USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.586 (180deg=-0.586) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc=2.23e-05 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 94:sc= 1.23 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc=-0.00704 (180deg=-0.373) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.413 8.106 -0.027 1.00 0.00 N ATOM 2 CA GLY A 1 4.967 9.113 -0.962 1.00 0.00 C ATOM 3 C GLY A 1 4.733 8.558 -2.355 1.00 0.00 C ATOM 4 O GLY A 1 3.830 9.008 -3.056 1.00 0.00 O ATOM 0 H2 GLY A 1 5.557 8.539 0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.044 9.561 -0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.709 9.910 -1.013 1.00 0.00 H new ATOM 8 N THR A 2 5.545 7.591 -2.773 1.00 0.00 N ATOM 9 CA THR A 2 5.393 7.014 -4.108 1.00 0.00 C ATOM 10 C THR A 2 4.631 5.692 -4.055 1.00 0.00 C ATOM 11 O THR A 2 5.128 4.720 -3.508 1.00 0.00 O ATOM 12 CB THR A 2 6.770 6.788 -4.763 1.00 0.00 C ATOM 13 OG1 THR A 2 7.547 7.989 -4.668 1.00 0.00 O ATOM 14 CG2 THR A 2 6.624 6.390 -6.225 1.00 0.00 C ATOM 0 H THR A 2 6.304 7.195 -2.218 1.00 0.00 H new ATOM 0 HA THR A 2 4.822 7.723 -4.708 1.00 0.00 H new ATOM 0 HB THR A 2 7.272 5.976 -4.236 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.423 7.845 -5.083 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.611 6.237 -6.661 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.050 5.466 -6.295 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.106 7.181 -6.767 1.00 0.00 H new ATOM 22 N PRO A 3 3.411 5.638 -4.627 1.00 0.00 N ATOM 23 CA PRO A 3 2.582 4.421 -4.634 1.00 0.00 C ATOM 24 C PRO A 3 3.360 3.176 -5.055 1.00 0.00 C ATOM 25 O PRO A 3 4.094 3.198 -6.041 1.00 0.00 O ATOM 26 CB PRO A 3 1.498 4.744 -5.659 1.00 0.00 C ATOM 27 CG PRO A 3 1.370 6.227 -5.616 1.00 0.00 C ATOM 28 CD PRO A 3 2.745 6.761 -5.313 1.00 0.00 C ATOM 0 HA PRO A 3 2.200 4.186 -3.640 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.778 4.399 -6.654 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.556 4.257 -5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.004 6.613 -6.567 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.656 6.534 -4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.274 7.045 -6.223 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.700 7.647 -4.680 1.00 0.00 H new ATOM 36 N CYS A 4 3.197 2.093 -4.300 1.00 0.00 N ATOM 37 CA CYS A 4 3.890 0.849 -4.593 1.00 0.00 C ATOM 38 C CYS A 4 3.040 -0.017 -5.505 1.00 0.00 C ATOM 39 O CYS A 4 3.354 -1.180 -5.750 1.00 0.00 O ATOM 40 CB CYS A 4 4.186 0.099 -3.290 1.00 0.00 C ATOM 41 SG CYS A 4 4.872 1.153 -1.971 1.00 0.00 S ATOM 0 H CYS A 4 2.590 2.055 -3.481 1.00 0.00 H new ATOM 0 HA CYS A 4 4.830 1.077 -5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.266 -0.363 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.888 -0.708 -3.498 1.00 0.00 H new ATOM 46 N GLY A 5 1.943 0.555 -5.987 1.00 0.00 N ATOM 47 CA GLY A 5 1.040 -0.177 -6.849 1.00 0.00 C ATOM 48 C GLY A 5 0.119 -1.081 -6.057 1.00 0.00 C ATOM 49 O GLY A 5 -0.992 -1.386 -6.490 1.00 0.00 O ATOM 0 H GLY A 5 1.664 1.517 -5.794 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.446 0.525 -7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.616 -0.774 -7.556 1.00 0.00 H new ATOM 53 N GLU A 6 0.581 -1.506 -4.888 1.00 0.00 N ATOM 54 CA GLU A 6 -0.202 -2.376 -4.030 1.00 0.00 C ATOM 55 C GLU A 6 -1.220 -1.552 -3.255 1.00 0.00 C ATOM 56 O GLU A 6 -0.900 -0.493 -2.709 1.00 0.00 O ATOM 57 CB GLU A 6 0.708 -3.155 -3.077 1.00 0.00 C ATOM 58 CG GLU A 6 0.040 -4.384 -2.475 1.00 0.00 C ATOM 59 CD GLU A 6 0.967 -5.186 -1.584 1.00 0.00 C ATOM 60 OE1 GLU A 6 2.124 -4.764 -1.380 1.00 0.00 O ATOM 61 OE2 GLU A 6 0.536 -6.231 -1.062 1.00 0.00 O ATOM 0 H GLU A 6 1.498 -1.260 -4.514 1.00 0.00 H new ATOM 0 HA GLU A 6 -0.734 -3.099 -4.648 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.605 -3.464 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.030 -2.494 -2.272 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.830 -4.071 -1.897 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.325 -5.023 -3.279 1.00 0.00 H new ATOM 68 N SER A 7 -2.446 -2.031 -3.232 1.00 0.00 N ATOM 69 CA SER A 7 -3.524 -1.346 -2.551 1.00 0.00 C ATOM 70 C SER A 7 -4.040 -2.137 -1.359 1.00 0.00 C ATOM 71 O SER A 7 -4.069 -3.365 -1.365 1.00 0.00 O ATOM 72 CB SER A 7 -4.655 -1.054 -3.530 1.00 0.00 C ATOM 73 OG SER A 7 -4.703 -2.026 -4.563 1.00 0.00 O ATOM 0 H SER A 7 -2.723 -2.903 -3.683 1.00 0.00 H new ATOM 0 HA SER A 7 -3.129 -0.406 -2.165 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.606 -1.038 -2.997 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.517 -0.064 -3.965 1.00 0.00 H new ATOM 0 HG SER A 7 -5.438 -1.816 -5.176 1.00 0.00 H new ATOM 79 N CYS A 8 -4.455 -1.402 -0.349 1.00 0.00 N ATOM 80 CA CYS A 8 -4.990 -1.975 0.876 1.00 0.00 C ATOM 81 C CYS A 8 -6.504 -1.798 0.923 1.00 0.00 C ATOM 82 O CYS A 8 -7.064 -1.356 1.926 1.00 0.00 O ATOM 83 CB CYS A 8 -4.329 -1.308 2.085 1.00 0.00 C ATOM 84 SG CYS A 8 -4.090 0.492 1.885 1.00 0.00 S ATOM 0 H CYS A 8 -4.432 -0.382 -0.351 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.772 -3.043 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.940 -1.489 2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.362 -1.777 2.265 1.00 0.00 H new ATOM 89 N VAL A 9 -7.159 -2.124 -0.185 1.00 0.00 N ATOM 90 CA VAL A 9 -8.606 -1.986 -0.289 1.00 0.00 C ATOM 91 C VAL A 9 -9.331 -3.065 0.507 1.00 0.00 C ATOM 92 O VAL A 9 -10.326 -2.797 1.176 1.00 0.00 O ATOM 93 CB VAL A 9 -9.076 -2.035 -1.755 1.00 0.00 C ATOM 94 CG1 VAL A 9 -10.554 -1.684 -1.863 1.00 0.00 C ATOM 95 CG2 VAL A 9 -8.239 -1.108 -2.624 1.00 0.00 C ATOM 0 H VAL A 9 -6.709 -2.487 -1.026 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.854 -1.011 0.130 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.941 -3.054 -2.117 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.862 -1.725 -2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.141 -2.397 -1.283 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.718 -0.678 -1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.590 -1.160 -3.655 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.333 -0.085 -2.260 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.194 -1.414 -2.581 1.00 0.00 H new ATOM 105 N TYR A 10 -8.829 -4.284 0.418 1.00 0.00 N ATOM 106 CA TYR A 10 -9.433 -5.412 1.123 1.00 0.00 C ATOM 107 C TYR A 10 -8.532 -5.909 2.247 1.00 0.00 C ATOM 108 O TYR A 10 -8.981 -6.120 3.371 1.00 0.00 O ATOM 109 CB TYR A 10 -9.725 -6.568 0.158 1.00 0.00 C ATOM 110 CG TYR A 10 -10.872 -6.313 -0.798 1.00 0.00 C ATOM 111 CD1 TYR A 10 -10.788 -5.336 -1.782 1.00 0.00 C ATOM 112 CD2 TYR A 10 -12.040 -7.063 -0.719 1.00 0.00 C ATOM 113 CE1 TYR A 10 -11.833 -5.111 -2.657 1.00 0.00 C ATOM 114 CE2 TYR A 10 -13.090 -6.843 -1.590 1.00 0.00 C ATOM 115 CZ TYR A 10 -12.981 -5.866 -2.557 