USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 1 ALA N :NH3+ 178:sc= 1.18 (180deg=1.18) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 30:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.928 5.399 -3.013 1.00 0.00 N ATOM 2 CA ALA A 1 3.340 4.000 -3.039 1.00 0.00 C ATOM 3 C ALA A 1 4.020 3.667 -1.729 1.00 0.00 C ATOM 4 O ALA A 1 4.259 4.562 -0.916 1.00 0.00 O ATOM 5 CB ALA A 1 4.270 3.743 -4.213 1.00 0.00 C ATOM 0 H1 ALA A 1 2.489 5.649 -3.922 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.241 5.544 -2.246 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.759 6.003 -2.853 1.00 0.00 H new ATOM 0 HA ALA A 1 2.466 3.361 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.568 2.695 -4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.754 3.978 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.156 4.372 -4.120 1.00 0.00 H new ATOM 13 N CYS A 2 4.275 2.396 -1.485 1.00 0.00 N ATOM 14 CA CYS A 2 4.983 1.996 -0.285 1.00 0.00 C ATOM 15 C CYS A 2 6.460 2.244 -0.431 1.00 0.00 C ATOM 16 O CYS A 2 7.003 2.233 -1.544 1.00 0.00 O ATOM 17 CB CYS A 2 4.749 0.513 0.075 1.00 0.00 C ATOM 18 SG CYS A 2 3.282 0.138 1.125 1.00 0.00 S ATOM 0 H CYS A 2 4.004 1.627 -2.098 1.00 0.00 H new ATOM 0 HA CYS A 2 4.583 2.605 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.657 -0.052 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.637 0.143 0.587 1.00 0.00 H new ATOM 23 N LYS A 3 7.087 2.511 0.669 1.00 0.00 N ATOM 24 CA LYS A 3 8.520 2.631 0.728 1.00 0.00 C ATOM 25 C LYS A 3 9.054 1.273 1.100 1.00 0.00 C ATOM 26 O LYS A 3 10.040 0.775 0.540 1.00 0.00 O ATOM 27 CB LYS A 3 8.927 3.642 1.794 1.00 0.00 C ATOM 28 CG LYS A 3 8.509 5.070 1.514 1.00 0.00 C ATOM 29 CD LYS A 3 9.006 5.973 2.618 1.00 0.00 C ATOM 30 CE LYS A 3 8.774 7.439 2.310 1.00 0.00 C ATOM 31 NZ LYS A 3 9.394 8.304 3.334 1.00 0.00 N ATOM 0 H LYS A 3 6.620 2.655 1.564 1.00 0.00 H new ATOM 0 HA LYS A 3 8.915 2.971 -0.229 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.498 3.334 2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.011 3.612 1.907 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.913 5.396 0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.423 5.133 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.502 5.716 3.550 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.071 5.801 2.774 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.187 7.677 1.330 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.703 7.638 2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.219 9.302 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.981 8.091 4.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.419 8.129 3.362 1.00 0.00 H new ATOM 45 N GLU A 4 8.366 0.675 2.033 1.00 0.00 N ATOM 46 CA GLU A 4 8.645 -0.632 2.508 1.00 0.00 C ATOM 47 C GLU A 4 7.554 -1.527 1.978 1.00 0.00 C ATOM 48 O GLU A 4 6.380 -1.337 2.306 1.00 0.00 O ATOM 49 CB GLU A 4 8.615 -0.629 4.020 1.00 0.00 C ATOM 50 CG GLU A 4 9.568 0.374 4.648 1.00 0.00 C ATOM 51 CD GLU A 4 9.452 0.417 6.140 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.507 1.053 6.648 1.00 0.00 O ATOM 53 OE2 GLU A 4 10.311 -0.171 6.842 1.00 0.00 O ATOM 0 H GLU A 4 7.567 1.110 2.494 1.00 0.00 H new ATOM 0 HA GLU A 4 9.626 -0.976 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.601 -0.411 4.354 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.862 -1.627 4.381 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.592 