USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=10 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 ILE 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+ 148:sc=0.000968 (180deg=0) USER MOD Single : A 1 SER OG : rot 59:sc= 0.29 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 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 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 40:sc= 0.417 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 26.141 9.648 -16.698 1.00 0.00 N ATOM 2 CA SER A 1 25.969 11.103 -16.859 1.00 0.00 C ATOM 3 C SER A 1 27.342 11.760 -17.115 1.00 0.00 C ATOM 4 O SER A 1 28.291 11.516 -16.358 1.00 0.00 O ATOM 5 CB SER A 1 25.326 11.674 -15.590 1.00 0.00 C ATOM 6 OG SER A 1 25.078 13.064 -15.747 1.00 0.00 O ATOM 0 H1 SER A 1 25.427 9.285 -16.035 1.00 0.00 H new ATOM 0 H2 SER A 1 26.026 9.181 -17.620 1.00 0.00 H new ATOM 0 H3 SER A 1 27.092 9.450 -16.326 1.00 0.00 H new ATOM 0 HA SER A 1 25.321 11.312 -17.710 1.00 0.00 H new ATOM 0 HB2 SER A 1 24.392 11.152 -15.381 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.982 11.509 -14.735 1.00 0.00 H new ATOM 0 HG SER A 1 24.484 13.206 -16.513 1.00 0.00 H new ATOM 14 N LYS A 2 27.417 12.594 -18.174 1.00 0.00 N ATOM 15 CA LYS A 2 28.676 13.277 -18.605 1.00 0.00 C ATOM 16 C LYS A 2 28.692 14.680 -17.946 1.00 0.00 C ATOM 17 O LYS A 2 27.730 15.443 -18.097 1.00 0.00 O ATOM 18 CB LYS A 2 28.795 13.451 -20.145 1.00 0.00 C ATOM 19 CG LYS A 2 28.990 12.166 -20.991 1.00 0.00 C ATOM 20 CD LYS A 2 29.088 12.418 -22.511 1.00 0.00 C ATOM 21 CE LYS A 2 29.279 11.134 -23.334 1.00 0.00 C ATOM 22 NZ LYS A 2 29.364 11.453 -24.768 1.00 0.00 N ATOM 0 H LYS A 2 26.613 12.819 -18.760 1.00 0.00 H new ATOM 0 HA LYS A 2 29.515 12.654 -18.296 1.00 0.00 H new ATOM 0 HB2 LYS A 2 27.895 13.955 -20.498 1.00 0.00 H new ATOM 0 HB3 LYS A 2 29.633 14.118 -20.346 1.00 0.00 H new ATOM 0 HG2 LYS A 2 29.896 11.660 -20.659 1.00 0.00 H new ATOM 0 HG3 LYS A 2 28.158 11.488 -20.799 1.00 0.00 H new ATOM 0 HD2 LYS A 2 28.183 12.924 -22.847 1.00 0.00 H new ATOM 0 HD3 LYS A 2 29.921 13.093 -22.706 1.00 0.00 H new ATOM 0 HE2 LYS A 2 30.186 10.621 -23.014 1.00 0.00 H new ATOM 0 HE3 LYS A 2 28.447 10.452 -23.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 29.493 10.576 -25.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 28.487 11.923 -25.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 30.172 12.086 -24.936 1.00 0.00 H new ATOM 36 N TYR A 3 29.809 15.006 -17.260 1.00 0.00 N ATOM 37 CA TYR A 3 30.019 16.309 -16.583 1.00 0.00 C ATOM 38 C TYR A 3 30.561 17.346 -17.596 1.00 0.00 C ATOM 39 O TYR A 3 31.601 17.079 -18.206 1.00 0.00 O ATOM 40 CB TYR A 3 30.977 16.128 -15.370 1.00 0.00 C ATOM 41 CG TYR A 3 32.509 15.917 -15.604 1.00 0.00 C ATOM 42 CD1 TYR A 3 32.997 14.752 -16.183 1.00 0.00 C ATOM 43 CD2 TYR A 3 33.412 16.935 -15.305 1.00 0.00 C ATOM 44 CE1 TYR A 3 34.345 14.603 -16.447 1.00 0.00 C ATOM 45 CE2 TYR A 3 34.761 16.772 -15.553 1.00 0.00 C ATOM 46 CZ TYR A 3 35.228 15.610 -16.125 1.00 0.00 C ATOM 47 OH TYR A 3 36.565 15.461 -16.386 1.00 0.00 O ATOM 0 H TYR A 3 30.598 14.368 -17.158 1.00 0.00 H new ATOM 0 HA TYR A 3 29.069 16.683 -16.201 1.00 0.00 H new ATOM 0 HB2 TYR A 3 30.865 17.007 -14.735 1.00 0.00 H new ATOM 0 HB3 TYR A 3 30.616 15.273 -14.798 1.00 0.00 H new ATOM 0 HD1 TYR A 3 