1.00 0.00 C ATOM 116 OH TYR A 10 -14.024 -5.645 -3.426 1.00 0.00 O ATOM 0 H TYR A 10 -8.005 -4.523 -0.134 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.370 -5.058 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.826 -6.777 -0.421 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.945 -7.463 0.739 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.890 -4.742 -1.864 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.128 -7.830 0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.750 -4.347 -3.416 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.991 -7.433 -1.514 1.00 0.00 H new ATOM 0 HH TYR A 10 -14.757 -6.262 -3.221 1.00 0.00 H new ATOM 126 N ILE A 11 -7.263 -6.106 1.929 1.00 0.00 N ATOM 127 CA ILE A 11 -6.293 -6.592 2.899 1.00 0.00 C ATOM 128 C ILE A 11 -5.055 -5.706 2.896 1.00 0.00 C ATOM 129 O ILE A 11 -4.826 -4.967 1.937 1.00 0.00 O ATOM 130 CB ILE A 11 -5.876 -8.053 2.601 1.00 0.00 C ATOM 131 CG1 ILE A 11 -5.350 -8.179 1.166 1.00 0.00 C ATOM 132 CG2 ILE A 11 -7.046 -9.000 2.834 1.00 0.00 C ATOM 133 CD1 ILE A 11 -4.829 -9.559 0.825 1.00 0.00 C ATOM 0 H ILE A 11 -6.878 -5.936 1.000 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.767 -6.560 3.880 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.073 -8.330 3.284 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.150 -7.921 0.472 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.552 -7.452 1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.735 -10.022 2.620 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.370 -8.929 3.872 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.872 -8.727 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.475 -9.570 -0.206 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.007 -9.813 1.494 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.630 -10.289 0.941 1.00 0.00 H new ATOM 145 N PRO A 12 -4.236 -5.762 3.962 1.00 0.00 N ATOM 146 CA PRO A 12 -3.021 -4.962 4.053 1.00 0.00 C ATOM 147 C PRO A 12 -1.988 -5.391 3.022 1.00 0.00 C ATOM 148 O PRO A 12 -1.961 -6.544 2.592 1.00 0.00 O ATOM 149 CB PRO A 12 -2.492 -5.212 5.466 1.00 0.00 C ATOM 150 CG PRO A 12 -3.583 -5.931 6.192 1.00 0.00 C ATOM 151 CD PRO A 12 -4.422 -6.610 5.147 1.00 0.00 C ATOM 0 HA PRO A 12 -3.224 -3.909 3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.580 -5.809 5.442 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.245 -4.273 5.962 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.169 -6.659 6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.183 -5.234 6.777 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.090 -7.632 4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.470 -6.663 5.444 1.00 0.00 H new ATOM 159 N CYS A 13 -1.156 -4.451 2.627 1.00 0.00 N ATOM 160 CA CYS A 13 -0.123 -4.698 1.633 1.00 0.00 C ATOM 161 C CYS A 13 1.033 -5.503 2.209 1.00 0.00 C ATOM 162 O CYS A 13 1.537 -5.199 3.293 1.00 0.00 O ATOM 163 CB CYS A 13 0.391 -3.368 1.095 1.00 0.00 C ATOM 164 SG CYS A 13 -0.930 -2.254 0.526 1.00 0.00 S ATOM 0 H CYS A 13 -1.173 -3.495 2.982 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.564 -5.283 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.966 -2.868 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.075 -3.560 0.268 1.00 0.00 H new ATOM 169 N ILE A 14 1.463 -6.515 1.468 1.00 0.00 N ATOM 170 CA ILE A 14 2.574 -7.353 1.888 1.00 0.00 C ATOM 171 C ILE A 14 3.893 -6.601 1.718 1.00 0.00 C ATOM 