USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 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= -3.6! C(o=-3.6!,f=-5.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.456 X(o=-0.46,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.218 -0.143 -1.803 1.00 1.00 N ATOM 22 CA CYS A 3 -4.089 0.632 -0.562 1.00 1.00 C ATOM 23 C CYS A 3 -4.754 -0.105 0.596 1.00 1.00 C ATOM 24 O CYS A 3 -4.308 -0.029 1.740 1.00 1.00 O ATOM 25 CB CYS A 3 -4.719 2.012 -0.728 1.00 1.00 C ATOM 26 SG CYS A 3 -3.491 3.278 -0.330 1.00 1.00 S ATOM 0 HA CYS A 3 -3.028 0.753 -0.342 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.075 2.142 -1.750 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.585 2.110 -0.074 1.00 1.00 H new ATOM 31 N SER A 4 -5.805 -0.839 0.276 1.00 1.00 N ATOM 32 CA SER A 4 -6.528 -1.625 1.270 1.00 1.00 C ATOM 33 C SER A 4 -5.899 -3.012 1.380 1.00 1.00 C ATOM 34 O SER A 4 -6.091 -3.729 2.367 1.00 1.00 O ATOM 35 CB SER A 4 -7.990 -1.753 0.845 1.00 1.00 C ATOM 36 OG SER A 4 -8.760 -2.274 1.922 1.00 1.00 O ATOM 0 H SER A 4 -6.181 -0.910 -0.669 1.00 1.00 H new ATOM 0 HA SER A 4 -6.474 -1.130 2.239 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.378 -0.779 0.546 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.070 -2.408 -0.022 1.00 1.00 H new ATOM 0 HG SER A 4 -9.697 -2.353 1.646 1.00 1.00 H new ATOM 42 N ASP A 5 -5.142 -3.369 0.347 1.00 1.00 N ATOM 43 CA ASP A 5 -4.467 -4.657 0.285 1.00 1.00 C ATOM 44 C ASP A 5 -3.137 -4.623 1.051 1.00 1.00 C ATOM 45 O ASP A 5 -2.192 -3.930 0.655 1.00 1.00 O ATOM 46 CB ASP A 5 -4.209 -5.010 -1.183 1.00 1.00 C ATOM 47 CG ASP A 5 -4.204 -6.513 -1.368 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.373 -7.159 -0.762 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.021 -6.997 -2.127 1.00 1.00 O ATOM 0 H ASP A 5 -4.981 -2.775 -0.466 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.103 -5.411 0.749 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.978 -4.562 -1.813 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.253 -4.594 -1.502 1.00 1.00 H new ATOM 54 N PRO A 6 -3.043 -5.361 2.129 1.00 1.00 N ATOM 55 CA PRO A 6 -1.800 -5.421 2.959 1.00 1.00 C ATOM 56 C PRO A 6 -0.570 -5.756 2.118 1.00 1.00 C ATOM 57 O PRO A 6 0.551 -5.381 2.462 1.00 1.00 O ATOM 58 CB PRO A 6 -2.093 -6.529 3.975 1.00 1.00 C ATOM 59 CG PRO A 6 -3.581 -6.610 4.051 1.00 1.00 C ATOM 60 CD PRO A 6 -4.106 -6.218 2.675 1.00 1.00 C ATOM 0 HA PRO A 6 -1.570 -4.464 3.428 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.663 -7.479 3.656 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.662 -6.294 4.948 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.902 -7.617 4.316 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.967 -5.940 4.819 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.277 -7.093 2.047 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -5.054 -5.685 2.745 1.00 1.00 H new ATOM 68 N ARG A 7 -0.794 -6.458 1.016 1.00 1.00 N ATOM 69 CA ARG A 7 0.293 -6.842 0.121 1.00 1.00 C ATOM 70 C ARG A 7 0.827 -5.622 -0.629 1.00 1.00 C ATOM 71 O ARG A 7 2.035 -5.477 -0.827 1.00 1.00 O ATOM 72 CB ARG A 7 -0.220 -7.893 -0.869 1.00 1.00 C ATOM 73 CG ARG A 7 0.835 -8.160 -1.946 1.00 1.00 C ATOM 74 CD ARG A 7 0.860 -9.653 -2.269 1.00 1.00 C ATOM 75 NE ARG A 7 1.659 -10.356 -1.266 1.00 1.00 N ATOM 76 CZ ARG A 7 1.339 -11.551 -0.822 1.00 1.00 C ATOM 77 NH1 ARG A 7 0.294 -12.156 -1.263 1.00 1.00 N ATOM 78 NH2 ARG A 7 2.080 -12.117 0.060 1.00 1.00 N ATOM 0 H ARG A 7 -1.717 -6.774 0.719 1.00 1.00 H new ATOM 0 HA ARG A 7 1.110 -7.262 0.707 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.454 -8.817 -0.341 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.144 -7.547 -1.332 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.608 -7.586 -2.844 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.816 -7.835 -1.599 