USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 85 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: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 7 CYS SG : rot 82:sc= 0.233 USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0237 (180deg=-0.262) USER MOD Single : A 13 SER OG : rot 76:sc= 0.0303 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.164 26.576 25.573 1.00 0.00 N ATOM 23 CA ASN A 3 46.782 25.255 25.757 1.00 0.00 C ATOM 24 C ASN A 3 46.025 24.231 24.899 1.00 0.00 C ATOM 25 O ASN A 3 44.795 24.165 24.973 1.00 0.00 O ATOM 26 CB ASN A 3 46.807 24.888 27.257 1.00 0.00 C ATOM 27 CG ASN A 3 48.005 24.024 27.597 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.356 23.096 26.887 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.697 24.327 28.670 1.00 0.00 N ATOM 0 HA ASN A 3 47.820 25.262 25.425 1.00 0.00 H new ATOM 0 HB2 ASN A 3 46.832 25.799 27.855 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.890 24.360 27.519 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.528 23.787 28.910 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.404 25.103 29.264 1.00 0.00 H new ATOM 36 N LEU A 4 46.730 23.434 24.084 1.00 0.00 N ATOM 37 CA LEU A 4 46.119 22.457 23.167 1.00 0.00 C ATOM 38 C LEU A 4 45.146 21.475 23.839 1.00 0.00 C ATOM 39 O LEU A 4 44.077 21.237 23.282 1.00 0.00 O ATOM 40 CB LEU A 4 47.197 21.715 22.348 1.00 0.00 C ATOM 41 CG LEU A 4 46.633 21.069 21.063 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.360 22.114 19.974 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.615 20.046 20.497 1.00 0.00 C ATOM 0 H LEU A 4 47.749 23.448 24.041 1.00 0.00 H new ATOM 0 HA LEU A 4 45.502 23.043 22.486 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.989 22.415 22.080 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.651 20.942 22.969 1.00 0.00 H new ATOM 0 HG LEU A 4 45.697 20.585 21.344 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.964 21.620 19.087 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.633 22.839 20.340 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.288 22.626 19.721 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.198 19.603 19.592 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.557 20.539 20.258 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.792 19.264 21.236 1.00 0.00 H new ATOM 55 N SER A 5 45.493 20.930 25.010 1.00 0.00 N ATOM 56 CA SER A 5 44.641 20.004 25.757 1.00 0.00 C ATOM 57 C SER A 5 43.296 20.655 26.088 1.00 0.00 C ATOM 58 O SER A 5 42.260 20.168 25.639 1.00 0.00 O ATOM 59 CB SER A 5 45.336 19.491 27.025 1.00 0.00 C ATOM 60 OG SER A 5 45.869 20.575 27.765 1.00 0.00 O ATOM 0 H SER A 5 46.383 21.123 25.469 1.00 0.00 H new ATOM 0 HA SER A 5 44.454 19.139 25.121 1.00 0.00 H new ATOM 0 HB2 SER A 5 44.626 18.937 27.639 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.133 18.798 26.756 1.00 0.00 H new ATOM 0 HG SER A 5 46.308 20.235 28.572 1.00 0.00 H new ATOM 66 N THR A 6 43.300 21.785 26.804 1.00 0.00 N ATOM 67 CA THR A 6 42.095 22.531 27.176 1.00 0.00 C ATOM 68 C THR A 6 41.278 22.960 25.951 1.00 0.00 C ATOM 69 O THR A 6 40.056 22.838 25.956 1.00 0.00 O ATOM 70 CB THR A 6 42.430 23.771 28.025 1.00 0.00 C ATOM 71 OG1 THR A 6 43.582 23.572 28.813 1.00 0.00 O ATOM 72 CG2 THR A 6 41.293 24.112 28.985 1.00 0.00 C ATOM 0 H THR A 6 44.159 22.214 27.148 1.00 0.00 H new ATOM 0 HA THR A 6 41.492 21.846 27.772 1.00 0.00 H new ATOM 0 HB THR A 6 42.593 24.580 27.313 1.00 0.00 H new ATOM 0 HG1 THR A 6 43.764 24.380 29.336 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.562 24.992 29.569 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.386 24.317 28.416 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.118 23.271 29.656 1.00 0.00 H new ATOM 80 N CYS A 7 41.924 23.417 24.870 1.00 0.00 N ATOM 81 CA CYS A 7 41.241 23.806 23.628 1.00 0.00 C ATOM 82 C CYS A 7 40.582 22.622 22.889 1.00 0.00 C ATOM 83 O CYS A 7 39.388 22.686 22.586 1.00 0.00 O ATOM 84 CB CYS A 7 42.217 24.574 22.725 1.00 0.00 C ATOM 85 SG CYS A 7 42.808 26.141 23.423 1.00 0.00 S ATOM 0 H CYS A 7 42.937 23.528 24.832 1.00 0.00 H new ATOM 0 HA CYS A 7 40.413 24.460 23.901 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.076 23.937 22.514 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.729 24.776 21.772 1.00 0.00 H new ATOM 0 HG CYS A 7 43.789 25.908 24.244 1.00 0.00 H new ATOM 90 N VAL A 8 41.339 21.556 22.578 1.00 0.00 N ATOM 91 CA VAL A 8 40.837 20.373 21.862 1.00 0.00 C ATOM 92 C VAL A 8 39.835 19.585 22.704 1.00 0.00 C ATOM 93 O VAL A 8 38.745 19.308 22.211 1.00 0.00 O ATOM 94 CB VAL A 8 41.962 19.489 21.290 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.401 18.286 20.514 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.820 20.290 20.295 1.00 0.00 C ATOM 0 H VAL A 8 42.328 21.492 22.820 1.00 0.00 H new ATOM 0 HA VAL A 8 40.295 20.745 20.993 1.00 0.00 H new ATOM 0 HB VAL A 8 42.549 19.148 22.143 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.225 17.687 20.126 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.791 17.676 21.180 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.789 