32.314 13.953 -16.430 1.00 0.00 H new ATOM 0 HD2 TYR A 3 33.054 17.859 -14.876 1.00 0.00 H new ATOM 0 HE1 TYR A 3 34.707 13.695 -16.907 1.00 0.00 H new ATOM 0 HE2 TYR A 3 35.453 17.560 -15.297 1.00 0.00 H new ATOM 0 HH TYR A 3 37.046 16.265 -16.098 1.00 0.00 H new ATOM 57 N GLU A 4 29.892 18.500 -17.702 1.00 0.00 N ATOM 58 CA GLU A 4 30.380 19.664 -18.491 1.00 0.00 C ATOM 59 C GLU A 4 30.466 20.794 -17.424 1.00 0.00 C ATOM 60 O GLU A 4 29.458 21.473 -17.205 1.00 0.00 O ATOM 61 CB GLU A 4 29.495 19.807 -19.783 1.00 0.00 C ATOM 62 CG GLU A 4 29.284 21.203 -20.419 1.00 0.00 C ATOM 63 CD GLU A 4 28.313 21.207 -21.597 1.00 0.00 C ATOM 64 OE1 GLU A 4 28.575 20.527 -22.612 1.00 0.00 O ATOM 65 OE2 GLU A 4 27.275 21.898 -21.508 1.00 0.00 O ATOM 0 H GLU A 4 28.994 18.665 -17.247 1.00 0.00 H new ATOM 0 HA GLU A 4 31.365 19.623 -18.956 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.929 19.163 -20.548 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.510 19.404 -19.549 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.915 21.887 -19.655 1.00 0.00 H new ATOM 0 HG3 GLU A 4 30.247 21.588 -20.754 1.00 0.00 H new ATOM 72 N TYR A 5 31.653 20.961 -16.785 1.00 0.00 N ATOM 73 CA TYR A 5 31.938 22.107 -15.889 1.00 0.00 C ATOM 74 C TYR A 5 32.924 23.017 -16.619 1.00 0.00 C ATOM 75 O TYR A 5 33.942 22.572 -17.164 1.00 0.00 O ATOM 76 CB TYR A 5 32.464 21.721 -14.477 1.00 0.00 C ATOM 77 CG TYR A 5 33.805 20.983 -14.156 1.00 0.00 C ATOM 78 CD1 TYR A 5 34.655 20.447 -15.117 1.00 0.00 C ATOM 79 CD2 TYR A 5 34.293 21.111 -12.856 1.00 0.00 C ATOM 80 CE1 TYR A 5 35.982 20.189 -14.821 1.00 0.00 C ATOM 81 CE2 TYR A 5 35.616 20.852 -12.563 1.00 0.00 C ATOM 82 CZ TYR A 5 36.462 20.390 -13.545 1.00 0.00 C ATOM 83 OH TYR A 5 37.786 20.177 -13.268 1.00 0.00 O ATOM 0 H TYR A 5 32.432 20.309 -16.877 1.00 0.00 H new ATOM 0 HA TYR A 5 30.996 22.614 -15.681 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.502 22.654 -13.914 1.00 0.00 H new ATOM 0 HB3 TYR A 5 31.680 21.110 -14.030 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.276 20.230 -16.105 1.00 0.00 H new ATOM 0 HD2 TYR A 5 33.624 21.418 -12.065 1.00 0.00 H new ATOM 0 HE1 TYR A 5 36.645 19.828 -15.594 1.00 0.00 H new ATOM 0 HE2 TYR A 5 35.988 21.012 -11.562 1.00 0.00 H new ATOM 0 HH TYR A 5 37.957 20.366 -12.322 1.00 0.00 H new ATOM 93 N THR A 6 32.543 24.298 -16.606 1.00 0.00 N ATOM 94 CA THR A 6 33.198 25.348 -17.418 1.00 0.00 C ATOM 95 C THR A 6 34.002 26.237 -16.430 1.00 0.00 C ATOM 96 O THR A 6 33.429 26.723 -15.445 1.00 0.00 O ATOM 97 CB THR A 6 32.108 26.127 -18.218 1.00 0.00 C ATOM 98 OG1 THR A 6 31.069 25.270 -18.689 1.00 0.00 O ATOM 99 CG2 THR A 6 32.654 26.797 -19.478 1.00 0.00 C ATOM 0 H THR A 6 31.772 24.644 -16.035 1.00 0.00 H new ATOM 0 HA THR A 6 33.888 24.947 -18.161 1.00 0.00 H new ATOM 0 HB THR A 6 31.743 26.864 -17.503 1.00 0.00 H new ATOM 0 HG1 THR A 6 30.408 25.799 -19.183 1.00 0.00 H new ATOM 0 HG21 THR A 6 31.847 27.322 -19.990 1.00 0.00 H new ATOM 0 HG22 THR A 6 33.433 27.508 -19.203 1.00 0.00 H new ATOM 0 HG23 THR A 6 33.072 26.039 -20.141 1.00 0.00 H new ATOM 107 N ILE A 7 35.304 26.450 -16.719 1.00 0.00 N ATOM 108 CA ILE A 7 36.253 27.064 -15.753 1.00 0.00 C ATOM 109 C ILE A 7 36.962 28.128 -16.685 1.00 0.00 C ATOM 110 O ILE A 7 37.898 27.672 -17.355 1.00 0.00 O ATOM 111 CB ILE A 7 