13.128 -20.941 1.00 0.00 C ATOM 298 C LEU A 20 33.310 11.908 -20.343 1.00 0.00 C ATOM 299 O LEU A 20 32.872 11.335 -19.337 1.00 0.00 O ATOM 300 CB LEU A 20 32.947 14.429 -20.156 1.00 0.00 C ATOM 301 CG LEU A 20 32.468 15.859 -20.603 1.00 0.00 C ATOM 302 CD1 LEU A 20 32.764 16.923 -19.511 1.00 0.00 C ATOM 303 CD2 LEU A 20 33.036 16.360 -21.961 1.00 0.00 C ATOM 0 H LEU A 20 30.779 12.404 -20.029 1.00 0.00 H new ATOM 0 HA LEU A 20 32.818 13.270 -21.987 1.00 0.00 H new ATOM 0 HB2 LEU A 20 32.609 14.292 -19.129 1.00 0.00 H new ATOM 0 HB3 LEU A 20 34.036 14.457 -20.132 1.00 0.00 H new ATOM 0 HG LEU A 20 31.394 15.737 -20.745 1.00 0.00 H new ATOM 0 HD11 LEU A 20 32.421 17.900 -19.852 1.00 0.00 H new ATOM 0 HD12 LEU A 20 32.243 16.656 -18.592 1.00 0.00 H new ATOM 0 HD13 LEU A 20 33.837 16.961 -19.322 1.00 0.00 H new ATOM 0 HD21 LEU A 20 32.644 17.354 -22.175 1.00 0.00 H new ATOM 0 HD22 LEU A 20 34.124 16.403 -21.907 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.739 15.674 -22.755 1.00 0.00 H new ATOM 315 N LYS A 21 34.497 11.589 -20.919 1.00 0.00 N ATOM 316 CA LYS A 21 35.413 10.520 -20.451 1.00 0.00 C ATOM 317 C LYS A 21 35.909 10.628 -18.944 1.00 0.00 C ATOM 318 O LYS A 21 35.843 11.762 -18.450 1.00 0.00 O ATOM 319 CB LYS A 21 36.622 10.392 -21.444 1.00 0.00 C ATOM 320 CG LYS A 21 36.447 9.541 -22.739 1.00 0.00 C ATOM 321 CD LYS A 21 35.543 10.055 -23.888 1.00 0.00 C ATOM 322 CE LYS A 21 36.157 11.095 -24.844 1.00 0.00 C ATOM 323 NZ LYS A 21 35.186 11.477 -25.880 1.00 0.00 N ATOM 0 H LYS A 21 34.851 12.080 -21.740 1.00 0.00 H new ATOM 0 HA LYS A 21 34.814 9.609 -20.451 1.00 0.00 H new ATOM 0 HB2 LYS A 21 36.907 11.399 -21.748 1.00 0.00 H new ATOM 0 HB3 LYS A 21 37.463 9.977 -20.888 1.00 0.00 H new ATOM 0 HG2 LYS A 21 37.441 9.378 -23.156 1.00 0.00 H new ATOM 0 HG3 LYS A 21 36.064 8.566 -22.437 1.00 0.00 H new ATOM 0 HD2 LYS A 21 35.225 9.197 -24.479 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.646 10.488 -23.446 1.00 0.00 H new ATOM 0 HE2 LYS A 21 36.465 11.977 -24.282 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.053 10.685 -25.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 35.615 12.179 -26.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 34.912 10.636 -26.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 34.343 11.887 -25.431 1.00 0.00 H new ATOM 337 N PRO A 22 36.397 9.572 -18.179 1.00 0.00 N ATOM 338 CA PRO A 22 36.684 9.693 -16.720 1.00 0.00 C ATOM 339 C PRO A 22 37.934 10.566 -16.385 1.00 0.00 C ATOM 340 O PRO A 22 38.891 10.603 -17.167 1.00 0.00 O ATOM 341 CB PRO A 22 36.800 8.226 -16.262 1.00 0.00 C ATOM 342 CG PRO A 22 37.224 7.427 -17.491 1.00 0.00 C ATOM 343 CD PRO A 22 36.548 8.163 -18.640 1.00 0.00 C ATOM 0 HA PRO A 22 35.902 10.235 -16.187 1.00 0.00 H new ATOM 0 HB2 PRO A 22 37.532 8.125 -15.461 1.00 0.00 H new ATOM 0 HB3 PRO A 22 35.849 7.864 -15.872 1.00 0.00 H new ATOM 0 HG2 PRO A 22 38.308 7.411 -17.606 1.00 0.00 H new ATOM 0 HG3 PRO A 22 36.895 6.390 -17.429 1.00 0.00 H new ATOM 0 HD2 PRO A 22 37.149 8.110 -19.548 1.00 0.00 H new ATOM 0 HD3 PRO A 22 35.579 7.721 -18.873 1.00 0.00 H new HETATM 351 N DAL A 23 37.874 11.250 -15.224 1.00 0.00 N HETATM 352 CA DAL A 23 38.887 12.253 -14.784 1.00 0.00 C HETATM 353 CB DAL A 23 39.256 11.926 -13.333 1.00 0.00 C HETATM 354 C DAL A 23 38.497 13.757 -14.887 1.00 0.00 C HETATM 355 O DAL A 23 39.426 14.569 -14.946 1.00 0.00 O HETATM 0 HB3 DAL A 23 38.364 11.985 -12.709 1.00 0.00 H new HETATM 0 HB2 DAL A 23 39.669 10.919 -13.281 1.00 0.00 H new HETATM 0 HB1 DAL A 23 39.997 12.641 -12.976 1.00 0.00 H new HETATM 0 HA DAL A 23 39.714 12.157 -15.487 1.00 0.00 H new HETATM 0 H DAL A 23 37.562 10.523 -14.580 1.00 0.00 H new ATOM 361 N ILE A 24 37.194 14.128 -14.870 1.00 0.00 N ATOM 362 CA ILE A 24 36.709 15.540 -14.983 1.00 0.00 C ATOM 363 C ILE A 24 35.712 15.681 -13.780 1.00 0.00 C ATOM 364 O ILE A 24 34.869 14.802 -13.544 1.00 0.00 O ATOM 365 CB ILE A 24 36.091 15.851 -16.407 1.00 0.00 C ATOM 366 CG1 ILE A 24 37.122 15.707 -17.607 1.00 0.00 C ATOM 367 CG2 ILE A 24 35.390 17.259 -16.488 1.00 0.00 C ATOM 368 CD1 ILE A 24 36.534 15.441 -18.998 1.00 0.00 C ATOM 0 H ILE A 24 36.435 13.453 -14.777 1.00 0.00 H new ATOM 0 HA ILE A 24 37.504 16.283 -14.918 1.00 0.00 H new ATOM 0 HB ILE A 24 35.333 15.077 -16.525 1.00 0.00 H new ATOM 0 HG12 ILE A 24 37.713 16.621 -17.658 1.00 0.00 H new ATOM 0 HG13 ILE A 24 37.809 14.895 -17.368 1.00 0.00 H new ATOM 0 HG21 ILE A 24 34.988 17.408 -17.490 1.00 0.00 H new ATOM 0 HG22 ILE A 24 34.579 17.304 -15.762 1.00 0.00 H new ATOM 0 HG23 ILE A 24 36.117 18.041 -16.268 1.00 0.00 H new ATOM 0 HD11 ILE A 24 37.342 15.364 -19.726 1.00 0.00 H new ATOM 0 HD12 ILE A 24 35.969 14.509 -18.982 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.872 16.261 -19.276 1.00 0.00 H new ATOM 380 N THR A 25 35.741 16.865 -13.133 1.00 0.00 N ATOM 381 CA THR A 25 34.710 17.275 -12.101 1.00 0.00 C ATOM 382 C THR A 25 33.452 18.028 -12.650 1.00 0.00 C ATOM 383 O THR A 25 32.978 19.066 -12.173 1.00 0.00 O ATOM 384 CB THR A 25 35.417 17.933 -10.910 1.00 0.00 C ATOM 385 OG1 THR A 25 34.542 17.905 -9.791 1.00 0.00 O ATOM 386 CG2 THR A 25 35.953 19.371 -11.055 1.00 0.00 C ATOM 0 H THR A 25 36.461 17.570 -13.293 1.00 0.00 H new ATOM 0 HA THR A 25 34.230 16.366 -11.739 1.00 0.00 H new ATOM 0 HB THR A 25 36.321 17.333 -10.807 1.00 0.00 H new ATOM 0 HG1 THR A 25 34.982 18.322 -9.021 1.00 0.00 H new ATOM 0 HG21 THR A 25 36.423 19.680 -10.121 1.00 0.00 H new ATOM 0 HG22 THR A 25 36.688 19.406 -11.860 1.00 0.00 H new ATOM 0 HG23 THR A 25 35.128 20.045 -11.287 1.00 0.00 H new ATOM 394 N VAL A 26 32.907 17.308 -13.614 1.00 0.00 N ATOM 395 CA VAL A 26 31.638 17.580 -14.346 1.00 0.00 C ATOM 396 C VAL A 26 30.464 17.226 -13.375 1.00 0.00 C ATOM 397 O VAL A 26 30.264 16.055 -13.037 1.00 0.00 O ATOM 398 CB VAL A 26 31.624 16.909 -15.777 1.00 0.00 C ATOM 399 CG1 VAL A 26 31.763 15.365 -15.893 1.00 0.00 C ATOM 400 CG2 VAL A 26 30.448 17.395 -16.681 1.00 0.00 C ATOM 0 H VAL A 26 33.354 16.453 -13.945 1.00 0.00 H new ATOM 0 HA VAL A 26 31.522 18.632 -14.607 1.00 0.00 H new ATOM 0 HB VAL A 26 32.579 17.284 -16.144 1.00 0.00 H new ATOM 0 HG11 VAL A 26 31.734 15.075 -16.943 1.00 0.00 H new ATOM 0 HG12 VAL A 26 32.711 15.051 -15.456 1.00 0.00 H new ATOM 0 HG13 VAL A 26 30.942 