USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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+ 178:sc= -0.0512 (180deg=-0.068) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.062) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -110:sc= -0.124 (180deg=-1.58!) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.794 -3.709 3.238 1.00 99.99 N ATOM 2 CA ASP A 1 -4.281 -3.856 3.230 1.00 99.99 C ATOM 3 C ASP A 1 -4.841 -3.136 2.009 1.00 99.99 C ATOM 4 O ASP A 1 -5.060 -3.781 0.981 1.00 99.99 O ATOM 5 CB ASP A 1 -4.914 -3.426 4.604 1.00 99.99 C ATOM 6 CG ASP A 1 -4.409 -4.281 5.776 1.00 99.99 C ATOM 7 OD1 ASP A 1 -4.786 -5.481 5.841 1.00 99.99 O ATOM 8 OD2 ASP A 1 -3.661 -3.730 6.624 1.00 99.99 O ATOM 0 H1 ASP A 1 -2.404 -4.168 4.086 1.00 99.99 H new ATOM 0 H2 ASP A 1 -2.396 -4.157 2.388 1.00 99.99 H new ATOM 0 H3 ASP A 1 -2.545 -2.699 3.246 1.00 99.99 H new ATOM 0 HA ASP A 1 -4.561 -4.905 3.133 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -4.682 -2.378 4.796 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -5.999 -3.505 4.541 1.00 99.99 H new ATOM 15 N LYS A 2 -5.067 -1.779 2.090 1.00 99.99 N ATOM 16 CA LYS A 2 -5.568 -0.885 1.049 1.00 99.99 C ATOM 17 C LYS A 2 -4.651 0.351 1.017 1.00 99.99 C ATOM 18 O LYS A 2 -3.863 0.489 0.077 1.00 99.99 O ATOM 19 CB LYS A 2 -7.091 -0.490 1.185 1.00 99.99 C ATOM 20 CG LYS A 2 -8.101 -1.649 1.002 1.00 99.99 C ATOM 21 CD LYS A 2 -9.581 -1.232 1.135 1.00 99.99 C ATOM 22 CE LYS A 2 -10.611 -2.369 0.983 1.00 99.99 C ATOM 23 NZ LYS A 2 -10.669 -2.890 -0.409 1.00 99.99 N ATOM 0 H LYS A 2 -4.882 -1.273 2.956 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.537 -1.422 0.101 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.247 -0.048 2.169 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.315 0.283 0.449 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.949 -2.095 0.019 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -7.886 -2.422 1.740 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -9.722 -0.766 2.110 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -9.794 -0.471 0.385 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -10.356 -3.182 1.663 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -11.596 -2.006 1.275 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -11.374 -3.652 -0.465 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -10.938 -2.122 -1.056 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -9.736 -3.261 -0.680 1.00 99.99 H new ATOM 37 N ASN A 3 -4.764 1.253 2.036 1.00 99.99 N ATOM 38 CA ASN A 3 -3.958 2.434 2.222 1.00 99.99 C ATOM 39 C ASN A 3 -2.644 1.963 2.840 1.00 99.99 C ATOM 40 O ASN A 3 -1.630 2.526 2.420 1.00 99.99 O ATOM 41 CB ASN A 3 -4.702 3.552 3.033 1.00 99.99 C ATOM 42 CG ASN A 3 -4.004 4.925 2.958 1.00 99.99 C ATOM 43 OD1 ASN A 3 -4.174 5.671 1.984 1.00 99.99 O ATOM 44 ND2 ASN A 3 -3.220 5.261 4.031 1.00 99.99 N ATOM 0 H ASN A 3 -5.463 1.144 2.771 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.752 2.930 1.274 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -5.720 3.648 2.656 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -4.776 3.246 4.077 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -2.743 6.163 4.052 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -3.113 4.609 4.808 1.00 99.99 H new ATOM 51 N PRO A 4 -2.535 0.949 3.793 1.00 99.99 N ATOM 52 CA PRO A 4 -1.250 0.289 4.178 1.00 99.99 C ATOM 53 C PRO A 4 -0.482 -0.500 3.088 1.00 99.99 C ATOM 54 O PRO A 4 0.735 -0.641 3.227 1.00 99.99 O ATOM 55 CB PRO A 4 -1.634 -0.653 5.344 1.00 99.99 C ATOM 56 CG PRO A 4 -2.844 0.023 6.001 1.00 99.99 C ATOM 57 CD PRO A 4 -3.575 0.651 4.808 1.00 99.99 C ATOM 0 HA PRO A 4 -0.537 1.077 4.420 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.884 -1.650 4.983 