USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 20 THR OG1 : rot -72:sc= -1.31! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -133:sc= -3.62! (180deg=-11.2!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= 0.0507 K(o=-0.075,f=-14!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ -171:sc= -0.126! (180deg=-0.684!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 143:sc= -0.247! (180deg=-2.06!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= 0.243! (180deg=-0.599!) USER MOD Single : A 23 ASN :FLIP amide:sc= -2.44! C(o=-3!,f=-2.4!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -105:sc= -0.761! (180deg=-4.07!) USER MOD Single : A 33 LYS NZ :NH3+ 136:sc= 0.171! (180deg=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.691 7.989 -1.017 1.00 0.44 N ATOM 38 CA GLY A 4 4.028 6.979 -0.189 1.00 0.38 C ATOM 39 C GLY A 4 3.553 5.768 -0.992 1.00 0.30 C ATOM 40 O GLY A 4 3.901 4.638 -0.670 1.00 0.31 O ATOM 0 HA2 GLY A 4 4.716 6.646 0.588 1.00 0.38 H new ATOM 0 HA3 GLY A 4 3.174 7.433 0.314 1.00 0.38 H new ATOM 44 N CYS A 5 2.745 6.005 -2.022 1.00 0.32 N ATOM 45 CA CYS A 5 2.210 4.915 -2.840 1.00 0.32 C ATOM 46 C CYS A 5 3.306 3.962 -3.312 1.00 0.30 C ATOM 47 O CYS A 5 3.036 2.795 -3.584 1.00 0.35 O ATOM 48 CB CYS A 5 1.471 5.483 -4.055 1.00 0.39 C ATOM 49 SG CYS A 5 0.306 6.768 -3.525 1.00 0.35 S ATOM 0 H CYS A 5 2.446 6.937 -2.311 1.00 0.32 H new ATOM 0 HA CYS A 5 1.519 4.350 -2.214 1.00 0.32 H new ATOM 0 HB2 CYS A 5 2.186 5.899 -4.765 1.00 0.39 H new ATOM 0 HB3 CYS A 5 0.936 4.686 -4.571 1.00 0.39 H new ATOM 54 N ALA A 6 4.534 4.453 -3.395 1.00 0.29 N ATOM 55 CA ALA A 6 5.654 3.616 -3.818 1.00 0.32 C ATOM 56 C ALA A 6 6.265 2.929 -2.598 1.00 0.27 C ATOM 57 O ALA A 6 6.567 1.728 -2.606 1.00 0.30 O ATOM 58 CB ALA A 6 6.701 4.480 -4.522 1.00 0.40 C ATOM 0 H ALA A 6 4.782 5.418 -3.178 1.00 0.29 H new ATOM 0 HA ALA A 6 5.302 2.854 -4.513 1.00 0.32 H new ATOM 0 HB1 ALA A 6 7.536 3.855 -4.837 1.00 0.40 H new ATOM 0 HB2 ALA A 6 6.253 4.955 -5.395 1.00 0.40 H new ATOM 0 HB3 ALA A 6 7.061 5.247 -3.836 1.00 0.40 H new ATOM 64 N GLU A 7 6.417 3.701 -1.535 1.00 0.27 N ATOM 65 CA GLU A 7 6.965 3.180 -0.293 1.00 0.28 C ATOM 66 C GLU A 7 5.948 2.256 0.375 1.00 0.26 C ATOM 67 O GLU A 7 6.307 1.262 1.001 1.00 0.36 O ATOM 68 CB GLU A 7 7.324 4.345 0.633 1.00 0.36 C ATOM 69 CG GLU A 7 8.015 5.435 -0.194 1.00 0.62 C ATOM 70 CD GLU A 7 9.047 6.176 0.644 1.00 0.67 C ATOM 71 OE1 GLU A 7 8.664 6.801 1.616 1.00 1.13 O ATOM 72 OE2 GLU A 7 10.211 6.130 0.287 1.00 0.93 O ATOM 0 H GLU A 7 6.169 4.690 -1.507 1.00 0.27 H new ATOM 0 HA GLU A 7 7.867 2.605 -0.503 1.00 0.28 H new ATOM 0 HB2 GLU A 7 6.426 4.742 1.106 1.00 0.36 H new ATOM 0 HB3 GLU A 7 7.981 4.003 1.433 1.00 0.36 H new ATOM 0 HG2 GLU A 7 8.498 4.987 -1.062 1.00 0.62 H new ATOM 0 HG3 GLU A 7 7.272 6.138 -0.570 1.00 0.62 H new ATOM 79 N CYS A 8 4.670 2.596 0.218 1.00 0.24 N ATOM 80 CA CYS A 8 3.586 1.807 0.792 1.00 0.30 C ATOM 81 C CYS A 8 3.775 0.323 0.495 1.00 0.33 C ATOM 82 O CYS A 8 3.873 -0.490 1.415 1.00 0.39 O ATOM 83 CB CYS A 8 2.239 2.294 0.260 1.00 0.35 C ATOM 84 SG CYS