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+ -125:sc= 0.142 (180deg=-0.624) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.364 K(o=-0.36,f=-2.6!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.843 2.613 5.758 1.00 0.00 N ATOM 2 CA ASP A 1 -3.925 2.570 4.790 1.00 0.00 C ATOM 3 C ASP A 1 -3.520 1.674 3.618 1.00 0.00 C ATOM 4 O ASP A 1 -2.498 0.991 3.677 1.00 0.00 O ATOM 5 CB ASP A 1 -4.225 3.964 4.236 1.00 0.00 C ATOM 6 CG ASP A 1 -3.220 4.481 3.206 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.141 3.857 2.126 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.551 5.490 3.522 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.202 2.331 6.692 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.089 1.960 5.465 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.463 3.580 5.811 1.00 0.00 H new ATOM 0 HA ASP A 1 -4.811 2.183 5.293 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.215 3.952 3.781 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -4.265 4.668 5.067 1.00 0.00 H new ATOM 12 N LYS A 2 -4.343 1.703 2.580 1.00 0.00 N ATOM 13 CA LYS A 2 -4.083 0.902 1.395 1.00 0.00 C ATOM 14 C LYS A 2 -4.154 1.794 0.155 1.00 0.00 C ATOM 15 O LYS A 2 -5.218 2.311 -0.183 1.00 0.00 O ATOM 16 CB LYS A 2 -5.029 -0.300 1.344 1.00 0.00 C ATOM 17 CG LYS A 2 -4.613 -1.278 0.243 1.00 0.00 C ATOM 18 CD LYS A 2 -5.084 -2.698 0.565 1.00 0.00 C ATOM 19 CE LYS A 2 -6.453 -2.680 1.249 1.00 0.00 C ATOM 20 NZ LYS A 2 -7.076 -4.021 1.197 1.00 0.00 N ATOM 0 H LYS A 2 -5.191 2.269 2.535 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.076 0.486 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.028 -0.810 2.308 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.048 0.042 1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.034 -0.959 -0.710 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.529 -1.267 0.132 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.140 -3.283 -0.353 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.357 -3.188 1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.344 -2.363 2.286 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.101 -1.952 0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.004 -3.991 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.198 -4.309 0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.464 -4.707 1.684 1.00 0.00 H new ATOM 30 N ASN A 3 -3.007 1.949 -0.490 1.00 0.00 N ATOM 31 CA ASN A 3 -2.926 2.771 -1.686 1.00 0.00 C ATOM 32 C ASN A 3 -2.287 1.959 -2.814 1.00 0.00 C ATOM 33 O ASN A 3 -2.917 1.716 -3.843 1.00 0.00 O ATOM 34 CB ASN A 3 -2.060 4.008 -1.445 1.00 0.00 C ATOM 35 CG ASN A 3 -2.875 5.291 -1.625 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.965 5.293 -2.173 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.288 6.378 -1.134 1.00 0.00 N ATOM 0 H ASN A 3 -2.126 1.519 -0.207 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.936 3.084 -1.950 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.645 3.975 -0.438 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.218 4.008 -2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.752 7.284 -1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.374 6.306 -0.687 1.00 0.00 H new ATOM 43 N GLY A 4 -1.045 1.560 -2.584 1.00 0.00 N ATOM 44 CA GLY A 4 -0.314 0.780 -3.569 1.00 0.00 C