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 H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.351 (180deg=-0.351) USER MOD Single : A 8 THR OG1 : rot 39:sc= -0.0259 USER MOD Single : A 13 LYS NZ :NH3+ -178:sc= 0.817 (180deg=0.81) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -170:sc= -0.82 USER MOD Single : A 20 SER OG : rot 20:sc= 1.23 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -110:sc= 0.114 (180deg=-0.323) USER MOD Single : A 29 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.570 4.453 -1.217 1.00 0.00 N ATOM 2 CA GLY A 1 -7.143 5.680 -0.568 1.00 0.00 C ATOM 3 C GLY A 1 -7.221 5.600 0.941 1.00 0.00 C ATOM 4 O GLY A 1 -6.822 6.524 1.639 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.497 4.562 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.118 5.905 -0.863 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.764 6.506 -0.917 1.00 0.00 H new ATOM 8 N LEU A 2 -7.719 4.501 1.440 1.00 0.00 N ATOM 9 CA LEU A 2 -7.868 4.303 2.862 1.00 0.00 C ATOM 10 C LEU A 2 -6.746 3.401 3.382 1.00 0.00 C ATOM 11 O LEU A 2 -6.356 2.434 2.716 1.00 0.00 O ATOM 12 CB LEU A 2 -9.231 3.664 3.148 1.00 0.00 C ATOM 13 CG LEU A 2 -10.469 4.448 2.705 1.00 0.00 C ATOM 14 CD1 LEU A 2 -11.718 3.614 2.919 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.579 5.758 3.467 1.00 0.00 C ATOM 0 H LEU A 2 -8.035 3.714 0.873 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.809 5.266 3.370 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.256 2.688 2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.306 3.490 4.221 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.370 4.676 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.593 4.181 2.601 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.648 2.697 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.812 3.364 3.976 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.466 6.298 3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.657 5.552 4.535 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.693 6.364 3.278 1.00 0.00 H new ATOM 27 N PRO A 3 -6.238 3.665 4.594 1.00 0.00 N ATOM 28 CA PRO A 3 -5.127 2.891 5.208 1.00 0.00 C ATOM 29 C PRO A 3 -5.584 1.510 5.735 1.00 0.00 C ATOM 30 O PRO A 3 -5.042 0.998 6.708 1.00 0.00 O ATOM 31 CB PRO A 3 -4.722 3.785 6.383 1.00 0.00 C ATOM 32 CG PRO A 3 -5.990 4.447 6.783 1.00 0.00 C ATOM 33 CD PRO A 3 -6.698 4.752 5.497 1.00 0.00 C ATOM 0 HA PRO A 3 -4.330 2.674 4.496 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.300 3.202 7.202 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.967 4.514 6.089 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.591 3.796 7.418 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -5.797 5.357 7.351 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.781 4.742 5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.430 5.736 5.113 1.00 0.00 H new ATOM 41 N ILE A 4 -6.538 0.909 5.043 1.00 0.00 N ATOM 42 CA ILE A 4 -7.120 -0.378 5.415 1.00 0.00 C ATOM 43 C ILE A 4 -6.047 -1.456 5.446 1.00 0.00 C ATOM 44 O ILE A 4 -5.973 -2.246 6.386 1.00 0.00 O ATOM 45 CB ILE A 4 -8.236 -0.793 4.404 1.00 0.00 C ATOM 46 CG1 ILE A 4 -9.313 0.295 4.302 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.864 -2.138 4.771 1.00 0.00 C ATOM 48 CD1 ILE A 4 -10.005 0.624 5.609 1.00 0.00 C ATOM 0 H ILE A 4 -6.939 1.305 4.193 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.558 -0.273 6.407 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.763 -0.906 3.429 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.856 1.204 3.909 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.064 -0.023 3.579 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.635 -2.390 4.043 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.096 -2.911 4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.309 -2.073 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.749 1.402 5.441 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.495 -0.269 5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.269 0.976 6.332 1.00 0.00 H new ATOM 60 N CYS A 5 -5.204 -1.452 4.436 1.00 0.00 N ATOM 61 CA CYS A 5 -4.144 -2.425 4.313 1.00 0.00 C ATOM 62 C CYS A 5 -3.117 -2.256 5.428 1.00 0.00 C ATOM 63 O CYS A 5 -2.844 -3.194 6.181 1.00 0.00 O ATOM 64 CB CYS A 5 -3.482 -2.297 2.943 1.00 0.00 C ATOM 65 SG CYS A 5 -4.659 -2.423 1.565 1.00 0.00 S ATOM 0 H CYS A 5 -5.236 -0.772 3.676 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.572 -3.423 4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.965 -1.339 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.725 -3.074 2.838 1.00 0.00 H new ATOM 70 N GLY A 6 -2.564 -1.048 5.549 1.00 0.00 N ATOM 71 CA GLY A 6 -1.571 -0.783 6.575 1.00 0.00 C ATOM 72 C GLY A 6 -0.231 -1.389 6.223 1.00 0.00 C ATOM 73 O GLY A 6 0.674 -1.470 7.059 1.00 0.00 O ATOM 0 H GLY A 6 -2.788 -0.250 4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.461 0.293 6.706 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.915 -1.187 7.527 1.00 0.00 H new ATOM 77 N GLU A 7 -0.110 -1.809 4.987 1.00 0.00 N ATOM 78 CA GLU A 7 1.091 -2.421 4.489 1.00 0.00 C ATOM 79 C GLU A 7 2.018 -1.382 3.947 1.00 0.00 C ATOM 80 O GLU A 7 1.643 -0.211 3.787 1.00 0.00 O ATOM 81 CB GLU A 7 0.792 -3.446 3.410 1.00 0.00 C ATOM 82 CG GLU A 7 0.044 -4.652 3.893 1.00 0.00 C ATOM 83 CD GLU A 7 0.796 -5.421 4.941 1.00 0.00 C ATOM 84 OE1 GLU A 7 1.828 -6.039 4.612 1.00 0.00 O ATOM 85 OE2 GLU A 7 0.361 -5.447 6.097 1.00 0.00 O ATOM 0 H GLU A 7 -0.854 -1.733 4.293 1.00 0.00 H new ATOM 0 HA GLU A 7 1.565 -2.934 5.325 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.213 -2.966 2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.732 -3.771 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.918 -4.339 4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.165 -5.307 3.047 1.00 0.00 H new ATOM 92 N THR A 8 3.193 -1.807 3.651 1.00 0.00 N ATOM 93 CA THR A 8 4.216 -0.938 3.170 1.00 0.00 C ATOM 94 C THR A 8 4.839 -1.461 1.879 1.00 0.00 C ATOM 95 O THR A 8 5.218 -2.624 1.794 1.00 0.00 O ATOM 96 CB THR A 8 5.317 -0.735 4.239 1.00 0.00 C ATOM 97 OG1 THR A 8 5.736 -2.012 4.767 1.00 0.00 O ATOM 98 CG2 THR A 8 4.836 0.158 5.378 1.00 0.00 C ATOM 0 H THR A 8 3.480 -2.782 3.736 1.00 0.00 H new ATOM 0 HA THR A 8 3.746 0.022 2.957 1.00 0.00 H new ATOM 0 HB THR A 8 6.161 -0.242 3.756 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.763 -2.672 4.043 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.636 0.278 6.109 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.557 1.134 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.971 -0.299 5.858 1.00 0.00 H new ATOM 106 N CYS A 9 4.960 -0.598 0.897 1.00 0.00 N ATOM 107 CA CYS A 9 5.589 -0.937 -0.380 1.00 0.00 C ATOM 108 C CYS A 9 7.092 -0.739 -0.239 1.00 0.00 C ATOM 109 O CYS A 9 7.679 0.112 -0.910 1.00 0.00 O ATOM 110 CB CYS A 9 5.118 -0.006 -1.496 1.00 0.00 C ATOM 111 SG CYS A 9 3.336 0.121 -1.769 1.00 0.00 S ATOM 0 H CYS A 9 4.627 0.365 0.951 1.00 0.00 H new ATOM 0 HA CYS A 9 5.325 -1.965 -0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.500 0.993 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.580 -0.334 -2.427 1.00 0.00 H new ATOM 116 N LEU A 10 7.703 -1.508 0.629 1.00 0.00 N ATOM 117 CA LEU A 10 9.112 -1.338 0.966 1.00 0.00 C ATOM 118 C LEU A 10 10.034 -1.502 -0.234 1.00 0.00 C ATOM 119 O LEU A 10 