USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 7 ASN : amide:sc= 0.596 K(o=0.6,f=-0.0011) USER MOD Single : A 11 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.15) USER MOD Single : A 12 MET CE :methyl -116:sc= -0.159 (180deg=-1.23) USER MOD Single : A 13 SER OG : rot 180:sc= 0.098 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.216 -4.217 1.106 1.00 0.00 N ATOM 11 CA CYS A 2 -8.916 -3.567 0.762 1.00 0.00 C ATOM 12 C CYS A 2 -8.251 -4.314 -0.398 1.00 0.00 C ATOM 13 O CYS A 2 -8.477 -5.491 -0.594 1.00 0.00 O ATOM 14 CB CYS A 2 -8.072 -3.659 2.035 1.00 0.00 C ATOM 15 SG CYS A 2 -8.998 -2.958 3.427 1.00 0.00 S ATOM 0 HA CYS A 2 -9.037 -2.532 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.817 -4.699 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.133 -3.121 1.901 1.00 0.00 H new ATOM 20 N ARG A 3 -7.443 -3.640 -1.162 1.00 0.00 N ATOM 21 CA ARG A 3 -6.761 -4.301 -2.313 1.00 0.00 C ATOM 22 C ARG A 3 -5.248 -4.239 -2.103 1.00 0.00 C ATOM 23 O ARG A 3 -4.761 -3.396 -1.380 1.00 0.00 O ATOM 24 CB ARG A 3 -7.176 -3.492 -3.548 1.00 0.00 C ATOM 25 CG ARG A 3 -8.679 -3.649 -3.793 1.00 0.00 C ATOM 26 CD ARG A 3 -9.088 -2.877 -5.057 1.00 0.00 C ATOM 27 NE ARG A 3 -10.503 -3.276 -5.317 1.00 0.00 N ATOM 28 CZ ARG A 3 -11.233 -2.634 -6.198 1.00 0.00 C ATOM 29 NH1 ARG A 3 -10.728 -1.632 -6.865 1.00 0.00 N ATOM 30 NH2 ARG A 3 -12.468 -3.005 -6.408 1.00 0.00 N ATOM 0 H ARG A 3 -7.222 -2.652 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.033 -5.351 -2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.930 -2.440 -3.404 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.619 -3.833 -4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.930 -4.704 -3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.237 -3.278 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.003 -1.801 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.445 -3.132 -5.900 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.908 -4.058 -4.803 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.763 -1.346 -6.702 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.299 -1.135 -7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.860 -3.790 -5.888 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.040 -2.509 -7.092 1.00 0.00 H new ATOM 44 N PHE A 4 -4.504 -5.121 -2.712 1.00 0.00 N ATOM 45 CA PHE A 4 -3.019 -5.102 -2.526 1.00 0.00 C ATOM 46 C PHE A 4 -2.383 -4.117 -3.508 1.00 0.00 C ATOM 47 O PHE A 4 -2.727 -4.088 -4.675 1.00 0.00 O ATOM 48 CB PHE A 4 -2.563 -6.541 -2.816 1.00 0.00 C ATOM 49 CG PHE A 4 -1.396 -6.899 -1.920 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.605 -7.168 -0.560 1.00 0.00 C ATOM 51 CD2 PHE A 4 -0.101 -6.951 -2.450 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.521 -7.491 0.266 1.00 0.00 C ATOM 53 CE2 PHE A 4 0.980 -7.276 -1.624 1.00 0.00 C ATOM 54 CZ PHE A 4 0.772 -7.544 -0.268 1.00 0.00 C ATOM 0 H PHE A 4 -4.855 -5.853 -3.329 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.726 -4.783 -1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.387 -7.234 -2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -2.273 -6.637 -3.862 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.603 -7.126 -0.149 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.063 -6.740 -3.496 