USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 Single : A 5 SER OG : rot 53:sc= 1.39 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.122 (180deg=-0.592) USER MOD Single : A 24 ASN : amide:sc= -2.13 K(o=-2.1,f=-6.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.63 K(o=-1.6,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 5 -1.853 -6.614 -1.570 1.00 43.21 N ATOM 67 CA SER A 5 -0.741 -6.487 -2.505 1.00 53.45 C ATOM 68 C SER A 5 0.586 -6.382 -1.760 1.00 42.31 C ATOM 69 O SER A 5 0.617 -6.165 -0.548 1.00 33.12 O ATOM 70 CB SER A 5 -0.936 -5.260 -3.397 1.00 71.34 C ATOM 71 OG SER A 5 -2.312 -4.962 -3.561 1.00 44.25 O ATOM 0 HA SER A 5 -0.718 -7.381 -3.128 1.00 53.45 H new ATOM 0 HB2 SER A 5 -0.425 -4.403 -2.959 1.00 71.34 H new ATOM 0 HB3 SER A 5 -0.481 -5.439 -4.371 1.00 71.34 H new ATOM 0 HG SER A 5 -2.737 -4.885 -2.681 1.00 44.25 H new ATOM 77 N LYS A 6 1.683 -6.537 -2.493 1.00 73.44 N ATOM 78 CA LYS A 6 3.015 -6.458 -1.905 1.00 25.44 C ATOM 79 C LYS A 6 3.603 -5.061 -2.073 1.00 53.35 C ATOM 80 O LYS A 6 3.000 -4.197 -2.709 1.00 74.44 O ATOM 81 CB LYS A 6 3.941 -7.493 -2.549 1.00 32.14 C ATOM 82 CG LYS A 6 4.760 -6.942 -3.703 1.00 34.23 C ATOM 83 CD LYS A 6 5.425 -8.055 -4.496 1.00 51.43 C ATOM 84 CE LYS A 6 5.531 -7.702 -5.971 1.00 55.04 C ATOM 85 NZ LYS A 6 6.294 -8.729 -6.734 1.00 51.23 N ATOM 0 H LYS A 6 1.676 -6.718 -3.497 1.00 73.44 H new ATOM 0 HA LYS A 6 2.927 -6.670 -0.839 1.00 25.44 H new ATOM 0 HB2 LYS A 6 4.617 -7.886 -1.790 1.00 32.14 H new ATOM 0 HB3 LYS A 6 3.343 -8.331 -2.907 1.00 32.14 H new ATOM 0 HG2 LYS A 6 4.116 -6.359 -4.362 1.00 34.23 H new ATOM 0 HG3 LYS A 6 5.521 -6.263 -3.319 1.00 34.23 H new ATOM 0 HD2 LYS A 6 6.420 -8.245 -4.094 1.00 51.43 H new ATOM 0 HD3 LYS A 6 4.854 -8.976 -4.381 1.00 51.43 H new ATOM 0 HE2 LYS A 6 4.531 -7.604 -6.394 1.00 55.04 H new ATOM 0 HE3 LYS A 6 6.019 -6.733 -6.078 1.00 55.04 H new ATOM 0 HZ1 LYS A 6 6.344 -8.452 -7.735 1.00 51.23 H new ATOM 0 HZ2 LYS A 6 7.256 -8.805 -6.347 1.00 51.23 H new ATOM 0 HZ3 LYS A 6 5.815 -9.649 -6.653 1.00 51.23 H new ATOM 99 N GLU A 7 4.783 -4.847 -1.500 1.00 64.13 N ATOM 100 CA GLU A 7 5.452 -3.555 -1.588 1.00 51.44 C ATOM 101 C GLU A 7 5.504 -3.066 -3.033 1.00 54.03 C ATOM 102 O GLU A 7 5.681 -3.857 -3.960 1.00 53.33 O ATOM 103 CB GLU A 7 6.868 -3.647 -1.018 1.00 20.34 C ATOM 104 CG GLU A 7 7.763 -4.622 -1.765 1.00 74.13 C ATOM 105 CD GLU A 7 8.080 -5.864 -0.955 1.00 15.55 C ATOM 106 OE1 GLU A 7 7.127 -6.549 -0.525 1.00 35.52 O ATOM 107 OE2 GLU A 7 9.277 -6.149 -0.749 1.00 22.14 O ATOM 0 H GLU A 7 5.295 -5.552 -0.970 1.00 64.13 H new ATOM 0 HA GLU A 7 4.878 -2.838 -1.000 1.00 51.44 H new ATOM 0 HB2 GLU A 7 7.325 -2.657 -1.040 1.00 20.34 H new ATOM 0 HB3 GLU A 7 6.811 -3.948 0.028 1.00 20.34 H new ATOM 0 HG2 GLU A 7 7.277 -4.915 -2.696 1.00 74.13 H new ATOM 0 HG3 GLU A 7 8.693 -4.122 -2.034 1.00 74.13 H new ATOM 114 N TYR A 8 5.350 -1.760 -3.216 1.00 52.33 N ATOM 115 CA TYR A 8 5.376 -1.165 -4.547 1.00 21.32 C ATOM 116 C TYR A 8 4.390 -1.866 -5.476 1.00 32.14 C ATOM 117 O TYR A 8 4.773 -2.401 -6.516 1.00 53.51 O ATOM 118 CB TYR A 8 6.787 -1.240 -5.134 1.00 4.34 C ATOM 119 CG TYR A 8 7.866 -0.795 -4.172 1.00 23.40 C ATOM 120 CD1 TYR A 8 7.729 0.374 -3.435 1.00 13.44 C ATOM 121 CD2 TYR A 8 9.024 -1.545 -4.003 1.00 43.03 C ATOM 122 CE1 TYR A 8 8.712 0.784 -2.556 1.00 22.22 C ATOM 123 CE2 TYR A 8 10.013 -1.142 -3.126 1.00 2.44 C ATOM 124 CZ TYR A 8 9.852 0.022 -2.405 1.00 42.12 C ATOM 125 OH TYR A 8 10.835 0.427 -1.531 1.00 3.51 O ATOM 0 H TYR A 8 5.206 -1.092 -2.459 1.00 52.33 H new ATOM 0 HA TYR A 8 5.082 -0.119 -4.456 1.00 21.32 H new ATOM 0 HB2 TYR A 8 6.989 -2.265 -5.444 1.00 4.34 H new ATOM 0 HB3 TYR A 8 6.832 -0.621 -6.030 1.00 4.34 H new ATOM 0 HD1 TYR A 8 6.838 0.973 -3.551 1.00 13.44 H new ATOM 0 HD2 TYR A 8 9.153 -2.457 -4.566 1.00 43.03 H new ATOM 0 HE1 TYR A 8 8.589 1.696 -1.990 1.00 22.22 H new ATOM 0 HE2 TYR A 8 10.907 -1.736 -3.006 1.00 2.44 H new ATOM 0 HH TYR A 8 11.570 -0.221 -1.542 1.00 3.51 H new ATOM 135 N GLU A 9 3.117 -1.857 -5.092 1.00 23.34 N ATOM 136 CA GLU A 9 2.074 -2.492 -5.891 1.00 42.41 C ATOM 137 C GLU A 9 0.821 -1.622 -5.940 1.00 41.04 C ATOM 138 O GLU A 9 0.572 -0.823 -5.038 1.00 1.34 O ATOM 139 CB GLU A 9 1.730 -3.868 -5.318 1.00 71.41 C ATOM 140 CG GLU A 9 1.067 -4.796 -6.322 1.00 21.44 C ATOM 141 CD GLU A 9 1.952 -5.091 -7.517 1.00 4.00 C ATOM 142 OE1 GLU A 9 2.940 -5.838 -7.355 1.00 51.33 O ATOM 143 OE2 GLU A 9 1.656 -4.575 -8.616 1.00 40.43 O ATOM 0 H GLU A 9 2.783 -1.418 -4.234 1.00 23.34 H new ATOM 0 HA GLU A 9 2.452 -2.613 -6.906 1.00 42.41 H new ATOM 0 HB2 GLU A 9 2.642 -4.337 -4.949 1.00 71.41 H new ATOM 0 HB3 GLU A 9 1.068 -3.741 -4.461 1.00 71.41 H new ATOM 0 HG2 GLU A 9 0.806 -5.732 -5.828 1.00 21.44 H new ATOM 0 HG3 GLU A 9 0.136 -4.347 -6.667 1.00 21.44 H new ATOM 150 N SER A 10 0.039 -1.782 -7.002 1.00 12.03 N ATOM 151 CA SER A 10 -1.186 -1.009 -7.172 1.00 74.41 C ATOM 152 C SER A 10 -2.063 -1.099 -5.928 1.00 33.44 C ATOM 153 O SER A 10 -2.155 -2.151 -5.294 1.00 72.13 O ATOM 154 CB SER A 10 -1.961 -1.505 -8.395 1.00 44.41 C ATOM 155 OG SER A 10 -1.153 -1.472 -9.559 1.00 13.10 O ATOM 0 H SER A 10 0.231 -2.440 -7.758 1.00 12.03 H new ATOM 0 HA SER A 10 -0.910 0.034 -7.324 1.00 74.41 H new ATOM 0 HB2 SER A 10 -2.310 -2.523 -8.220 1.00 44.41 H new ATOM 0 HB3 SER A 10 -2.845 -0.886 -8.545 1.00 44.41 H new ATOM 0 HG SER A 10 -1.671 -1.795 -10.326 1.00 13.10 H new ATOM 161 N CYS A 11 -2.708 0.011 -5.584 1.00 31.45 N ATOM 162 CA CYS A 11 -3.579 0.059 -4.416 1.00 40.22 C ATOM 163 C CYS A 11 -4.979 0.527 -4.801 1.00 34.21 C ATOM 164 O CYS A 11 -5.873 0.604 -3.958 1.00 31.20 O ATOM 165 CB CYS A 11 -2.991 0.991 -3.355 1.00 54.11 C ATOM 166 SG CYS A 11 -3.847 0.921 -1.748 1.00 63.53 S ATOM 0 H CYS A 11 -2.644 0.890 -6.098 1.00 31.45 H new ATOM 0 HA CYS A 11 -3.652 -0.948 -4.005 1.00 40.22 H new ATOM 0 HB2 CYS A 11 -1.941 0.739 -3.207 1.00 54.11 H new ATOM 0 HB3 CYS A 11 -3.023 2.015 -3.728 1.00 54.11 H new ATOM 171 N VAL A 12 -5.163 0.838 -6.081 1.00 12.30 N ATOM 172 CA VAL A 12 -6.454 1.297 -6.578 1.00 0.34 C ATOM 173 C VAL A 12 -7.592 0.452 -6.015 1.00 40.15 C ATOM 174 O VAL A 12 -7.757 -0.710 -6.385 1.00 34.13 O ATOM 175 CB VAL A 12 -6.510 1.254 -8.117 1.00 1.23 