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+ -138:sc= -0.653 (180deg=-1.19) USER MOD Single : A 4 ASN :FLIP amide:sc= -1.56 F(o=-2.4!,f=-1.6) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -71:sc= 0.108 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.081 5.813 -2.898 1.00 0.00 N ATOM 2 CA ILE A 1 1.519 5.282 -1.673 1.00 0.00 C ATOM 3 C ILE A 1 0.320 4.401 -1.996 1.00 0.00 C ATOM 4 O ILE A 1 -0.370 4.630 -2.987 1.00 0.00 O ATOM 5 CB ILE A 1 1.114 6.434 -0.758 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.041 7.275 -1.443 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.334 7.303 -0.466 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.792 7.995 -0.386 1.00 0.00 C ATOM 0 H1 ILE A 1 3.119 5.771 -2.851 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.748 5.249 -3.706 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.780 6.801 -3.018 1.00 0.00 H new ATOM 0 HA ILE A 1 2.264 4.674 -1.160 1.00 0.00 H new ATOM 0 HB ILE A 1 0.720 6.035 0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.504 8.000 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.599 6.639 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.046 8.126 0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.100 6.702 0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.728 7.702 -1.400 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.559 8.596 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.266 7.261 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.146 8.643 0.207 1.00 0.00 H new ATOM 22 N CYS A 2 0.105 3.411 -1.143 1.00 0.00 N ATOM 23 CA CYS A 2 -1.005 2.491 -1.328 1.00 0.00 C ATOM 24 C CYS A 2 -1.589 2.161 0.047 1.00 0.00 C ATOM 25 O CYS A 2 -0.859 1.789 0.963 1.00 0.00 O ATOM 26 CB CYS A 2 -0.576 1.232 -2.084 1.00 0.00 C ATOM 27 SG CYS A 2 -1.956 0.231 -2.751 1.00 0.00 S ATOM 0 H CYS A 2 0.680 3.225 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.772 2.961 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.074 1.524 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.017 0.608 -1.416 1.00 0.00 H new ATOM 32 N CYS A 3 -2.903 2.308 0.147 1.00 0.00 N ATOM 33 CA CYS A 3 -3.594 2.030 1.394 1.00 0.00 C ATOM 34 C CYS A 3 -4.383 0.730 1.227 1.00 0.00 C ATOM 35 O CYS A 3 -5.610 0.750 1.147 1.00 0.00 O ATOM 36 CB CYS A 3 -4.494 3.194 1.814 1.00 0.00 C ATOM 37 SG CYS A 3 -4.784 3.329 3.616 1.00 0.00 S ATOM 0 H CYS A 3 -3.506 2.616 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.866 1.911 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.049 4.124 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.456 3.090 1.312 1.00 0.00 H new ATOM 42 N ASN A 4 -3.646 -0.371 1.178 1.00 0.00 N ATOM 43 CA ASN A 4 -4.261 -1.677 1.021 1.00 0.00 C ATOM 44 C ASN A 4 -3.252 -2.760 1.410 1.00 0.00 C ATOM 45 O ASN A 4 -2.044 -2.538 1.354 1.00 0.00 O ATOM 46 CB ASN A 4 -4.678 -1.919 -0.431 1.00 0.00 C ATOM 47 CG ASN A 4 -6.154 -2.311 -0.519 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.371 -3.463 -1.147 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -7.038 -1.615 -0.047 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.628 -0.384 1.244 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.143 -1.714 1.660 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.502 -1.018 -1.019 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.062 -2.708 -0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.803 -0.741 0.423 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.012 -1.907 -0.122 1.00 0.00 H new ATOM 56 N PRO A 