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+ -160:sc= -11.2! (180deg=-13!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.29) USER MOD Single : A 9 SER OG : rot 121:sc= -6.33! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.291 -1.144 2.165 1.00 0.00 N ATOM 2 CA ASP A 1 -4.137 -1.729 1.505 1.00 0.00 C ATOM 3 C ASP A 1 -4.308 -1.615 -0.011 1.00 0.00 C ATOM 4 O ASP A 1 -4.733 -2.565 -0.664 1.00 0.00 O ATOM 5 CB ASP A 1 -3.996 -3.212 1.854 1.00 0.00 C ATOM 6 CG ASP A 1 -5.239 -3.851 2.477 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.347 -3.377 2.145 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.053 -4.799 3.271 1.00 0.00 O ATOM 0 H1 ASP A 1 -5.047 -0.909 3.148 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.576 -0.279 1.663 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.078 -1.824 2.157 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.250 -1.193 1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.740 -3.760 0.947 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.161 -3.329 2.544 1.00 0.00 H new ATOM 12 N LYS A 2 -3.967 -0.442 -0.525 1.00 0.00 N ATOM 13 CA LYS A 2 -4.079 -0.191 -1.952 1.00 0.00 C ATOM 14 C LYS A 2 -3.903 1.306 -2.217 1.00 0.00 C ATOM 15 O LYS A 2 -4.866 2.070 -2.150 1.00 0.00 O ATOM 16 CB LYS A 2 -5.390 -0.761 -2.497 1.00 0.00 C ATOM 17 CG LYS A 2 -5.140 -2.040 -3.299 1.00 0.00 C ATOM 18 CD LYS A 2 -6.386 -2.928 -3.316 1.00 0.00 C ATOM 19 CE LYS A 2 -6.431 -3.836 -2.087 1.00 0.00 C ATOM 20 NZ LYS A 2 -7.399 -4.936 -2.289 1.00 0.00 N ATOM 0 H LYS A 2 -3.614 0.344 0.020 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.286 -0.708 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.070 -0.972 -1.672 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.878 -0.020 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.857 -1.784 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.304 -2.588 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.280 -2.305 -3.345 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.391 -3.535 -4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.440 -4.247 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.711 -3.255 -1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.416 -5.543 -1.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.347 -4.539 -2.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.115 -5.501 -3.115 1.00 0.00 H new ATOM 30 N ASN A 3 -2.666 1.681 -2.512 1.00 0.00 N ATOM 31 CA ASN A 3 -2.353 3.073 -2.787 1.00 0.00 C ATOM 32 C ASN A 3 -2.437 3.877 -1.488 1.00 0.00 C ATOM 33 O ASN A 3 -1.871 4.965 -1.390 1.00 0.00 O ATOM 34 CB ASN A 3 -3.346 3.676 -3.781 1.00 0.00 C ATOM 35 CG ASN A 3 -3.359 5.203 -3.687 1.00 0.00 C ATOM 36 OD1 ASN A 3 -2.430 5.884 -4.091 1.00 0.00 O ATOM 37 ND2 ASN A 3 -4.460 5.701 -3.132 1.00 0.00 N ATOM 0 H ASN A 3 -1.870 1.046 -2.566 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.349 3.115 -3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -3.081 3.373 -4.794 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.345 3.288 -3.583 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.565 6.710 -3.023 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -5.200 5.074 -2.815 1.00 0.00 H new ATOM 43 N GLY A 4 -3.148 3.310 -0.524 1.00 0.00 N ATOM 44 CA GLY A 4 -3.314 3.960 0.765 1.00 0.00 C ATOM 45 C GLY A 4 -1.969 4.114 1.478 1.00 0.00 C ATOM 46 O GLY A 4 -1.798 5.011 2.301 1.00 0.00 O ATOM 0 H GLY A 4 -3.616 2.408 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.770 4.940 0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.994 3.377 1.386 1.00 0.00 H new ATOM 50 N ASP A 5 -1.050 3.222 1.138 1.00 0.00 N ATOM 51 CA ASP A 5 0.275 3.247 1.736 1.00 0.00 C ATOM 52 C ASP A 5 1.330 3.197 0.630 1.00 0.00 C ATOM 53 O ASP A 5 2.123 4.127 0.480 1.00 0.00 O ATOM 54 CB ASP A 5 0.489 2.038 2.648 1.00 0.00 C ATOM 55 CG ASP A 5 1.696 2.140 3.584 1.00 0.00 C ATOM 56 OD1 ASP A 5 2.814 1.870 3.097 1.00 0.00 O ATOM 57 OD2 ASP A 5 1.471 2.485 4.764 1.00 0.00 O ATOM 0 H ASP A 5 -1.196 2.478 0.456 1.00 0.00 H new ATOM 0 HA ASP A 5 0.364 4.162 2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.408 1.893 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.603 1.149 2.027 1.00 0.00 H new ATOM 61 N GLY A 6 1.307 2.104 -0.118 1.00 0.00 N ATOM 62 CA GLY A 6 2.252 1.921 -1.206 1.00 0.00 C ATOM 63 C GLY A 6 1.680 0.994 -2.281 1.00 0.00 C ATOM 64 O GLY A 6 2.223 -0.079 -2.534 1.00 0.00 O ATOM 0 H GLY A 6 0.648 1.336 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.496 2.888 -1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.182 1.504 -0.818 1.00 0.00 H new ATOM 68 N GLU A 7 0.588 1.443 -2.883 1.00 0.00 N ATOM 69 CA GLU A 7 -0.064 0.667 -3.924 1.00 0.00 C ATOM 70 C GLU A 7 -0.870 -0.478 -3.307 1.00 0.00 C ATOM 71 O GLU A 7 -1.262 -1.412 -4.004 1.00 0.00 O ATOM 72 CB GLU A 7 0.955 0.138 -4.935 1.00 0.00 C ATOM 73 CG GLU A 7 1.400 1.244 -5.894 1.00 0.00 C ATOM 74 CD GLU A 7 0.193 1.979 -6.482 1.00 0.00 C ATOM 75 OE1 GLU A 7 -0.644 1.289 -7.104 1.00 0.00 O ATOM 76 OE2 GLU A 7 0.134 3.213 -6.295 1.00 0.00 O ATOM 0 H GLU A 7 0.139 2.334 -2.670 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.751 1.321 -4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.821 -0.262 -4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.518 -0.685 -5.501 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.040 1.952 -5.367 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.996 0.814 -6.699 1.00 0.00 H new ATOM 81 N VAL A 8 -1.091 -0.368 -2.005 1.00 0.00 N ATOM 82 CA VAL A 8 -1.843 -1.384 -1.286 1.00 0.00 C ATOM 83 C VAL A 8 -2.124 -0.893 0.136 1.00 0.00 C ATOM 84 O VAL A 8 -2.120 -1.681 1.080 1.00 0.00 O ATOM 85 CB VAL A 8 -1.089 -2.715 -1.321 1.00 0.00 C ATOM 86 CG1 VAL A 8 -1.954 -3.819 -1.932 1.00 0.00 C ATOM 87 CG2 VAL A 8 0.235 -2.576 -2.074 1.00 0.00 C ATOM 0 H VAL A 8 -0.763 0.408 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.806 -1.558 -1.766 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.861 -2.998 -0.293 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.394 -4.754 -1.945 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.858 -3.945 -1.336 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.227 -3.545 -2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.751 -3.536 -2.084 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.039 -2.259 -3.098 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.860 -1.834 -1.577 1.00 0.00 H new ATOM 97 N SER A 9 -2.359 0.407 0.243 1.00 0.00 N ATOM 98 CA SER A 9 -2.641 1.012 1.534 1.00 0.00 C ATOM 99 C SER A 9 -1.806 0.336 2.622 1.00 0.00 C ATOM 100 O SER A 9 -2.205 0.304 3.786 1.00 0.00 O ATOM 101 CB SER A 9 -4.130 0.919 