172 O ILE A 14 4.821 -6.756 2.515 1.00 0.00 O ATOM 173 CB ILE A 14 2.612 -8.697 1.113 1.00 0.00 C ATOM 174 CG1 ILE A 14 3.744 -9.588 1.638 1.00 0.00 C ATOM 175 CG2 ILE A 14 2.763 -8.464 -0.386 1.00 0.00 C ATOM 176 CD1 ILE A 14 3.783 -10.963 1.005 1.00 0.00 C ATOM 0 H ILE A 14 1.056 -6.775 0.569 1.00 0.00 H new ATOM 0 HA ILE A 14 2.429 -7.590 2.942 1.00 0.00 H new ATOM 0 HB ILE A 14 1.663 -9.208 1.278 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.697 -9.090 1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.637 -9.698 2.717 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.787 -9.423 -0.903 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.920 -7.877 -0.750 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.691 -7.925 -0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 14 4.610 -11.534 1.427 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.845 -11.482 1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.922 -10.864 -0.072 1.00 0.00 H new ATOM 188 N SER A 15 3.965 -5.769 0.682 1.00 0.00 N ATOM 189 CA SER A 15 5.161 -4.982 0.409 1.00 0.00 C ATOM 190 C SER A 15 5.293 -3.831 1.405 1.00 0.00 C ATOM 191 O SER A 15 6.248 -3.063 1.356 1.00 0.00 O ATOM 192 CB SER A 15 5.115 -4.434 -1.016 1.00 0.00 C ATOM 193 OG SER A 15 4.649 -5.419 -1.920 1.00 0.00 O ATOM 0 H SER A 15 3.206 -5.623 0.017 1.00 0.00 H new ATOM 0 HA SER A 15 6.029 -5.632 0.515 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.462 -3.562 -1.054 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.109 -4.101 -1.315 1.00 0.00 H new ATOM 0 HG SER A 15 3.682 -5.319 -2.043 1.00 0.00 H new ATOM 199 N GLY A 16 4.330 -3.721 2.314 1.00 0.00 N ATOM 200 CA GLY A 16 4.356 -2.668 3.312 1.00 0.00 C ATOM 201 C GLY A 16 5.616 -2.691 4.156 1.00 0.00 C ATOM 202 O GLY A 16 6.050 -1.662 4.670 1.00 0.00 O ATOM 0 H GLY A 16 3.527 -4.347 2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.274 -1.701 2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.487 -2.768 3.962 1.00 0.00 H new ATOM 206 N VAL A 17 6.202 -3.873 4.290 1.00 0.00 N ATOM 207 CA VAL A 17 7.417 -4.055 5.074 1.00 0.00 C ATOM 208 C VAL A 17 8.597 -3.270 4.510 1.00 0.00 C ATOM 209 O VAL A 17 9.562 -2.999 5.219 1.00 0.00 O ATOM 210 CB VAL A 17 7.801 -5.547 5.190 1.00 0.00 C ATOM 211 CG1 VAL A 17 6.734 -6.315 5.953 1.00 0.00 C ATOM 212 CG2 VAL A 17 8.023 -6.161 3.814 1.00 0.00 C ATOM 0 H VAL A 17 5.851 -4.729 3.861 1.00 0.00 H new ATOM 0 HA VAL A 17 7.192 -3.666 6.067 1.00 0.00 H new ATOM 0 HB VAL A 17 8.737 -5.614 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.022 -7.364 6.025 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.632 -5.898 6.955 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.782 -6.235 5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.292 -7.212 3.923 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.108 -6.080 3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.828 -5.631 3.305 1.00 0.00 H new ATOM 222 N ILE A 18 8.521 -2.909 3.239 1.00 0.00 N ATOM 223 CA ILE A 18 9.604 -2.157 2.608 1.00 0.00 C ATOM 224 C ILE A 18 9.421 -0.653 2.793 1.00 0.00 C ATOM 225 O ILE A 18 10.234 0.141 2.322 1.00 0.00 O ATOM 226 CB ILE A 18 9.759 -2.476 1.100 1.00 0.00 C ATOM 227 CG1 ILE A 18 8.651 -1.813 0.275 1.00 0.00 C ATOM 228 CG2 ILE A 18 9.763 -3.984 0.877 1.00 0.00 C ATOM 229 CD1 ILE A 18 8.800 -2.010 -1.219 1.00 0.00 C ATOM 0 H ILE A 18 7.733 -3.119 2.627 1.00 0.00 H new ATOM 0 HA ILE