0.119 4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.367 1.365 4.242 1.00 0.00 H new ATOM 60 N TYR A 5 7.933 -2.456 1.142 1.00 0.00 N ATOM 61 CA TYR A 5 7.004 -3.369 0.466 1.00 0.00 C ATOM 62 C TYR A 5 6.112 -4.083 1.466 1.00 0.00 C ATOM 63 O TYR A 5 4.890 -4.082 1.360 1.00 0.00 O ATOM 64 CB TYR A 5 7.801 -4.409 -0.331 1.00 0.00 C ATOM 65 CG TYR A 5 6.942 -5.339 -1.155 1.00 0.00 C ATOM 66 CD1 TYR A 5 6.476 -6.541 -0.632 1.00 0.00 C ATOM 67 CD2 TYR A 5 6.584 -5.009 -2.446 1.00 0.00 C ATOM 68 CE1 TYR A 5 5.678 -7.373 -1.373 1.00 0.00 C ATOM 69 CE2 TYR A 5 5.792 -5.843 -3.192 1.00 0.00 C ATOM 70 CZ TYR A 5 5.341 -7.023 -2.650 1.00 0.00 C ATOM 71 OH TYR A 5 4.533 -7.844 -3.383 1.00 0.00 O ATOM 0 H TYR A 5 8.910 -2.616 0.896 1.00 0.00 H new ATOM 0 HA TYR A 5 6.374 -2.782 -0.202 1.00 0.00 H new ATOM 0 HB2 TYR A 5 8.496 -3.891 -0.992 1.00 0.00 H new ATOM 0 HB3 TYR A 5 8.400 -5.001 0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 5 6.748 -6.823 0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.932 -4.081 -2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 5 5.318 -8.299 -0.950 1.00 0.00 H new ATOM 0 HE2 TYR A 5 5.523 -5.574 -4.203 1.00 0.00 H new ATOM 0 HH TYR A 5 3.927 -8.327 -2.783 1.00 0.00 H new ATOM 81 N TRP A 6 6.755 -4.622 2.453 1.00 0.00 N ATOM 82 CA TRP A 6 6.158 -5.445 3.504 1.00 0.00 C ATOM 83 C TRP A 6 5.145 -4.713 4.376 1.00 0.00 C ATOM 84 O TRP A 6 4.454 -5.340 5.175 1.00 0.00 O ATOM 85 CB TRP A 6 7.264 -6.047 4.362 1.00 0.00 C ATOM 86 CG TRP A 6 8.254 -5.043 4.893 1.00 0.00 C ATOM 87 CD1 TRP A 6 8.237 -4.418 6.105 1.00 0.00 C ATOM 88 CD2 TRP A 6 9.412 -4.550 4.205 1.00 0.00 C ATOM 89 NE1 TRP A 6 9.313 -3.568 6.207 1.00 0.00 N ATOM 90 CE2 TRP A 6 10.046 -3.634 5.054 1.00 0.00 C ATOM 91 CE3 TRP A 6 9.970 -4.800 2.948 1.00 0.00 C ATOM 92 CZ2 TRP A 6 11.209 -2.969 4.687 1.00 0.00 C ATOM 93 CZ3 TRP A 6 11.117 -4.139 2.589 1.00 0.00 C ATOM 94 CH2 TRP A 6 11.724 -3.235 3.455 1.00 0.00 C ATOM 0 H TRP A 6 7.761 -4.505 2.570 1.00 0.00 H new ATOM 0 HA TRP A 6 5.591 -6.228 3.001 1.00 0.00 H new ATOM 0 HB2 TRP A 6 6.810 -6.572 5.203 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.800 -6.791 3.773 1.00 0.00 H new ATOM 0 HD1 TRP A 6 7.490 -4.568 6.870 1.00 0.00 H new ATOM 0 HE1 TRP A 6 9.530 -2.982 7.013 1.00 0.00 H new ATOM 0 HE3 TRP A 6 9.506 -5.502 2.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 11.687 -2.267 5.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.556 -4.323 1.619 1.00 0.00 H new ATOM 0 HH2 TRP A 6 12.627 -2.731 3.142 1.00 0.00 H new ATOM 105 N GLU A 7 5.067 -3.419 4.232 1.00 0.00 N ATOM 106 CA GLU A 7 4.133 -2.615 5.003 1.00 0.00 C ATOM 107 C GLU A 7 2.690 -2.975 4.654 1.00 0.00 C ATOM 108 O GLU A 7 1.893 -3.358 5.516 1.00 0.00 O ATOM 109 CB GLU A 7 4.386 -1.121 4.769 1.00 0.00 C ATOM 110 CG GLU A 7 3.529 -0.196 5.618 1.00 0.00 C ATOM 111 CD GLU A 7 3.855 -0.277 7.089 1.00 0.00 C ATOM 112 OE1 GLU A 7 4.574 0.616 7.594 1.00 0.00 O ATOM 113 OE2 GLU A 7 3.407 -1.218 7.767 1.00 0.00 O ATOM 0 H GLU A 7 5.643 -2.885 3.582 1.00 0.00 H new ATOM 0 HA GLU A 7 4.292 -2.830 6.060 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.436 -0.908 4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.209 -0.896 3.717 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.664 0.830 5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.478 -0.445 5.470 1.00 0.00 H new ATOM 120 N CYS A 8 2.382 -2.866 3.411 