USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 1 GLY N :NH3+ -105:sc= 0.0982 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.862 K(o=-0.86,f=-4.1!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.332 -15.007 -0.547 1.00 0.00 N ATOM 2 CA GLY A 1 12.690 -14.025 -1.610 1.00 0.00 C ATOM 3 C GLY A 1 12.278 -12.624 -1.173 1.00 0.00 C ATOM 4 O GLY A 1 11.405 -12.462 -0.321 1.00 0.00 O ATOM 0 H1 GLY A 1 13.192 -15.299 -0.040 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.668 -14.568 0.122 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.886 -15.840 -0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.763 -14.056 -1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.192 -14.287 -2.543 1.00 0.00 H new ATOM 10 N ALA A 2 12.914 -11.617 -1.760 1.00 0.00 N ATOM 11 CA ALA A 2 12.606 -10.233 -1.423 1.00 0.00 C ATOM 12 C ALA A 2 11.169 -9.893 -1.812 1.00 0.00 C ATOM 13 O ALA A 2 10.671 -10.349 -2.839 1.00 0.00 O ATOM 14 CB ALA A 2 13.570 -9.291 -2.147 1.00 0.00 C ATOM 0 H ALA A 2 13.641 -11.731 -2.466 1.00 0.00 H new ATOM 0 HA ALA A 2 12.718 -10.108 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.332 -8.259 -1.889 1.00 0.00 H new ATOM 0 HB2 ALA A 2 14.593 -9.514 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.472 -9.428 -3.224 1.00 0.00 H new ATOM 20 N MET A 3 10.513 -9.089 -0.983 1.00 0.00 N ATOM 21 CA MET A 3 9.135 -8.695 -1.250 1.00 0.00 C ATOM 22 C MET A 3 9.054 -7.208 -1.585 1.00 0.00 C ATOM 23 O MET A 3 9.552 -6.367 -0.837 1.00 0.00 O ATOM 24 CB MET A 3 8.260 -8.992 -0.033 1.00 0.00 C ATOM 25 CG MET A 3 6.821 -8.564 -0.320 1.00 0.00 C ATOM 26 SD MET A 3 5.770 -8.995 1.088 1.00 0.00 S ATOM 27 CE MET A 3 4.221 -8.338 0.419 1.00 0.00 C ATOM 0 H MET A 3 10.909 -8.700 -0.127 1.00 0.00 H new ATOM 0 HA MET A 3 8.776 -9.268 -2.105 1.00 0.00 H new ATOM 0 HB2 MET A 3 8.294 -10.056 0.201 1.00 0.00 H new ATOM 0 HB3 MET A 3 8.641 -8.461 0.840 1.00 0.00 H new ATOM 0 HG2 MET A 3 6.780 -7.490 -0.503 1.00 0.00 H new ATOM 0 HG3 MET A 3 6.457 -9.055 -1.222 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.417 -8.499 1.137 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.330 -7.270 0.230 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.982 -8.849 -0.514 1.00 0.00 H new ATOM 37 N GLY A 4 8.424 -6.893 -2.711 1.00 0.00 N ATOM 38 CA GLY A 4 8.284 -5.504 -3.132 1.00 0.00 C ATOM 39 C GLY A 4 7.125 -4.830 -2.403 1.00 0.00 C ATOM 40 O GLY A 4 6.421 -5.465 -1.617 1.00 0.00 O ATOM 0 H GLY A 4 8.005 -7.574 -3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.209 -4.964 -2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.117 -5.461 -4.208 1.00 0.00 H new ATOM 44 N ASN A 5 6.930 -3.544 -2.670 1.00 0.00 N ATOM 45 CA ASN A 5 5.850 -2.800 -2.033 1.00 0.00 C ATOM 46 C ASN A 5 5.436 -1.602 -2.883 1.00 0.00 C ATOM 47 O ASN A 5 6.026 -1.336 -3.930 1.00 0.00 O ATOM 48 CB ASN A 5 6.287 -2.326 -0.642 1.00 0.00 C ATOM 49 CG ASN A 5 7.516 -1.427 -0.747 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.865 -0.964 -1.834 1.00 0.00 O ATOM 51 ND2 ASN A 5 8.201 -1.150 0.329 1.00 0.00 N ATOM 0 H ASN A 5 7.500 -2.999 -3.317 1.00 0.00 H new ATOM 0 HA ASN A 5 4.991 -3.464 -1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.472 -1.784 -0.163 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.511 -3.186 -0.012 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.024 -0.551 