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.682 -7.699 1.313 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.978 -7.320 -2.035 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.609 -7.792 0.368 1.00 0.00 H new ATOM 64 N CYS A 5 -1.467 -3.304 -3.047 1.00 0.00 N ATOM 65 CA CYS A 5 -0.817 -2.311 -3.959 1.00 0.00 C ATOM 66 C CYS A 5 0.648 -2.073 -3.559 1.00 0.00 C ATOM 67 O CYS A 5 1.033 -2.268 -2.419 1.00 0.00 O ATOM 68 CB CYS A 5 -1.633 -1.021 -3.799 1.00 0.00 C ATOM 69 SG CYS A 5 -1.668 -0.524 -2.053 1.00 0.00 S ATOM 0 H CYS A 5 -1.141 -3.284 -2.081 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.803 -2.663 -4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.196 -0.226 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.649 -1.176 -4.163 1.00 0.00 H new ATOM 74 N CYS A 6 1.462 -1.638 -4.488 1.00 0.00 N ATOM 75 CA CYS A 6 2.901 -1.362 -4.175 1.00 0.00 C ATOM 76 C CYS A 6 3.092 0.132 -3.895 1.00 0.00 C ATOM 77 O CYS A 6 4.120 0.703 -4.203 1.00 0.00 O ATOM 78 CB CYS A 6 3.681 -1.772 -5.432 1.00 0.00 C ATOM 79 SG CYS A 6 4.179 -3.519 -5.318 1.00 0.00 S ATOM 0 H CYS A 6 1.192 -1.461 -5.455 1.00 0.00 H new ATOM 0 HA CYS A 6 3.242 -1.908 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.065 -1.619 -6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.563 -1.141 -5.544 1.00 0.00 H new ATOM 84 N ASN A 7 2.105 0.772 -3.315 1.00 0.00 N ATOM 85 CA ASN A 7 2.213 2.232 -3.013 1.00 0.00 C ATOM 86 C ASN A 7 0.985 2.687 -2.219 1.00 0.00 C ATOM 87 O ASN A 7 -0.065 2.935 -2.777 1.00 0.00 O ATOM 88 CB ASN A 7 2.258 2.936 -4.378 1.00 0.00 C ATOM 89 CG ASN A 7 3.434 3.917 -4.420 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.251 5.085 -4.701 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.638 3.492 -4.163 1.00 0.00 N ATOM 0 H ASN A 7 1.223 0.341 -3.036 1.00 0.00 H new ATOM 0 HA ASN A 7 3.095 2.463 -2.416 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.360 2.199 -5.174 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.323 3.468 -4.554 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.426 4.139 -4.198 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.793 2.512 -3.927 1.00 0.00 H new ATOM 98 N CYS A 8 1.101 2.783 -0.923 1.00 0.00 N ATOM 99 CA CYS A 8 -0.072 3.216 -0.096 1.00 0.00 C ATOM 100 C CYS A 8 0.303 4.345 0.843 1.00 0.00 C ATOM 101 O CYS A 8 -0.473 5.249 1.088 1.00 0.00 O ATOM 102 CB CYS A 8 -0.467 1.996 0.757 1.00 0.00 C ATOM 103 SG CYS A 8 0.490 1.961 2.324 1.00 0.00 S ATOM 0 H CYS A 8 1.952 2.582 -0.398 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.877 3.566 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.534 2.031 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.287 1.080 0.195 1.00 0.00 H new ATOM 108 N CYS A 9 1.454 4.242 1.439 1.00 0.00 N ATOM 109 CA CYS A 9 1.855 5.234 2.452 1.00 0.00 C ATOM 110 C CYS A 9 3.382 5.371 2.465 1.00 0.00 C ATOM 111 O CYS A 9 4.083 4.441 2.106 1.00 0.00 O ATOM 112 CB CYS A 9 1.341 4.601 3.760 1.00 0.00 C ATOM 113 SG CYS A 9 -0.140 3.559 3.434 1.00 0.00 S ATOM 0 H CYS A 9 2.136 3.504 1.262 1.00 0.00 H new ATOM 0 HA CYS A 9 1.462 6.236 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.127 3.995 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.091 5.384 4.476 1.00 0.00 H new ATOM 118 N PRO A 10 3.860 6.520 2.881 1.00 0.00 N ATOM 119 CA PRO A 10 5.332 6.758 