USER MOD reduce.3.24.130724 H: found=0, std=0, add=127, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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 Set 1.1: N 6 GLN : amide:sc= -9.83! C(o=-16!,f=-2!) USER MOD Set 1.2: N 9 LYS NZ :NH3+ -142:sc= -6.51! (180deg=0) USER MOD Single : N 2 LYS NZ :NH3+ 152:sc= -0.251 (180deg=-1.21!) USER MOD ----------------------------------------------------------------- ATOM 23 N LYS N 2 7.516 4.703 3.772 1.00 0.00 N ATOM 24 CA LYS N 2 8.957 4.823 3.962 1.00 0.00 C ATOM 25 C LYS N 2 9.573 3.462 4.269 1.00 0.00 C ATOM 26 O LYS N 2 10.738 3.215 3.960 1.00 0.00 O ATOM 27 CB LYS N 2 9.254 5.791 5.108 1.00 0.00 C ATOM 28 CG LYS N 2 8.364 7.029 4.975 1.00 0.00 C ATOM 29 CD LYS N 2 8.768 8.064 6.026 1.00 0.00 C ATOM 30 CE LYS N 2 7.725 9.182 6.069 1.00 0.00 C ATOM 31 NZ LYS N 2 6.383 8.598 6.351 1.00 0.00 N ATOM 0 HA LYS N 2 9.395 5.207 3.041 1.00 0.00 H new ATOM 0 HB2 LYS N 2 9.075 5.303 6.066 1.00 0.00 H new ATOM 0 HB3 LYS N 2 10.304 6.082 5.090 1.00 0.00 H new ATOM 0 HG2 LYS N 2 8.460 7.453 3.976 1.00 0.00 H new ATOM 0 HG3 LYS N 2 7.317 6.753 5.105 1.00 0.00 H new ATOM 0 HD2 LYS N 2 8.850 7.591 7.005 1.00 0.00 H new ATOM 0 HD3 LYS N 2 9.749 8.476 5.788 1.00 0.00 H new ATOM 0 HE2 LYS N 2 7.986 9.909 6.838 1.00 0.00 H new ATOM 0 HE3 LYS N 2 7.709 9.716 5.119 1.00 0.00 H new ATOM 0 HZ1 LYS N 2 5.792 9.303 6.836 1.00 0.00 H new ATOM 0 HZ2 LYS N 2 5.929 8.323 5.457 1.00 0.00 H new ATOM 0 HZ3 LYS N 2 6.490 7.760 6.957 1.00 0.00 H new ATOM 45 N ARG N 3 8.786 2.583 4.883 1.00 0.00 N ATOM 46 CA ARG N 3 9.270 1.251 5.231 1.00 0.00 C ATOM 47 C ARG N 3 9.393 0.375 3.988 1.00 0.00 C ATOM 48 O ARG N 3 10.396 -0.314 3.804 1.00 0.00 O ATOM 49 CB ARG N 3 8.319 0.591 6.231 1.00 0.00 C ATOM 50 CG ARG N 3 6.955 0.367 5.574 1.00 0.00 C ATOM 51 CD ARG N 3 5.908 0.085 6.653 1.00 0.00 C ATOM 52 NE ARG N 3 5.574 1.313 7.365 1.00 0.00 N ATOM 53 CZ ARG N 3 4.484 1.392 8.122 1.00 0.00 C ATOM 54 NH1 ARG N 3 3.695 0.359 8.240 1.00 0.00 N ATOM 55 NH2 ARG N 3 4.204 2.502 8.748 1.00 0.00 N ATOM 0 H ARG N 3 7.818 2.767 5.148 1.00 0.00 H new ATOM 0 HA ARG N 3 10.256 1.356 5.683 1.00 0.00 H new ATOM 0 HB2 ARG N 3 8.732 -0.360 6.567 1.00 0.00 H new ATOM 