USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 ILE N :NH3+ -145:sc= -0.0617 (180deg=-0.719) USER MOD Single : A 4 ASN : amide:sc= -0.0145 X(o=-0.015,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0151 K(o=-0.015,f=-0.58) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.914 0.202 0.273 1.00 1.14 N ATOM 2 CA ILE A 1 2.575 0.148 -1.025 1.00 14.30 C ATOM 3 C ILE A 1 2.166 1.328 -1.899 1.00 61.05 C ATOM 4 O ILE A 1 1.426 1.169 -2.871 1.00 62.34 O ATOM 5 CB ILE A 1 2.251 -1.162 -1.766 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.567 -2.368 -0.879 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.031 -1.239 -3.070 1.00 63.22 C ATOM 8 CD1 ILE A 1 4.033 -2.492 -0.527 1.00 71.50 C ATOM 0 H1 ILE A 1 2.557 -0.162 1.005 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.661 1.186 0.493 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.052 -0.380 0.248 1.00 1.14 H new ATOM 0 HA ILE A 1 3.648 0.194 -0.836 1.00 14.30 H new ATOM 0 HB ILE A 1 1.186 -1.176 -2.000 1.00 43.05 H new ATOM 0 HG12 ILE A 1 1.986 -2.295 0.040 1.00 11.04 H new ATOM 0 HG13 ILE A 1 2.246 -3.277 -1.388 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.792 -2.171 -3.583 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.762 -0.395 -3.706 1.00 63.22 H new ATOM 0 HG23 ILE A 1 4.100 -1.206 -2.857 1.00 63.22 H new ATOM 0 HD11 ILE A 1 4.183 -3.369 0.103 1.00 71.50 H new ATOM 0 HD12 ILE A 1 4.619 -2.597 -1.440 1.00 71.50 H new ATOM 0 HD13 ILE A 1 4.355 -1.600 0.010 1.00 71.50 H new ATOM 20 N CYS A 2 2.653 2.513 -1.550 1.00 13.51 N ATOM 21 CA CYS A 2 2.340 3.722 -2.303 1.00 21.12 C ATOM 22 C CYS A 2 3.276 3.876 -3.498 1.00 62.32 C ATOM 23 O CYS A 2 4.482 4.068 -3.336 1.00 1.20 O ATOM 24 CB CYS A 2 2.443 4.953 -1.399 1.00 22.33 C ATOM 25 SG CYS A 2 1.670 6.450 -2.091 1.00 31.11 S ATOM 0 H CYS A 2 3.267 2.663 -0.749 1.00 13.51 H new ATOM 0 HA CYS A 2 1.318 3.635 -2.672 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.977 4.726 -0.440 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.495 5.158 -1.201 1.00 22.33 H new ATOM 30 N CYS A 3 2.714 3.790 -4.698 1.00 74.24 N ATOM 31 CA CYS A 3 3.495 3.919 -5.922 1.00 62.44 C ATOM 32 C CYS A 3 3.205 5.246 -6.616 1.00 75.43 C ATOM 33 O CYS A 3 3.251 5.340 -7.842 1.00 43.11 O ATOM 34 CB CYS A 3 3.193 2.757 -6.870 1.00 42.32 C ATOM 35 SG CYS A 3 1.514 2.792 -7.577 1.00 25.22 S ATOM 0 H CYS A 3 1.718 3.631 -4.849 1.00 74.24 H new ATOM 0 HA CYS A 3 4.551 3.894 -5.653 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.919 2.768 -7.683 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.330 1.819 -6.333 1.00 42.32 H new ATOM 40 N ASN A 4 2.903 6.269 -5.823 1.00 45.11 N ATOM 41 CA ASN A 4 2.604 7.591 -6.361 1.00 62.00 C ATOM 42 C ASN A 4 3.884 8.394 -6.575 1.00 4.32 C ATOM 43 O ASN A 4 4.940 8.083 -6.024 1.00 42.42 O ATOM 44 CB ASN A 4 1.666 8.348 -5.419 1.00 1.22 C ATOM 45 CG ASN A 4 0.204 8.130 -5.760 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.528 9.079 -6.037 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.226 6.873 -5.743 1.00 5.23 N ATOM 0 H ASN A 4 2.859 6.208 -4.806 1.00 45.11 H new ATOM 0 HA ASN A 4 2.112 7.460 -7.325 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.849 8.027 -4.394 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.892 