USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 79 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 GLU N :NH3+ -142:sc= -2.71! (180deg=-5.04!) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.243 F(o=-0.84,f=-0.24) USER MOD Single : A 10 HIS : no HE2:sc= -1.14 K(o=-1.1,f=-2.5) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 78:sc= 0.214 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.478 -3.002 4.554 1.00 0.00 N ATOM 2 CA GLU A 1 -0.006 -2.036 5.584 1.00 0.00 C ATOM 3 C GLU A 1 1.527 -2.118 5.673 1.00 0.00 C ATOM 4 O GLU A 1 2.194 -1.123 5.881 1.00 0.00 O ATOM 5 CB GLU A 1 -0.654 -2.392 6.951 1.00 0.00 C ATOM 6 CG GLU A 1 -0.174 -1.444 8.084 1.00 0.00 C ATOM 7 CD GLU A 1 -0.513 0.028 7.760 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.306 0.642 7.098 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.570 0.462 8.188 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.271 -2.586 4.025 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.300 -3.218 3.899 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.793 -3.878 5.018 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.293 -1.019 5.316 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.739 -2.334 6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.410 -3.422 7.211 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.644 -1.730 9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.902 -1.551 8.220 1.00 0.00 H new ATOM 18 N CYS A 2 2.032 -3.313 5.506 1.00 0.00 N ATOM 19 CA CYS A 2 3.510 -3.563 5.561 1.00 0.00 C ATOM 20 C CYS A 2 4.050 -3.518 4.151 1.00 0.00 C ATOM 21 O CYS A 2 4.982 -2.827 3.792 1.00 0.00 O ATOM 22 CB CYS A 2 3.854 -4.976 6.093 1.00 0.00 C ATOM 23 SG CYS A 2 3.346 -6.446 5.136 1.00 0.00 S ATOM 0 H CYS A 2 1.472 -4.147 5.330 1.00 0.00 H new ATOM 0 HA CYS A 2 3.938 -2.808 6.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.936 -5.024 6.216 1.00 0.00 H new ATOM 0 HB3 CYS A 2 3.416 -5.066 7.087 1.00 0.00 H new ATOM 28 N CYS A 3 3.344 -4.330 3.427 1.00 0.00 N ATOM 29 CA CYS A 3 3.564 -4.593 2.000 1.00 0.00 C ATOM 30 C CYS A 3 2.416 -4.004 1.181 1.00 0.00 C ATOM 31 O CYS A 3 2.546 -3.815 -0.012 1.00 0.00 O ATOM 32 CB CYS A 3 3.695 -6.100 2.026 1.00 0.00 C ATOM 33 SG CYS A 3 4.533 -6.746 3.511 1.00 0.00 S ATOM 0 H CYS A 3 2.561 -4.860 3.811 1.00 0.00 H new ATOM 0 HA CYS A 3 4.428 -4.135 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.701 -6.542 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.245 -6.422 1.142 1.00 0.00 H new ATOM 38 N ASN A 4 1.326 -3.736 1.862 1.00 0.00 N ATOM 39 CA ASN A 4 0.128 -3.144 1.211 1.00 0.00 C ATOM 40 C ASN A 4 -0.284 -1.811 1.884 1.00 0.00 C ATOM 41 O ASN A 4 -1.453 -1.588 2.131 1.00 0.00 O ATOM 42 CB ASN A 4 -0.956 -4.218 1.312 1.00 0.00 C ATOM 43 CG ASN A 4 -2.121 -3.910 0.367 1.00 0.00 C ATOM 44 OD1 ASN A 4 -3.255 -3.515 0.878 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.010 -4.027 -0.838 1.00 0.00 N flip ATOM 0 H ASN A 4 1.221 -3.909 2.862 1.00 0.00 H new ATOM 0 HA ASN A 4 0.315 -2.878 0.171 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.532 -5.192 1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.320 -4.277 2.338 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.125 -4.335 -1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.802 -3.817 -1.446 1.00 0.00 H new ATOM 52 N PRO A 5 0.678 -0.952 2.164 1.00 0.00 N ATOM 53 CA PRO A 5 0.430 0.454 2.563 1.00 0.00 C ATOM 54 C PRO A 5 0.065 1.231 1.294 1.00 0.00 C ATOM 55 O PRO A 