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.811 -0.767 6.050 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -3.472 -0.696 6.527 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -2.541 0.774 6.730 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -4.325 -0.032 4.408 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -4.098 1.559 5.107 1.00 99.99 H new ATOM 65 N PHE A 5 -1.181 -0.954 2.014 1.00 99.99 N ATOM 66 CA PHE A 5 -0.654 -1.480 0.777 1.00 99.99 C ATOM 67 C PHE A 5 -0.005 -0.340 -0.017 1.00 99.99 C ATOM 68 O PHE A 5 1.016 -0.591 -0.657 1.00 99.99 O ATOM 69 CB PHE A 5 -1.787 -2.280 0.023 1.00 99.99 C ATOM 70 CG PHE A 5 -1.626 -2.481 -1.470 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.509 -3.144 -2.011 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.578 -1.916 -2.348 1.00 99.99 C ATOM 73 CE1 PHE A 5 -0.320 -3.196 -3.397 1.00 99.99 C ATOM 74 CE2 PHE A 5 -2.400 -2.001 -3.730 1.00 99.99 C ATOM 75 CZ PHE A 5 -1.261 -2.614 -4.253 1.00 99.99 C ATOM 0 H PHE A 5 -2.201 -0.951 2.015 1.00 99.99 H new ATOM 0 HA PHE A 5 0.142 -2.206 0.944 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.871 -3.262 0.488 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.732 -1.765 0.193 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.206 -3.615 -1.353 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.448 -1.416 -1.948 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.552 -3.685 -3.805 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -3.145 -1.591 -4.396 1.00 99.99 H new ATOM 0 HZ PHE A 5 -1.105 -2.639 -5.321 1.00 99.99 H new ATOM 85 N LYS A 6 -0.598 0.897 -0.033 1.00 99.99 N ATOM 86 CA LYS A 6 -0.211 2.040 -0.852 1.00 99.99 C ATOM 87 C LYS A 6 1.174 2.526 -0.439 1.00 99.99 C ATOM 88 O LYS A 6 2.017 2.740 -1.312 1.00 99.99 O ATOM 89 CB LYS A 6 -1.297 3.174 -0.840 1.00 99.99 C ATOM 90 CG LYS A 6 -1.194 4.243 -1.964 1.00 99.99 C ATOM 91 CD LYS A 6 -2.323 5.302 -1.972 1.00 99.99 C ATOM 92 CE LYS A 6 -2.273 6.327 -0.825 1.00 99.99 C ATOM 93 NZ LYS A 6 -3.405 7.281 -0.905 1.00 99.99 N ATOM 0 H LYS A 6 -1.397 1.109 0.564 1.00 99.99 H new ATOM 0 HA LYS A 6 -0.151 1.721 -1.893 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -2.280 2.706 -0.903 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -1.247 3.684 0.122 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -0.237 4.756 -1.869 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -1.188 3.734 -2.928 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -2.287 5.840 -2.919 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.282 4.786 -1.934 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -2.300 5.806 0.132 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -1.331 6.873 -0.864 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -3.344 7.959 -0.119 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -3.363 7.794 -1.809 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -4.303 6.760 -0.844 1.00 99.99 H new ATOM 107 N GLU A 7 1.396 2.699 0.893 1.00 99.99 N ATOM 108 CA GLU A 7 2.649 3.121 1.498 1.00 99.99 C ATOM 109 C GLU A 7 3.742 2.068 1.321 1.00 99.99 C ATOM 110 O GLU A 7 4.913 2.441 1.228 1.00 99.99 O ATOM 111 CB GLU A 7 2.494 3.665 2.964 1.00 99.99 C ATOM 112 CG GLU A 7 2.008 2.709 4.093 1.00 99.99 C ATOM 113 CD GLU A 7 3.148 1.870 4.691 1.00 99.99 C ATOM 114 OE1 GLU A 7 4.055 2.465 5.338 1.00 99.99 O ATOM 115 OE2 GLU A 7 3.123 0.622 4.521 1.00 99.99 O ATOM 0 H GLU A 7 0.665 2.537 1.585 1.00 99.99 H new ATOM 0 HA GLU A 7 2.988 3.996 0.944 1.00 99.99 H new ATOM 0 HB2 GLU A 7 3.462 4.063 3.268 1.00 99.99 H new ATOM 0 HB3 GLU A 7 1.801 4.506 2.928 1.00 99.99 H new ATOM 0 HG2 GLU A 7 1.541 3.296 4.884 1.00 99.99 H new ATOM 0 HG3 GLU A 7 1.242 2.043 3.695 1.00 99.99 H new ATOM 122 N LEU A 8 3.381 0.745 1.294 1.00 99.99 N ATOM 