USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 86 hydrogens (2 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 Single : A 1 ILE N :NH3+ 166:sc= -0.411 (180deg=-1.01) USER MOD Single : A 4 ASN :FLIP amide:sc= -4.43! C(o=-5.4!,f=-4.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 53:sc= 0.411 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.809 6.666 -2.946 1.00 0.00 N ATOM 2 CA ILE A 1 0.714 5.852 -1.750 1.00 0.00 C ATOM 3 C ILE A 1 -0.451 4.881 -1.879 1.00 0.00 C ATOM 4 O ILE A 1 -1.510 5.243 -2.387 1.00 0.00 O ATOM 5 CB ILE A 1 0.535 6.755 -0.533 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.189 8.032 -0.949 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.904 7.110 0.042 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.697 8.756 0.294 1.00 0.00 C ATOM 0 H1 ILE A 1 1.438 7.474 -2.767 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.193 6.094 -3.725 1.00 0.00 H new ATOM 0 H3 ILE A 1 -0.136 7.014 -3.205 1.00 0.00 H new ATOM 0 HA ILE A 1 1.630 5.275 -1.624 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.053 6.234 0.223 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.486 8.679 -1.510 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -1.022 7.792 -1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.777 7.755 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.421 6.198 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.492 7.631 -0.714 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.214 9.668 -0.002 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.386 8.108 0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.146 9.009 0.937 1.00 0.00 H new ATOM 22 N CYS A 2 -0.221 3.663 -1.410 1.00 0.00 N ATOM 23 CA CYS A 2 -1.245 2.634 -1.468 1.00 0.00 C ATOM 24 C CYS A 2 -1.872 2.501 -0.078 1.00 0.00 C ATOM 25 O CYS A 2 -1.226 2.789 0.928 1.00 0.00 O ATOM 26 CB CYS A 2 -0.682 1.303 -1.969 1.00 0.00 C ATOM 27 SG CYS A 2 -1.942 0.097 -2.524 1.00 0.00 S ATOM 0 H CYS A 2 0.659 3.366 -0.988 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.013 2.922 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.000 1.501 -2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.093 0.851 -1.171 1.00 0.00 H new ATOM 32 N CYS A 3 -3.123 2.064 -0.066 1.00 0.00 N ATOM 33 CA CYS A 3 -3.843 1.890 1.183 1.00 0.00 C ATOM 34 C CYS A 3 -4.571 0.544 1.134 1.00 0.00 C ATOM 35 O CYS A 3 -5.800 0.499 1.143 1.00 0.00 O ATOM 36 CB CYS A 3 -4.806 3.050 1.447 1.00 0.00 C ATOM 37 SG CYS A 3 -5.324 3.233 3.193 1.00 0.00 S ATOM 0 H CYS A 3 -3.656 1.825 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.139 1.892 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.333 3.977 1.124 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.695 2.914 0.831 1.00 0.00 H new ATOM 42 N ASN A 4 -3.781 -0.518 1.083 1.00 0.00 N ATOM 43 CA ASN A 4 -4.335 -1.859 1.032 1.00 0.00 C ATOM 44 C ASN A 4 -3.241 -2.871 1.380 1.00 0.00 C ATOM 45 O ASN A 4 -2.059 -2.616 1.154 1.00 0.00 O ATOM 46 CB ASN A 4 -4.854 -2.190 -0.368 1.00 0.00 C ATOM 47 CG ASN A 4 -5.833 -1.120 -0.856 1.00 0.00 C ATOM 48 OD1 ASN A 4 -5.248 -0.059 -1.405 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -7.041 -1.249 -0.741 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.762 -0.477 1.076 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.160 -1.909 1.743 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.017 -2.266 -1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.348 -3.162 -0.357 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.425 -2.090 -0.309 