USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.836 (180deg=-0.836) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= -0.0273 (180deg=-0.221) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.24 USER MOD Single : A 16 THR OG1 : rot 93:sc= 1.21 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -107:sc= 0.118 (180deg=-0.504) USER MOD Single : A 29 ASN : amide:sc= -0.0183 X(o=-0.018,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.837 4.765 -1.011 1.00 0.00 N ATOM 2 CA GLY A 1 -7.080 5.917 -0.648 1.00 0.00 C ATOM 3 C GLY A 1 -6.830 5.965 0.837 1.00 0.00 C ATOM 4 O GLY A 1 -6.505 7.022 1.379 1.00 0.00 O ATOM 0 H3 GLY A 1 -7.992 4.761 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.128 5.911 -1.179 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.612 6.816 -0.958 1.00 0.00 H new ATOM 8 N LEU A 2 -6.940 4.822 1.501 1.00 0.00 N ATOM 9 CA LEU A 2 -6.785 4.763 2.944 1.00 0.00 C ATOM 10 C LEU A 2 -5.860 3.621 3.340 1.00 0.00 C ATOM 11 O LEU A 2 -5.862 2.570 2.686 1.00 0.00 O ATOM 12 CB LEU A 2 -8.153 4.590 3.599 1.00 0.00 C ATOM 13 CG LEU A 2 -9.121 5.754 3.419 1.00 0.00 C ATOM 14 CD1 LEU A 2 -10.480 5.396 3.967 1.00 0.00 C ATOM 15 CD2 LEU A 2 -8.578 7.001 4.108 1.00 0.00 C ATOM 0 H LEU A 2 -7.136 3.923 1.060 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.337 5.695 3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.617 3.689 3.197 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.007 4.424 4.666 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.224 5.963 2.354 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.160 6.237 3.831 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.868 4.526 3.437 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.395 5.166 5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.278 7.826 3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.452 6.803 5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.615 7.267 3.672 1.00 0.00 H new ATOM 27 N PRO A 3 -5.040 3.792 4.393 1.00 0.00 N ATOM 28 CA PRO A 3 -4.135 2.756 4.842 1.00 0.00 C ATOM 29 C PRO A 3 -4.893 1.703 5.637 1.00 0.00 C ATOM 30 O PRO A 3 -5.115 1.838 6.845 1.00 0.00 O ATOM 31 CB PRO A 3 -3.108 3.485 5.731 1.00 0.00 C ATOM 32 CG PRO A 3 -3.528 4.928 5.749 1.00 0.00 C ATOM 33 CD PRO A 3 -4.944 4.983 5.250 1.00 0.00 C ATOM 0 HA PRO A 3 -3.655 2.234 4.014 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.098 3.069 6.738 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.100 3.377 5.332 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -3.459 5.337 6.757 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.873 5.528 5.117 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.662 4.949 6.069 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.140 5.899 4.692 1.00 0.00 H new ATOM 41 N ILE A 4 -5.355 0.706 4.951 1.00 0.00 N ATOM 42 CA ILE A 4 -6.156 -0.321 5.571 1.00 0.00 C ATOM 43 C ILE A 4 -5.414 -1.658 5.563 1.00 0.00 C ATOM 44 O ILE A 4 -5.506 -2.453 6.513 1.00 0.00 O ATOM 45 CB ILE A 4 -7.512 -0.476 4.819 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.258 0.874 4.695 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.394 -1.493 5.509 1.00 0.00 C ATOM 48 CD1 ILE A 4 -8.631 1.527 6.018 1.00 0.00 C ATOM 0 H ILE A 4 -5.194 0.574 3.953 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.348 -0.027 6.603 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.283 -0.827 3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.634 1.566 4.129 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.168 0.717 4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.335 -1.585 4.967 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.890 -2.459 5.527 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.593 -1.168 6.530 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.149 2.467 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.284 0.861 6.581 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.727 1.722 6.595 1.00 0.00 H new ATOM 60 N CYS A 5 -4.625 -1.852 4.535 1.00 0.00 N ATOM 61 CA CYS A 5 -3.955 -3.110 4.261 1.00 0.00 C ATOM 62 C CYS A 5 -2.907 -3.434 5.320 1.00 0.00 C ATOM 63 O CYS A 5 -2.707 -4.601 5.679 1.00 0.00 O ATOM 64 CB CYS A 5 -3.312 -3.018 2.882 1.00 0.00 C ATOM 65 SG CYS A 5 -4.450 -2.351 1.619 1.00 0.00 S ATOM 0 H CYS A 5 -4.423 -1.127 3.847 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.687 -3.918 4.285 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.427 -2.384 2.939 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.975 -4.008 2.575 1.00 0.00 H new ATOM 70 N GLY A 6 -2.274 -2.406 5.846 1.00 0.00 N ATOM 71 CA GLY A 6 -1.228 -2.609 6.810 1.00 0.00 C ATOM 72 C GLY A 6 0.032 -3.024 6.110 1.00 0.00 C ATOM 73 O GLY A 6 0.762 -3.912 6.563 1.00 0.00 O ATOM 0 H GLY A 6 -2.468 -1.430 5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.057 -1.692 7.374 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.525 -3.374 7.528 1.00 0.00 H new ATOM 77 N GLU A 7 0.258 -2.396 4.980 1.00 0.00 N ATOM 78 CA GLU A 7 1.391 -2.662 4.136 1.00 0.00 C ATOM 79 C GLU A 7 2.029 -1.355 3.753 1.00 0.00 C ATOM 80 O GLU A 7 1.349 -0.309 3.694 1.00 0.00 O ATOM 81 CB GLU A 7 0.956 -3.443 2.887 1.00 0.00 C ATOM 82 CG GLU A 7 0.493 -4.855 3.177 1.00 0.00 C ATOM 83 CD GLU A 7 -0.197 -5.508 2.011 1.00 0.00 C ATOM 84 OE1 GLU A 7 0.479 -6.024 1.088 1.00 0.00 O ATOM 85 OE2 GLU A 7 -1.431 -5.576 2.030 1.00 0.00 O ATOM 0 H GLU A 7 -0.358 -1.669 4.616 1.00 0.00 H new ATOM 0 HA GLU A 7 2.116 -3.273 4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.149 -2.901 2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.790 -3.481 2.186 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.353 -5.459 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.186 -4.839 4.029 1.00 0.00 H new ATOM 92 N THR A 8 3.297 -1.382 3.534 1.00 0.00 N ATOM 93 CA THR A 8 4.024 -0.221 3.162 1.00 0.00 C ATOM 94 C THR A 8 4.896 -0.527 1.962 1.00 0.00 C ATOM 95 O THR A 8 5.459 -1.632 1.851 1.00 0.00 O ATOM 96 CB THR A 8 4.868 0.310 4.351 1.00 0.00 C ATOM 97 OG1 THR A 8 5.457 -0.791 5.057 1.00 0.00 O ATOM 98 CG2 THR A 8 4.020 1.135 5.311 1.00 0.00 C ATOM 0 H THR A 8 3.866 -2.225 3.610 1.00 0.00 H new ATOM 0 HA THR A 8 3.320 0.565 2.888 1.00 0.00 H new ATOM 0 HB THR A 8 5.650 0.954 3.948 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.990 -0.452 5.806 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.642 1.491 6.132 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.596 1.988 4.781 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.215 0.517 5.708 1.00 0.00 H new ATOM 106 N CYS A 9 5.004 0.409 1.056 1.00 0.00 N ATOM 107 CA CYS A 9 5.812 0.211 -0.109 1.00 0.00 C ATOM 108 C CYS A 9 7.252 0.555 0.202 1.00 0.00 C ATOM 109 O CYS A 9 7.746 1.630 -0.148 1.00 0.00 O ATOM 110 CB CYS A 9 5.336 1.012 -1.316 1.00 0.00 C ATOM 111 SG CYS A 9 3.579 0.816 -1.727 1.00 0.00 S ATOM 0 H CYS A 9 4.540 1.316 1.106 1.00 0.00 H new ATOM 0 HA CYS A 9 5.723 -0.842 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.535 2.068 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.930 0.722 -2.182 1.00 0.00 H new ATOM 116 N LEU A 10 7.882 -0.307 0.951 1.00 0.00 N ATOM 117 CA LEU A 10 9.275 -0.156 1.258 1.00 0.00 C ATOM 118 C LEU A 10 10.065 -0.850 0.180 1.00 0.00 C ATOM 119 O LEU A 10 11.154 -0.422 -0.192 1.00 0.00 O ATOM 120 CB LEU A 10 9.599 -0.744 2.637 1.00 