USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 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+ 145:sc= -10.3! (180deg=-11.7!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.107 F(o=-1.3,f=-0.11) USER MOD Single : A 9 SER OG : rot 109:sc= -1.83! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.033 -0.693 3.294 1.00 0.00 N ATOM 2 CA ASP A 1 -0.058 0.500 2.471 1.00 0.00 C ATOM 3 C ASP A 1 1.306 1.192 2.431 1.00 0.00 C ATOM 4 O ASP A 1 1.596 2.050 3.264 1.00 0.00 O ATOM 5 CB ASP A 1 -1.074 1.490 3.045 1.00 0.00 C ATOM 6 CG ASP A 1 -1.482 2.621 2.098 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.644 2.323 0.895 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.623 3.757 2.598 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.861 -0.830 3.807 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.215 -1.519 2.689 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.810 -0.585 3.976 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.374 0.197 1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.969 0.941 3.337 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.659 1.928 3.952 1.00 0.00 H new ATOM 12 N LYS A 2 2.107 0.795 1.454 1.00 0.00 N ATOM 13 CA LYS A 2 3.435 1.366 1.295 1.00 0.00 C ATOM 14 C LYS A 2 3.345 2.614 0.415 1.00 0.00 C ATOM 15 O LYS A 2 3.970 2.678 -0.643 1.00 0.00 O ATOM 16 CB LYS A 2 4.411 0.312 0.770 1.00 0.00 C ATOM 17 CG LYS A 2 5.822 0.555 1.311 1.00 0.00 C ATOM 18 CD LYS A 2 6.603 1.504 0.401 1.00 0.00 C ATOM 19 CE LYS A 2 8.073 1.091 0.309 1.00 0.00 C ATOM 20 NZ LYS A 2 8.388 0.593 -1.049 1.00 0.00 N ATOM 0 H LYS A 2 1.863 0.085 0.764 1.00 0.00 H new ATOM 0 HA LYS A 2 3.833 1.683 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.071 -0.682 1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.426 0.336 -0.320 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.763 0.975 2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.352 -0.394 1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.159 1.506 -0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.531 2.522 0.784 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.711 1.942 0.548 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.286 0.316 1.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.390 0.317 -1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.792 -0.232 -1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.204 1.343 -1.745 1.00 0.00 H new ATOM 30 N ASN A 3 2.564 3.576 0.885 1.00 0.00 N ATOM 31 CA ASN A 3 2.385 4.818 0.154 1.00 0.00 C ATOM 32 C ASN A 3 1.537 5.779 0.990 1.00 0.00 C ATOM 33 O ASN A 3 1.800 6.980 1.020 1.00 0.00 O ATOM 34 CB ASN A 3 1.660 4.578 -1.172 1.00 0.00 C ATOM 35 CG ASN A 3 2.610 4.765 -2.357 1.00 0.00 C ATOM 36 OD1 ASN A 3 2.034 5.296 -3.433 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 3.786 4.448 -2.300 1.00 0.00 N flip ATOM 0 H ASN A 3 2.048 3.520 1.763 1.00 0.00 H new ATOM 0 HA ASN A 3 3.371 5.237 -0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.247 3.569 -1.188 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.821 5.267 -1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 3 4.165 4.045 -1.443 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.391 4.586 -3.110 1.00 0.00 H new ATOM 43 N GLY A 4 0.535 5.214 1.648 1.00 0.00 N ATOM 44 CA GLY A 4 -0.353 6.005 2.482 1.00 0.00 C ATOM 