USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -0.145 K(o=-0.14,f=-2.4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -7.365 4.952 -3.501 1.00 0.00 N ATOM 68 CA PRO A 5 -6.830 4.321 -4.740 1.00 0.00 C ATOM 69 C PRO A 5 -5.323 4.526 -4.859 1.00 0.00 C ATOM 70 O PRO A 5 -4.647 4.774 -3.883 1.00 0.00 O ATOM 71 CB PRO A 5 -7.558 5.053 -5.867 1.00 0.00 C ATOM 72 CG PRO A 5 -7.937 6.384 -5.305 1.00 0.00 C ATOM 73 CD PRO A 5 -8.062 6.216 -3.787 1.00 0.00 C ATOM 0 HA PRO A 5 -6.989 3.243 -4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.915 5.165 -6.740 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.439 4.498 -6.189 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.183 7.133 -5.548 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.879 6.728 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.605 7.051 -3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.106 6.173 -3.476 1.00 0.00 H new ATOM 81 N GLU A 6 -4.793 4.423 -6.043 1.00 0.00 N ATOM 82 CA GLU A 6 -3.331 4.618 -6.221 1.00 0.00 C ATOM 83 C GLU A 6 -2.952 6.032 -5.778 1.00 0.00 C ATOM 84 O GLU A 6 -2.401 6.812 -6.530 1.00 0.00 O ATOM 85 CB GLU A 6 -2.949 4.404 -7.689 1.00 0.00 C ATOM 86 CG GLU A 6 -3.568 5.505 -8.555 1.00 0.00 C ATOM 87 CD GLU A 6 -2.461 6.246 -9.309 1.00 0.00 C ATOM 88 OE1 GLU A 6 -1.622 6.842 -8.654 1.00 0.00 O ATOM 89 OE2 GLU A 6 -2.472 6.205 -10.528 1.00 0.00 O ATOM 0 H GLU A 6 -5.310 4.212 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.791 3.893 -5.612 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.864 4.412 -7.796 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.296 3.427 -8.025 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.276 5.072 -9.261 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.127 6.202 -7.931 1.00 0.00 H new ATOM 96 N ASN A 7 -3.242 6.358 -4.550 1.00 0.00 N ATOM 97 CA ASN A 7 -2.908 7.700 -4.023 1.00 0.00 C ATOM 98 C ASN A 7 -2.925 7.642 -2.497 1.00 0.00 C ATOM 99 O ASN A 7 -3.315 8.576 -1.824 1.00 0.00 O ATOM 100 CB ASN A 7 -3.926 8.723 -4.530 1.00 0.00 C ATOM 101 CG ASN A 7 -3.390 10.130 -4.326 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.268 10.320 -3.901 1.00 0.00 O ATOM 103 ND2 ASN A 7 -4.162 11.130 -4.620 1.00 0.00 N ATOM 0 H ASN A 7 -3.703 5.739 -3.883 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.918 8.003 -4.365 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.131 8.552 -5.587 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.870 8.604 -3.999 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.828 12.086 -4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.103 10.961 -4.976 1.00 0.00 H new ATOM 110 N TYR A 8 -2.500 6.538 -1.959 1.00 0.00 N ATOM 111 CA TYR A 8 -2.473 6.370 -0.479 1.00 0.00 C ATOM 112 C TYR A 8 -1.515 5.228 -0.134 1.00 0.00 C ATOM 113 O TYR A 8 -0.350 5.442 0.141 1.00 0.00 O ATOM 114 CB TYR A 8 -3.878 6.027 0.021 1.00 0.00 C ATOM 115 CG TYR A 8 -3.899 6.052 1.530 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.758 7.266 2.210 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.059 4.860 2.247 1.00 0.00 C ATOM 118 CE1 TYR A 8 -3.778 7.290 3.609 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.080 4.884 3.647 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.938 6.099 4.328 1.00 0.00 C ATOM 121 OH TYR A 8 -3.960 6.124 5.708 1.00 0.00 O ATOM 0 H TYR A 8 -2.165 5.732 -2.487 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.139 7.293 -0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.600 6.741 -0.375 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.173 5.042 -0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.634 8.184 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.166 3.923 1.721 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -3.670 8.227 4.134 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.206 3.966 4.201 1.00 0.00 H new ATOM 0 HH TYR A 8 -4.080 5.213 6.050 1.00 0.00 H new ATOM 131 N PHE A 9 -1.993 4.013 -0.166 1.00 0.00 N ATOM 132 CA PHE A 9 -1.106 2.855 0.138 1.00 0.00 C ATOM 133 C PHE A 9 -0.583 2.283 -1.174 1.00 0.00 C ATOM 134 O PHE A 9 -0.678 2.902 -2.215 1.00 0.00 O ATOM 135 CB PHE A 9 -1.891 1.777 0.896 1.00 0.00 C ATOM 136 CG PHE A 9 -2.614 0.882 -0.084 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.187 1.427 -1.238 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.718 -0.495 0.166 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.863 0.601 -2.142 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.395 -1.322 -0.740 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.968 -0.773 -1.893 1.00 0.00 C ATOM 0 H PHE A 9 -2.959 3.773 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.273 3.183 0.760 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.212 1.185 1.510 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.607 2.244 1.572 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.107 2.487 -1.431 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.276 -0.917 1.057 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.304 1.023 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.475 -2.382 -0.549 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.491 -1.409 -2.591 1.00 0.00 H new ATOM 151 N SER A 10 -0.031 1.109 -1.137 1.00 0.00 N ATOM 152 CA SER A 10 0.500 0.503 -2.388 1.00 0.00 C ATOM 153 C SER A 10 -0.658 -0.082 -3.197 1.00 0.00 C ATOM 154 O SER A 10 -1.212 -1.107 -2.854 1.00 0.00 O ATOM 155 CB SER A 10 1.488 -0.608 -2.035 1.00 0.00 C ATOM 156 OG SER A 10 2.568 -0.056 -1.294 1.00 0.00 O ATOM 0 H SER A 10 0.077 0.541 -0.297 1.00 0.00 H new ATOM 0 HA SER A 10 1.008 1.266 -2.978 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.990 -1.382 -1.452 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.860 -1.083 -2.943 1.00 0.00 H new ATOM 0 HG SER A 10 3.203 -0.766 -1.064 1.00 0.00 H new ATOM 162 N GLU A 11 -1.031 0.560 -4.270 1.00 0.00 N ATOM 163 CA GLU A 11 -2.149 0.039 -5.091 1.00 0.00 C ATOM 164 C GLU A 11 -1.629 -1.108 -5.953 1.00 0.00 C ATOM 165 O GLU A 11 -1.946 -1.238 -7.117 1.00 0.00 O ATOM 166 CB GLU A 11 -2.714 1.166 -5.962 1.00 0.00 C ATOM 167 CG GLU A 11 -3.647 0.605 -7.041 1.00 0.00 C ATOM 168 CD GLU A 11 -4.291 -0.693 -6.549 1.00 0.00 C ATOM 169 OE1 GLU A 11 -4.846 -0.680 -5.463 1.00 0.00 O ATOM 170 OE2 GLU A 11 -4.223 -1.676 -7.270 1.00 0.00 O ATOM 0 H GLU A 11 -0.607 1.423 -4.610 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.951 -0.331 -4.452 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.257 1.876 -5.338 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.897 1.714 -6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.419 1.336 -7.282 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.087 0.419 -7.957 1.00 0.00 H new ATOM 177 N ARG A 12 -0.838 -1.955 -5.361 1.00 0.00 N ATOM 178 CA ARG A 12 -0.289 -3.117 -6.090 1.00 0.00 C ATOM 179 C ARG A 12 -0.415 -4.350 -5.198 1.00 0.00 C ATOM 180 O ARG A 12 -0.705 -4.245 -4.022 1.00 0.00 O ATOM 181 CB ARG A 12 1.191 -2.897 -6.445 1.00 0.00 C ATOM 182 CG ARG A 12 1.660 -1.504 -6.009 1.00 0.00 C ATOM 183 CD ARG A 12 1.272 -0.475 -7.073 1.00 0.00 C ATOM 184 NE ARG A 12 2.243 -0.538 -8.203 1.00 0.00 N ATOM 185 CZ ARG A 12 2.570 0.549 -8.848 1.00 0.00 C ATOM 186 NH1 ARG A 12 2.855 1.639 -8.191 1.00 0.00 N ATOM 187 NH2 ARG A 12 2.612 0.545 -10.152 1.00 0.00 N ATOM 0 H ARG A 12 -0.547 -1.886 -4.386 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.846 -3.251 -7.017 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.802 -3.658 -5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.332 -3.012 -7.520 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.209 -1.240 -5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.740 -1.502 -5.864 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.263 -0.673 -7.435 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.265 0.526 -6.641 1.00 0.00 H new ATOM 0 HE ARG A 12 2.653 -1.432 -8.473 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.823 1.643 -7.172 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.110 2.487 -8.697 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.389 -0.307 -10.667 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.867 1.394 -10.657 1.00 0.00 H new