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= 0.0749 X(o=0.075,f=-0.0017) USER MOD Single : A 11 ASN : amide:sc= -0.0128 X(o=-0.013,f=-0.013) USER MOD Single : A 12 MET CE :methyl 141:sc= -0.0618 (180deg=-1.7) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -10.512 -4.708 0.435 1.00 0.00 N ATOM 11 CA CYS A 2 -9.114 -4.184 0.483 1.00 0.00 C ATOM 12 C CYS A 2 -8.305 -4.748 -0.688 1.00 0.00 C ATOM 13 O CYS A 2 -8.386 -5.919 -0.999 1.00 0.00 O ATOM 14 CB CYS A 2 -8.545 -4.681 1.811 1.00 0.00 C ATOM 15 SG CYS A 2 -7.844 -3.281 2.720 1.00 0.00 S ATOM 0 HA CYS A 2 -9.078 -3.097 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.329 -5.157 2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.778 -5.435 1.632 1.00 0.00 H new ATOM 20 N ARG A 3 -7.524 -3.923 -1.328 1.00 0.00 N ATOM 21 CA ARG A 3 -6.688 -4.395 -2.480 1.00 0.00 C ATOM 22 C ARG A 3 -5.211 -4.198 -2.140 1.00 0.00 C ATOM 23 O ARG A 3 -4.871 -3.367 -1.318 1.00 0.00 O ATOM 24 CB ARG A 3 -7.086 -3.511 -3.675 1.00 0.00 C ATOM 25 CG ARG A 3 -8.524 -3.815 -4.092 1.00 0.00 C ATOM 26 CD ARG A 3 -8.638 -3.775 -5.625 1.00 0.00 C ATOM 27 NE ARG A 3 -8.679 -5.207 -6.053 1.00 0.00 N ATOM 28 CZ ARG A 3 -8.601 -5.528 -7.326 1.00 0.00 C ATOM 29 NH1 ARG A 3 -8.475 -4.607 -8.247 1.00 0.00 N ATOM 30 NH2 ARG A 3 -8.639 -6.779 -7.677 1.00 0.00 N ATOM 0 H ARG A 3 -7.425 -2.933 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.844 -5.451 -2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.991 -2.459 -3.407 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.410 -3.690 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -8.821 -4.796 -3.721 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.203 -3.087 -3.648 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.537 -3.244 -5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.789 -3.255 -6.069 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.768 -5.942 -5.351 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.436 -3.623 -7.982 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.416 -4.873 -9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.729 -7.505 -6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.579 -7.034 -8.663 1.00 0.00 H new ATOM 44 N PHE A 4 -4.330 -4.946 -2.750 1.00 0.00 N ATOM 45 CA PHE A 4 -2.874 -4.786 -2.432 1.00 0.00 C ATOM 46 C PHE A 4 -2.272 -3.633 -3.250 1.00 0.00 C ATOM 47 O PHE A 4 -2.513 -3.516 -4.437 1.00 0.00 O ATOM 48 CB PHE A 4 -2.225 -6.125 -2.812 1.00 0.00 C ATOM 49 CG PHE A 4 -1.171 -6.491 -1.793 1.00 0.00 C ATOM 50 CD1 PHE A 4 -1.492 -6.529 -0.430 1.00 0.00 C ATOM 51 CD2 PHE A 4 0.129 -6.789 -2.214 1.00 0.00 C ATOM 52 CE1 PHE A 4 -0.510 -6.862 0.511 1.00 0.00 C ATOM 53 CE2 PHE A 4 1.107 -7.124 -1.275 1.00 0.00 C ATOM 54 CZ PHE A 4 0.791 -7.157 0.087 1.00 0.00 C ATOM 0 H PHE A 4 -4.549 -5.656 -3.449 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.708 -4.544 -1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.984 -6.906 -2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.777 -6.054 -3.803 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -2.497 -6.302 -0.105 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.376 -6.760 -3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.756 -6.891 1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.110 -7.358 -1.601 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.551 -7.410 0.812 1.00 0.00 H new ATOM 64 N CYS A 5 -1.505 -2.774 -2.621 1.00 0.00 N ATOM 65 CA CYS A 5 -0.896 -1.615 -3.356 1.00 0.00 C ATOM 66 C CYS A 5 0.585 -1.453 -2.974 1.00 0.00 C ATOM 67 O CYS A 5 0.990 -1.787 -1.875 1.00 0.00 O ATOM 68 CB CYS A 5 -1.701 -0.394 -2.895 1.00 0.00 C ATOM 69 SG CYS A 5 -1.514 -0.189 -1.100 1.00 0.00 S ATOM 0 H CYS A 5 -1.273 -2.824 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.930 -1.750 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.354 0.500 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.753 -0.521 -3.150 1.00 0.00 H new ATOM 74 N CYS A 6 1.397 -0.930 -3.862 1.00 0.00 N ATOM 75 CA CYS A 6 2.852 -0.741 -3.542 1.00 0.00 C ATOM 76 C CYS A 6 3.148 0.734 -3.251 1.00 0.00 C ATOM 77 O CYS A 6 4.227 1.221 -3.525 1.00 0.00 O ATOM 78 CB CYS A 6 3.622 -1.186 -4.794 1.00 0.00 C ATOM 79 SG CYS A 6 3.961 -2.969 -4.720 1.00 0.00 S ATOM 0 H CYS A 6 1.117 -0.625 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 6 3.140 -1.315 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.042 -0.955 -5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.558 -0.633 -4.870 1.00 0.00 H new ATOM 84 N ASN A 7 2.201 1.452 -2.698 1.00 0.00 N ATOM 85 CA ASN A 7 2.438 2.901 -2.390 1.00 0.00 C ATOM 86 C ASN A 7 1.399 3.417 -1.387 1.00 0.00 C ATOM 87 O ASN A 7 0.660 4.345 -1.663 1.00 0.00 O ATOM 88 CB ASN A 7 2.306 3.627 -3.736 1.00 0.00 C ATOM 89 CG ASN A 7 3.436 4.651 -3.881 1.00 0.00 C ATOM 90 OD1 ASN A 7 3.189 5.817 -4.110 1.00 0.00 O ATOM 91 ND2 ASN A 7 4.677 4.263 -3.766 1.00 0.00 N ATOM 0 H ASN A 7 1.277 1.101 -2.447 1.00 0.00 H new ATOM 0 HA ASN A 7 3.415 3.067 -1.936 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.346 2.908 -4.554 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.339 4.126 -3.798 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.434 4.939 -3.869 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.890 3.284 -3.574 1.00 0.00 H new ATOM 98 N CYS A 8 1.339 2.827 -0.223 1.00 0.00 N ATOM 99 CA CYS A 8 0.351 3.290 0.803 1.00 0.00 C ATOM 100 C CYS A 8 0.968 4.357 1.689 1.00 0.00 C ATOM 101 O CYS A 8 0.306 5.266 2.147 1.00 0.00 O ATOM 102 CB CYS A 8 0.047 2.069 1.690 1.00 0.00 C ATOM 103 SG CYS A 8 1.346 1.879 2.975 1.00 0.00 S ATOM 0 H CYS A 8 1.929 2.046 0.064 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.536 3.698 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.928 2.188 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.003 1.169 1.077 1.00 0.00 H new ATOM 108 N CYS A 9 2.219 4.184 2.007 1.00 0.00 N ATOM 109 CA CYS A 9 2.880 5.097 2.951 1.00 0.00 C ATOM 110 C CYS A 9 4.371 5.213 2.604 1.00 0.00 C ATOM 111 O CYS A 9 4.985 4.238 2.204 1.00 0.00 O ATOM 112 CB CYS A 9 2.670 4.382 4.299 1.00 0.00 C ATOM 113 SG CYS A 9 1.099 3.424 4.287 1.00 0.00 S ATOM 0 H CYS A 9 2.811 3.437 1.644 1.00 0.00 H new ATOM 0 HA CYS A 9 2.491 6.115 2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.508 3.714 4.497 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.649 5.115 5.106 1.00 0.00 H new ATOM 118 N PRO A 10 4.909 6.399 2.759 1.00 0.00 N ATOM 119 CA PRO A 10 6.349 6.633 2.445 1.00 0.00 C ATOM 120 C PRO A 10 7.267 5.973 3.490 1.00 0.00 C ATOM 