2.936 1.00 0.00 C ATOM 120 C PRO A 10 5.967 5.966 4.093 1.00 0.00 C ATOM 121 O PRO A 10 6.652 6.518 4.934 1.00 0.00 O ATOM 122 CB PRO A 10 5.439 8.264 3.173 1.00 0.00 C ATOM 123 CG PRO A 10 4.150 8.650 3.827 1.00 0.00 C ATOM 124 CD PRO A 10 3.095 7.692 3.331 1.00 0.00 C ATOM 0 HA PRO A 10 5.854 6.436 2.035 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.291 8.503 3.810 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.581 8.801 2.235 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.238 8.597 4.912 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.885 9.677 3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.391 7.430 4.121 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.514 8.125 2.517 1.00 0.00 H new ATOM 132 N ASN A 11 5.740 4.676 4.138 1.00 0.00 N ATOM 133 CA ASN A 11 6.318 3.839 5.235 1.00 0.00 C ATOM 134 C ASN A 11 6.476 2.378 4.776 1.00 0.00 C ATOM 135 O ASN A 11 6.538 1.479 5.592 1.00 0.00 O ATOM 136 CB ASN A 11 5.290 3.912 6.371 1.00 0.00 C ATOM 137 CG ASN A 11 5.650 5.046 7.333 1.00 0.00 C ATOM 138 OD1 ASN A 11 4.995 6.071 7.352 1.00 0.00 O ATOM 139 ND2 ASN A 11 6.658 4.903 8.145 1.00 0.00 N ATOM 0 H ASN A 11 5.177 4.165 3.459 1.00 0.00 H new ATOM 0 HA ASN A 11 7.304 4.192 5.536 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.294 4.075 5.960 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.262 2.964 6.908 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.898 5.650 8.797 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.207 4.044 8.129 1.00 0.00 H new ATOM 146 N MET A 12 6.532 2.127 3.488 1.00 0.00 N ATOM 147 CA MET A 12 6.671 0.716 3.003 1.00 0.00 C ATOM 148 C MET A 12 7.185 0.690 1.560 1.00 0.00 C ATOM 149 O MET A 12 6.448 0.945 0.626 1.00 0.00 O ATOM 150 CB MET A 12 5.255 0.128 3.064 1.00 0.00 C ATOM 151 CG MET A 12 5.172 -0.901 4.193 1.00 0.00 C ATOM 152 SD MET A 12 3.431 -1.262 4.551 1.00 0.00 S ATOM 153 CE MET A 12 3.082 -2.219 3.053 1.00 0.00 C ATOM 0 H MET A 12 6.488 2.835 2.755 1.00 0.00 H new ATOM 0 HA MET A 12 7.381 0.151 3.607 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.528 0.923 3.229 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.004 -0.341 2.112 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.693 -1.815 3.906 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.667 -0.519 5.086 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.337 -1.697 2.453 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.998 -2.335 2.474 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.701 -3.202 3.330 1.00 0.00 H new ATOM 163 N SER A 13 8.438 0.367 1.371 1.00 0.00 N ATOM 164 CA SER A 13 9.000 0.306 -0.012 1.00 0.00 C ATOM 165 C SER A 13 8.779 -1.099 -0.597 1.00 0.00 C ATOM 166 O SER A 13 9.716 -1.845 -0.828 1.00 0.00 O ATOM 167 CB SER A 13 10.501 0.621 0.129 1.00 0.00 C ATOM 168 OG SER A 13 10.834 0.838 1.505 1.00 0.00 O ATOM 0 H SER A 13 9.098 0.142 2.116 1.00 0.00 H new ATOM 0 HA SER A 13 8.518 1.014 -0.687 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.092 -0.203 -0.270 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.751 1.505 -0.457 1.00 0.00 H new ATOM 0 HG SER A 13 11.791 1.036 1.583 1.00 0.00 H new ATOM 174 N GLY A 14 7.545 -1.466 -0.823 1.00 0.00 N ATOM 175 CA GLY A 14 7.255 -2.818 -1.386 1.00 0.00 C ATOM 176 C GLY A 14 5.782 -2.903 -1.786 