USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ALA N :NH3+ -137:sc= 0.87 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.647 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0.136 (180deg=-0.38) USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= 1.08 (180deg=1.01) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 5.669 -11.039 0.545 1.00 0.00 N ATOM 2 CA ALA A 1 5.637 -10.297 -0.739 1.00 0.00 C ATOM 3 C ALA A 1 5.387 -8.822 -0.478 1.00 0.00 C ATOM 4 O ALA A 1 4.574 -8.476 0.372 1.00 0.00 O ATOM 5 CB ALA A 1 4.563 -10.864 -1.654 1.00 0.00 C ATOM 0 H1 ALA A 1 6.455 -11.719 0.533 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.802 -10.369 1.330 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.772 -11.549 0.674 1.00 0.00 H new ATOM 0 HA ALA A 1 6.602 -10.408 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.553 -10.308 -2.592 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.775 -11.914 -1.857 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.590 -10.777 -1.170 1.00 0.00 H new ATOM 13 N CYS A 2 6.094 -7.962 -1.193 1.00 0.00 N ATOM 14 CA CYS A 2 5.945 -6.527 -1.018 1.00 0.00 C ATOM 15 C CYS A 2 5.382 -5.888 -2.281 1.00 0.00 C ATOM 16 O CYS A 2 5.823 -6.181 -3.391 1.00 0.00 O ATOM 17 CB CYS A 2 7.286 -5.912 -0.627 1.00 0.00 C ATOM 18 SG CYS A 2 8.557 -5.885 -1.930 1.00 0.00 S ATOM 0 H CYS A 2 6.777 -8.233 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 2 5.235 -6.336 -0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.112 -4.889 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.681 -6.462 0.228 1.00 0.00 H new ATOM 23 N SER A 3 4.378 -5.048 -2.095 1.00 0.00 N ATOM 24 CA SER A 3 3.712 -4.377 -3.197 1.00 0.00 C ATOM 25 C SER A 3 4.566 -3.238 -3.753 1.00 0.00 C ATOM 26 O SER A 3 5.246 -2.533 -3.000 1.00 0.00 O ATOM 27 CB SER A 3 2.366 -3.835 -2.717 1.00 0.00 C ATOM 28 OG SER A 3 1.666 -4.814 -1.962 1.00 0.00 O ATOM 0 H SER A 3 4.002 -4.812 -1.176 1.00 0.00 H new ATOM 0 HA SER A 3 3.557 -5.098 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.524 -2.945 -2.108 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.765 -3.532 -3.574 1.00 0.00 H new ATOM 0 HG SER A 3 0.808 -4.445 -1.663 1.00 0.00 H new ATOM 34 N LYS A 4 4.508 -3.056 -5.069 1.00 0.00 N ATOM 35 CA LYS A 4 5.247 -1.993 -5.740 1.00 0.00 C ATOM 36 C LYS A 4 4.731 -0.636 -5.266 1.00 0.00 C ATOM 37 O LYS A 4 3.553 -0.494 -4.951 1.00 0.00 O ATOM 38 CB LYS A 4 5.092 -2.136 -7.262 1.00 0.00 C ATOM 39 CG LYS A 4 5.760 -1.035 -8.073 1.00 0.00 C ATOM 40 CD LYS A 4 5.599 -1.249 -9.578 1.00 0.00 C ATOM 41 CE LYS A 4 4.139 -1.204 -10.022 1.00 0.00 C ATOM 42 NZ LYS A 4 3.506 -2.554 -10.048 1.00 0.00 N ATOM 0 H LYS A 4 3.951 -3.637 -5.696 1.00 0.00 H new ATOM 0 HA LYS A 4 6.306 -2.067 -5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.506 -3.097 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.030 -2.155 -7.506 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.332 -0.072 -7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.821 -0.995 -7.825 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.162 -0.484 -10.113 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.030 -2.212 -9.853 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.578 -0.557 -9.348 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.079 -0.759 -11.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.492 -2.458 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.957 -3.135 -10.