USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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+ -141:sc= -9.55! (180deg=-13.2!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.442 K(o=-0.44,f=-1.5!) USER MOD Single : A 9 SER OG : rot 180:sc= -1.45 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.051 -1.110 2.580 1.00 0.00 N ATOM 2 CA ASP A 1 -4.073 -1.837 1.790 1.00 0.00 C ATOM 3 C ASP A 1 -4.451 -1.750 0.310 1.00 0.00 C ATOM 4 O ASP A 1 -5.117 -2.639 -0.218 1.00 0.00 O ATOM 5 CB ASP A 1 -4.037 -3.315 2.182 1.00 0.00 C ATOM 6 CG ASP A 1 -5.244 -3.801 2.986 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.322 -3.190 2.816 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.063 -4.771 3.753 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.568 -0.602 3.349 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.549 -0.428 1.974 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.737 -1.779 2.985 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.095 -1.391 1.972 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.959 -3.914 1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.134 -3.499 2.764 1.00 0.00 H new ATOM 12 N LYS A 2 -4.012 -0.669 -0.318 1.00 0.00 N ATOM 13 CA LYS A 2 -4.297 -0.454 -1.726 1.00 0.00 C ATOM 14 C LYS A 2 -3.910 0.977 -2.107 1.00 0.00 C ATOM 15 O LYS A 2 -4.771 1.849 -2.214 1.00 0.00 O ATOM 16 CB LYS A 2 -5.754 -0.800 -2.037 1.00 0.00 C ATOM 17 CG LYS A 2 -5.856 -2.147 -2.757 1.00 0.00 C ATOM 18 CD LYS A 2 -7.232 -2.781 -2.540 1.00 0.00 C ATOM 19 CE LYS A 2 -7.268 -3.580 -1.236 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.468 -4.446 -1.193 1.00 0.00 N ATOM 0 H LYS A 2 -3.461 0.067 0.123 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.696 -1.123 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.329 -0.834 -1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.193 -0.018 -2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.680 -2.008 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.080 -2.819 -2.391 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.995 -2.003 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.471 -3.435 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.369 -4.190 -1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.273 -2.899 -0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.478 -4.982 -0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.323 -3.857 -1.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.447 -5.108 -1.995 1.00 0.00 H new ATOM 30 N ASN A 3 -2.613 1.173 -2.303 1.00 0.00 N ATOM 31 CA ASN A 3 -2.103 2.483 -2.670 1.00 0.00 C ATOM 32 C ASN A 3 -2.206 3.421 -1.466 1.00 0.00 C ATOM 33 O ASN A 3 -1.486 4.417 -1.387 1.00 0.00 O ATOM 34 CB ASN A 3 -2.915 3.091 -3.815 1.00 0.00 C ATOM 35 CG ASN A 3 -3.402 4.496 -3.456 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.281 4.686 -2.631 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.783 5.468 -4.119 1.00 0.00 N ATOM 0 H ASN A 3 -1.902 0.447 -2.215 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.067 2.364 -2.988 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.304 3.133 -4.717 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.769 2.452 -4.039 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.036 6.442 -3.950 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.055 5.240 -4.797 1.00 0.00 H new ATOM 43 N GLY A 4 -3.104 3.072 -0.558 1.00 0.00 N ATOM 44 CA GLY A 4 -3.310 3.871 0.638 1.00 0.00 C ATOM 45 C GLY A 4 -1.991 4.106 1.374 1.00 0.00 C ATOM 46 O GLY A 4 -1.860 5.068 2.129 1.00 0.00 O ATOM 0 H GLY A 4 -3.698 2.246 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.755 4.828 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.015 3.367 1.299 1.00 0.00 H new ATOM 50 N ASP A 5 -1.045 3.211 1.128 1.00 0.00 N ATOM 51 CA ASP A 5 0.260 3.310 1.758 1.00 0.00 C ATOM 52 C ASP A 5 1.326 3.529 0.683 1.00 0.00 C ATOM 53 O ASP A 5 1.964 4.579 0.642 1.00 0.00 O ATOM 54 CB ASP A 5 0.607 2.023 2.512 1.00 0.00 C ATOM 55 CG ASP A 5 1.872 2.097 3.368 1.00 0.00 C ATOM 56 OD1 ASP A 5 2.967 2.044 2.768 1.00 0.00 O ATOM 57 OD2 ASP A 5 1.716 2.204 4.604 1.00 0.00 O ATOM 0 H ASP A 5 -1.157 2.414 0.501 1.00 0.00 H new ATOM 0 HA ASP A 5 0.233 4.144 2.460 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.233 1.758 3.154 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.722 1.216 1.789 1.00 0.00 H new ATOM 61 N GLY A 6 1.485 2.520 -0.161 1.00 0.00 N ATOM 62 CA GLY A 6 2.463 2.590 -1.235 1.00 0.00 C ATOM 63 C GLY A 6 1.850 2.145 -2.564 1.00 0.00 C ATOM 64 O GLY A 6 2.021 2.811 -3.584 1.00 0.00 O ATOM 0 H GLY A 6 0.954 1.650 -0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.836 3.610 -1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.318 1.958 -0.995 1.00 0.00 H new ATOM 68 N GLU A 7 1.148 1.023 -2.509 1.00 0.00 N ATOM 69 CA GLU A 7 0.508 0.482 -3.697 1.00 0.00 C ATOM 70 C GLU A 7 -0.652 -0.434 -3.304 1.00 0.00 C ATOM 71 O GLU A 7 -1.317 -1.006 -4.167 1.00 0.00 O ATOM 72 CB GLU A 7 1.520 -0.260 -4.574 1.00 0.00 C ATOM 73 CG GLU A 7 2.615 0.687 -5.068 1.00 0.00 C ATOM 74 CD GLU A 7 2.022 1.831 -5.893 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.843 1.694 -6.285 1.00 0.00 O ATOM 76 OE2 GLU A 7 2.761 2.814 -6.113 1.00 0.00 O ATOM 0 H GLU A 7 1.008 0.474 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 7 0.109 1.311 -4.281 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.968 -1.076 -4.007 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.009 -0.707 -5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.160 1.093 -4.216 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.334 0.133 -5.672 1.00 0.00 H new ATOM 81 N VAL A 8 -0.861 -0.547 -2.000 1.00 0.00 N ATOM 82 CA VAL A 8 -1.930 -1.383 -1.482 1.00 0.00 C ATOM 83 C VAL A 8 -2.301 -0.915 -0.073 1.00 0.00 C ATOM 84 O VAL A 8 -2.461 -1.730 0.833 1.00 0.00 O ATOM 85 CB VAL A 8 -1.513 -2.855 -1.532 1.00 0.00 C ATOM 86 CG1 VAL A 8 -2.724 -3.759 -1.766 1.00 0.00 C ATOM 87 CG2 VAL A 8 -0.443 -3.086 -2.601 1.00 0.00 C ATOM 0 H VAL A 8 -0.307 -0.073 -1.287 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.822 -1.289 -2.101 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.082 -3.114 -0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.401 -4.799 -1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.440 -3.626 -0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.196 -3.497 -2.713 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.165 -4.140 -2.615 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.836 -2.801 -3.577 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.435 -2.482 -2.373 1.00 0.00 H new ATOM 97 N SER A 9 -2.428 0.396 0.065 1.00 0.00 N ATOM 98 CA SER A 9 -2.778 0.983 1.347 1.00 0.00 C ATOM 99 C SER A 9 -1.997 0.295 2.468 1.00 0.00 C ATOM 100 O SER A 9 -2.508 