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.913 -1.533 1.230 1.00 0.00 H new ATOM 58 N VAL A 6 4.419 -0.883 -2.422 1.00 0.00 N ATOM 59 CA VAL A 6 3.930 0.286 -3.141 1.00 0.00 C ATOM 60 C VAL A 6 3.895 1.488 -2.202 1.00 0.00 C ATOM 61 O VAL A 6 3.529 1.368 -1.040 1.00 0.00 O ATOM 62 CB VAL A 6 2.521 0.027 -3.677 1.00 0.00 C ATOM 63 CG1 VAL A 6 2.054 1.231 -4.498 1.00 0.00 C ATOM 64 CG2 VAL A 6 2.523 -1.230 -4.552 1.00 0.00 C ATOM 0 H VAL A 6 3.919 -1.088 -1.557 1.00 0.00 H new ATOM 0 HA VAL A 6 4.600 0.489 -3.976 1.00 0.00 H new ATOM 0 HB VAL A 6 1.839 -0.123 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.050 1.044 -4.879 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.043 2.120 -3.867 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.736 1.388 -5.334 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.517 -1.411 -4.932 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.207 -1.090 -5.389 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.846 -2.086 -3.959 1.00 0.00 H new ATOM 74 N ASN A 7 4.292 2.646 -2.694 1.00 0.00 N ATOM 75 CA ASN A 7 4.287 3.833 -1.850 1.00 0.00 C ATOM 76 C ASN A 7 3.264 4.847 -2.342 1.00 0.00 C ATOM 77 O ASN A 7 3.463 5.499 -3.368 1.00 0.00 O ATOM 78 CB ASN A 7 5.673 4.469 -1.828 1.00 0.00 C ATOM 79 CG ASN A 7 6.701 3.458 -1.331 1.00 0.00 C ATOM 80 OD1 ASN A 7 6.476 2.789 -0.322 1.00 0.00 O ATOM 81 ND2 ASN A 7 7.822 3.305 -1.981 1.00 0.00 N ATOM 0 H ASN A 7 4.615 2.793 -3.650 1.00 0.00 H new ATOM 0 HA ASN A 7 4.014 3.528 -0.840 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.941 4.812 -2.827 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.670 5.346 -1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.513 2.630 -1.653 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.007 3.860 -2.817 1.00 0.00 H new ATOM 88 N CYS A 8 2.178 4.991 -1.588 1.00 0.00 N ATOM 89 CA CYS A 8 1.143 5.949 -1.939 1.00 0.00 C ATOM 90 C CYS A 8 1.492 7.285 -1.300 1.00 0.00 C ATOM 91 O CYS A 8 2.137 7.323 -0.253 1.00 0.00 O ATOM 92 CB CYS A 8 -0.235 5.468 -1.460 1.00 0.00 C ATOM 93 SG CYS A 8 -1.516 6.512 -2.202 1.00 0.00 S ATOM 0 H CYS A 8 1.995 4.459 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 8 1.093 6.054 -3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.389 4.426 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.293 5.516 -0.373 1.00 0.00 H new ATOM 98 N GLY A 9 1.098 8.378 -1.935 1.00 0.00 N ATOM 99 CA GLY A 9 1.426 9.695 -1.407 1.00 0.00 C ATOM 100 C GLY A 9 0.872 9.874 0.002 1.00 0.00 C ATOM 101 O GLY A 9 1.546 10.423 0.875 1.00 0.00 O ATOM 0 H GLY A 9 0.560 8.382 -2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.508 9.827 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.018 10.465 -2.062 1.00 0.00 H new ATOM 105 N GLY A 10 -0.352 9.412 0.222 1.00 0.00 N ATOM 106 CA GLY A 10 -0.970 9.535 1.536 1.00 0.00 C ATOM 107 C GLY A 10 -0.316 8.611 2.565 1.00 0.00 C ATOM 108 O GLY A 10 -0.109 9.002 3.712 1.00 0.00 O ATOM 0 H GLY A 10 -0.931 8.954 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.895 10.568 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.032 9.300 1.461 1.00 0.00 H new ATOM 112 N VAL A 11 -0.009 7.381 2.157 1.00 0.00 N ATOM 113 CA VAL A 11 0.598 6.417 3.076 1.00 0.00 C ATOM 114 C VAL A 11 1.460 5.387 2.359 1.00 0.00 C ATOM 115 O VAL A 11 1.248 5.092 1.188 1.00 0.00 O ATOM 116 CB VAL A 11 -0.491 5.622 3.789 