ATOM 45 C GLY A 4 1.160 1.188 -3.606 1.00 0.00 C ATOM 46 O GLY A 4 2.022 0.384 -3.961 1.00 0.00 O ATOM 0 H GLY A 4 -0.526 1.762 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.396 -0.281 -3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.759 0.922 -4.554 1.00 0.00 H new ATOM 50 N ASP A 5 1.405 2.437 -3.237 1.00 0.00 N ATOM 51 CA ASP A 5 2.760 2.961 -3.224 1.00 0.00 C ATOM 52 C ASP A 5 3.006 3.698 -1.905 1.00 0.00 C ATOM 53 O ASP A 5 4.040 3.510 -1.267 1.00 0.00 O ATOM 54 CB ASP A 5 2.977 3.953 -4.367 1.00 0.00 C ATOM 55 CG ASP A 5 2.206 5.268 -4.239 1.00 0.00 C ATOM 56 OD1 ASP A 5 1.021 5.271 -4.637 1.00 0.00 O ATOM 57 OD2 ASP A 5 2.818 6.240 -3.745 1.00 0.00 O ATOM 0 H ASP A 5 0.688 3.101 -2.945 1.00 0.00 H new ATOM 0 HA ASP A 5 3.447 2.122 -3.339 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.041 4.179 -4.435 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.693 3.473 -5.303 1.00 0.00 H new ATOM 61 N GLY A 6 2.036 4.522 -1.536 1.00 0.00 N ATOM 62 CA GLY A 6 2.133 5.289 -0.305 1.00 0.00 C ATOM 63 C GLY A 6 2.521 4.390 0.871 1.00 0.00 C ATOM 64 O GLY A 6 3.646 4.458 1.363 1.00 0.00 O ATOM 0 H GLY A 6 1.179 4.675 -2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.873 6.080 -0.423 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.179 5.774 -0.098 1.00 0.00 H new ATOM 68 N GLU A 7 1.568 3.570 1.287 1.00 0.00 N ATOM 69 CA GLU A 7 1.796 2.659 2.396 1.00 0.00 C ATOM 70 C GLU A 7 2.728 1.524 1.968 1.00 0.00 C ATOM 71 O GLU A 7 2.277 0.518 1.423 1.00 0.00 O ATOM 72 CB GLU A 7 0.474 2.109 2.934 1.00 0.00 C ATOM 73 CG GLU A 7 -0.640 3.153 2.824 1.00 0.00 C ATOM 74 CD GLU A 7 -0.116 4.551 3.155 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.466 4.694 4.251 1.00 0.00 O ATOM 76 OE2 GLU A 7 -0.309 5.445 2.304 1.00 0.00 O ATOM 0 H GLU A 7 0.636 3.517 0.876 1.00 0.00 H new ATOM 0 HA GLU A 7 2.277 3.213 3.202 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.195 1.214 2.378 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.597 1.811 3.975 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.052 3.145 1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.453 2.895 3.503 1.00 0.00 H new ATOM 81 N VAL A 8 4.011 1.725 2.230 1.00 0.00 N ATOM 82 CA VAL A 8 5.011 0.731 1.879 1.00 0.00 C ATOM 83 C VAL A 8 4.535 -0.055 0.656 1.00 0.00 C ATOM 84 O VAL A 8 4.641 -1.280 0.619 1.00 0.00 O ATOM 85 CB VAL A 8 5.306 -0.164 3.086 1.00 0.00 C ATOM 86 CG1 VAL A 8 5.739 0.671 4.293 1.00 0.00 C ATOM 87 CG2 VAL A 8 4.100 -1.040 3.427 1.00 0.00 C ATOM 0 H VAL A 8 4.381 2.562 2.681 1.00 0.00 H new ATOM 0 HA VAL A 8 5.951 1.214 1.611 1.00 0.00 H new ATOM 0 HB VAL A 8 6.133 -0.823 2.821 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.943 0.012 5.137 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.641 1.231 4.044 1.00 0.00 H new ATOM 0 HG13 VAL A 8 4.943 1.366 4.559 1.00 0.00 H new ATOM 0 HG21 VAL A 8 4.336 -1.666 4.288 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.245 -0.406 3.663 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.858 -1.673 2.574 1.00 0.00 H new ATOM 97 N SER A 9 4.021 0.682 -0.318 1.00 0.00 N ATOM 98 CA SER A 9 3.528 0.070 -1.540 1.00 0.00 C ATOM 99 C SER A 9 2.720 -1.185 -1.208 1.00 0.00 C ATOM 100 O SER A 9 2.193 -1.315 -0.103 1.00 0.00 O ATOM 101 CB SER A 9 4.680 -0.275 -2.486 1.00 0.00 C ATOM 