USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 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 18 THR OG1 : rot 71:sc= 1.07 USER MOD Set 1.2: A 27 ASN : amide:sc= 0.00437 X(o=1.1,f=1) USER MOD Single : A 1 VAL N :NH3+ 146:sc= -0.277 (180deg=-0.526) USER MOD Single : A 8 MET CE :methyl 158:sc= -3.44 (180deg=-4.94!) USER MOD Single : A 9 HIS : no HD1:sc= -0.366 X(o=-0.37,f=-0.39) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= -0.155 (180deg=-0.367) USER MOD Single : A 25 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.141 6.264 3.261 1.00 0.00 N ATOM 2 CA VAL A 1 -8.832 5.598 3.041 1.00 0.00 C ATOM 3 C VAL A 1 -8.397 5.709 1.585 1.00 0.00 C ATOM 4 O VAL A 1 -9.141 5.343 0.675 1.00 0.00 O ATOM 5 CB VAL A 1 -8.889 4.110 3.432 1.00 0.00 C ATOM 6 CG1 VAL A 1 -8.935 3.955 4.945 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.086 3.433 2.783 1.00 0.00 C ATOM 0 H1 VAL A 1 -10.677 5.745 3.986 1.00 0.00 H new ATOM 0 H2 VAL A 1 -9.984 7.241 3.580 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.680 6.273 2.372 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.107 6.108 3.675 1.00 0.00 H new ATOM 0 HB VAL A 1 -7.984 3.624 3.068 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.975 2.896 5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -8.042 4.401 5.384 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.821 4.456 5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -10.110 2.382 3.071 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.003 3.921 3.113 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.004 3.511 1.699 1.00 0.00 H new ATOM 19 N GLY A 2 -7.187 6.216 1.370 1.00 0.00 N ATOM 20 CA GLY A 2 -6.674 6.365 0.022 1.00 0.00 C ATOM 21 C GLY A 2 -5.161 6.302 -0.035 1.00 0.00 C ATOM 22 O GLY A 2 -4.583 5.225 -0.181 1.00 0.00 O ATOM 0 H GLY A 2 -6.553 6.526 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.091 5.581 -0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.010 7.317 -0.388 1.00 0.00 H new ATOM 26 N CYS A 3 -4.517 7.459 0.080 1.00 0.00 N ATOM 27 CA CYS A 3 -3.061 7.532 0.040 1.00 0.00 C ATOM 28 C CYS A 3 -2.488 7.897 1.409 1.00 0.00 C ATOM 29 O CYS A 3 -1.311 7.660 1.680 1.00 0.00 O ATOM 30 CB CYS A 3 -2.610 8.556 -1.003 1.00 0.00 C ATOM 31 SG CYS A 3 -1.130 8.059 -1.942 1.00 0.00 S ATOM 0 H CYS A 3 -4.981 8.359 0.202 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.684 6.547 -0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.428 8.732 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.409 9.503 -0.503 1.00 0.00 H new ATOM 36 N GLU A 4 -3.325 8.475 2.267 1.00 0.00 N ATOM 37 CA GLU A 4 -2.894 8.871 3.605 1.00 0.00 C ATOM 38 C GLU A 4 -2.997 7.715 4.593 1.00 0.00 C ATOM 39 O GLU A 4 -2.728 7.873 5.784 1.00 0.00 O ATOM 40 CB GLU A 4 -3.732 10.045 4.100 1.00 0.00 C ATOM 41 CG GLU A 4 -3.418 11.358 3.401 1.00 0.00 C ATOM 42 CD GLU A 4 -2.179 12.032 3.958 1.00 0.00 C ATOM 43 OE1 GLU A 4 -1.062 11.658 3.543 1.00 0.00 O ATOM 44 OE2 GLU A 4 -2.327 12.934 4.809 1.00 0.00 O ATOM 0 H GLU A 4 -4.303 8.679 2.060 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.848 9.169 3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.787 9.812 3.959 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.573 10.167 