USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 92 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 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -33:sc= 1.06 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -155:sc= -1.29 (180deg=-3.07!) USER MOD Single : A 65 MET CE :methyl -116:sc= -1.87 (180deg=-5.63!) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N ALA A 58 3.490 6.283 -6.908 1.00 0.00 N ATOM 40 CA ALA A 58 4.264 5.048 -6.871 1.00 0.00 C ATOM 41 C ALA A 58 4.496 4.589 -5.436 1.00 0.00 C ATOM 42 O ALA A 58 4.197 3.448 -5.083 1.00 0.00 O ATOM 43 CB ALA A 58 5.592 5.237 -7.588 1.00 0.00 C ATOM 0 HA ALA A 58 3.693 4.274 -7.384 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.160 4.307 -7.553 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.409 5.511 -8.627 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.160 6.028 -7.099 1.00 0.00 H new ATOM 49 N SER A 59 5.031 5.484 -4.613 1.00 0.00 N ATOM 50 CA SER A 59 5.303 5.170 -3.215 1.00 0.00 C ATOM 51 C SER A 59 4.020 4.795 -2.481 1.00 0.00 C ATOM 52 O SER A 59 4.037 3.986 -1.554 1.00 0.00 O ATOM 53 CB SER A 59 5.970 6.361 -2.523 1.00 0.00 C ATOM 54 OG SER A 59 7.240 6.634 -3.090 1.00 0.00 O ATOM 0 H SER A 59 5.285 6.432 -4.889 1.00 0.00 H new ATOM 0 HA SER A 59 5.979 4.316 -3.186 1.00 0.00 H new ATOM 0 HB2 SER A 59 5.332 7.241 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.080 6.152 -1.459 1.00 0.00 H new ATOM 0 HG SER A 59 7.645 7.400 -2.632 1.00 0.00 H new ATOM 60 N ALA A 60 2.908 5.389 -2.903 1.00 0.00 N ATOM 61 CA ALA A 60 1.616 5.118 -2.286 1.00 0.00 C ATOM 62 C ALA A 60 1.080 3.755 -2.711 1.00 0.00 C ATOM 63 O ALA A 60 0.573 2.992 -1.889 1.00 0.00 O ATOM 64 CB ALA A 60 0.621 6.212 -2.643 1.00 0.00 C ATOM 0 H ALA A 60 2.877 6.061 -3.670 1.00 0.00 H new ATOM 0 HA ALA A 60 1.753 5.105 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.340 5.997 -2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 60 0.992 7.172 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 60 0.497 6.252 -3.725 1.00 0.00 H new ATOM 70 N PHE A 61 1.197 3.454 -4.001 1.00 0.00 N ATOM 71 CA PHE A 61 0.725 2.181 -4.534 1.00 0.00 C ATOM 72 C PHE A 61 1.447 1.015 -3.872 1.00 0.00 C ATOM 73 O PHE A 61 0.876 -0.061 -3.693 1.00 0.00 O ATOM 74 CB PHE A 61 0.928 2.131 -6.047 1.00 0.00 C ATOM 75 CG PHE A 61 0.414 0.870 -6.684 1.00 0.00 C ATOM 76 CD1 PHE A 61 -0.783 0.306 -6.271 1.00 0.00 C ATOM 77 CD2 PHE A 61 1.128 0.251 -7.697 1.00 0.00 C ATOM 78 CE1 PHE A 61 -1.257 -0.853 -6.857 1.00 0.00 C ATOM 79 CE2 PHE A 61 0.659 -0.908 -8.286 1.00 0.00 C ATOM 80 CZ PHE A 61 -0.535 -1.461 -7.865 1.00 0.00 C ATOM 0 H PHE A 61 1.614 4.074 -4.696 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.340 2.096 -4.316 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.428 2.987 -6.500 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.991 2.231 -6.266 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -1.352 0.777 -5.483 1.00 0.00 H new ATOM 0 HD2 PHE A 61 2.062 0.679 -8.030 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -2.191 -1.283 -6.527 1.00 0.00 H new ATOM 0 HE2 PHE A 61 1.225 -1.381 -9.075 1.00 0.00 H new ATOM 0 HZ PHE A 61 -0.903 -2.367 -8.323 1.00 0.00 H new ATOM 90 N THR A 62 2.702 1.239 -3.503 1.00 0.00 N ATOM 91 CA THR A 62 3.499 0.209 -2.850 1.00 0.00 C ATOM 92 C THR A 62 3.210 0.163 -1.350 1.00 0.00 C ATOM 93 O THR A 62 3.853 -0.580 -0.610 1.00 0.00 O ATOM 94 CB THR A 62 4.989 0.461 -3.087 1.00 0.00 C ATOM 95 OG1 THR A 62 5.773 -0.531 -2.446 1.00 0.00 O ATOM 96 CG2 THR A 62 5.455 1.810 -2.584 1.00 0.00 C ATOM 0 H THR A 62 3.189 2.124 -3.645 1.00 0.00 H new