USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 93 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 GLY N :NH3+ 146:sc= 0.00309 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.411 K(o=-0.41,f=-3.6!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0304 F(o=-0.63,f=-0.03) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0815 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.682 -1.139 -0.711 1.00 32.21 N ATOM 2 CA GLY A 1 2.631 -0.141 -0.783 1.00 10.01 C ATOM 3 C GLY A 1 3.152 1.224 -1.186 1.00 13.40 C ATOM 4 O GLY A 1 4.215 1.649 -0.732 1.00 54.31 O ATOM 0 H1 GLY A 1 3.468 -1.814 0.051 1.00 32.21 H new ATOM 0 H2 GLY A 1 3.741 -1.647 -1.617 1.00 32.21 H new ATOM 0 H3 GLY A 1 4.591 -0.673 -0.516 1.00 32.21 H new ATOM 0 HA2 GLY A 1 1.876 -0.464 -1.500 1.00 10.01 H new ATOM 0 HA3 GLY A 1 2.138 -0.066 0.187 1.00 10.01 H new ATOM 8 N CYS A 2 2.406 1.912 -2.043 1.00 54.31 N ATOM 9 CA CYS A 2 2.799 3.235 -2.510 1.00 64.22 C ATOM 10 C CYS A 2 2.396 4.309 -1.504 1.00 54.40 C ATOM 11 O CYS A 2 1.259 4.342 -1.035 1.00 74.50 O ATOM 12 CB CYS A 2 2.162 3.529 -3.870 1.00 34.44 C ATOM 13 SG CYS A 2 2.790 2.490 -5.227 1.00 65.03 S ATOM 0 H CYS A 2 1.524 1.574 -2.429 1.00 54.31 H new ATOM 0 HA CYS A 2 3.884 3.249 -2.614 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.084 3.392 -3.791 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.332 4.576 -4.120 1.00 34.44 H new ATOM 18 N CYS A 3 3.338 5.189 -1.177 1.00 15.51 N ATOM 19 CA CYS A 3 3.084 6.264 -0.227 1.00 44.21 C ATOM 20 C CYS A 3 2.116 7.289 -0.812 1.00 4.42 C ATOM 21 O CYS A 3 2.135 7.563 -2.012 1.00 64.44 O ATOM 22 CB CYS A 3 4.395 6.950 0.163 1.00 43.41 C ATOM 23 SG CYS A 3 5.203 6.231 1.628 1.00 22.54 S ATOM 0 H CYS A 3 4.284 5.178 -1.557 1.00 15.51 H new ATOM 0 HA CYS A 3 2.631 5.828 0.664 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.084 6.899 -0.680 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.198 8.005 0.351 1.00 43.41 H new ATOM 28 N CYS A 4 1.270 7.851 0.045 1.00 45.42 N ATOM 29 CA CYS A 4 0.294 8.846 -0.385 1.00 72.31 C ATOM 30 C CYS A 4 0.207 9.992 0.618 1.00 52.41 C ATOM 31 O CYS A 4 0.127 11.159 0.238 1.00 52.24 O ATOM 32 CB CYS A 4 -1.082 8.199 -0.558 1.00 5.11 C ATOM 33 SG CYS A 4 -1.137 6.896 -1.831 1.00 11.23 S ATOM 0 H CYS A 4 1.240 7.634 1.041 1.00 45.42 H new ATOM 0 HA CYS A 4 0.622 9.250 -1.343 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.394 7.774 0.396 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.806 8.973 -0.814 1.00 5.11 H new ATOM 38 N ASN A 5 0.223 9.648 1.902 1.00 53.30 N ATOM 39 CA ASN A 5 0.145 10.649 2.962 1.00 41.42 C ATOM 40 C ASN A 5 1.443 11.445 3.054 1.00 41.32 C ATOM 41 O ASN A 5 2.510 10.992 2.637 1.00 32.22 O ATOM 42 CB ASN A 5 -0.150 9.977 4.305 1.00 24.43 C ATOM 43 CG ASN A 5 0.708 8.749 4.539 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.935 8.817 4.482 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.063 7.619 4.804 1.00 13.55 N ATOM 0 H ASN A 5 0.289 8.686 2.234 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.666 11.336 2.721 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.017 10.692 5.110 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.202 9.694 4.343 