USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.291 K(o=-0.29,f=-3.6!) USER MOD Single : A 11 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.019) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.389 5.279 -1.264 1.00 15.51 N ATOM 19 CA CYS A 3 3.089 6.316 -0.285 1.00 44.21 C ATOM 20 C CYS A 3 2.111 7.337 -0.857 1.00 4.42 C ATOM 21 O CYS A 3 2.113 7.612 -2.058 1.00 64.44 O ATOM 22 CB CYS A 3 4.376 7.017 0.156 1.00 43.41 C ATOM 23 SG CYS A 3 5.189 6.244 1.591 1.00 22.54 S ATOM 0 HA CYS A 3 2.626 5.842 0.580 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.075 7.030 -0.680 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.147 8.055 0.397 1.00 43.41 H new ATOM 28 N CYS A 4 1.274 7.897 0.010 1.00 45.42 N ATOM 29 CA CYS A 4 0.290 8.888 -0.406 1.00 72.31 C ATOM 30 C CYS A 4 0.203 10.028 0.604 1.00 52.41 C ATOM 31 O CYS A 4 0.115 11.197 0.231 1.00 52.24 O ATOM 32 CB CYS A 4 -1.084 8.233 -0.573 1.00 5.11 C ATOM 33 SG CYS A 4 -1.142 6.943 -1.857 1.00 11.23 S ATOM 0 H CYS A 4 1.258 7.681 1.007 1.00 45.42 H new ATOM 0 HA CYS A 4 0.609 9.300 -1.364 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.384 7.796 0.379 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.815 9.004 -0.815 1.00 5.11 H new ATOM 38 N ASN A 5 0.229 9.678 1.886 1.00 53.30 N ATOM 39 CA ASN A 5 0.153 10.671 2.951 1.00 41.42 C ATOM 40 C ASN A 5 1.455 11.459 3.053 1.00 41.32 C ATOM 41 O ASN A 5 2.520 11.003 2.639 1.00 32.22 O ATOM 42 CB ASN A 5 -0.151 9.993 4.288 1.00 24.43 C ATOM 43 CG ASN A 5 0.703 8.762 4.521 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.932 8.841 4.543 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.056 7.616 4.696 1.00 13.55 N ATOM 0 H ASN A 5 0.302 8.714 2.212 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.653 11.364 2.711 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.013 10.704 5.098 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.204 9.712 4.318 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.578 6.755 4.857 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.963 7.597 4.670 1.00 13.55 H new ATOM 52 N PRO A 6 1.369 12.673 3.618 1.00 63.24 N ATOM 53 CA PRO A 6 2.531 13.551 3.788 1.00 22.20 C ATOM 54 C PRO A 6 3.506 13.025 4.836 1.00 51.21 C ATOM 55 O PRO A 6 4.719 13.191 4.707 1.00 71.21 O ATOM 56 CB PRO A 6 1.912 14.873 4.250 1.00 50.30 C ATOM 57 CG PRO A 6 0.624 14.485 4.890 1.00 23.33 C ATOM 58 CD PRO A 6 0.132 13.282 4.133 1.00 53.11 C ATOM 0 HA PRO A 6 3.116 13.635 2.872 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.564 15.391 4.954 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.749 15.549 3.410 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.767 14.251 5.945 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.098 15.300 4.840 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.414 12.596 4.780 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.543 13.564 3.325 1.00 53.11 H new ATOM 66 N ALA A 7 2.968 12.390 5.871 1.00 72.43 N ATOM 67 CA ALA A 7 3.792 11.837 6.939 1.00 32.24 C ATOM 68 C ALA A 7 4.909 10.964 6.376 1.00 71.15 C ATOM 69 O ALA A 7 6.015 10.930 6.916 1.00 70.45 O ATOM 70 CB ALA A 7 2.933 11.039 7.909 1.00 22.10 C ATOM 0 H ALA A 7 1.966 12.245 5.993 1.00 72.43 H new ATOM 0 HA ALA A 7 4.252 12.667 7.476 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.561 10.632 8.701 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.176 11.690 8.345 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.446 