10.999 -0.755 -0.389 1.00 0.00 O ATOM 120 CB LEU A 10 9.524 -2.297 2.086 1.00 0.00 C ATOM 121 CG LEU A 10 8.817 -2.111 3.433 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.268 -3.173 4.415 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.087 -0.720 4.000 1.00 0.00 C ATOM 0 H LEU A 10 7.245 -2.272 1.127 1.00 0.00 H new ATOM 0 HA LEU A 10 9.222 -0.311 1.314 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.348 -3.317 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.597 -2.195 2.246 1.00 0.00 H new ATOM 0 HG LEU A 10 7.744 -2.213 3.272 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.758 -3.028 5.367 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.026 -4.160 4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.345 -3.096 4.565 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.575 -0.611 4.956 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.159 -0.588 4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.720 0.034 3.304 1.00 0.00 H new ATOM 135 N LEU A 11 9.727 -2.443 -1.095 1.00 0.00 N ATOM 136 CA LEU A 11 10.599 -2.714 -2.220 1.00 0.00 C ATOM 137 C LEU A 11 10.060 -2.166 -3.544 1.00 0.00 C ATOM 138 O LEU A 11 10.686 -2.337 -4.588 1.00 0.00 O ATOM 139 CB LEU A 11 10.913 -4.204 -2.318 1.00 0.00 C ATOM 140 CG LEU A 11 11.631 -4.826 -1.114 1.00 0.00 C ATOM 141 CD1 LEU A 11 11.809 -6.314 -1.323 1.00 0.00 C ATOM 142 CD2 LEU A 11 12.982 -4.158 -0.877 1.00 0.00 C ATOM 0 H LEU A 11 8.893 -3.028 -1.043 1.00 0.00 H new ATOM 0 HA LEU A 11 11.529 -2.178 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.978 -4.742 -2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.526 -4.367 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 11 11.015 -4.665 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 11 12.320 -6.744 -0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.833 -6.785 -1.438 1.00 0.00 H new ATOM 0 HD13 LEU A 11 12.403 -6.487 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.470 -4.618 -0.018 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.609 -4.282 -1.760 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.834 -3.096 -0.684 1.00 0.00 H new ATOM 154 N GLY A 12 8.919 -1.508 -3.512 1.00 0.00 N ATOM 155 CA GLY A 12 8.419 -0.897 -4.726 1.00 0.00 C ATOM 156 C GLY A 12 6.972 -1.198 -5.013 1.00 0.00 C ATOM 157 O GLY A 12 6.252 -0.339 -5.515 1.00 0.00 O ATOM 0 H GLY A 12 8.335 -1.384 -2.685 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.548 0.183 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.024 -1.237 -5.567 1.00 0.00 H new ATOM 161 N LYS A 13 6.540 -2.388 -4.698 1.00 0.00 N ATOM 162 CA LYS A 13 5.175 -2.787 -4.969 1.00 0.00 C ATOM 163 C LYS A 13 4.458 -3.056 -3.664 1.00 0.00 C ATOM 164 O LYS A 13 5.098 -3.363 -2.651 1.00 0.00 O ATOM 165 CB LYS A 13 5.151 -4.050 -5.863 1.00 0.00 C ATOM 166 CG LYS A 13 3.748 -4.580 -6.183 1.00 0.00 C ATOM 167 CD LYS A 13 3.778 -5.845 -7.012 1.00 0.00 C ATOM 168 CE LYS A 13 2.382 -6.419 -7.213 1.00 0.00 C ATOM 169 NZ LYS A 13 1.757 -6.864 -5.943 1.00 0.00 N ATOM 0 H LYS A 13 7.111 -3.105 -4.251 1.00 0.00 H new ATOM 0 HA LYS A 13 4.666 -1.981 -5.498 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.663 -3.826 -6.799 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.719 -4.839 -5.370 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.216 -4.773 -5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.187 -3.813 -6.718 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.228 -5.634 -7.982 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.409 -6.586 -6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.748 -5.666 -7.681 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.436 -7.262 -7.