0 HB3 ARG N 3 8.209 1.221 7.114 1.00 0.00 H new ATOM 0 HG2 ARG N 3 6.669 1.246 4.996 1.00 0.00 H new ATOM 0 HG3 ARG N 3 7.008 -0.469 4.877 1.00 0.00 H new ATOM 0 HD2 ARG N 3 5.011 -0.336 6.198 1.00 0.00 H new ATOM 0 HD3 ARG N 3 6.289 -0.658 7.354 1.00 0.00 H new ATOM 0 HE ARG N 3 6.186 2.124 7.281 1.00 0.00 H new ATOM 0 HH11 ARG N 3 3.915 -0.509 7.751 1.00 0.00 H new ATOM 0 HH12 ARG N 3 2.859 0.420 8.821 1.00 0.00 H new ATOM 0 HH21 ARG N 3 4.821 3.309 8.656 1.00 0.00 H new ATOM 0 HH22 ARG N 3 3.368 2.563 9.329 1.00 0.00 H new ATOM 69 N ILE N 4 8.373 0.404 3.136 1.00 0.00 N ATOM 70 CA ILE N 4 8.398 -0.397 1.918 1.00 0.00 C ATOM 71 C ILE N 4 9.411 0.180 0.936 1.00 0.00 C ATOM 72 O ILE N 4 10.040 -0.555 0.174 1.00 0.00 O ATOM 73 CB ILE N 4 6.998 -0.440 1.289 1.00 0.00 C ATOM 74 CG1 ILE N 4 7.077 -0.959 -0.164 1.00 0.00 C ATOM 75 CG2 ILE N 4 6.380 0.960 1.327 1.00 0.00 C ATOM 76 CD1 ILE N 4 7.111 0.209 -1.160 1.00 0.00 C ATOM 0 H ILE N 4 7.531 0.965 3.263 1.00 0.00 H new ATOM 0 HA ILE N 4 8.697 -1.416 2.165 1.00 0.00 H new ATOM 0 HB ILE N 4 6.368 -1.123 1.859 1.00 0.00 H new ATOM 0 HG12 ILE N 4 7.969 -1.574 -0.287 1.00 0.00 H new ATOM 0 HG13 ILE N 4 6.219 -1.597 -0.374 1.00 0.00 H new ATOM 0 HG21 ILE N 4 5.386 0.931 0.881 1.00 0.00 H new ATOM 0 HG22 ILE N 4 6.304 1.296 2.361 1.00 0.00 H new ATOM 0 HG23 ILE N 4 7.010 1.651 0.766 1.00 0.00 H new ATOM 0 HD11 ILE N 4 7.167 -0.181 -2.176 1.00 0.00 H new ATOM 0 HD12 ILE N 4 6.207 0.807 -1.050 1.00 0.00 H new ATOM 0 HD13 ILE N 4 7.984 0.831 -0.962 1.00 0.00 H new ATOM 88 N VAL N 5 9.572 1.498 0.968 1.00 0.00 N ATOM 89 CA VAL N 5 10.522 2.162 0.085 1.00 0.00 C ATOM 90 C VAL N 5 11.949 1.852 0.529 1.00 0.00 C ATOM 91 O VAL N 5 12.876 1.840 -0.281 1.00 0.00 O ATOM 92 CB VAL N 5 10.284 3.675 0.106 1.00 0.00 C ATOM 93 CG1 VAL N 5 11.449 4.393 -0.581 1.00 0.00 C ATOM 94 CG2 VAL N 5 8.978 3.997 -0.632 1.00 0.00 C ATOM 0 H VAL N 5 9.061 2.123 1.591 1.00 0.00 H new ATOM 0 HA VAL N 5 10.380 1.795 -0.931 1.00 0.00 H new ATOM 0 HB VAL N 5 10.213 4.014 1.140 1.00 0.00 H new ATOM 0 HG11 VAL N 5 11.275 5.469 -0.563 1.00 0.00 H new ATOM 0 HG12 VAL N 5 12.377 4.167 -0.055 1.00 0.00 H new ATOM 0 HG13 VAL N 5 11.526 4.055 -1.614 1.00 