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= -0.416 K(o=-0.42,f=-3.5!) USER MOD Single : A 11 ASN : amide:sc= -0.625 K(o=-0.63,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 3.339 5.228 -1.213 1.00 15.51 N ATOM 19 CA CYS A 3 3.091 6.301 -0.258 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.326 -0.833 1.00 4.42 C ATOM 21 O CYS A 3 2.136 7.612 -2.031 1.00 64.44 O ATOM 22 CB CYS A 3 4.405 6.986 0.123 1.00 43.41 C ATOM 23 SG CYS A 3 5.224 6.265 1.581 1.00 22.54 S ATOM 0 HA CYS A 3 2.645 5.864 0.635 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.088 6.936 -0.725 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.210 8.041 0.314 1.00 43.41 H new ATOM 28 N CYS A 4 1.270 7.877 0.028 1.00 45.42 N ATOM 29 CA CYS A 4 0.290 8.870 -0.392 1.00 72.31 C ATOM 30 C CYS A 4 0.202 10.011 0.618 1.00 52.41 C ATOM 31 O CYS A 4 0.116 11.179 0.246 1.00 52.24 O ATOM 32 CB CYS A 4 -1.085 8.221 -0.563 1.00 5.11 C ATOM 33 SG CYS A 4 -1.131 6.898 -1.816 1.00 11.23 S ATOM 0 H CYS A 4 1.242 7.652 1.022 1.00 45.42 H new ATOM 0 HA CYS A 4 0.614 9.279 -1.349 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.403 7.811 0.395 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.807 8.991 -0.836 1.00 5.11 H new ATOM 38 N ASN A 5 0.224 9.660 1.901 1.00 53.30 N ATOM 39 CA ASN A 5 0.148 10.653 2.966 1.00 41.42 C ATOM 40 C ASN A 5 1.445 11.451 3.060 1.00 41.32 C ATOM 41 O ASN A 5 2.511 11.001 2.640 1.00 32.22 O ATOM 42 CB ASN A 5 -0.145 9.974 4.305 1.00 24.43 C ATOM 43 CG ASN A 5 0.717 8.747 4.531 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.944 8.815 4.458 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.077 7.617 4.808 1.00 13.55 N ATOM 0 H ASN A 5 0.294 8.696 2.227 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.664 11.341 2.730 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.021 10.685 5.114 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.196 9.688 4.342 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.604 6.759 4.970 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.942 7.607 4.858 1.00 13.55 H new ATOM 52 N PRO A 6 1.353 12.664 3.626 1.00 63.24 N ATOM 53 CA PRO A 6 2.510 13.549 3.791 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.030 4.832 1.00 51.21 C ATOM 55 O PRO A 6 4.706 13.198 4.693 1.00 71.21 O ATOM 56 CB PRO A 6 1.885 14.867 4.256 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.469 4.904 1.00 23.33 C ATOM 58 CD PRO A 6 0.115 13.263 4.150 1.00 53.11 C ATOM 0 HA PRO A 6 3.090 13.637 2.872 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.537 15.389 4.956 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.713 15.541 3.417 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.753 14.236 5.958 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.126 15.279 4.858 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.421 12.572 4.801 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.568 13.540 3.347 1.00 53.11 H new ATOM 66 N ALA A 7 2.967 12.397 5.875 1.00 72.43 N ATOM 67 CA ALA A 7 3.801 11.850 6.938 1.00 32.24 C ATOM 68 C ALA A 7 4.914 10.977 6.369 1.00 71.15 C ATOM 69 O ALA A 7 6.026 10.948 6.898 1.00 70.45 O ATOM 70 CB ALA A 7 2.951 11.055 7.919 1.00 22.10 C ATOM 0 H ALA A 7 1.966 12.251 6.006 1.00 72.43 H new ATOM 0 HA ALA A 7 4.264 12.682 7.468 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.586 10.652 8.708 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.197 11.707 8.359 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.460 