102 OG SER A 9 5.685 0.735 -2.495 1.00 0.00 O ATOM 0 H SER A 9 3.935 1.698 -0.285 1.00 0.00 H new ATOM 0 HA SER A 9 2.881 0.787 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.123 -1.225 -2.186 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.292 -0.409 -3.496 1.00 0.00 H new ATOM 0 HG SER A 9 6.403 0.476 -3.110 1.00 0.00 H new ATOM 107 N PHE A 10 2.647 -2.080 -2.182 1.00 0.00 N ATOM 108 CA PHE A 10 1.910 -3.320 -2.007 1.00 0.00 C ATOM 109 C PHE A 10 0.467 -3.046 -1.583 1.00 0.00 C ATOM 110 O PHE A 10 -0.044 -1.945 -1.781 1.00 0.00 O ATOM 111 CB PHE A 10 2.616 -4.105 -0.900 1.00 0.00 C ATOM 112 CG PHE A 10 3.160 -5.463 -1.349 1.00 0.00 C ATOM 113 CD1 PHE A 10 4.329 -5.532 -2.040 1.00 0.00 C ATOM 114 CD2 PHE A 10 2.474 -6.600 -1.057 1.00 0.00 C ATOM 115 CE1 PHE A 10 4.834 -6.792 -2.457 1.00 0.00 C ATOM 116 CE2 PHE A 10 2.979 -7.861 -1.473 1.00 0.00 C ATOM 117 CZ PHE A 10 4.149 -7.929 -2.164 1.00 0.00 C ATOM 0 H PHE A 10 3.087 -1.971 -3.096 1.00 0.00 H new ATOM 0 HA PHE A 10 1.884 -3.874 -2.946 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.440 -3.505 -0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.919 -4.259 -0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.873 -4.629 -2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.545 -6.545 -0.509 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.762 -6.847 -3.007 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.435 -8.765 -1.241 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.534 -8.887 -2.480 1.00 0.00 H new ATOM 126 N GLU A 11 -0.150 -4.067 -1.005 1.00 0.00 N ATOM 127 CA GLU A 11 -1.525 -3.950 -0.551 1.00 0.00 C ATOM 128 C GLU A 11 -1.565 -3.682 0.956 1.00 0.00 C ATOM 129 O GLU A 11 -2.187 -4.432 1.707 1.00 0.00 O ATOM 130 CB GLU A 11 -2.329 -5.203 -0.905 1.00 0.00 C ATOM 131 CG GLU A 11 -2.713 -5.206 -2.387 1.00 0.00 C ATOM 132 CD GLU A 11 -3.393 -3.893 -2.779 1.00 0.00 C ATOM 133 OE1 GLU A 11 -4.636 -3.842 -2.665 1.00 0.00 O ATOM 134 OE2 GLU A 11 -2.654 -2.970 -3.185 1.00 0.00 O ATOM 0 H GLU A 11 0.277 -4.979 -0.841 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.985 -3.106 -1.064 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.743 -6.093 -0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.229 -5.247 -0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.822 -5.355 -2.997 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.382 -6.042 -2.591 1.00 0.00 H new ATOM 139 N GLU A 12 -0.893 -2.611 1.352 1.00 0.00 N ATOM 140 CA GLU A 12 -0.843 -2.235 2.754 1.00 0.00 C ATOM 141 C GLU A 12 -2.128 -1.505 3.153 1.00 0.00 C ATOM 142 O GLU A 12 -3.004 -2.086 3.793 1.00 0.00 O ATOM 143 CB GLU A 12 0.388 -1.377 3.049 1.00 0.00 C ATOM 144 CG GLU A 12 1.343 -2.097 4.003 1.00 0.00 C ATOM 145 CD GLU A 12 1.836 -1.154 5.102 1.00 0.00 C ATOM 146 OE1 GLU A 12 1.749 0.072 4.878 1.00 0.00 O ATOM 147 OE2 GLU A 12 2.290 -1.681 6.141 1.00 0.00 O ATOM 0 H GLU A 12 -0.379 -1.992 0.726 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.763 -3.144 3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 12 0.905 -1.145 2.118 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.078 -0.428 3.487 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.838 -2.952 4.452 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.194 -2.487 3.445 1.00 0.00 H new TER 152 GLU A 12