A 8 1.274 2.918 1.651 1.00 0.47 S ATOM 0 H CYS A 8 4.361 3.416 -0.304 1.00 0.24 H new ATOM 0 HA CYS A 8 3.603 1.938 1.874 1.00 0.30 H new ATOM 0 HB2 CYS A 8 2.385 3.078 -0.483 1.00 0.35 H new ATOM 0 HB3 CYS A 8 1.709 1.480 -0.235 1.00 0.35 H new ATOM 89 N PRO A 9 3.857 -0.044 -0.761 1.00 0.32 N ATOM 90 CA PRO A 9 4.077 -1.462 -1.157 1.00 0.38 C ATOM 91 C PRO A 9 5.426 -1.943 -0.642 1.00 0.33 C ATOM 92 O PRO A 9 5.549 -3.059 -0.134 1.00 0.39 O ATOM 93 CB PRO A 9 4.035 -1.449 -2.690 1.00 0.45 C ATOM 94 CG PRO A 9 4.225 -0.024 -3.095 1.00 0.38 C ATOM 95 CD PRO A 9 3.753 0.841 -1.928 1.00 0.31 C ATOM 0 HA PRO A 9 3.330 -2.139 -0.742 1.00 0.38 H new ATOM 0 HB2 PRO A 9 4.819 -2.081 -3.107 1.00 0.45 H new ATOM 0 HB3 PRO A 9 3.084 -1.836 -3.058 1.00 0.45 H new ATOM 0 HG2 PRO A 9 5.272 0.175 -3.323 1.00 0.38 H new ATOM 0 HG3 PRO A 9 3.654 0.200 -3.996 1.00 0.38 H new ATOM 0 HD2 PRO A 9 4.376 1.728 -1.812 1.00 0.31 H new ATOM 0 HD3 PRO A 9 2.730 1.187 -2.076 1.00 0.31 H new ATOM 103 N MET A 10 6.433 -1.073 -0.742 1.00 0.29 N ATOM 104 CA MET A 10 7.761 -1.406 -0.245 1.00 0.30 C ATOM 105 C MET A 10 7.693 -1.659 1.259 1.00 0.30 C ATOM 106 O MET A 10 8.331 -2.570 1.781 1.00 0.41 O ATOM 107 CB MET A 10 8.725 -0.255 -0.538 1.00 0.34 C ATOM 108 CG MET A 10 9.084 -0.254 -2.027 1.00 0.50 C ATOM 109 SD MET A 10 10.863 -0.005 -2.220 1.00 1.52 S ATOM 110 CE MET A 10 10.877 0.052 -4.025 1.00 1.98 C ATOM 0 H MET A 10 6.353 -0.145 -1.158 1.00 0.29 H new ATOM 0 HA MET A 10 8.121 -2.306 -0.744 1.00 0.30 H new ATOM 0 HB2 MET A 10 8.267 0.695 -0.263 1.00 0.34 H new ATOM 0 HB3 MET A 10 9.627 -0.360 0.064 1.00 0.34 H new ATOM 0 HG2 MET A 10 8.787 -1.198 -2.484 1.00 0.50 H new ATOM 0 HG3 MET A 10 8.538 0.536 -2.543 1.00 0.50 H new ATOM 0 HE1 MET A 10 11.898 0.202 -4.376 1.00 1.98 H new ATOM 0 HE2 MET A 10 10.491 -0.887 -4.422 1.00 1.98 H new ATOM 0 HE3 MET A 10 10.250 0.875 -4.368 1.00 1.98 H new ATOM 120 N HIS A 11 6.892 -0.848 1.940 1.00 0.28 N ATOM 121 CA HIS A 11 6.711 -0.978 3.383 1.00 0.30 C ATOM 122 C HIS A 11 5.721 -2.102 3.700 1.00 0.28 C ATOM 123 O HIS A 11 5.149 -2.155 4.795 1.00 0.32 O ATOM 124 CB HIS A 11 6.197 0.346 3.955 1.00 0.38 C ATOM 125 CG HIS A 11 6.742 0.555 5.342 1.00 0.53 C ATOM 126 ND1 HIS A 11 7.250 -0.486 6.108 1.00 0.71 N ATOM 127 CD2 HIS A 11 6.862 1.682 6.113 1.00 1.18 C ATOM 128 CE1 HIS A 11 7.648 0.036 7.284 1.00 0.73 C ATOM 129 NE2 HIS A 11 7.433 1.354 7.338 1.00 1.12 N ATOM 0 H HIS A 11 6.356 -0.091 1.516 1.00 0.28 H new ATOM 0 HA HIS A 11 7.670 -1.223 3.839 1.00 0.30 H new ATOM 0 HB2 HIS A 11 6.497 1.171 3.309 1.00 0.38 H new ATOM 0 HB3 HIS A 11 5.107 0.342 3.981 1.00 0.38 H new ATOM 0 HD2 HIS A 11 6.559 2.675 5.814 1.00 1.18 H new ATOM 0 HE1 HIS A 11 8.087 -0.540 8.085 1.00 0.73 H new ATOM 0 HE2 HIS A 11 7.643 1.984 8.112 1.00 1.12 H new ATOM 137 N CYS A 12 5.532 -3.009 2.745 1.00 0.27 N ATOM 138 CA CYS A 12 4.619 -4.139 2.931 1.00 0.27 C ATOM 139 C CYS A 12 5.408 -5.379 3.342 1.00 0.30 C ATOM 140 O CYS A 12 6.545 -5.573 2.919 1.00 0.34 O ATOM 141 CB CYS A 12 3.823 -4.419 1.657 1.00 0.27 C ATOM 142 SG CYS A 12 2.105 -4.783 2.105 