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.001 6.378 5.010 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.654 5.384 2.825 1.00 0.00 C ATOM 0 H VAL A 11 -0.167 7.031 1.212 1.00 0.00 H new ATOM 0 HA VAL A 11 1.209 7.003 3.762 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.070 4.671 4.116 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.777 5.792 5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.177 6.546 5.704 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.414 7.337 4.698 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.435 4.816 3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.057 6.342 2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.300 4.824 1.959 1.00 0.00 H new ATOM 128 N PRO A 12 2.357 4.755 3.070 1.00 0.00 N ATOM 129 CA PRO A 12 3.159 3.658 2.501 1.00 0.00 C ATOM 130 C PRO A 12 2.308 2.401 2.570 1.00 0.00 C ATOM 131 O PRO A 12 1.824 2.043 3.644 1.00 0.00 O ATOM 132 CB PRO A 12 4.362 3.574 3.432 1.00 0.00 C ATOM 133 CG PRO A 12 3.847 4.030 4.759 1.00 0.00 C ATOM 134 CD PRO A 12 2.706 5.011 4.475 1.00 0.00 C ATOM 0 HA PRO A 12 3.472 3.795 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.751 2.557 3.486 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.177 4.209 3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.492 3.184 5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.637 4.511 5.336 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.856 4.837 5.135 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.021 6.044 4.626 1.00 0.00 H new ATOM 142 N CYS A 13 2.071 1.769 1.439 1.00 0.00 N ATOM 143 CA CYS A 13 1.204 0.590 1.432 1.00 0.00 C ATOM 144 C CYS A 13 1.792 -0.552 0.599 1.00 0.00 C ATOM 145 O CYS A 13 2.039 -0.408 -0.591 1.00 0.00 O ATOM 146 CB CYS A 13 -0.161 0.999 0.874 1.00 0.00 C ATOM 147 SG CYS A 13 -1.345 -0.340 1.138 1.00 0.00 S ATOM 0 H CYS A 13 2.451 2.036 0.531 1.00 0.00 H new ATOM 0 HA CYS A 13 1.109 0.221 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.509 1.908 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.079 1.222 -0.190 1.00 0.00 H new ATOM 152 N LYS A 14 2.004 -1.700 1.228 1.00 0.00 N ATOM 153 CA LYS A 14 2.570 -2.837 0.513 1.00 0.00 C ATOM 154 C LYS A 14 1.677 -3.242 -0.658 1.00 0.00 C ATOM 155 O LYS A 14 2.168 -3.533 -1.748 1.00 0.00 O ATOM 156 CB LYS A 14 2.731 -4.024 1.465 1.00 0.00 C ATOM 157 CG LYS A 14 3.846 -3.724 2.468 1.00 0.00 C ATOM 158 CD LYS A 14 4.001 -4.908 3.427 1.00 0.00 C ATOM 159 CE LYS A 14 5.120 -4.611 4.426 1.00 0.00 C ATOM 160 NZ LYS A 14 5.265 -5.759 5.364 1.00 0.00 N ATOM 0 H LYS A 14 1.798 -1.868 2.213 1.00 0.00 H new ATOM 0 HA LYS A 14 3.545 -2.544 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.795 -4.212 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.967 -4.927 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.784 -3.543 1.942 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.613 -2.818 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.065 -5.087 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.229 -5.815 2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.058 -4.439 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.895 -3.700 4.