5.171 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.280 11.174 2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.269 12.031 3.500 1.00 0.00 H new ATOM 51 N GLU A 5 -3.386 6.558 4.089 1.00 0.00 N ATOM 52 CA GLU A 5 -3.528 5.366 4.915 1.00 0.00 C ATOM 53 C GLU A 5 -2.931 4.148 4.218 1.00 0.00 C ATOM 54 O GLU A 5 -3.452 3.038 4.331 1.00 0.00 O ATOM 55 CB GLU A 5 -5.002 5.115 5.235 1.00 0.00 C ATOM 56 CG GLU A 5 -5.569 6.063 6.279 1.00 0.00 C ATOM 57 CD GLU A 5 -5.458 5.513 7.687 1.00 0.00 C ATOM 58 OE1 GLU A 5 -6.103 4.483 7.975 1.00 0.00 O ATOM 59 OE2 GLU A 5 -4.725 6.112 8.502 1.00 0.00 O ATOM 0 H GLU A 5 -3.611 6.415 3.105 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.985 5.531 5.846 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.585 5.207 4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.119 4.090 5.586 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.043 7.016 6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.616 6.263 6.052 1.00 0.00 H new ATOM 66 N CYS A 6 -1.836 4.364 3.496 1.00 0.00 N ATOM 67 CA CYS A 6 -1.169 3.285 2.778 1.00 0.00 C ATOM 68 C CYS A 6 -0.364 2.396 3.725 1.00 0.00 C ATOM 69 O CYS A 6 -0.511 1.174 3.727 1.00 0.00 O ATOM 70 CB CYS A 6 -0.258 3.854 1.687 1.00 0.00 C ATOM 71 SG CYS A 6 -1.013 3.888 0.028 1.00 0.00 S ATOM 0 H CYS A 6 -1.392 5.277 3.393 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.940 2.670 2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.032 4.868 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.656 3.261 1.646 1.00 0.00 H new ATOM 76 N PRO A 7 0.499 3.012 4.539 1.00 0.00 N ATOM 77 CA PRO A 7 1.343 2.302 5.503 1.00 0.00 C ATOM 78 C PRO A 7 0.569 1.263 6.307 1.00 0.00 C ATOM 79 O PRO A 7 0.939 0.089 6.342 1.00 0.00 O ATOM 80 CB PRO A 7 1.842 3.422 6.416 1.00 0.00 C ATOM 81 CG PRO A 7 1.837 4.642 5.559 1.00 0.00 C ATOM 82 CD PRO A 7 0.710 4.463 4.575 1.00 0.00 C ATOM 0 HA PRO A 7 2.138 1.739 5.013 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.193 3.545 7.283 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.842 3.208 6.794 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.689 5.539 6.160 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.790 4.758 5.042 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.189 4.989 4.897 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.973 4.853 3.592 1.00 0.00 H new ATOM 90 N MET A 8 -0.506 1.701 6.954 1.00 0.00 N ATOM 91 CA MET A 8 -1.331 0.809 7.760 1.00 0.00 C ATOM 92 C MET A 8 -1.882 -0.338 6.918 1.00 0.00 C ATOM 93 O MET A 8 -2.118 -1.435 7.425 1.00 0.00 O ATOM 94 CB MET A 8 -2.483 1.586 8.401 1.00 0.00 C ATOM 95 CG MET A 8 -2.147 2.151 9.771 1.00 0.00 C ATOM 96 SD MET A 8 -3.610 2.404 10.795 1.00 0.00 S ATOM 97 CE MET A 8 -4.276 3.901 10.071 1.00 0.00 C ATOM 0 H MET A 8 -0.826 2.669 6.936 1.00 0.00 H new ATOM 0 HA MET A 8 -0.703 0.388 8.545 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.771 2.404 7.740 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.348 0.929 8.490 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.463 1.473 10.282 1.00 0.00 H new ATOM 0 HG3 MET A 8 -1.624 3.100 9.650 1.00 0.00 H new ATOM 0 HE1 MET A 8 -5.338 3.976 10.304 1.00 0.00 H new ATOM 0 HE2 MET A 8 -3.753 4.766 10.478 