45 C GLY A 4 -1.680 6.273 1.769 1.00 0.00 C ATOM 46 O GLY A 4 -2.399 7.206 2.118 1.00 0.00 O ATOM 0 H GLY A 4 0.319 4.218 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.539 5.482 3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.126 6.951 2.734 1.00 0.00 H new ATOM 50 N ASP A 5 -1.965 5.434 0.783 1.00 0.00 N ATOM 51 CA ASP A 5 -3.194 5.568 0.019 1.00 0.00 C ATOM 52 C ASP A 5 -4.221 4.558 0.531 1.00 0.00 C ATOM 53 O ASP A 5 -5.222 4.292 -0.133 1.00 0.00 O ATOM 54 CB ASP A 5 -2.952 5.285 -1.466 1.00 0.00 C ATOM 55 CG ASP A 5 -2.631 6.516 -2.315 1.00 0.00 C ATOM 56 OD1 ASP A 5 -3.594 7.239 -2.652 1.00 0.00 O ATOM 57 OD2 ASP A 5 -1.431 6.705 -2.610 1.00 0.00 O ATOM 0 H ASP A 5 -1.366 4.660 0.496 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.556 6.589 0.138 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.129 4.576 -1.556 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.837 4.800 -1.877 1.00 0.00 H new ATOM 61 N GLY A 6 -3.940 4.022 1.709 1.00 0.00 N ATOM 62 CA GLY A 6 -4.828 3.047 2.320 1.00 0.00 C ATOM 63 C GLY A 6 -4.669 1.675 1.663 1.00 0.00 C ATOM 64 O GLY A 6 -4.486 0.670 2.349 1.00 0.00 O ATOM 0 H GLY A 6 -3.109 4.244 2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.613 2.971 3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.861 3.382 2.227 1.00 0.00 H new ATOM 68 N GLU A 7 -4.746 1.675 0.340 1.00 0.00 N ATOM 69 CA GLU A 7 -4.614 0.442 -0.418 1.00 0.00 C ATOM 70 C GLU A 7 -3.453 -0.393 0.126 1.00 0.00 C ATOM 71 O GLU A 7 -2.574 0.130 0.809 1.00 0.00 O ATOM 72 CB GLU A 7 -4.429 0.733 -1.909 1.00 0.00 C ATOM 73 CG GLU A 7 -3.192 1.600 -2.149 1.00 0.00 C ATOM 74 CD GLU A 7 -2.962 1.825 -3.645 1.00 0.00 C ATOM 75 OE1 GLU A 7 -2.443 0.887 -4.288 1.00 0.00 O ATOM 76 OE2 GLU A 7 -3.311 2.931 -4.112 1.00 0.00 O ATOM 0 H GLU A 7 -4.898 2.509 -0.226 1.00 0.00 H new ATOM 0 HA GLU A 7 -5.533 -0.132 -0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.332 -0.204 -2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.313 1.239 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.314 2.560 -1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.317 1.120 -1.711 1.00 0.00 H new ATOM 81 N VAL A 8 -3.489 -1.678 -0.197 1.00 0.00 N ATOM 82 CA VAL A 8 -2.451 -2.591 0.251 1.00 0.00 C ATOM 83 C VAL A 8 -1.211 -2.417 -0.628 1.00 0.00 C ATOM 84 O VAL A 8 -0.721 -3.380 -1.215 1.00 0.00 O ATOM 85 CB VAL A 8 -2.983 -4.026 0.257 1.00 0.00 C ATOM 86 CG1 VAL A 8 -1.914 -5.005 0.747 1.00 0.00 C ATOM 87 CG2 VAL A 8 -4.256 -4.135 1.100 1.00 0.00 C ATOM 0 H VAL A 8 -4.220 -2.108 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.158 -2.363 1.276 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.237 -4.294 -0.769 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.318 -6.017 0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.047 -4.957 0.088 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.615 -4.739 1.761 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.613 -5.165 1.088 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.039 -3.838 2.126 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.023 -3.480 0.687 1.00 0.00 H new ATOM 97 N SER A 9 -0.737 -1.181 -0.689 1.00 0.00 N ATOM 98 CA SER A 9 0.436 -0.868 -1.487 1.00 0.00 C ATOM 99 C SER A 9 1.646 -1.646 -0.965 1.00 0.00 C ATOM 100 O SER A 9 2.503 -1.085 -0.285 1.00 0.00 O ATOM 101 CB SER