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.026 -5.558 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.372 -5.903 5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.499 -6.619 4.827 1.00 0.00 H new ATOM 174 N PHE A 15 0.369 -3.248 -0.438 1.00 0.00 N ATOM 175 CA PHE A 15 -0.565 -3.607 -1.499 1.00 0.00 C ATOM 176 C PHE A 15 -2.006 -3.367 -1.061 1.00 0.00 C ATOM 177 O PHE A 15 -2.412 -3.781 0.026 1.00 0.00 O ATOM 178 CB PHE A 15 -0.372 -5.070 -1.894 1.00 0.00 C ATOM 179 CG PHE A 15 -1.391 -5.449 -2.943 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.197 -5.064 -4.275 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.525 -6.186 -2.585 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.137 -5.418 -5.249 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.467 -6.540 -3.560 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.273 -6.155 -4.892 1.00 0.00 C ATOM 0 H PHE A 15 -0.066 -3.012 0.454 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.362 -2.974 -2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.636 -5.223 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.480 -5.711 -1.019 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.322 -4.494 -4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.674 -6.482 -1.557 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.986 -5.123 -6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.342 -7.110 -3.284 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.999 -6.426 -5.644 1.00 0.00 H new ATOM 194 N GLY A 16 -2.774 -2.696 -1.912 1.00 0.00 N ATOM 195 CA GLY A 16 -4.169 -2.403 -1.604 1.00 0.00 C ATOM 196 C GLY A 16 -4.653 -1.195 -2.398 1.00 0.00 C ATOM 197 O GLY A 16 -3.991 -0.753 -3.337 1.00 0.00 O ATOM 0 H GLY A 16 -2.457 -2.346 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.788 -3.269 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.279 -2.211 -0.537 1.00 0.00 H new ATOM 201 N CYS A 17 -5.806 -0.660 -2.012 1.00 0.00 N ATOM 202 CA CYS A 17 -6.359 0.503 -2.693 1.00 0.00 C ATOM 203 C CYS A 17 -6.041 1.764 -1.899 1.00 0.00 C ATOM 204 O CYS A 17 -6.297 1.826 -0.699 1.00 0.00 O ATOM 205 CB CYS A 17 -7.875 0.355 -2.824 1.00 0.00 C ATOM 206 SG CYS A 17 -8.259 -1.144 -3.764 1.00 0.00 S ATOM 0 H CYS A 17 -6.371 -1.010 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.915 0.577 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.332 0.304 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.294 1.228 -3.325 1.00 0.00 H new ATOM 211 N CYS A 18 -5.481 2.766 -2.565 1.00 0.00 N ATOM 212 CA CYS A 18 -5.135 4.006 -1.884 1.00 0.00 C ATOM 213 C CYS A 18 -6.133 5.107 -2.232 1.00 0.00 C ATOM 214 O CYS A 18 -6.158 5.606 -3.357 1.00 0.00 O ATOM 215 CB CYS A 18 -3.722 4.442 -2.286 1.00 0.00 C ATOM 216 SG CYS A 18 -3.239 5.904 -1.336 1.00 0.00 S ATOM 0 H CYS A 18 -5.260 2.746 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.169 3.833 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.016 3.631 -2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.689 4.663 -3.353 1.00 0.00 H new ATOM 221 N ARG A 19 -6.949 5.480 -1.250 1.00 0.00 N ATOM 222 CA ARG A 19 -7.948 6.525 -1.442 1.00 0.00 C ATOM 223 C ARG A 19 -8.010 7.426 -0.211 1.00 0.00 C ATOM 224 O ARG A 19 -7.737 6.982 0.903 1.00 0.00 O ATOM 225 CB ARG A 19 -9.321 5.898 -1.689 1.00 0.00 C ATOM 226 CG ARG A 19 -9.289 5.092 -2.990 1.00 0.00 C ATOM 227 CD ARG A 19 -10.629 4.380 -3.182 1.00 0.00 C ATOM 228 NE ARG A 19 -11.694 5.358 -3.385 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.977 4.994 -3.451 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.324 3.736 -3.335 