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.143 3.873 8.990 1.00 0.00 H new ATOM 107 N HIS A 9 -2.086 -0.078 5.631 1.00 0.00 N ATOM 108 CA HIS A 9 -2.610 -1.091 4.721 1.00 0.00 C ATOM 109 C HIS A 9 -1.479 -1.911 4.108 1.00 0.00 C ATOM 110 O HIS A 9 -0.401 -1.389 3.828 1.00 0.00 O ATOM 111 CB HIS A 9 -3.436 -0.433 3.614 1.00 0.00 C ATOM 112 CG HIS A 9 -4.810 -0.032 4.052 1.00 0.00 C ATOM 113 ND1 HIS A 9 -5.575 -0.785 4.918 1.00 0.00 N ATOM 114 CD2 HIS A 9 -5.559 1.053 3.738 1.00 0.00 C ATOM 115 CE1 HIS A 9 -6.734 -0.182 5.117 1.00 0.00 C ATOM 116 NE2 HIS A 9 -6.749 0.935 4.414 1.00 0.00 N ATOM 0 H HIS A 9 -1.897 0.824 5.195 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.250 -1.761 5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.907 0.449 3.252 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.518 -1.123 2.774 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.274 1.860 3.079 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.533 -0.542 5.748 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -7.519 1.602 4.378 1.00 0.00 H new ATOM 125 N CYS A 10 -1.737 -3.199 3.898 1.00 0.00 N ATOM 126 CA CYS A 10 -0.748 -4.096 3.316 1.00 0.00 C ATOM 127 C CYS A 10 0.550 -4.083 4.119 1.00 0.00 C ATOM 128 O CYS A 10 1.336 -3.140 4.031 1.00 0.00 O ATOM 129 CB CYS A 10 -0.472 -3.701 1.866 1.00 0.00 C ATOM 130 SG CYS A 10 -1.449 -4.630 0.641 1.00 0.00 S ATOM 0 H CYS A 10 -2.626 -3.644 4.124 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.152 -5.108 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.676 -2.637 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.588 -3.848 1.656 1.00 0.00 H new ATOM 135 N LYS A 11 0.769 -5.137 4.898 1.00 0.00 N ATOM 136 CA LYS A 11 1.973 -5.246 5.714 1.00 0.00 C ATOM 137 C LYS A 11 2.530 -6.666 5.677 1.00 0.00 C ATOM 138 O LYS A 11 1.879 -7.611 6.123 1.00 0.00 O ATOM 139 CB LYS A 11 1.676 -4.841 7.159 1.00 0.00 C ATOM 140 CG LYS A 11 1.322 -3.371 7.318 1.00 0.00 C ATOM 141 CD LYS A 11 1.657 -2.866 8.713 1.00 0.00 C ATOM 142 CE LYS A 11 3.146 -2.609 8.870 1.00 0.00 C ATOM 143 NZ LYS A 11 3.488 -2.140 10.241 1.00 0.00 N ATOM 0 H LYS A 11 0.129 -5.927 4.982 1.00 0.00 H new ATOM 0 HA LYS A 11 2.722 -4.570 5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.852 -5.447 7.536 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.546 -5.066 7.777 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.863 -2.783 6.577 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.259 -3.228 7.124 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.105 -1.947 8.910 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.333 -3.597 9.453 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.697 -3.524 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.464 -1.863 8.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.513 -1.976 10.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.982 -1.253 10.