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+ -161:sc= -0.0706 (180deg=-0.777) 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 Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.953 0.166 0.254 1.00 1.14 N ATOM 2 CA ILE A 1 2.527 0.080 -1.083 1.00 14.30 C ATOM 3 C ILE A 1 2.118 1.276 -1.936 1.00 61.05 C ATOM 4 O ILE A 1 1.342 1.142 -2.882 1.00 62.34 O ATOM 5 CB ILE A 1 2.097 -1.216 -1.796 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.329 -2.425 -0.889 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.855 -1.376 -3.106 1.00 63.22 C ATOM 8 CD1 ILE A 1 3.782 -2.637 -0.525 1.00 71.50 C ATOM 0 H1 ILE A 1 2.482 -0.455 0.899 1.00 1.14 H new ATOM 0 H2 ILE A 1 2.009 1.147 0.594 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.957 -0.133 0.224 1.00 1.14 H new ATOM 0 HA ILE A 1 3.610 0.078 -0.962 1.00 14.30 H new ATOM 0 HB ILE A 1 1.032 -1.154 -2.020 1.00 43.05 H new ATOM 0 HG12 ILE A 1 1.748 -2.300 0.025 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.953 -3.319 -1.386 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.540 -2.296 -3.598 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.643 -0.526 -3.755 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.925 -1.420 -2.904 1.00 63.22 H new ATOM 0 HD11 ILE A 1 3.872 -3.511 0.120 1.00 71.50 H new ATOM 0 HD12 ILE A 1 4.365 -2.794 -1.432 1.00 71.50 H new ATOM 0 HD13 ILE A 1 4.157 -1.759 0.000 1.00 71.50 H new 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 H CYS A 2 3.292 2.574 -0.814 1.00 13.51 H new 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 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 ATOM 123 N TYR A 11 7.920 2.502 -7.932 1.00 23.51 N ATOM 124 CA TYR A 11 7.608 1.446 -6.976 1.00 21.13 C ATOM 125 C TYR A 11 6.874 0.295 -7.656 1.00 1.03 C ATOM 126 O TYR A 11 6.386 0.430 -8.777 1.00 53.40 O ATOM 127 CB TYR A 11 6.761 2.001 -5.830 1.00 73.40 C ATOM 128 CG TYR A 11 7.074 1.378 -4.489 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.125 0.619 -3.813 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.320 1.546 -3.896 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.407 0.048 -2.587 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.611 0.978 -2.671 1.00 45.15 C ATOM 133 CZ TYR A 11 7.651 0.230 -2.021 1.00 62.35 C ATOM 134 OH TYR A 11 7.936 -0.336 -0.799 1.00 62.52 O ATOM 0 H TYR A 11 7.175 2.698 -8.601 1.00 23.51 H new ATOM 0 HA TYR A 11 8.547 1.066 -6.573 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.914 3.078 -5.765 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.707 1.842 -6.058 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.150 0.473 -4.254 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.074 2.131 -4.402 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.658 -0.537 -2.075 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.584 1.119 -2.225 1.00 45.15 H new ATOM 0 HH TYR A 11 8.855 -0.113 -0.542 1.00 62.52 H new ATOM 144 N GLY A 12 6.799 -0.840 -6.967 1.00 34.32 N ATOM 145 CA GLY A 12 6.123 -1.999 -7.518 1.00 55.53 C ATOM 146 C GLY A 12 4.809 -2.290 -6.821 1.00 15.22 C ATOM 147 O GLY A 12 4.724 -3.199 -5.994 1.00 31.41 O ATOM 0 H GLY A 12 7.195 -0.977 -6.037 1.00 34.32 H new ATOM 0 HA2 GLY A 12 5.939 -1.838 -8.580 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.775 -2.869 -7.436 1.00 55.53 H new ATOM 151 N CYS A 13 3.781 -1.515 -7.152 1.00 54.31 N ATOM 152 CA CYS A 13 2.464 -1.692 -6.550 1.00 75.24 C ATOM 153 C CYS A 13 1.582 -2.580 -7.423 1.00 21.12 C ATOM 154 O CYS A 13 0.812 -3.395 -6.916 1.00 43.05 O ATOM 155 CB CYS A 13 1.791 -0.335 -6.339 1.00 11.42 C ATOM 156 SG CYS A 13 1.395 0.547 -7.883 1.00 72.53 S ATOM 0 H CYS A 13 3.835 -0.758 -7.834 1.00 54.31 H new ATOM 0 HA CYS A 13 2.596 -2.179 -5.584 1.00 75.24 H new ATOM 0 HB2 CYS A 13 0.872 -0.482 -5.771 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.444 0.292 -5.732 1.00 11.42 H new TER 161 CYS A 13