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.895 5.902 -3.631 1.00 0.00 N ATOM 0 H ARG A 19 -6.938 5.074 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.665 7.123 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.592 5.251 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.082 6.676 -1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.092 5.752 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.479 4.363 -2.959 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.573 3.709 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.851 3.765 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.452 6.344 -3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.610 3.021 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.308 3.471 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.631 6.883 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.877 5.631 -3.682 1.00 0.00 H new ATOM 245 N GLU A 20 -8.369 8.689 -0.419 1.00 0.00 N ATOM 246 CA GLU A 20 -8.463 9.636 0.688 1.00 0.00 C ATOM 247 C GLU A 20 -7.182 9.614 1.516 1.00 0.00 C ATOM 248 O GLU A 20 -7.221 9.675 2.745 1.00 0.00 O ATOM 249 CB GLU A 20 -9.657 9.285 1.578 1.00 0.00 C ATOM 250 CG GLU A 20 -10.952 9.468 0.787 1.00 0.00 C ATOM 251 CD GLU A 20 -12.151 9.088 1.649 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.936 8.598 2.745 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.266 9.290 1.199 1.00 0.00 O ATOM 0 H GLU A 20 -8.598 9.078 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.602 10.636 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.574 8.256 1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.665 9.922 2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.044 10.503 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.929 8.850 -0.111 1.00 0.00 H new ATOM 260 N ASP A 21 -6.049 9.526 0.831 1.00 0.00 N ATOM 261 CA ASP A 21 -4.755 9.495 1.503 1.00 0.00 C ATOM 262 C ASP A 21 -4.708 8.368 2.533 1.00 0.00 C ATOM 263 O ASP A 21 -4.102 8.510 3.596 1.00 0.00 O ATOM 264 CB ASP A 21 -4.495 10.834 2.196 1.00 0.00 C ATOM 265 CG ASP A 21 -4.280 11.926 1.153 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.060 11.586 0.002 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.337 13.087 1.522 1.00 0.00 O ATOM 0 H ASP A 21 -5.999 9.475 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.983 9.317 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.339 11.092 2.836 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.619 10.756 2.839 1.00 0.00 H new ATOM 272 N ARG A 22 -5.349 7.251 2.205 1.00 0.00 N ATOM 273 CA ARG A 22 -5.374 6.096 3.096 1.00 0.00 C ATOM 274 C ARG A 22 -5.405 4.806 2.283 1.00 0.00 C ATOM 275 O ARG A 22 -6.171 4.689 1.327 1.00 0.00 O ATOM 276 CB ARG A 22 -6.603 6.160 4.005 1.00 0.00 C ATOM 277 CG ARG A 22 -6.596 4.963 4.959 1.00 0.00 C ATOM 278 CD ARG A 22 -7.735 5.107 5.970 1.00 0.00 C ATOM 279 NE ARG A 22 -7.492 6.249 6.847 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.376 6.629 7.772 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.504 5.984 7.923 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.110 7.652 8.539 1.00 0.00 N ATOM 0 H ARG A 22 -5.857 7.121 1.330 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.473 6.110 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.601 7.091 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.513 6.155 