1.872 1.00 0.00 C ATOM 102 OG SER A 9 -4.684 2.191 2.199 1.00 0.00 O ATOM 0 H SER A 9 -2.360 1.058 -0.543 1.00 0.00 H new ATOM 0 HA SER A 9 -2.373 2.067 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.669 0.496 1.024 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.269 0.236 2.710 1.00 0.00 H new ATOM 0 HG SER A 9 -5.415 2.398 1.580 1.00 0.00 H new ATOM 107 N PHE A 10 -0.663 -0.189 2.206 1.00 0.00 N ATOM 108 CA PHE A 10 0.232 -0.864 3.132 1.00 0.00 C ATOM 109 C PHE A 10 0.536 -2.287 2.662 1.00 0.00 C ATOM 110 O PHE A 10 1.654 -2.774 2.825 1.00 0.00 O ATOM 111 CB PHE A 10 -0.486 -0.927 4.482 1.00 0.00 C ATOM 112 CG PHE A 10 -1.431 -2.122 4.628 1.00 0.00 C ATOM 113 CD1 PHE A 10 -0.932 -3.388 4.619 1.00 0.00 C ATOM 114 CD2 PHE A 10 -2.768 -1.919 4.768 1.00 0.00 C ATOM 115 CE1 PHE A 10 -1.809 -4.496 4.755 1.00 0.00 C ATOM 116 CE2 PHE A 10 -3.644 -3.027 4.904 1.00 0.00 C ATOM 117 CZ PHE A 10 -3.146 -4.293 4.895 1.00 0.00 C ATOM 0 H PHE A 10 -0.336 -0.161 1.240 1.00 0.00 H new ATOM 0 HA PHE A 10 1.176 -0.323 3.198 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.259 -0.966 5.277 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.054 -0.008 4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.130 -3.550 4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.164 -0.914 4.776 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.414 -5.501 4.747 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.706 -2.865 5.015 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.812 -5.136 4.999 1.00 0.00 H new ATOM 126 N GLU A 11 -0.478 -2.916 2.087 1.00 0.00 N ATOM 127 CA GLU A 11 -0.335 -4.274 1.592 1.00 0.00 C ATOM 128 C GLU A 11 0.899 -4.384 0.694 1.00 0.00 C ATOM 129 O GLU A 11 1.204 -5.458 0.179 1.00 0.00 O ATOM 130 CB GLU A 11 -1.594 -4.725 0.851 1.00 0.00 C ATOM 131 CG GLU A 11 -1.284 -5.876 -0.107 1.00 0.00 C ATOM 132 CD GLU A 11 -0.735 -7.087 0.649 1.00 0.00 C ATOM 133 OE1 GLU A 11 -1.057 -7.199 1.852 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.004 -7.874 0.008 1.00 0.00 O ATOM 0 H GLU A 11 -1.404 -2.509 1.953 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.200 -4.938 2.446 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.350 -5.039 1.570 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.013 -3.887 0.294 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.188 -6.159 -0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.559 -5.548 -0.852 1.00 0.00 H new ATOM 139 N GLU A 12 1.577 -3.256 0.533 1.00 0.00 N ATOM 140 CA GLU A 12 2.770 -3.211 -0.294 1.00 0.00 C ATOM 141 C GLU A 12 4.023 -3.199 0.583 1.00 0.00 C ATOM 142 O GLU A 12 4.178 -4.045 1.462 1.00 0.00 O ATOM 143 CB GLU A 12 2.744 -2.000 -1.229 1.00 0.00 C ATOM 144 CG GLU A 12 4.156 -1.460 -1.466 1.00 0.00 C ATOM 145 CD GLU A 12 5.138 -2.598 -1.747 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.917 -3.303 -2.756 1.00 0.00 O ATOM 147 OE2 GLU A 12 6.089 -2.737 -0.947 1.00 0.00 O ATOM 0 H GLU A 12 1.322 -2.366 0.962 1.00 0.00 H new ATOM 0 HA GLU A 12 2.792 -4.107 -0.914 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.294 -2.281 -2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.119 -1.217 -0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.148 -0.766 -2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.486 -0.898 -0.592 1.00 0.00 H new TER 152 GLU A 12