0.00 C ATOM 121 CG LEU A 10 8.843 -0.135 3.828 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.252 -0.819 5.120 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.087 1.370 3.921 1.00 0.00 C ATOM 0 H LEU A 10 7.445 -1.131 1.364 1.00 0.00 H new ATOM 0 HA LEU A 10 9.537 0.901 1.292 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.392 -1.814 2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.668 -0.630 2.815 1.00 0.00 H new ATOM 0 HG LEU A 10 7.777 -0.295 3.670 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.708 -0.376 5.954 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.019 -1.882 5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.323 -0.690 5.277 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.540 1.775 4.772 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.153 1.558 4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.742 1.852 3.006 1.00 0.00 H new ATOM 135 N LEU A 11 9.484 -1.920 -0.340 1.00 0.00 N ATOM 136 CA LEU A 11 10.070 -2.669 -1.428 1.00 0.00 C ATOM 137 C LEU A 11 9.591 -2.076 -2.745 1.00 0.00 C ATOM 138 O LEU A 11 10.234 -2.227 -3.786 1.00 0.00 O ATOM 139 CB LEU A 11 9.707 -4.174 -1.355 1.00 0.00 C ATOM 140 CG LEU A 11 10.242 -4.996 -0.152 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.588 -4.605 1.169 1.00 0.00 C ATOM 142 CD2 LEU A 11 10.064 -6.475 -0.411 1.00 0.00 C ATOM 0 H LEU A 11 8.591 -2.290 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 11 11.155 -2.597 -1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.620 -4.256 -1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.065 -4.648 -2.269 1.00 0.00 H new ATOM 0 HG LEU A 11 11.303 -4.767 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.002 -5.213 1.974 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.782 -3.552 1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.512 -4.770 1.105 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.443 -7.042 0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.006 -6.695 -0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.615 -6.756 -1.309 1.00 0.00 H new ATOM 154 N GLY A 12 8.442 -1.421 -2.688 1.00 0.00 N ATOM 155 CA GLY A 12 7.922 -0.733 -3.853 1.00 0.00 C ATOM 156 C GLY A 12 6.568 -1.240 -4.298 1.00 0.00 C ATOM 157 O GLY A 12 5.890 -0.602 -5.107 1.00 0.00 O ATOM 0 H GLY A 12 7.858 -1.353 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.848 0.332 -3.633 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.630 -0.841 -4.675 1.00 0.00 H new ATOM 161 N LYS A 13 6.162 -2.368 -3.781 1.00 0.00 N ATOM 162 CA LYS A 13 4.899 -2.954 -4.183 1.00 0.00 C ATOM 163 C LYS A 13 4.185 -3.585 -2.984 1.00 0.00 C ATOM 164 O LYS A 13 4.843 -4.079 -2.051 1.00 0.00 O ATOM 165 CB LYS A 13 5.138 -3.995 -5.299 1.00 0.00 C ATOM 166 CG LYS A 13 3.876 -4.615 -5.887 1.00 0.00 C ATOM 167 CD LYS A 13 2.993 -3.580 -6.582 1.00 0.00 C ATOM 168 CE LYS A 13 1.711 -4.209 -7.117 1.00 0.00 C ATOM 169 NZ LYS A 13 1.981 -5.294 -8.072 1.00 0.00 N ATOM 0 H LYS A 13 6.680 -2.902 -3.083 1.00 0.00 H new ATOM 0 HA LYS A 13 4.253 -2.168 -4.573 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.699 -3.520 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.765 -4.793 -4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.153 -5.391 -6.600 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.308 -5.100 -5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.744 -2.783 -5.881 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.545 -3.122 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.124 -4.598 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.107 -3.442 -7.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.100 -5.554 -8.