37.149 25.993 -14.976 1.00 0.00 C ATOM 112 CG1 ILE A 7 36.385 24.891 -14.138 1.00 0.00 C ATOM 113 CG2 ILE A 7 38.145 26.672 -13.997 1.00 0.00 C ATOM 114 CD1 ILE A 7 35.842 23.679 -14.888 1.00 0.00 C ATOM 0 H ILE A 7 35.727 26.207 -17.615 1.00 0.00 H new ATOM 0 HA ILE A 7 35.821 27.543 -14.875 1.00 0.00 H new ATOM 0 HB ILE A 7 37.644 25.488 -15.805 1.00 0.00 H new ATOM 0 HG12 ILE A 7 37.061 24.530 -13.363 1.00 0.00 H new ATOM 0 HG13 ILE A 7 35.549 25.374 -13.632 1.00 0.00 H new ATOM 0 HG21 ILE A 7 38.734 25.908 -13.490 1.00 0.00 H new ATOM 0 HG22 ILE A 7 38.810 27.332 -14.554 1.00 0.00 H new ATOM 0 HG23 ILE A 7 37.591 27.253 -13.259 1.00 0.00 H new ATOM 0 HD11 ILE A 7 35.344 23.010 -14.186 1.00 0.00 H new ATOM 0 HD12 ILE A 7 35.129 24.008 -15.644 1.00 0.00 H new ATOM 0 HD13 ILE A 7 36.665 23.151 -15.371 1.00 0.00 H new HETATM 126 N DPR A 8 36.607 29.468 -16.810 1.00 0.00 N HETATM 127 CA DPR A 8 37.429 30.444 -17.571 1.00 0.00 C HETATM 128 CB DPR A 8 37.058 31.788 -16.922 1.00 0.00 C HETATM 129 CG DPR A 8 35.632 31.646 -16.384 1.00 0.00 C HETATM 130 CD DPR A 8 35.523 30.160 -16.058 1.00 0.00 C HETATM 131 C DPR A 8 37.146 30.368 -19.096 1.00 0.00 C HETATM 132 O DPR A 8 35.990 30.530 -19.504 1.00 0.00 O HETATM 0 HG3 DPR A 8 35.473 32.264 -15.500 1.00 0.00 H new HETATM 0 HG2 DPR A 8 34.891 31.950 -17.124 1.00 0.00 H new HETATM 0 HD3 DPR A 8 34.546 29.773 -16.346 1.00 0.00 H new HETATM 0 HD2 DPR A 8 35.629 29.992 -14.986 1.00 0.00 H new HETATM 0 HB3 DPR A 8 37.751 32.032 -16.117 1.00 0.00 H new HETATM 0 HB2 DPR A 8 37.117 32.597 -17.650 1.00 0.00 H new HETATM 0 HA DPR A 8 38.502 30.259 -17.518 1.00 0.00 H new ATOM 140 N SER A 9 38.208 30.105 -19.875 1.00 0.00 N ATOM 141 CA SER A 9 38.094 29.781 -21.321 1.00 0.00 C ATOM 142 C SER A 9 37.653 28.331 -21.674 1.00 0.00 C ATOM 143 O SER A 9 37.247 28.141 -22.827 1.00 0.00 O ATOM 144 CB SER A 9 39.453 30.077 -21.981 1.00 0.00 C ATOM 145 OG SER A 9 39.794 31.452 -21.847 1.00 0.00 O ATOM 0 H SER A 9 39.168 30.109 -19.530 1.00 0.00 H new ATOM 0 HA SER A 9 37.285 30.405 -21.701 1.00 0.00 H new ATOM 0 HB2 SER A 9 40.226 29.460 -21.523 1.00 0.00 H new ATOM 0 HB3 SER A 9 39.415 29.809 -23.037 1.00 0.00 H new ATOM 0 HG SER A 9 40.662 31.617 -22.272 1.00 0.00 H new ATOM 151 N TYR A 10 37.760 27.334 -20.757 1.00 0.00 N ATOM 152 CA TYR A 10 37.570 25.899 -21.088 1.00 0.00 C ATOM 153 C TYR A 10 36.148 25.425 -20.706 1.00 0.00 C ATOM 154 O TYR A 10 35.669 25.726 -19.606 1.00 0.00 O ATOM 155 CB TYR A 10 38.626 25.049 -20.314 1.00 0.00 C ATOM 156 CG TYR A 10 39.926 24.766 -21.087 1.00 0.00 C ATOM 157 CD1 TYR A 10 40.024 23.637 -21.897 1.00 0.00 C ATOM 158 CD2 TYR A 10 41.030 25.597 -20.952 1.00 0.00 C ATOM 159 CE1 TYR A 10 41.203 23.336 -22.543 1.00 0.00 C ATOM 160 CE2 TYR A 10 42.208 25.289 -21.602 1.00 0.00 C ATOM 161 CZ TYR A 10 42.298 24.163 -22.396 1.00 0.00 C ATOM 162 OH TYR A 10 43.474 23.861 -23.030 1.00 0.00 O ATOM 0 H TYR A 10 37.979 27.502 -19.775 1.00 0.00 H new ATOM 0 HA TYR A 10 37.698 25.771 -22.163 1.00 0.00 H new ATOM 0 HB2 TYR A 10 38.877 25.565 -19.387 1.00 0.00 H new ATOM 0 HB3 TYR A 10 38.172 24.098 -20.036 1.00 0.00 H new ATOM 0 HD1 TYR A 10 39.167 22.991 -22.020 1.00 0.00 H new ATOM 0 HD2 TYR A 10 40.967 26.484 -20.339 1.00 0.00 H new ATOM 0 HE1 TYR A 10 41.270 22.454 -23.163 1.00 0.00 H new ATOM 0 HE2 TYR