1.00 0.28 S ATOM 0 H CYS A 12 5.996 -2.986 1.837 1.00 0.27 H new ATOM 0 HA CYS A 12 3.912 -3.883 3.720 1.00 0.27 H new ATOM 0 HB2 CYS A 12 3.864 -3.558 0.990 1.00 0.27 H new ATOM 0 HB3 CYS A 12 4.258 -5.261 1.118 1.00 0.27 H new ATOM 147 N LYS A 13 4.812 -6.186 4.206 1.00 0.31 N ATOM 148 CA LYS A 13 5.484 -7.379 4.721 1.00 0.36 C ATOM 149 C LYS A 13 5.085 -8.650 3.956 1.00 0.35 C ATOM 150 O LYS A 13 3.929 -8.834 3.567 1.00 0.32 O ATOM 151 CB LYS A 13 5.156 -7.528 6.213 1.00 0.41 C ATOM 152 CG LYS A 13 6.030 -6.563 7.035 1.00 0.47 C ATOM 153 CD LYS A 13 5.455 -5.134 6.976 1.00 0.48 C ATOM 154 CE LYS A 13 6.582 -4.129 6.700 1.00 0.59 C ATOM 155 NZ LYS A 13 6.052 -2.734 6.811 1.00 0.55 N ATOM 0 H LYS A 13 3.869 -6.042 4.567 1.00 0.31 H new ATOM 0 HA LYS A 13 6.558 -7.254 4.581 1.00 0.36 H new ATOM 0 HB2 LYS A 13 4.101 -7.316 6.386 1.00 0.41 H new ATOM 0 HB3 LYS A 13 5.331 -8.555 6.533 1.00 0.41 H new ATOM 0 HG2 LYS A 13 6.079 -6.899 8.071 1.00 0.47 H new ATOM 0 HG3 LYS A 13 7.050 -6.568 6.649 1.00 0.47 H new ATOM 0 HD2 LYS A 13 4.698 -5.069 6.194 1.00 0.48 H new ATOM 0 HD3 LYS A 13 4.962 -4.892 7.918 1.00 0.48 H new ATOM 0 HE2 LYS A 13 7.396 -4.277 7.410 1.00 0.59 H new ATOM 0 HE3 LYS A 13 6.994 -4.294 5.704 1.00 0.59 H new ATOM 0 HZ1 LYS A 13 6.772 -2.062 6.477 1.00 0.55 H new ATOM 0 HZ2 LYS A 13 5.195 -2.641 6.230 1.00 0.55 H new ATOM 0 HZ3 LYS A 13 5.821 -2.528 7.804 1.00 0.55 H new ATOM 169 N GLY A 14 6.083 -9.511 3.736 1.00 0.41 N ATOM 170 CA GLY A 14 5.908 -10.774 3.005 1.00 0.42 C ATOM 171 C GLY A 14 4.591 -11.481 3.325 1.00 0.39 C ATOM 172 O GLY A 14 4.141 -11.491 4.473 1.00 0.42 O ATOM 0 H GLY A 14 7.037 -9.354 4.059 1.00 0.41 H new ATOM 0 HA2 GLY A 14 5.955 -10.575 1.934 1.00 0.42 H new ATOM 0 HA3 GLY A 14 6.737 -11.441 3.242 1.00 0.42 H new ATOM 176 N LYS A 15 4.007 -12.076 2.276 1.00 0.37 N ATOM 177 CA LYS A 15 2.738 -12.825 2.353 1.00 0.37 C ATOM 178 C LYS A 15 1.533 -11.907 2.149 1.00 0.31 C ATOM 179 O LYS A 15 0.455 -12.370 1.783 1.00 0.34 O ATOM 180 CB LYS A 15 2.591 -13.584 3.683 1.00 0.45 C ATOM 181 CG LYS A 15 3.621 -14.721 3.755 1.00 0.55 C ATOM 182 CD LYS A 15 4.717 -14.393 4.779 1.00 0.61 C ATOM 183 CE LYS A 15 4.090 -14.111 6.148 1.00 0.65 C ATOM 184 NZ LYS A 15 4.204 -12.653 6.449 1.00 0.68 N ATOM 0 H LYS A 15 4.405 -12.052 1.337 1.00 0.37 H new ATOM 0 HA LYS A 15 2.766 -13.556 1.545 1.00 0.37 H new ATOM 0 HB2 LYS A 15 2.733 -12.900 4.519 1.00 0.45 H new ATOM 0 HB3 LYS A 15 1.583 -13.989 3.771 1.00 0.45 H new ATOM 0 HG2 LYS A 15 3.125 -15.652 4.031 1.00 0.55 H new ATOM 0 HG3 LYS A 15 4.068 -14.877 2.773 1.00 0.55 H new ATOM 0 HD2 LYS A 15 5.416 -15.226 4.855 1.00 0.61 H new ATOM 0 HD3 LYS A 15 5.289 -13.527 4.447 1.00 0.61 H new ATOM 0 HE2 LYS A 15 3.043 -14.414 6.151 1.00 0.65 H new ATOM 0 HE3 LYS A 15 4.593 -14.694 6.919 1.00 0.65 H new ATOM 0 HZ1 LYS A 15 3.348 -12.333 6.946 1.00 0.68 H new ATOM 0 HZ2 LYS A 15 5.036 -12.487 7.050 1.00 0.68 H new ATOM 0 HZ3 LYS A 15 4.307 -12.122 5.561 1.00 0.68 H new ATOM 198 N MET A 16 1.719 -10.611 2.372 1.00 0.27 N ATOM 199 CA MET A 16 0.631 -9.655 2.189 1.00 0.25 C ATOM 