ATOM 0 HA THR A 62 3.227 -0.754 -3.283 1.00 0.00 H new ATOM 0 HB THR A 62 5.119 0.430 -4.169 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.331 -0.813 -1.618 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.520 1.924 -2.783 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.903 2.599 -3.095 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.277 1.879 -1.511 1.00 0.00 H new ATOM 104 N LYS A 63 2.238 0.960 -0.906 1.00 0.00 N ATOM 105 CA LYS A 63 1.870 1.002 0.504 1.00 0.00 C ATOM 106 C LYS A 63 0.422 0.565 0.699 1.00 0.00 C ATOM 107 O LYS A 63 0.135 -0.329 1.495 1.00 0.00 O ATOM 108 CB LYS A 63 2.072 2.412 1.064 1.00 0.00 C ATOM 109 CG LYS A 63 2.982 2.458 2.280 1.00 0.00 C ATOM 110 CD LYS A 63 2.203 2.240 3.567 1.00 0.00 C ATOM 111 CE LYS A 63 3.021 1.469 4.590 1.00 0.00 C ATOM 112 NZ LYS A 63 2.244 1.192 5.829 1.00 0.00 N ATOM 0 H LYS A 63 1.694 1.583 -1.503 1.00 0.00 H new ATOM 0 HA LYS A 63 2.515 0.310 1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 63 2.490 3.048 0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.102 2.831 1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.754 1.694 2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.490 3.422 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.911 3.204 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 63 1.284 1.696 3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 63 3.355 0.528 4.153 1.00 0.00 H new ATOM 0 HE3 LYS A 63 3.916 2.038 4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.838 0.665 6.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.947 2.090 6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.403 0.627 5.593 1.00 0.00 H new ATOM 126 N LYS A 64 -0.487 1.202 -0.033 1.00 0.00 N ATOM 127 CA LYS A 64 -1.902 0.882 0.055 1.00 0.00 C ATOM 128 C LYS A 64 -2.147 -0.592 -0.248 1.00 0.00 C ATOM 129 O LYS A 64 -2.973 -1.239 0.395 1.00 0.00 O ATOM 130 CB LYS A 64 -2.695 1.758 -0.914 1.00 0.00 C ATOM 131 CG LYS A 64 -2.385 1.484 -2.377 1.00 0.00 C ATOM 132 CD LYS A 64 -3.247 2.333 -3.297 1.00 0.00 C ATOM 133 CE LYS A 64 -2.630 3.702 -3.532 1.00 0.00 C ATOM 134 NZ LYS A 64 -2.621 4.528 -2.293 1.00 0.00 N ATOM 0 H LYS A 64 -0.264 1.945 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 64 -2.237 1.080 1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -3.760 1.603 -0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -2.486 2.806 -0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -1.332 1.689 -2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -2.550 0.429 -2.594 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -3.375 1.822 -4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -4.240 2.450 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.609 3.582 -3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -3.187 4.222 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.605 5.536 -2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.475 4.325 -1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -1.777 4.300 -1.730 1.00 0.00 H new ATOM 148 N MET A 65 -1.420 -1.119 -1.228 1.00 0.00 N ATOM 149 CA MET A 65 -1.556 -2.520 -1.609 1.00 0.00 C ATOM 150 C MET A 65 -1.223 -3.426 -0.432 1.00 0.00 C ATOM 151 O MET A 65 -1.994 -4.322 -0.087 1.00 0.00 O ATOM 152 CB MET A 65 -0.644 -2.839 -2.793 1.00 0.00 C ATOM 153 CG MET A 65 -0.717 -4.288 -3.247 1.00 0.00 C ATOM 154 SD MET A 65 0.492 -5.337 -2.419 1.00 0.00 S ATOM 155 CE MET A 65 -0.583 -6.399 -1.457 1.00 0.00 C ATOM 0 H MET A 65 -0.732 -0.598 -1.772 1.00 0.00 H new ATOM 0 HA MET A 65 -2.590 -2.698 -1.904 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.909 -2.192 -3.629 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.385 -2.604 -2.521 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.718 -4.674 -3.057 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.556 -4.336 -4.324 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.404 -6.232 -0.395 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.623 -6.171 -1.690 1.00 0.00 H new ATOM 0 HE3 MET A 65 -0.377 -7.441 -1.700 1.00 0.00 H new ATOM 165 N VAL A 66 -0.077 -3.175 0.194 1.00 0.00 N ATOM 166 CA VAL A 66 0.346 -3.959 1.348 1.00 0.00 C ATOM 167 C VAL A 66 -0.693 -3.852 2.455 1.00 0.00 C ATOM 168 O VAL A 66 -0.920 -4.797 3.210 1.00 0.00 O ATOM 169 CB VAL A 66 1.710 -3.492 1.899 1.00 0.00 C ATOM 170 CG1 VAL A 66 2.354 -4.591 2.730 1.00 0.00 C ATOM 171 CG2 VAL A 66 2.634 -3.060 0.770 1.00 0.00 C ATOM 0 H VAL A 66 0.573 -2.437 -0.078 1.00 0.00 H new ATOM 0 HA VAL A 66 0.447 -4.992 1.016 1.00 0.00 H new ATOM 0 HB VAL A 66 1.539 -2.629 2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 66 3.315 -4.244 3.110 1.00 0.00 H new ATOM 0 HG12 VAL A 66 1.703 -4.844 3.567 1.00 0.00 H new ATOM 0 HG13 VAL A 66 2.507 -5.474 2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 66 3.588 -2.735 1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 66 2.799 -3.899 0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 66 2.178 -2.236 0.222 1.00 0.00 H new ATOM 181 N GLU A 67 -1.326 -2.687 2.532 1.00 0.00 N ATOM 182 CA GLU A 67 -2.353 -2.431 3.529 1.00 0.00 C ATOM 183 C GLU A 67 -3.682 -3.049 3.102 1.00 0.00 C ATOM 184 O GLU A 67 -4.523 -3.375 3.940 1.00 0.00 O ATOM 185 CB GLU A 67 -2.516 -0.923 3.734 1.00 0.00 C ATOM 186 CG GLU A 67 -3.634 -0.551 4.694 1.00 0.00 C ATOM 187 CD GLU A 67 -3.385 0.770 5.395 1.00 0.00 C ATOM 188 OE1 GLU A 67 -2.760 0.761 6.476 1.00 0.00 O ATOM 189 OE2 GLU A 67 -3.815 1.815 4.862 1.00 0.00 O ATOM 0 H GLU A 67 -1.142 -1.900 1.909 1.00 0.00 H new ATOM 0 HA GLU A 67 -2.047 -2.889 4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -1.578 -0.513 4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -2.707 -0.453 2.769 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -4.575 -0.496 4.146 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -3.745 -1.338 5.439 1.00 0.00 H new ATOM 196 N ASN A 68 -3.867 -3.206 1.792 1.00 0.00 N ATOM 197 CA ASN A 68 -5.094 -3.785 1.258 1.00 0.00 C ATOM 198 C ASN A 68 -5.337 -5.177 1.835 1.00 0.00 C ATOM 199 O ASN A 68 -6.481 -5.610 1.976 1.00 0.00 O ATOM 200 CB ASN A 68 -5.026 -3.855 -0.270 1.00 0.00 C ATOM 201 CG ASN A 68 -6.264 -3.279 -0.930 1.00 0.00 C ATOM 202 OD1 ASN A 68 -7.221 -3.998 -1.216 1.00 0.00 O ATOM 203 ND2 ASN A 68 -6.249 -1.974 -1.176 1.00 0.00 N ATOM 0 H ASN A 68 -3.183 -2.940 1.084 1.00 0.00 H new ATOM 0 HA ASN A 68 -5.926 -3.143 1.548 1.00 0.00 H new ATOM 0 HB2 ASN A 68 -4.147 -3.313 -0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 68 -4.903 -4.893 -0.578 1.00 0.00 H new ATOM 0 HD21 ASN A 68 -7.053 -1.529 -1.619 1.00 0.00 H new ATOM 0 HD22 ASN A 68 -5.434 -1.416 -0.922 1.00 0.00 H new ATOM 210 N ALA A 69 -4.255 -5.873 2.166 1.00 0.00 N ATOM 211 CA ALA A 69 -4.351 -7.215 2.728 1.00 0.00 C ATOM 212 C ALA A 69 -3.233 -7.471 3.732 1.00 0.00 C ATOM 213 O ALA A 69 -2.703 -8.579 3.817 1.00 0.00 O ATOM 214 CB ALA A 69 -4.316 -8.255 1.619 1.00 0.00 C ATOM 0 H ALA A 69 -3.301 -5.530 2.055 1.00 0.00 H new ATOM 0 HA ALA A 69 -5.302 -7.294 3.255 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -4.388 -9.252 2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -5.154 -8.092 0.941 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -3.380 -8.167 1.067 1.00 0.00 H new