A 10 43.067 25.934 -21.489 1.00 0.00 H new ATOM 0 HH TYR A 10 44.143 24.546 -22.822 1.00 0.00 H new ATOM 172 N THR A 11 35.546 24.611 -21.604 1.00 0.00 N ATOM 173 CA THR A 11 34.331 23.818 -21.320 1.00 0.00 C ATOM 174 C THR A 11 34.930 22.389 -21.205 1.00 0.00 C ATOM 175 O THR A 11 35.304 21.786 -22.221 1.00 0.00 O ATOM 176 CB THR A 11 33.298 24.015 -22.465 1.00 0.00 C ATOM 177 OG1 THR A 11 33.092 25.400 -22.730 1.00 0.00 O ATOM 178 CG2 THR A 11 31.908 23.416 -22.196 1.00 0.00 C ATOM 0 H THR A 11 35.895 24.486 -22.554 1.00 0.00 H new ATOM 0 HA THR A 11 33.764 24.086 -20.428 1.00 0.00 H new ATOM 0 HB THR A 11 33.744 23.486 -23.307 1.00 0.00 H new ATOM 0 HG1 THR A 11 32.440 25.501 -23.455 1.00 0.00 H new ATOM 0 HG21 THR A 11 31.259 23.605 -23.051 1.00 0.00 H new ATOM 0 HG22 THR A 11 31.999 22.341 -22.040 1.00 0.00 H new ATOM 0 HG23 THR A 11 31.479 23.877 -21.306 1.00 0.00 H new ATOM 186 N PHE A 12 35.050 21.909 -19.950 1.00 0.00 N ATOM 187 CA PHE A 12 35.697 20.597 -19.651 1.00 0.00 C ATOM 188 C PHE A 12 34.553 19.537 -19.643 1.00 0.00 C ATOM 189 O PHE A 12 33.805 19.435 -18.660 1.00 0.00 O ATOM 190 CB PHE A 12 36.464 20.626 -18.308 1.00 0.00 C ATOM 191 CG PHE A 12 37.802 21.387 -18.254 1.00 0.00 C ATOM 192 CD1 PHE A 12 38.991 20.751 -18.597 1.00 0.00 C ATOM 193 CD2 PHE A 12 37.860 22.658 -17.693 1.00 0.00 C ATOM 194 CE1 PHE A 12 40.205 21.362 -18.352 1.00 0.00 C ATOM 195 CE2 PHE A 12 39.077 23.252 -17.431 1.00 0.00 C ATOM 196 CZ PHE A 12 40.247 22.606 -17.758 1.00 0.00 C ATOM 0 H PHE A 12 34.711 22.402 -19.124 1.00 0.00 H new ATOM 0 HA PHE A 12 36.447 20.354 -20.403 1.00 0.00 H new ATOM 0 HB2 PHE A 12 35.804 21.058 -17.556 1.00 0.00 H new ATOM 0 HB3 PHE A 12 36.654 19.595 -18.010 1.00 0.00 H new ATOM 0 HD1 PHE A 12 38.964 19.774 -19.057 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.946 23.184 -17.461 1.00 0.00 H new ATOM 0 HE1 PHE A 12 41.124 20.865 -18.626 1.00 0.00 H new ATOM 0 HE2 PHE A 12 39.112 24.227 -16.968 1.00 0.00 H new ATOM 0 HZ PHE A 12 41.198 23.073 -17.550 1.00 0.00 H new ATOM 206 N ARG A 13 34.389 18.815 -20.773 1.00 0.00 N ATOM 207 CA ARG A 13 33.213 17.917 -21.011 1.00 0.00 C ATOM 208 C ARG A 13 33.760 16.456 -21.044 1.00 0.00 C ATOM 209 O ARG A 13 34.611 16.169 -21.896 1.00 0.00 O ATOM 210 CB ARG A 13 32.366 18.211 -22.294 1.00 0.00 C ATOM 211 CG ARG A 13 31.984 19.647 -22.739 1.00 0.00 C ATOM 212 CD ARG A 13 31.153 19.699 -24.037 1.00 0.00 C ATOM 213 NE ARG A 13 30.834 21.098 -24.413 1.00 0.00 N ATOM 214 CZ ARG A 13 30.359 21.520 -25.614 1.00 0.00 C ATOM 215 NH1 ARG A 13 30.094 20.746 -26.677 1.00 0.00 N ATOM 216 NH2 ARG A 13 30.138 22.814 -25.747 1.00 0.00 N ATOM 0 H ARG A 13 35.055 18.830 -21.545 1.00 0.00 H new ATOM 0 HA ARG A 13 32.507 18.094 -20.200 1.00 0.00 H new ATOM 0 HB2 ARG A 13 32.901 17.760 -23.129 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.431 17.662 -22.181 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.420 20.127 -21.939 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.896 20.228 -22.879 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.705 19.219 -24.845 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.229 19.136 -23.904 1.00 0.00 H new ATOM 0 HE ARG A 13 30.986 21.812 -23.701 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.248 19.739 -26.626 