USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.3 X(o=-1.3,f=-0.96) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.606 F(o=-1.6!,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.915 0.361 1.401 1.00 1.00 N ATOM 22 CA CYS A 3 -4.926 0.976 2.733 1.00 1.00 C ATOM 23 C CYS A 3 -5.143 -0.088 3.806 1.00 1.00 C ATOM 24 O CYS A 3 -4.537 -0.044 4.878 1.00 1.00 O ATOM 25 CB CYS A 3 -6.036 2.030 2.824 1.00 1.00 C ATOM 26 SG CYS A 3 -5.299 3.661 3.106 1.00 1.00 S ATOM 0 HA CYS A 3 -3.962 1.458 2.897 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.621 2.038 1.904 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.721 1.783 3.635 1.00 1.00 H new ATOM 31 N SER A 4 -6.015 -1.046 3.504 1.00 1.00 N ATOM 32 CA SER A 4 -6.319 -2.129 4.445 1.00 1.00 C ATOM 33 C SER A 4 -5.648 -3.440 4.032 1.00 1.00 C ATOM 34 O SER A 4 -6.105 -4.521 4.404 1.00 1.00 O ATOM 35 CB SER A 4 -7.831 -2.333 4.531 1.00 1.00 C ATOM 36 OG SER A 4 -8.448 -1.078 4.809 1.00 1.00 O ATOM 0 H SER A 4 -6.523 -1.098 2.621 1.00 1.00 H new ATOM 0 HA SER A 4 -5.927 -1.841 5.421 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.211 -2.741 3.594 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.071 -3.053 5.313 1.00 1.00 H new ATOM 0 HG SER A 4 -9.419 -1.196 4.865 1.00 1.00 H new ATOM 42 N ASP A 5 -4.560 -3.342 3.270 1.00 1.00 N ATOM 43 CA ASP A 5 -3.831 -4.532 2.823 1.00 1.00 C ATOM 44 C ASP A 5 -2.321 -4.267 2.800 1.00 1.00 C ATOM 45 O ASP A 5 -1.739 -3.961 1.757 1.00 1.00 O ATOM 46 CB ASP A 5 -4.315 -4.951 1.427 1.00 1.00 C ATOM 47 CG ASP A 5 -3.885 -6.378 1.126 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.577 -7.278 1.555 1.00 1.00 O ATOM 49 OD2 ASP A 5 -2.874 -6.553 0.467 1.00 1.00 O ATOM 0 H ASP A 5 -4.164 -2.458 2.950 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.027 -5.341 3.526 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.401 -4.872 1.372 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.908 -4.275 0.675 1.00 1.00 H new ATOM 54 N PRO A 6 -1.675 -4.389 3.930 1.00 1.00 N ATOM 55 CA PRO A 6 -0.204 -4.167 4.040 1.00 1.00 C ATOM 56 C PRO A 6 0.579 -5.177 3.206 1.00 1.00 C ATOM 57 O PRO A 6 1.809 -5.157 3.175 1.00 1.00 O ATOM 58 CB PRO A 6 0.100 -4.323 5.535 1.00 1.00 C ATOM 59 CG PRO A 6 -1.222 -4.296 6.233 1.00 1.00 C ATOM 60 CD PRO A 6 -2.266 -4.760 5.220 1.00 1.00 C ATOM 0 HA PRO A 6 0.091 -3.189 3.660 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.625 -5.258 5.730 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.743 -3.517 5.888 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.212 -4.950 7.105 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.450 -3.292 6.590 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.442 -5.834 5.288 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.226 -4.269 5.378 1.00 1.00 H new ATOM 68 N ARG A 7 -0.148 -6.067 2.538 1.00 1.00 N ATOM 69 CA ARG A 7 0.480 -7.087 1.703 1.00 1.00 C ATOM 70 C ARG A 7 0.636 -6.590 0.258 1.00 1.00 C ATOM 71 O ARG A 7 1.511 -7.052 -0.476 1.00 1.00 O ATOM 72 CB ARG A 7 -0.351 -8.380 1.755 1.00 1.00 C ATOM 73 CG ARG A 7 0.187 -9.391 0.737 1.00 1.00 C ATOM 74 CD ARG A 7 -0.886 -9.719 -0.300 1.00 1.00 C ATOM 75 NE ARG A 7 -1.594 -8.502 -0.710 1.00 1.00 N ATOM 76 CZ ARG A 7 -2.233 -8.425 -1.857 1.00 1.00 C ATOM 77 NH1 ARG A 7 -2.209 -9.405 -2.682 1.00 1.00 N ATOM 78 NH2 ARG A 7 -2.892 -7.366 -2.142 1.00 1.00 N ATOM 0 H ARG A 7 -1.167 -6.104 2.558 1.00 1.00 H new ATOM 0 HA ARG A 7 1.478 -7.295 2.088 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.313 -8.806 2.758 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.397 -8.159 1.542 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.069 -8.985 0.242 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.499 -10.302 1.248 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.428 -10.190 -1.169 