USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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+ -101:sc= 0.0485 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.372 K(o=-0.37,f=-3.6!) USER MOD Single : A 11 ASN : amide:sc= -0.631 K(o=-0.63,f=-0.033) 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.751 -0.917 0.220 1.00 32.21 N ATOM 2 CA GLY A 1 2.711 -0.169 -0.462 1.00 10.01 C ATOM 3 C GLY A 1 3.166 1.219 -0.865 1.00 13.40 C ATOM 4 O GLY A 1 4.102 1.768 -0.284 1.00 54.31 O ATOM 0 H1 GLY A 1 4.189 -1.587 -0.444 1.00 32.21 H new ATOM 0 H2 GLY A 1 4.474 -0.260 0.577 1.00 32.21 H new ATOM 0 H3 GLY A 1 3.336 -1.441 1.017 1.00 32.21 H new ATOM 0 HA2 GLY A 1 2.396 -0.717 -1.350 1.00 10.01 H new ATOM 0 HA3 GLY A 1 1.840 -0.088 0.188 1.00 10.01 H new ATOM 8 N CYS A 2 2.503 1.789 -1.866 1.00 54.31 N ATOM 9 CA CYS A 2 2.844 3.122 -2.350 1.00 64.22 C ATOM 10 C CYS A 2 2.462 4.186 -1.326 1.00 54.40 C ATOM 11 O CYS A 2 1.407 4.108 -0.696 1.00 74.50 O ATOM 12 CB CYS A 2 2.141 3.401 -3.680 1.00 34.44 C ATOM 13 SG CYS A 2 2.468 2.157 -4.969 1.00 65.03 S ATOM 0 H CYS A 2 1.726 1.348 -2.358 1.00 54.31 H new ATOM 0 HA CYS A 2 3.923 3.161 -2.503 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.066 3.455 -3.506 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.454 4.379 -4.046 1.00 34.44 H new ATOM 18 N CYS A 3 3.327 5.182 -1.166 1.00 15.51 N ATOM 19 CA CYS A 3 3.080 6.264 -0.219 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.292 -0.806 1.00 4.42 C ATOM 21 O CYS A 3 2.147 7.575 -2.004 1.00 64.44 O ATOM 22 CB CYS A 3 4.397 6.943 0.164 1.00 43.41 C ATOM 23 SG CYS A 3 5.203 6.227 1.632 1.00 22.54 S ATOM 0 H CYS A 3 4.205 5.263 -1.679 1.00 15.51 H new ATOM 0 HA CYS A 3 2.625 5.836 0.674 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.084 6.882 -0.680 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.208 8.001 0.346 1.00 43.41 H new ATOM 28 N CYS A 4 1.263 7.848 0.047 1.00 45.42 N ATOM 29 CA CYS A 4 0.291 8.846 -0.385 1.00 72.31 C ATOM 30 C CYS A 4 0.205 9.991 0.619 1.00 52.41 C ATOM 31 O CYS A 4 0.126 11.158 0.238 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.202 -0.561 1.00 5.11 C ATOM 33 SG CYS A 4 -1.137 6.888 -1.822 1.00 11.23 S ATOM 0 H CYS A 4 1.224 7.624 1.041 1.00 45.42 H new ATOM 0 HA CYS A 4 0.621 9.250 -1.342 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.406 7.786 0.395 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.806 8.976 -0.829 1.00 5.11 H new ATOM 38 N ASN A 5 0.221 9.649 1.903 1.00 53.30 N ATOM 39 CA ASN A 5 0.144 10.648 2.962 1.00 41.42 C ATOM 40 C ASN A 5 1.442 11.444 3.054 1.00 41.32 C ATOM 41 O ASN A 5 2.509 10.991 2.637 1.00 32.22 O ATOM 42 CB ASN A 5 -0.153 9.978 4.304 1.00 24.43 C ATOM 43 CG ASN A 5 0.705 8.750 4.539 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.934 8.820 4.504 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.059 7.614 4.778 1.00 13.55 N ATOM 0 H ASN A 5 0.287 8.687 2.235 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.667 11.335 2.720 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.013 10.694 5.109 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.205 9.695 4.341 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.583 