9.413 -5.465 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.199 6.664 -5.966 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.417 6.117 -5.507 1.00 5.23 H new ATOM 54 N PRO A 5 3.789 9.452 -7.393 1.00 42.30 N ATOM 55 CA PRO A 5 4.928 10.323 -7.698 1.00 2.01 C ATOM 56 C PRO A 5 5.352 11.164 -6.498 1.00 61.25 C ATOM 57 O PRO A 5 6.524 11.509 -6.353 1.00 43.04 O ATOM 58 CB PRO A 5 4.400 11.220 -8.820 1.00 63.32 C ATOM 59 CG PRO A 5 2.923 11.236 -8.629 1.00 4.15 C ATOM 60 CD PRO A 5 2.561 9.881 -8.083 1.00 44.44 C ATOM 0 HA PRO A 5 5.815 9.752 -7.973 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.819 12.224 -8.754 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.668 10.827 -9.801 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.627 12.026 -7.939 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.410 11.427 -9.571 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.714 9.937 -7.399 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.284 9.188 -8.878 1.00 44.44 H new ATOM 68 N ALA A 6 4.391 11.490 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.665 12.289 -4.453 1.00 74.14 C ATOM 70 C ALA A 6 5.177 11.417 -3.311 1.00 31.40 C ATOM 71 O ALA A 6 5.999 11.853 -2.504 1.00 54.31 O ATOM 72 CB ALA A 6 3.415 13.043 -4.024 1.00 60.01 C ATOM 0 H ALA A 6 3.415 11.213 -5.745 1.00 74.14 H new ATOM 0 HA ALA A 6 5.443 13.010 -4.702 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.634 13.636 -3.136 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.093 13.702 -4.830 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.621 12.332 -3.798 1.00 60.01 H new ATOM 78 N CYS A 7 4.688 10.184 -3.249 1.00 72.21 N ATOM 79 CA CYS A 7 5.094 9.250 -2.206 1.00 63.12 C ATOM 80 C CYS A 7 6.571 8.892 -2.342 1.00 45.43 C ATOM 81 O CYS A 7 7.249 8.620 -1.353 1.00 34.30 O ATOM 82 CB CYS A 7 4.243 7.980 -2.269 1.00 12.42 C ATOM 83 SG CYS A 7 2.747 8.037 -1.230 1.00 64.43 S ATOM 0 H CYS A 7 4.009 9.807 -3.910 1.00 72.21 H new ATOM 0 HA CYS A 7 4.942 9.734 -1.241 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.948 7.804 -3.303 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.853 7.131 -1.963 1.00 12.42 H new ATOM 88 N GLY A 8 7.064 8.895 -3.578 1.00 13.31 N ATOM 89 CA GLY A 8 8.457 8.570 -3.821 1.00 65.02 C ATOM 90 C GLY A 8 8.725 8.219 -5.271 1.00 43.52 C ATOM 91 O GLY A 8 7.919 8.497 -6.159 1.00 15.23 O ATOM 0 H GLY A 8 6.523 9.117 -4.414 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.080 9.417 -3.534 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.747 7.732 -3.188 1.00 65.02 H new ATOM 95 N PRO A 9 9.885 7.596 -5.529 1.00 54.12 N ATOM 96 CA PRO A 9 10.285 7.195 -6.881 1.00 64.34 C ATOM 97 C PRO A 9 9.436 6.049 -7.421 1.00 13.24 C ATOM 98 O PRO A 9 8.431 5.672 -6.820 1.00 40.04 O ATOM 99 CB PRO A 9 11.738 6.746 -6.703 1.00 55.01 C ATOM 100 CG PRO A 9 11.835 6.335 -5.274 1.00 74.23 C ATOM 101 CD PRO A 9 10.894 7.234 -4.520 1.00 42.12 C ATOM 0 HA PRO A 9 10.160 8.005 -7.600 1.00 64.34 H new ATOM 0 HB2 PRO A 9 11.981 5.919 -7.370 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.433 7.554 -6.931 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.558 5.288 -5.149 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.855 6.441 -4.906 