C ATOM 176 CG1 VAL A 12 -7.834 1.810 -8.619 1.00 41.42 C ATOM 177 CG2 VAL A 12 -5.339 2.020 -8.713 1.00 31.43 C ATOM 0 H VAL A 12 -4.434 0.780 -6.792 1.00 12.30 H new ATOM 0 HA VAL A 12 -6.573 2.328 -6.246 1.00 0.34 H new ATOM 0 HB VAL A 12 -6.436 0.215 -8.438 1.00 1.23 H new ATOM 0 HG11 VAL A 12 -7.855 1.772 -9.708 1.00 41.42 H new ATOM 0 HG12 VAL A 12 -8.654 1.214 -8.219 1.00 41.42 H new ATOM 0 HG13 VAL A 12 -7.943 2.844 -8.290 1.00 41.42 H new ATOM 0 HG21 VAL A 12 -5.394 1.980 -9.801 1.00 31.43 H new ATOM 0 HG22 VAL A 12 -5.380 3.059 -8.386 1.00 31.43 H new ATOM 0 HG23 VAL A 12 -4.403 1.571 -8.380 1.00 31.43 H new ATOM 187 N ARG A 13 -8.374 1.044 -5.119 1.00 44.33 N ATOM 188 CA ARG A 13 -9.496 0.346 -4.504 1.00 61.23 C ATOM 189 C ARG A 13 -10.287 -0.437 -5.548 1.00 11.33 C ATOM 190 O ARG A 13 -10.263 -0.130 -6.740 1.00 41.21 O ATOM 191 CB ARG A 13 -10.415 1.341 -3.793 1.00 15.41 C ATOM 192 CG ARG A 13 -9.962 1.690 -2.385 1.00 55.35 C ATOM 193 CD ARG A 13 -11.095 2.291 -1.568 1.00 52.03 C ATOM 194 NE ARG A 13 -11.387 3.666 -1.966 1.00 14.25 N ATOM 195 CZ ARG A 13 -12.447 4.346 -1.540 1.00 3.05 C ATOM 196 NH1 ARG A 13 -13.310 3.780 -0.708 1.00 3.44 N ATOM 197 NH2 ARG A 13 -12.644 5.592 -1.947 1.00 41.43 N ATOM 0 H ARG A 13 -8.251 2.006 -4.803 1.00 44.33 H new ATOM 0 HA ARG A 13 -9.098 -0.357 -3.772 1.00 61.23 H new ATOM 0 HB2 ARG A 13 -10.473 2.255 -4.384 1.00 15.41 H new ATOM 0 HB3 ARG A 13 -11.422 0.925 -3.749 1.00 15.41 H new ATOM 0 HG2 ARG A 13 -9.590 0.794 -1.889 1.00 55.35 H new ATOM 0 HG3 ARG A 13 -9.133 2.396 -2.433 1.00 55.35 H new ATOM 0 HD2 ARG A 13 -11.991 1.681 -1.687 1.00 52.03 H new ATOM 0 HD3 ARG A 13 -10.831 2.268 -0.511 1.00 52.03 H new ATOM 0 HE ARG A 13 -10.742 4.130 -2.606 1.00 14.25 H new ATOM 0 HH11 ARG A 13 -13.161 2.821 -0.394 1.00 3.44 H new ATOM 0 HH12 ARG A 13 -14.123 4.303 -0.382 1.00 3.44 H new ATOM 0 HH21 ARG A 13 -11.982 6.030 -2.588 1.00 41.43 H new ATOM 0 HH22 ARG A 13 -13.458 6.113 -1.620 1.00 41.43 H new ATOM 211 N PRO A 14 -11.005 -1.474 -5.091 1.00 1.03 N ATOM 212 CA PRO A 14 -11.040 -1.849 -3.674 1.00 11.41 C ATOM 213 C PRO A 14 -9.715 -2.429 -3.194 1.00 44.03 C ATOM 214 O PRO A 14 -9.534 -2.687 -2.004 1.00 24.20 O ATOM 215 CB PRO A 14 -12.141 -2.911 -3.616 1.00 2.15 C ATOM 216 CG PRO A 14 -12.184 -3.487 -4.989 1.00 32.55 C ATOM 217 CD PRO A 14 -11.836 -2.361 -5.922 1.00 44.13 C ATOM 0 HA PRO A 14 -11.223 -0.989 -3.030 1.00 11.41 H new ATOM 0 HB2 PRO A 14 -11.915 -3.676 -2.873 1.00 2.15 H new ATOM 0 HB3 PRO A 14 -13.100 -2.472 -3.340 1.00 2.15 H new ATOM 0 HG2 PRO A 14 -11.476 -4.310 -5.089 1.00 32.55 H new ATOM 0 HG3 PRO A 14 -13.172 -3.888 -5.213 1.00 32.55 H new ATOM 0 HD2 PRO A 14 -11.292 -2.718 -6.797 1.00 44.13 H new ATOM 0 HD3 PRO A 14 -12.728 -1.851 -6.287 1.00 44.13 H new ATOM 225 N ARG A 15 -8.791 -2.633 -4.128 1.00 43.33 N ATOM 226 CA ARG A 15 -7.481 -3.183 -3.799 1.00 31.33 C ATOM 227 C ARG A 15 -6.909 -2.517 -2.552 1.00 2.54 C ATOM 228 O ARG A 15 -7.292 -1.403 -2.198 1.00 42.25 O ATOM 229 CB ARG A 15 -6.519 -3.002 -4.974 1.00 63.55 C ATOM 230 CG ARG A 15 -7.048 -3.557 -6.287 1.00 2.40 C ATOM 231 CD ARG