6.754 4.942 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.961 7.602 4.798 1.00 13.55 H new ATOM 52 N PRO A 6 1.352 12.661 3.613 1.00 63.24 N ATOM 53 CA PRO A 6 2.510 13.545 3.774 1.00 22.20 C ATOM 54 C PRO A 6 3.493 13.029 4.820 1.00 51.21 C ATOM 55 O PRO A 6 4.705 13.198 4.683 1.00 71.21 O ATOM 56 CB PRO A 6 1.887 14.865 4.232 1.00 50.30 C ATOM 57 CG PRO A 6 0.603 14.475 4.879 1.00 23.33 C ATOM 58 CD PRO A 6 0.115 13.265 4.131 1.00 53.11 C ATOM 0 HA PRO A 6 3.090 13.627 2.855 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.539 15.389 4.931 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.718 15.536 3.390 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.751 14.248 5.935 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.123 15.286 4.826 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.424 12.579 4.785 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.566 13.539 3.325 1.00 53.11 H new ATOM 66 N ALA A 7 2.963 12.399 5.863 1.00 72.43 N ATOM 67 CA ALA A 7 3.794 11.856 6.930 1.00 32.24 C ATOM 68 C ALA A 7 4.910 10.983 6.367 1.00 71.15 C ATOM 69 O ALA A 7 6.021 10.958 6.899 1.00 70.45 O ATOM 70 CB ALA A 7 2.943 11.061 7.909 1.00 22.10 C ATOM 0 H ALA A 7 1.962 12.252 5.992 1.00 72.43 H new ATOM 0 HA ALA A 7 4.253 12.691 7.459 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.577 10.661 8.701 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.185 11.712 8.345 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.456 10.239 7.384 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.268 5.289 1.00 61.15 N ATOM 77 CA CYS A 8 5.586 9.392 4.653 1.00 74.04 C ATOM 78 C CYS A 8 6.867 10.155 4.323 1.00 74.24 C ATOM 79 O CYS A 8 7.971 9.657 4.536 1.00 71.41 O ATOM 80 CB CYS A 8 5.001 8.781 3.378 1.00 21.33 C ATOM 81 SG CYS A 8 6.186 7.778 2.423 1.00 12.45 S ATOM 0 H CYS A 8 3.695 10.278 4.837 1.00 61.15 H new ATOM 0 HA CYS A 8 5.830 8.592 5.353 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.147 8.159 3.645 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.625 9.583 2.743 1.00 21.33 H new ATOM 86 N GLY A 9 6.708 11.368 3.801 1.00 24.22 N ATOM 87 CA GLY A 9 7.859 12.180 3.450 1.00 23.44 C ATOM 88 C GLY A 9 7.470 13.462 2.743 1.00 15.53 C ATOM 89 O GLY A 9 6.311 13.879 2.761 1.00 0.00 O ATOM 0 H GLY A 9 5.804 11.802 3.615 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.418 12.422 4.354 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.525 11.603 2.809 1.00 23.44 H new ATOM 93 N PRO A 10 8.452 14.112 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.231 15.365 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.408 15.163 0.108 1.00 23.34 C ATOM 96 O PRO A 10 6.647 16.040 -0.296 1.00 30.02 O ATOM 97 CB PRO A 10 9.647 15.827 1.026 1.00 42.53 C ATOM 98 CG PRO A 10 10.459 14.578 1.001 1.00 73.03 C ATOM 99 CD PRO A 10 9.857 13.674 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.667 16.085 1.968 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.671 16.334 0.061 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.027 16.532 1.766 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.431 14.113 0.015 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.505 14.788 1.225 