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.208 -2.862 10.935 1.00 0.00 H new ATOM 157 N GLY A 12 3.738 -6.806 5.143 1.00 0.00 N ATOM 158 CA GLY A 12 4.365 -8.110 5.056 1.00 0.00 C ATOM 159 C GLY A 12 5.861 -8.050 5.295 1.00 0.00 C ATOM 160 O GLY A 12 6.312 -8.009 6.439 1.00 0.00 O ATOM 0 H GLY A 12 4.295 -6.038 4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.910 -8.778 5.787 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.174 -8.537 4.071 1.00 0.00 H new ATOM 164 N LYS A 13 6.630 -8.041 4.212 1.00 0.00 N ATOM 165 CA LYS A 13 8.081 -7.983 4.306 1.00 0.00 C ATOM 166 C LYS A 13 8.693 -7.497 2.997 1.00 0.00 C ATOM 167 O LYS A 13 9.613 -6.679 2.997 1.00 0.00 O ATOM 168 CB LYS A 13 8.644 -9.355 4.678 1.00 0.00 C ATOM 169 CG LYS A 13 9.262 -9.403 6.066 1.00 0.00 C ATOM 170 CD LYS A 13 10.479 -10.313 6.103 1.00 0.00 C ATOM 171 CE LYS A 13 11.771 -9.521 5.991 1.00 0.00 C ATOM 172 NZ LYS A 13 12.091 -9.175 4.579 1.00 0.00 N ATOM 0 H LYS A 13 6.270 -8.073 3.258 1.00 0.00 H new ATOM 0 HA LYS A 13 8.343 -7.271 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.845 -10.094 4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.397 -9.641 3.944 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.549 -8.397 6.373 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.521 -9.755 6.783 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.480 -10.883 7.032 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.421 -11.033 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.688 -8.607 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.590 -10.101 6.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.979 -8.635 4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.196 -10.048 4.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.322 -8.600 4.180 1.00 0.00 H new ATOM 186 N ASN A 14 8.167 -7.993 1.885 1.00 0.00 N ATOM 187 CA ASN A 14 8.643 -7.602 0.575 1.00 0.00 C ATOM 188 C ASN A 14 7.482 -7.085 -0.255 1.00 0.00 C ATOM 189 O ASN A 14 7.446 -7.249 -1.474 1.00 0.00 O ATOM 190 CB ASN A 14 9.320 -8.779 -0.129 1.00 0.00 C ATOM 191 CG ASN A 14 10.763 -8.958 0.302 1.00 0.00 C ATOM 192 OD1 ASN A 14 11.066 -8.998 1.494 1.00 0.00 O ATOM 193 ND2 ASN A 14 11.662 -9.065 -0.670 1.00 0.00 N ATOM 0 H ASN A 14 7.405 -8.671 1.870 1.00 0.00 H new ATOM 0 HA ASN A 14 9.382 -6.809 0.691 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.765 -9.693 0.082 1.00 0.00 H new ATOM 0 HB3 ASN A 14 9.282 -8.624 -1.207 1.00 0.00 H new ATOM 0 HD21 ASN A 14 12.649 -9.186 -0.441 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.366 -9.026 -1.645 1.00 0.00 H new ATOM 200 N ALA A 15 6.530 -6.462 0.428 1.00 0.00 N ATOM 201 CA ALA A 15 5.352 -5.917 -0.227 1.00 0.00 C ATOM 202 C ALA A 15 5.224 -4.420 0.028 1.00 0.00 C ATOM 203 O ALA A 15 4.772 -3.999 1.093 1.00 0.00 O ATOM 204 CB ALA A 15 4.101 -6.642 0.248 1.00 0.00 C ATOM 0 H ALA A 15 6.553 -6.322 1.438 1.00 0.00 H new ATOM 0 HA ALA A 15 5.463 -6.068 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.227 -6.224 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.182 -7.702 0.009 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.997 -6.520 1.326 1.00 0.00 H new ATOM 210 N LYS A 16 5.623 -3.619 -0.953 1.00 0.00 N ATOM 211 CA LYS A 16 5.550 -2.171 -0.828 1.00 0.00 C ATOM 212 C LYS A 16 4.240 -1.643 -1.412 1.00 0.00 C ATOM 213 O LYS A 16 3.841 -2.027 -2.511 1.00 0.00 O ATOM 214 CB LYS A 16 6.743 -1.515 -1.525 1.00 0.00 C ATOM 215 CG LYS A 16 6.686 0.005 -1.551 1.00 0.00 C ATOM 216 CD LYS A 16 7.250 0.562 -2.849 1.00 0.00 C ATOM 217 CE LYS A 16 6.358 0.226 -4.033 1.00 0.00 