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.594 -10.436 0.115 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.591 -7.693 -0.089 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.692 -10.253 -2.451 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.707 -9.337 -3.569 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -2.919 -6.589 -1.482 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.390 -7.299 -3.030 1.00 1.00 H new ATOM 103 N ASN A 9 0.841 -3.122 -0.436 1.00 1.00 N ATOM 104 CA ASN A 9 1.686 -1.932 -0.335 1.00 1.00 C ATOM 105 C ASN A 9 3.135 -2.245 -0.736 1.00 1.00 C ATOM 106 O ASN A 9 3.711 -3.237 -0.295 1.00 1.00 O ATOM 107 CB ASN A 9 1.638 -1.395 1.107 1.00 1.00 C ATOM 108 CG ASN A 9 2.851 -1.875 1.895 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.879 -3.006 2.361 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.863 -1.083 2.069 1.00 1.00 N ATOM 0 HA ASN A 9 1.307 -1.175 -1.022 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.612 -0.305 1.095 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.723 -1.730 1.596 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.678 -1.404 2.592 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.844 -0.139 1.682 1.00 1.00 H new ATOM 117 N TYR A 10 3.718 -1.389 -1.569 1.00 1.00 N ATOM 118 CA TYR A 10 5.092 -1.582 -2.008 1.00 1.00 C ATOM 119 C TYR A 10 6.065 -0.881 -1.056 1.00 1.00 C ATOM 120 O TYR A 10 5.685 -0.435 0.028 1.00 1.00 O ATOM 121 CB TYR A 10 5.285 -1.035 -3.434 1.00 1.00 C ATOM 122 CG TYR A 10 3.988 -0.495 -3.994 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.870 -1.327 -4.123 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.913 0.842 -4.392 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.677 -0.816 -4.651 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.722 1.349 -4.919 1.00 1.00 C ATOM 127 CZ TYR A 10 1.606 0.521 -5.048 1.00 1.00 C ATOM 128 OH TYR A 10 0.437 1.031 -5.562 1.00 1.00 O ATOM 0 H TYR A 10 3.262 -0.560 -1.951 1.00 1.00 H new ATOM 0 HA TYR A 10 5.299 -2.652 -2.005 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.037 -0.246 -3.425 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.662 -1.826 -4.082 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.927 -2.361 -3.816 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.776 1.484 -4.292 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.813 -1.456 -4.751 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.665 2.383 -5.227 1.00 1.00 H new ATOM 0 HH TYR A 10 0.563 1.977 -5.786 1.00 1.00 H new ATOM 138 N ASP A 11 7.318 -0.779 -1.477 1.00 1.00 N ATOM 139 CA ASP A 11 8.345 -0.126 -0.671 1.00 1.00 C ATOM 140 C ASP A 11 8.002 1.346 -0.436 1.00 1.00 C ATOM 141 O ASP A 11 8.583 2.013 0.425 1.00 1.00 O ATOM 142 CB ASP A 11 9.683 -0.233 -1.410 1.00 1.00 C ATOM 143 CG ASP A 11 10.819 -0.444 -0.428 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.775 -1.414 0.303 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.724 0.363 -0.428 1.00 1.00 O ATOM 0 H ASP A 11 7.650 -1.139 -2.372 1.00 1.00 H new ATOM 0 HA ASP A 11 8.405 -0.617 0.300 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.648 -1.061 -2.118 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.859 0.674 -1.989 1.00 1.00 H new ATOM 150 N HIS A 12 7.068 1.841 -1.232 1.00 1.00 N ATOM 151 CA HIS A 12 6.648 3.239 -1.152 1.00 1.00 C ATOM 152 C HIS A 12 5.352 3.461 -1.941 1.00 1.00 C ATOM 153 O HIS A 12 5.373 3.990 -3.052 1.00 1.00 O ATOM 154 CB HIS A 12 7.764 4.120 -1.717 1.00 1.00 C ATOM 155 CG HIS A 12 8.403 3.423 -2.883 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.909 2.508 -3.769 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.723 3.632 -3.247 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.900 2.143 -4.675 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.976 2.851 -4.315 1.00 1.00 N flip ATOM 0 H