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.627 -3.012 -9.122 1.00 0.00 H new ATOM 56 N LYS A 5 5.609 0.352 -5.184 1.00 0.00 N ATOM 57 CA LYS A 5 5.208 1.673 -4.715 1.00 0.00 C ATOM 58 C LYS A 5 4.011 2.220 -5.483 1.00 0.00 C ATOM 59 O LYS A 5 2.990 2.543 -4.913 1.00 0.00 O ATOM 60 CB LYS A 5 6.370 2.671 -4.804 1.00 0.00 C ATOM 61 CG LYS A 5 5.914 4.120 -4.705 1.00 0.00 C ATOM 62 CD LYS A 5 7.011 5.042 -4.214 1.00 0.00 C ATOM 63 CE LYS A 5 6.548 6.490 -4.234 1.00 0.00 C ATOM 64 NZ LYS A 5 7.253 7.309 -3.209 1.00 0.00 N ATOM 0 H LYS A 5 6.595 0.268 -5.433 1.00 0.00 H new ATOM 0 HA LYS A 5 4.917 1.551 -3.672 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.082 2.464 -4.005 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.897 2.525 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.571 4.457 -5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.061 4.184 -4.029 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.301 4.762 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.895 4.929 -4.842 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.724 6.914 -5.222 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.473 6.531 -4.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.923 8.294 -3.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.051 6.929 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.278 7.277 -3.384 1.00 0.00 H new ATOM 78 N TRP A 6 4.129 2.330 -6.770 1.00 0.00 N ATOM 79 CA TRP A 6 3.042 2.869 -7.558 1.00 0.00 C ATOM 80 C TRP A 6 1.977 1.814 -7.840 1.00 0.00 C ATOM 81 O TRP A 6 1.253 1.892 -8.829 1.00 0.00 O ATOM 82 CB TRP A 6 3.600 3.494 -8.833 1.00 0.00 C ATOM 83 CG TRP A 6 4.810 4.355 -8.567 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.102 3.931 -8.437 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.837 5.773 -8.350 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.932 4.996 -8.202 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.181 6.138 -8.141 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.862 6.772 -8.329 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.570 7.457 -7.914 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.248 8.079 -8.100 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.592 8.411 -7.899 1.00 0.00 C ATOM 0 H TRP A 6 4.956 2.059 -7.302 1.00 0.00 H new ATOM 0 HA TRP A 6 2.541 3.652 -6.989 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.866 2.704 -9.536 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.826 4.096 -9.309 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.424 2.903 -8.509 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.945 4.945 -8.091 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.822 6.527 -8.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.607 7.716 -7.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.500 8.857 -8.076 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.862 9.443 -7.728 1.00 0.00 H new ATOM 102 N GLU A 7 1.862 0.851 -6.930 1.00 0.00 N ATOM 103 CA GLU A 7 0.848 -0.186 -7.048 1.00 0.00 C ATOM 104 C GLU A 7 -0.457 0.358 -6.494 1.00 0.00 C ATOM 105 O GLU A 7 -0.445 1.130 -5.533 1.00 0.00 O ATOM 106 CB GLU A 7 1.229 -1.444 -6.267 1.00 0.00 C ATOM 107 CG GLU A 7 0.654 -2.718 -6.852 1.00 0.00 C ATOM 108 CD GLU A 7 1.437 -3.176 -8.059 1.00 0.00 C ATOM 109 OE1 GLU A 7 2.578 -3.652 -7.880 1.00 0.00 O ATOM 110 OE2 GLU A 7 0.951 -3.006 -9.194 1.00 0.00 O ATOM 0 H GLU A 7 2.458 0.769 -6.106 1.00 0.00 H new ATOM 0 HA GLU A 7 0.753 -0.459 -8.099 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.315 -1.527 -6.235 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.887 -1.340 -5.237 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.659 -3.502 -6.095 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.386 -2.553 -7.133 1.00 0.00 H new ATOM 117 N TYR A 8 -1.571 -0.043 -7.083 1.00 0.00 N ATOM 118 CA TYR A 8 -2.885 0.404 -6.634 1.00 0.00 C ATOM 119 C TYR A 8 -3.273 -0.310 -5.333 1.00 0.00 C ATOM 120 O TYR A 8 -4.281 -1.013 -5.261 1.00 0.00 O ATOM 121 CB TYR A 8 -3.921 0.136 -7.735 1.00 0.00 C ATOM 122 CG TYR A 8 -5.236 0.867 -7.560 1.00 0.00 C ATOM 123 CD1 TYR A 8 -5.279 2.252 -7.466 1.00 0.00 C ATOM 124 CD2 TYR A 8 -6.437 0.170 -7.509 1.00 0.00 C ATOM 125 CE1 TYR A 8 -6.480 2.921 -7.318 1.00 0.00 C ATOM 126 CE2 TYR A 8 -7.641 0.830 -7.363 1.00 0.00 C ATOM 127 CZ TYR A 8 -7.658 2.205 -7.268 1.00 0.00 C ATOM 128 OH TYR A 8 -8.856 2.867 -7.124 1.00 0.00 O ATOM 0 H TYR A 8 -1.594 -0.681 -7.878 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.855 1.475 -6.434 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.490 0.417 -8.696 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.119 -0.935 -7.775 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.359 2.816 -7.509 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.429 -0.907 -7.585 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.496 3.998 -7.242 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.565 0.272 -7.323 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.589 2.217 -7.108 1.00 0.00 H new ATOM 138 N CYS A 9 -2.443 -0.135 -4.312 1.00 0.00 N ATOM 139 CA CYS A 9 -2.665 -0.756 -3.016 1.00 0.00 C ATOM 140 C CYS A 9 -3.826 -0.091 -2.288 1.00 0.00 C ATOM 141 O CYS A 9 -3.688 1.001 -1.738 1.00 0.00 O ATOM 142 CB CYS A 9 -1.392 -0.673 -2.167 1.00 0.00 C ATOM 143 SG CYS A 9 -1.533 -1.460 -0.528 1.00 0.00 S ATOM 0 H CYS A 9 -1.601 0.439 -4.360 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.918 -1.804 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.573 -1.142 -2.713 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.126 0.376 -2.032 1.00 0.00 H new ATOM 148 N ILE A 10 -4.971 -0.759 -2.292 1.00 0.00 N ATOM 149 CA ILE A 10 -6.163 -0.242 -1.637 1.00 0.00 C ATOM 150 C ILE A 10 -6.537 -1.111 -0.441 1.00 0.00 C ATOM 151 O ILE A 10 -7.709 -1.201 -0.077 1.00 0.00 O ATOM 152 CB ILE A 10 -7.355 -0.175 -2.614 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.598 -1.543 -3.264 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.103 0.887 -3.675 1.00 0.00 C ATOM 155 CD1 ILE A 10 -8.811 -1.581 -4.172 1.00 0.00 C ATOM 0 H ILE A 10 -5.099 -1.664 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.935 0.767 -1.294 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.250 0.098 -2.055 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.716 -1.823 -3.840 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.718 -2.291 -2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.950 0.926 -4.359 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.979 1.858 -3.196 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.199 0.639 -4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.918 -2.580 -4.595 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.703 -1.333 -3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.685 -0.858 -4.978 1.00 0.00 H new ATOM 167 N VAL A 11 -5.511 -1.737 0.151 1.00 0.00 N ATOM 168 CA VAL A 11 -5.649 -2.625 1.322 1.00 0.00 C ATOM 169 C VAL A 11 -6.948 -3.450 1.320 1.00 0.00 C ATOM 170 O VAL A 11 -7.754 -3.365 2.248 1.00 0.00 O ATOM 171 CB VAL A 11 -5.502 -1.859 2.665 1.00 0.00 C ATOM 172 CG1 VAL A 11 -4.069 -1.379 2.841 1.00 0.00 C ATOM 173 CG2 VAL A 11 -6.465 -0.680 2.763 1.00 0.00 C ATOM 0 H VAL A 11 -4.548 -1.642 -0.171 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.822 -3.329 1.234 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.754 -2.555 3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.978 -0.843 3.786 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.396 -2.236 2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.805 -0.713 2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.326 -0.175 3.719 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.268 0.020 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.491 -1.041 2.690 1.00 0.00 H new ATOM 183 N PRO A 12 -7.170 -4.282 0.282 1.00 0.00 N ATOM 184 CA PRO A 12 -8.368 -5.114 0.198 1.00 0.00 C ATOM 185 C PRO A 12 -8.342 -6.252 1.214 1.00 0.00 C ATOM 186 O PRO A 12 -7.298 -6.853 1.451 1.00 0.00 O ATOM 187 CB PRO A 12 -8.329 -5.661 -1.230 1.00 0.00 C ATOM 188 CG PRO A 12 -6.888 -5.646 -1.607 1.00 0.00 C ATOM 189 CD PRO A 12 -6.269 -4.491 -0.869 1.00 0.00 C ATOM 0 HA PRO A 12 -9.276 -4.552 0.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.739 -6.670 -1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.921 -5.044 -1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.405 -6.585 -1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.769 -5.527 -2.684 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.254 -4.721 -0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.209 -3.602 -1.496 1.00 0.00 H new ATOM 197 N ILE A 13 -9.488 -6.538 1.817 1.00 0.00 N ATOM 198 CA ILE A 13 -9.591 -7.601 2.819 1.00 0.00 C ATOM 199 C ILE A 13 -9.146 -8.953 2.263 1.00 0.00 C ATOM 200 O ILE A 13 -8.647 -9.800 2.998 1.00 0.00 O ATOM 201 CB ILE A 13 -11.026 -7.722 3.376 1.00 0.00 C ATOM 202 CG1 ILE A 13 -12.035 -7.926 2.238 1.00 0.00 C ATOM 203 CG2 ILE A 13 -11.379 -6.487 4.194 1.00 0.00 C ATOM 204 CD1 ILE A 13 -13.454 -8.156 2.711 1.00 0.00 C ATOM 0 H ILE A 13 -10.364 -6.050 1.632 1.00 0.00 H new ATOM 0 HA ILE A 13 -8.920 -7.321 3.631 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.072 -8.594 4.028 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.016 -7.051 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -11.721 -8.778 1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -12.393 -6.585 4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.681 -6.390 5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -11.316 -5.601 3.562 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -14.107 -8.292 1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -13.489 -9.048 3.337 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -13.789 -7.294 3.288 1.00 0.00 H new ATOM 216 N LEU A 14 -9.331 -9.142 0.962 1.00 0.00 N ATOM 217 CA LEU A 14 -8.951 -10.384 0.298 1.00 0.00 C ATOM 218 C LEU A 14 -7.429 -10.543 0.248 1.00 0.00 C ATOM 219 O LEU A 14 -6.915 -11.654 0.140 1.00 0.00 O ATOM 220 CB LEU A 14 -9.530 -10.416 -1.121 1.00 0.00 C ATOM 221 CG LEU A 14 -9.299 -11.716 -1.897 1.00 0.00 C ATOM 222 CD1 LEU A 14 -10.011 -12.880 -1.222 1.00 0.00 C ATOM 223 CD2 LEU A 14 -9.767 -11.565 -3.337 1.00 0.00 C ATOM 0 H LEU A 14 -9.745 -8.446 0.342 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.358 -11.215 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.603 -10.235 -1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.099 -9.592 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.230 -11.928 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.834 -13.793 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.628 -13.002 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.082 -12.679 -1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.596 -12.497 -3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.831 -11.328 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.210 -10.761 -3.818 1.00 0.00 H new ATOM 235 N GLY A 15 -6.715 -9.427 0.318 1.00 0.00 N ATOM 236 CA GLY A 15 -5.268 -9.471 0.270 1.00 0.00 C ATOM 237 C GLY A 15 -4.656 -8.087 0.279 1.00 0.00 C ATOM 238 O GLY A 15 -4.301 -7.551 -0.768 1.00 0.00 O ATOM 0 H GLY A 15 -7.113 -8.492 0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.894 -10.038 1.123 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.951 -10.001 -0.628 1.00 0.00 H new ATOM 242 N PHE A 16 -4.557 -7.499 1.464 1.00 0.00 N ATOM 243 CA PHE A 16 -4.004 -6.158 1.616 1.00 0.00 C ATOM 244 C PHE A 16 -2.500 -6.132 1.349 1.00 0.00 C ATOM 245 O PHE A 16 -1.970 -5.136 0.859 1.00 0.00 O ATOM 246 CB PHE A 16 -4.328 -5.597 3.010 1.00 0.00 C ATOM 247 CG PHE A 16 -4.187 -6.588 4.136 1.00 0.00 C ATOM 248 CD1 PHE A 16 -2.939 -7.020 4.557 1.00 0.00 C ATOM 249 CD2 PHE A 16 -5.312 -7.079 4.781 1.00 0.00 C ATOM 250 CE1 PHE A 16 -2.815 -7.924 5.595 1.00 0.00 C ATOM 251 CE2 PHE A 16 -5.195 -7.982 5.820 1.00 0.00 C ATOM 252 CZ PHE A 16 -3.944 -8.405 6.227 1.00 0.00 C ATOM 0 H PHE A 16 -4.854 -7.932 2.339 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.474 -5.518 0.869 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.672 -4.749 3.207 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -5.349 -5.216 3.005 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -2.052 -6.645 4.068 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -6.292 -6.751 4.467 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.836 -8.254 5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -6.080 -8.357 6.313 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.850 -9.111 7.039 1.00 0.00 H new ATOM 262 N VAL A 17 -1.828 -7.239 1.674 1.00 0.00 N ATOM 263 CA VAL A 17 -0.382 -7.370 1.481 1.00 0.00 C ATOM 264 C VAL A 17 0.356 -6.273 2.253 1.00 0.00 C ATOM 265 O VAL A 17 -0.126 -5.790 3.280 1.00 0.00 O ATOM 266 CB VAL A 17 0.014 -7.345 -0.027 1.00 0.00 C ATOM 267 CG1 VAL A 17 1.348 -8.049 -0.258 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.061 -7.991 -0.891 1.00 0.00 C ATOM 0 H VAL A 17 -2.269 -8.066 2.077 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.085 -8.343 1.873 1.00 0.00 H new ATOM 0 HB VAL A 17 0.113 -6.299 -0.315 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.598 -8.016 -1.318 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.128 -7.547 0.315 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.272 -9.087 0.064 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.756 -7.958 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.199 -9.028 -0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.999 -7.450 -0.770 1.00 0.00 H new ATOM 278 N TYR A 18 1.519 -5.902 1.761 1.00 0.00 N ATOM 279 CA TYR A 18 2.346 -4.878 2.381 1.00 0.00 C ATOM 280 C TYR A 18 3.459 -4.471 1.425 1.00 0.00 C ATOM 281 O TYR A 18 3.986 -5.307 0.695 1.00 0.00 O ATOM 282 CB TYR A 18 2.936 -5.387 3.710 1.00 0.00 C ATOM 283 CG TYR A 18 3.761 -6.654 3.583 1.00 0.00 C ATOM 284 CD1 TYR A 18 5.114 -6.602 3.266 1.00 0.00 C ATOM 285 CD2 TYR A 18 3.184 -7.903 3.785 1.00 0.00 C ATOM 286 CE1 TYR A 18 5.865 -7.757 3.148 1.00 0.00 C ATOM 287 CE2 TYR A 18 3.928 -9.060 3.667 1.00 0.00 C ATOM 288 CZ TYR A 18 5.267 -8.982 3.349 1.00 0.00 C ATOM 289 OH TYR A 18 6.010 -10.139 3.220 1.00 0.00 O ATOM 0 H TYR A 18 1.923 -6.302 0.915 1.00 0.00 H new ATOM 0 HA TYR A 18 1.727 -4.008 2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.559 -4.603 