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.683 -4.975 -8.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.351 -6.121 -7.562 1.00 0.00 H new ATOM 183 N CYS A 14 2.870 -3.547 -2.999 1.00 0.00 N ATOM 184 CA CYS A 14 2.055 -4.175 -1.971 1.00 0.00 C ATOM 185 C CYS A 14 1.768 -5.605 -2.412 1.00 0.00 C ATOM 186 O CYS A 14 2.014 -5.960 -3.581 1.00 0.00 O ATOM 187 CB CYS A 14 0.743 -3.413 -1.827 1.00 0.00 C ATOM 188 SG CYS A 14 0.961 -1.612 -1.717 1.00 0.00 S ATOM 0 H CYS A 14 2.330 -3.078 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 14 2.574 -4.168 -1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.103 -3.642 -2.679 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.224 -3.764 -0.935 1.00 0.00 H new ATOM 193 N TYR A 15 1.267 -6.426 -1.530 1.00 0.00 N ATOM 194 CA TYR A 15 1.002 -7.799 -1.889 1.00 0.00 C ATOM 195 C TYR A 15 -0.472 -8.050 -2.079 1.00 0.00 C ATOM 196 O TYR A 15 -0.865 -8.813 -2.963 1.00 0.00 O ATOM 197 CB TYR A 15 1.595 -8.751 -0.862 1.00 0.00 C ATOM 198 CG TYR A 15 3.098 -8.643 -0.758 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.697 -7.780 0.153 1.00 0.00 C ATOM 200 CD2 TYR A 15 3.913 -9.383 -1.591 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.066 -7.663 0.219 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.279 -9.278 -1.523 1.00 0.00 C ATOM 203 CZ TYR A 15 5.850 -8.419 -0.622 1.00 0.00 C ATOM 204 OH TYR A 15 7.209 -8.298 -0.578 1.00 0.00 O ATOM 0 H TYR A 15 1.035 -6.176 -0.569 1.00 0.00 H new ATOM 0 HA TYR A 15 1.487 -7.989 -2.846 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.153 -8.546 0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.327 -9.774 -1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.079 -7.194 0.817 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.467 -10.056 -2.309 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.521 -6.984 0.925 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.902 -9.870 -2.177 1.00 0.00 H new ATOM 0 HH TYR A 15 7.613 -8.903 -1.235 1.00 0.00 H new ATOM 214 N THR A 16 -1.285 -7.404 -1.280 1.00 0.00 N ATOM 215 CA THR A 16 -2.716 -7.569 -1.365 1.00 0.00 C ATOM 216 C THR A 16 -3.295 -6.948 -2.656 1.00 0.00 C ATOM 217 O THR A 16 -3.093 -5.750 -2.931 1.00 0.00 O ATOM 218 CB THR A 16 -3.400 -6.924 -0.152 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.840 -7.463 1.048 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.895 -7.186 -0.165 1.00 0.00 C ATOM 0 H THR A 16 -0.977 -6.753 -0.557 1.00 0.00 H new ATOM 0 HA THR A 16 -2.912 -8.641 -1.381 1.00 0.00 H new ATOM 0 HB THR A 16 -3.236 -5.847 -0.197 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.105 -6.890 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.354 -6.718 0.706 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.330 -6.768 -1.073 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.076 -8.260 -0.137 1.00 0.00 H new ATOM 228 N PRO A 17 -3.981 -7.757 -3.487 1.00 0.00 N ATOM 229 CA PRO A 17 -4.694 -7.256 -4.651 1.00 0.00 C ATOM 230 C PRO A 17 -5.898 -6.432 -4.190 1.00 0.00 C ATOM 231 O PRO A 17 -6.672 -6.865 -3.312 1.00 0.00 O ATOM 232 CB PRO A 17 -5.166 -8.527 -5.376 1.00 0.00 C ATOM 233 CG PRO A 17 -4.374 -9.637 -4.778 1.00 0.00 C ATOM 234 CD PRO A 17 -4.091 -9.221 -3.372 1.00 0.00 C ATOM 0 HA PRO A 17 -4.084 -6.616 -5.288 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.235 -8.686 -5.235 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.993 -8.455 -6.450 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.931 -10.574 -4.804 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.449 -9.800 -5.331 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.891 -9.515 