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 -29:sc= 0.16 USER MOD Single : A 9 ASN : amide:sc= -1.34 K(o=-1.3,f=-2.2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.36 K(o=-1.4,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.252 -0.190 -1.892 1.00 1.00 N ATOM 22 CA CYS A 3 -4.117 0.549 -0.634 1.00 1.00 C ATOM 23 C CYS A 3 -4.857 -0.174 0.486 1.00 1.00 C ATOM 24 O CYS A 3 -4.505 -0.051 1.663 1.00 1.00 O ATOM 25 CB CYS A 3 -4.648 1.978 -0.778 1.00 1.00 C ATOM 26 SG CYS A 3 -3.381 3.177 -0.257 1.00 1.00 S ATOM 0 HA CYS A 3 -3.057 0.601 -0.384 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.932 2.165 -1.814 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.547 2.102 -0.174 1.00 1.00 H new ATOM 31 N SER A 4 -5.867 -0.946 0.105 1.00 1.00 N ATOM 32 CA SER A 4 -6.647 -1.718 1.068 1.00 1.00 C ATOM 33 C SER A 4 -6.056 -3.118 1.216 1.00 1.00 C ATOM 34 O SER A 4 -6.372 -3.837 2.163 1.00 1.00 O ATOM 35 CB SER A 4 -8.097 -1.817 0.602 1.00 1.00 C ATOM 36 OG SER A 4 -8.887 -2.416 1.630 1.00 1.00 O ATOM 0 H SER A 4 -6.166 -1.055 -0.864 1.00 1.00 H new ATOM 0 HA SER A 4 -6.615 -1.214 2.034 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.482 -0.826 0.364 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.157 -2.410 -0.310 1.00 1.00 H new ATOM 0 HG SER A 4 -8.329 -3.025 2.158 1.00 1.00 H new ATOM 42 N ASP A 5 -5.193 -3.491 0.277 1.00 1.00 N ATOM 43 CA ASP A 5 -4.550 -4.799 0.309 1.00 1.00 C ATOM 44 C ASP A 5 -3.153 -4.682 0.935 1.00 1.00 C ATOM 45 O ASP A 5 -2.220 -4.166 0.309 1.00 1.00 O ATOM 46 CB ASP A 5 -4.452 -5.366 -1.114 1.00 1.00 C ATOM 47 CG ASP A 5 -5.120 -6.729 -1.176 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.313 -6.776 -1.416 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.430 -7.710 -0.977 1.00 1.00 O ATOM 0 H ASP A 5 -4.923 -2.907 -0.514 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.148 -5.477 0.917 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.929 -4.685 -1.819 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.406 -5.450 -1.410 1.00 1.00 H new ATOM 54 N PRO A 6 -2.999 -5.132 2.156 1.00 1.00 N ATOM 55 CA PRO A 6 -1.703 -5.068 2.889 1.00 1.00 C ATOM 56 C PRO A 6 -0.483 -5.259 1.984 1.00 1.00 C ATOM 57 O PRO A 6 0.439 -4.441 2.003 1.00 1.00 O ATOM 58 CB PRO A 6 -1.839 -6.199 3.908 1.00 1.00 C ATOM 59 CG PRO A 6 -3.298 -6.258 4.224 1.00 1.00 C ATOM 60 CD PRO A 6 -4.047 -5.758 2.982 1.00 1.00 C ATOM 0 HA PRO A 6 -1.529 -4.090 3.338 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.485 -7.145 3.498 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.249 -5.998 4.802 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.598 -7.276 4.471 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.530 -5.638 5.090 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.534 -6.578 2.454 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.825 -5.043 3.247 1.00 1.00 H new ATOM 68 N ARG A 7 -0.476 -6.324 1.187 1.00 1.00 N ATOM 69 CA ARG A 7 0.654 -6.570 0.293 1.00 1.00 C ATOM 70 C ARG A 7 1.034 -5.289 -0.445 1.00 1.00 C ATOM 71 O ARG A 7 2.205 -4.908 -0.483 1.00 1.00 O ATOM 72 CB ARG A 7 0.320 -7.664 -0.733 1.00 1.00 C ATOM 73 CG ARG A 7 1.165 -7.433 -1.998 1.00 1.00 C ATOM 74 CD ARG A 7 1.261 -8.714 -2.820 1.00 1.00 C ATOM 75 NE ARG A 7 1.280 -8.377 -4.246 1.00 1.00 N ATOM 76 CZ ARG A 7 0.191 -8.410 -4.987 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.927 -8.799 -4.487 1.00 1.00 N ATOM 78 NH2 ARG A 7 0.251 -8.057 -6.220 1.00 1.00 N ATOM 0 H ARG A 7 -1.222 -7.018 1.140 1.00 1.00 H new ATOM 0 HA ARG A 7 1.493 -6.904 0.903 1.00 1.00 H new ATOM 0 HB2 ARG A 7 0.528 -8.649 -0.315 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.742 -7.639 -0.979 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.720 -6.641 -2.600 1.00 1.00 H new ATOM 0 HG3 ARG A 7 2.164 -7.098 -1.719 1.00 1.00 H new ATOM 0 HD2 ARG A 7 2.164 -9.264 -2.553 