10.222 7.376 1.00 22.10 H new ATOM 76 N CYS A 8 4.611 10.259 5.291 1.00 61.15 N ATOM 77 CA CYS A 8 5.589 9.384 4.654 1.00 74.04 C ATOM 78 C CYS A 8 6.865 10.150 4.316 1.00 74.24 C ATOM 79 O CYS A 8 7.971 9.647 4.503 1.00 71.41 O ATOM 80 CB CYS A 8 5.001 8.765 3.385 1.00 21.33 C ATOM 81 SG CYS A 8 6.184 7.762 2.429 1.00 12.45 S ATOM 0 H CYS A 8 3.700 10.276 4.833 1.00 61.15 H new ATOM 0 HA CYS A 8 5.839 8.588 5.356 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.150 8.141 3.659 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.619 9.563 2.748 1.00 21.33 H new ATOM 86 N GLY A 9 6.701 11.372 3.816 1.00 24.22 N ATOM 87 CA GLY A 9 7.846 12.187 3.460 1.00 23.44 C ATOM 88 C GLY A 9 7.450 13.464 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.286 13.870 2.754 1.00 0.00 O ATOM 0 H GLY A 9 5.795 11.811 3.652 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.404 12.437 4.362 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.514 11.610 2.821 1.00 23.44 H new ATOM 93 N PRO A 10 8.431 14.121 2.112 1.00 44.03 N ATOM 94 CA PRO A 10 8.203 15.370 1.378 1.00 2.51 C ATOM 95 C PRO A 10 7.391 15.155 0.105 1.00 23.34 C ATOM 96 O PRO A 10 6.621 16.022 -0.305 1.00 30.02 O ATOM 97 CB PRO A 10 9.617 15.845 1.036 1.00 42.53 C ATOM 98 CG PRO A 10 10.440 14.603 1.022 1.00 73.03 C ATOM 99 CD PRO A 10 9.840 13.697 2.060 1.00 22.30 C ATOM 0 HA PRO A 10 7.628 16.087 1.964 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.643 16.348 0.069 1.00 42.53 H new ATOM 0 HB3 PRO A 10 9.986 16.556 1.775 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.423 14.134 0.038 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.483 14.823 1.252 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.933 12.648 1.780 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.330 13.814 3.026 1.00 22.30 H new ATOM 107 N ASN A 11 7.569 13.993 -0.516 1.00 24.10 N ATOM 108 CA ASN A 11 6.853 13.665 -1.742 1.00 45.05 C ATOM 109 C ASN A 11 6.370 12.218 -1.718 1.00 25.03 C ATOM 110 O ASN A 11 7.111 11.310 -1.342 1.00 4.34 O ATOM 111 CB ASN A 11 7.751 13.894 -2.959 1.00 51.30 C ATOM 112 CG ASN A 11 7.145 14.871 -3.949 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.821 15.781 -4.432 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.866 14.688 -4.255 1.00 44.10 N ATOM 0 H ASN A 11 8.203 13.264 -0.190 1.00 24.10 H new ATOM 0 HA ASN A 11 5.984 14.319 -1.812 1.00 45.05 H new ATOM 0 HB2 ASN A 11 8.719 14.270 -2.627 1.00 51.30 H new ATOM 0 HB3 ASN A 11 7.933 12.942 -3.457 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.405 15.315 -4.914 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.345 13.921 -3.831 1.00 44.10 H new ATOM 121 N TYR A 12 5.122 12.010 -2.125 1.00 54.12 N ATOM 122 CA TYR A 12 4.538 10.674 -2.148 1.00 50.23 C ATOM 123 C TYR A 12 4.109 10.292 -3.562 1.00 73.04 C ATOM 124 O TYR A 12 4.218 9.135 -3.965 1.00 21.33 O ATOM 125 CB TYR A 12 3.339 10.602 -1.202 1.00 31.11 C ATOM 126 CG TYR A 12 2.618 11.921 -1.035 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.758 12.670 0.127 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.799 12.420 -2.041 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.101 13.874 0.284 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.139 13.624 -1.893 1.00 20.33 C ATOM 131 CZ TYR A 12 1.294 14.348 -0.729 1.00 21.22 C ATOM 132 OH TYR A 12 0.639 15.548 -0.577 1.00 64.34 O ATOM 0 H TYR A 12 4.496 12.750 -2.443 1.00 54.12 H new