1.00 0.00 N ATOM 121 CA CYS A 8 1.061 -3.117 2.935 1.00 0.00 C ATOM 122 C CYS A 8 1.020 -4.256 1.919 1.00 0.00 C ATOM 123 O CYS A 8 -0.011 -4.942 1.772 1.00 0.00 O ATOM 124 CB CYS A 8 0.537 -1.849 2.304 1.00 0.00 C ATOM 125 SG CYS A 8 0.485 -0.404 3.422 1.00 0.00 S ATOM 0 H CYS A 8 3.045 -2.597 2.684 1.00 0.00 H new ATOM 0 HA CYS A 8 0.440 -3.420 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.160 -1.603 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.468 -2.036 1.927 1.00 0.00 H new ATOM 130 N GLY A 9 2.130 -4.478 1.241 1.00 0.00 N ATOM 131 CA GLY A 9 2.170 -5.451 0.174 1.00 0.00 C ATOM 132 C GLY A 9 1.678 -4.840 -1.128 1.00 0.00 C ATOM 133 O GLY A 9 0.873 -3.888 -1.115 1.00 0.00 O ATOM 0 H GLY A 9 3.013 -3.997 1.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.189 -5.818 0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.552 -6.310 0.435 1.00 0.00 H new ATOM 137 N ALA A 10 2.140 -5.349 -2.248 1.00 0.00 N ATOM 138 CA ALA A 10 1.725 -4.802 -3.515 1.00 0.00 C ATOM 139 C ALA A 10 0.414 -5.417 -3.957 1.00 0.00 C ATOM 140 O ALA A 10 0.376 -6.488 -4.574 1.00 0.00 O ATOM 141 CB ALA A 10 2.795 -4.968 -4.568 1.00 0.00 C ATOM 0 H ALA A 10 2.794 -6.130 -2.306 1.00 0.00 H new ATOM 0 HA ALA A 10 1.569 -3.731 -3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.447 -4.544 -5.510 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.701 -4.452 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.010 -6.028 -4.704 1.00 0.00 H new ATOM 147 N PHE A 11 -0.633 -4.731 -3.608 1.00 0.00 N ATOM 148 CA PHE A 11 -2.009 -5.080 -3.895 1.00 0.00 C ATOM 149 C PHE A 11 -2.810 -3.898 -3.443 1.00 0.00 C ATOM 150 O PHE A 11 -3.684 -3.397 -4.145 1.00 0.00 O ATOM 151 CB PHE A 11 -2.438 -6.355 -3.134 1.00 0.00 C ATOM 152 CG PHE A 11 -3.866 -6.777 -3.380 1.00 0.00 C ATOM 153 CD1 PHE A 11 -4.241 -7.332 -4.592 1.00 0.00 C ATOM 154 CD2 PHE A 11 -4.827 -6.627 -2.391 1.00 0.00 C ATOM 155 CE1 PHE A 11 -5.548 -7.726 -4.813 1.00 0.00 C ATOM 156 CE2 PHE A 11 -6.132 -7.017 -2.608 1.00 0.00 C ATOM 157 CZ PHE A 11 -6.493 -7.568 -3.820 1.00 0.00 C ATOM 0 H PHE A 11 -0.554 -3.860 -3.084 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.156 -5.299 -4.953 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.776 -7.173 -3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.300 -6.190 -2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.505 -7.458 -5.373 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.550 -6.199 -1.439 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.829 -8.157 -5.762 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.870 -6.891 -1.830 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.514 -7.875 -3.991 1.00 0.00 H new ATOM 167 N LEU A 12 -2.461 -3.430 -2.262 1.00 0.00 N ATOM 168 CA LEU A 12 -2.992 -2.200 -1.746 1.00 0.00 C ATOM 169 C LEU A 12 -2.096 -1.099 -2.255 1.00 0.00 C ATOM 170 O LEU A 12 -0.966 -1.370 -2.728 1.00 0.00 O ATOM 171 CB LEU A 12 -2.979 -2.141 -0.186 1.00 0.00 C ATOM 172 CG LEU A 12 -3.842 -3.138 0.620 1.00 0.00 C ATOM 173 CD1 LEU A 12 -5.283 -3.142 0.146 1.00 0.00 C ATOM 174 CD2 LEU A 12 -3.252 -4.539 0.623 1.00 0.00 C ATOM 0 H LEU A 12 -1.802 -3.896 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.029 -2.105 -2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.946 -2.268 0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.283 -1.136 0.105 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.838 -2.791 