5 -1.095 1.438 1.011 1.00 0.00 O ATOM 56 CB PRO A 5 1.728 0.908 3.207 1.00 0.00 C ATOM 57 CG PRO A 5 2.817 0.026 2.600 1.00 0.00 C ATOM 58 CD PRO A 5 2.143 -1.234 2.134 1.00 0.00 C ATOM 0 HA PRO A 5 -0.389 0.603 3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.919 1.962 3.004 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.689 0.794 4.290 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.307 0.533 1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.589 -0.198 3.336 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.468 -1.502 1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.392 -2.073 2.784 1.00 0.00 H new ATOM 66 N ALA A 6 1.080 1.630 0.568 1.00 0.00 N ATOM 67 CA ALA A 6 0.916 2.404 -0.707 1.00 0.00 C ATOM 68 C ALA A 6 -0.115 3.535 -0.584 1.00 0.00 C ATOM 69 O ALA A 6 -0.751 3.944 -1.536 1.00 0.00 O ATOM 70 CB ALA A 6 0.506 1.413 -1.818 1.00 0.00 C ATOM 0 H ALA A 6 2.052 1.445 0.815 1.00 0.00 H new ATOM 0 HA ALA A 6 1.864 2.886 -0.948 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.380 1.951 -2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 6 1.282 0.656 -1.935 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.433 0.931 -1.547 1.00 0.00 H new ATOM 76 N CYS A 7 -0.214 3.989 0.634 1.00 0.00 N ATOM 77 CA CYS A 7 -1.124 5.070 1.038 1.00 0.00 C ATOM 78 C CYS A 7 -0.689 5.671 2.394 1.00 0.00 C ATOM 79 O CYS A 7 -1.431 5.688 3.358 1.00 0.00 O ATOM 80 CB CYS A 7 -2.529 4.477 1.111 1.00 0.00 C ATOM 81 SG CYS A 7 -3.503 4.396 -0.412 1.00 0.00 S ATOM 0 H CYS A 7 0.342 3.621 1.406 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.102 5.886 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.443 3.465 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.097 5.056 1.839 1.00 0.00 H new ATOM 86 N GLY A 8 0.531 6.150 2.416 1.00 0.00 N ATOM 87 CA GLY A 8 1.104 6.770 3.655 1.00 0.00 C ATOM 88 C GLY A 8 1.316 5.775 4.804 1.00 0.00 C ATOM 89 O GLY A 8 1.658 6.172 5.901 1.00 0.00 O ATOM 0 H GLY A 8 1.164 6.138 1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.058 7.236 3.409 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.439 7.565 3.993 1.00 0.00 H new ATOM 93 N ARG A 9 1.104 4.515 4.512 1.00 0.00 N ATOM 94 CA ARG A 9 1.267 3.410 5.510 1.00 0.00 C ATOM 95 C ARG A 9 0.309 3.572 6.706 1.00 0.00 C ATOM 96 O ARG A 9 0.716 3.668 7.850 1.00 0.00 O ATOM 97 CB ARG A 9 2.759 3.400 5.970 1.00 0.00 C ATOM 98 CG ARG A 9 3.090 2.080 6.702 1.00 0.00 C ATOM 99 CD ARG A 9 4.567 2.067 7.142 1.00 0.00 C ATOM 100 NE ARG A 9 4.777 3.098 8.210 1.00 0.00 N ATOM 101 CZ ARG A 9 5.172 4.321 7.950 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.409 4.709 6.724 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.319 5.135 8.959 1.00 0.00 N ATOM 0 H ARG A 9 0.814 4.196 3.588 1.00 0.00 H new ATOM 0 HA ARG A 9 1.010 2.456 5.049 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.413 3.518 5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.948 4.246 6.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.443 1.967 7.572 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.892 1.233 6.045 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.838 1.080 7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.214 2.274 6.289 1.00 0.00 H new ATOM 0 HE ARG A 9 4.605 2.837 9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.287 4.056 5.950 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.716 5.665 6.542 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.128 4.811 9.907 