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.172 -9.668 -2.994 1.00 0.00 H new ATOM 242 N GLY A 18 -6.053 -5.266 -4.745 1.00 0.00 N ATOM 243 CA GLY A 18 -7.113 -4.391 -4.322 1.00 0.00 C ATOM 244 C GLY A 18 -6.608 -3.389 -3.318 1.00 0.00 C ATOM 245 O GLY A 18 -7.386 -2.763 -2.590 1.00 0.00 O ATOM 0 H GLY A 18 -5.462 -4.897 -5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.528 -3.871 -5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.921 -4.976 -3.884 1.00 0.00 H new ATOM 249 N CYS A 19 -5.310 -3.266 -3.262 1.00 0.00 N ATOM 250 CA CYS A 19 -4.639 -2.329 -2.422 1.00 0.00 C ATOM 251 C CYS A 19 -3.608 -1.637 -3.290 1.00 0.00 C ATOM 252 O CYS A 19 -2.745 -2.296 -3.883 1.00 0.00 O ATOM 253 CB CYS A 19 -3.964 -3.060 -1.258 1.00 0.00 C ATOM 254 SG CYS A 19 -3.269 -1.973 0.020 1.00 0.00 S ATOM 0 H CYS A 19 -4.675 -3.837 -3.820 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.333 -1.606 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.692 -3.725 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.166 -3.688 -1.655 1.00 0.00 H new ATOM 259 N SER A 20 -3.713 -0.345 -3.407 1.00 0.00 N ATOM 260 CA SER A 20 -2.861 0.413 -4.281 1.00 0.00 C ATOM 261 C SER A 20 -1.606 0.884 -3.549 1.00 0.00 C ATOM 262 O SER A 20 -1.636 1.143 -2.350 1.00 0.00 O ATOM 263 CB SER A 20 -3.648 1.594 -4.808 1.00 0.00 C ATOM 264 OG SER A 20 -4.864 1.145 -5.391 1.00 0.00 O ATOM 0 H SER A 20 -4.395 0.216 -2.897 1.00 0.00 H new ATOM 0 HA SER A 20 -2.535 -0.216 -5.110 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.859 2.292 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.058 2.134 -5.548 1.00 0.00 H new ATOM 0 HG SER A 20 -5.369 1.914 -5.728 1.00 0.00 H new ATOM 270 N CYS A 21 -0.524 0.974 -4.259 1.00 0.00 N ATOM 271 CA CYS A 21 0.719 1.403 -3.681 1.00 0.00 C ATOM 272 C CYS A 21 0.948 2.883 -3.917 1.00 0.00 C ATOM 273 O CYS A 21 0.999 3.351 -5.070 1.00 0.00 O ATOM 274 CB CYS A 21 1.885 0.590 -4.255 1.00 0.00 C ATOM 275 SG CYS A 21 3.541 1.145 -3.725 1.00 0.00 S ATOM 0 H CYS A 21 -0.474 0.753 -5.254 1.00 0.00 H new ATOM 0 HA CYS A 21 0.666 1.233 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.758 -0.454 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.835 0.629 -5.343 1.00 0.00 H new ATOM 280 N ARG A 22 1.039 3.624 -2.848 1.00 0.00 N ATOM 281 CA ARG A 22 1.395 5.010 -2.902 1.00 0.00 C ATOM 282 C ARG A 22 2.589 5.160 -1.993 1.00 0.00 C ATOM 283 O ARG A 22 2.441 5.456 -0.801 1.00 0.00 O ATOM 284 CB ARG A 22 0.245 5.921 -2.441 1.00 0.00 C ATOM 285 CG ARG A 22 0.544 7.410 -2.541 1.00 0.00 C ATOM 286 CD ARG A 22 0.643 7.860 -3.981 1.00 0.00 C ATOM 287 NE ARG A 22 1.129 9.236 -4.096 1.00 0.00 N ATOM 288 CZ ARG A 22 0.562 10.191 -4.837 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.580 9.947 -5.487 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.127 11.391 -4.911 1.00 0.00 N ATOM 0 H ARG A 22 0.866 3.276 -1.905 1.00 0.00 H new ATOM 0 HA ARG A 22 1.618 5.311 -3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.640 5.699 -3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.000 5.681 -1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.240 7.974 -2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.479 7.630 -2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.313 7.193 -4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.336 7.781 -4.453 1.00 0.00 H new ATOM 0 HE ARG A 22 1.966 9.485 -3.569 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.020 9.030 -5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.011 10.678 -6.052 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.991 11.580 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.697 12.123 -5.476 1.00 0.00 H new ATOM 