A 18 10.516 -2.475 3.112 1.00 0.00 H new ATOM 0 HB ILE A 18 10.713 -2.068 0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.687 -2.213 0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.639 -0.745 0.492 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.873 -4.194 -0.187 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.594 -4.430 1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.825 -4.407 1.236 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.979 -1.512 -1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.748 -1.584 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.781 -3.075 -1.449 1.00 0.00 H new ATOM 241 N GLY A 19 8.357 -0.262 3.484 1.00 0.00 N ATOM 242 CA GLY A 19 8.113 1.148 3.713 1.00 0.00 C ATOM 243 C GLY A 19 6.744 1.585 3.245 1.00 0.00 C ATOM 244 O GLY A 19 6.244 2.636 3.652 1.00 0.00 O ATOM 0 H GLY A 19 7.663 -0.892 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.215 1.362 4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.873 1.733 3.196 1.00 0.00 H new ATOM 248 N CYS A 20 6.140 0.782 2.381 1.00 0.00 N ATOM 249 CA CYS A 20 4.818 1.091 1.850 1.00 0.00 C ATOM 250 C CYS A 20 3.792 1.167 2.972 1.00 0.00 C ATOM 251 O CYS A 20 3.606 0.222 3.734 1.00 0.00 O ATOM 252 CB CYS A 20 4.383 0.050 0.821 1.00 0.00 C ATOM 253 SG CYS A 20 5.542 -0.154 -0.571 1.00 0.00 S ATOM 0 H CYS A 20 6.543 -0.088 2.032 1.00 0.00 H new ATOM 0 HA CYS A 20 4.878 2.062 1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.261 -0.911 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.406 0.331 0.428 1.00 0.00 H new ATOM 258 N SER A 21 3.136 2.302 3.063 1.00 0.00 N ATOM 259 CA SER A 21 2.131 2.531 4.082 1.00 0.00 C ATOM 260 C SER A 21 0.762 2.672 3.441 1.00 0.00 C ATOM 261 O SER A 21 0.633 3.278 2.379 1.00 0.00 O ATOM 262 CB SER A 21 2.467 3.797 4.863 1.00 0.00 C ATOM 263 OG SER A 21 3.831 3.806 5.255 1.00 0.00 O ATOM 0 H SER A 21 3.282 3.092 2.435 1.00 0.00 H new ATOM 0 HA SER A 21 2.118 1.681 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.255 4.673 4.250 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.831 3.864 5.746 1.00 0.00 H new ATOM 0 HG SER A 21 4.023 4.628 5.753 1.00 0.00 H new ATOM 269 N CYS A 22 -0.251 2.112 4.081 1.00 0.00 N ATOM 270 CA CYS A 22 -1.604 2.188 3.559 1.00 0.00 C ATOM 271 C CYS A 22 -2.097 3.633 3.583 1.00 0.00 C ATOM 272 O CYS A 22 -2.167 4.258 4.640 1.00 0.00 O ATOM 273 CB CYS A 22 -2.540 1.287 4.372 1.00 0.00 C ATOM 274 SG CYS A 22 -4.258 1.240 3.765 1.00 0.00 S ATOM 0 H CYS A 22 -0.162 1.602 4.960 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.602 1.839 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.140 0.273 4.371 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.543 1.627 5.407 1.00 0.00 H new ATOM 279 N THR A 23 -2.418 4.160 2.413 1.00 0.00 N ATOM 280 CA THR A 23 -2.890 5.526 2.289 1.00 0.00 C ATOM 281 C THR A 23 -4.114 5.579 1.381 1.00 0.00 C ATOM 282 O THR A 23 -4.011 5.407 0.168 1.00 0.00 O ATOM 283 CB THR A 23 -1.785 6.440 1.721 1.00 0.00 C ATOM 284 OG1 THR A 23 -0.574 6.254 2.467 1.00 0.00 O ATOM 285 CG2 THR A 23 -2.199 7.903 1.780 1.00 0.00 C ATOM 0 H THR A 23 -2.359 3.655 1.529 1.00 0.00 H new ATOM 0 HA THR A 23 -3.161 5.882 3.283 1.00 0.00 H new ATOM 0 HB THR A 23 -1.623 6.171 0.677 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.127 6.835 2.103 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.401 8.524 1.373 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.106 