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.738 21.164 -27.537 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.324 23.446 -24.968 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.781 23.182 -26.629 1.00 0.00 H new ATOM 230 N GLY A 14 33.269 15.565 -20.152 1.00 0.00 N ATOM 231 CA GLY A 14 33.691 14.135 -20.116 1.00 0.00 C ATOM 232 C GLY A 14 32.848 13.174 -19.188 1.00 0.00 C ATOM 233 O GLY A 14 31.778 13.649 -18.797 1.00 0.00 O ATOM 0 H GLY A 14 32.577 15.807 -19.443 1.00 0.00 H new ATOM 0 HA2 GLY A 14 33.657 13.744 -21.133 1.00 0.00 H new ATOM 0 HA3 GLY A 14 34.731 14.094 -19.794 1.00 0.00 H new ATOM 237 N PRO A 15 33.198 11.886 -18.784 1.00 0.00 N ATOM 238 CA PRO A 15 32.327 11.052 -17.896 1.00 0.00 C ATOM 239 C PRO A 15 32.576 11.270 -16.361 1.00 0.00 C ATOM 240 O PRO A 15 33.644 11.758 -15.972 1.00 0.00 O ATOM 241 CB PRO A 15 32.638 9.634 -18.408 1.00 0.00 C ATOM 242 CG PRO A 15 34.110 9.651 -18.795 1.00 0.00 C ATOM 243 CD PRO A 15 34.323 11.068 -19.329 1.00 0.00 C ATOM 0 HA PRO A 15 31.268 11.305 -17.954 1.00 0.00 H new ATOM 0 HB2 PRO A 15 32.444 8.888 -17.637 1.00 0.00 H new ATOM 0 HB3 PRO A 15 32.011 9.380 -19.263 1.00 0.00 H new ATOM 0 HG2 PRO A 15 34.752 9.444 -17.939 1.00 0.00 H new ATOM 0 HG3 PRO A 15 34.335 8.899 -19.551 1.00 0.00 H new ATOM 0 HD2 PRO A 15 35.286 11.465 -19.008 1.00 0.00 H new ATOM 0 HD3 PRO A 15 34.321 11.079 -20.419 1.00 0.00 H new ATOM 251 N GLY A 16 31.585 10.884 -15.528 1.00 0.00 N ATOM 252 CA GLY A 16 31.670 10.952 -14.053 1.00 0.00 C ATOM 253 C GLY A 16 31.204 12.324 -13.548 1.00 0.00 C ATOM 254 O GLY A 16 31.849 13.319 -13.886 1.00 0.00 O ATOM 0 H GLY A 16 30.696 10.513 -15.864 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.055 10.168 -13.611 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.696 10.770 -13.734 1.00 0.00 H new ATOM 258 N CYS A 17 30.111 12.348 -12.763 1.00 0.00 N ATOM 259 CA CYS A 17 29.549 13.594 -12.174 1.00 0.00 C ATOM 260 C CYS A 17 30.042 13.811 -10.681 1.00 0.00 C ATOM 261 O CYS A 17 29.307 13.364 -9.787 1.00 0.00 O ATOM 262 CB CYS A 17 28.020 13.595 -12.385 1.00 0.00 C ATOM 263 SG CYS A 17 27.295 15.066 -11.660 1.00 0.00 S ATOM 0 H CYS A 17 29.587 11.509 -12.515 1.00 0.00 H new ATOM 0 HA CYS A 17 29.930 14.476 -12.689 1.00 0.00 H new ATOM 0 HB2 CYS A 17 27.793 13.556 -13.450 1.00 0.00 H new ATOM 0 HB3 CYS A 17 27.583 12.705 -11.933 1.00 0.00 H new ATOM 268 N PRO A 18 31.184 14.520 -10.329 1.00 0.00 N ATOM 269 CA PRO A 18 31.500 14.908 -8.925 1.00 0.00 C ATOM 270 C PRO A 18 30.754 16.208 -8.453 1.00 0.00 C ATOM 271 O PRO A 18 30.160 16.923 -9.271 1.00 0.00 O ATOM 272 CB PRO A 18 33.041 15.019 -8.997 1.00 0.00 C ATOM 273 CG PRO A 18 33.395 15.506 -10.402 1.00 0.00 C ATOM 274 CD PRO A 18 32.284 14.908 -11.255 1.00 0.00 C ATOM 0 HA PRO A 18 31.159 14.204 -8.166 1.00 0.00 H new ATOM 0 HB2 PRO A 18 33.412 15.714 -8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 18 33.506 14.054 -8.796 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.410 16.594 -10.461 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.379 15.156 -10.716 1.00 0.00 H new ATOM 0 HD2 PRO A 18 31.932 15.631 -11.991 1.00 0.00 H new ATOM 0 HD3 PRO A 18 32.646 14.041 -11.808 1.00 0.00 H new ATOM 282 N THR A 19 30.838 16.504 -7.133 1.00 0.00 N ATOM 283 CA THR A 19 30.423 17.806 -6.534 1.00 0.00 C ATOM 284 C THR A 19 31.562 18.845 -6.695 1.00 0.00 C ATOM 285 O THR A 19 32.742 18.488 -6.571 1.00 0.00 O ATOM 286 CB THR A 19 30.087 17.659 -5.020 1.00 0.00 C ATOM 287 OG1 THR A 19 30.948 16.745 -4.347 1.00 0.00 O ATOM 288 CG2 THR A 19 28.636 17.312 -4.728 1.00 0.00 C ATOM 0 H THR A 19 31.198 15.843 -6.444 1.00 0.00 H new ATOM 0 HA THR A 19 29.527 18.139 -7.058 1.00 0.00 H new ATOM 0 HB THR A 19 30.260 18.659 -4.623 1.00 0.00 H new ATOM 0 HG1 THR A 19 30.695 16.692 -3.