304 N ARG A 23 3.762 4.882 -2.543 1.00 0.00 N ATOM 305 CA ARG A 23 5.002 4.818 -1.775 1.00 0.00 C ATOM 306 C ARG A 23 5.173 6.012 -0.851 1.00 0.00 C ATOM 307 O ARG A 23 4.916 7.156 -1.246 1.00 0.00 O ATOM 308 CB ARG A 23 6.231 4.612 -2.677 1.00 0.00 C ATOM 309 CG ARG A 23 6.453 5.690 -3.726 1.00 0.00 C ATOM 310 CD ARG A 23 7.668 5.381 -4.575 1.00 0.00 C ATOM 311 NE ARG A 23 7.895 6.376 -5.629 1.00 0.00 N ATOM 312 CZ ARG A 23 8.893 6.331 -6.525 1.00 0.00 C ATOM 313 NH1 ARG A 23 9.711 5.274 -6.580 1.00 0.00 N ATOM 314 NH2 ARG A 23 9.038 7.323 -7.392 1.00 0.00 N ATOM 0 H ARG A 23 3.884 4.693 -3.538 1.00 0.00 H new ATOM 0 HA ARG A 23 4.923 3.938 -1.137 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.118 4.553 -2.047 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.134 3.651 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.572 5.770 -4.362 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.582 6.656 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.549 5.329 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.547 4.398 -5.030 1.00 0.00 H new ATOM 0 HE ARG A 23 7.246 7.161 -5.685 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.579 4.493 -5.937 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.467 5.249 -7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.393 8.113 -7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.794 7.296 -8.076 1.00 0.00 H new ATOM 328 N PRO A 24 5.567 5.771 0.400 1.00 0.00 N ATOM 329 CA PRO A 24 5.898 4.434 0.921 1.00 0.00 C ATOM 330 C PRO A 24 4.736 3.690 1.641 1.00 0.00 C ATOM 331 O PRO A 24 4.992 2.801 2.432 1.00 0.00 O ATOM 332 CB PRO A 24 6.962 4.782 1.948 1.00 0.00 C ATOM 333 CG PRO A 24 6.507 6.082 2.519 1.00 0.00 C ATOM 334 CD PRO A 24 5.768 6.802 1.423 1.00 0.00 C ATOM 0 HA PRO A 24 6.177 3.756 0.114 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.039 4.014 2.718 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.946 4.872 1.488 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.859 5.920 3.381 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.356 6.671 2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.819 7.204 1.778 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.345 7.642 1.036 1.00 0.00 H new ATOM 342 N VAL A 25 3.486 3.999 1.356 1.00 0.00 N ATOM 343 CA VAL A 25 2.380 3.347 2.090 1.00 0.00 C ATOM 344 C VAL A 25 1.365 2.711 1.118 1.00 0.00 C ATOM 345 O VAL A 25 1.157 3.207 0.021 1.00 0.00 O ATOM 346 CB VAL A 25 1.649 4.366 3.042 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.563 3.691 3.877 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.639 5.076 3.956 1.00 0.00 C ATOM 0 H VAL A 25 3.199 4.674 0.647 1.00 0.00 H new ATOM 0 HA VAL A 25 2.818 2.557 2.700 1.00 0.00 H new ATOM 0 HB VAL A 25 1.171 5.105 2.399 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.085 4.431 4.519 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.182 3.249 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.010 2.911 4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.104 5.773 4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.160 4.341 4.569 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.363 5.623 3.353 1.00 0.00 H new ATOM 358 N CYS A 26 0.777 1.602 1.495 1.00 0.00 N ATOM 359 CA CYS A 26 -0.247 1.001 0.681 1.00 0.00 C ATOM 360 C CYS A 26 -1.597 1.560 1.089 1.00 0.00 C ATOM 361 O CYS A 26 -1.877 1.726 2.279 1.00 0.00 O ATOM 362 CB CYS A 26 -0.220 -0.512 0.815 1.00 0.00 C ATOM 363 SG CYS A 26 1.330 -1.265 0.239 1.00 0.00 S ATOM 0 H CYS A 26 0.990 1.100 2.357 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.064 1.239 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.378 -0.779 