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.155 -10.050 -2.284 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.280 -9.814 -3.262 1.00 1.00 H new ATOM 0 HE ARG A 7 2.495 -9.902 -0.898 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.296 -11.709 -1.964 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.055 -13.083 -0.911 1.00 1.00 H new ATOM 0 HH21 ARG A 7 2.910 -11.640 0.411 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.839 -13.044 0.410 1.00 1.00 H new ATOM 103 N ASN A 9 -0.142 -2.061 0.131 1.00 1.00 N ATOM 104 CA ASN A 9 0.176 -1.032 1.129 1.00 1.00 C ATOM 105 C ASN A 9 1.593 -1.238 1.684 1.00 1.00 C ATOM 106 O ASN A 9 2.321 -0.277 1.935 1.00 1.00 O ATOM 107 CB ASN A 9 -0.844 -1.103 2.272 1.00 1.00 C ATOM 108 CG ASN A 9 -1.100 0.287 2.841 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.165 1.010 3.175 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.316 0.714 2.963 1.00 1.00 N ATOM 0 HA ASN A 9 0.130 -0.052 0.654 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.778 -1.532 1.909 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.475 -1.762 3.057 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.494 1.647 3.335 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.096 0.118 2.687 1.00 1.00 H new ATOM 117 N TYR A 10 1.975 -2.502 1.861 1.00 1.00 N ATOM 118 CA TYR A 10 3.307 -2.836 2.373 1.00 1.00 C ATOM 119 C TYR A 10 4.383 -2.480 1.350 1.00 1.00 C ATOM 120 O TYR A 10 5.402 -1.871 1.680 1.00 1.00 O ATOM 121 CB TYR A 10 3.381 -4.338 2.667 1.00 1.00 C ATOM 122 CG TYR A 10 3.101 -4.594 4.127 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.005 -3.989 4.751 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.941 -5.441 4.856 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.751 -4.236 6.108 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.686 -5.685 6.209 1.00 1.00 C ATOM 127 CZ TYR A 10 2.593 -5.081 6.835 1.00 1.00 C ATOM 128 OH TYR A 10 2.343 -5.329 8.164 1.00 1.00 O ATOM 0 H TYR A 10 1.386 -3.310 1.659 1.00 1.00 H new ATOM 0 HA TYR A 10 3.479 -2.264 3.285 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.659 -4.873 2.051 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.368 -4.720 2.405 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.356 -3.333 4.189 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.787 -5.907 4.374 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.904 -3.773 6.591 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.335 -6.341 6.771 1.00 1.00 H new ATOM 0 HH TYR A 10 3.025 -5.938 8.517 1.00 1.00 H new ATOM 138 N ASP A 11 4.141 -2.887 0.115 1.00 1.00 N ATOM 139 CA ASP A 11 5.074 -2.642 -0.976 1.00 1.00 C ATOM 140 C ASP A 11 5.005 -1.194 -1.467 1.00 1.00 C ATOM 141 O ASP A 11 5.973 -0.680 -2.031 1.00 1.00 O ATOM 142 CB ASP A 11 4.744 -3.591 -2.132 1.00 1.00 C ATOM 143 CG ASP A 11 5.406 -4.940 -1.918 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.321 -5.455 -0.820 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.976 -5.446 -2.861 1.00 1.00 O ATOM 0 H ASP A 11 3.299 -3.393 -0.160 1.00 1.00 H new ATOM 0 HA ASP A 11 6.085 -2.820 -0.610 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.664 -3.717 -2.209 1.00 1.00 H new ATOM 0 HB3 ASP A 11 5.083 -3.158 -3.073 1.00 1.00 H new ATOM 150 N HIS A 12 3.856 -0.552 -1.275 1.00 1.00 N ATOM 151 CA HIS A 12 3.674 0.824 -1.735 1.00 1.00 C ATOM 152 C HIS A 12 3.159 1.749 -0.624 1.00 1.00 C ATOM 153 O HIS A 12 2.030 2.236 -0.675 1.00 1.00 O ATOM 154 CB HIS A 12 2.697 0.830 -2.912 1.00 1.00 C ATOM 155 CG HIS A 12 3.118 -0.208 -3.911 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.900 0.099 -5.010 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.886 -1.558 -3.979 1.00 1.00 C ATOM 158 CE1 HIS A 12 4.113 -1.041 -5.688 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.516 -2.084 -5.105 1.00 1.00 N ATOM 0 H HIS A 12 3.044 -0.956 -0.809 1.00 1.00 H new ATOM 0 HA