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.823 -7.277 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.362 -7.578 -5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.647 -6.049 -5.306 1.00 0.00 H new ATOM 183 N CYS A 14 3.161 -2.899 -3.667 1.00 0.00 N ATOM 184 CA CYS A 14 2.371 -3.239 -2.534 1.00 0.00 C ATOM 185 C CYS A 14 2.132 -4.731 -2.549 1.00 0.00 C ATOM 186 O CYS A 14 1.949 -5.345 -3.622 1.00 0.00 O ATOM 187 CB CYS A 14 1.046 -2.496 -2.527 1.00 0.00 C ATOM 188 SG CYS A 14 0.048 -2.830 -1.049 1.00 0.00 S ATOM 0 H CYS A 14 2.632 -2.532 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 14 2.906 -2.947 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.237 -1.425 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.476 -2.774 -3.413 1.00 0.00 H new ATOM 193 N TYR A 15 2.145 -5.316 -1.391 1.00 0.00 N ATOM 194 CA TYR A 15 2.023 -6.741 -1.263 1.00 0.00 C ATOM 195 C TYR A 15 0.570 -7.188 -1.239 1.00 0.00 C ATOM 196 O TYR A 15 0.259 -8.312 -1.624 1.00 0.00 O ATOM 197 CB TYR A 15 2.791 -7.213 -0.030 1.00 0.00 C ATOM 198 CG TYR A 15 4.245 -6.787 -0.075 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.735 -5.797 0.763 1.00 0.00 C ATOM 200 CD2 TYR A 15 5.112 -7.349 -0.990 1.00 0.00 C ATOM 201 CE1 TYR A 15 6.052 -5.388 0.681 1.00 0.00 C ATOM 202 CE2 TYR A 15 6.422 -6.951 -1.069 1.00 0.00 C ATOM 203 CZ TYR A 15 6.887 -5.972 -0.237 1.00 0.00 C ATOM 204 OH TYR A 15 8.192 -5.566 -0.340 1.00 0.00 O ATOM 0 H TYR A 15 2.241 -4.821 -0.505 1.00 0.00 H new ATOM 0 HA TYR A 15 2.464 -7.208 -2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.322 -6.809 0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.733 -8.299 0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.079 -5.340 1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.751 -8.118 -1.657 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.422 -4.613 1.336 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.085 -7.410 -1.787 1.00 0.00 H new ATOM 0 HH TYR A 15 8.642 -6.085 -1.039 1.00 0.00 H new ATOM 214 N THR A 16 -0.317 -6.304 -0.846 1.00 0.00 N ATOM 215 CA THR A 16 -1.716 -6.632 -0.791 1.00 0.00 C ATOM 216 C THR A 16 -2.393 -6.318 -2.139 1.00 0.00 C ATOM 217 O THR A 16 -2.319 -5.182 -2.633 1.00 0.00 O ATOM 218 CB THR A 16 -2.405 -5.848 0.340 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.689 -6.085 1.565 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.856 -6.295 0.511 1.00 0.00 C ATOM 0 H THR A 16 -0.091 -5.351 -0.560 1.00 0.00 H new ATOM 0 HA THR A 16 -1.813 -7.699 -0.589 1.00 0.00 H new ATOM 0 HB THR A 16 -2.400 -4.787 0.089 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.201 -5.724 2.318 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.320 -5.725 1.316 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.402 -6.122 -0.417 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.883 -7.357 0.755 1.00 0.00 H new ATOM 228 N PRO A 17 -3.009 -7.324 -2.770 1.00 0.00 N ATOM 229 CA PRO A 17 -3.724 -7.132 -4.023 1.00 0.00 C ATOM 230 C PRO A 17 -5.057 -6.409 -3.795 1.00 0.00 C ATOM 231 O PRO A 17 -5.760 -6.667 -2.802 1.00 0.00 O ATOM 232 CB PRO A 17 -3.951 -8.552 -4.528 1.00 0.00 C ATOM 233 CG PRO A 17 -3.966 -9.393 -3.304 1.00 0.00 C ATOM 234 CD PRO A 17 -3.043 -8.735 -2.323 1.00 0.00 C ATOM 0 HA PRO A 17 -3.173 -6.513 -4.732 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.891 -8.632 -5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.159 -8.861 -5.210 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.975 -9.468 -2.897 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.636 -10.408 -3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.414 -8.823 