C ATOM 218 NZ LYS A 16 6.524 1.200 -5.147 1.00 0.00 N ATOM 0 H LYS A 16 6.000 -3.948 -1.842 1.00 0.00 H new ATOM 0 HA LYS A 16 5.581 -1.918 0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.659 -1.825 -1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 6.800 -1.884 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.654 0.333 -1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.248 0.406 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.355 1.644 -2.767 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.248 0.157 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.591 -0.777 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.316 0.216 -3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.047 0.839 -5.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.105 2.112 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.536 1.330 -5.347 1.00 0.00 H new ATOM 232 N PRO A 17 3.552 -0.753 -0.677 1.00 0.00 N ATOM 233 CA PRO A 17 2.283 -0.174 -1.123 1.00 0.00 C ATOM 234 C PRO A 17 2.469 0.867 -2.220 1.00 0.00 C ATOM 235 O PRO A 17 3.428 1.638 -2.205 1.00 0.00 O ATOM 236 CB PRO A 17 1.733 0.482 0.142 1.00 0.00 C ATOM 237 CG PRO A 17 2.940 0.823 0.946 1.00 0.00 C ATOM 238 CD PRO A 17 3.959 -0.245 0.647 1.00 0.00 C ATOM 0 HA PRO A 17 1.624 -0.926 -1.556 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.150 1.372 -0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.074 -0.195 0.685 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.320 1.809 0.679 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.704 0.849 2.010 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.971 0.161 0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.946 -1.033 1.400 1.00 0.00 H new ATOM 246 N THR A 18 1.540 0.883 -3.168 1.00 0.00 N ATOM 247 CA THR A 18 1.590 1.827 -4.273 1.00 0.00 C ATOM 248 C THR A 18 0.303 2.638 -4.352 1.00 0.00 C ATOM 249 O THR A 18 -0.784 2.123 -4.091 1.00 0.00 O ATOM 250 CB THR A 18 1.825 1.099 -5.586 1.00 0.00 C ATOM 251 OG1 THR A 18 1.753 -0.305 -5.415 1.00 0.00 O ATOM 252 CG2 THR A 18 3.162 1.422 -6.215 1.00 0.00 C ATOM 0 H THR A 18 0.741 0.250 -3.192 1.00 0.00 H new ATOM 0 HA THR A 18 2.421 2.510 -4.094 1.00 0.00 H new ATOM 0 HB THR A 18 1.034 1.447 -6.250 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.825 -0.566 -5.240 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.267 0.870 -7.149 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.220 2.492 -6.417 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.963 1.137 -5.533 1.00 0.00 H new ATOM 260 N CYS A 19 0.432 3.910 -4.711 1.00 0.00 N ATOM 261 CA CYS A 19 -0.723 4.790 -4.822 1.00 0.00 C ATOM 262 C CYS A 19 -1.134 4.973 -6.279 1.00 0.00 C ATOM 263 O CYS A 19 -0.379 5.519 -7.084 1.00 0.00 O ATOM 264 CB CYS A 19 -0.418 6.147 -4.188 1.00 0.00 C ATOM 265 SG CYS A 19 -1.878 6.992 -3.499 1.00 0.00 S ATOM 0 H CYS A 19 1.324 4.354 -4.930 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.553 4.327 -4.289 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.316 6.008 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.041 6.791 -4.938 1.00 0.00 H new ATOM 270 N ASP A 20 -2.336 4.514 -6.611 1.00 0.00 N ATOM 271 CA ASP A 20 -2.853 4.622 -7.961 1.00 0.00 C ATOM 272 C ASP A 20 -4.244 5.243 -7.956 1.00 0.00 C ATOM 273 O ASP A 20 -5.227 4.584 -7.621 1.00 0.00 O ATOM 274 CB ASP A 20 -2.898 3.243 -8.614 1.00 0.00 C ATOM 275 CG ASP A 20 -2.782 3.312 -10.125 1.00 0.00 C ATOM 276 OD1 ASP A 20 -3.122 4.368 -10.699 1.00 0.00 O ATOM 277 OD2 ASP A 20 -2.350 2.311 -10.733 1.00 0.00 O ATOM 0 H ASP A 20 -2.971 4.061 -5.954 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.189 5.268 -8.535 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.088 2.630 -8.218 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.832 2.748 -8.347 1.00 0.00 H new ATOM 282 N ASP A 21 -4.321 6.518 -8.323 1.00 0.00 N ATOM 283 CA ASP A 21 -5.596 7.227 -8.352 1.00 0.00 C ATOM 284 C ASP A 21 -6.322 7.083 -7.017 1.00 0.00 C ATOM 285 O ASP A 21 -7.493 6.705 -6.969 1.00 0.00 O ATOM 286 CB ASP A 21 -6.473 6.698 -9.488 1.00 0.00 C ATOM 287 CG ASP A 21 -5.938 7.074 -10.856 1.00 0.00 C ATOM 288 OD1 ASP A 21 -5.795 8.285 -11.125 1.00 0.00 O ATOM 289 OD2 ASP A 21 -5.660 6.157 -11.657 1.00 0.00 O ATOM 0 H ASP A 21 -3.518 7.081 -8.604 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.396 8.284 -8.525 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.543 5.613 -9.414 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.484 7.091 -9.376 1.00 0.00 H new ATOM 294 N GLY A 22 -5.613 7.389 -5.937 1.00 0.00 N ATOM 295 CA GLY A 22 -6.188 7.293 -4.619 1.00 0.00 C ATOM 296 C GLY A 22 -6.497 5.864 -4.213 1.00 0.00 C ATOM 297 O GLY A 22 -7.228 5.631 -3.250 1.00 0.00 O ATOM 0 H GLY A 22 -4.643 7.704 -5.957 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.500 7.731 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.105 7.882 -4.584 1.00 0.00 H new ATOM 301 N VAL A 23 -5.936 4.904 -4.944 1.00 0.00 N ATOM 302 CA VAL A 23 -6.152 3.494 -4.650 1.00 0.00 C ATOM 303 C VAL A 23 -4.850 2.822 -4.229 1.00 0.00 C ATOM 304 O VAL A 23 -3.995 2.524 -5.064 1.00 0.00 O ATOM 305 CB VAL A 23 -6.732 2.751 -5.868 1.00 0.00 C ATOM 306 CG1 VAL A 23 -7.073 1.312 -5.508 1.00 0.00 C ATOM 307 CG2 VAL A 23 -7.956 3.477 -6.405 1.00 0.00 C ATOM 0 H VAL A 23 -5.328 5.079 -5.744 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.868 3.443 -3.830 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.974 2.734 -6.651 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.481 0.805 -6.382 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.171 0.796 -5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.811 1.303 -4.706 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.351 2.937 -7.265 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.718 3.529 -5.628 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.677 4.486 -6.708 1.00 0.00 H new ATOM 317 N CYS A 24 -4.702 2.590 -2.929 1.00 0.00 N ATOM 318 CA CYS A 24 -3.501 1.956 -2.397 1.00 0.00 C ATOM 319 C CYS A 24 -3.518 0.453 -2.653 1.00 0.00 C ATOM 320 O CYS A 24 -4.545 -0.204 -2.485 1.00 0.00 O ATOM 321 CB CYS A 24 -3.376 2.228 -0.897 1.00 0.00 C ATOM 322 SG CYS A 24 -1.694 1.995 -0.238 1.00 0.00 S ATOM 0 H CYS A 24 -5.399 2.831 -2.224 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.639 2.383 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.695 3.251 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.059 1.570 -0.361 1.00 0.00 H new ATOM 327 N ASN A 