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.938 12.625 1.755 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.355 13.782 3.003 1.00 22.30 H new ATOM 107 N ASN A 11 7.565 13.999 -0.514 1.00 24.10 N ATOM 108 CA ASN A 11 6.836 13.681 -1.736 1.00 45.05 C ATOM 109 C ASN A 11 6.357 12.232 -1.723 1.00 25.03 C ATOM 110 O ASN A 11 7.102 11.324 -1.351 1.00 4.34 O ATOM 111 CB ASN A 11 7.721 13.925 -2.961 1.00 51.30 C ATOM 112 CG ASN A 11 7.109 13.376 -4.235 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.785 12.727 -5.032 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.821 13.636 -4.432 1.00 44.10 N ATOM 0 H ASN A 11 8.191 13.261 -0.192 1.00 24.10 H new ATOM 0 HA ASN A 11 5.964 14.333 -1.789 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.892 14.996 -3.075 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.695 13.462 -2.800 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.354 13.293 -5.271 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.299 14.179 -3.744 1.00 44.10 H new ATOM 121 N TYR A 12 5.112 12.023 -2.131 1.00 54.12 N ATOM 122 CA TYR A 12 4.532 10.686 -2.164 1.00 50.23 C ATOM 123 C TYR A 12 4.112 10.309 -3.581 1.00 73.04 C ATOM 124 O TYR A 12 4.226 9.154 -3.990 1.00 21.33 O ATOM 125 CB TYR A 12 3.327 10.605 -1.225 1.00 31.11 C ATOM 126 CG TYR A 12 2.602 11.922 -1.057 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.733 12.665 0.110 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.786 12.421 -2.064 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.071 13.867 0.268 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.123 13.624 -1.915 1.00 20.33 C ATOM 131 CZ TYR A 12 1.268 14.343 -0.747 1.00 21.22 C ATOM 132 OH TYR A 12 0.608 15.541 -0.593 1.00 64.34 O ATOM 0 H TYR A 12 4.484 12.763 -2.444 1.00 54.12 H new ATOM 0 HA TYR A 12 5.293 9.980 -1.829 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.628 9.861 -1.607 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.661 10.256 -0.248 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.363 12.297 0.906 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.668 11.859 -2.979 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.182 14.431 1.182 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.494 13.999 -2.709 1.00 20.33 H new ATOM 0 HH TYR A 12 0.086 15.733 -1.400 1.00 64.34 H new ATOM 142 N GLY A 13 3.624 11.295 -4.330 1.00 12.13 N ATOM 143 CA GLY A 13 3.194 11.049 -5.693 1.00 53.20 C ATOM 144 C GLY A 13 2.234 9.881 -5.797 1.00 31.21 C ATOM 145 O GLY A 13 2.446 8.962 -6.589 1.00 73.11 O ATOM 0 H GLY A 13 3.519 12.260 -4.016 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.715 11.945 -6.087 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.067 10.854 -6.316 1.00 53.20 H new ATOM 149 N CYS A 14 1.177 9.913 -4.993 1.00 53.11 N ATOM 150 CA CYS A 14 0.180 8.848 -4.995 1.00 43.41 C ATOM 151 C CYS A 14 -0.469 8.714 -6.370 1.00 34.45 C ATOM 152 O CYS A 14 -1.077 9.656 -6.875 1.00 72.32 O ATOM 153 CB CYS A 14 -0.890 9.120 -3.937 1.00 54.11 C ATOM 154 SG CYS A 14 -1.894 7.663 -3.503 1.00 10.54 S ATOM 0 H CYS A 14 0.988 10.665 -4.331 1.00 53.11 H new ATOM 0 HA CYS A 14 0.684 7.911 -4.758 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.407 