1.00 0.00 C ATOM 177 O GLY A 14 5.277 -2.063 -2.507 1.00 0.00 O ATOM 0 H GLY A 14 6.725 -0.888 -0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.889 -3.005 -2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.487 -3.587 -0.649 1.00 0.00 H new ATOM 181 N CYS A 15 5.085 -3.909 -1.322 1.00 0.00 N ATOM 182 CA CYS A 15 3.641 -4.056 -1.672 1.00 0.00 C ATOM 183 C CYS A 15 2.852 -4.543 -0.456 1.00 0.00 C ATOM 184 O CYS A 15 3.292 -5.411 0.272 1.00 0.00 O ATOM 185 CB CYS A 15 3.601 -5.099 -2.794 1.00 0.00 C ATOM 186 SG CYS A 15 2.727 -4.412 -4.229 1.00 0.00 S ATOM 0 H CYS A 15 5.457 -4.638 -0.713 1.00 0.00 H new ATOM 0 HA CYS A 15 3.195 -3.111 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.614 -5.385 -3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.099 -6.002 -2.447 1.00 0.00 H new ATOM 191 N GLY A 16 1.695 -3.984 -0.228 1.00 0.00 N ATOM 192 CA GLY A 16 0.870 -4.412 0.943 1.00 0.00 C ATOM 193 C GLY A 16 -0.614 -4.193 0.643 1.00 0.00 C ATOM 194 O GLY A 16 -0.978 -3.639 -0.381 1.00 0.00 O ATOM 0 H GLY A 16 1.283 -3.248 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.054 -5.463 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.158 -3.845 1.828 1.00 0.00 H new ATOM 198 N VAL A 17 -1.473 -4.627 1.527 1.00 0.00 N ATOM 199 CA VAL A 17 -2.938 -4.439 1.302 1.00 0.00 C ATOM 200 C VAL A 17 -3.349 -3.007 1.688 1.00 0.00 C ATOM 201 O VAL A 17 -3.014 -2.513 2.751 1.00 0.00 O ATOM 202 CB VAL A 17 -3.629 -5.491 2.189 1.00 0.00 C ATOM 203 CG1 VAL A 17 -3.424 -5.161 3.673 1.00 0.00 C ATOM 204 CG2 VAL A 17 -5.131 -5.513 1.882 1.00 0.00 C ATOM 0 H VAL A 17 -1.225 -5.103 2.394 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.221 -4.569 0.257 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.191 -6.466 1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.919 -5.915 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.358 -5.152 3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.849 -4.181 3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.620 -6.258 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.558 -4.531 2.084 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.284 -5.766 0.833 1.00 0.00 H new ATOM 214 N CYS A 18 -4.067 -2.340 0.825 1.00 0.00 N ATOM 215 CA CYS A 18 -4.505 -0.943 1.120 1.00 0.00 C ATOM 216 C CYS A 18 -6.020 -0.806 0.897 1.00 0.00 C ATOM 217 O CYS A 18 -6.571 -1.342 -0.048 1.00 0.00 O ATOM 218 CB CYS A 18 -3.722 -0.042 0.141 1.00 0.00 C ATOM 219 SG CYS A 18 -3.588 -0.831 -1.488 1.00 0.00 S ATOM 0 H CYS A 18 -4.371 -2.704 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.309 -0.665 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.224 0.921 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.726 0.156 0.538 1.00 0.00 H new ATOM 224 N CYS A 19 -6.692 -0.092 1.757 1.00 0.00 N ATOM 225 CA CYS A 19 -8.169 0.097 1.597 1.00 0.00 C ATOM 226 C CYS A 19 -8.426 1.467 0.961 1.00 0.00 C ATOM 227 O CYS A 19 -9.157 1.584 -0.001 1.00 0.00 O ATOM 228 CB CYS A 19 -8.760 0.029 3.012 1.00 0.00 C ATOM 229 SG CYS A 19 -7.959 -1.304 3.939 1.00 0.00 S ATOM 0 H CYS A 19 -6.284 0.372 2.568 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.622 -0.659 0.956 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.615 0.980 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.835 -0.145 2.960 1.00 0.00 H new