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 -23:sc= 0.84 USER MOD Single : A 9 ASN : amide:sc= -5.54! C(o=-5.5!,f=-6.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.791 K(o=-0.79,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.300 -0.251 -1.934 1.00 1.00 N ATOM 22 CA CYS A 3 -4.222 0.441 -0.646 1.00 1.00 C ATOM 23 C CYS A 3 -5.061 -0.279 0.407 1.00 1.00 C ATOM 24 O CYS A 3 -4.841 -0.125 1.607 1.00 1.00 O ATOM 25 CB CYS A 3 -4.706 1.884 -0.798 1.00 1.00 C ATOM 26 SG CYS A 3 -3.365 3.016 -0.345 1.00 1.00 S ATOM 0 HA CYS A 3 -3.182 0.442 -0.319 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.021 2.068 -1.825 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.574 2.057 -0.162 1.00 1.00 H new ATOM 31 N SER A 4 -6.019 -1.073 -0.059 1.00 1.00 N ATOM 32 CA SER A 4 -6.894 -1.825 0.838 1.00 1.00 C ATOM 33 C SER A 4 -6.280 -3.174 1.206 1.00 1.00 C ATOM 34 O SER A 4 -6.847 -3.920 2.007 1.00 1.00 O ATOM 35 CB SER A 4 -8.241 -2.060 0.162 1.00 1.00 C ATOM 36 OG SER A 4 -9.091 -2.780 1.050 1.00 1.00 O ATOM 0 H SER A 4 -6.211 -1.214 -1.051 1.00 1.00 H new ATOM 0 HA SER A 4 -7.025 -1.241 1.749 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.698 -1.107 -0.106 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.104 -2.619 -0.763 1.00 1.00 H new ATOM 0 HG SER A 4 -8.545 -3.269 1.701 1.00 1.00 H new ATOM 42 N ASP A 5 -5.134 -3.490 0.613 1.00 1.00 N ATOM 43 CA ASP A 5 -4.467 -4.759 0.883 1.00 1.00 C ATOM 44 C ASP A 5 -3.083 -4.537 1.495 1.00 1.00 C ATOM 45 O ASP A 5 -2.314 -3.687 1.030 1.00 1.00 O ATOM 46 CB ASP A 5 -4.325 -5.551 -0.419 1.00 1.00 C ATOM 47 CG ASP A 5 -4.212 -7.031 -0.112 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.113 -7.473 0.143 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.228 -7.701 -0.124 1.00 1.00 O ATOM 0 H ASP A 5 -4.650 -2.889 -0.054 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.073 -5.317 1.596 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.186 -5.369 -1.062 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.443 -5.215 -0.965 1.00 1.00 H new ATOM 54 N PRO A 6 -2.743 -5.288 2.512 1.00 1.00 N ATOM 55 CA PRO A 6 -1.415 -5.171 3.175 1.00 1.00 C ATOM 56 C PRO A 6 -0.280 -5.417 2.184 1.00 1.00 C ATOM 57 O PRO A 6 0.707 -4.682 2.158 1.00 1.00 O ATOM 58 CB PRO A 6 -1.441 -6.243 4.274 1.00 1.00 C ATOM 59 CG PRO A 6 -2.565 -7.164 3.917 1.00 1.00 C ATOM 60 CD PRO A 6 -3.574 -6.334 3.133 1.00 1.00 C ATOM 0 HA PRO A 6 -1.239 -4.174 3.578 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -0.494 -6.781 4.319 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.599 -5.794 5.255 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.205 -8.002 3.320 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.022 -7.584 4.813 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.092 -6.933 2.384 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.337 -5.908 3.784 1.00 1.00 H new ATOM 68 N ARG A 7 -0.445 -6.445 1.353 1.00 1.00 N ATOM 69 CA ARG A 7 0.560 -6.771 0.345 1.00 1.00 C ATOM 70 C ARG A 7 0.944 -5.522 -0.443 1.00 1.00 C ATOM 71 O ARG A 7 2.130 -5.237 -0.629 1.00 1.00 O ATOM 72 CB ARG A 7 0.021 -7.848 -0.605 1.00 1.00 C ATOM 73 CG ARG A 7 0.002 -9.199 0.116 1.00 1.00 C ATOM 74 CD ARG A 7 -0.977 -10.142 -0.584 1.00 1.00 C ATOM 75 NE ARG A 7 -2.354 -9.735 -0.293 1.00 1.00 N ATOM 76 CZ ARG A 7 -3.323 -10.609 -0.106 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.090 -11.872 -0.180 1.00 1.00 N ATOM 78 NH2 ARG A 7 -4.511 -10.193 0.151 1.00 1.00 N ATOM 0 H ARG A 7 -1.258 -7.061 1.358 1.00 1.00 H new ATOM 0 HA ARG A 7 1.448 -7.154 0.847 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.984 -7.586 -0.937 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.645 -7.908 -1.496 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.001 -9.634 0.120 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -0.291 -9.063 1.157 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.804 -10.127 -1.660 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.812 -11.166 -0.249 1.00 1.00 H new ATOM 0 HE ARG A 7 -2.571 -8.740 -0.233 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -2.148 -12.206 -0.385 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.847 -12.540 -0.034 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -4.699 -9.192 0.209 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -5.266 -10.863 0.297 1.00 1.00 H new ATOM 103 N ASN A 9 -0.277 -2.147 0.316 1.00 1.00 N ATOM 104 CA ASN A 9 -0.029 -1.108 1.323 1.00 1.00 C ATOM 105 C ASN A 9 1.433 -1.137 1.784 1.00 1.00 C ATOM 106 O ASN A 9 2.042 -0.092 2.008 1.00 1.00 O ATOM 107 CB ASN A 9 -0.956 -1.335 2.526 1.00 1.00 C ATOM 108 CG ASN A 9 -1.430 -0.007 3.091 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.636 0.763 3.623 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.682 0.312 3.009 1.00 1.00 N ATOM 0 HA ASN A 9 -0.231 -0.133 0.879 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.814 -1.935 2.223 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.430 -1.898 3.297 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.007 1.202 3.386 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.343 -0.327 2.567 1.00 1.00 H new ATOM 117 N TYR A 10 1.987 -2.340 1.917 1.00 1.00 N ATOM 118 CA TYR A 10 3.379 -2.489 2.341 1.00 1.00 C ATOM 119 C TYR A 10 4.328 -2.195 1.177 1.00 1.00 C ATOM 120 O TYR A 10 5.213 -1.343 1.281 1.00 1.00 O ATOM 121 CB TYR A 10 3.622 -3.914 2.852 1.00 1.00 C ATOM 122 CG TYR A 10 3.332 -3.989 4.332 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.015 -3.893 4.795 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.381 -4.161 5.242 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.748 -3.972 6.169 1.00 1.00 C ATOM 126 CE2 TYR A 10 4.113 -4.237 6.614 1.00 1.00 C ATOM 127 CZ TYR A 10 2.797 -4.143 7.076 1.00 1.00 C ATOM 128 OH TYR A 10 2.534 -4.219 8.424 1.00 1.00 O ATOM 0 H TYR A 10 1.500 -3.218 1.740 1.00 1.00 H new ATOM 0 HA TYR A 10 3.573 -1.778 3.144 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.986 -4.616 2.313 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.654 -4.207 2.660 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.204 -3.758 4.094 1.00 1.00 H new ATOM 0 HD2 TYR A 10 5.398 -4.235 4.886 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.731 -3.901 6.526 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.923 -4.368 7.316 1.00 1.00 H new ATOM 0 HH TYR A 10 3.374 -4.339 8.915 1.00 1.00 H new ATOM 138 N ASP A 11 4.143 -2.913 0.075 1.00 1.00 N ATOM 139 CA ASP A 11 4.987 -2.730 -1.106 1.00 1.00 C ATOM 140 C ASP A 11 4.937 -1.281 -1.596 1.00 1.00 C ATOM 141 O ASP A 11 5.947 -0.724 -2.034 1.00 1.00 O ATOM 142 CB ASP A 11 4.517 -3.675 -2.219 1.00 1.00 C ATOM 143 CG ASP A 11 5.115 -5.056 -2.024 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.058 -5.550 -0.921 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.608 -5.612 -2.986 1.00 1.00 O ATOM 0 H ASP A 11 3.420 -3.625 -0.028 1.00 1.00 H new ATOM 0 HA ASP A 11 6.018 -2.961 -0.838 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.429 -3.739 -2.216 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.811 -3.278 -3.191 1.00 1.00 H new ATOM 150 N HIS A 12 3.758 -0.679 -1.520 1.00 1.00 N ATOM 151 CA HIS A 12 3.582 0.703 -1.962 1.00 1.00 C ATOM 152 C HIS A 12 3.142 1.597 -0.795 1.00 1.00 C ATOM 153 O HIS A 12 1.958 1.897 -0.635 1.00 1.00 O ATOM 154 CB HIS A 12 2.541 0.751 -3.089 1.00 1.00 C ATOM 155 CG HIS A 12 2.786 -0.381 -4.049 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.399 -0.191 -5.276 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.511 -1.721 -3.969 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.475 -1.390 -5.881 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.947 -2.360 -5.128 1.00 1.00 N ATOM 0 H HIS A 12 2.912 -1.120 -1.159 1.00 1.00 H new ATOM 0 HA HIS A 