9.497 -3.035 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.550 9.909 -4.298 1.00 54.11 H new ATOM 159 N GLY A 15 -0.335 7.534 -6.969 1.00 12.15 N ATOM 160 CA GLY A 15 -0.914 7.297 -8.278 1.00 44.01 C ATOM 161 C GLY A 15 -2.264 6.612 -8.199 1.00 44.13 C ATOM 162 O GLY A 15 -2.652 6.105 -7.147 1.00 32.54 O ATOM 0 H GLY A 15 0.164 6.739 -6.571 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.022 8.247 -8.802 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.233 6.684 -8.868 1.00 44.01 H new ATOM 166 N THR A 16 -2.985 6.598 -9.317 1.00 64.31 N ATOM 167 CA THR A 16 -4.299 5.973 -9.370 1.00 34.22 C ATOM 168 C THR A 16 -4.186 4.454 -9.400 1.00 22.24 C ATOM 169 O THR A 16 -4.953 3.752 -8.741 1.00 71.55 O ATOM 170 CB THR A 16 -5.094 6.441 -10.605 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.109 7.871 -10.664 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.522 5.917 -10.559 1.00 64.54 C ATOM 0 H THR A 16 -2.680 7.013 -10.197 1.00 64.31 H new ATOM 0 HA THR A 16 -4.829 6.277 -8.467 1.00 34.22 H new ATOM 0 HB THR A 16 -4.606 6.045 -11.496 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.614 8.161 -11.452 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.064 6.260 -11.440 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.509 4.827 -10.542 1.00 64.54 H new ATOM 0 HG23 THR A 16 -7.017 6.288 -9.662 1.00 64.54 H new ATOM 180 N SER A 17 -3.223 3.951 -10.166 1.00 34.15 N ATOM 181 CA SER A 17 -3.011 2.513 -10.283 1.00 12.03 C ATOM 182 C SER A 17 -2.683 1.900 -8.925 1.00 31.13 C ATOM 183 O SER A 17 -3.093 0.779 -8.622 1.00 33.03 O ATOM 184 CB SER A 17 -1.881 2.222 -11.273 1.00 33.33 C ATOM 185 OG SER A 17 -1.231 1.001 -10.961 1.00 13.43 O ATOM 0 H SER A 17 -2.577 4.518 -10.715 1.00 34.15 H new ATOM 0 HA SER A 17 -3.933 2.063 -10.652 1.00 12.03 H new ATOM 0 HB2 SER A 17 -2.283 2.175 -12.285 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.158 3.038 -11.255 1.00 33.33 H new ATOM 0 HG SER A 17 -0.514 0.837 -11.609 1.00 13.43 H new ATOM 191 N CYS A 18 -1.942 2.644 -8.111 1.00 24.35 N ATOM 192 CA CYS A 18 -1.556 2.175 -6.785 1.00 32.23 C ATOM 193 C CYS A 18 -2.248 2.992 -5.697 1.00 51.32 C ATOM 194 O CYS A 18 -1.859 4.126 -5.416 1.00 43.40 O ATOM 195 CB CYS A 18 -0.038 2.258 -6.613 1.00 31.43 C ATOM 196 SG CYS A 18 0.614 1.217 -5.266 1.00 43.15 S ATOM 0 H CYS A 18 -1.597 3.574 -8.346 1.00 24.35 H new ATOM 0 HA CYS A 18 -1.869 1.135 -6.689 1.00 32.23 H new ATOM 0 HB2 CYS A 18 0.440 1.966 -7.548 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.240 3.295 -6.424 1.00 31.43 H new ATOM 201 N SER A 19 -3.276 2.409 -5.090 1.00 20.21 N ATOM 202 CA SER A 19 -4.025 3.084 -4.036 1.00 3.43 C ATOM 203 C SER A 19 -4.503 2.087 -2.985 1.00 20.23 C ATOM 204 O SER A 19 -4.270 0.885 -3.105 1.00 74.33 O ATOM 205 CB SER A 19 -5.221 3.831 -4.629 1.00 33.43 C ATOM 206 OG SER A 19 -6.317 2.956 -4.831 1.00 15.52 O ATOM 0 H SER A 19 -3.610 1.471 -5.310 1.00 20.21 H new ATOM 0 HA SER A 19 -3.360 3.801 -3.555 1.00 3.43 H new ATOM 0 HB2 SER A 19 -5.516 4.641 -3.962 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.936 4.287 -5.577 1.00 33.43 H new ATOM 0 HG SER A 19 -7.070 3.457 -5.209 1.00 15.52 H new TER 212 SER A 19