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.051 -9.186 -2.342 1.00 0.00 H new ATOM 242 N GLY A 18 -5.391 -5.502 -4.692 1.00 0.00 N ATOM 243 CA GLY A 18 -6.604 -4.716 -4.553 1.00 0.00 C ATOM 244 C GLY A 18 -6.378 -3.542 -3.628 1.00 0.00 C ATOM 245 O GLY A 18 -7.315 -2.984 -3.053 1.00 0.00 O ATOM 0 H GLY A 18 -4.841 -5.290 -5.524 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.925 -4.358 -5.531 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.406 -5.343 -4.164 1.00 0.00 H new ATOM 249 N CYS A 19 -5.133 -3.187 -3.485 1.00 0.00 N ATOM 250 CA CYS A 19 -4.718 -2.125 -2.629 1.00 0.00 C ATOM 251 C CYS A 19 -3.712 -1.301 -3.413 1.00 0.00 C ATOM 252 O CYS A 19 -2.752 -1.863 -3.971 1.00 0.00 O ATOM 253 CB CYS A 19 -4.077 -2.742 -1.375 1.00 0.00 C ATOM 254 SG CYS A 19 -3.694 -1.593 -0.016 1.00 0.00 S ATOM 0 H CYS A 19 -4.363 -3.643 -3.975 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.546 -1.491 -2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.746 -3.513 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.154 -3.240 -1.672 1.00 0.00 H new ATOM 259 N SER A 20 -3.937 -0.009 -3.507 1.00 0.00 N ATOM 260 CA SER A 20 -3.086 0.836 -4.286 1.00 0.00 C ATOM 261 C SER A 20 -1.857 1.268 -3.502 1.00 0.00 C ATOM 262 O SER A 20 -1.930 1.585 -2.311 1.00 0.00 O ATOM 263 CB SER A 20 -3.874 2.019 -4.889 1.00 0.00 C ATOM 264 OG SER A 20 -4.675 2.687 -3.917 1.00 0.00 O ATOM 0 H SER A 20 -4.709 0.473 -3.047 1.00 0.00 H new ATOM 0 HA SER A 20 -2.712 0.257 -5.130 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.176 2.730 -5.332 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.512 1.655 -5.694 1.00 0.00 H new ATOM 0 HG SER A 20 -4.337 2.485 -3.020 1.00 0.00 H new ATOM 270 N CYS A 21 -0.746 1.246 -4.153 1.00 0.00 N ATOM 271 CA CYS A 21 0.495 1.573 -3.536 1.00 0.00 C ATOM 272 C CYS A 21 0.751 3.061 -3.606 1.00 0.00 C ATOM 273 O CYS A 21 0.581 3.691 -4.657 1.00 0.00 O ATOM 274 CB CYS A 21 1.632 0.818 -4.212 1.00 0.00 C ATOM 275 SG CYS A 21 3.274 1.161 -3.512 1.00 0.00 S ATOM 0 H CYS A 21 -0.671 0.998 -5.140 1.00 0.00 H new ATOM 0 HA CYS A 21 0.445 1.279 -2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.435 -0.252 -4.141 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.641 1.071 -5.272 1.00 0.00 H new ATOM 280 N ARG A 22 1.098 3.620 -2.495 1.00 0.00 N ATOM 281 CA ARG A 22 1.507 4.983 -2.400 1.00 0.00 C ATOM 282 C ARG A 22 2.754 4.940 -1.559 1.00 0.00 C ATOM 283 O ARG A 22 2.713 5.215 -0.356 1.00 0.00 O ATOM 284 CB ARG A 22 0.420 5.816 -1.723 1.00 0.00 C ATOM 285 CG ARG A 22 0.619 7.316 -1.795 1.00 0.00 C ATOM 286 CD ARG A 22 -0.479 8.046 -1.041 1.00 0.00 C ATOM 287 NE ARG A 22 -1.838 7.664 -1.486 1.00 0.00 N ATOM 288 CZ ARG A 22 -2.978 8.208 -1.027 1.00 0.00 C ATOM 289 NH1 ARG A 22 -2.938 9.206 -0.146 1.00 0.00 N ATOM 290 NH2 ARG A 22 -4.155 7.755 -1.454 1.00 0.00 N ATOM 0 H ARG A 22 1.105 3.128 -1.602 1.00 0.00 H new ATOM 0 HA ARG A 22 1.684 5.440 -3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.540 5.571 -2.178 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.360 5.523 -0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.590 7.578 -1.375 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.625 7.636 -2.837 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.380 7.839 0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.349 9.120 -1.171 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.915 6.934 -2.194 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.040 9.560 0.183 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.806 9.616 0.200 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.193 6.993 -2.131 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.019 