USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.28 K(o=-0.28,f=-3.5!) USER MOD Single : A 11 ASN : amide:sc= -0.643 K(o=-0.64,f=-0.031) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.362 5.273 -1.253 1.00 15.51 N ATOM 19 CA CYS A 3 3.095 6.329 -0.284 1.00 44.21 C ATOM 20 C CYS A 3 2.116 7.353 -0.852 1.00 4.42 C ATOM 21 O CYS A 3 2.129 7.644 -2.048 1.00 64.44 O ATOM 22 CB CYS A 3 4.398 7.021 0.119 1.00 43.41 C ATOM 23 SG CYS A 3 5.223 6.273 1.560 1.00 22.54 S ATOM 0 HA CYS A 3 2.646 5.874 0.599 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.083 7.003 -0.728 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.188 8.068 0.337 1.00 43.41 H new ATOM 28 N CYS A 4 1.269 7.897 0.016 1.00 45.42 N ATOM 29 CA CYS A 4 0.283 8.888 -0.397 1.00 72.31 C ATOM 30 C CYS A 4 0.197 10.025 0.617 1.00 52.41 C ATOM 31 O CYS A 4 0.106 11.194 0.248 1.00 52.24 O ATOM 32 CB CYS A 4 -1.090 8.234 -0.564 1.00 5.11 C ATOM 33 SG CYS A 4 -1.141 6.925 -1.830 1.00 11.23 S ATOM 0 H CYS A 4 1.246 7.668 1.010 1.00 45.42 H new ATOM 0 HA CYS A 4 0.600 9.301 -1.355 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.398 7.812 0.392 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.818 9.003 -0.822 1.00 5.11 H new ATOM 38 N ASN A 5 0.227 9.671 1.898 1.00 53.30 N ATOM 39 CA ASN A 5 0.152 10.661 2.967 1.00 41.42 C ATOM 40 C ASN A 5 1.451 11.455 3.064 1.00 41.32 C ATOM 41 O ASN A 5 2.517 11.004 2.643 1.00 32.22 O ATOM 42 CB ASN A 5 -0.142 9.978 4.304 1.00 24.43 C ATOM 43 CG ASN A 5 0.721 8.751 4.528 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.946 8.844 4.593 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.082 7.593 4.649 1.00 13.55 N ATOM 0 H ASN A 5 0.303 8.706 2.221 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.659 11.351 2.733 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.022 10.687 5.115 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.193 9.691 4.339 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.609 6.733 4.803 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.936 7.563 4.588 1.00 13.55 H new ATOM 52 N PRO A 6 1.362 12.667 3.632 1.00 63.24 N ATOM 53 CA PRO A 6 2.521 13.550 3.799 1.00 22.20 C ATOM 54 C PRO A 6 3.504 13.025 4.841 1.00 51.21 C ATOM 55 O PRO A 6 4.715 13.191 4.703 1.00 71.21 O ATOM 56 CB PRO A 6 1.898 14.867 4.268 1.00 50.30 C ATOM 57 CG PRO A 6 0.615 14.471 4.913 1.00 23.33 C ATOM 58 CD PRO A 6 0.125 13.268 4.156 1.00 53.11 C ATOM 0 HA PRO A 6 3.101 13.640 2.881 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.551 15.386 4.970 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.728 15.544 3.431 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.764 14.235 5.967 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.111 15.283 4.868 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.414 12.577 4.805 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.557 13.549 3.353 1.00 53.11 H new ATOM 66 N ALA A 7 2.974 12.391 5.881 1.00 72.43 N ATOM 67 CA ALA A 7 3.805 11.840 6.944 1.00 32.24 C ATOM 68 C ALA A 7 4.919 10.968 6.374 1.00 71.15 C ATOM 69 O ALA A 7 6.030 10.937 6.904 1.00 70.45 O ATOM 70 CB ALA A 7 2.954 11.041 7.920 1.00 22.10 C ATOM 0 H ALA A 7 1.973 12.246 6.010 1.00 72.43 H new ATOM 0 HA ALA A 7 4.266 12.671 7.478 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.588 10.636 8.708 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.198 11.691 8.361 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.465 