10.235 7.394 1.00 22.10 H new ATOM 76 N CYS A 8 4.608 10.266 5.290 1.00 61.15 N ATOM 77 CA CYS A 8 5.582 9.390 4.649 1.00 74.04 C ATOM 78 C CYS A 8 6.862 10.151 4.317 1.00 74.24 C ATOM 79 O CYS A 8 7.967 9.647 4.516 1.00 71.41 O ATOM 80 CB CYS A 8 4.991 8.781 3.376 1.00 21.33 C ATOM 81 SG CYS A 8 6.184 7.820 2.389 1.00 12.45 S ATOM 0 H CYS A 8 3.693 10.279 4.840 1.00 61.15 H new ATOM 0 HA CYS A 8 5.828 8.589 5.346 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.157 8.135 3.649 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.585 9.581 2.757 1.00 21.33 H new ATOM 86 N GLY A 9 6.705 11.370 3.809 1.00 24.22 N ATOM 87 CA GLY A 9 7.855 12.181 3.457 1.00 23.44 C ATOM 88 C GLY A 9 7.465 13.463 2.748 1.00 15.53 C ATOM 89 O GLY A 9 6.307 13.881 2.766 1.00 0.00 O ATOM 0 H GLY A 9 5.801 11.810 3.635 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.414 12.425 4.360 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.521 11.603 2.816 1.00 23.44 H new ATOM 93 N PRO A 10 8.449 14.112 2.108 1.00 44.03 N ATOM 94 CA PRO A 10 8.228 15.364 1.378 1.00 2.51 C ATOM 95 C PRO A 10 7.405 15.159 0.111 1.00 23.34 C ATOM 96 O PRO A 10 6.643 16.036 -0.294 1.00 30.02 O ATOM 97 CB PRO A 10 9.644 15.825 1.027 1.00 42.53 C ATOM 98 CG PRO A 10 10.455 14.575 1.004 1.00 73.03 C ATOM 99 CD PRO A 10 9.854 13.672 2.044 1.00 22.30 C ATOM 0 HA PRO A 10 7.664 16.086 1.969 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.668 16.330 0.061 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.025 16.531 1.765 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.426 14.109 0.019 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.501 14.785 1.227 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.934 12.623 1.760 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.780 3.007 1.00 22.30 H new ATOM 107 N ASN A 11 7.562 13.994 -0.510 1.00 24.10 N ATOM 108 CA ASN A 11 6.833 13.675 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.357 12.226 -1.718 1.00 25.03 C ATOM 110 O ASN A 11 7.103 11.320 -1.344 1.00 4.34 O ATOM 111 CB ASN A 11 7.715 13.923 -2.957 1.00 51.30 C ATOM 112 CG ASN A 11 7.099 13.380 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.773 12.734 -5.034 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.811 13.641 -4.425 1.00 44.10 N ATOM 0 H ASN A 11 8.187 13.256 -0.187 1.00 24.10 H new ATOM 0 HA ASN A 11 5.960 14.325 -1.785 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.887 14.994 -3.067 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.689 13.458 -2.800 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.342 13.302 -5.265 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.291 14.181 -3.733 1.00 44.10 H new ATOM 121 N TYR A 12 5.111 12.014 -2.129 1.00 54.12 N ATOM 122 CA TYR A 12 4.536 10.674 -2.162 1.00 50.23 C ATOM 123 C TYR A 12 4.115 10.297 -3.580 1.00 73.04 C ATOM 124 O TYR A 12 4.233 9.144 -3.988 1.00 21.33 O ATOM 125 CB TYR A 12 3.332 10.590 -1.222 1.00 31.11 C ATOM 126 CG TYR A 12 2.604 11.904 -1.053 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.734 12.648 0.115 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.785 12.402 -2.058 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.069 13.849 0.274 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.118 13.602 -1.908 1.00 20.33 C ATOM 131 CZ TYR A 12 1.262 14.321 -0.740 1.00 21.22 C ATOM 132 OH TYR A 12 0.598 15.518 -0.586 1.00 64.34 O ATOM 0 H TYR A 12 4.481 12.752 -2.443 1.00 54.12 