200 C MET A 16 1.157 -8.361 1.575 1.00 0.23 C ATOM 201 O MET A 16 1.717 -7.522 2.278 1.00 0.27 O ATOM 202 CB MET A 16 -0.034 -9.356 3.538 1.00 0.33 C ATOM 203 CG MET A 16 -0.698 -10.625 4.077 1.00 0.46 C ATOM 204 SD MET A 16 -1.837 -10.186 5.413 1.00 0.77 S ATOM 205 CE MET A 16 -2.375 -11.868 5.809 1.00 1.13 C ATOM 0 H MET A 16 2.602 -10.201 2.676 1.00 0.27 H new ATOM 0 HA MET A 16 -0.105 -10.090 1.513 1.00 0.25 H new ATOM 0 HB2 MET A 16 0.709 -8.993 4.248 1.00 0.33 H new ATOM 0 HB3 MET A 16 -0.777 -8.567 3.422 1.00 0.33 H new ATOM 0 HG2 MET A 16 -1.236 -11.135 3.278 1.00 0.46 H new ATOM 0 HG3 MET A 16 0.060 -11.318 4.443 1.00 0.46 H new ATOM 0 HE1 MET A 16 -3.097 -11.836 6.625 1.00 1.13 H new ATOM 0 HE2 MET A 16 -2.839 -12.318 4.931 1.00 1.13 H new ATOM 0 HE3 MET A 16 -1.513 -12.464 6.110 1.00 1.13 H new ATOM 215 N ALA A 17 0.988 -8.201 0.261 1.00 0.22 N ATOM 216 CA ALA A 17 1.475 -6.991 -0.399 1.00 0.24 C ATOM 217 C ALA A 17 0.513 -6.474 -1.464 1.00 0.24 C ATOM 218 O ALA A 17 0.329 -7.076 -2.528 1.00 0.29 O ATOM 219 CB ALA A 17 2.842 -7.239 -1.023 1.00 0.30 C ATOM 0 H ALA A 17 0.530 -8.875 -0.353 1.00 0.22 H new ATOM 0 HA ALA A 17 1.553 -6.225 0.373 1.00 0.24 H new ATOM 0 HB1 ALA A 17 3.190 -6.328 -1.510 1.00 0.30 H new ATOM 0 HB2 ALA A 17 3.550 -7.528 -0.246 1.00 0.30 H new ATOM 0 HB3 ALA A 17 2.766 -8.038 -1.760 1.00 0.30 H new ATOM 225 N LYS A 18 -0.071 -5.339 -1.149 1.00 0.21 N ATOM 226 CA LYS A 18 -1.001 -4.644 -2.031 1.00 0.24 C ATOM 227 C LYS A 18 -1.167 -3.205 -1.539 1.00 0.23 C ATOM 228 O LYS A 18 -1.711 -2.970 -0.458 1.00 0.29 O ATOM 229 CB LYS A 18 -2.359 -5.362 -2.125 1.00 0.29 C ATOM 230 CG LYS A 18 -2.553 -6.362 -0.977 1.00 0.29 C ATOM 231 CD LYS A 18 -3.215 -7.636 -1.529 1.00 0.37 C ATOM 232 CE LYS A 18 -2.157 -8.712 -1.789 1.00 0.44 C ATOM 233 NZ LYS A 18 -1.455 -8.424 -3.076 1.00 0.74 N ATOM 0 H LYS A 18 0.085 -4.861 -0.262 1.00 0.21 H new ATOM 0 HA LYS A 18 -0.589 -4.641 -3.040 1.00 0.24 H new ATOM 0 HB2 LYS A 18 -3.162 -4.625 -2.106 1.00 0.29 H new ATOM 0 HB3 LYS A 18 -2.429 -5.885 -3.079 1.00 0.29 H new ATOM 0 HG2 LYS A 18 -1.592 -6.604 -0.522 1.00 0.29 H new ATOM 0 HG3 LYS A 18 -3.174 -5.923 -0.196 1.00 0.29 H new ATOM 0 HD2 LYS A 18 -3.955 -8.007 -0.819 1.00 0.37 H new ATOM 0 HD3 LYS A 18 -3.746 -7.407 -2.453 1.00 0.37 H new ATOM 0 HE2 LYS A 18 -1.439 -8.736 -0.969 1.00 0.44 H new ATOM 0 HE3 LYS A 18 -2.626 -9.695 -1.831 1.00 0.44 H new ATOM 0 HZ1 LYS A 18 -1.026 -9.298 -3.441 1.00 0.74 H new ATOM 0 HZ2 LYS A 18 -2.138 -8.058 -3.770 1.00 0.74 H new ATOM 0 HZ3 LYS A 18 -0.712 -7.715 -2.915 1.00 0.74 H new ATOM 247 N PRO A 19 -0.666 -2.250 -2.278 1.00 0.24 N ATOM 248 CA PRO A 19 -0.717 -0.811 -1.883 1.00 0.28 C ATOM 249 C PRO A 19 -2.046 -0.121 -2.198 1.00 0.24 C ATOM 250 O PRO A 19 -2.650 -0.346 -3.245 1.00 0.30 O ATOM 251 CB PRO A 19 0.414 -0.203 -2.709 1.00 0.37 C ATOM 252 CG PRO A 19 0.432 -1.005 -3.966 1.00 0.36 C ATOM 253 CD PRO A 19 0.009 -2.425 -3.581 1.00 0.31 C ATOM 0 HA PRO A 19 -0.617 -0.689 -0.804 1.00 0.28 H new ATOM 0 HB2 PRO A 19 0.233 0.852 -2.914 1.00 0.37 H new ATOM 0 HB3 PRO A 19 1.367 -0.267 -2.184 1.00 0.37 H new ATOM 0 HG2 PRO A 19 -0.250 -0.584 -4.705 1.00 0.36 H new ATOM 0 HG3 PRO A 19 1.426 -1.004 -4.413 1.00 0.36 H new ATOM 0 HD2 PRO A 19 -0.661 -2.858 -4.324 1.00 0.31 H new ATOM 0 HD3 PRO A 19 0.868 -3.091 -3.500 1.00 0.31 H new ATOM 261 N THR A 20 -2.470 0.736 -1.275 1.00 0.25 N ATOM 262 CA THR A 20 -3.705 1.500 -1.427 1.00 0.23 C ATOM 263 C THR A 20 -3.412 2.975 -1.166 1.00 0.21 C ATOM 264 O THR A 20 -2.823 3.316 -0.135 1.00 0.26 O ATOM 265 CB THR A 20 -4.761 1.006 -0.433 1.00 0.29 C ATOM 266 OG1 THR A 20 -4.308 1.245 0.892 1.00 0.41 O ATOM 267 CG2 THR A 20 -4.991 -0.491 -0.617 1.00 0.49 C ATOM 0 H THR A 20 -1.971 0.921 -0.405 1.00 0.25 H new ATOM 0 HA THR A 20 -4.087 1.368 -2.439 1.00 0.23 H new ATOM 0 HB THR A 20 -5.694 1.540 -0.611 1.00 0.29 H new ATOM 0 HG1 THR A 20 -3.587 0.618 1.109 1.00 0.41 H new ATOM 0 HG21 THR A 20 -5.743 -0.834 0.094 1.00 0.49 H new ATOM 0 HG22 THR A 20 -5.337 -0.684 -1.633 1.00 0.49 H new ATOM 0 HG23 THR A 20 -4.058 -1.027 -0.444 1.00 0.49 H new ATOM 275 N CYS A 21 -3.798 3.842 -2.100 1.00 0.22 N ATOM 276 CA CYS A 21 -3.548 5.278 -1.944 1.00 0.25 C ATOM 277 C CYS A 21 -4.842 6.079 -2.061 1.00 0.28 C ATOM 278 O CYS A 21 -5.611 5.905 -3.007 1.00 0.38 O ATOM 279 CB CYS A 21 -2.524 5.752 -2.980 1.00 0.28 C ATOM 280 SG CYS A 21 -0.896 5.851 -2.185 1.00 0.27 S ATOM 0 H CYS A 21 -4.278 3.583 -2.962 1.00 0.22 H new ATOM 0 HA CYS A 21 -3.142 5.447 -0.947 1.00 0.25 H new ATOM 0 HB2 CYS A 21 -2.492 5.062 -3.823 1.00 0.28 H new ATOM 0 HB3 CYS A 21 -2.811 6.726 -3.377 1.00 0.28 H new ATOM 285 N GLU A 22 -5.074 6.957 -1.090 1.00 0.30 N ATOM 286 CA GLU A 22 -6.267 7.773 -1.073 1.00 0.35 C ATOM 287 C GLU A 22 -5.944 9.184 -0.585 1.00 0.40 C ATOM 288 O GLU A 22 -5.377 9.381 0.487 1.00 0.45 O ATOM 289 CB GLU A 22 -7.334 7.129 -0.175 1.00 0.47 C ATOM 290 CG GLU A 22 -6.706 6.650 1.144 1.00 0.51 C ATOM 291 CD GLU A 22 -6.148 5.237 1.000 1.00 0.47 C ATOM 292 OE1 GLU A 22 -6.920 4.331 0.709 1.00 0.78 O ATOM 293 OE2 GLU A 22 -4.954 5.068 1.211 1.00 0.62 O ATOM 0 H GLU A 22 -4.443 7.116 -0.304 1.00 0.30 H new ATOM 0 HA GLU A 22 -6.657 7.841 -2.089 1.00 0.35 H new ATOM 0 HB2 GLU A 22 -8.126 7.848 0.032 1.00 0.47 H new ATOM 0 HB3 GLU A 22 -7.795 6.288 -0.693 1.00 0.47 H new ATOM 0 HG2 GLU A 22 -5.909 7.332 1.440 1.00 0.51 H new ATOM 0 HG3 GLU A 22 -7.454 6.671 1.936 1.00 0.51 H new ATOM 300 N ASN A 23 -6.305 10.149 -1.404 1.00 0.52 N ATOM 301 CA ASN A 23 -6.077 11.572 -1.108 1.00 0.65 C ATOM 302 C ASN A 23 -4.676 11.818 -0.547 1.00 0.59 C ATOM 303 O ASN A 23 -4.515 12.441 0.501 1.00 0.64 O ATOM 304 CB ASN A 23 -7.141 12.115 -0.138 1.00 0.80 C ATOM 305 CG ASN A 23 -7.518 11.081 0.915 1.00 0.84 C ATOM 306 OD1 ASN A 23 -8.459 10.221 0.660 1.00 0.98 O flip ATOM 307 ND2 ASN A 23 -6.958 11.069 2.007 1.00 0.99 N flip ATOM 0 H ASN A 23 -6.766 9.982 -2.298 1.00 0.52 H new ATOM 0 HA ASN A 23 -6.160 12.110 -2.052 1.00 0.65 H new ATOM 0 HB2 ASN A 23 -6.764 13.013 0.351 1.00 0.80 H new ATOM 0 HB3 ASN A 23 -8.030 12.406 -0.698 1.00 0.80 H new ATOM 0 HD21 ASN A 23 -6.219 11.743 2.209 1.00 0.99 H new ATOM 0 HD22 ASN A 23 -7.231 