3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.710 4.036 4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.640 4.905 5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.682 5.237 5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.822 4.196 6.563 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.621 6.771 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.716 5.181 7.330 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.172 6.284 8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.230 8.156 8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.782 7.947 9.247 1.00 0.00 H new ATOM 296 N CYS A 23 -4.580 3.835 2.662 1.00 0.00 N ATOM 297 CA CYS A 23 -4.549 2.569 1.939 1.00 0.00 C ATOM 298 C CYS A 23 -5.344 1.498 2.677 1.00 0.00 C ATOM 299 O CYS A 23 -5.073 1.192 3.838 1.00 0.00 O ATOM 300 CB CYS A 23 -3.109 2.088 1.746 1.00 0.00 C ATOM 301 SG CYS A 23 -3.150 0.518 0.837 1.00 0.00 S ATOM 0 H CYS A 23 -3.936 3.897 3.450 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.004 2.739 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.531 2.830 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.620 1.955 2.711 1.00 0.00 H new ATOM 306 N ARG A 24 -6.328 0.928 1.985 1.00 0.00 N ATOM 307 CA ARG A 24 -7.163 -0.116 2.565 1.00 0.00 C ATOM 308 C ARG A 24 -7.081 -1.384 1.726 1.00 0.00 C ATOM 309 O ARG A 24 -7.154 -1.327 0.497 1.00 0.00 O ATOM 310 CB ARG A 24 -8.621 0.338 2.623 1.00 0.00 C ATOM 311 CG ARG A 24 -9.442 -0.688 3.395 1.00 0.00 C ATOM 312 CD ARG A 24 -10.918 -0.313 3.314 1.00 0.00 C ATOM 313 NE ARG A 24 -11.689 -1.167 4.200 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.017 -1.069 4.294 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.677 -0.191 3.582 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.662 -1.859 5.107 1.00 0.00 N ATOM 0 H ARG A 24 -6.565 1.172 1.023 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.801 -0.316 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.691 1.313 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.018 0.453 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.284 -1.684 2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.119 -0.721 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.053 0.732 3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.275 -0.419 2.289 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.202 -1.861 4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.177 0.429 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.692 -0.127 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.152 -2.544 5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.677 -1.792 5.186 1.00 0.00 H new ATOM 330 N GLU A 25 -6.944 -2.526 2.387 1.00 0.00 N ATOM 331 CA GLU A 25 -6.871 -3.795 1.675 1.00 0.00 C ATOM 332 C GLU A 25 -8.010 -4.706 2.114 1.00 0.00 C ATOM 333 O GLU A 25 -7.797 -5.660 2.861 1.00 0.00 O ATOM 334 CB GLU A 25 -5.530 -4.475 1.954 1.00 0.00 C ATOM 335 CG GLU A 25 -5.415 -5.752 1.118 1.00 0.00 C ATOM 336 CD GLU A 25 -4.059 -6.410 1.354 1.00 0.00 C ATOM 337 OE1 GLU A 25 -3.288 -5.871 2.130 1.00 0.00 O ATOM 338 OE2 GLU A 25 -3.811 -7.441 0.752 1.00 0.00 O ATOM 0 H GLU A 25 -6.882 -2.600 3.402 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.959 -3.604 0.606 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.711 -3.797 1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.446 -4.714 