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.587 6.760 4.970 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.956 7.610 4.841 1.00 13.55 H new ATOM 52 N PRO A 6 1.353 12.661 3.613 1.00 63.24 N ATOM 53 CA PRO A 6 2.510 13.546 3.774 1.00 22.20 C ATOM 54 C PRO A 6 3.493 13.031 4.820 1.00 51.21 C ATOM 55 O PRO A 6 4.704 13.200 4.684 1.00 71.21 O ATOM 56 CB PRO A 6 1.886 14.867 4.233 1.00 50.30 C ATOM 57 CG PRO A 6 0.603 14.474 4.880 1.00 23.33 C ATOM 58 CD PRO A 6 0.114 13.265 4.131 1.00 53.11 C ATOM 0 HA PRO A 6 3.090 13.629 2.855 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.538 15.391 4.932 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.716 15.538 3.391 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.752 14.245 5.935 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.124 15.285 4.829 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.425 12.579 4.784 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.567 13.540 3.325 1.00 53.11 H new ATOM 66 N ALA A 7 2.963 12.400 5.864 1.00 72.43 N ATOM 67 CA ALA A 7 3.795 11.857 6.931 1.00 32.24 C ATOM 68 C ALA A 7 4.910 10.984 6.367 1.00 71.15 C ATOM 69 O ALA A 7 6.020 10.958 6.900 1.00 70.45 O ATOM 70 CB ALA A 7 2.943 11.063 7.911 1.00 22.10 C ATOM 0 H ALA A 7 1.962 12.253 5.993 1.00 72.43 H new ATOM 0 HA ALA A 7 4.256 12.691 7.460 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.576 10.663 8.703 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.186 11.715 8.347 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.455 10.241 7.386 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.270 5.289 1.00 61.15 N ATOM 77 CA CYS A 8 5.585 9.394 4.653 1.00 74.04 C ATOM 78 C CYS A 8 6.865 10.155 4.322 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.655 4.531 1.00 71.41 O ATOM 80 CB CYS A 8 5.000 8.781 3.380 1.00 21.33 C ATOM 81 SG CYS A 8 6.185 7.782 2.422 1.00 12.45 S ATOM 0 H CYS A 8 3.695 10.281 4.836 1.00 61.15 H new ATOM 0 HA CYS A 8 5.828 8.595 5.354 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.148 8.156 3.649 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.620 9.582 2.746 1.00 21.33 H new ATOM 86 N GLY A 9 6.707 11.370 3.804 1.00 24.22 N ATOM 87 CA GLY A 9 7.858 12.181 3.451 1.00 23.44 C ATOM 88 C GLY A 9 7.467 13.463 2.743 1.00 15.53 C ATOM 89 O GLY A 9 6.309 13.879 2.760 1.00 0.00 O ATOM 0 H GLY A 9 5.803 11.807 3.623 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.418 12.424 4.354 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.523 11.603 2.809 1.00 23.44 H new ATOM 93 N PRO A 10 8.452 14.114 2.105 1.00 44.03 N ATOM 94 CA PRO A 10 8.230 15.366 1.375 1.00 2.51 C ATOM 95 C PRO A 10 7.408 15.162 0.107 1.00 23.34 C ATOM 96 O PRO A 10 6.647 16.039 -0.299 1.00 30.02 O ATOM 97 CB PRO A 10 9.646 15.829 1.026 1.00 42.53 C ATOM 98 CG PRO A 10 10.458 14.580 1.003 1.00 73.03 C ATOM 99 CD PRO A 10 9.856 13.676 2.043 1.00 22.30 C ATOM 0 HA PRO A 10 7.664 16.087 1.966 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.670 16.335 0.061 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.025 16.534 1.765 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.430 14.114 0.018 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.504 14.790 1.227 