10.385 2.713 1.00 0.99 H new ATOM 314 N GLU A 24 -3.675 11.323 -1.267 1.00 0.57 N ATOM 315 CA GLU A 24 -2.271 11.481 -0.876 1.00 0.58 C ATOM 316 C GLU A 24 -1.899 10.563 0.288 1.00 0.51 C ATOM 317 O GLU A 24 -0.739 10.518 0.698 1.00 0.61 O ATOM 318 CB GLU A 24 -1.956 12.945 -0.525 1.00 0.67 C ATOM 319 CG GLU A 24 -2.240 13.850 -1.737 1.00 0.84 C ATOM 320 CD GLU A 24 -1.916 13.127 -3.044 1.00 1.00 C ATOM 321 OE1 GLU A 24 -0.753 13.097 -3.409 1.00 1.51 O ATOM 322 OE2 GLU A 24 -2.839 12.613 -3.657 1.00 1.48 O ATOM 0 H GLU A 24 -3.808 10.803 -2.134 1.00 0.57 H new ATOM 0 HA GLU A 24 -1.666 11.192 -1.735 1.00 0.58 H new ATOM 0 HB2 GLU A 24 -2.560 13.262 0.325 1.00 0.67 H new ATOM 0 HB3 GLU A 24 -0.912 13.040 -0.227 1.00 0.67 H new ATOM 0 HG2 GLU A 24 -3.287 14.152 -1.733 1.00 0.84 H new ATOM 0 HG3 GLU A 24 -1.646 14.761 -1.663 1.00 0.84 H new ATOM 329 N VAL A 25 -2.868 9.806 0.798 1.00 0.42 N ATOM 330 CA VAL A 25 -2.592 8.871 1.886 1.00 0.40 C ATOM 331 C VAL A 25 -2.415 7.478 1.299 1.00 0.32 C ATOM 332 O VAL A 25 -3.220 7.045 0.474 1.00 0.39 O ATOM 333 CB VAL A 25 -3.742 8.867 2.903 1.00 0.47 C ATOM 334 CG1 VAL A 25 -3.454 7.848 4.010 1.00 0.60 C ATOM 335 CG2 VAL A 25 -3.879 10.259 3.527 1.00 0.69 C ATOM 0 H VAL A 25 -3.837 9.820 0.481 1.00 0.42 H new ATOM 0 HA VAL A 25 -1.683 9.178 2.404 1.00 0.40 H new ATOM 0 HB VAL A 25 -4.667 8.598 2.393 1.00 0.47 H new ATOM 0 HG11 VAL A 25 -4.274 7.850 4.729 1.00 0.60 H new ATOM 0 HG12 VAL A 25 -3.357 6.854 3.573 1.00 0.60 H new ATOM 0 HG13 VAL A 25 -2.526 8.114 4.517 1.00 0.60 H new ATOM 0 HG21 VAL A 25 -4.696 10.255 4.249 1.00 0.69 H new ATOM 0 HG22 VAL A 25 -2.950 10.525 4.031 1.00 0.69 H new ATOM 0 HG23 VAL A 25 -4.089 10.989 2.745 1.00 0.69 H new ATOM 345 N CYS A 26 -1.346 6.792 1.693 1.00 0.30 N ATOM 346 CA CYS A 26 -1.069 5.463 1.165 1.00 0.28 C ATOM 347 C CYS A 26 -1.034 4.409 2.267 1.00 0.28 C ATOM 348 O CYS A 26 -0.577 4.670 3.379 1.00 0.35 O ATOM 349 CB CYS A 26 0.275 5.474 0.447 1.00 0.36 C ATOM 350 SG CYS A 26 1.570 4.910 1.572 1.00 0.44 S ATOM 0 H CYS A 26 -0.663 7.132 2.370 1.00 0.30 H new ATOM 0 HA CYS A 26 -1.873 5.206 0.475 1.00 0.28 H new ATOM 0 HB2 CYS A 26 0.235 4.828 -0.430 1.00 0.36 H new ATOM 0 HB3 CYS A 26 0.501 6.480 0.092 1.00 0.36 H new ATOM 355 N LYS A 27 -1.516 3.211 1.943 1.00 0.26 N ATOM 356 CA LYS A 27 -1.529 2.115 2.907 1.00 0.28 C ATOM 357 C LYS A 27 -1.521 0.766 2.179 1.00 0.26 C ATOM 358 O LYS A 27 -2.096 0.634 1.097 1.00 0.33 O ATOM 359 CB LYS A 27 -2.780 2.199 3.798 1.00 0.35 C ATOM 360 CG LYS A 27 -3.389 3.611 3.743 1.00 0.40 C ATOM 361 CD LYS A 27 -4.864 3.584 4.183 1.00 0.54 C ATOM 362 CE LYS A 27 -5.666 2.603 3.317 1.00 0.89 C ATOM 363 NZ LYS A 27 -5.429 2.907 1.880 1.00 0.77 N ATOM 0 H LYS A 27 -1.900 2.976 1.028 1.00 0.26 H new ATOM 0 HA LYS A 27 -0.637 2.198 3.528 1.00 0.28 H new ATOM 0 HB2 LYS A 27 -3.517 1.466 3.470 1.00 0.35 H new ATOM 0 HB3 LYS A 27 -2.518 1.950 4.826 1.00 0.35 H new ATOM 0 HG2 LYS A 27 -2.824 4.282 4.390 1.00 0.40 H new ATOM 0 HG3 LYS A 27 -3.314 4.006 2.730 1.00 0.40 H new ATOM 0 HD2 LYS A 27 -4.932 3.292 5.231 1.00 0.54 H new