25 -2.373 -0.086 -3.058 1.00 0.00 N ATOM 328 CA ASN A 25 -2.252 -1.510 -3.334 1.00 0.00 C ATOM 329 C ASN A 25 -0.792 -1.945 -3.301 1.00 0.00 C ATOM 330 O ASN A 25 0.049 -1.388 -4.005 1.00 0.00 O ATOM 331 CB ASN A 25 -2.869 -1.846 -4.689 1.00 0.00 C ATOM 332 CG ASN A 25 -4.091 -2.734 -4.566 1.00 0.00 C ATOM 333 OD1 ASN A 25 -4.791 -2.710 -3.553 1.00 0.00 O ATOM 334 ND2 ASN A 25 -4.354 -3.526 -5.599 1.00 0.00 N ATOM 0 H ASN A 25 -1.514 0.445 -3.202 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.792 -2.052 -2.558 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.145 -0.922 -5.198 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.124 -2.343 -5.311 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.163 -4.147 -5.573 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.747 -3.514 -6.419 1.00 0.00 H new ATOM 341 N CYS A 26 -0.501 -2.943 -2.479 1.00 0.00 N ATOM 342 CA CYS A 26 0.857 -3.458 -2.350 1.00 0.00 C ATOM 343 C CYS A 26 1.147 -4.503 -3.422 1.00 0.00 C ATOM 344 O CYS A 26 0.254 -5.236 -3.846 1.00 0.00 O ATOM 345 CB CYS A 26 1.067 -4.061 -0.960 1.00 0.00 C ATOM 346 SG CYS A 26 -0.047 -5.452 -0.577 1.00 0.00 S ATOM 0 H CYS A 26 -1.188 -3.414 -1.890 1.00 0.00 H new ATOM 0 HA CYS A 26 1.549 -2.626 -2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.099 -4.402 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.927 -3.281 -0.212 1.00 0.00 H new ATOM 351 N ASN A 27 2.402 -4.565 -3.858 1.00 0.00 N ATOM 352 CA ASN A 27 2.807 -5.521 -4.883 1.00 0.00 C ATOM 353 C ASN A 27 3.983 -6.367 -4.407 1.00 0.00 C ATOM 354 O ASN A 27 3.806 -7.496 -3.949 1.00 0.00 O ATOM 355 CB ASN A 27 3.171 -4.789 -6.178 1.00 0.00 C ATOM 356 CG ASN A 27 1.949 -4.278 -6.915 1.00 0.00 C ATOM 357 OD1 ASN A 27 1.477 -4.902 -7.866 1.00 0.00 O ATOM 358 ND2 ASN A 27 1.430 -3.136 -6.480 1.00 0.00 N ATOM 0 H ASN A 27 3.154 -3.966 -3.518 1.00 0.00 H new ATOM 0 HA ASN A 27 1.966 -6.186 -5.078 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.829 -3.951 -5.946 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.729 -5.462 -6.828 1.00 0.00 H new ATOM 0 HD21 ASN A 27 0.608 -2.743 -6.938 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.854 -2.652 -5.688 1.00 0.00 H new ATOM 365 N VAL A 28 5.178 -5.812 -4.522 1.00 0.00 N ATOM 366 CA VAL A 28 6.391 -6.507 -4.108 1.00 0.00 C ATOM 367 C VAL A 28 7.458 -5.518 -3.640 1.00 0.00 C ATOM 368 O VAL A 28 8.565 -5.516 -4.220 1.00 0.00 O ATOM 369 CB VAL A 28 6.958 -7.372 -5.252 1.00 0.00 C ATOM 370 CG1 VAL A 28 7.318 -6.508 -6.452 1.00 0.00 C ATOM 371 CG2 VAL A 28 8.164 -8.169 -4.775 1.00 0.00 C ATOM 372 OXT VAL A 28 7.175 -4.751 -2.695 1.00 0.00 O ATOM 0 H VAL A 28 5.337 -4.878 -4.900 1.00 0.00 H new ATOM 0 HA VAL A 28 6.121 -7.158 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 28 6.187 -8.077 -5.563 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.716 -7.138 -7.248 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.427 -5.992 -6.809 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.069 -5.774 -6.160 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.549 -8.773 -5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.940 -7.485 -4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.867 -8.821 -3.954 1.00 0.00 H new TER 382 VAL A 28