4.141 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.121 -5.567 4.411 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.586 -5.643 3.109 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.136 -7.969 4.038 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.914 -7.699 2.900 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.463 -10.022 3.823 1.00 0.00 H new ATOM 0 HH TYR A 18 5.439 -10.916 3.395 1.00 0.00 H new ATOM 299 N CYS A 19 3.796 -3.194 1.411 1.00 0.00 N ATOM 300 CA CYS A 19 4.843 -2.683 0.532 1.00 0.00 C ATOM 301 C CYS A 19 6.226 -3.142 0.964 1.00 0.00 C ATOM 302 O CYS A 19 6.410 -3.654 2.071 1.00 0.00 O ATOM 303 CB CYS A 19 4.812 -1.173 0.554 1.00 0.00 C ATOM 304 SG CYS A 19 3.305 -0.452 -0.161 1.00 0.00 S ATOM 0 H CYS A 19 3.360 -2.485 2.000 1.00 0.00 H new ATOM 0 HA CYS A 19 4.652 -3.069 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.911 -0.833 1.585 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.677 -0.794 0.009 1.00 0.00 H new ATOM 309 N CYS A 20 7.201 -2.933 0.088 1.00 0.00 N ATOM 310 CA CYS A 20 8.581 -3.292 0.377 1.00 0.00 C ATOM 311 C CYS A 20 9.106 -2.379 1.467 1.00 0.00 C ATOM 312 O CYS A 20 8.606 -1.266 1.623 1.00 0.00 O ATOM 313 CB CYS A 20 9.446 -3.154 -0.876 1.00 0.00 C ATOM 314 SG CYS A 20 8.722 -3.907 -2.376 1.00 0.00 S ATOM 0 H CYS A 20 7.059 -2.515 -0.832 1.00 0.00 H new ATOM 0 HA CYS A 20 8.621 -4.330 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.625 -2.096 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.416 -3.612 -0.686 1.00 0.00 H new ATOM 319 N PRO A 21 10.102 -2.826 2.245 1.00 0.00 N ATOM 320 CA PRO A 21 10.658 -2.017 3.321 1.00 0.00 C ATOM 321 C PRO A 21 11.050 -0.636 2.838 1.00 0.00 C ATOM 322 O PRO A 21 11.923 -0.473 1.985 1.00 0.00 O ATOM 323 CB PRO A 21 11.877 -2.799 3.777 1.00 0.00 C ATOM 324 CG PRO A 21 11.575 -4.213 3.409 1.00 0.00 C ATOM 325 CD PRO A 21 10.756 -4.140 2.146 1.00 0.00 C ATOM 0 HA PRO A 21 9.939 -1.849 4.122 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.782 -2.445 3.284 1.00 0.00 H new ATOM 0 HB3 PRO A 21 12.037 -2.694 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.492 -4.780 3.249 1.00 0.00 H new ATOM 0 HG3 PRO A 21 11.024 -4.715 4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.381 -4.213 1.256 1.00 0.00 H new ATOM 0 HD3 PRO A 21 10.028 -4.949 2.091 1.00 0.00 H new ATOM 333 N GLY A 22 10.363 0.341 3.378 1.00 0.00 N ATOM 334 CA GLY A 22 10.590 1.717 3.003 1.00 0.00 C ATOM 335 C GLY A 22 9.357 2.345 2.382 1.00 0.00 C ATOM 336 O GLY A 22 9.131 3.544 2.524 1.00 0.00 O ATOM 0 H GLY A 22 9.638 0.208 4.083 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.885 2.289 3.883 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.419 1.769 2.297 1.00 0.00 H new ATOM 340 N LEU A 23 8.558 1.532 1.695 1.00 0.00 N ATOM 341 CA LEU A 23 7.347 2.007 1.054 1.00 0.00 C ATOM 342 C LEU A 23 6.133 1.650 1.903 1.00 0.00 C ATOM 343 O LEU A 23 6.133 0.625 2.590 1.00 0.00 O ATOM 344 CB LEU A 23 7.221 1.379 -0.336 1.00 0.00 C ATOM 345 CG LEU A 23 8.452 1.526 -1.232 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.288 0.700 -2.497 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.693 2.988 -1.576 1.00 0.00 C ATOM 0 H LEU A 23 8.734 0.535 1.571 1.00 0.00 H new ATOM 0 HA LEU A 23 7.396 3.091 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.001 0.318 -0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.367 1.827 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 23 9.321 1.156 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.172 0.815 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.165 -0.350 -2.232 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.409 1.042 -3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.573 3.071 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.825 3.386 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.854 3.556 -0.660 1.00 0.00 H new ATOM 359 N ILE A 24 5.104 2.483 1.856 1.00 0.00 N ATOM 360 CA ILE A 24 3.887 2.237 2.625 1.00 0.00 C ATOM 361 C ILE A 24 2.638 2.627 1.836 1.00 0.00 C ATOM 362 O ILE A 24 2.577 3.701 1.238 1.00 0.00 O ATOM 363 CB ILE A 24 3.886 3.004 3.970 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.270 4.474 3.754 1.00 0.00 C ATOM 365 CG2 ILE A 24 4.823 2.340 4.971 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.186 5.319 5.007 1.00 0.00 C ATOM 0 H ILE A 24 5.085 3.335 1.295 1.00 0.00 H new ATOM 0 HA ILE A 24 3.869 1.166 2.828 1.00 0.00 H new ATOM 0 HB ILE A 24 2.877 2.973 4.381 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.287 4.520 3.363 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.617 4.902 2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.807 2.896 5.909 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.497 1.316 5.150 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.837 2.333 4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.472 6.345 4.774 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.165 5.305 5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.861 4.917 5.763 1.00 0.00 H new ATOM 378 N CYS A 25 1.639 1.742 1.836 1.00 0.00 N ATOM 379 CA CYS A 25 0.384 2.000 1.128 1.00 0.00 C ATOM 380 C CYS A 25 -0.296 3.255 1.680 1.00 0.00 C ATOM 381 O CYS A 25 -0.320 3.470 2.893 1.00 0.00 O ATOM 382 CB CYS A 25 -0.565 0.804 1.256 1.00 0.00 C ATOM 383 SG CYS A 25 0.060 -0.736 0.505 1.00 0.00 S ATOM 0 H CYS A 25 1.674 0.843 2.317 1.00 0.00 H new ATOM 0 HA CYS A 25 0.618 2.155 0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.763 0.624 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.517 1.060 0.792 1.00 0.00 H new ATOM 388 N GLY A 26 -0.832 4.087 0.793 1.00 0.00 N ATOM 389 CA GLY A 26 -1.479 5.310 1.223 1.00 0.00 C ATOM 390 C GLY A 26 -2.701 5.674 0.391 1.00 0.00 C ATOM 391 O GLY A 26 -3.730 5.004 0.477 1.00 0.00 O ATOM 0 H GLY A 26 -0.829 3.935 -0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.777 5.207 2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.760 6.128 1.176 1.00 0.00 H new ATOM 395 N PRO A 27 -2.619 6.757 -0.407 1.00 0.00 N ATOM 396 CA PRO A 27 -3.736 7.242 -1.246 1.00 0.00 C ATOM 397 C PRO A 27 -4.086 6.322 -2.418 1.00 0.00 C ATOM 398 O PRO A 27 -3.966 6.706 -3.581 1.00 0.00 O ATOM 399 CB PRO A 27 -3.230 8.595 -1.758 1.00 0.00 C ATOM 400 CG PRO A 27 -1.746 8.485 -1.719 1.00 0.00 C ATOM 401 CD PRO A 27 -1.427 7.615 -0.536 1.00 0.00 C ATOM 0 HA PRO A 27 -4.661 7.292 -0.671 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.586 8.794 -2.769 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.583 9.413 -1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.363 8.047 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.284 9.467 -1.617 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.525 7.026 -0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.259 8.207 0.364 1.00 0.00 H new ATOM 409 N PHE A 28 -4.517 5.110 -2.086 1.00 0.00 N ATOM 410 CA PHE A 28 -4.901 4.087 -3.067 1.00 0.00 C ATOM 411 C PHE A 28 -3.686 3.623 -3.871 1.00 0.00 C ATOM 412 O PHE A 28 -3.818 2.900 -4.854 1.00 0.00 O ATOM 413 CB PHE A 28 -6.041 4.573 -4.001 1.00 0.00 C ATOM 414 CG PHE A 28 -7.382 4.705 -3.322 