A 15 -6.028 -3.411 -7.405 1.00 42.24 C ATOM 232 NE ARG A 15 -6.127 -4.492 -8.381 1.00 74.22 N ATOM 233 CZ ARG A 15 -5.630 -4.419 -9.610 1.00 62.53 C ATOM 234 NH1 ARG A 15 -5.000 -3.323 -10.011 1.00 20.22 N ATOM 235 NH2 ARG A 15 -5.760 -5.446 -10.442 1.00 73.22 N ATOM 0 H ARG A 15 -8.925 -2.426 -5.118 1.00 43.33 H new ATOM 0 HA ARG A 15 -7.602 -4.247 -3.598 1.00 31.33 H new ATOM 0 HB2 ARG A 15 -6.306 -1.940 -5.098 1.00 63.55 H new ATOM 0 HB3 ARG A 15 -5.574 -3.491 -4.737 1.00 63.55 H new ATOM 0 HG2 ARG A 15 -7.304 -4.609 -6.162 1.00 2.40 H new ATOM 0 HG3 ARG A 15 -7.966 -3.036 -6.560 1.00 2.40 H new ATOM 0 HD2 ARG A 15 -6.175 -2.455 -7.907 1.00 42.24 H new ATOM 0 HD3 ARG A 15 -5.024 -3.397 -6.980 1.00 42.24 H new ATOM 0 HE ARG A 15 -6.604 -5.350 -8.104 1.00 74.22 H new ATOM 0 HH11 ARG A 15 -4.896 -2.533 -9.375 1.00 20.22 H new ATOM 0 HH12 ARG A 15 -4.619 -3.270 -10.956 1.00 20.22 H new ATOM 0 HH21 ARG A 15 -6.242 -6.292 -10.137 1.00 73.22 H new ATOM 0 HH22 ARG A 15 -5.378 -5.389 -11.386 1.00 73.22 H new ATOM 249 N LYS A 16 -5.989 -3.209 -1.886 1.00 32.40 N ATOM 250 CA LYS A 16 -5.363 -2.687 -0.679 1.00 42.23 C ATOM 251 C LYS A 16 -3.917 -3.161 -0.566 1.00 13.43 C ATOM 252 O LYS A 16 -3.505 -4.096 -1.254 1.00 44.22 O ATOM 253 CB LYS A 16 -6.151 -3.121 0.559 1.00 32.11 C ATOM 254 CG LYS A 16 -7.251 -2.150 0.952 1.00 31.45 C ATOM 255 CD LYS A 16 -6.724 -1.040 1.844 1.00 63.32 C ATOM 256 CE LYS A 16 -7.566 0.220 1.724 1.00 35.32 C ATOM 257 NZ LYS A 16 -7.560 1.014 2.983 1.00 42.23 N ATOM 0 H LYS A 16 -5.661 -4.134 -2.164 1.00 32.40 H new ATOM 0 HA LYS A 16 -5.366 -1.599 -0.741 1.00 42.23 H new ATOM 0 HB2 LYS A 16 -6.592 -4.100 0.374 1.00 32.11 H new ATOM 0 HB3 LYS A 16 -5.462 -3.235 1.396 1.00 32.11 H new ATOM 0 HG2 LYS A 16 -7.693 -1.717 0.054 1.00 31.45 H new ATOM 0 HG3 LYS A 16 -8.044 -2.688 1.470 1.00 31.45 H new ATOM 0 HD2 LYS A 16 -6.718 -1.377 2.881 1.00 63.32 H new ATOM 0 HD3 LYS A 16 -5.692 -0.816 1.576 1.00 63.32 H new ATOM 0 HE2 LYS A 16 -7.187 0.833 0.906 1.00 35.32 H new ATOM 0 HE3 LYS A 16 -8.591 -0.051 1.471 1.00 35.32 H new ATOM 0 HZ1 LYS A 16 -8.145 1.865 2.860 1.00 42.23 H new ATOM 0 HZ2 LYS A 16 -7.945 0.438 3.759 1.00 42.23 H new ATOM 0 HZ3 LYS A 16 -6.585 1.295 3.212 1.00 42.23 H new ATOM 271 N CYS A 17 -3.153 -2.512 0.306 1.00 23.42 N ATOM 272 CA CYS A 17 -1.754 -2.869 0.510 1.00 32.32 C ATOM 273 C CYS A 17 -1.517 -3.350 1.939 1.00 21.32 C ATOM 274 O CYS A 17 -1.642 -2.582 2.892 1.00 5.55 O ATOM 275 CB CYS A 17 -0.851 -1.671 0.208 1.00 34.31 C ATOM 276 SG CYS A 17 -0.802 -1.202 -1.552 1.00 73.11 S ATOM 0 H CYS A 17 -3.479 -1.736 0.883 1.00 23.42 H new ATOM 0 HA CYS A 17 -1.510 -3.682 -0.174 1.00 32.32 H new ATOM 0 HB2 CYS A 17 -1.192 -0.816 0.791 1.00 34.31 H new ATOM 0 HB3 CYS A 17 0.162 -1.900 0.540 1.00 34.31 H new ATOM 281 N LYS A 18 -1.174 -4.626 2.077 1.00 2.35 N ATOM 282 CA LYS A 18 -0.919 -5.212 3.389 1.00 40.05 C ATOM 283 C LYS A 18 0.076 -4.365 4.178 1.00 13.24 C ATOM 284 O LYS A 18 1.058 -3.855 3.639 1.00 33.20 O ATOM 285 CB LYS A 18 -0.384 -6.638 3.238 1.00 74.11 C ATOM 286 CG LYS A 18 0.082 -7.254 4.545 1.00 42.25 C ATOM 287 