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.051 -0.933 0.250 1.00 0.00 H new ATOM 368 N TYR A 27 -2.408 1.872 0.129 1.00 0.00 N ATOM 369 CA TYR A 27 -3.699 2.444 0.374 1.00 0.00 C ATOM 370 C TYR A 27 -4.754 1.688 -0.385 1.00 0.00 C ATOM 371 O TYR A 27 -4.658 1.517 -1.597 1.00 0.00 O ATOM 372 CB TYR A 27 -3.754 3.920 -0.062 1.00 0.00 C ATOM 373 CG TYR A 27 -2.889 4.885 0.728 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.573 5.100 0.390 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.413 5.607 1.786 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.795 6.002 1.082 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.645 6.506 2.489 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.338 6.702 2.131 1.00 0.00 C ATOM 379 OH TYR A 27 -0.574 7.601 2.825 1.00 0.00 O ATOM 0 H TYR A 27 -2.193 1.736 -0.859 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.882 2.381 1.447 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.463 3.978 -1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.789 4.257 0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.141 4.551 -0.434 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.446 5.462 2.065 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.236 6.158 0.801 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.070 7.053 3.317 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.113 8.009 3.534 1.00 0.00 H new ATOM 389 N LYS A 28 -5.743 1.227 0.308 1.00 0.00 N ATOM 390 CA LYS A 28 -6.857 0.623 -0.330 1.00 0.00 C ATOM 391 C LYS A 28 -7.830 1.744 -0.627 1.00 0.00 C ATOM 392 O LYS A 28 -8.325 2.406 0.305 1.00 0.00 O ATOM 393 CB LYS A 28 -7.466 -0.467 0.549 1.00 0.00 C ATOM 394 CG LYS A 28 -8.671 -1.136 -0.062 1.00 0.00 C ATOM 395 CD LYS A 28 -9.171 -2.279 0.793 1.00 0.00 C ATOM 396 CE LYS A 28 -10.336 -2.980 0.124 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.966 -3.516 -1.207 1.00 0.00 N ATOM 0 H LYS A 28 -5.798 1.260 1.326 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.571 0.119 -1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.707 -1.222 0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.750 -0.032 1.507 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.467 -0.403 -0.191 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.416 -1.508 -1.054 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.363 -2.990 0.966 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.479 -1.902 1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.684 -3.794 0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.167 -2.282 0.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.404 -2.934 -1.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.932 -3.494 -1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.302 -4.496 -1.292 1.00 0.00 H new ATOM 411 N ASN A 29 -8.014 2.013 -1.922 1.00 0.00 N ATOM 412 CA ASN A 29 -8.799 3.144 -2.466 1.00 0.00 C ATOM 413 C ASN A 29 -8.028 4.432 -2.253 1.00 0.00 C ATOM 414 O ASN A 29 -7.598 5.096 -3.203 1.00 0.00 O ATOM 415 CB ASN A 29 -10.220 3.274 -1.865 1.00 0.00 C ATOM 416 CG ASN A 29 -11.100 2.063 -2.084 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.155 1.153 -1.248 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.777 2.022 -3.191 1.00 0.00 N ATOM 0 H ASN A 29 -7.608 1.432 -2.655 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.942 2.943 -3.528 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.134 3.457 -0.794 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.708 4.147 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.377 1.222 -3.392 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.709 2.790 -3.859 1.00 0.00 H new TER 425 ASN A 29