8.170 -1.104 1.00 0.00 H new ATOM 304 N ARG A 23 3.837 4.469 -2.188 1.00 0.00 N ATOM 305 CA ARG A 23 5.080 4.143 -1.530 1.00 0.00 C ATOM 306 C ARG A 23 5.512 5.246 -0.558 1.00 0.00 C ATOM 307 O ARG A 23 5.579 6.423 -0.926 1.00 0.00 O ATOM 308 CB ARG A 23 6.164 3.850 -2.568 1.00 0.00 C ATOM 309 CG ARG A 23 7.375 3.162 -2.004 1.00 0.00 C ATOM 310 CD ARG A 23 8.405 2.838 -3.069 1.00 0.00 C ATOM 311 NE ARG A 23 9.505 2.033 -2.513 1.00 0.00 N ATOM 312 CZ ARG A 23 10.600 1.639 -3.173 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.787 1.992 -4.439 1.00 0.00 N ATOM 314 NH2 ARG A 23 11.497 0.870 -2.569 1.00 0.00 N ATOM 0 H ARG A 23 3.860 4.304 -3.194 1.00 0.00 H new ATOM 0 HA ARG A 23 4.925 3.244 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.740 3.229 -3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.473 4.787 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.830 3.798 -1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.068 2.242 -1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.930 2.295 -3.886 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.802 3.762 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 23 9.425 1.750 -1.536 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.093 2.568 -4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.625 1.687 -4.935 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.351 0.580 -1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.332 0.569 -3.072 1.00 0.00 H new ATOM 328 N PRO A 24 5.856 4.872 0.673 1.00 0.00 N ATOM 329 CA PRO A 24 5.966 3.477 1.087 1.00 0.00 C ATOM 330 C PRO A 24 4.705 2.851 1.739 1.00 0.00 C ATOM 331 O PRO A 24 4.814 1.809 2.341 1.00 0.00 O ATOM 332 CB PRO A 24 7.076 3.563 2.121 1.00 0.00 C ATOM 333 CG PRO A 24 6.844 4.877 2.802 1.00 0.00 C ATOM 334 CD PRO A 24 6.186 5.783 1.780 1.00 0.00 C ATOM 0 HA PRO A 24 6.133 2.833 0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.027 2.734 2.827 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.060 3.525 1.653 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.206 4.753 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.784 5.304 3.151 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.294 6.263 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.858 6.579 1.458 1.00 0.00 H new ATOM 342 N VAL A 25 3.535 3.433 1.595 1.00 0.00 N ATOM 343 CA VAL A 25 2.356 2.890 2.294 1.00 0.00 C ATOM 344 C VAL A 25 1.295 2.352 1.303 1.00 0.00 C ATOM 345 O VAL A 25 1.148 2.860 0.199 1.00 0.00 O ATOM 346 CB VAL A 25 1.716 3.958 3.249 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.573 3.374 4.080 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.769 4.567 4.165 1.00 0.00 C ATOM 0 H VAL A 25 3.360 4.258 1.022 1.00 0.00 H new ATOM 0 HA VAL A 25 2.706 2.053 2.898 1.00 0.00 H new ATOM 0 HB VAL A 25 1.300 4.741 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.160 4.149 4.726 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.207 3.002 3.415 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.950 2.554 4.692 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.301 5.304 4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.222 3.782 4.771 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.538 5.051 3.564 1.00 0.00 H new ATOM 358 N CYS A 26 0.609 1.301 1.691 1.00 0.00 N ATOM 359 CA CYS A 26 -0.465 0.730 0.898 1.00 0.00 C ATOM 360 C CYS A 26 -1.819 1.286 1.323 1.00 0.00 C ATOM 361 O CYS A 26 -2.236 1.129 2.493 1.00 0.00 O ATOM 362 CB CYS A 26 -0.499 -0.779 1.048 1.00 0.00 C ATOM 363 SG CYS A 26 0.919 -1.664 0.359 1.00 0.00 S ATOM 0 H CYS A 26 0.779 0.813 2.570 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.273 0.996 