CD LYS A 18 0.909 -8.507 4.308 1.00 55.04 C ATOM 288 CE LYS A 18 0.045 -9.662 3.827 1.00 73.52 C ATOM 289 NZ LYS A 18 -0.530 -10.434 4.962 1.00 12.33 N ATOM 0 H LYS A 18 -1.066 -5.275 1.297 1.00 2.35 H new ATOM 0 HA LYS A 18 -1.861 -5.240 3.937 1.00 40.05 H new ATOM 0 HB2 LYS A 18 -1.164 -7.266 2.808 1.00 74.11 H new ATOM 0 HB3 LYS A 18 0.446 -6.633 2.532 1.00 74.11 H new ATOM 0 HG2 LYS A 18 0.674 -6.526 5.101 1.00 42.25 H new ATOM 0 HG3 LYS A 18 -0.783 -7.499 5.161 1.00 42.25 H new ATOM 0 HD2 LYS A 18 1.684 -8.299 3.570 1.00 55.04 H new ATOM 0 HD3 LYS A 18 1.416 -8.790 5.231 1.00 55.04 H new ATOM 0 HE2 LYS A 18 -0.762 -9.277 3.204 1.00 73.52 H new ATOM 0 HE3 LYS A 18 0.642 -10.326 3.201 1.00 73.52 H new ATOM 0 HZ1 LYS A 18 -1.112 -11.212 4.593 1.00 12.33 H new ATOM 0 HZ2 LYS A 18 0.240 -10.823 5.543 1.00 12.33 H new ATOM 0 HZ3 LYS A 18 -1.120 -9.807 5.545 1.00 12.33 H new ATOM 303 N PRO A 19 -0.183 -4.213 5.485 1.00 1.40 N ATOM 304 CA PRO A 19 0.679 -3.430 6.376 1.00 21.42 C ATOM 305 C PRO A 19 2.025 -4.105 6.620 1.00 2.33 C ATOM 306 O PRO A 19 2.236 -5.267 6.273 1.00 22.32 O ATOM 307 CB PRO A 19 -0.126 -3.359 7.676 1.00 53.31 C ATOM 308 CG PRO A 19 -1.007 -4.561 7.643 1.00 51.12 C ATOM 309 CD PRO A 19 -1.336 -4.793 6.194 1.00 25.42 C ATOM 0 HA PRO A 19 0.922 -2.454 5.955 1.00 21.42 H new ATOM 0 HB2 PRO A 19 0.528 -3.372 8.548 1.00 53.31 H new ATOM 0 HB3 PRO A 19 -0.711 -2.441 7.730 1.00 53.31 H new ATOM 0 HG2 PRO A 19 -0.502 -5.427 8.072 1.00 51.12 H new ATOM 0 HG3 PRO A 19 -1.912 -4.398 8.228 1.00 51.12 H new ATOM 0 HD2 PRO A 19 -1.451 -5.854 5.973 1.00 25.42 H new ATOM 0 HD3 PRO A 19 -2.269 -4.305 5.911 1.00 25.42 H new ATOM 317 N PRO A 20 2.958 -3.361 7.232 1.00 0.43 N ATOM 318 CA PRO A 20 2.718 -1.977 7.650 1.00 40.43 C ATOM 319 C PRO A 20 2.598 -1.026 6.464 1.00 22.33 C ATOM 320 O PRO A 20 2.248 0.143 6.626 1.00 53.03 O ATOM 321 CB PRO A 20 3.957 -1.638 8.483 1.00 0.43 C ATOM 322 CG PRO A 20 5.019 -2.547 7.969 1.00 45.04 C ATOM 323 CD PRO A 20 4.319 -3.814 7.563 1.00 4.45 C ATOM 0 HA PRO A 20 1.780 -1.873 8.194 1.00 40.43 H new ATOM 0 HB2 PRO A 20 4.240 -0.592 8.364 1.00 0.43 H new ATOM 0 HB3 PRO A 20 3.776 -1.801 9.546 1.00 0.43 H new ATOM 0 HG2 PRO A 20 5.539 -2.100 7.122 1.00 45.04 H new ATOM 0 HG3 PRO A 20 5.769 -2.744 8.735 1.00 45.04 H new ATOM 0 HD2 PRO A 20 4.805 -4.285 6.708 1.00 4.45 H new ATOM 0 HD3 PRO A 20 4.314 -4.546 8.370 1.00 4.45 H new ATOM 331 N LEU A 21 2.889 -1.535 5.272 1.00 63.53 N ATOM 332 CA LEU A 21 2.814 -0.730 4.057 1.00 20.15 C ATOM 333 C LEU A 21 1.538 0.104 4.036 1.00 13.11 C ATOM 334 O LEU A 21 0.469 -0.365 4.427 1.00 33.52 O ATOM 335 CB LEU A 21 2.869 -1.631 2.822 1.00 22.52 C ATOM 336 CG LEU A 21 3.918 -2.743 2.848 1.00 11.13 C ATOM 337 CD1 LEU A 21 3.868 -3.555 1.563 1.00 71.25 C ATOM 338 CD2 LEU A 21 5.308 -2.161 3.061 1.00 15.32 C ATOM 0 H LEU A 21 3.179 -2.501 5.120 1.00 63.53 H new ATOM 0 HA LEU A 21 3.669 -0.053 4.044 1.00 20.15 H new ATOM 0 HB2 LEU A 21 1.888 -2.087 2.686 1.00 22.52 H new ATOM 0 HB3 LEU A 21 3.053 -1.005 1.949 1.00 22.52 H new ATOM 0 HG LEU A 21 3.694 -3.408 3.682 1.00 11.13 H new ATOM 0 HD11 