H new ATOM 0 HA TYR A 12 5.299 9.970 -1.829 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.635 9.844 -1.604 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.668 10.242 -0.245 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.365 12.281 0.911 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.668 11.841 -2.973 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.181 14.415 1.187 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.487 13.975 -2.701 1.00 20.33 H new ATOM 0 HH TYR A 12 0.073 15.707 -1.392 1.00 64.34 H new ATOM 142 N GLY A 13 3.624 11.283 -4.326 1.00 12.13 N ATOM 143 CA GLY A 13 3.193 11.036 -5.690 1.00 53.20 C ATOM 144 C GLY A 13 2.235 9.866 -5.792 1.00 31.21 C ATOM 145 O GLY A 13 2.448 8.947 -6.584 1.00 73.11 O ATOM 0 H GLY A 13 3.517 12.247 -4.010 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.712 11.931 -6.083 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.065 10.843 -6.314 1.00 53.20 H new ATOM 149 N CYS A 14 1.177 9.896 -4.988 1.00 53.11 N ATOM 150 CA CYS A 14 0.183 8.829 -4.990 1.00 43.41 C ATOM 151 C CYS A 14 -0.454 8.681 -6.368 1.00 34.45 C ATOM 152 O CYS A 14 -1.104 9.600 -6.865 1.00 72.32 O ATOM 153 CB CYS A 14 -0.898 9.109 -3.943 1.00 54.11 C ATOM 154 SG CYS A 14 -1.898 7.654 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.986 10.648 -4.326 1.00 53.11 H new ATOM 0 HA CYS A 14 0.688 7.896 -4.741 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.424 9.498 -3.042 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.559 9.890 -4.318 1.00 54.11 H new ATOM 159 N GLY A 15 -0.261 7.517 -6.980 1.00 12.15 N ATOM 160 CA GLY A 15 -0.823 7.269 -8.296 1.00 44.01 C ATOM 161 C GLY A 15 -2.041 6.368 -8.246 1.00 44.13 C ATOM 162 O GLY A 15 -2.210 5.591 -7.305 1.00 32.54 O ATOM 0 H GLY A 15 0.274 6.741 -6.589 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.096 8.219 -8.756 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.064 6.814 -8.932 1.00 44.01 H new ATOM 166 N THR A 16 -2.895 6.472 -9.259 1.00 64.31 N ATOM 167 CA THR A 16 -4.105 5.663 -9.326 1.00 34.22 C ATOM 168 C THR A 16 -3.772 4.195 -9.569 1.00 22.24 C ATOM 169 O THR A 16 -4.410 3.304 -9.010 1.00 71.55 O ATOM 170 CB THR A 16 -5.050 6.155 -10.439 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.162 7.582 -10.390 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.428 5.527 -10.296 1.00 64.54 C ATOM 0 H THR A 16 -2.771 7.110 -10.045 1.00 64.31 H new ATOM 0 HA THR A 16 -4.606 5.765 -8.364 1.00 34.22 H new ATOM 0 HB THR A 16 -4.631 5.857 -11.400 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.763 7.888 -11.101 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.077 5.889 -11.093 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.342 4.442 -10.363 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.853 5.798 -9.330 1.00 64.54 H new ATOM 180 N SER A 17 -2.770 3.952 -10.407 1.00 34.15 N ATOM 181 CA SER A 17 -2.353 2.591 -10.727 1.00 12.03 C ATOM 182 C SER A 17 -1.384 2.059 -9.676 1.00 31.13 C ATOM 183 O SER A 17 -1.410 0.875 -9.334 1.00 33.03 O ATOM 184 CB SER A 17 -1.700 2.547 -12.110 1.00 33.33 C ATOM 185 OG SER A 17 -2.645 2.819 -13.130 1.00 13.43 O ATOM 0 H SER A 17 -2.231 4.680 -10.877 1.00 34.15 H new ATOM 0 HA SER A 17 -3.240 1.957 -10.732 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.891 3.275 -12.157 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.255 1.565 -12.274 1.00 33.33 H new ATOM 0 HG SER A 17 -2.202 2.786 -14.004 1.00 13.43 H new