18.641 19.685 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.610 19.652 19.900 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.194 20.642 19.475 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.265 21.145 20.804 1.00 0.00 H new ATOM 106 N LEU A 9 40.143 19.238 23.965 1.00 0.00 N ATOM 107 CA LEU A 9 39.171 18.537 24.820 1.00 0.00 C ATOM 108 C LEU A 9 37.950 19.440 25.046 1.00 0.00 C ATOM 109 O LEU A 9 36.828 18.952 25.110 1.00 0.00 O ATOM 110 CB LEU A 9 39.767 18.034 26.142 1.00 0.00 C ATOM 111 CG LEU A 9 40.544 16.709 26.037 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.922 16.864 25.396 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.746 16.117 27.432 1.00 0.00 C ATOM 0 H LEU A 9 41.042 19.427 24.409 1.00 0.00 H new ATOM 0 HA LEU A 9 38.860 17.633 24.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.434 18.800 26.538 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.960 17.910 26.864 1.00 0.00 H new ATOM 0 HG LEU A 9 39.944 16.058 25.401 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.415 15.893 25.353 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.811 17.259 24.386 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.525 17.551 25.990 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.296 15.179 27.353 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.310 16.818 28.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.776 15.931 27.892 1.00 0.00 H new ATOM 125 N GLY A 10 38.144 20.765 25.087 1.00 0.00 N ATOM 126 CA GLY A 10 37.053 21.735 25.234 1.00 0.00 C ATOM 127 C GLY A 10 36.126 21.619 24.019 1.00 0.00 C ATOM 128 O GLY A 10 34.909 21.569 24.184 1.00 0.00 O ATOM 0 H GLY A 10 39.066 21.195 25.019 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.498 21.543 26.152 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.454 22.746 25.309 1.00 0.00 H new ATOM 132 N LYS A 11 36.691 21.555 22.797 1.00 0.00 N ATOM 133 CA LYS A 11 35.941 21.387 21.542 1.00 0.00 C ATOM 134 C LYS A 11 35.276 20.006 21.478 1.00 0.00 C ATOM 135 O LYS A 11 34.135 19.938 21.034 1.00 0.00 O ATOM 136 CB LYS A 11 36.828 21.622 20.315 1.00 0.00 C ATOM 137 CG LYS A 11 37.144 23.108 20.101 1.00 0.00 C ATOM 138 CD LYS A 11 35.952 23.900 19.532 1.00 0.00 C ATOM 139 CE LYS A 11 36.102 25.406 19.774 1.00 0.00 C ATOM 140 NZ LYS A 11 35.936 25.733 21.208 1.00 0.00 N ATOM 0 H LYS A 11 37.699 21.620 22.655 1.00 0.00 H new ATOM 0 HA LYS A 11 35.157 22.144 21.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.759 21.068 20.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.331 21.227 19.429 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.447 23.550 21.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.992 23.200 19.422 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.867 23.710 18.462 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.029 23.548 19.992 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.083 25.736 19.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.361 25.948 19.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.704 26.742 21.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.167 25.159 21.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.821 25.529 21.715 1.00 0.00 H new ATOM 154 N LEU A 12 35.935 18.948 21.971 1.00 0.00 N ATOM 155 CA LEU A 12 35.390 17.588 22.031 1.00 0.00 C ATOM 156 C LEU A 12 34.103 17.631 22.881 1.00 0.00 C ATOM 157 O LEU A 12 33.050 17.182 22.430 1.00 0.00 O ATOM 158 CB LEU A 12 36.449 16.629 22.606 1.00 0.00 C ATOM 159 CG LEU A 12 36.043 15.145 22.609 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.054 14.548 21.203 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.023 14.353 23.476 1.00 0.00 C ATOM 0 H LEU A 12 36.881 19.017 22.346 1.00 0.00 H new ATOM 0 HA LEU A 12 35.137 17.214 21.039 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.368 16.738 22.031 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.675 16.931 23.629 1.00 0.00 H new ATOM 0 HG LEU A 12 35.029 15.083 23.004 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.761 13.499 21.251 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.352 15.092 20.571 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.057 14.626 20.782 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.737 13.301 23.480 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.030 14.454 23.072 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.001 14.739 24.495 1.00 0.00 H new ATOM 173 N SER A 13 34.178 18.219 24.083 1.00 0.00 N ATOM 174 CA SER A 13 33.032 18.380 24.980 1.00 0.00 C ATOM 175 C SER A 13 31.973 19.250 24.304 1.00 0.00 C ATOM 176 O SER A 13 30.795 18.925 24.359 1.00 0.00 O ATOM 177 CB SER A 13 33.444 19.037 26.288 1.00 0.00 C ATOM 178 OG SER A 13 34.327 18.193 27.001 1.00 0.00 O ATOM 0 H SER A 13 35.046 18.599 24.461 1.00 0.00 H new ATOM 0 HA SER A 13 32.631 17.390 25.196 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.926 19.994 26.087 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.561 19.246 26.892 1.00 0.00 H new ATOM 0 HG SER A 13 35.216 18.228 26.591 1.00 0.00 H new