USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 59 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 1 ASP N :NH3+ -174:sc= -8.03! (180deg=-8.26!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.442 F(o=-1.2!,f=-0.44) USER MOD Single : A 9 SER OG : rot 65:sc= -3.81! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.296 3.131 0.888 1.00 0.00 N ATOM 2 CA ASP A 1 -4.659 1.779 0.500 1.00 0.00 C ATOM 3 C ASP A 1 -4.516 1.633 -1.017 1.00 0.00 C ATOM 4 O ASP A 1 -5.235 2.279 -1.777 1.00 0.00 O ATOM 5 CB ASP A 1 -6.111 1.470 0.870 1.00 0.00 C ATOM 6 CG ASP A 1 -7.051 2.679 0.863 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.028 3.420 1.869 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.771 2.832 -0.148 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.293 3.206 1.925 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.348 3.354 0.522 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.986 3.802 0.494 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.999 1.089 1.025 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.497 0.725 0.175 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.130 1.020 1.863 1.00 0.00 H new ATOM 12 N LYS A 2 -3.585 0.777 -1.411 1.00 0.00 N ATOM 13 CA LYS A 2 -3.339 0.538 -2.823 1.00 0.00 C ATOM 14 C LYS A 2 -2.334 1.568 -3.344 1.00 0.00 C ATOM 15 O LYS A 2 -2.278 1.835 -4.543 1.00 0.00 O ATOM 16 CB LYS A 2 -4.656 0.516 -3.600 1.00 0.00 C ATOM 17 CG LYS A 2 -4.742 -0.718 -4.501 1.00 0.00 C ATOM 18 CD LYS A 2 -6.194 -1.164 -4.683 1.00 0.00 C ATOM 19 CE LYS A 2 -6.922 -1.223 -3.338 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.031 -2.200 -3.391 1.00 0.00 N ATOM 0 H LYS A 2 -2.992 0.241 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.892 -0.445 -2.970 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.494 0.520 -2.903 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.740 1.419 -4.205 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.302 -0.494 -5.473 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.160 -1.531 -4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.710 -0.473 -5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.220 -2.145 -5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.222 -1.502 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.310 -0.237 -3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.514 -2.227 -2.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.708 -1.918 -4.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.652 -3.143 -3.611 1.00 0.00 H new ATOM 30 N ASN A 3 -1.565 2.118 -2.416 1.00 0.00 N ATOM 31 CA ASN A 3 -0.566 3.114 -2.765 1.00 0.00 C ATOM 32 C ASN A 3 -0.305 4.016 -1.558 1.00 0.00 C ATOM 33 O ASN A 3 0.749 4.640 -1.460 1.00 0.00 O ATOM 34 CB ASN A 3 -1.048 3.996 -3.919 1.00 0.00 C ATOM 35 CG ASN A 3 -0.309 5.336 -3.930 1.00 0.00 C ATOM 36 OD1 ASN A 3 -0.867 6.266 -3.161 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 0.699 5.514 -4.593 1.00 0.00 N flip ATOM 0 H ASN A 3 -1.614 1.893 -1.422 1.00 0.00 H new ATOM 0 HA ASN A 3 0.341 2.590 -3.065 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.889 3.481 -4.866 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.120 4.169 -3.826 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.075 4.756 -5.163 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.166 6.421 -4.578 1.00 0.00 H new ATOM 43 N GLY A 4 -1.286 4.056 -0.668 1.00 0.00 N ATOM 44 CA GLY A 4 -1.177 4.872 0.530 1.00 0.00 C ATOM 45 C GLY A 4 -1.423 4.035 1.788 1.00 0.00 C ATOM 46 O GLY A 4 -1.171 4.493 2.901 1.00 0.00 O ATOM 0 H GLY A 4 -2.160 3.537 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.186 5.324 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.898 5.688 0.485 1.00 0.00 H new ATOM 50 N ASP A 5 -1.913 2.824 1.567 1.00 0.00 N ATOM 51 CA ASP A 5 -2.195 1.919 2.669 1.00 0.00 C ATOM 52 C ASP A 5 -3.353 0.997 2.281 1.00 0.00 C ATOM 53 O ASP A 5 -4.411 1.025 2.908 1.00 0.00 O ATOM 54 CB ASP A 5 -2.606 2.692 3.924 1.00 0.00 C ATOM 55 CG ASP A 5 -1.471 2.971 4.911 1.00 0.00 C ATOM 56 OD1 ASP A 5 -0.567 2.111 4.996 1.00 0.00 O ATOM 57 OD2 ASP A 5 -1.533 4.037 5.560 1.00 0.00 O ATOM 0 H ASP A 5 -2.122 2.448 0.642 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.290 1.348 2.877 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.045 3.642 3.620 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.386 2.131 4.439 1.00 0.00 H new ATOM 61 N GLY A 6 -3.114 0.202 1.249 1.00 0.00 N ATOM 62 CA GLY A 6 -4.123 -0.727 0.770 1.00 0.00 C ATOM 63 C GLY A 6 -3.478 -1.933 0.085 1.00 0.00 C ATOM 64 O GLY A 6 -3.734 -3.076 0.461 1.00 0.00 O ATOM 0 H GLY A 6 -2.236 0.182 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.737 -1.064 1.605 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.787 -0.219 0.070 1.00 0.00 H new ATOM 68 N GLU A 7 -2.653 -1.637 -0.909 1.00 0.00 N ATOM 69 CA GLU A 7 -1.969 -2.684 -1.650 1.00 0.00 C ATOM 70 C GLU A 7 -0.684 -2.137 -2.276 1.00 0.00 C ATOM 71 O GLU A 7 0.206 -2.902 -2.643 1.00 0.00 O ATOM 72 CB GLU A 7 -2.884 -3.288 -2.717 1.00 0.00 C ATOM 73 CG GLU A 7 -4.356 -3.129 -2.331 1.00 0.00 C ATOM 74 CD GLU A 7 -4.794 -4.237 -1.372 1.00 0.00 C ATOM 75 OE1 GLU A 7 -4.204 -5.336 -1.467 1.00 0.00 O ATOM 76 OE2 GLU A 7 -5.710 -3.963 -0.567 1.00 0.00 O ATOM 0 H GLU A 7 -2.443 -0.688 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.702 -3.480 -0.955 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.701 -2.802 -3.675 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.650 -4.345 -2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.510 -2.157 -1.863 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.975 -3.153 -3.228 1.00 0.00 H new ATOM 81 N VAL A 8 -0.628 -0.817 -2.377 1.00 0.00 N ATOM 82 CA VAL A 8 0.534 -0.160 -2.951 1.00 0.00 C ATOM 83 C VAL A 8 1.241 0.657 -1.867 1.00 0.00 C ATOM 84 O VAL A 8 2.204 1.368 -2.149 1.00 0.00 O ATOM 85 CB VAL A 8 0.115 0.685 -4.157 1.00 0.00 C ATOM 86 CG1 VAL A 8 1.336 1.149 -4.952 1.00 0.00 C ATOM 87 CG2 VAL A 8 -0.862 -0.084 -5.050 1.00 0.00 C ATOM 0 H VAL A 8 -1.368 -0.185 -2.071 1.00 0.00 H new ATOM 0 HA VAL A 8 1.247 -0.898 -3.319 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.398 1.572 -3.784 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.010 1.747 -5.803 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.980 1.751 -4.311 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.889 0.280 -5.309 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.145 0.538 -5.900 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.385 -0.996 -5.410 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.753 -0.342 -4.477 1.00 0.00 H new ATOM 97 N SER A 9 0.735 0.527 -0.649 1.00 0.00 N ATOM 98 CA SER A 9 1.305 1.244 0.478 1.00 0.00 C ATOM 99 C SER A 9 1.291 0.356 1.724 1.00 0.00 C ATOM 100 O SER