123 CA LEU A 8 4.249 -0.415 1.157 1.00 99.99 C ATOM 124 C LEU A 8 4.891 -0.392 -0.222 1.00 99.99 C ATOM 125 O LEU A 8 6.110 -0.561 -0.310 1.00 99.99 O ATOM 126 CB LEU A 8 3.474 -1.750 1.472 1.00 99.99 C ATOM 127 CG LEU A 8 4.232 -3.124 1.411 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.487 -3.193 2.318 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.275 -4.317 1.674 1.00 99.99 C ATOM 0 H LEU A 8 2.402 0.470 1.375 1.00 99.99 H new ATOM 0 HA LEU A 8 5.051 -0.373 1.894 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.054 -1.654 2.473 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.635 -1.810 0.779 1.00 99.99 H new ATOM 0 HG LEU A 8 4.605 -3.203 0.390 1.00 99.99 H new ATOM 0 HD11 LEU A 8 5.954 -4.173 2.219 1.00 99.99 H new ATOM 0 HD12 LEU A 8 6.196 -2.421 2.018 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.195 -3.033 3.356 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.835 -5.251 1.624 1.00 99.99 H new ATOM 0 HD22 LEU A 8 2.829 -4.214 2.663 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.488 -4.325 0.920 1.00 99.99 H new ATOM 141 N LYS A 9 4.078 -0.200 -1.302 1.00 99.99 N ATOM 142 CA LYS A 9 4.519 -0.198 -2.689 1.00 99.99 C ATOM 143 C LYS A 9 5.311 1.070 -2.967 1.00 99.99 C ATOM 144 O LYS A 9 6.402 0.976 -3.538 1.00 99.99 O ATOM 145 CB LYS A 9 3.403 -0.513 -3.757 1.00 99.99 C ATOM 146 CG LYS A 9 2.192 0.450 -3.911 1.00 99.99 C ATOM 147 CD LYS A 9 1.279 0.125 -5.120 1.00 99.99 C ATOM 148 CE LYS A 9 0.090 1.078 -5.350 1.00 99.99 C ATOM 149 NZ LYS A 9 -0.942 0.960 -4.290 1.00 99.99 N ATOM 0 H LYS A 9 3.075 -0.040 -1.206 1.00 99.99 H new ATOM 0 HA LYS A 9 5.182 -1.054 -2.814 1.00 99.99 H new ATOM 0 HB2 LYS A 9 3.892 -0.580 -4.729 1.00 99.99 H new ATOM 0 HB3 LYS A 9 3.006 -1.503 -3.531 1.00 99.99 H new ATOM 0 HG2 LYS A 9 1.596 0.416 -2.999 1.00 99.99 H new ATOM 0 HG3 LYS A 9 2.563 1.470 -4.012 1.00 99.99 H new ATOM 0 HD2 LYS A 9 1.893 0.119 -6.021 1.00 99.99 H new ATOM 0 HD3 LYS A 9 0.889 -0.885 -4.993 1.00 99.99 H new ATOM 0 HE2 LYS A 9 0.453 2.105 -5.387 1.00 99.99 H new ATOM 0 HE3 LYS A 9 -0.362 0.864 -6.319 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 -1.795 0.515 -4.684 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 -0.575 0.376 -3.512 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 -1.180 1.906 -3.930 1.00 99.99 H new ATOM 163 N GLY A 10 4.743 2.249 -2.579 1.00 99.99 N ATOM 164 CA GLY A 10 5.139 3.570 -2.990 1.00 99.99 C ATOM 165 C GLY A 10 6.444 3.932 -2.350 1.00 99.99 C ATOM 166 O GLY A 10 7.394 4.280 -3.054 1.00 99.99 O ATOM 0 H GLY A 10 3.953 2.270 -1.934 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.232 3.610 -4.075 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.373 4.293 -2.709 1.00 99.99 H new ATOM 170 N GLY A 11 6.464 3.883 -0.990 1.00 99.99 N ATOM 171 CA GLY A 11 7.502 4.403 -0.130 1.00 99.99 C ATOM 172 C GLY A 11 8.676 3.484 -0.195 1.00 99.99 C ATOM 173 O GLY A 11 9.780 3.902 -0.565 1.00 99.99 O ATOM 0 H GLY A 11 5.706 3.452 -0.461 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.788 5.406 -0.446 1.00 99.99 H new ATOM 0 HA3 GLY A 11 7.140 4.483 0.895 1.00 99.99 H new ATOM 177 N CYS A 12 8.445 2.196 0.192 1.00 99.99 N ATOM 178 CA CYS A 12 9.437 1.141 0.330 1.00 99.99 C ATOM 179 C CYS A 12 9.672 0.475 -1.049 1.00 99.99 C ATOM 180 O CYS A 12 8.721 -0.123 -1.621 1.00 99.99 O ATOM 181 CB CYS A 12 9.046 0.093 1.412 1.00 99.99 C ATOM 182 SG CYS A 12 10.362 -1.104 1.787 1.00 99.99 S ATOM 183 OXT CYS A 12 10.825 0.578 -1.544 1.00 99.99 O ATOM 0 H CYS A 12 7.506 1.871 0.423 1.00 99.99 H new ATOM 0 HA CYS A 12 10.368 1.591 0.675 1.00 99.99 H new ATOM 0 HB2 CYS A 12 8.772 0.616 2.328 1.00 99.99 H new ATOM 0 HB3 CYS A 12 8.161 -0.448 1.077 1.00 99.99 H new ATOM 0 HG CYS A 12 9.947 -1.934 2.698 1.00 99.99 H new TER 188 CYS A 12