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.415 -9.365 -2.600 1.00 1.00 H new ATOM 0 HE ARG A 7 2.164 -8.108 -4.678 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.976 -9.085 -3.509 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.765 -8.821 -5.068 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.138 -7.753 -6.621 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.589 -8.080 -6.799 1.00 1.00 H new ATOM 103 N ASN A 9 -0.332 -2.015 0.149 1.00 1.00 N ATOM 104 CA ASN A 9 -0.150 -0.974 1.159 1.00 1.00 C ATOM 105 C ASN A 9 1.255 -1.052 1.773 1.00 1.00 C ATOM 106 O ASN A 9 1.847 -0.030 2.124 1.00 1.00 O ATOM 107 CB ASN A 9 -1.211 -1.136 2.253 1.00 1.00 C ATOM 108 CG ASN A 9 -1.390 0.168 3.017 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.455 0.658 3.644 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.537 0.769 2.996 1.00 1.00 N ATOM 0 HA ASN A 9 -0.260 0.001 0.684 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.159 -1.436 1.807 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.916 -1.929 2.940 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.662 1.647 3.500 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.315 0.364 2.476 1.00 1.00 H new ATOM 117 N TYR A 10 1.778 -2.270 1.903 1.00 1.00 N ATOM 118 CA TYR A 10 3.110 -2.477 2.477 1.00 1.00 C ATOM 119 C TYR A 10 4.205 -2.324 1.414 1.00 1.00 C ATOM 120 O TYR A 10 5.314 -1.877 1.713 1.00 1.00 O ATOM 121 CB TYR A 10 3.193 -3.876 3.105 1.00 1.00 C ATOM 122 CG TYR A 10 2.443 -3.909 4.421 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.150 -3.375 4.515 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.038 -4.488 5.548 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.458 -3.419 5.730 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.345 -4.527 6.764 1.00 1.00 C ATOM 127 CZ TYR A 10 1.056 -3.995 6.852 1.00 1.00 C ATOM 128 OH TYR A 10 0.372 -4.040 8.045 1.00 1.00 O ATOM 0 H TYR A 10 1.303 -3.127 1.620 1.00 1.00 H new ATOM 0 HA TYR A 10 3.270 -1.718 3.243 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.773 -4.614 2.421 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.236 -4.148 3.267 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.687 -2.929 3.647 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.032 -4.905 5.480 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.538 -3.008 5.800 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.807 -4.969 7.635 1.00 1.00 H new ATOM 0 HH TYR A 10 0.929 -4.474 8.725 1.00 1.00 H new ATOM 138 N ASP A 11 3.885 -2.691 0.177 1.00 1.00 N ATOM 139 CA ASP A 11 4.843 -2.586 -0.924 1.00 1.00 C ATOM 140 C ASP A 11 4.837 -1.164 -1.507 1.00 1.00 C ATOM 141 O ASP A 11 5.869 -0.661 -1.957 1.00 1.00 O ATOM 142 CB ASP A 11 4.477 -3.610 -2.009 1.00 1.00 C ATOM 143 CG ASP A 11 5.612 -3.781 -3.005 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.972 -2.813 -3.644 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.090 -4.889 -3.141 1.00 1.00 O ATOM 0 H ASP A 11 2.974 -3.063 -0.090 1.00 1.00 H new ATOM 0 HA ASP A 11 5.846 -2.795 -0.551 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.248 -4.570 -1.545 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.577 -3.285 -2.531 1.00 1.00 H new ATOM 150 N HIS A 12 3.670 -0.522 -1.474 1.00 1.00 N ATOM 151 CA HIS A 12 3.523 0.844 -1.991 1.00 1.00 C ATOM 152 C HIS A 12 3.163 1.825 -0.862 1.00 1.00 C ATOM 153 O HIS A 12 2.166 2.548 -0.946 1.00 1.00 O ATOM 154 CB HIS A 12 2.422 0.887 -3.066 1.00 1.00 C ATOM 155 CG HIS A 12 2.675 -0.157 -4.117 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.127 0.164 -5.388 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.544 -1.519 -4.099 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.254 -0.986 -6.075 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.913 -2.045 -5.335 1.00 1.00 N ATOM 0 H HIS A 12 2.812 -0.923 -1.096 1.00 1.00 H new ATOM 0 HA HIS A 12 