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.512 5.376 -2.114 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.516 4.157 -3.901 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.743 5.495 -1.500 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.750 4.274 -3.290 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.864 4.943 -2.088 1.00 0.00 C ATOM 0 H PHE A 28 -4.613 4.801 -1.119 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.290 3.233 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.763 5.539 -4.423 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -6.135 3.876 -4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.640 5.810 -1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.434 3.632 -4.841 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.829 6.020 -0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.625 3.842 -3.753 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.827 5.035 -1.609 1.00 0.00 H new ATOM 429 N VAL A 29 -2.500 4.013 -3.405 1.00 0.00 N ATOM 430 CA VAL A 29 -1.236 3.633 -4.018 1.00 0.00 C ATOM 431 C VAL A 29 -0.190 3.630 -2.921 1.00 0.00 C ATOM 432 O VAL A 29 -0.410 4.221 -1.865 1.00 0.00 O ATOM 433 CB VAL A 29 -0.770 4.594 -5.150 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.683 4.508 -6.365 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.687 6.029 -4.646 1.00 0.00 C ATOM 0 H VAL A 29 -2.393 4.607 -2.583 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.371 2.656 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 29 0.227 4.278 -5.457 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.328 5.192 -7.136 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.677 3.489 -6.753 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.698 4.781 -6.077 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.359 6.681 -5.456 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.669 6.349 -4.297 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.026 6.085 -3.824 1.00 0.00 H new ATOM 445 N CYS A 30 0.933 2.995 -3.153 1.00 0.00 N ATOM 446 CA CYS A 30 1.991 2.962 -2.160 1.00 0.00 C ATOM 447 C CYS A 30 2.915 4.162 -2.372 1.00 0.00 C ATOM 448 O CYS A 30 2.985 4.713 -3.473 1.00 0.00 O ATOM 449 CB CYS A 30 2.765 1.645 -2.267 1.00 0.00 C ATOM 450 SG CYS A 30 3.918 1.331 -0.901 1.00 0.00 S ATOM 0 H CYS A 30 1.142 2.494 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 30 1.564 3.021 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.051 0.823 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.323 1.642 -3.203 1.00 0.00 H new ATOM 455 N VAL A 31 3.614 4.582 -1.338 1.00 0.00 N ATOM 456 CA VAL A 31 4.515 5.717 -1.458 1.00 0.00 C ATOM 457 C VAL A 31 5.794 5.453 -0.683 1.00 0.00 C ATOM 458 O VAL A 31 5.784 4.549 0.172 1.00 0.00 O ATOM 459 CB VAL A 31 3.878 7.035 -0.952 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.743 7.482 -1.864 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.384 6.885 0.480 1.00 0.00 C ATOM 462 OXT VAL A 31 6.801 6.146 -0.956 1.00 0.00 O ATOM 0 H VAL A 31 3.579 4.160 -0.410 1.00 0.00 H new ATOM 0 HA VAL A 31 4.733 5.836 -2.519 1.00 0.00 H new ATOM 0 HB VAL A 31 4.650 7.804 -0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.315 8.410 -1.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.128 7.646 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.973 6.711 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.941 7.824 0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.635 6.094 0.526 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.222 6.629 1.129 1.00 0.00 H new TER 472 VAL A 31