3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.215 -6.443 1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.535 -5.516 0.061 1.00 0.00 H new ATOM 345 N ILE A 26 -9.215 -4.400 1.630 1.00 0.00 N ATOM 346 CA ILE A 26 -10.409 -5.178 1.953 1.00 0.00 C ATOM 347 C ILE A 26 -11.657 -4.461 1.444 1.00 0.00 C ATOM 348 O ILE A 26 -11.772 -3.241 1.557 1.00 0.00 O ATOM 349 CB ILE A 26 -10.538 -5.394 3.466 1.00 0.00 C ATOM 350 CG1 ILE A 26 -11.925 -5.962 3.777 1.00 0.00 C ATOM 351 CG2 ILE A 26 -10.357 -4.064 4.198 1.00 0.00 C ATOM 352 CD1 ILE A 26 -11.954 -6.477 5.216 1.00 0.00 C ATOM 0 H ILE A 26 -9.389 -3.611 1.007 1.00 0.00 H new ATOM 0 HA ILE A 26 -10.314 -6.149 1.466 1.00 0.00 H new ATOM 0 HB ILE A 26 -9.770 -6.092 3.798 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -12.684 -5.192 3.640 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -12.162 -6.770 3.085 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -10.450 -4.224 5.272 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.370 -3.658 3.976 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.122 -3.360 3.869 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.942 -6.882 5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -11.205 -7.260 5.337 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -11.736 -5.657 5.900 1.00 0.00 H new ATOM 364 N ASP A 27 -12.591 -5.224 0.893 1.00 0.00 N ATOM 365 CA ASP A 27 -13.832 -4.654 0.379 1.00 0.00 C ATOM 366 C ASP A 27 -13.553 -3.522 -0.608 1.00 0.00 C ATOM 367 O ASP A 27 -14.268 -2.521 -0.632 1.00 0.00 O ATOM 368 CB ASP A 27 -14.674 -4.115 1.538 1.00 0.00 C ATOM 369 CG ASP A 27 -15.183 -5.273 2.390 1.00 0.00 C ATOM 370 OD1 ASP A 27 -15.125 -6.398 1.921 1.00 0.00 O ATOM 371 OD2 ASP A 27 -15.626 -5.020 3.499 1.00 0.00 O ATOM 0 H ASP A 27 -12.515 -6.236 0.790 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.375 -5.443 -0.141 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -14.077 -3.437 2.149 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -15.515 -3.539 1.151 1.00 0.00 H new ATOM 376 N CYS A 28 -12.522 -3.688 -1.429 1.00 0.00 N ATOM 377 CA CYS A 28 -12.179 -2.670 -2.418 1.00 0.00 C ATOM 378 C CYS A 28 -12.709 -3.064 -3.792 1.00 0.00 C ATOM 379 O CYS A 28 -12.359 -4.117 -4.326 1.00 0.00 O ATOM 380 CB CYS A 28 -10.662 -2.485 -2.490 1.00 0.00 C ATOM 381 SG CYS A 28 -10.276 -1.234 -3.741 1.00 0.00 S ATOM 0 H CYS A 28 -11.915 -4.507 -1.431 1.00 0.00 H new ATOM 0 HA CYS A 28 -12.639 -1.730 -2.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -10.274 -2.178 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -10.180 -3.430 -2.741 1.00 0.00 H new ATOM 386 N ASP A 29 -13.558 -2.214 -4.358 1.00 0.00 N ATOM 387 CA ASP A 29 -14.132 -2.482 -5.672 1.00 0.00 C ATOM 388 C ASP A 29 -14.021 -1.253 -6.568 1.00 0.00 C ATOM 389 O ASP A 29 -14.389 -0.181 -6.118 1.00 0.00 O ATOM 390 CB ASP A 29 -15.603 -2.879 -5.528 1.00 0.00 C ATOM 391 CG ASP A 29 -15.707 -4.294 -4.968 1.00 0.00 C ATOM 392 OD1 ASP A 29 -14.695 -4.973 -4.935 1.00 0.00 O ATOM 393 OD2 ASP A 29 -16.799 -4.677 -4.581 1.00 0.00 O ATOM 394 OXT ASP A 29 -13.568 -1.403 -7.691 1.00 0.00 O ATOM 0 H ASP A 29 -13.863 -1.339 -3.931 1.00 0.00 H new ATOM 0 HA ASP A 29 -13.577 -3.301 -6.129 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -16.115 -2.179 -4.868 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -16.100 -2.825 -6.497 1.00 0.00 H new TER 399 ASP A 29