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= 0.0352 USER MOD Single : A 4 ASN : amide:sc= -0.0999 X(o=-0.1,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.0147 K(o=0.015,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.648 2.446 -1.595 1.00 13.51 N ATOM 21 CA CYS A 2 2.342 3.667 -2.330 1.00 21.12 C ATOM 22 C CYS A 2 3.273 3.831 -3.526 1.00 62.32 C ATOM 23 O CYS A 2 4.481 4.011 -3.368 1.00 1.20 O ATOM 24 CB CYS A 2 2.458 4.883 -1.409 1.00 22.33 C ATOM 25 SG CYS A 2 1.721 6.405 -2.089 1.00 31.11 S ATOM 0 HA CYS A 2 1.318 3.593 -2.697 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.977 4.653 -0.458 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.511 5.066 -1.197 1.00 22.33 H new ATOM 30 N CYS A 3 2.703 3.769 -4.725 1.00 74.24 N ATOM 31 CA CYS A 3 3.482 3.909 -5.950 1.00 62.44 C ATOM 32 C CYS A 3 3.186 5.242 -6.632 1.00 75.43 C ATOM 33 O CYS A 3 3.221 5.346 -7.857 1.00 43.11 O ATOM 34 CB CYS A 3 3.176 2.756 -6.908 1.00 42.32 C ATOM 35 SG CYS A 3 1.409 2.566 -7.305 1.00 25.22 S ATOM 0 H CYS A 3 1.705 3.623 -4.874 1.00 74.24 H new ATOM 0 HA CYS A 3 4.539 3.882 -5.685 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.730 2.910 -7.834 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.540 1.827 -6.469 1.00 42.32 H new ATOM 0 HG CYS A 3 1.253 1.567 -8.123 1.00 25.22 H new ATOM 40 N ASN A 4 2.896 6.260 -5.827 1.00 45.11 N ATOM 41 CA ASN A 4 2.595 7.586 -6.353 1.00 62.00 C ATOM 42 C ASN A 4 3.874 8.389 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.932 8.077 -6.024 1.00 42.42 O ATOM 44 CB ASN A 4 1.664 8.337 -5.397 1.00 1.22 C ATOM 45 CG ASN A 4 0.200 8.111 -5.721 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.561 9.061 -5.902 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.201 6.847 -5.794 1.00 5.23 N ATOM 0 H ASN A 4 2.863 6.192 -4.810 1.00 45.11 H new ATOM 0 HA ASN A 4 2.097 7.464 -7.315 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.861 8.015 -4.374 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.883 9.404 -5.443 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.175 6.632 -6.008 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.465 6.091 -5.637 1.00 5.23 H new ATOM 54 N PRO A 5 3.777 9.450 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.915 10.321 -7.690 1.00 2.01 C ATOM 56 C PRO A 5 5.344 11.158 -6.491 1.00 61.25 C ATOM 57 O PRO A 5 6.519 11.488 -6.340 1.00 43.04 O ATOM 58 CB PRO A 5 4.382 11.221 -8.809 1.00 63.32 C ATOM 59 CG PRO A 5 2.906 11.237 -8.611 1.00 4.15 C ATOM 60 CD PRO A 5 2.546 9.882 -8.069 1.00 44.44 C ATOM 0 HA PRO A 5 5.801 9.751 -7.969 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.801 12.225 -8.743 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.645 10.829 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.614 12.025 -7.917 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.388 11.432 -9.550 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.702 9.935 -7.382 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.266 9.192 -8.865 1.00 44.44 H new ATOM 68 N ALA A 6 4.382 11.501 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.661 12.299 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.174 11.425 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.983 11.864 -2.495 1.00 54.31 O ATOM 72 CB ALA A 6 3.413 13.055 -4.020 1.00 60.01 C ATOM 0 H ALA A 6 3.403 11.239 -5.751 1.00 74.14 H new ATOM 0 HA ALA A 6 5.440 13.019 -4.702 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.635 13.647 -3.132 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.091 13.716 -4.825 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.618 12.345 -3.793 1.00 60.01 H new ATOM 78 N CYS A 7 4.697 10.185 -3.262 1.00 72.21 N ATOM 79 CA CYS A 7 5.106 9.250 -2.221 1.00 63.12 C ATOM 80 C CYS A 7 6.588 8.911 -2.347 1.00 45.43 C ATOM 81 O CYS A 7 7.260 8.639 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.271 7.969 -2.301 1.00 12.42 C ATOM 83 SG CYS A 7 2.821 7.958 -1.197 1.00 64.43 S ATOM 0 H CYS A 7 4.027 9.805 -3.931 1.00 72.21 H new ATOM 0 HA CYS A 7 4.940 9.725 -1.254 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.934 7.831 -3.328 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.907 7.118 -2.057 1.00 12.42 H new ATOM 88 N GLY A 8 7.092 8.930 -3.577 1.00 13.31 N ATOM 89 CA GLY A 8 8.492 8.624 -3.809 1.00 65.02 C ATOM 90 C GLY A 8 8.765 8.214 -5.243 1.00 43.52 C ATOM 91 O GLY A 8 7.944 8.420 -6.137 1.00 15.23 O ATOM 0 H GLY A 8 6.557 9.152 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.097 9.496 -3.562 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.801 7.821 -3.139 1.00 65.02 H new ATOM 95 N PRO A 9 9.944 7.620 -5.478 1.00 54.12 N ATOM 96 CA PRO A 9 10.351 7.169 -6.813 1.00 64.34 C ATOM 97 C PRO A 9 9.541 5.970 -7.292 1.00 13.24 C ATOM 98 O PRO A 9 8.553 5.587 -6.666 1.00 40.04 O ATOM 99 CB PRO A 9 11.820 6.780 -6.624 1.00 55.01 C ATOM 100 CG PRO A 9 11.939 6.442 -5.177 1.00 74.23 C ATOM 101 CD PRO A 9 10.971 7.342 -4.460 1.00 42.12 C ATOM 0 HA PRO A 9 10.193 7.939 -7.568 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.089 5.931 -7.252 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.485 7.600 -6.895 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.701 5.393 -5.000 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.957 6.602 -4.821 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.545 6.856 -3.582 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.453 8.257 -4.115 1.00 42.12 H new ATOM 109 N ASN A 10 9.966 5.381 -8.405 1.00 41.13 N ATOM 110 CA ASN A 10 9.279 4.223 -8.967 1.00 74.12 C ATOM 111 C ASN A 10 9.085 3.139 -7.911 1.00 52.11 C ATOM 112 O ASN A 10 9.973 2.886 -7.097 1.00 61.40 O ATOM 113 CB ASN A 10 10.066 3.662 -10.153 1.00 44.45 C ATOM 114 CG ASN A 10 11.513 3.373 -9.800 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.358 4.267 -9.815 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.803 2.116 -9.480 1.00 25.43 N ATOM 0 H ASN A 10 10.782 5.686 -8.935 1.00 41.13 H new ATOM 0 HA ASN A 10 8.297 4.547 -9.313 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.590 2.746 -10.501 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.031 4.373 -10.978 1.00 44.45 H new ATOM 0 HD21 ASN A 10 12.759 1.860 -9.233 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.069 1.407 -9.481 1.00 25.43 H new