ATOM 0 HD3 LYS A 27 -5.292 4.583 4.102 1.00 0.54 H new ATOM 0 HE2 LYS A 27 -5.368 1.578 3.538 1.00 0.89 H new ATOM 0 HE3 LYS A 27 -6.729 2.682 3.547 1.00 0.89 H new ATOM 0 HZ1 LYS A 27 -6.338 2.929 1.375 1.00 0.77 H new ATOM 0 HZ2 LYS A 27 -4.962 3.832 1.793 1.00 0.77 H new ATOM 0 HZ3 LYS A 27 -4.821 2.172 1.466 1.00 0.77 H new ATOM 377 N CYS A 28 -0.895 -0.239 2.786 1.00 0.28 N ATOM 378 CA CYS A 28 -0.853 -1.580 2.195 1.00 0.27 C ATOM 379 C CYS A 28 -2.055 -2.382 2.690 1.00 0.29 C ATOM 380 O CYS A 28 -2.025 -2.938 3.787 1.00 0.37 O ATOM 381 CB CYS A 28 0.446 -2.292 2.591 1.00 0.30 C ATOM 382 SG CYS A 28 1.021 -3.325 1.218 1.00 0.29 S ATOM 0 H CYS A 28 -0.412 -0.155 3.681 1.00 0.28 H new ATOM 0 HA CYS A 28 -0.888 -1.498 1.109 1.00 0.27 H new ATOM 0 HB2 CYS A 28 1.209 -1.558 2.851 1.00 0.30 H new ATOM 0 HB3 CYS A 28 0.280 -2.906 3.476 1.00 0.30 H new ATOM 387 N ASN A 29 -3.120 -2.409 1.893 1.00 0.29 N ATOM 388 CA ASN A 29 -4.338 -3.115 2.289 1.00 0.34 C ATOM 389 C ASN A 29 -4.655 -4.288 1.366 1.00 0.31 C ATOM 390 O ASN A 29 -4.592 -4.179 0.142 1.00 0.36 O ATOM 391 CB ASN A 29 -5.514 -2.135 2.295 1.00 0.45 C ATOM 392 CG ASN A 29 -6.544 -2.566 3.329 1.00 1.24 C ATOM 393 OD1 ASN A 29 -7.513 -3.241 3.000 1.00 1.98 O ATOM 394 ND2 ASN A 29 -6.386 -2.219 4.571 1.00 2.12 N ATOM 0 H ASN A 29 -3.166 -1.957 0.980 1.00 0.29 H new ATOM 0 HA ASN A 29 -4.174 -3.521 3.287 1.00 0.34 H new ATOM 0 HB2 ASN A 29 -5.159 -1.129 2.520 1.00 0.45 H new ATOM 0 HB3 ASN A 29 -5.972 -2.098 1.307 1.00 0.45 H new ATOM 0 HD21 ASN A 29 -7.068 -2.508 5.272 1.00 2.12 H new ATOM 0 HD22 ASN A 29 -5.580 -1.657 4.845 1.00 2.12 H new ATOM 401 N ILE A 30 -5.030 -5.404 1.978 1.00 0.34 N ATOM 402 CA ILE A 30 -5.395 -6.600 1.234 1.00 0.38 C ATOM 403 C ILE A 30 -6.790 -6.450 0.648 1.00 0.44 C ATOM 404 O ILE A 30 -7.744 -6.113 1.348 1.00 0.49 O ATOM 405 CB ILE A 30 -5.305 -7.850 2.127 1.00 0.43 C ATOM 406 CG1 ILE A 30 -5.246 -7.439 3.599 1.00 0.44 C ATOM 407 CG2 ILE A 30 -4.048 -8.659 1.782 1.00 0.47 C ATOM 408 CD1 ILE A 30 -3.858 -6.862 3.894 1.00 0.41 C ATOM 0 H ILE A 30 -5.089 -5.505 2.991 1.00 0.34 H new ATOM 0 HA ILE A 30 -4.689 -6.726 0.414 1.00 0.38 H new ATOM 0 HB ILE A 30 -6.190 -8.463 1.953 1.00 0.43 H new ATOM 0 HG12 ILE A 30 -6.016 -6.699 3.816 1.00 0.44 H new ATOM 0 HG13 ILE A 30 -5.441 -8.299 4.239 1.00 0.44 H new ATOM 0 HG21 ILE A 30 -3.996 -9.541 2.421 1.00 0.47 H new ATOM 0 HG22 ILE A 30 -4.090 -8.969 0.738 1.00 0.47 H new ATOM 0 HG23 ILE A 30 -3.163 -8.043 1.942 1.00 0.47 H new ATOM 0 HD11 ILE A 30 -3.803 -6.565 4.941 1.00 0.41 H new ATOM 0 HD12 ILE A 30 -3.099 -7.618 3.691 1.00 0.41 H new ATOM 0 HD13 ILE A 30 -3.683 -5.993 3.260 1.00 0.41 H new ATOM 420 N GLY A 31 -6.878 -6.692 -0.649 1.00 0.48 N ATOM 421 CA GLY A 31 -8.142 -6.576 -1.377 1.00 0.56 C ATOM 422 C GLY A 31 -8.103 -5.413 -2.367 1.00 0.56 C ATOM 423 O GLY A 31 -8.876 -5.375 -3.322 1.00 0.64 O ATOM 0 H GLY A 31 -6.086 -6.972 -1.228 1.00 0.48 H new ATOM 0 HA2 GLY A 31 -8.344 -7.505 -1.910 1.00 0.56 H new ATOM 0 HA3 GLY A 31 -8.959 -6.429 -0.671 1.00 0.56 H new ATOM 427 N LYS A 32 -7.188 -4.477 -2.145 1.00 