0.00 H new ATOM 0 HG21 VAL N 5 8.808 5.074 -0.618 1.00 0.00 H new ATOM 0 HG22 VAL N 5 9.050 3.655 -1.664 1.00 0.00 H new ATOM 0 HG23 VAL N 5 8.147 3.492 -0.139 1.00 0.00 H new ATOM 104 N GLN N 6 12.110 1.596 1.823 1.00 0.00 N ATOM 105 CA GLN N 6 13.421 1.278 2.378 1.00 0.00 C ATOM 106 C GLN N 6 13.952 -0.011 1.763 1.00 0.00 C ATOM 107 O GLN N 6 15.157 -0.177 1.577 1.00 0.00 O ATOM 108 CB GLN N 6 13.310 1.118 3.898 1.00 0.00 C ATOM 109 CG GLN N 6 14.596 1.609 4.571 1.00 0.00 C ATOM 110 CD GLN N 6 14.700 3.126 4.459 1.00 0.00 C ATOM 111 OE1 GLN N 6 15.607 3.731 5.032 1.00 0.00 O ATOM 112 NE2 GLN N 6 13.822 3.781 3.751 1.00 0.00 N ATOM 0 H GLN N 6 11.352 1.602 2.505 1.00 0.00 H new ATOM 0 HA GLN N 6 14.111 2.090 2.148 1.00 0.00 H new ATOM 0 HB2 GLN N 6 12.456 1.684 4.270 1.00 0.00 H new ATOM 0 HB3 GLN N 6 13.134 0.072 4.150 1.00 0.00 H new ATOM 0 HG2 GLN N 6 14.603 1.313 5.620 1.00 0.00 H new ATOM 0 HG3 GLN N 6 15.462 1.142 4.102 1.00 0.00 H new ATOM 0 HE21 GLN N 6 13.072 3.278 3.277 1.00 0.00 H new ATOM 0 HE22 GLN N 6 13.886 4.796 3.671 1.00 0.00 H new ATOM 121 N ARG N 7 13.040 -0.921 1.459 1.00 0.00 N ATOM 122 CA ARG N 7 13.417 -2.199 0.869 1.00 0.00 C ATOM 123 C ARG N 7 13.826 -2.028 -0.592 1.00 0.00 C ATOM 124 O ARG N 7 14.659 -2.776 -1.103 1.00 0.00 O ATOM 125 CB ARG N 7 12.247 -3.181 0.959 1.00 0.00 C ATOM 126 CG ARG N 7 11.634 -3.115 2.359 1.00 0.00 C ATOM 127 CD ARG N 7 12.724 -3.359 3.405 1.00 0.00 C ATOM 128 NE ARG N 7 13.652 -4.382 2.938 1.00 0.00 N ATOM 129 CZ ARG N 7 14.842 -4.543 3.505 1.00 0.00 C ATOM 130 NH1 ARG N 7 15.201 -3.777 4.499 1.00 0.00 N ATOM 131 NH2 ARG N 7 15.654 -5.466 3.067 1.00 0.00 N ATOM 0 H ARG N 7 12.038 -0.801 1.609 1.00 0.00 H new ATOM 0 HA ARG N 7 14.269 -2.591 1.425 1.00 0.00 H new ATOM 0 HB2 ARG N 7 11.495 -2.937 0.209 1.00 0.00 H new ATOM 0 HB3 ARG N 7 12.591 -4.194 0.748 1.00 0.00 H new ATOM 0 HG2 ARG N 7 11.172 -2.141 2.520 1.00 0.00 H new ATOM 0 HG3 ARG N 7 10.846 -3.862 2.458 1.00 0.00 H new ATOM 0 HD2 ARG N 7 13.263 -2.432 3.602 1.00 0.00 H new ATOM 0 HD3 ARG N 7 12.271 -3.671 4.346 1.00 0.00 H new ATOM 0 HE ARG N 7 13.382 -4.985 2.161 1.00 0.00 H new ATOM 0 HH11 ARG N 7 14.567 -3.054 4.841 1.00 0.00 H new ATOM 0 