HIS A 12 4.647 1.207 -2.043 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.686 0.625 -2.561 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.678 1.815 -3.379 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.304 -2.126 -3.269 1.00 1.00 H new ATOM 0 HE1 HIS A 12 4.696 -1.106 -6.595 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.520 -3.055 -5.417 1.00 1.00 H new ATOM 167 N PRO A 13 3.968 2.022 0.363 1.00 1.00 N ATOM 168 CA PRO A 13 3.579 2.937 1.478 1.00 1.00 C ATOM 169 C PRO A 13 3.362 4.372 0.984 1.00 1.00 C ATOM 170 O PRO A 13 2.584 5.131 1.566 1.00 1.00 O ATOM 171 CB PRO A 13 4.769 2.863 2.446 1.00 1.00 C ATOM 172 CG PRO A 13 5.920 2.372 1.628 1.00 1.00 C ATOM 173 CD PRO A 13 5.330 1.493 0.530 1.00 1.00 C ATOM 0 HA PRO A 13 2.636 2.646 1.941 1.00 1.00 H new ATOM 0 HB2 PRO A 13 4.984 3.840 2.879 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.559 2.186 3.274 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.475 3.207 1.200 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.619 1.806 2.243 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.905 1.564 -0.394 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.320 0.442 0.819 1.00 1.00 H new ATOM 181 N GLU A 14 4.060 4.730 -0.091 1.00 1.00 N ATOM 182 CA GLU A 14 3.964 6.074 -0.669 1.00 1.00 C ATOM 183 C GLU A 14 2.558 6.393 -1.193 1.00 1.00 C ATOM 184 O GLU A 14 2.103 7.535 -1.105 1.00 1.00 O ATOM 185 CB GLU A 14 4.990 6.220 -1.804 1.00 1.00 C ATOM 186 CG GLU A 14 4.677 5.229 -2.944 1.00 1.00 C ATOM 187 CD GLU A 14 5.441 3.926 -2.752 1.00 1.00 C ATOM 188 OE1 GLU A 14 5.689 3.562 -1.619 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.781 3.312 -3.743 1.00 1.00 O ATOM 0 H GLU A 14 4.701 4.108 -0.583 1.00 1.00 H new ATOM 0 HA GLU A 14 4.177 6.787 0.128 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.975 7.241 -2.187 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.994 6.038 -1.421 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.606 5.027 -2.973 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.943 5.674 -3.903 1.00 1.00 H new ATOM 196 N ILE A 15 1.873 5.397 -1.746 1.00 1.00 N ATOM 197 CA ILE A 15 0.528 5.626 -2.285 1.00 1.00 C ATOM 198 C ILE A 15 -0.504 5.692 -1.165 1.00 1.00 C ATOM 199 O ILE A 15 -1.478 6.446 -1.250 1.00 1.00 O ATOM 200 CB ILE A 15 0.150 4.527 -3.287 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.224 3.242 -2.542 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.336 4.256 -4.217 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.272 2.062 -3.518 1.00 1.00 C ATOM 0 H ILE A 15 2.214 4.440 -1.834 1.00 1.00 H new ATOM 0 HA ILE A 15 0.535 6.584 -2.804 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.707 4.858 -3.874 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.504 3.044 -1.755 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.193 3.362 -2.057 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.069 3.475 -4.929 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.591 5.168 -4.757 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.194 3.931 -3.628 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.539 1.154 -2.978 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.017 2.258 -4.289 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.706 1.934 -3.982 1.00 1.00 H new ATOM 215 N CYS A 16 -0.292 4.902 -0.118 1.00 1.00 N ATOM 216 CA CYS A 16 -1.218 4.890 1.017 1.00 1.00 C ATOM 217 C CYS A 16 -0.831 5.942 2.054 1.00 1.00 C ATOM 218 O CYS A 16 -1.693 6.637 2.594 1.00 1.00 O ATOM 219 CB CYS A 16 -1.240 3.508 1.672 1.00 1.00 C ATOM 220 SG CYS A 16 -2.913 2.832 1.551 1.00 1.00 S ATOM 0 H CYS A 16 0.502 4.268 -0.028 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.212 5.126 0.638 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.529 2.845 1.179 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.937 3.581 2.716 1.00 1.00 H new