4.477 1.142 -2.427 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.448 0.720 -2.605 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.392 1.875 -3.526 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.205 -2.099 -3.253 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.590 -1.046 -7.100 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.921 -3.026 -5.615 1.00 1.00 H new ATOM 167 N PRO A 13 3.945 1.878 0.186 1.00 1.00 N ATOM 168 CA PRO A 13 3.676 2.800 1.332 1.00 1.00 C ATOM 169 C PRO A 13 3.599 4.258 0.874 1.00 1.00 C ATOM 170 O PRO A 13 2.870 5.066 1.448 1.00 1.00 O ATOM 171 CB PRO A 13 4.859 2.575 2.288 1.00 1.00 C ATOM 172 CG PRO A 13 5.898 1.844 1.496 1.00 1.00 C ATOM 173 CD PRO A 13 5.162 1.085 0.396 1.00 1.00 C ATOM 0 HA PRO A 13 2.716 2.597 1.806 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.247 3.524 2.658 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.552 1.995 3.158 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.619 2.541 1.069 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.457 1.157 2.132 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.759 1.018 -0.514 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.928 0.065 0.700 1.00 1.00 H new ATOM 181 N GLU A 14 4.353 4.575 -0.168 1.00 1.00 N ATOM 182 CA GLU A 14 4.381 5.931 -0.717 1.00 1.00 C ATOM 183 C GLU A 14 2.981 6.408 -1.113 1.00 1.00 C ATOM 184 O GLU A 14 2.689 7.601 -1.057 1.00 1.00 O ATOM 185 CB GLU A 14 5.296 5.970 -1.947 1.00 1.00 C ATOM 186 CG GLU A 14 6.476 5.008 -1.747 1.00 1.00 C ATOM 187 CD GLU A 14 7.734 5.579 -2.376 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.891 5.441 -3.571 1.00 1.00 O ATOM 189 OE2 GLU A 14 8.527 6.150 -1.652 1.00 1.00 O ATOM 0 H GLU A 14 4.957 3.912 -0.655 1.00 1.00 H new ATOM 0 HA GLU A 14 4.761 6.597 0.057 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.734 5.691 -2.839 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.664 6.984 -2.106 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.639 4.837 -0.683 1.00 1.00 H new ATOM 0 HG3 GLU A 14 6.245 4.041 -2.193 1.00 1.00 H new ATOM 196 N ILE A 15 2.125 5.478 -1.524 1.00 1.00 N ATOM 197 CA ILE A 15 0.763 5.833 -1.940 1.00 1.00 C ATOM 198 C ILE A 15 -0.211 5.750 -0.765 1.00 1.00 C ATOM 199 O ILE A 15 -1.077 6.606 -0.596 1.00 1.00 O ATOM 200 CB ILE A 15 0.298 4.909 -3.083 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.375 3.650 -2.520 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.502 4.490 -3.932 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.691 2.683 -3.662 1.00 1.00 C ATOM 0 H ILE A 15 2.342 4.483 -1.580 1.00 1.00 H new ATOM 0 HA ILE A 15 0.776 6.863 -2.297 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.419 5.456 -3.695 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.280 3.169 -1.794 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.291 3.919 -1.994 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.169 3.837 -4.739 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.975 5.376 -4.355 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.220 3.958 -3.308 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.169 1.789 -3.260 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.362 3.166 -4.372 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.233 2.404 -4.169 1.00 1.00 H new ATOM 215 N CYS A 16 -0.068 4.705 0.037 1.00 1.00 N ATOM 216 CA CYS A 16 -0.946 4.509 1.187 1.00 1.00 C ATOM 217 C CYS A 16 -0.505 5.349 2.384 1.00 1.00 C ATOM 218 O CYS A 16 -1.312 5.657 3.257 1.00 1.00 O ATOM 219 CB CYS A 16 -0.954 3.036 1.574 1.00 1.00 C ATOM 220 SG CYS A 16 -1.767 2.074 0.271 1.00 1.00 S ATOM 0 H CYS A 16 0.642 3.983 -0.084 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.948 4.830 0.904 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.066 2.682 1.720 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.477 2.900 2.521 1.00 1.00 H new