A 9 2.344 0.025 2.266 1.00 0.00 O ATOM 101 CB SER A 9 0.546 2.546 0.745 1.00 0.00 C ATOM 102 OG SER A 9 1.336 3.694 0.449 1.00 0.00 O ATOM 0 H SER A 9 -0.063 -0.064 -0.419 1.00 0.00 H new ATOM 0 HA SER A 9 2.336 1.501 0.234 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.363 2.566 0.143 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.237 2.578 1.790 1.00 0.00 H new ATOM 0 HG SER A 9 1.532 3.718 -0.511 1.00 0.00 H new ATOM 107 N PHE A 10 0.085 -0.003 2.141 1.00 0.00 N ATOM 108 CA PHE A 10 -0.081 -0.846 3.314 1.00 0.00 C ATOM 109 C PHE A 10 0.185 -2.314 2.975 1.00 0.00 C ATOM 110 O PHE A 10 0.934 -2.991 3.677 1.00 0.00 O ATOM 111 CB PHE A 10 -1.532 -0.694 3.772 1.00 0.00 C ATOM 112 CG PHE A 10 -2.417 -1.899 3.444 1.00 0.00 C ATOM 113 CD1 PHE A 10 -1.915 -3.159 3.545 1.00 0.00 C ATOM 114 CD2 PHE A 10 -3.705 -1.709 3.052 1.00 0.00 C ATOM 115 CE1 PHE A 10 -2.736 -4.276 3.240 1.00 0.00 C ATOM 116 CE2 PHE A 10 -4.527 -2.826 2.748 1.00 0.00 C ATOM 117 CZ PHE A 10 -4.025 -4.087 2.848 1.00 0.00 C ATOM 0 H PHE A 10 -0.786 0.274 1.688 1.00 0.00 H new ATOM 0 HA PHE A 10 0.623 -0.547 4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.547 -0.528 4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.958 0.195 3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.892 -3.310 3.857 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.103 -0.708 2.972 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.337 -5.277 3.319 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.550 -2.675 2.437 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.649 -4.937 2.616 1.00 0.00 H new ATOM 126 N GLU A 11 -0.445 -2.763 1.898 1.00 0.00 N ATOM 127 CA GLU A 11 -0.286 -4.139 1.458 1.00 0.00 C ATOM 128 C GLU A 11 0.955 -4.273 0.574 1.00 0.00 C ATOM 129 O GLU A 11 1.345 -5.382 0.209 1.00 0.00 O ATOM 130 CB GLU A 11 -1.538 -4.626 0.725 1.00 0.00 C ATOM 131 CG GLU A 11 -1.163 -5.427 -0.525 1.00 0.00 C ATOM 132 CD GLU A 11 -0.721 -6.845 -0.155 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.922 -7.213 1.022 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.193 -7.528 -1.058 1.00 0.00 O ATOM 0 H GLU A 11 -1.066 -2.198 1.318 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.151 -4.769 2.337 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.137 -5.245 1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.154 -3.772 0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.016 -5.473 -1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.360 -4.920 -1.059 1.00 0.00 H new ATOM 139 N GLU A 12 1.542 -3.129 0.255 1.00 0.00 N ATOM 140 CA GLU A 12 2.732 -3.106 -0.579 1.00 0.00 C ATOM 141 C GLU A 12 3.944 -2.651 0.237 1.00 0.00 C ATOM 142 O GLU A 12 5.000 -2.361 -0.322 1.00 0.00 O ATOM 143 CB GLU A 12 2.526 -2.208 -1.801 1.00 0.00 C ATOM 144 CG GLU A 12 2.669 -3.006 -3.098 1.00 0.00 C ATOM 145 CD GLU A 12 4.107 -3.494 -3.286 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.020 -2.737 -2.890 1.00 0.00 O ATOM 147 OE2 GLU A 12 4.261 -4.614 -3.822 1.00 0.00 O ATOM 0 H GLU A 12 1.216 -2.211 0.559 1.00 0.00 H new ATOM 0 HA GLU A 12 2.920 -4.118 -0.939 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.537 -1.751 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.253 -1.396 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.991 -3.859 -3.081 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.378 -2.385 -3.945 1.00 0.00 H new