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.574 -1.019 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.405 -1.153 0.571 1.00 0.00 H new ATOM 368 N TYR A 27 -2.511 1.892 0.386 1.00 0.00 N ATOM 369 CA TYR A 27 -3.821 2.439 0.613 1.00 0.00 C ATOM 370 C TYR A 27 -4.831 1.745 -0.262 1.00 0.00 C ATOM 371 O TYR A 27 -4.715 1.737 -1.475 1.00 0.00 O ATOM 372 CB TYR A 27 -3.864 3.942 0.334 1.00 0.00 C ATOM 373 CG TYR A 27 -3.163 4.793 1.356 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.826 5.112 1.229 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.856 5.292 2.444 1.00 0.00 C ATOM 376 CE1 TYR A 27 -1.198 5.899 2.163 1.00 0.00 C ATOM 377 CE2 TYR A 27 -3.241 6.076 3.383 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.909 6.380 3.239 1.00 0.00 C ATOM 379 OH TYR A 27 -1.284 7.163 4.164 1.00 0.00 O ATOM 0 H TYR A 27 -2.172 2.019 -0.567 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.063 2.278 1.663 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.417 4.129 -0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.906 4.256 0.273 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.267 4.738 0.384 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.905 5.058 2.555 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.151 6.139 2.054 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.798 6.452 4.229 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.924 7.422 4.860 1.00 0.00 H new ATOM 389 N LYS A 28 -5.816 1.183 0.335 1.00 0.00 N ATOM 390 CA LYS A 28 -6.857 0.527 -0.390 1.00 0.00 C ATOM 391 C LYS A 28 -7.946 1.528 -0.623 1.00 0.00 C ATOM 392 O LYS A 28 -8.563 1.996 0.340 1.00 0.00 O ATOM 393 CB LYS A 28 -7.395 -0.657 0.395 1.00 0.00 C ATOM 394 CG LYS A 28 -8.532 -1.362 -0.296 1.00 0.00 C ATOM 395 CD LYS A 28 -9.033 -2.530 0.512 1.00 0.00 C ATOM 396 CE LYS A 28 -10.170 -3.214 -0.207 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.757 -3.751 -1.518 1.00 0.00 N ATOM 0 H LYS A 28 -5.930 1.161 1.348 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.473 0.147 -1.337 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.587 -1.368 0.567 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.731 -0.313 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.348 -0.659 -0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.204 -1.710 -1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.222 -3.238 0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.367 -2.187 1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.553 -4.025 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.987 -2.506 -0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.199 -3.193 -2.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.722 -3.696 -1.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.059 -4.743 -1.597 1.00 0.00 H new ATOM 411 N ASN A 29 -8.127 1.923 -1.882 1.00 0.00 N ATOM 412 CA ASN A 29 -9.140 2.918 -2.274 1.00 0.00 C ATOM 413 C ASN A 29 -8.827 4.278 -1.597 1.00 0.00 C ATOM 414 O ASN A 29 -9.672 5.145 -1.447 1.00 0.00 O ATOM 415 CB ASN A 29 -10.554 2.383 -1.914 1.00 0.00 C ATOM 416 CG ASN A 29 -11.711 3.268 -2.348 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.638 4.001 -3.344 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.790 3.185 -1.624 1.00 0.00 N ATOM 0 H ASN A 29 -7.578 1.566 -2.664 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.117 3.083 -3.351 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.679 1.400 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.609 2.245 -0.834 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.613 3.735 -1.870 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.812 2.570 -0.811 1.00 0.00 H new