8.048 1.194 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.387 8.186 2.816 1.00 0.00 H new ATOM 293 N ASP A 24 -5.269 5.807 1.992 1.00 0.00 N ATOM 294 CA ASP A 24 -6.542 5.883 1.278 1.00 0.00 C ATOM 295 C ASP A 24 -6.736 4.700 0.330 1.00 0.00 C ATOM 296 O ASP A 24 -6.939 4.872 -0.871 1.00 0.00 O ATOM 297 CB ASP A 24 -6.683 7.207 0.517 1.00 0.00 C ATOM 298 CG ASP A 24 -8.113 7.460 0.054 1.00 0.00 C ATOM 299 OD1 ASP A 24 -9.012 6.661 0.413 1.00 0.00 O ATOM 300 OD2 ASP A 24 -8.342 8.455 -0.653 1.00 0.00 O ATOM 0 H ASP A 24 -5.352 5.945 2.999 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.326 5.838 2.033 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.361 8.028 1.158 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.020 7.199 -0.348 1.00 0.00 H new ATOM 305 N LYS A 25 -6.691 3.495 0.901 1.00 0.00 N ATOM 306 CA LYS A 25 -6.891 2.246 0.151 1.00 0.00 C ATOM 307 C LYS A 25 -5.698 1.869 -0.733 1.00 0.00 C ATOM 308 O LYS A 25 -5.710 0.808 -1.346 1.00 0.00 O ATOM 309 CB LYS A 25 -8.161 2.334 -0.714 1.00 0.00 C ATOM 310 CG LYS A 25 -9.434 1.770 -0.082 1.00 0.00 C ATOM 311 CD LYS A 25 -9.763 2.361 1.290 1.00 0.00 C ATOM 312 CE LYS A 25 -9.753 3.887 1.312 1.00 0.00 C ATOM 313 NZ LYS A 25 -10.405 4.501 0.124 1.00 0.00 N ATOM 0 H LYS A 25 -6.515 3.354 1.896 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.998 1.461 0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.335 3.380 -0.966 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.978 1.807 -1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.272 1.951 -0.755 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.331 0.689 0.015 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.745 2.007 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.043 1.990 2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.259 4.233 2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.722 4.235 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.081 5.484 0.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.153 3.961 -0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.437 4.488 0.249 1.00 0.00 H new ATOM 327 N VAL A 26 -4.678 2.713 -0.810 1.00 0.00 N ATOM 328 CA VAL A 26 -3.510 2.407 -1.641 1.00 0.00 C ATOM 329 C VAL A 26 -2.219 2.606 -0.853 1.00 0.00 C ATOM 330 O VAL A 26 -2.042 3.622 -0.197 1.00 0.00 O ATOM 331 CB VAL A 26 -3.469 3.285 -2.916 1.00 0.00 C ATOM 332 CG1 VAL A 26 -2.271 2.926 -3.787 1.00 0.00 C ATOM 333 CG2 VAL A 26 -4.761 3.151 -3.710 1.00 0.00 C ATOM 0 H VAL A 26 -4.630 3.604 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.597 1.363 -1.941 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.365 4.323 -2.601 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.265 3.557 -4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.351 3.084 -3.224 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.338 1.880 -4.085 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.707 3.777 -4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.900 2.111 -4.005 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.602 3.469 -3.093 1.00 0.00 H new ATOM 343 N CYS A 27 -1.318 1.637 -0.901 1.00 0.00 N ATOM 344 CA CYS A 27 -0.064 1.757 -0.168 1.00 0.00 C ATOM 345 C CYS A 27 0.962 2.602 -0.918 1.00 0.00 C ATOM 346 O CYS A 27 1.244 2.371 -2.098 1.00 0.00 O ATOM 347 CB CYS A 27 0.501 0.381 0.162 1.00 0.00 C ATOM 348 SG CYS A 27 -0.469 -0.502 1.424 1.00 