USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 46 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 3 CYS SG : rot 180:sc= -0.0357 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 ----------------------------------------------------------------- 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 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 0 HG CYS A 3 1.354 1.772 -8.367 1.00 25.22 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