ATOM 0 HA TYR A 12 5.298 9.967 -1.814 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.636 9.858 -1.577 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.678 10.257 -0.225 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.392 12.304 0.921 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.677 11.856 -2.954 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.218 14.442 1.195 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.505 13.997 -2.684 1.00 20.33 H new ATOM 0 HH TYR A 12 0.113 15.738 -1.382 1.00 64.34 H new ATOM 142 N GLY A 13 3.622 11.277 -4.312 1.00 12.13 N ATOM 143 CA GLY A 13 3.183 11.025 -5.672 1.00 53.20 C ATOM 144 C GLY A 13 2.219 9.859 -5.765 1.00 31.21 C ATOM 145 O GLY A 13 2.422 8.936 -6.554 1.00 73.11 O ATOM 0 H GLY A 13 3.524 12.244 -4.002 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.704 11.921 -6.067 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.052 10.825 -6.299 1.00 53.20 H new ATOM 149 N CYS A 14 1.165 9.899 -4.956 1.00 53.11 N ATOM 150 CA CYS A 14 0.166 8.838 -4.947 1.00 43.41 C ATOM 151 C CYS A 14 -0.444 8.655 -6.334 1.00 34.45 C ATOM 152 O CYS A 14 -1.049 9.573 -6.884 1.00 72.32 O ATOM 153 CB CYS A 14 -0.934 9.153 -3.932 1.00 54.11 C ATOM 154 SG CYS A 14 -1.976 7.724 -3.498 1.00 10.54 S ATOM 0 H CYS A 14 0.981 10.656 -4.298 1.00 53.11 H new ATOM 0 HA CYS A 14 0.660 7.910 -4.660 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.475 9.543 -3.024 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.568 9.943 -4.333 1.00 54.11 H new ATOM 159 N GLY A 15 -0.280 7.460 -6.894 1.00 12.15 N ATOM 160 CA GLY A 15 -0.819 7.177 -8.210 1.00 44.01 C ATOM 161 C GLY A 15 -2.063 6.311 -8.154 1.00 44.13 C ATOM 162 O GLY A 15 -2.254 5.545 -7.209 1.00 32.54 O ATOM 0 H GLY A 15 0.217 6.683 -6.459 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.056 8.115 -8.712 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.059 6.677 -8.811 1.00 44.01 H new ATOM 166 N THR A 16 -2.913 6.434 -9.168 1.00 64.31 N ATOM 167 CA THR A 16 -4.146 5.658 -9.230 1.00 34.22 C ATOM 168 C THR A 16 -3.877 4.232 -9.696 1.00 22.24 C ATOM 169 O THR A 16 -4.489 3.282 -9.208 1.00 71.55 O ATOM 170 CB THR A 16 -5.174 6.310 -10.173 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.257 7.715 -9.912 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.546 5.675 -10.001 1.00 64.54 C ATOM 0 H THR A 16 -2.771 7.064 -9.958 1.00 64.31 H new ATOM 0 HA THR A 16 -4.555 5.635 -8.220 1.00 34.22 H new ATOM 0 HB THR A 16 -4.844 6.151 -11.199 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.912 8.122 -10.517 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.255 6.152 -10.677 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.486 4.611 -10.230 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.881 5.806 -8.972 1.00 64.54 H new ATOM 180 N SER A 17 -2.958 4.090 -10.645 1.00 34.15 N ATOM 181 CA SER A 17 -2.609 2.778 -11.181 1.00 12.03 C ATOM 182 C SER A 17 -2.109 1.855 -10.074 1.00 31.13 C ATOM 183 O SER A 17 -2.377 0.653 -10.084 1.00 33.03 O ATOM 184 CB SER A 17 -1.541 2.916 -12.268 1.00 33.33 C ATOM 185 OG SER A 17 -1.456 1.738 -13.051 1.00 13.43 O ATOM 0 H SER A 17 -2.441 4.866 -11.059 1.00 34.15 H new ATOM 0 HA SER A 17 -3.507 2.340 -11.617 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.777 3.766 -12.908 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.574 3.122 -11.809 1.00 33.33 H new ATOM 0 HG SER A 17 -0.768 1.852 -13.739 1.00 13.43 H new