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 28.491 17.229 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 19 27.988 18.095 -5.122 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.387 16.363 -5.202 1.00 0.00 H new ATOM 296 N VAL A 20 31.190 20.133 -6.934 1.00 0.00 N ATOM 297 CA VAL A 20 32.184 21.225 -7.197 1.00 0.00 C ATOM 298 C VAL A 20 31.771 22.578 -6.497 1.00 0.00 C ATOM 299 O VAL A 20 30.613 22.774 -6.109 1.00 0.00 O ATOM 300 CB VAL A 20 32.629 21.354 -8.728 1.00 0.00 C ATOM 301 CG1 VAL A 20 33.467 20.161 -9.260 1.00 0.00 C ATOM 302 CG2 VAL A 20 31.521 21.743 -9.743 1.00 0.00 C ATOM 0 H VAL A 20 30.219 20.444 -6.951 1.00 0.00 H new ATOM 0 HA VAL A 20 33.112 20.924 -6.711 1.00 0.00 H new ATOM 0 HB VAL A 20 33.285 22.223 -8.671 1.00 0.00 H new ATOM 0 HG11 VAL A 20 33.724 20.334 -10.305 1.00 0.00 H new ATOM 0 HG12 VAL A 20 34.380 20.067 -8.673 1.00 0.00 H new ATOM 0 HG13 VAL A 20 32.886 19.242 -9.176 1.00 0.00 H new ATOM 0 HG21 VAL A 20 31.948 21.798 -10.744 1.00 0.00 H new ATOM 0 HG22 VAL A 20 30.732 20.991 -9.726 1.00 0.00 H new ATOM 0 HG23 VAL A 20 31.104 22.713 -9.473 1.00 0.00 H new ATOM 312 N LYS A 21 32.763 23.486 -6.347 1.00 0.00 N ATOM 313 CA LYS A 21 32.722 24.721 -5.532 1.00 0.00 C ATOM 314 C LYS A 21 31.659 25.846 -5.899 1.00 0.00 C ATOM 315 O LYS A 21 31.010 25.631 -6.931 1.00 0.00 O ATOM 316 CB LYS A 21 34.173 25.263 -5.701 1.00 0.00 C ATOM 317 CG LYS A 21 35.310 24.480 -4.979 1.00 0.00 C ATOM 318 CD LYS A 21 36.679 25.084 -5.254 1.00 0.00 C ATOM 319 CE LYS A 21 37.844 24.368 -4.564 1.00 0.00 C ATOM 320 NZ LYS A 21 39.105 25.039 -4.907 1.00 0.00 N ATOM 0 H LYS A 21 33.661 23.370 -6.817 1.00 0.00 H new ATOM 0 HA LYS A 21 32.393 24.471 -4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 21 34.403 25.288 -6.766 1.00 0.00 H new ATOM 0 HB3 LYS A 21 34.193 26.293 -5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 21 35.124 24.478 -3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 21 35.300 23.440 -5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 21 36.854 25.080 -6.330 1.00 0.00 H new ATOM 0 HD3 LYS A 21 36.672 26.127 -4.936 1.00 0.00 H new ATOM 0 HE2 LYS A 21 37.699 24.373 -3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 21 37.879 23.324 -4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 39.896 24.553 -4.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 39.244 25.012 -5.