HH12 ARG N 7 16.115 -3.901 4.934 1.00 0.00 H new ATOM 0 HH21 ARG N 7 15.375 -6.064 2.289 1.00 0.00 H new ATOM 0 HH22 ARG N 7 16.568 -5.590 3.503 1.00 0.00 H new ATOM 145 N ILE N 8 13.229 -1.047 -1.262 1.00 0.00 N ATOM 146 CA ILE N 8 13.538 -0.803 -2.668 1.00 0.00 C ATOM 147 C ILE N 8 14.997 -0.417 -2.851 1.00 0.00 C ATOM 148 O ILE N 8 15.688 -0.987 -3.683 1.00 0.00 O ATOM 149 CB ILE N 8 12.637 0.301 -3.224 1.00 0.00 C ATOM 150 CG1 ILE N 8 11.171 -0.075 -2.988 1.00 0.00 C ATOM 151 CG2 ILE N 8 12.886 0.459 -4.726 1.00 0.00 C ATOM 152 CD1 ILE N 8 10.262 1.049 -3.492 1.00 0.00 C ATOM 0 H ILE N 8 12.537 -0.415 -0.861 1.00 0.00 H new ATOM 0 HA ILE N 8 13.356 -1.728 -3.216 1.00 0.00 H new ATOM 0 HB ILE N 8 12.860 1.241 -2.719 1.00 0.00 H new ATOM 0 HG12 ILE N 8 10.936 -1.005 -3.506 1.00 0.00 H new ATOM 0 HG13 ILE N 8 10.996 -0.248 -1.926 1.00 0.00 H new ATOM 0 HG21 ILE N 8 12.243 1.246 -5.121 1.00 0.00 H new ATOM 0 HG22 ILE N 8 13.930 0.724 -4.896 1.00 0.00 H new ATOM 0 HG23 ILE N 8 12.663 -0.480 -5.233 1.00 0.00 H new ATOM 0 HD11 ILE N 8 9.220 0.778 -3.322 1.00 0.00 H new ATOM 0 HD12 ILE N 8 10.490 1.970 -2.955 1.00 0.00 H new ATOM 0 HD13 ILE N 8 10.428 1.201 -4.558 1.00 0.00 H new ATOM 164 N LYS N 9 15.466 0.546 -2.077 1.00 0.00 N ATOM 165 CA LYS N 9 16.855 0.970 -2.186 1.00 0.00 C ATOM 166 C LYS N 9 17.765 -0.122 -1.649 1.00 0.00 C ATOM 167 O LYS N 9 18.786 -0.456 -2.250 1.00 0.00 O ATOM 168 CB LYS N 9 17.066 2.270 -1.407 1.00 0.00 C ATOM 169 CG LYS N 9 17.151 1.975 0.094 1.00 0.00 C ATOM 170 CD LYS N 9 17.068 3.286 0.883 1.00 0.00 C ATOM 171 CE LYS N 9 15.706 3.956 0.658 1.00 0.00 C ATOM 172 NZ LYS N 9 15.265 4.618 1.918 1.00 0.00 N ATOM 0 H LYS N 9 14.917 1.044 -1.376 1.00 0.00 H new ATOM 0 HA LYS N 9 17.097 1.149 -3.233 1.00 0.00 H new ATOM 0 HB2 LYS N 9 17.980 2.760 -1.742 1.00 0.00 H new ATOM 0 HB3 LYS N 9 16.245 2.959 -1.604 1.00 0.00 H new ATOM 0 HG2 LYS N 9 16.340 1.309 0.390 1.00 0.00 H new ATOM 0 HG3 LYS N 9 18.085 1.461 0.321 1.00 0.00 H new ATOM 0 HD2 LYS N 9 17.213 3.089 1.945 1.00 0.00 H new ATOM 0 HD3 LYS N 9 17.868 3.958 0.571 1.00 0.00 H new ATOM 0 HE2 LYS N 9 15.778 4.689 -0.145 1.00 0.00 H new ATOM 0 HE3 LYS N 9 14.970 3.214 0.347 1.00 0.00 