0.00 S ATOM 0 H CYS A 27 -1.427 0.772 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.283 2.275 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.536 -0.219 -0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.528 0.490 0.511 1.00 0.00 H new ATOM 353 N TYR A 28 1.523 3.578 -0.214 1.00 0.00 N ATOM 354 CA TYR A 28 2.525 4.467 -0.779 1.00 0.00 C ATOM 355 C TYR A 28 3.872 4.235 -0.120 1.00 0.00 C ATOM 356 O TYR A 28 3.960 4.016 1.086 1.00 0.00 O ATOM 357 CB TYR A 28 2.150 5.941 -0.589 1.00 0.00 C ATOM 358 CG TYR A 28 0.981 6.434 -1.419 1.00 0.00 C ATOM 359 CD1 TYR A 28 -0.200 5.710 -1.515 1.00 0.00 C ATOM 360 CD2 TYR A 28 1.062 7.641 -2.102 1.00 0.00 C ATOM 361 CE1 TYR A 28 -1.262 6.170 -2.268 1.00 0.00 C ATOM 362 CE2 TYR A 28 0.004 8.109 -2.857 1.00 0.00 C ATOM 363 CZ TYR A 28 -1.155 7.369 -2.937 1.00 0.00 C ATOM 364 OH TYR A 28 -2.211 7.829 -3.689 1.00 0.00 O ATOM 0 H TYR A 28 1.296 3.773 0.761 1.00 0.00 H new ATOM 0 HA TYR A 28 2.577 4.245 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.920 6.105 0.464 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.022 6.552 -0.824 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.290 4.770 -0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.969 8.224 -2.042 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.172 5.592 -2.332 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.085 9.050 -3.381 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.974 8.689 -4.095 1.00 0.00 H new ATOM 374 N LEU A 29 4.911 4.326 -0.912 1.00 0.00 N ATOM 375 CA LEU A 29 6.271 4.172 -0.440 1.00 0.00 C ATOM 376 C LEU A 29 6.782 5.535 -0.028 1.00 0.00 C ATOM 377 O LEU A 29 7.429 6.236 -0.813 1.00 0.00 O ATOM 378 CB LEU A 29 7.167 3.568 -1.528 1.00 0.00 C ATOM 379 CG LEU A 29 8.609 3.279 -1.105 1.00 0.00 C ATOM 380 CD1 LEU A 29 8.644 2.243 0.007 1.00 0.00 C ATOM 381 CD2 LEU A 29 9.426 2.809 -2.299 1.00 0.00 C ATOM 0 H LEU A 29 4.839 4.511 -1.913 1.00 0.00 H new ATOM 0 HA LEU A 29 6.290 3.489 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.714 2.638 -1.873 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.185 4.249 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 29 9.049 4.201 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.678 2.051 0.293 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.092 2.616 0.869 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.187 1.317 -0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 29 10.449 2.607 -1.983 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.986 1.899 -2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.429 3.584 -3.065 1.00 0.00 H new ATOM 393 N ASN A 30 6.422 5.920 1.192 1.00 0.00 N ATOM 394 CA ASN A 30 6.788 7.221 1.759 1.00 0.00 C ATOM 395 C ASN A 30 6.395 8.363 0.825 1.00 0.00 C ATOM 396 O ASN A 30 6.971 9.447 0.872 1.00 0.00 O ATOM 397 CB ASN A 30 8.293 7.285 2.050 1.00 0.00 C ATOM 398 CG ASN A 30 8.737 6.377 3.191 1.00 0.00 C ATOM 399 OD1 ASN A 30 7.803 5.655 3.799 1.00 0.00 O flip ATOM 400 ND2 ASN A 30 9.918 6.325 3.526 1.00 0.00 N flip ATOM 0 H ASN A 30 5.866 5.340 1.820 1.00 0.00 H new ATOM 0 HA ASN A 30 6.240 7.334 2.694 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.840 7.013 1.147 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.564 8.313 2.289 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.612 6.892 3.039 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.205 5.714 4.291 1.00 0.00 H new