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.070 26.028 -4.588 1.00 0.00 H new ATOM 334 N PRO A 22 31.438 27.029 -5.176 1.00 0.00 N ATOM 335 CA PRO A 22 30.532 28.112 -5.648 1.00 0.00 C ATOM 336 C PRO A 22 31.254 29.015 -6.698 1.00 0.00 C ATOM 337 O PRO A 22 32.328 29.540 -6.380 1.00 0.00 O ATOM 338 CB PRO A 22 30.161 28.829 -4.340 1.00 0.00 C ATOM 339 CG PRO A 22 31.235 28.516 -3.292 1.00 0.00 C ATOM 340 CD PRO A 22 32.110 27.424 -3.897 1.00 0.00 C ATOM 0 HA PRO A 22 29.643 27.772 -6.179 1.00 0.00 H new ATOM 0 HB2 PRO A 22 30.094 29.905 -4.504 1.00 0.00 H new ATOM 0 HB3 PRO A 22 29.183 28.498 -3.991 1.00 0.00 H new ATOM 0 HG2 PRO A 22 31.824 29.404 -3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 22 30.783 28.181 -2.359 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.120 27.789 -4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.197 26.573 -3.221 1.00 0.00 H new HETATM 348 N DAL A 23 30.684 29.143 -7.914 1.00 0.00 N HETATM 349 CA DAL A 23 31.385 29.754 -9.085 1.00 0.00 C HETATM 350 CB DAL A 23 30.733 31.122 -9.359 1.00 0.00 C HETATM 351 C DAL A 23 31.407 28.763 -10.294 1.00 0.00 C HETATM 352 O DAL A 23 30.802 29.003 -11.349 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.675 30.983 -9.581 1.00 0.00 H new HETATM 0 HB2 DAL A 23 30.839 31.758 -8.480 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.223 31.595 -10.210 1.00 0.00 H new HETATM 0 HA DAL A 23 32.440 29.939 -8.883 1.00 0.00 H new ATOM 358 N VAL A 24 32.101 27.604 -10.103 1.00 0.00 N ATOM 359 CA VAL A 24 32.157 26.461 -11.071 1.00 0.00 C ATOM 360 C VAL A 24 30.797 25.705 -10.858 1.00 0.00 C ATOM 361 O VAL A 24 30.568 25.178 -9.762 1.00 0.00 O ATOM 362 CB VAL A 24 33.423 25.532 -10.856 1.00 0.00 C ATOM 363 CG1 VAL A 24 33.501 24.314 -11.829 1.00 0.00 C ATOM 364 CG2 VAL A 24 34.820 26.227 -10.891 1.00 0.00 C ATOM 0 H VAL A 24 32.647 27.432 -9.259 1.00 0.00 H new ATOM 0 HA VAL A 24 32.274 26.803 -12.099 1.00 0.00 H new ATOM 0 HB VAL A 24 33.232 25.204 -9.834 1.00 0.00 H new ATOM 0 HG11 VAL A 24 34.397 23.732 -11.613 1.00 0.00 H new ATOM 0 HG12 VAL A 24 32.620 23.686 -11.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 33.541 24.672 -12.858 1.00 0.00 H new ATOM 0 HG21 VAL A 24 35.601 25.483 -10.731 1.00 0.00 H new ATOM 0 HG22 VAL A 24 34.965 26.703 -11.861 1.00 0.00 H new ATOM 0 HG23 VAL A 24 34.871 26.981 -10.105 1.00 0.00 H new ATOM 374 N THR A 25 29.946 25.684 -11.901 1.00 0.00 N ATOM 375 CA THR A 25 28.618 25.058 -11.878 1.00 0.00 C ATOM 376 C THR A 25 28.653 24.081 -13.086 1.00 0.00 C ATOM 377 O THR A 25 28.535 24.447 -14.262 1.00 0.00 O ATOM 378 CB THR A 25 27.464 26.077 -12.016 1.00 0.00 C ATOM 379 OG1 THR A 25 27.676 26.923 -13.140 1.00 0.00 O ATOM 380 CG2 THR A 25 27.121 26.949 -10.792 1.00 0.00 C ATOM 0 H THR A 25 30.170 26.111 -12.800 1.00 0.00 H new ATOM 0 HA THR A 25 28.423 24.565 -10.926 1.00 0.00 H new ATOM 0 HB THR A 25 26.595 25.430 -12.136 1.00 0.00 H new ATOM 0 HG1 THR A 25 28.031 26.394 -13.885 1.00 0.00 H new ATOM 0 HG21 THR A 25 26.293 27.613 -11.039 1.00 0.00 H new ATOM 0 HG22 THR A 25 26.836 26.309 -9.957 1.00 0.00 H new ATOM 0 HG23 THR A 25 27.992 27.542 -10.513 1.00 0.00 H new ATOM 388 N ILE A 26 28.755 22.812 -12.697 1.00 0.00 N ATOM 389 CA ILE A 26 28.762 21.597 -13.557 1.00 0.00 C ATOM 390 C ILE A 26 27.390 21.350 -14.285 1.00 0.00 C ATOM 391 O ILE A 26 26.356 21.858 -13.832 1.00 0.00 O ATOM 392 CB ILE A 26 29.285 20.436 -12.583 1.00 0.00 C ATOM 393 CG1 ILE A 26 30.015 19.241 -13.310 1.00 0.00 C ATOM 394 CG2 ILE A 26 28.266 19.851 -11.523 1.00 0.00 C ATOM 395 CD1 ILE A 26 31.294 18.772 -12.565 1.00 0.00 C ATOM 0 H ILE A 26 28.841 22.573 -11.709 1.00 0.00 H new ATOM 0 HA ILE A 26 29.421 21.675 -14.422 1.00 0.00 H new ATOM 0 HB ILE A 26 30.012 21.013 -12.012 1.00 0.00 H new ATOM 0 HG12 ILE A 26 29.325 18.402 -13.401 1.00 0.00 H new ATOM 0 HG13 ILE A 26 30.281 19.546 -14.322 1.00 0.00 H new ATOM 0 HG21 ILE A 26 28.757 19.075 -10.935 1.00 0.00 H new ATOM 0 HG22 ILE A 26 27.931 20.650 -10.861 1.00 0.00 H new ATOM 0 HG23 ILE A 26 27.407 19.424 -12.041 1.00 0.00 H new ATOM 0 HD11 ILE A 26 31.752 17.948 -13.112 1.00 0.00 H new ATOM 0 HD12 ILE A 26 32.000 19.600 -12.497 1.00 0.00 H new ATOM 0 HD13 ILE A 26 31.029 18.438 -11.562 1.00 0.00 H new ATOM 407 N ARG A 27 27.405 20.548 -15.371 1.00 0.00 N ATOM 408 CA ARG A 27 26.176 20.034 -16.031 1.00 0.00 C ATOM 409 C ARG A 27 26.485 18.557 -16.326 1.00 0.00 C ATOM 410 O ARG A 27 27.194 18.170 -17.257 1.00 0.00 O ATOM 411 CB ARG A 27 25.804 20.832 -17.280 1.00 0.00 C ATOM 412 CG ARG A 27 24.537 20.471 -18.069 1.00 0.00 C ATOM 413 CD ARG A 27 24.215 21.334 -19.304 1.00 0.00 C ATOM 414 NE ARG A 27 23.560 22.629 -18.966 1.00 0.00 N ATOM 415 CZ ARG A 27 23.297 23.647 -19.826 1.00 0.00 C ATOM 416 NH1 ARG A 27 23.579 23.667 -21.137 1.00 0.00 N ATOM 417 NH2 ARG A 27 22.707 24.716 -19.325 1.00 0.00 N ATOM 0 H ARG A 27 28.267 20.236 -15.818 1.00 0.00 H new ATOM 0 HA ARG A 27 25.296 20.138 -15.397 1.00 0.00 H new ATOM 0 HB2 ARG A 27 25.715 21.877 -16.983 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.646 20.767 -17.970 1.00 0.00 H new ATOM 0 HG2 ARG A 27 24.623 19.434 -18.393 1.00 0.00 H new ATOM 0 HG3 ARG A 27 23.687 20.523 -17.388 1.00 0.00 H new ATOM 0 HD2 ARG A 27 25.137 21.533 -19.849 1.00 0.00 H new ATOM 0 HD3 ARG A 27 23.565 20.770 -19.973 1.00 0.00 H new ATOM 0 HE ARG A 27 23.282 22.764 -17.994 1.00 0.00 H new ATOM 0 HH11 ARG A 27 24.033 22.865 -21.573 1.00 0.00 H new ATOM 0 HH12 ARG A 27 23.339 24.484 -21.698 1.00 0.00 H new ATOM 0 HH21 ARG A 27 22.470 24.750 -18.333 1.00 0.00 H new ATOM 0 HH22 ARG A 27 22.488 25.508 -19.929 1.00 0.00 H new ATOM 431 N CYS A 28 25.791 17.788 -15.518 1.00 0.00 N ATOM 432 CA CYS A 28 25.791 16.319 -15.543 1.00 0.00 C ATOM 433 C CYS A 28 24.573 15.922 -16.412 1.00 0.00 C ATOM 434 O CYS A 28 23.421 16.156 -16.024 1.00 0.00 O ATOM 435 CB CYS A 28 25.707 15.849 -14.091 1.00 0.00 C ATOM 436 SG CYS A 28 27.150 16.360 -13.146 1.00 0.00 S ATOM 0 H CYS A 28 25.184 18.170 -14.793 1.00 0.00 H new ATOM 0 HA CYS A 28 26.681 15.858 -15.972 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.807 16.253 -13.629 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.619 14.763 -14.064 1.00 0.00 H new ATOM 441 N GLU A 29 24.871 15.395 -17.619 1.00 0.00 N ATOM 442 CA GLU A 29 23.878 15.196 -18.717 1.00 0.00 C ATOM 443 C GLU A 29 22.976 13.980 -18.433 1.00 0.00 C ATOM 444 O GLU A 29 21.736 14.135 -18.471 1.00 0.00 O ATOM 445 CB GLU A 29 24.579 15.016 -20.100 1.00 0.00 C ATOM 446 CG GLU A 29 25.174 16.284 -20.754 1.00 0.00 C ATOM 447 CD GLU A 29 25.870 15.975 -22.072 1.00 0.00 C ATOM 448 OE1 GLU A 29 25.172 15.795 -23.094 1.00 0.00 O ATOM 449 OE2 GLU A 29 27.118 15.912 -22.094 1.00 0.00 O ATOM 450 OXT GLU A 29 23.503 12.877 -18.172 1.00 0.00 O ATOM 0 H GLU A 29 25.812 15.091 -17.869 1.00 0.00 H new ATOM 0 HA GLU A 29 23.263 16.095 -18.756 1.00 0.00 H new ATOM 0 HB2 GLU A 29 25.381 14.288 -19.981 1.00 0.00 H new ATOM 0 HB3 GLU A 29 23.856 14.584 -20.793 1.00 0.00 H new ATOM 0 HG2 GLU A 29 24.379 17.010 -20.926 1.00 0.00 H new ATOM 0 HG3 GLU A 29 25.885 16.746 -20.069 1.00 0.00 H new TER 457 GLU A 29