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.445 6.722 -3.669 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.405 8.114 -4.130 1.00 42.12 H new ATOM 109 N ASN A 10 9.848 5.498 -8.558 1.00 41.13 N ATOM 110 CA ASN A 10 9.124 4.395 -9.179 1.00 74.12 C ATOM 111 C ASN A 10 8.882 3.271 -8.176 1.00 52.11 C ATOM 112 O ASN A 10 9.744 2.962 -7.354 1.00 61.40 O ATOM 113 CB ASN A 10 9.902 3.860 -10.383 1.00 44.45 C ATOM 114 CG ASN A 10 11.154 3.107 -9.975 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.088 3.688 -9.421 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.177 1.808 -10.246 1.00 25.43 N ATOM 0 H ASN A 10 10.679 5.797 -9.068 1.00 41.13 H new ATOM 0 HA ASN A 10 8.159 4.771 -9.517 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.258 3.200 -10.964 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.177 4.691 -11.033 1.00 44.45 H new ATOM 0 HD21 ASN A 10 11.992 1.249 -9.994 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.380 1.369 -10.707 1.00 25.43 H new ATOM 123 N TYR A 11 7.702 2.664 -8.252 1.00 23.51 N ATOM 124 CA TYR A 11 7.345 1.575 -7.350 1.00 21.13 C ATOM 125 C TYR A 11 6.403 0.588 -8.033 1.00 1.03 C ATOM 126 O TYR A 11 5.644 0.955 -8.928 1.00 53.40 O ATOM 127 CB TYR A 11 6.691 2.128 -6.083 1.00 73.40 C ATOM 128 CG TYR A 11 7.041 1.352 -4.832 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.095 0.557 -4.199 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.316 1.417 -4.285 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.410 -0.153 -3.056 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.639 0.710 -3.143 1.00 45.15 C ATOM 133 CZ TYR A 11 7.683 -0.073 -2.532 1.00 62.35 C ATOM 134 OH TYR A 11 8.001 -0.778 -1.394 1.00 62.52 O ATOM 0 H TYR A 11 6.978 2.907 -8.928 1.00 23.51 H new ATOM 0 HA TYR A 11 8.259 1.048 -7.078 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.993 3.167 -5.952 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.609 2.124 -6.212 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.097 0.492 -4.606 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.067 2.030 -4.760 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.663 -0.767 -2.576 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.635 0.770 -2.731 1.00 45.15 H new ATOM 0 HH TYR A 11 8.938 -0.613 -1.158 1.00 62.52 H new ATOM 144 N GLY A 12 6.459 -0.668 -7.603 1.00 34.32 N ATOM 145 CA GLY A 12 5.606 -1.690 -8.182 1.00 55.53 C ATOM 146 C GLY A 12 4.156 -1.539 -7.767 1.00 15.22 C ATOM 147 O GLY A 12 3.725 -2.114 -6.768 1.00 31.41 O ATOM 0 H GLY A 12 7.080 -0.997 -6.864 1.00 34.32 H new ATOM 0 HA2 GLY A 12 5.676 -1.644 -9.269 1.00 55.53 H new ATOM 0 HA3 GLY A 12 5.966 -2.673 -7.880 1.00 55.53 H new ATOM 151 N CYS A 13 3.401 -0.760 -8.535 1.00 54.31 N ATOM 152 CA CYS A 13 1.991 -0.532 -8.241 1.00 75.24 C ATOM 153 C CYS A 13 1.255 -1.854 -8.046 1.00 21.12 C ATOM 154 O CYS A 13 1.680 -2.893 -8.553 1.00 43.05 O ATOM 155 CB CYS A 13 1.336 0.266 -9.370 1.00 11.42 C ATOM 156 SG CYS A 13 1.870 2.007 -9.455 1.00 72.53 S ATOM 0 H CYS A 13 3.742 -0.276 -9.366 1.00 54.31 H new ATOM 0 HA CYS A 13 1.927 0.040 -7.315 1.00 75.24 H new ATOM 0 HB2 CYS A 13 1.559 -0.219 -10.320 1.00 11.42 H new ATOM 0 HB3 CYS A 13 0.254 0.234 -9.243 1.00 11.42 H new TER 161 CYS A 13