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.666 -0.516 -1.076 1.00 0.00 H new ATOM 56 N PRO A 5 -3.685 -4.029 1.940 1.00 0.00 N ATOM 57 CA PRO A 5 -2.757 -5.080 2.322 1.00 0.00 C ATOM 58 C PRO A 5 -2.243 -5.831 1.092 1.00 0.00 C ATOM 59 O PRO A 5 -1.154 -6.401 1.120 1.00 0.00 O ATOM 60 CB PRO A 5 -3.539 -5.967 3.277 1.00 0.00 C ATOM 61 CG PRO A 5 -5.006 -5.650 3.034 1.00 0.00 C ATOM 62 CD PRO A 5 -5.077 -4.366 2.223 1.00 0.00 C ATOM 0 HA PRO A 5 -1.859 -4.694 2.804 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.331 -7.021 3.090 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.262 -5.766 4.312 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.490 -6.467 2.498 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.533 -5.533 3.981 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.645 -4.509 1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.571 -3.571 2.782 1.00 0.00 H new ATOM 70 N ALA A 6 -3.052 -5.807 0.044 1.00 0.00 N ATOM 71 CA ALA A 6 -2.693 -6.479 -1.194 1.00 0.00 C ATOM 72 C ALA A 6 -1.493 -5.770 -1.824 1.00 0.00 C ATOM 73 O ALA A 6 -0.900 -6.273 -2.777 1.00 0.00 O ATOM 74 CB ALA A 6 -3.905 -6.514 -2.126 1.00 0.00 C ATOM 0 H ALA A 6 -3.955 -5.333 0.026 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.402 -7.511 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.636 -7.018 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.720 -7.054 -1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.225 -5.495 -2.346 1.00 0.00 H new ATOM 80 N CYS A 7 -1.170 -4.611 -1.267 1.00 0.00 N ATOM 81 CA CYS A 7 -0.051 -3.828 -1.762 1.00 0.00 C ATOM 82 C CYS A 7 1.236 -4.395 -1.162 1.00 0.00 C ATOM 83 O CYS A 7 2.307 -4.281 -1.757 1.00 0.00 O ATOM 84 CB CYS A 7 -0.220 -2.340 -1.449 1.00 0.00 C ATOM 85 SG CYS A 7 -1.783 -1.601 -2.049 1.00 0.00 S ATOM 0 H CYS A 7 -1.664 -4.196 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.006 -3.901 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.160 -2.201 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.615 -1.794 -1.887 1.00 0.00 H new ATOM 90 N GLY A 8 1.090 -4.995 0.010 1.00 0.00 N ATOM 91 CA GLY A 8 2.229 -5.582 0.699 1.00 0.00 C ATOM 92 C GLY A 8 3.403 -4.602 0.746 1.00 0.00 C ATOM 93 O GLY A 8 3.394 -3.653 1.529 1.00 0.00 O ATOM 0 H GLY A 8 0.201 -5.088 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.942 -5.860 1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.534 -6.497 0.191 1.00 0.00 H new ATOM 97 N PRO A 9 4.413 -4.873 -0.124 1.00 0.00 N ATOM 98 CA PRO A 9 5.592 -4.027 -0.188 1.00 0.00 C ATOM 99 C PRO A 9 5.285 -2.710 -0.901 1.00 0.00 C ATOM 100 O PRO A 9 6.182 -1.900 -1.133 1.00 0.00 O ATOM 101 CB PRO A 9 6.637 -4.863 -0.908 1.00 0.00 C ATOM 102 CG PRO A 9 5.870 -5.959 -1.628 1.00 0.00 C ATOM 103 CD PRO A 9 4.458 -5.987 -1.066 1.00 0.00 C ATOM 0 HA PRO A 9 5.949 -3.729 0.798 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.205 -4.256 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.353 -5.286 -0.203 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.850 -5.769 -2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.357 -6.923 -1.484 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.715 -5.869 -1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.248 -6.934 -0.570 1.00 0.00 H new ATOM 111 N LYS A 10 4.013 -2.535 -1.230 1.00 0.00 N ATOM 112 CA LYS A 10 3.576 -1.330 -1.913 1.00 0.00 C ATOM 113 C LYS A 10 2.612 -0.558 -1.011 1.00 0.00 C ATOM 114 O LYS A 10 2.105 0.495 -1.393 1.00 0.00 O ATOM 115 CB LYS A 10 2.990 -1.674 -3.286 1.00 0.00 C ATOM 116 CG LYS A 10 2.725 -0.408 -4.101 1.00 