LEU A 21 4.622 -4.342 1.600 1.00 71.25 H new ATOM 0 HD12 LEU A 21 2.881 -4.003 1.454 1.00 71.25 H new ATOM 0 HD13 LEU A 21 4.066 -2.903 0.712 1.00 71.25 H new ATOM 0 HD21 LEU A 21 6.041 -2.967 3.077 1.00 15.32 H new ATOM 0 HD22 LEU A 21 5.543 -1.473 2.249 1.00 15.32 H new ATOM 0 HD23 LEU A 21 5.337 -1.626 4.010 1.00 15.32 H new ATOM 350 N LYS A 22 1.655 1.344 3.573 1.00 41.34 N ATOM 351 CA LYS A 22 0.511 2.245 3.497 1.00 24.42 C ATOM 352 C LYS A 22 0.341 2.788 2.082 1.00 15.43 C ATOM 353 O LYS A 22 1.303 2.869 1.317 1.00 55.13 O ATOM 354 CB LYS A 22 0.680 3.402 4.483 1.00 74.34 C ATOM 355 CG LYS A 22 0.835 2.955 5.926 1.00 13.03 C ATOM 356 CD LYS A 22 -0.416 2.253 6.429 1.00 61.42 C ATOM 357 CE LYS A 22 -0.337 1.977 7.922 1.00 44.43 C ATOM 358 NZ LYS A 22 -0.142 3.228 8.708 1.00 32.45 N ATOM 0 H LYS A 22 2.532 1.748 3.244 1.00 41.34 H new ATOM 0 HA LYS A 22 -0.383 1.680 3.761 1.00 24.42 H new ATOM 0 HB2 LYS A 22 1.554 3.987 4.197 1.00 74.34 H new ATOM 0 HB3 LYS A 22 -0.184 4.062 4.407 1.00 74.34 H new ATOM 0 HG2 LYS A 22 1.689 2.283 6.010 1.00 13.03 H new ATOM 0 HG3 LYS A 22 1.046 3.820 6.555 1.00 13.03 H new ATOM 0 HD2 LYS A 22 -1.290 2.869 6.217 1.00 61.42 H new ATOM 0 HD3 LYS A 22 -0.549 1.315 5.891 1.00 61.42 H new ATOM 0 HE2 LYS A 22 -1.251 1.482 8.249 1.00 44.43 H new ATOM 0 HE3 LYS A 22 0.486 1.291 8.121 1.00 44.43 H new ATOM 0 HZ1 LYS A 22 -0.410 3.061 9.699 1.00 32.45 H new ATOM 0 HZ2 LYS A 22 0.857 3.514 8.663 1.00 32.45 H new ATOM 0 HZ3 LYS A 22 -0.737 3.983 8.312 1.00 32.45 H new ATOM 372 N CYS A 23 -0.888 3.160 1.740 1.00 74.13 N ATOM 373 CA CYS A 23 -1.185 3.697 0.417 1.00 64.12 C ATOM 374 C CYS A 23 -1.160 5.223 0.432 1.00 54.42 C ATOM 375 O CYS A 23 -1.601 5.851 1.393 1.00 72.14 O ATOM 376 CB CYS A 23 -2.551 3.202 -0.063 1.00 53.52 C ATOM 377 SG CYS A 23 -2.656 1.397 -0.273 1.00 25.54 S ATOM 0 H CYS A 23 -1.695 3.099 2.361 1.00 74.13 H new ATOM 0 HA CYS A 23 -0.417 3.345 -0.272 1.00 64.12 H new ATOM 0 HB2 CYS A 23 -3.312 3.519 0.651 1.00 53.52 H new ATOM 0 HB3 CYS A 23 -2.786 3.682 -1.013 1.00 53.52 H new ATOM 382 N ASN A 24 -0.641 5.811 -0.642 1.00 11.40 N ATOM 383 CA ASN A 24 -0.559 7.264 -0.752 1.00 31.45 C ATOM 384 C ASN A 24 -1.264 7.753 -2.013 1.00 12.31 C ATOM 385 O ASN A 24 -1.986 7.000 -2.668 1.00 45.33 O ATOM 386 CB ASN A 24 0.903 7.713 -0.765 1.00 25.45 C ATOM 387 CG ASN A 24 1.588 7.414 -2.085 1.00 31.40 C ATOM 388 OD1 ASN A 24 1.880 8.320 -2.864 1.00 34.40 O ATOM 389 ND2 ASN A 24 1.848 6.136 -2.342 1.00 15.30 N ATOM 0 H ASN A 24 -0.272 5.305 -1.447 1.00 11.40 H new ATOM 0 HA ASN A 24 -1.058 7.699 0.114 1.00 31.45 H new ATOM 0 HB2 ASN A 24 0.953 8.784 -0.567 1.00 25.45 H new ATOM 0 HB3 ASN A 24 1.441 7.214 0.041 1.00 25.45 H new ATOM 0 HD21 ASN A 24 2.307 5.874 -3.214 1.00 15.30 H new ATOM 0 HD22 ASN A 24 1.588 5.417 -1.667 1.00 15.30 H new ATOM 396 N LYS A 25 -1.052 9.021 -2.349 1.00 5.20 N ATOM 397 CA LYS A 25 -1.664 9.614 -3.531 1.00 35.24 C ATOM 398 C LYS A 25 -1.304 8.822 -4.785 1.00 55.31 C ATOM 399 O LYS A 25 -2.025 8.859 -5.782 1.00 25.10 O ATOM 400 CB LYS A 25 -1.217 11.069 -3.689 1.00 5.44 C ATOM 401 CG LYS A 25 0.291 