14.885 -15.361 1.00 0.00 H new ATOM 0 HG21 VAL A 26 30.501 16.893 -17.647 1.00 0.00 H new ATOM 0 HG22 VAL A 26 29.498 17.159 -16.201 1.00 0.00 H new ATOM 0 HG23 VAL A 26 30.523 18.473 -16.827 1.00 0.00 H new ATOM 410 N ARG A 27 29.806 18.297 -12.914 1.00 0.00 N ATOM 411 CA ARG A 27 28.782 18.258 -11.842 1.00 0.00 C ATOM 412 C ARG A 27 27.442 18.584 -12.567 1.00 0.00 C ATOM 413 O ARG A 27 27.025 19.743 -12.670 1.00 0.00 O ATOM 414 CB ARG A 27 29.269 19.238 -10.736 1.00 0.00 C ATOM 415 CG ARG A 27 28.469 19.218 -9.413 1.00 0.00 C ATOM 416 CD ARG A 27 29.051 20.143 -8.331 1.00 0.00 C ATOM 417 NE ARG A 27 28.211 20.085 -7.108 1.00 0.00 N ATOM 418 CZ ARG A 27 28.588 20.446 -5.854 1.00 0.00 C ATOM 419 NH1 ARG A 27 29.790 20.922 -5.495 1.00 0.00 N ATOM 420 NH2 ARG A 27 27.687 20.317 -4.898 1.00 0.00 N ATOM 0 H ARG A 27 29.968 19.236 -13.277 1.00 0.00 H new ATOM 0 HA ARG A 27 28.625 17.313 -11.321 1.00 0.00 H new ATOM 0 HB2 ARG A 27 30.311 19.012 -10.511 1.00 0.00 H new ATOM 0 HB3 ARG A 27 29.243 20.251 -11.138 1.00 0.00 H new ATOM 0 HG2 ARG A 27 27.439 19.512 -9.616 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.440 18.198 -9.030 1.00 0.00 H new ATOM 0 HD2 ARG A 27 30.072 19.843 -8.095 1.00 0.00 H new ATOM 0 HD3 ARG A 27 29.097 21.167 -8.702 1.00 0.00 H new ATOM 0 HE ARG A 27 27.258 19.740 -7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 27 30.521 21.041 -6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 27 29.972 21.165 -4.521 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.757 19.960 -5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.921 20.574 -3.939 1.00 0.00 H new ATOM 434 N CYS A 28 26.816 17.500 -13.068 1.00 0.00 N ATOM 435 CA CYS A 28 25.657 17.530 -13.996 1.00 0.00 C ATOM 436 C CYS A 28 24.346 17.941 -13.292 1.00 0.00 C ATOM 437 O CYS A 28 24.045 17.457 -12.197 1.00 0.00 O ATOM 438 CB CYS A 28 25.549 16.101 -14.574 1.00 0.00 C ATOM 439 SG CYS A 28 24.102 15.768 -15.591 1.00 0.00 S ATOM 0 H CYS A 28 27.107 16.551 -12.834 1.00 0.00 H new ATOM 0 HA CYS A 28 25.810 18.278 -14.774 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.440 15.903 -15.169 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.556 15.394 -13.745 1.00 0.00 H new ATOM 444 N GLU A 29 23.578 18.839 -13.963 1.00 0.00 N ATOM 445 CA GLU A 29 22.279 19.435 -13.506 1.00 0.00 C ATOM 446 C GLU A 29 22.419 20.221 -12.178 1.00 0.00 C ATOM 447 O GLU A 29 23.032 19.695 -11.225 1.00 0.00 O ATOM 448 CB GLU A 29 21.090 18.411 -13.486 1.00 0.00 C ATOM 449 CG GLU A 29 19.657 18.967 -13.606 1.00 0.00 C ATOM 450 CD GLU A 29 18.609 17.867 -13.494 1.00 0.00 C ATOM 451 OE1 GLU A 29 18.364 17.382 -12.369 1.00 0.00 O ATOM 452 OE2 GLU A 29 18.027 17.484 -14.532 1.00 0.00 O ATOM 453 OXT GLU A 29 21.908 21.359 -12.097 1.00 0.00 O ATOM 0 H GLU A 29 23.854 19.188 -14.881 1.00 0.00 H new ATOM 0 HA GLU A 29 22.011 20.167 -14.268 1.00 0.00 H new ATOM 0 HB2 GLU A 29 21.244 17.704 -14.301 1.00 0.00 H new ATOM 0 HB3 GLU A 29 21.152 17.844 -12.557 1.00 0.00 H new ATOM 0 HG2 GLU A 29 19.489 19.709 -12.825 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.545 19.479 -14.562 1.00 0.00 H new TER 460 GLU A 29