0.00 C ATOM 117 CD LYS A 10 1.326 -0.436 -4.721 1.00 0.00 C ATOM 118 CE LYS A 10 1.394 -0.235 -6.236 1.00 0.00 C ATOM 119 NZ LYS A 10 1.937 -1.444 -6.895 1.00 0.00 N ATOM 0 H LYS A 10 3.272 -3.208 -1.036 1.00 0.00 H new ATOM 0 HA LYS A 10 4.425 -0.675 -2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.679 -2.322 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.061 -2.231 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.825 0.468 -3.461 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.473 -0.315 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.844 -1.388 -4.498 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.711 0.345 -4.274 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.399 -0.017 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.022 0.625 -6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.977 -1.291 -7.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.894 -1.635 -6.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.322 -2.257 -6.690 1.00 0.00 H new ATOM 133 N TYR A 11 2.387 -1.113 0.172 1.00 0.00 N ATOM 134 CA TYR A 11 1.493 -0.490 1.133 1.00 0.00 C ATOM 135 C TYR A 11 2.092 0.809 1.677 1.00 0.00 C ATOM 136 O TYR A 11 3.179 0.802 2.253 1.00 0.00 O ATOM 137 CB TYR A 11 1.345 -1.489 2.282 1.00 0.00 C ATOM 138 CG TYR A 11 0.493 -0.979 3.445 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.951 0.057 4.234 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.733 -1.555 3.706 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.150 0.537 5.329 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.535 -1.074 4.802 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.054 -0.052 5.560 1.00 0.00 C ATOM 144 OH TYR A 11 -1.812 0.402 6.593 1.00 0.00 O ATOM 0 H TYR A 11 2.809 -1.987 0.486 1.00 0.00 H new ATOM 0 HA TYR A 11 0.539 -0.246 0.666 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.902 -2.407 1.896 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.336 -1.746 2.656 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.911 0.508 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.091 -2.366 3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.497 1.347 5.953 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.497 -1.515 5.017 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.919 1.373 6.518 1.00 0.00 H new ATOM 154 N SER A 12 1.357 1.893 1.476 1.00 0.00 N ATOM 155 CA SER A 12 1.802 3.196 1.939 1.00 0.00 C ATOM 156 C SER A 12 0.608 4.006 2.449 1.00 0.00 C ATOM 157 O SER A 12 0.250 5.026 1.863 1.00 0.00 O ATOM 158 CB SER A 12 2.525 3.959 0.827 1.00 0.00 C ATOM 159 OG SER A 12 3.924 4.063 1.073 1.00 0.00 O ATOM 0 H SER A 12 0.456 1.895 0.998 1.00 0.00 H new ATOM 0 HA SER A 12 2.507 3.046 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.361 3.454 -0.125 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.098 4.958 0.736 1.00 0.00 H new ATOM 0 HG SER A 12 4.349 4.555 0.340 1.00 0.00 H new ATOM 165 N CYS A 13 0.025 3.521 3.536 1.00 0.00 N ATOM 166 CA CYS A 13 -1.120 4.187 4.132 1.00 0.00 C ATOM 167 C CYS A 13 -1.091 3.935 5.641 1.00 0.00 C ATOM 168 O CYS A 13 -2.043 3.396 6.203 1.00 0.00 O ATOM 169 CB CYS A 13 -2.435 3.722 3.502 1.00 0.00 C ATOM 170 SG CYS A 13 -3.929 4.572 4.130 1.00 0.00 S ATOM 0 H CYS A 13 0.325 2.674 4.019 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.060 5.259 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.377 3.869 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.545 2.651 3.672 1.00 0.00 H new HETATM 175 N NH2 A 14 0.012 4.339 6.254 1.00 0.00 N TER 178 NH2 A 14