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.937 12.627 1.759 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.354 13.785 3.007 1.00 22.30 H new ATOM 107 N ASN A 11 7.567 13.998 -0.514 1.00 24.10 N ATOM 108 CA ASN A 11 6.839 13.678 -1.736 1.00 45.05 C ATOM 109 C ASN A 11 6.358 12.230 -1.720 1.00 25.03 C ATOM 110 O ASN A 11 7.101 11.322 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.725 13.920 -2.960 1.00 51.30 C ATOM 112 CG ASN A 11 7.111 13.375 -4.235 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.824 13.637 -4.431 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.786 12.726 -5.034 1.00 44.10 N flip ATOM 0 H ASN A 11 8.194 13.261 -0.191 1.00 24.10 H new ATOM 0 HA ASN A 11 5.968 14.330 -1.792 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.900 14.990 -3.073 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.697 13.453 -2.800 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.772 12.549 -4.843 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.359 12.366 -5.887 1.00 44.10 H new ATOM 121 N TYR A 12 5.112 12.022 -2.130 1.00 54.12 N ATOM 122 CA TYR A 12 4.531 10.685 -2.163 1.00 50.23 C ATOM 123 C TYR A 12 4.110 10.307 -3.579 1.00 73.04 C ATOM 124 O TYR A 12 4.223 9.151 -3.986 1.00 21.33 O ATOM 125 CB TYR A 12 3.328 10.606 -1.222 1.00 31.11 C ATOM 126 CG TYR A 12 2.603 11.923 -1.055 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.733 12.667 0.112 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.788 12.423 -2.063 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.073 13.870 0.270 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.125 13.626 -1.914 1.00 20.33 C ATOM 131 CZ TYR A 12 1.271 14.345 -0.746 1.00 21.22 C ATOM 132 OH TYR A 12 0.611 15.543 -0.594 1.00 64.34 O ATOM 0 H TYR A 12 4.485 12.762 -2.444 1.00 54.12 H new ATOM 0 HA TYR A 12 5.291 9.978 -1.830 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.629 9.861 -1.602 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.664 10.259 -0.245 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.361 12.298 0.909 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.671 11.862 -2.978 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.184 14.435 1.184 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.496 14.001 -2.708 1.00 20.33 H new ATOM 0 HH TYR A 12 0.090 15.734 -1.402 1.00 64.34 H new ATOM 142 N GLY A 13 3.624 11.292 -4.327 1.00 12.13 N ATOM 143 CA GLY A 13 3.193 11.046 -5.691 1.00 53.20 C ATOM 144 C GLY A 13 2.231 9.879 -5.792 1.00 31.21 C ATOM 145 O GLY A 13 2.439 8.959 -6.584 1.00 73.11 O ATOM 0 H GLY A 13 3.521 12.257 -4.013 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.715 11.943 -6.085 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.065 10.849 -6.315 1.00 53.20 H new ATOM 149 N CYS A 14 1.173 9.915 -4.989 1.00 53.11 N ATOM 150 CA CYS A 14 0.175 8.852 -4.989 1.00 43.41 C ATOM 151 C CYS A 14 -0.472 8.714 -6.365 1.00 34.45 C ATOM 152 O CYS A 14 -1.060 9.662 -6.884 1.00 72.32 O ATOM 153 CB CYS A 14 -0.897 9.131 -3.934 1.00 54.11 C ATOM 154 SG CYS A 14 -1.908 7.679 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.984 10.670 -4.329 1.00 53.11 H new ATOM 0 HA CYS A 14 0.677 7.915 -4.748 