10.223 7.391 1.00 22.10 H new ATOM 76 N CYS A 8 4.614 10.260 5.292 1.00 61.15 N ATOM 77 CA CYS A 8 5.588 9.386 4.650 1.00 74.04 C ATOM 78 C CYS A 8 6.865 10.150 4.313 1.00 74.24 C ATOM 79 O CYS A 8 7.972 9.646 4.503 1.00 71.41 O ATOM 80 CB CYS A 8 4.996 8.774 3.379 1.00 21.33 C ATOM 81 SG CYS A 8 6.189 7.815 2.390 1.00 12.45 S ATOM 0 H CYS A 8 3.699 10.275 4.841 1.00 61.15 H new ATOM 0 HA CYS A 8 5.837 8.587 5.348 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.164 8.126 3.654 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.587 9.573 2.761 1.00 21.33 H new ATOM 86 N GLY A 9 6.703 11.370 3.811 1.00 24.22 N ATOM 87 CA GLY A 9 7.851 12.185 3.456 1.00 23.44 C ATOM 88 C GLY A 9 7.456 13.463 2.744 1.00 15.53 C ATOM 89 O GLY A 9 6.296 13.875 2.759 1.00 0.00 O ATOM 0 H GLY A 9 5.798 11.809 3.644 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.410 12.433 4.358 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.519 11.608 2.816 1.00 23.44 H new ATOM 93 N PRO A 10 8.437 14.116 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.211 15.366 1.372 1.00 2.51 C ATOM 95 C PRO A 10 7.391 15.155 0.104 1.00 23.34 C ATOM 96 O PRO A 10 6.624 16.026 -0.303 1.00 30.02 O ATOM 97 CB PRO A 10 9.626 15.833 1.022 1.00 42.53 C ATOM 98 CG PRO A 10 10.443 14.588 1.002 1.00 73.03 C ATOM 99 CD PRO A 10 9.844 13.684 2.044 1.00 22.30 C ATOM 0 HA PRO A 10 7.643 16.086 1.961 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.649 16.337 0.056 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.003 16.542 1.760 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.417 14.120 0.018 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.488 14.803 1.226 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.930 12.634 1.763 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.340 13.798 3.008 1.00 22.30 H new ATOM 107 N ASN A 11 7.558 13.991 -0.517 1.00 24.10 N ATOM 108 CA ASN A 11 6.832 13.666 -1.739 1.00 45.05 C ATOM 109 C ASN A 11 6.354 12.217 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.100 11.312 -1.344 1.00 4.34 O ATOM 111 CB ASN A 11 7.720 13.905 -2.962 1.00 51.30 C ATOM 112 CG ASN A 11 7.109 13.353 -4.236 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.788 12.706 -5.034 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.821 13.608 -4.433 1.00 44.10 N ATOM 0 H ASN A 11 8.189 13.258 -0.194 1.00 24.10 H new ATOM 0 HA ASN A 11 5.960 14.317 -1.798 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.893 14.975 -3.079 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.693 13.441 -2.798 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.355 13.263 -5.273 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.297 14.148 -3.745 1.00 44.10 H new ATOM 121 N TYR A 12 5.107 12.006 -2.125 1.00 54.12 N ATOM 122 CA TYR A 12 4.529 10.668 -2.152 1.00 50.23 C ATOM 123 C TYR A 12 4.101 10.287 -3.566 1.00 73.04 C ATOM 124 O TYR A 12 4.215 9.132 -3.972 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.589 -1.206 1.00 31.11 C ATOM 126 CG TYR A 12 2.604 11.905 -1.037 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.741 12.651 0.127 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.781 12.401 -2.041 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.079 13.854 0.286 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.117 13.604 -1.891 1.00 20.33 C ATOM 131 CZ TYR A 12 1.269 14.326 -0.726 1.00 21.22 C ATOM 132 OH TYR A 12 0.609 15.523 -0.572 1.00 64.34 O ATOM 0 H TYR A 12 