H new ATOM 0 HZ1 LYS N 9 14.238 4.501 2.031 1.00 0.00 H new ATOM 0 HZ2 LYS N 9 15.754 4.185 2.727 1.00 0.00 H new ATOM 0 HZ3 LYS N 9 15.495 5.631 1.877 1.00 0.00 H new ATOM 186 N ASP N 10 17.368 -0.680 -0.519 1.00 0.00 N ATOM 187 CA ASP N 10 18.130 -1.753 0.104 1.00 0.00 C ATOM 188 C ASP N 10 18.253 -2.936 -0.852 1.00 0.00 C ATOM 189 O ASP N 10 19.181 -3.732 -0.750 1.00 0.00 O ATOM 190 CB ASP N 10 17.446 -2.203 1.396 1.00 0.00 C ATOM 191 CG ASP N 10 18.397 -3.071 2.213 1.00 0.00 C ATOM 192 OD1 ASP N 10 19.160 -2.515 2.985 1.00 0.00 O ATOM 193 OD2 ASP N 10 18.347 -4.280 2.056 1.00 0.00 O ATOM 0 H ASP N 10 16.524 -0.410 -0.013 1.00 0.00 H new ATOM 0 HA ASP N 10 19.127 -1.380 0.339 1.00 0.00 H new ATOM 0 HB2 ASP N 10 17.142 -1.333 1.979 1.00 0.00 H new ATOM 0 HB3 ASP N 10 16.540 -2.762 1.162 1.00 0.00 H new ATOM 198 N PHE N 11 17.294 -3.054 -1.766 1.00 0.00 N ATOM 199 CA PHE N 11 17.293 -4.155 -2.726 1.00 0.00 C ATOM 200 C PHE N 11 18.497 -4.076 -3.676 1.00 0.00 C ATOM 201 O PHE N 11 19.236 -5.049 -3.821 1.00 0.00 O ATOM 202 CB PHE N 11 15.971 -4.131 -3.509 1.00 0.00 C ATOM 203 CG PHE N 11 16.115 -4.808 -4.854 1.00 0.00 C ATOM 204 CD1 PHE N 11 16.875 -5.976 -4.980 1.00 0.00 C ATOM 205 CD2 PHE N 11 15.473 -4.267 -5.975 1.00 0.00 C ATOM 206 CE1 PHE N 11 16.996 -6.600 -6.227 1.00 0.00 C ATOM 207 CE2 PHE N 11 15.592 -4.891 -7.220 1.00 0.00 C ATOM 208 CZ PHE N 11 16.354 -6.058 -7.347 1.00 0.00 C ATOM 0 H PHE N 11 16.512 -2.406 -1.863 1.00 0.00 H new ATOM 0 HA PHE N 11 17.380 -5.097 -2.185 1.00 0.00 H new ATOM 0 HB2 PHE N 11 15.194 -4.630 -2.930 1.00 0.00 H new ATOM 0 HB3 PHE N 11 15.649 -3.099 -3.652 1.00 0.00 H new ATOM 0 HD1 PHE N 11 17.368 -6.396 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE N 11 14.885 -3.366 -5.877 1.00 0.00 H new ATOM 0 HE1 PHE N 11 17.585 -7.500 -6.325 1.00 0.00 H new ATOM 0 HE2 PHE N 11 15.096 -4.473 -8.084 1.00 0.00 H new ATOM 0 HZ PHE N 11 16.447 -6.540 -8.309 1.00 0.00 H new ATOM 218 N LEU N 12 18.689 -2.930 -4.328 1.00 0.00 N ATOM 219 CA LEU N 12 19.800 -2.775 -5.261 1.00 0.00 C ATOM 220 C LEU N 12 21.144 -2.783 -4.543 1.00 0.00 C ATOM 221 O LEU N 12 22.160 -3.172 -5.119 1.00 0.00 O ATOM 222 CB LEU N 12 19.661 -1.458 -6.015 