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.625 6.095 8.799 1.00 0.00 H new ATOM 117 N HIS A 10 -0.957 3.591 6.374 1.00 0.00 N ATOM 118 CA HIS A 10 -2.045 3.737 7.390 1.00 0.00 C ATOM 119 C HIS A 10 -3.343 3.151 6.828 1.00 0.00 C ATOM 120 O HIS A 10 -3.858 2.171 7.330 1.00 0.00 O ATOM 121 CB HIS A 10 -2.255 5.236 7.723 1.00 0.00 C ATOM 122 CG HIS A 10 -1.059 5.769 8.516 1.00 0.00 C ATOM 123 ND1 HIS A 10 -0.122 6.520 8.039 1.00 0.00 N ATOM 124 CD2 HIS A 10 -0.711 5.590 9.845 1.00 0.00 C ATOM 125 CE1 HIS A 10 0.737 6.789 8.971 1.00 0.00 C ATOM 126 NE2 HIS A 10 0.409 6.231 10.110 1.00 0.00 N ATOM 0 H HIS A 10 -1.291 3.509 5.414 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.765 3.205 8.299 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.376 5.808 6.803 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.171 5.364 8.300 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -0.067 6.851 7.076 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.276 5.010 10.560 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.616 7.399 8.826 1.00 0.00 H new ATOM 134 N TYR A 11 -3.823 3.791 5.791 1.00 0.00 N ATOM 135 CA TYR A 11 -5.080 3.378 5.100 1.00 0.00 C ATOM 136 C TYR A 11 -4.985 1.934 4.586 1.00 0.00 C ATOM 137 O TYR A 11 -5.977 1.242 4.474 1.00 0.00 O ATOM 138 CB TYR A 11 -5.326 4.342 3.926 1.00 0.00 C ATOM 139 CG TYR A 11 -6.828 4.654 3.820 1.00 0.00 C ATOM 140 CD1 TYR A 11 -7.363 5.691 4.564 1.00 0.00 C ATOM 141 CD2 TYR A 11 -7.665 3.923 2.998 1.00 0.00 C ATOM 142 CE1 TYR A 11 -8.706 5.992 4.490 1.00 0.00 C ATOM 143 CE2 TYR A 11 -9.011 4.226 2.923 1.00 0.00 C ATOM 144 CZ TYR A 11 -9.540 5.264 3.669 1.00 0.00 C ATOM 145 OH TYR A 11 -10.883 5.571 3.599 1.00 0.00 O ATOM 0 H TYR A 11 -3.377 4.612 5.382 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.909 3.419 5.807 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.763 5.263 4.075 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.970 3.897 2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.721 6.271 5.210 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.264 3.110 2.411 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.107 6.803 5.079 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.655 3.648 2.277 1.00 0.00 H new ATOM 0 HH TYR A 11 -11.326 4.961 2.973 1.00 0.00 H new ATOM 155 N SER A 12 -3.766 1.551 4.295 1.00 0.00 N ATOM 156 CA SER A 12 -3.444 0.181 3.779 1.00 0.00 C ATOM 157 C SER A 12 -4.212 -0.139 2.484 1.00 0.00 C ATOM 158 O SER A 12 -5.254 -0.767 2.492 1.00 0.00 O ATOM 159 CB SER A 12 -3.782 -0.857 4.883 1.00 0.00 C ATOM 160 OG SER A 12 -3.036 -0.413 6.006 1.00 0.00 O ATOM 0 H SER A 12 -2.950 2.154 4.398 1.00 0.00 H new ATOM 0 HA SER A 12 -2.382 0.138 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.851 -0.880 5.097 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.495 -1.865 4.585 1.00 0.00 H new ATOM 0 HG SER A 12 -3.499 0.340 6.429 1.00 0.00 H new ATOM 166 N CYS A 13 -3.642 0.325 1.402 1.00 0.00 N ATOM 167 CA CYS A 13 -4.206 0.138 0.039 1.00 0.00 C ATOM 168 C CYS A 13 -3.505 -1.003 -0.689 1.00 0.00 C ATOM 169 O CYS A 13 -4.118 -1.839 -1.322 1.00 0.00 O ATOM 170 CB CYS A 13 -4.019 1.427 -0.736 1.00 0.00 C ATOM 171 SG CYS A 13 -4.850 2.916 -0.130 1.00 0.00 S ATOM 0 H CYS A 13 -2.768 0.850 1.414 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.264 -0.112 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.950 1.637 -0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.353 1.252 -1.759 1.00 0.00 H new