HIS A 12 6.582 1.297 -1.945 1.00 1.00 H new ATOM 0 HA HIS A 12 6.458 3.500 -0.111 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.360 5.082 -2.031 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.508 4.323 -0.947 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.421 4.299 -2.763 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.818 1.441 -5.491 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.877 2.805 -4.791 1.00 1.00 H new ATOM 167 N PRO A 13 4.239 3.046 -1.401 1.00 1.00 N ATOM 168 CA PRO A 13 2.916 3.183 -2.067 1.00 1.00 C ATOM 169 C PRO A 13 2.176 4.482 -1.707 1.00 1.00 C ATOM 170 O PRO A 13 0.982 4.617 -1.983 1.00 1.00 O ATOM 171 CB PRO A 13 2.167 1.957 -1.548 1.00 1.00 C ATOM 172 CG PRO A 13 2.761 1.654 -0.199 1.00 1.00 C ATOM 173 CD PRO A 13 4.106 2.387 -0.100 1.00 1.00 C ATOM 0 HA PRO A 13 3.003 3.236 -3.152 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.098 2.156 -1.469 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.284 1.111 -2.226 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.090 1.980 0.595 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.902 0.580 -0.077 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.109 3.109 0.717 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.927 1.694 0.084 1.00 1.00 H new ATOM 181 N GLU A 14 2.889 5.425 -1.098 1.00 1.00 N ATOM 182 CA GLU A 14 2.301 6.709 -0.703 1.00 1.00 C ATOM 183 C GLU A 14 1.304 6.543 0.448 1.00 1.00 C ATOM 184 O GLU A 14 0.775 5.455 0.692 1.00 1.00 O ATOM 185 CB GLU A 14 1.607 7.373 -1.898 1.00 1.00 C ATOM 186 CG GLU A 14 1.210 8.809 -1.523 1.00 1.00 C ATOM 187 CD GLU A 14 1.301 9.718 -2.736 1.00 1.00 C ATOM 188 OE1 GLU A 14 2.402 10.080 -3.098 1.00 1.00 O ATOM 189 OE2 GLU A 14 0.269 10.053 -3.282 1.00 1.00 O ATOM 0 H GLU A 14 3.877 5.327 -0.865 1.00 1.00 H new ATOM 0 HA GLU A 14 3.115 7.347 -0.359 1.00 1.00 H new ATOM 0 HB2 GLU A 14 2.273 7.381 -2.761 1.00 1.00 H new ATOM 0 HB3 GLU A 14 0.723 6.802 -2.183 1.00 1.00 H new ATOM 0 HG2 GLU A 14 0.194 8.821 -1.127 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.864 9.179 -0.733 1.00 1.00 H new ATOM 196 N ILE A 15 1.050 7.635 1.154 1.00 1.00 N ATOM 197 CA ILE A 15 0.115 7.619 2.281 1.00 1.00 C ATOM 198 C ILE A 15 -1.330 7.472 1.784 1.00 1.00 C ATOM 199 O ILE A 15 -2.201 8.282 2.105 1.00 1.00 O ATOM 200 CB ILE A 15 0.264 8.916 3.091 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.741 9.138 3.440 1.00 1.00 C ATOM 202 CG2 ILE A 15 -0.550 8.817 4.383 1.00 1.00 C ATOM 203 CD1 ILE A 15 2.280 7.941 4.223 1.00 1.00 C ATOM 0 H ILE A 15 1.475 8.544 0.971 1.00 1.00 H new ATOM 0 HA ILE A 15 0.346 6.765 2.918 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.102 9.752 2.495 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.321 9.277 2.528 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.851 10.048 4.030 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.441 9.739 4.953 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -1.601 8.663 4.140 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.189 7.978 4.977 1.00 1.00 H new ATOM 0 HD11 ILE A 15 3.329 8.108 4.466 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.709 7.821 5.144 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.187 7.039 3.618 1.00 1.00 H new ATOM 215 N CYS A 16 -1.575 6.431 0.994 1.00 1.00 N ATOM 216 CA CYS A 16 -2.913 6.184 0.451 1.00 1.00 C ATOM 217 C CYS A 16 -3.421 7.395 -0.331 1.00 1.00 C ATOM 218 O CYS A 16 -4.624 7.638 -0.405 1.00 1.00 O ATOM 219 CB CYS A 16 -3.889 5.864 1.583 1.00 1.00 C ATOM 220 SG CYS A 16 -4.657 4.250 1.283 1.00 1.00 S ATOM 0 H CYS A 16 -0.872 5.747 0.715 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.848 5.333 -0.228 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.364 5.857 2.538 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.655 6.637 1.646 1.00 1.00 H new