1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.858 -3.855 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.708 -2.145 0.266 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.319 -3.428 -0.905 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.894 -5.203 1.202 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.180 -4.906 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.258 -4.514 1.070 1.00 0.00 H new ATOM 186 N PHE A 13 -2.562 0.098 -2.204 1.00 0.00 N ATOM 187 CA PHE A 13 -1.727 1.215 -2.513 1.00 0.00 C ATOM 188 C PHE A 13 -1.250 1.773 -1.211 1.00 0.00 C ATOM 189 O PHE A 13 -1.753 1.376 -0.159 1.00 0.00 O ATOM 190 CB PHE A 13 -2.451 2.262 -3.350 1.00 0.00 C ATOM 191 CG PHE A 13 -2.830 1.769 -4.704 1.00 0.00 C ATOM 192 CD1 PHE A 13 -1.854 1.499 -5.649 1.00 0.00 C ATOM 193 CD2 PHE A 13 -4.154 1.584 -5.044 1.00 0.00 C ATOM 194 CE1 PHE A 13 -2.193 1.053 -6.905 1.00 0.00 C ATOM 195 CE2 PHE A 13 -4.500 1.139 -6.296 1.00 0.00 C ATOM 196 CZ PHE A 13 -3.516 0.873 -7.231 1.00 0.00 C ATOM 0 H PHE A 13 -3.521 0.335 -1.950 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.883 0.898 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.349 2.583 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.813 3.139 -3.455 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.814 1.641 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.926 1.791 -4.318 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.422 0.845 -7.633 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.540 0.997 -6.551 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.787 0.524 -8.216 1.00 0.00 H new ATOM 206 N CYS A 14 -0.305 2.653 -1.228 1.00 0.00 N ATOM 207 CA CYS A 14 0.206 3.131 0.022 1.00 0.00 C ATOM 208 C CYS A 14 0.431 4.602 -0.039 1.00 0.00 C ATOM 209 O CYS A 14 1.234 5.085 -0.834 1.00 0.00 O ATOM 210 CB CYS A 14 1.526 2.481 0.373 1.00 0.00 C ATOM 211 SG CYS A 14 1.646 0.690 0.067 1.00 0.00 S ATOM 0 H CYS A 14 0.122 3.049 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.536 2.881 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.314 2.979 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.727 2.663 1.429 1.00 0.00 H new ATOM 216 N ILE A 15 -0.220 5.300 0.806 1.00 0.00 N ATOM 217 CA ILE A 15 -0.047 6.693 0.890 1.00 0.00 C ATOM 218 C ILE A 15 0.905 6.982 2.019 1.00 0.00 C ATOM 219 O ILE A 15 0.550 7.011 3.204 1.00 0.00 O ATOM 220 CB ILE A 15 -1.374 7.506 0.972 1.00 0.00 C ATOM 221 CG1 ILE A 15 -1.072 9.010 1.083 1.00 0.00 C ATOM 222 CG2 ILE A 15 -2.296 7.025 2.097 1.00 0.00 C ATOM 223 CD1 ILE A 15 -2.296 9.887 1.147 1.00 0.00 C ATOM 0 H ILE A 15 -0.896 4.916 1.466 1.00 0.00 H new ATOM 0 HA ILE A 15 0.385 7.042 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.922 7.331 0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.469 9.182 1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.468 9.311 0.227 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.204 7.628 2.106 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.556 5.979 1.932 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.785 7.125 3.054 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.992 10.931 1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.891 9.748 0.244 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.892 9.617 2.019 1.00 0.00 H new ATOM 235 N GLU A 16 2.144 7.049 1.622 1.00 0.00 N ATOM 236 CA GLU A 16 3.294 7.324 2.462 1.00 0.00 C ATOM 237 C GLU A 16 