A 9 0.726 0.634 -1.474 1.00 0.00 C ATOM 102 OG SER A 9 -0.293 1.369 -0.803 1.00 0.00 O ATOM 0 H SER A 9 -1.144 -0.385 -0.199 1.00 0.00 H new ATOM 0 HA SER A 9 0.238 -1.164 -2.517 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.684 0.814 -0.986 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.818 0.994 -2.499 1.00 0.00 H new ATOM 0 HG SER A 9 0.052 1.700 0.053 1.00 0.00 H new ATOM 107 N PHE A 10 1.675 -2.927 -1.303 1.00 0.00 N ATOM 108 CA PHE A 10 2.765 -3.788 -0.877 1.00 0.00 C ATOM 109 C PHE A 10 2.854 -3.847 0.649 1.00 0.00 C ATOM 110 O PHE A 10 3.845 -4.322 1.200 1.00 0.00 O ATOM 111 CB PHE A 10 4.058 -3.180 -1.428 1.00 0.00 C ATOM 112 CG PHE A 10 4.497 -3.767 -2.771 1.00 0.00 C ATOM 113 CD1 PHE A 10 3.728 -3.584 -3.877 1.00 0.00 C ATOM 114 CD2 PHE A 10 5.657 -4.471 -2.858 1.00 0.00 C ATOM 115 CE1 PHE A 10 4.136 -4.127 -5.124 1.00 0.00 C ATOM 116 CE2 PHE A 10 6.066 -5.015 -4.104 1.00 0.00 C ATOM 117 CZ PHE A 10 5.296 -4.832 -5.211 1.00 0.00 C ATOM 0 H PHE A 10 0.961 -3.389 -1.867 1.00 0.00 H new ATOM 0 HA PHE A 10 2.603 -4.801 -1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.923 -2.104 -1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.856 -3.327 -0.700 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.806 -3.025 -3.807 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.267 -4.616 -1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.526 -3.980 -6.003 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.988 -5.574 -4.173 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.606 -5.247 -6.159 1.00 0.00 H new ATOM 126 N GLU A 11 1.803 -3.356 1.290 1.00 0.00 N ATOM 127 CA GLU A 11 1.750 -3.346 2.742 1.00 0.00 C ATOM 128 C GLU A 11 0.296 -3.348 3.219 1.00 0.00 C ATOM 129 O GLU A 11 -0.625 -3.500 2.418 1.00 0.00 O ATOM 130 CB GLU A 11 2.511 -2.148 3.312 1.00 0.00 C ATOM 131 CG GLU A 11 4.022 -2.327 3.141 1.00 0.00 C ATOM 132 CD GLU A 11 4.503 -3.604 3.834 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.855 -3.987 4.832 1.00 0.00 O ATOM 134 OE2 GLU A 11 5.509 -4.167 3.351 1.00 0.00 O ATOM 0 H GLU A 11 0.982 -2.962 0.830 1.00 0.00 H new ATOM 0 HA GLU A 11 2.235 -4.250 3.109 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.190 -1.236 2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.272 -2.030 4.369 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.269 -2.369 2.080 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.544 -1.465 3.556 1.00 0.00 H new ATOM 139 N GLU A 12 0.134 -3.177 4.524 1.00 0.00 N ATOM 140 CA GLU A 12 -1.192 -3.157 5.117 1.00 0.00 C ATOM 141 C GLU A 12 -1.098 -3.353 6.632 1.00 0.00 C ATOM 142 O GLU A 12 -2.025 -3.010 7.364 1.00 0.00 O ATOM 143 CB GLU A 12 -2.093 -4.217 4.482 1.00 0.00 C ATOM 144 CG GLU A 12 -1.333 -5.529 4.273 1.00 0.00 C ATOM 145 CD GLU A 12 -2.292 -6.721 4.254 1.00 0.00 C ATOM 146 OE1 GLU A 12 -3.476 -6.503 4.594 1.00 0.00 O ATOM 147 OE2 GLU A 12 -1.821 -7.823 3.900 1.00 0.00 O ATOM 0 H GLU A 12 0.899 -3.051 5.186 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.641 -2.183 4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.960 -4.392 5.120 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.469 -3.854 3.525 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.780 -5.488 3.335 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -0.600 -5.660 5.069 1.00 0.00 H new TER 152 GLU A 12