0.49 N ATOM 428 CA LYS A 32 -7.049 -3.327 -3.038 1.00 0.51 C ATOM 429 C LYS A 32 -5.573 -3.065 -3.348 1.00 0.42 C ATOM 430 O LYS A 32 -4.761 -2.894 -2.442 1.00 0.44 O ATOM 431 CB LYS A 32 -7.686 -2.084 -2.400 1.00 0.58 C ATOM 432 CG LYS A 32 -8.637 -1.413 -3.401 1.00 0.66 C ATOM 433 CD LYS A 32 -7.858 -0.414 -4.265 1.00 0.97 C ATOM 434 CE LYS A 32 -8.508 0.968 -4.173 1.00 0.98 C ATOM 435 NZ LYS A 32 -7.606 1.977 -4.798 1.00 0.98 N ATOM 0 H LYS A 32 -6.535 -4.488 -1.362 1.00 0.49 H new ATOM 0 HA LYS A 32 -7.565 -3.548 -3.973 1.00 0.51 H new ATOM 0 HB2 LYS A 32 -8.232 -2.366 -1.499 1.00 0.58 H new ATOM 0 HB3 LYS A 32 -6.910 -1.382 -2.096 1.00 0.58 H new ATOM 0 HG2 LYS A 32 -9.106 -2.167 -4.033 1.00 0.66 H new ATOM 0 HG3 LYS A 32 -9.438 -0.901 -2.869 1.00 0.66 H new ATOM 0 HD2 LYS A 32 -6.822 -0.361 -3.931 1.00 0.97 H new ATOM 0 HD3 LYS A 32 -7.843 -0.750 -5.302 1.00 0.97 H new ATOM 0 HE2 LYS A 32 -9.474 0.963 -4.679 1.00 0.98 H new ATOM 0 HE3 LYS A 32 -8.695 1.226 -3.131 1.00 0.98 H new ATOM 0 HZ1 LYS A 32 -7.143 2.537 -4.054 1.00 0.98 H new ATOM 0 HZ2 LYS A 32 -6.883 1.491 -5.366 1.00 0.98 H new ATOM 0 HZ3 LYS A 32 -8.162 2.608 -5.410 1.00 0.98 H new ATOM 449 N LYS A 33 -5.234 -3.050 -4.634 1.00 0.46 N ATOM 450 CA LYS A 33 -3.849 -2.823 -5.054 1.00 0.42 C ATOM 451 C LYS A 33 -3.746 -1.637 -6.017 1.00 0.45 C ATOM 452 O LYS A 33 -4.095 -1.747 -7.198 1.00 0.56 O ATOM 453 CB LYS A 33 -3.308 -4.091 -5.729 1.00 0.50 C ATOM 454 CG LYS A 33 -1.972 -3.790 -6.426 1.00 0.52 C ATOM 455 CD LYS A 33 -2.136 -3.926 -7.948 1.00 0.63 C ATOM 456 CE LYS A 33 -1.476 -2.737 -8.650 1.00 0.68 C ATOM 457 NZ LYS A 33 -2.472 -1.640 -8.805 1.00 0.69 N ATOM 0 H LYS A 33 -5.892 -3.191 -5.401 1.00 0.46 H new ATOM 0 HA LYS A 33 -3.255 -2.590 -4.170 1.00 0.42 H new ATOM 0 HB2 LYS A 33 -3.171 -4.877 -4.986 1.00 0.50 H new ATOM 0 HB3 LYS A 33 -4.031 -4.462 -6.456 1.00 0.50 H new ATOM 0 HG2 LYS A 33 -1.640 -2.783 -6.176 1.00 0.52 H new ATOM 0 HG3 LYS A 33 -1.203 -4.477 -6.071 1.00 0.52 H new ATOM 0 HD2 LYS A 33 -1.685 -4.858 -8.290 1.00 0.63 H new ATOM 0 HD3 LYS A 33 -3.194 -3.971 -8.206 1.00 0.63 H new ATOM 0 HE2 LYS A 33 -0.621 -2.388 -8.072 1.00 0.68 H new ATOM 0 HE3 LYS A 33 -1.098 -3.041 -9.626 1.00 0.68 H new ATOM 0 HZ1 LYS A 33 -2.031 -0.732 -8.554 1.00 0.69 H new ATOM 0 HZ2 LYS A 33 -2.799 -1.605 -9.792 1.00 0.69 H new ATOM 0 HZ3 LYS A 33 -3.283 -1.816 -8.178 1.00 0.69 H new ATOM 471 N ASP A 34 -3.250 -0.514 -5.510 1.00 0.42 N ATOM 472 CA ASP A 34 -3.085 0.686 -6.323 1.00 0.48 C ATOM 473 C ASP A 34 -1.691 0.719 -6.956 1.00 0.66 C ATOM 474 O ASP A 34 -1.584 0.380 -8.124 1.00 0.83 O ATOM 475 CB ASP A 34 -3.293 1.929 -5.449 1.00 0.43 C ATOM 476 CG ASP A 34 -4.722 1.982 -4.921 1.00 0.35 C ATOM 477 OD1 ASP A 34 -5.536 1.179 -5.359 1.00 0.57 O ATOM 478 OD2 ASP A 34 -4.991 2.830 -4.084 1.00 0.41 O ATOM 479 OXT ASP A 34 -0.750 1.073 -6.264 1.00 0.85 O ATOM 0 H ASP A 34 -2.955 -0.409 -4.539 1.00 0.42 H new ATOM 0 HA ASP A 34 -3.826 0.675 -7.122 1.00 0.48 H new ATOM 0 HB2 ASP A 34 -2.592 1.915 -4.615 1.00 0.43 H new ATOM 0 HB3 ASP A 34 -3.080 2.827 -6.029 1.00 0.43 H new