3.460 6.280 3.569 1.00 0.00 C ATOM 238 O GLU A 16 4.039 6.547 4.619 1.00 0.00 O ATOM 239 CB GLU A 16 3.173 8.709 3.035 1.00 0.00 C ATOM 240 CG GLU A 16 2.921 9.794 1.986 1.00 0.00 C ATOM 241 CD GLU A 16 3.769 9.628 0.746 1.00 0.00 C ATOM 242 OE1 GLU A 16 4.935 10.036 0.742 1.00 0.00 O ATOM 243 OE2 GLU A 16 3.273 9.072 -0.250 1.00 0.00 O ATOM 0 H GLU A 16 2.402 6.906 0.646 1.00 0.00 H new ATOM 0 HA GLU A 16 4.191 7.266 1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.359 8.722 3.760 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.087 8.948 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.868 9.780 1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.120 10.771 2.427 1.00 0.00 H new ATOM 250 N GLY A 17 2.996 5.091 3.295 1.00 0.00 N ATOM 251 CA GLY A 17 3.098 4.014 4.244 1.00 0.00 C ATOM 252 C GLY A 17 1.754 3.580 4.768 1.00 0.00 C ATOM 253 O GLY A 17 1.630 2.508 5.355 1.00 0.00 O ATOM 0 H GLY A 17 2.541 4.842 2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.593 3.164 3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.726 4.327 5.078 1.00 0.00 H new ATOM 257 N ILE A 18 0.745 4.399 4.575 1.00 0.00 N ATOM 258 CA ILE A 18 -0.607 4.026 4.982 1.00 0.00 C ATOM 259 C ILE A 18 -1.242 3.243 3.835 1.00 0.00 C ATOM 260 O ILE A 18 -1.132 3.654 2.688 1.00 0.00 O ATOM 261 CB ILE A 18 -1.465 5.282 5.321 1.00 0.00 C ATOM 262 CG1 ILE A 18 -0.810 6.115 6.448 1.00 0.00 C ATOM 263 CG2 ILE A 18 -2.902 4.908 5.684 1.00 0.00 C ATOM 264 CD1 ILE A 18 -0.592 5.361 7.754 1.00 0.00 C ATOM 0 H ILE A 18 0.824 5.320 4.144 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.562 3.416 5.885 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.506 5.897 4.422 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.152 6.487 6.094 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.435 6.986 6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.466 5.812 5.913 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.367 4.393 4.843 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.898 4.252 6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.129 6.024 8.484 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.551 5.013 8.137 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.060 4.506 7.576 1.00 0.00 H new ATOM 276 N CYS A 19 -1.867 2.135 4.126 1.00 0.00 N ATOM 277 CA CYS A 19 -2.410 1.291 3.083 1.00 0.00 C ATOM 278 C CYS A 19 -3.764 1.820 2.624 1.00 0.00 C ATOM 279 O CYS A 19 -4.645 2.124 3.445 1.00 0.00 O ATOM 280 CB CYS A 19 -2.552 -0.154 3.576 1.00 0.00 C ATOM 281 SG CYS A 19 -1.139 -0.749 4.581 1.00 0.00 S ATOM 0 H CYS A 19 -2.016 1.791 5.075 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.720 1.305 2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.464 -0.236 4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.671 -0.810 2.714 1.00 0.00 H new ATOM 286 N VAL A 20 -3.918 1.930 1.333 1.00 0.00 N ATOM 287 CA VAL A 20 -5.134 2.396 0.724 1.00 0.00 C ATOM 288 C VAL A 20 -5.906 1.172 0.252 1.00 0.00 C ATOM 289 O VAL A 20 -5.359 0.350 -0.507 1.00 0.00 O ATOM 290 CB VAL A 20 -4.836 3.312 -0.498 1.00 0.00 C ATOM 291 CG1 VAL A 20 -6.120 3.840 -1.132 1.00 0.00 C ATOM 292 CG2 VAL A 20 -3.919 4.462 -0.110 1.00 0.00 C ATOM 0 H VAL A 20 -3.188 1.694 0.661 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.705 2.977 1.448 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.324 2.701 -1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.871 4.476 -1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -6.729 3.002 -1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.677 4.420 -0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.728 5.086 -0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.395 5.061 0.666 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.976 4.065 0.265 1.00 0.00 H new ATOM 302 N PRO A 21 -7.162 1.017 0.717 1.00 0.00 N ATOM 303 CA PRO A 21 -8.002 -0.145 0.410 1.00 0.00 C ATOM 304 C PRO A 21 -8.194 -0.395 -1.086 1.00 0.00 C ATOM 305 O PRO A 21 -8.454 0.537 -1.870 1.00 0.00 O ATOM 306 CB PRO A 21 -9.348 0.194 1.048 1.00 0.00 C ATOM 307 CG PRO A 21 -9.041 1.202 2.093 1.00 0.00 C ATOM 308 CD PRO A 21 -7.864 1.976 1.597 1.00 0.00 C ATOM 0 HA PRO A 21 -7.537 -1.056 0.786 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.044 0.592 0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.813 -0.692 1.480 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.894 1.858 2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.816 0.720 3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.172 2.868 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.227 2.307 2.417 1.00 0.00 H new ATOM 316 N MET A 22 -8.061 -1.642 -1.459 1.00 0.00 N ATOM 317 CA MET A 22 -8.270 -2.105 -2.787 1.00 0.00 C ATOM 318 C MET A 22 -9.740 -2.295 -3.024 1.00 0.00 C ATOM 319 O MET A 22 -10.493 -2.687 -2.122 1.00 0.00 O ATOM 320 CB MET A 22 -7.506 -3.414 -3.024 1.00 0.00 C ATOM 321 CG MET A 22 -7.840 -4.183 -4.308 1.00 0.00 C ATOM 322 SD MET A 22 -7.492 -3.262 -5.811 1.00 0.00 S ATOM 323 CE MET A 22 -7.959 -4.465 -7.058 1.00 0.00 C ATOM 0 H MET A 22 -7.793 -2.384 -0.812 1.00 0.00 H new ATOM 0 HA MET A 22 -7.891 -1.364 -3.491 1.00 0.00 H new ATOM 0 HB2 MET A 22 -6.439 -3.189 -3.030 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.689 -4.073 -2.175 1.00 0.00 H new ATOM 0 HG2 MET A 22 -7.272 -5.113 -4.322 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.896 -4.454 -4.295 1.00 0.00 H new ATOM 0 HE1 MET A 22 -7.800 -4.041 -8.050 1.00 0.00 H new ATOM 0 HE2 MET A 22 -7.350 -5.362 -6.945 1.00 0.00 H new ATOM 0 HE3 MET A 22 -9.011 -4.724 -6.938 1.00 0.00 H new ATOM 333 N ILE A 23 -10.141 -2.021 -4.206 1.00 0.00 N ATOM 334 CA ILE A 23 -11.525 -2.138 -4.583 1.00 0.00 C ATOM 335 C ILE A 23 -11.660 -3.116 -5.739 1.00 0.00 C ATOM 336 O ILE A 23 -11.568 -2.737 -6.915 1.00 0.00 O ATOM 337 CB ILE A 23 -12.161 -0.757 -4.935 1.00 0.00 C ATOM 338 CG1 ILE A 23 -11.967 0.231 -3.763 1.00 0.00 C ATOM 339 CG2 ILE A 23 -13.654 -0.927 -5.240 1.00 0.00 C ATOM 340 CD1 ILE A 23 -12.465 1.634 -4.034 1.00 0.00 C ATOM 0 H ILE A 23 -9.526 -1.706 -4.956 1.00 0.00 H new ATOM 0 HA ILE A 23 -12.077 -2.521 -3.724 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.665 -0.356 -5.819 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.482 -0.160 -2.886 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.906 0.277 -3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -14.088 0.042 -5.484 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -13.778 -1.604 -6.086 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -14.159 -1.341 -4.367 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -12.288 2.258 -3.158 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.933 2.050 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.533 1.606 -4.250 1.00 0.00 H new HETATM 352 N NH2 A 24 -11.825 -4.376 -5.416 1.00 0.00 N TER 355 NH2 A 24