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.415 9.507 -3.032 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.553 9.922 -4.298 1.00 54.11 H new ATOM 159 N GLY A 15 -0.359 7.524 -6.948 1.00 12.15 N ATOM 160 CA GLY A 15 -0.937 7.283 -8.258 1.00 44.01 C ATOM 161 C GLY A 15 -2.252 6.533 -8.181 1.00 44.13 C ATOM 162 O GLY A 15 -2.636 6.043 -7.118 1.00 32.54 O ATOM 0 H GLY A 15 0.122 6.724 -6.537 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.095 8.236 -8.763 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.232 6.714 -8.864 1.00 44.01 H new ATOM 166 N THR A 16 -2.947 6.443 -9.311 1.00 64.31 N ATOM 167 CA THR A 16 -4.228 5.750 -9.367 1.00 34.22 C ATOM 168 C THR A 16 -4.034 4.238 -9.392 1.00 22.24 C ATOM 169 O THR A 16 -4.653 3.510 -8.617 1.00 71.55 O ATOM 170 CB THR A 16 -5.041 6.173 -10.605 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.263 7.049 -11.427 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.331 6.867 -10.194 1.00 64.54 C ATOM 0 H THR A 16 -2.644 6.842 -10.200 1.00 64.31 H new ATOM 0 HA THR A 16 -4.778 6.028 -8.468 1.00 34.22 H new ATOM 0 HB THR A 16 -5.294 5.276 -11.170 1.00 10.45 H new ATOM 0 HG1 THR A 16 -4.787 7.312 -12.213 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.888 7.157 -11.085 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.935 6.187 -9.594 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.095 7.756 -9.609 1.00 64.54 H new ATOM 180 N SER A 17 -3.171 3.772 -10.289 1.00 34.15 N ATOM 181 CA SER A 17 -2.898 2.345 -10.417 1.00 12.03 C ATOM 182 C SER A 17 -2.425 1.761 -9.089 1.00 31.13 C ATOM 183 O SER A 17 -2.753 0.625 -8.745 1.00 33.03 O ATOM 184 CB SER A 17 -1.844 2.100 -11.499 1.00 33.33 C ATOM 185 OG SER A 17 -1.298 0.798 -11.394 1.00 13.43 O ATOM 0 H SER A 17 -2.649 4.361 -10.938 1.00 34.15 H new ATOM 0 HA SER A 17 -3.825 1.848 -10.704 1.00 12.03 H new ATOM 0 HB2 SER A 17 -2.292 2.231 -12.484 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.048 2.840 -11.410 1.00 33.33 H new ATOM 0 HG SER A 17 -0.628 0.666 -12.097 1.00 13.43 H new ATOM 191 N CYS A 18 -1.650 2.546 -8.348 1.00 24.35 N ATOM 192 CA CYS A 18 -1.130 2.109 -7.058 1.00 32.23 C ATOM 193 C CYS A 18 -1.692 2.965 -5.926 1.00 51.32 C ATOM 194 O CYS A 18 -1.317 4.127 -5.768 1.00 43.40 O ATOM 195 CB CYS A 18 0.399 2.175 -7.052 1.00 31.43 C ATOM 196 SG CYS A 18 1.178 1.232 -5.703 1.00 43.15 S ATOM 0 H CYS A 18 -1.368 3.488 -8.619 1.00 24.35 H new ATOM 0 HA CYS A 18 -1.443 1.077 -6.899 1.00 32.23 H new ATOM 0 HB2 CYS A 18 0.772 1.801 -8.005 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.707 3.218 -6.977 1.00 31.43 H new ATOM 201 N SER A 19 -2.593 2.382 -5.142 1.00 20.21 N ATOM 202 CA SER A 19 -3.210 3.091 -4.028 1.00 3.43 C ATOM 203 C SER A 19 -2.149 3.629 -3.072 1.00 20.23 C ATOM 204 O SER A 19 -2.454 4.019 -1.946 1.00 74.33 O ATOM 205 CB SER A 19 -4.169 2.167 -3.275 1.00 33.43 C ATOM 206 OG SER A 19 -5.472 2.223 -3.830 1.00 15.52 O ATOM 0 H SER A 19 -2.912 1.420 -5.258 1.00 20.21 H new ATOM 0 HA SER A 19 -3.771 3.933 -4.432 1.00 3.43 H new ATOM 0 HB2 SER A 19 -3.798 1.143 -3.313 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.205 2.454 -2.224 1.00 33.43 H new ATOM 0 HG SER A 19 -6.066 1.623 -3.332 1.00 15.52 H new TER 212 SER A 19