121 O PRO A 10 8.079 6.625 4.118 1.00 0.00 O ATOM 122 CB PRO A 10 6.477 8.154 2.482 1.00 0.00 C ATOM 123 CG PRO A 10 5.365 8.619 3.370 1.00 0.00 C ATOM 124 CD PRO A 10 4.246 7.622 3.238 1.00 0.00 C ATOM 0 HA PRO A 10 6.647 6.203 1.489 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.448 8.458 2.874 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.388 8.581 1.483 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.701 8.686 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.030 9.614 3.079 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.745 7.456 4.192 1.00 0.00 H new ATOM 0 HD3 PRO A 10 3.487 7.965 2.535 1.00 0.00 H new ATOM 132 N ASN A 11 7.146 4.684 3.675 1.00 0.00 N ATOM 133 CA ASN A 11 8.010 3.974 4.671 1.00 0.00 C ATOM 134 C ASN A 11 8.048 2.464 4.376 1.00 0.00 C ATOM 135 O ASN A 11 8.153 1.652 5.278 1.00 0.00 O ATOM 136 CB ASN A 11 7.353 4.237 6.031 1.00 0.00 C ATOM 137 CG ASN A 11 8.391 4.070 7.144 1.00 0.00 C ATOM 138 OD1 ASN A 11 8.387 3.080 7.847 1.00 0.00 O ATOM 139 ND2 ASN A 11 9.285 4.999 7.338 1.00 0.00 N ATOM 0 H ASN A 11 6.484 4.088 3.178 1.00 0.00 H new ATOM 0 HA ASN A 11 9.041 4.327 4.639 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.937 5.244 6.056 1.00 0.00 H new ATOM 0 HB3 ASN A 11 6.525 3.546 6.186 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.978 4.893 8.079 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.291 5.832 6.749 1.00 0.00 H new ATOM 146 N MET A 12 7.956 2.079 3.126 1.00 0.00 N ATOM 147 CA MET A 12 7.978 0.628 2.777 1.00 0.00 C ATOM 148 C MET A 12 8.615 0.425 1.403 1.00 0.00 C ATOM 149 O MET A 12 8.578 1.300 0.555 1.00 0.00 O ATOM 150 CB MET A 12 6.506 0.207 2.753 1.00 0.00 C ATOM 151 CG MET A 12 6.397 -1.302 2.994 1.00 0.00 C ATOM 152 SD MET A 12 5.379 -2.042 1.697 1.00 0.00 S ATOM 153 CE MET A 12 3.806 -2.009 2.591 1.00 0.00 C ATOM 0 H MET A 12 7.866 2.712 2.331 1.00 0.00 H new ATOM 0 HA MET A 12 8.560 0.040 3.486 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.950 0.748 3.519 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.060 0.465 1.793 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.389 -1.754 2.996 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.957 -1.495 3.972 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.002 -1.746 1.903 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.610 -2.992 3.019 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.857 -1.269 3.390 1.00 0.00 H new ATOM 163 N SER A 13 9.199 -0.723 1.179 1.00 0.00 N ATOM 164 CA SER A 13 9.844 -0.998 -0.144 1.00 0.00 C ATOM 165 C SER A 13 9.196 -2.234 -0.788 1.00 0.00 C ATOM 166 O SER A 13 9.877 -3.127 -1.268 1.00 0.00 O ATOM 167 CB SER A 13 11.332 -1.256 0.160 1.00 0.00 C ATOM 168 OG SER A 13 11.525 -1.462 1.562 1.00 0.00 O ATOM 0 H SER A 13 9.258 -1.485 1.855 1.00 0.00 H new ATOM 0 HA SER A 13 9.724 -0.168 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.677 -2.129 -0.393 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.931 -0.409 -0.176 1.00 0.00 H new ATOM 0 HG SER A 13 12.474 -1.626 1.741 1.00 0.00 H new ATOM 174 N GLY A 14 7.887 -2.296 -0.803 1.00 0.00 N ATOM 175 CA GLY A 14 7.201 -3.471 -1.417 1.00 0.00 C ATOM 176 C GLY A 14 5.719 -3.151 -1.625 1.00 0.00 C ATOM 177 O GLY A 14 5.367 -2.112 -2.152 1.00 0.00 O