0.127 3.574 1.00 0.00 O ATOM 101 CB SER A 9 -4.282 0.881 1.608 1.00 0.00 C ATOM 102 OG SER A 9 -5.042 1.590 0.634 1.00 0.00 O ATOM 0 H SER A 9 -2.295 1.069 -0.690 1.00 0.00 H new ATOM 0 HA SER A 9 -2.512 2.040 1.323 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.580 -0.168 1.607 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.505 1.275 2.599 1.00 0.00 H new ATOM 0 HG SER A 9 -5.997 1.499 0.835 1.00 0.00 H new ATOM 107 N PHE A 10 -0.771 -0.088 2.143 1.00 0.00 N ATOM 108 CA PHE A 10 0.086 -0.755 3.110 1.00 0.00 C ATOM 109 C PHE A 10 0.382 -2.193 2.678 1.00 0.00 C ATOM 110 O PHE A 10 1.485 -2.694 2.892 1.00 0.00 O ATOM 111 CB PHE A 10 -0.673 -0.779 4.438 1.00 0.00 C ATOM 112 CG PHE A 10 -1.483 -2.057 4.668 1.00 0.00 C ATOM 113 CD1 PHE A 10 -0.856 -3.263 4.705 1.00 0.00 C ATOM 114 CD2 PHE A 10 -2.831 -1.986 4.837 1.00 0.00 C ATOM 115 CE1 PHE A 10 -1.607 -4.448 4.920 1.00 0.00 C ATOM 116 CE2 PHE A 10 -3.583 -3.171 5.051 1.00 0.00 C ATOM 117 CZ PHE A 10 -2.955 -4.377 5.088 1.00 0.00 C ATOM 0 H PHE A 10 -0.350 0.050 1.224 1.00 0.00 H new ATOM 0 HA PHE A 10 1.036 -0.226 3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.040 -0.661 5.254 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.346 0.077 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.214 -3.319 4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.329 -1.028 4.808 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.108 -5.406 4.950 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.653 -3.115 5.184 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.527 -5.279 5.251 1.00 0.00 H new ATOM 126 N GLU A 11 -0.622 -2.816 2.079 1.00 0.00 N ATOM 127 CA GLU A 11 -0.483 -4.186 1.616 1.00 0.00 C ATOM 128 C GLU A 11 0.670 -4.295 0.616 1.00 0.00 C ATOM 129 O GLU A 11 0.971 -5.381 0.125 1.00 0.00 O ATOM 130 CB GLU A 11 -1.789 -4.693 1.004 1.00 0.00 C ATOM 131 CG GLU A 11 -1.525 -5.818 0.000 1.00 0.00 C ATOM 132 CD GLU A 11 -0.851 -7.011 0.680 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.669 -6.934 1.913 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.531 -7.974 -0.051 1.00 0.00 O ATOM 0 H GLU A 11 -1.535 -2.397 1.904 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.254 -4.817 2.475 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.449 -5.053 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.305 -3.871 0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.465 -6.135 -0.452 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.892 -5.449 -0.807 1.00 0.00 H new ATOM 139 N GLU A 12 1.283 -3.152 0.343 1.00 0.00 N ATOM 140 CA GLU A 12 2.396 -3.104 -0.590 1.00 0.00 C ATOM 141 C GLU A 12 3.706 -2.852 0.158 1.00 0.00 C ATOM 142 O GLU A 12 3.912 -3.378 1.251 1.00 0.00 O ATOM 143 CB GLU A 12 2.164 -2.040 -1.665 1.00 0.00 C ATOM 144 CG GLU A 12 3.433 -1.218 -1.905 1.00 0.00 C ATOM 145 CD GLU A 12 4.580 -2.110 -2.386 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.270 -3.140 -3.022 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.742 -1.739 -2.109 1.00 0.00 O ATOM 0 H GLU A 12 1.030 -2.252 0.752 1.00 0.00 H new ATOM 0 HA GLU A 12 2.467 -4.070 -1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.855 -2.518 -2.594 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.351 -1.381 -1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.234 -0.443 -2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.723 -0.712 -0.984 1.00 0.00 H new