11.245 -3.687 1.00 51.44 C ATOM 402 CD LYS A 25 0.779 11.864 -2.388 1.00 4.33 C ATOM 403 CE LYS A 25 2.002 12.741 -2.612 1.00 1.15 C ATOM 404 NZ LYS A 25 2.448 13.403 -1.356 1.00 41.41 N ATOM 0 H LYS A 25 -0.459 9.659 -1.817 1.00 5.20 H new ATOM 0 HA LYS A 25 -2.746 9.586 -3.401 1.00 35.24 H new ATOM 0 HB2 LYS A 25 -1.619 11.465 -4.622 1.00 5.44 H new ATOM 0 HB3 LYS A 25 -1.645 11.662 -2.880 1.00 5.44 H new ATOM 0 HG2 LYS A 25 0.771 10.277 -3.833 1.00 51.44 H new ATOM 0 HG3 LYS A 25 0.586 11.877 -4.525 1.00 51.44 H new ATOM 0 HD2 LYS A 25 -0.020 12.458 -1.945 1.00 4.33 H new ATOM 0 HD3 LYS A 25 1.022 11.075 -1.676 1.00 4.33 H new ATOM 0 HE2 LYS A 25 2.815 12.135 -3.011 1.00 1.15 H new ATOM 0 HE3 LYS A 25 1.773 13.500 -3.360 1.00 1.15 H new ATOM 0 HZ1 LYS A 25 3.283 13.991 -1.551 1.00 41.41 H new ATOM 0 HZ2 LYS A 25 1.681 14.002 -0.988 1.00 41.41 H new ATOM 0 HZ3 LYS A 25 2.692 12.679 -0.650 1.00 41.41 H new ATOM 418 N ALA A 26 -0.186 8.107 -4.726 1.00 61.12 N ATOM 419 CA ALA A 26 0.268 7.304 -5.856 1.00 1.35 C ATOM 420 C ALA A 26 -0.441 5.954 -5.889 1.00 2.00 C ATOM 421 O ALA A 26 -0.046 5.055 -6.630 1.00 2.04 O ATOM 422 CB ALA A 26 1.775 7.110 -5.793 1.00 62.11 C ATOM 0 H ALA A 26 0.422 8.067 -3.908 1.00 61.12 H new ATOM 0 HA ALA A 26 0.020 7.838 -6.773 1.00 1.35 H new ATOM 0 HB1 ALA A 26 2.100 6.509 -6.642 1.00 62.11 H new ATOM 0 HB2 ALA A 26 2.269 8.081 -5.826 1.00 62.11 H new ATOM 0 HB3 ALA A 26 2.038 6.600 -4.866 1.00 62.11 H new ATOM 428 N GLN A 27 -1.487 5.820 -5.081 1.00 13.10 N ATOM 429 CA GLN A 27 -2.249 4.579 -5.017 1.00 32.42 C ATOM 430 C GLN A 27 -1.328 3.368 -5.128 1.00 61.14 C ATOM 431 O GLN A 27 -1.561 2.471 -5.938 1.00 44.02 O ATOM 432 CB GLN A 27 -3.296 4.540 -6.133 1.00 0.30 C ATOM 433 CG GLN A 27 -2.776 5.038 -7.472 1.00 14.34 C ATOM 434 CD GLN A 27 -3.855 5.078 -8.537 1.00 72.12 C ATOM 435 OE1 GLN A 27 -3.801 4.338 -9.520 1.00 3.22 O ATOM 436 NE2 GLN A 27 -4.842 5.945 -8.348 1.00 11.10 N ATOM 0 H GLN A 27 -1.826 6.556 -4.461 1.00 13.10 H new ATOM 0 HA GLN A 27 -2.754 4.542 -4.052 1.00 32.42 H new ATOM 0 HB2 GLN A 27 -3.653 3.517 -6.249 1.00 0.30 H new ATOM 0 HB3 GLN A 27 -4.153 5.145 -5.837 1.00 0.30 H new ATOM 0 HG2 GLN A 27 -2.357 6.036 -7.347 1.00 14.34 H new ATOM 0 HG3 GLN A 27 -1.965 4.391 -7.806 1.00 14.34 H new ATOM 0 HE21 GLN A 27 -4.847 6.539 -7.519 1.00 11.10 H new ATOM 0 HE22 GLN A 27 -5.595 6.017 -9.032 1.00 11.10 H new ATOM 445 N ILE A 28 -0.283 3.351 -4.309 1.00 64.54 N ATOM 446 CA ILE A 28 0.674 2.251 -4.315 1.00 1.25 C ATOM 447 C ILE A 28 1.088 1.874 -2.896 1.00 52.12 C ATOM 448 O ILE A 28 0.777 2.584 -1.938 1.00 54.11 O ATOM 449 CB ILE A 28 1.933 2.602 -5.129 1.00 0.40 C ATOM 450 CG1 ILE A 28 2.544 3.912 -4.624 1.00 31.21 C ATOM 451 CG2 ILE A 28 1.595 2.705 -6.609 1.00 45.21 C ATOM 452 CD1 ILE A 28 3.962 4.139 -5.098 1.00 15.44 C ATOM 0 H ILE A 28 -0.077 4.086 -3.633 1.00 64.54 H new ATOM 0 HA ILE A 28 0.175 1.403 -4.783 1.00 1.25 H new ATOM 0 HB ILE A 28 2.666 1.806 -4.998 1.00 0.40 H new ATOM 0 HG12 ILE A 28 1.922 4.744 -4.953 1.00 31.21 H new ATOM 0 HG13 ILE A 28 2.529 3.914 -3.534 1.00 31.21 H new ATOM 0 HG21 ILE A 