ATOM 0 H GLY A 14 7.267 -1.584 -0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.667 -3.719 -2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.308 -4.344 -0.773 1.00 0.00 H new ATOM 181 N CYS A 15 4.850 -4.031 -1.207 1.00 0.00 N ATOM 182 CA CYS A 15 3.382 -3.785 -1.374 1.00 0.00 C ATOM 183 C CYS A 15 2.641 -4.095 -0.074 1.00 0.00 C ATOM 184 O CYS A 15 3.047 -4.945 0.693 1.00 0.00 O ATOM 185 CB CYS A 15 2.944 -4.740 -2.488 1.00 0.00 C ATOM 186 SG CYS A 15 2.315 -3.780 -3.887 1.00 0.00 S ATOM 0 H CYS A 15 5.091 -4.913 -0.755 1.00 0.00 H new ATOM 0 HA CYS A 15 3.163 -2.746 -1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.785 -5.357 -2.805 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.172 -5.416 -2.120 1.00 0.00 H new ATOM 191 N GLY A 16 1.557 -3.412 0.174 1.00 0.00 N ATOM 192 CA GLY A 16 0.778 -3.660 1.419 1.00 0.00 C ATOM 193 C GLY A 16 -0.714 -3.654 1.093 1.00 0.00 C ATOM 194 O GLY A 16 -1.113 -3.446 -0.041 1.00 0.00 O ATOM 0 H GLY A 16 1.176 -2.689 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.063 -4.618 1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.003 -2.893 2.161 1.00 0.00 H new ATOM 198 N VAL A 17 -1.548 -3.883 2.072 1.00 0.00 N ATOM 199 CA VAL A 17 -3.017 -3.894 1.812 1.00 0.00 C ATOM 200 C VAL A 17 -3.558 -2.456 1.761 1.00 0.00 C ATOM 201 O VAL A 17 -3.203 -1.614 2.564 1.00 0.00 O ATOM 202 CB VAL A 17 -3.631 -4.696 2.974 1.00 0.00 C ATOM 203 CG1 VAL A 17 -3.598 -3.878 4.270 1.00 0.00 C ATOM 204 CG2 VAL A 17 -5.079 -5.059 2.638 1.00 0.00 C ATOM 0 H VAL A 17 -1.276 -4.063 3.039 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.268 -4.346 0.852 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.046 -5.605 3.117 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.036 -4.461 5.080 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.566 -3.631 4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -4.169 -2.959 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.512 -5.627 3.461 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.656 -4.147 2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.102 -5.662 1.730 1.00 0.00 H new ATOM 214 N CYS A 18 -4.404 -2.172 0.810 1.00 0.00 N ATOM 215 CA CYS A 18 -4.970 -0.796 0.680 1.00 0.00 C ATOM 216 C CYS A 18 -6.500 -0.851 0.744 1.00 0.00 C ATOM 217 O CYS A 18 -7.137 -1.536 -0.036 1.00 0.00 O ATOM 218 CB CYS A 18 -4.515 -0.307 -0.697 1.00 0.00 C ATOM 219 SG CYS A 18 -3.141 0.858 -0.517 1.00 0.00 S ATOM 0 H CYS A 18 -4.731 -2.839 0.111 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.636 -0.135 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.206 -1.154 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.345 0.174 -1.214 1.00 0.00 H new ATOM 224 N CYS A 19 -7.096 -0.132 1.658 1.00 0.00 N ATOM 225 CA CYS A 19 -8.591 -0.132 1.763 1.00 0.00 C ATOM 226 C CYS A 19 -9.154 1.258 1.420 1.00 0.00 C ATOM 227 O CYS A 19 -10.355 1.438 1.339 1.00 0.00 O ATOM 228 CB CYS A 19 -8.895 -0.486 3.224 1.00 0.00 C ATOM 229 SG CYS A 19 -9.441 -2.210 3.324 1.00 0.00 S ATOM 0 H CYS A 19 -6.615 0.457 2.338 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.047 -0.839 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.007 -0.338 3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.668 0.175 3.617 1.00 0.00 H new