12 4.536 1.078 -2.333 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.536 0.678 -2.673 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.601 1.705 -3.613 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.029 -2.208 -3.134 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.910 -1.550 -6.857 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.878 -3.353 -5.353 1.00 1.00 H new ATOM 167 N PRO A 13 4.073 2.024 0.019 1.00 1.00 N ATOM 168 CA PRO A 13 3.773 2.899 1.191 1.00 1.00 C ATOM 169 C PRO A 13 3.447 4.336 0.779 1.00 1.00 C ATOM 170 O PRO A 13 2.473 4.921 1.246 1.00 1.00 O ATOM 171 CB PRO A 13 5.057 2.836 2.021 1.00 1.00 C ATOM 172 CG PRO A 13 6.147 2.532 1.046 1.00 1.00 C ATOM 173 CD PRO A 13 5.512 1.720 -0.086 1.00 1.00 C ATOM 0 HA PRO A 13 2.890 2.566 1.737 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.240 3.781 2.533 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.991 2.065 2.789 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.590 3.451 0.662 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.948 1.968 1.524 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.911 2.010 -1.058 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.704 0.654 0.032 1.00 1.00 H new ATOM 181 N GLU A 14 4.268 4.894 -0.101 1.00 1.00 N ATOM 182 CA GLU A 14 4.071 6.268 -0.574 1.00 1.00 C ATOM 183 C GLU A 14 2.615 6.520 -0.998 1.00 1.00 C ATOM 184 O GLU A 14 2.081 7.615 -0.800 1.00 1.00 O ATOM 185 CB GLU A 14 5.010 6.538 -1.755 1.00 1.00 C ATOM 186 CG GLU A 14 4.697 7.915 -2.363 1.00 1.00 C ATOM 187 CD GLU A 14 5.969 8.741 -2.517 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.746 8.788 -1.581 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.148 9.322 -3.569 1.00 1.00 O ATOM 0 H GLU A 14 5.077 4.421 -0.504 1.00 1.00 H new ATOM 0 HA GLU A 14 4.298 6.946 0.248 1.00 1.00 H new ATOM 0 HB2 GLU A 14 6.047 6.504 -1.422 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.892 5.761 -2.510 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.220 7.788 -3.335 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.988 8.446 -1.727 1.00 1.00 H new ATOM 196 N ILE A 15 1.982 5.511 -1.589 1.00 1.00 N ATOM 197 CA ILE A 15 0.597 5.651 -2.044 1.00 1.00 C ATOM 198 C ILE A 15 -0.391 5.561 -0.877 1.00 1.00 C ATOM 199 O ILE A 15 -1.368 6.309 -0.825 1.00 1.00 O ATOM 200 CB ILE A 15 0.275 4.574 -3.095 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.256 3.304 -2.419 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.539 4.225 -3.889 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.416 2.192 -3.462 1.00 1.00 C ATOM 0 H ILE A 15 2.398 4.596 -1.764 1.00 1.00 H new ATOM 0 HA ILE A 15 0.491 6.638 -2.494 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.487 4.969 -3.767 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.430 2.984 -1.634 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.214 3.508 -1.941 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.304 3.462 -4.631 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.911 5.118 -4.392 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.303 3.847 -3.209 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.793 1.291 -2.978 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.119 2.513 -4.231 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.550 1.980 -3.919 1.00 1.00 H new ATOM 215 N CYS A 16 -0.147 4.637 0.045 1.00 1.00 N ATOM 216 CA CYS A 16 -1.042 4.463 1.192 1.00 1.00 C ATOM 217 C CYS A 16 -0.632 5.340 2.375 1.00 1.00 C ATOM 218 O CYS A 16 -1.465 5.700 3.199 1.00 1.00 O ATOM 219 CB CYS A 16 -1.062 2.999 1.624 1.00 1.00 C ATOM 220 SG CYS A 16 -2.748 2.362 1.463 1.00 1.00 S ATOM 0 H CYS A 16 0.651 4.002 0.026 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.039 4.770 0.876 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.378 2.415 1.008 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.721 2.906 2.655 1.00 1.00 H new