5 -3.801 -3.940 1.806 1.00 0.00 N ATOM 57 CA PRO A 5 -2.962 -5.059 2.203 1.00 0.00 C ATOM 58 C PRO A 5 -2.323 -5.725 0.985 1.00 0.00 C ATOM 59 O PRO A 5 -1.196 -6.213 1.059 1.00 0.00 O ATOM 60 CB PRO A 5 -3.887 -5.989 2.972 1.00 0.00 C ATOM 61 CG PRO A 5 -5.301 -5.589 2.580 1.00 0.00 C ATOM 62 CD PRO A 5 -5.228 -4.240 1.885 1.00 0.00 C ATOM 0 HA PRO A 5 -2.119 -4.754 2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.692 -7.031 2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.736 -5.888 4.047 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.739 -6.336 1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.939 -5.530 3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.680 -4.280 0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.763 -3.475 2.448 1.00 0.00 H new ATOM 70 N ALA A 6 -3.069 -5.725 -0.110 1.00 0.00 N ATOM 71 CA ALA A 6 -2.589 -6.323 -1.345 1.00 0.00 C ATOM 72 C ALA A 6 -1.420 -5.499 -1.885 1.00 0.00 C ATOM 73 O ALA A 6 -0.741 -5.916 -2.821 1.00 0.00 O ATOM 74 CB ALA A 6 -3.742 -6.426 -2.346 1.00 0.00 C ATOM 0 H ALA A 6 -4.003 -5.320 -0.168 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.224 -7.334 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.381 -6.874 -3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.534 -7.047 -1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.133 -5.430 -2.554 1.00 0.00 H new ATOM 80 N CYS A 7 -1.219 -4.342 -1.270 1.00 0.00 N ATOM 81 CA CYS A 7 -0.144 -3.455 -1.678 1.00 0.00 C ATOM 82 C CYS A 7 1.177 -4.032 -1.163 1.00 0.00 C ATOM 83 O CYS A 7 2.222 -3.852 -1.786 1.00 0.00 O ATOM 84 CB CYS A 7 -0.372 -2.024 -1.185 1.00 0.00 C ATOM 85 SG CYS A 7 -2.001 -1.314 -1.619 1.00 0.00 S ATOM 0 H CYS A 7 -1.783 -3.999 -0.492 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.114 -3.394 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.261 -2.006 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.409 -1.384 -1.596 1.00 0.00 H new ATOM 90 N GLY A 8 1.086 -4.713 -0.031 1.00 0.00 N ATOM 91 CA GLY A 8 2.260 -5.318 0.576 1.00 0.00 C ATOM 92 C GLY A 8 3.417 -4.319 0.646 1.00 0.00 C ATOM 93 O GLY A 8 3.411 -3.414 1.479 1.00 0.00 O ATOM 0 H GLY A 8 0.217 -4.860 0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.016 -5.668 1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.563 -6.191 -0.001 1.00 0.00 H new ATOM 97 N PRO A 9 4.407 -4.522 -0.264 1.00 0.00 N ATOM 98 CA PRO A 9 5.568 -3.650 -0.313 1.00 0.00 C ATOM 99 C PRO A 9 5.216 -2.303 -0.947 1.00 0.00 C ATOM 100 O PRO A 9 6.093 -1.469 -1.170 1.00 0.00 O ATOM 101 CB PRO A 9 6.609 -4.425 -1.105 1.00 0.00 C ATOM 102 CG PRO A 9 5.843 -5.496 -1.864 1.00 0.00 C ATOM 103 CD PRO A 9 4.448 -5.583 -1.265 1.00 0.00 C ATOM 0 HA PRO A 9 5.947 -3.398 0.678 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.146 -3.769 -1.790 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.351 -4.871 -0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.789 -5.248 -2.924 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.352 -6.457 -1.787 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.681 -5.439 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.271 -6.560 -0.814 1.00 0.00 H new ATOM 111 N LYS A 10 3.931 -2.131 -1.219 1.00 0.00 N ATOM 112 CA LYS A 10 3.451 -0.899 -1.822 1.00 0.00 C ATOM 113 C LYS A 10 2.571 -0.152 -0.817 1.00 0.00 C ATOM 114 O LYS A 10 2.143 0.971 -1.077 1.00 0.00 O ATOM 115 CB LYS A 10 2.754 -1.191 -3.152 1.00 0.00 C ATOM 116 CG LYS A 10 2.504 0.101 -3.934 1.00 0.00 C ATOM 117 CD LYS A 10 1.195 0.019 -4.723 1.00 