28 2.495 2.954 -7.171 1.00 45.21 H new ATOM 0 HG22 ILE A 28 1.200 1.751 -6.959 1.00 45.21 H new ATOM 0 HG23 ILE A 28 0.847 3.484 -6.758 1.00 45.21 H new ATOM 0 HD11 ILE A 28 4.331 5.085 -4.702 1.00 15.44 H new ATOM 0 HD12 ILE A 28 4.598 3.326 -4.747 1.00 15.44 H new ATOM 0 HD13 ILE A 28 3.981 4.169 -6.187 1.00 15.44 H new ATOM 464 N CYS A 29 1.793 0.756 -2.767 1.00 32.34 N ATOM 465 CA CYS A 29 2.251 0.285 -1.467 1.00 63.11 C ATOM 466 C CYS A 29 3.626 0.859 -1.134 1.00 11.33 C ATOM 467 O CYS A 29 4.599 0.623 -1.849 1.00 51.05 O ATOM 468 CB CYS A 29 2.306 -1.244 -1.444 1.00 52.04 C ATOM 469 SG CYS A 29 0.868 -2.052 -2.217 1.00 41.42 S ATOM 0 H CYS A 29 2.060 0.158 -3.549 1.00 32.34 H new ATOM 0 HA CYS A 29 1.541 0.627 -0.714 1.00 63.11 H new ATOM 0 HB2 CYS A 29 3.211 -1.572 -1.955 1.00 52.04 H new ATOM 0 HB3 CYS A 29 2.385 -1.578 -0.410 1.00 52.04 H new ATOM 474 N VAL A 30 3.697 1.614 -0.042 1.00 51.11 N ATOM 475 CA VAL A 30 4.951 2.222 0.387 1.00 55.01 C ATOM 476 C VAL A 30 5.029 2.304 1.907 1.00 63.31 C ATOM 477 O VAL A 30 4.164 2.894 2.553 1.00 20.12 O ATOM 478 CB VAL A 30 5.120 3.635 -0.201 1.00 32.21 C ATOM 479 CG1 VAL A 30 5.474 3.560 -1.679 1.00 14.10 C ATOM 480 CG2 VAL A 30 3.857 4.456 0.011 1.00 11.04 C ATOM 0 H VAL A 30 2.901 1.819 0.562 1.00 51.11 H new ATOM 0 HA VAL A 30 5.755 1.585 0.018 1.00 55.01 H new ATOM 0 HB VAL A 30 5.939 4.130 0.320 1.00 32.21 H new ATOM 0 HG11 VAL A 30 5.589 4.568 -2.077 1.00 14.10 H new ATOM 0 HG12 VAL A 30 6.408 3.012 -1.802 1.00 14.10 H new ATOM 0 HG13 VAL A 30 4.678 3.046 -2.218 1.00 14.10 H new ATOM 0 HG21 VAL A 30 3.995 5.451 -0.411 1.00 11.04 H new ATOM 0 HG22 VAL A 30 3.017 3.966 -0.482 1.00 11.04 H new ATOM 0 HG23 VAL A 30 3.652 4.540 1.078 1.00 11.04 H new ATOM 490 N ASP A 31 6.074 1.707 2.472 1.00 44.52 N ATOM 491 CA ASP A 31 6.268 1.714 3.918 1.00 21.45 C ATOM 492 C ASP A 31 6.136 3.126 4.477 1.00 13.32 C ATOM 493 O ASP A 31 6.446 4.115 3.813 1.00 42.34 O ATOM 494 CB ASP A 31 7.640 1.137 4.272 1.00 40.13 C ATOM 495 CG ASP A 31 7.615 -0.371 4.415 1.00 33.52 C ATOM 496 OD1 ASP A 31 7.074 -0.863 5.429 1.00 31.40 O ATOM 497 OD2 ASP A 31 8.134 -1.061 3.513 1.00 25.13 O ATOM 0 H ASP A 31 6.799 1.213 1.951 1.00 44.52 H new ATOM 0 HA ASP A 31 5.494 1.092 4.367 1.00 21.45 H new ATOM 0 HB2 ASP A 31 8.357 1.414 3.499 1.00 40.13 H new ATOM 0 HB3 ASP A 31 7.988 1.582 5.204 1.00 40.13 H new ATOM 502 N PRO A 32 5.663 3.225 5.729 1.00 40.11 N ATOM 503 CA PRO A 32 5.477 4.512 6.405 1.00 42.34 C ATOM 504 C PRO A 32 6.803 5.182 6.750 1.00 74.54 C ATOM 505 O PRO A 32 6.850 6.377 7.035 1.00 53.32 O ATOM 506 CB PRO A 32 4.722 4.136 7.682 1.00 51.11 C ATOM 507 CG PRO A 32 5.087 2.714 7.934 1.00 15.04 C ATOM 508 CD PRO A 32 5.272 2.088 6.579 1.00 52.44 C ATOM 0 HA PRO A 32 4.950 5.230 5.777 1.00 42.34 H new ATOM 0 HB2 PRO A 32 5.014 4.773 8.517 1.00 51.11 H new ATOM 0 HB3 PRO A 32 3.646 4.252 7.554 1.00 51.11 H new ATOM 0 HG2 PRO A 32 6.001 2.644 8.524 1.00 15.04 H new ATOM 0 HG3 PRO A 32 4.305 2.204 8.496 1.00 15.04 H new ATOM 0 HD2 PRO A 32 6.040 1.315 6.595 1.00 52.44 H new ATOM 0 HD3 PRO A 32 4.355 1.618 6.225 1.00 52.44 H new