4.477 12.744 -2.440 1.00 54.12 H new ATOM 0 HA TYR A 12 5.292 9.964 -1.821 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.629 9.844 -1.583 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.669 10.243 -0.230 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.375 12.285 0.921 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.658 11.837 -2.954 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.195 14.421 1.198 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.483 13.976 -2.682 1.00 20.33 H new ATOM 0 HH TYR A 12 0.082 15.712 -1.376 1.00 64.34 H new ATOM 142 N GLY A 13 3.608 11.271 -4.313 1.00 12.13 N ATOM 143 CA GLY A 13 3.171 11.021 -5.674 1.00 53.20 C ATOM 144 C GLY A 13 2.210 9.852 -5.770 1.00 31.21 C ATOM 145 O GLY A 13 2.417 8.931 -6.560 1.00 73.11 O ATOM 0 H GLY A 13 3.504 12.236 -4.000 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.690 11.916 -6.068 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.041 10.825 -6.301 1.00 53.20 H new ATOM 149 N CYS A 14 1.157 9.887 -4.961 1.00 53.11 N ATOM 150 CA CYS A 14 0.161 8.823 -4.955 1.00 43.41 C ATOM 151 C CYS A 14 -0.457 8.648 -6.339 1.00 34.45 C ATOM 152 O CYS A 14 -0.916 9.611 -6.952 1.00 72.32 O ATOM 153 CB CYS A 14 -0.934 9.126 -3.930 1.00 54.11 C ATOM 154 SG CYS A 14 -1.959 7.685 -3.489 1.00 10.54 S ATOM 0 H CYS A 14 0.971 10.642 -4.300 1.00 53.11 H new ATOM 0 HA CYS A 14 0.660 7.894 -4.679 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.471 9.520 -3.025 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.580 9.910 -4.325 1.00 54.11 H new ATOM 159 N GLY A 15 -0.464 7.410 -6.826 1.00 12.15 N ATOM 160 CA GLY A 15 -1.028 7.131 -8.134 1.00 44.01 C ATOM 161 C GLY A 15 -2.393 6.477 -8.049 1.00 44.13 C ATOM 162 O GLY A 15 -2.728 5.849 -7.045 1.00 32.54 O ATOM 0 H GLY A 15 -0.089 6.596 -6.338 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.108 8.061 -8.697 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.351 6.480 -8.687 1.00 44.01 H new ATOM 166 N THR A 16 -3.185 6.625 -9.107 1.00 64.31 N ATOM 167 CA THR A 16 -4.521 6.046 -9.148 1.00 34.22 C ATOM 168 C THR A 16 -4.463 4.523 -9.108 1.00 22.24 C ATOM 169 O THR A 16 -5.258 3.879 -8.424 1.00 71.55 O ATOM 170 CB THR A 16 -5.286 6.486 -10.410 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.109 7.891 -10.625 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.769 6.170 -10.282 1.00 64.54 C ATOM 0 H THR A 16 -2.923 7.141 -9.947 1.00 64.31 H new ATOM 0 HA THR A 16 -5.049 6.410 -8.267 1.00 34.22 H new ATOM 0 HB THR A 16 -4.886 5.935 -11.261 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.597 8.163 -11.430 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.288 6.490 -11.185 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.902 5.097 -10.148 1.00 64.54 H new ATOM 0 HG23 THR A 16 -7.180 6.697 -9.421 1.00 64.54 H new ATOM 180 N SER A 17 -3.515 3.953 -9.845 1.00 34.15 N ATOM 181 CA SER A 17 -3.355 2.504 -9.897 1.00 12.03 C ATOM 182 C SER A 17 -2.752 1.978 -8.598 1.00 31.13 C ATOM 183 O SER A 17 -3.104 0.895 -8.130 1.00 33.03 O ATOM 184 CB SER A 17 -2.469 2.109 -11.080 1.00 33.33 C ATOM 185 OG SER A 17 -1.899 0.827 -10.885 1.00 13.43 O ATOM 0 H SER A 17 -2.846 4.472 -10.414 1.00 34.15 H new ATOM 0 HA SER A 17 -4.341 2.059 -10.027 1.00 12.03 H new ATOM 0 HB2 SER A 17 -3.058 2.113 -11.997 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.677 2.847 -11.207 1.00 33.33 H new ATOM 0 HG SER A 17 -1.339 0.597 -11.656 1.00 13.43 H new