0.00 C ATOM 118 CE LYS A 10 1.414 -0.653 -6.080 1.00 0.00 C ATOM 119 NZ LYS A 10 0.237 -1.472 -6.447 1.00 0.00 N ATOM 0 H LYS A 10 3.207 -2.825 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 10 4.287 -0.242 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.367 -1.868 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.807 -1.698 -2.967 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.466 0.945 -3.246 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.334 0.284 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.456 -0.541 -4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.792 1.021 -4.870 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.590 0.105 -6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.304 -1.281 -6.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.401 -1.921 -7.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.087 -2.206 -5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.605 -0.864 -6.503 1.00 0.00 H new ATOM 133 N TYR A 11 2.329 -0.807 0.309 1.00 0.00 N ATOM 134 CA TYR A 11 1.508 -0.219 1.354 1.00 0.00 C ATOM 135 C TYR A 11 2.223 0.963 2.013 1.00 0.00 C ATOM 136 O TYR A 11 3.269 0.792 2.634 1.00 0.00 O ATOM 137 CB TYR A 11 1.301 -1.320 2.396 1.00 0.00 C ATOM 138 CG TYR A 11 0.384 -0.917 3.553 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.783 -0.224 3.298 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.722 -1.245 4.849 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.647 0.156 4.387 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.142 -0.866 5.938 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.284 -0.184 5.652 1.00 0.00 C ATOM 144 OH TYR A 11 -2.099 0.173 6.680 1.00 0.00 O ATOM 0 H TYR A 11 2.687 -1.738 0.521 1.00 0.00 H new ATOM 0 HA TYR A 11 0.568 0.150 0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.883 -2.198 1.904 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.271 -1.612 2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.048 0.033 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.635 -1.786 5.048 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.562 0.699 4.202 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.111 -1.117 6.957 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.055 1.143 6.811 1.00 0.00 H new ATOM 154 N SER A 12 1.628 2.136 1.853 1.00 0.00 N ATOM 155 CA SER A 12 2.194 3.346 2.425 1.00 0.00 C ATOM 156 C SER A 12 1.076 4.322 2.798 1.00 0.00 C ATOM 157 O SER A 12 0.965 5.398 2.213 1.00 0.00 O ATOM 158 CB SER A 12 3.173 4.008 1.453 1.00 0.00 C ATOM 159 OG SER A 12 4.463 4.184 2.032 1.00 0.00 O ATOM 0 H SER A 12 0.760 2.274 1.336 1.00 0.00 H new ATOM 0 HA SER A 12 2.745 3.073 3.325 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.259 3.398 0.554 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.779 4.976 1.145 1.00 0.00 H new ATOM 0 HG SER A 12 5.059 4.608 1.380 1.00 0.00 H new ATOM 165 N CYS A 13 0.275 3.910 3.770 1.00 0.00 N ATOM 166 CA CYS A 13 -0.831 4.734 4.228 1.00 0.00 C ATOM 167 C CYS A 13 -1.055 4.454 5.715 1.00 0.00 C ATOM 168 O CYS A 13 -1.193 5.381 6.512 1.00 0.00 O ATOM 169 CB CYS A 13 -2.096 4.492 3.404 1.00 0.00 C ATOM 170 SG CYS A 13 -3.645 5.078 4.184 1.00 0.00 S ATOM 0 H CYS A 13 0.370 3.017 4.253 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.584 5.787 4.091 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.983 4.985 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.186 3.424 3.208 1.00 0.00 H new HETATM 175 N NH2 A 14 -1.085 3.171 6.044 1.00 0.00 N TER 178 NH2 A 14