1.00 0.00 C ATOM 223 CG LEU N 12 18.295 -1.368 -6.701 1.00 0.00 C ATOM 224 CD1 LEU N 12 18.010 -2.651 -7.488 1.00 0.00 C ATOM 225 CD2 LEU N 12 17.192 -1.147 -5.664 1.00 0.00 C ATOM 0 H LEU N 12 18.097 -2.106 -4.228 1.00 0.00 H new ATOM 0 HA LEU N 12 19.767 -3.618 -5.951 1.00 0.00 H new ATOM 0 HB2 LEU N 12 19.782 -0.623 -5.324 1.00 0.00 H new ATOM 0 HB3 LEU N 12 20.453 -1.374 -6.759 1.00 0.00 H new ATOM 0 HG LEU N 12 18.312 -0.523 -7.389 1.00 0.00 H new ATOM 0 HD11 LEU N 12 17.036 -2.573 -7.970 1.00 0.00 H new ATOM 0 HD12 LEU N 12 18.780 -2.791 -8.246 1.00 0.00 H new ATOM 0 HD13 LEU N 12 18.011 -3.503 -6.808 1.00 0.00 H new ATOM 0 HD21 LEU N 12 16.227 -1.085 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU N 12 17.182 -1.980 -4.961 1.00 0.00 H new ATOM 0 HD23 LEU N 12 17.380 -0.219 -5.125 1.00 0.00 H new ATOM 237 N ARG N 13 21.147 -2.348 -3.292 1.00 0.00 N ATOM 238 CA ARG N 13 22.376 -2.305 -2.508 1.00 0.00 C ATOM 239 C ARG N 13 22.204 -3.161 -1.268 1.00 0.00 C ATOM 240 O ARG N 13 22.894 -2.967 -0.267 1.00 0.00 O ATOM 241 CB ARG N 13 22.695 -0.855 -2.109 1.00 0.00 C ATOM 242 CG ARG N 13 24.172 -0.544 -2.380 1.00 0.00 C ATOM 243 CD ARG N 13 25.055 -1.371 -1.441 1.00 0.00 C ATOM 244 NE ARG N 13 24.640 -1.183 -0.056 1.00 0.00 N ATOM 245 CZ ARG N 13 25.041 -2.015 0.899 1.00 0.00 C ATOM 246 NH1 ARG N 13 25.815 -3.023 0.603 1.00 0.00 N ATOM 247 NH2 ARG N 13 24.660 -1.824 2.132 1.00 0.00 N ATOM 0 H ARG N 13 20.317 -2.021 -2.798 1.00 0.00 H new ATOM 0 HA ARG N 13 23.203 -2.691 -3.104 1.00 0.00 H new ATOM 0 HB2 ARG N 13 22.062 -0.168 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG N 13 22.472 -0.703 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG N 13 24.417 -0.770 -3.418 1.00 0.00 H new ATOM 0 HG3 ARG N 13 24.363 0.519 -2.232 1.00 0.00 H new ATOM 0 HD2 ARG N 13 24.991 -2.426 -1.706 1.00 0.00 H new ATOM 0 HD3 ARG N 13 26.098 -1.076 -1.558 1.00 0.00 H new ATOM 0 HE ARG N 13 24.032 -0.400 0.184 1.00 0.00 H new ATOM 0 HH11 ARG N 13 26.112 -3.172 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG N 13 26.123 -3.662 1.336 1.00 0.00 H new ATOM 0 HH21 ARG N 13 24.054 -1.036 2.362 1.00 0.00 H new ATOM 0 HH22 ARG N 13 24.968 -2.463 2.866 1.00 0.00 H new