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+ -120:sc= 0.0842 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.405 K(o=-0.41,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= -0.612 K(o=-0.61,f=-0.029) 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 2.633 -0.897 0.447 1.00 32.21 N ATOM 2 CA GLY A 1 2.072 -0.191 -0.688 1.00 10.01 C ATOM 3 C GLY A 1 2.732 1.154 -0.920 1.00 13.40 C ATOM 4 O GLY A 1 3.568 1.589 -0.126 1.00 54.31 O ATOM 0 H1 GLY A 1 3.028 -1.806 0.130 1.00 32.21 H new ATOM 0 H2 GLY A 1 3.387 -0.323 0.875 1.00 32.21 H new ATOM 0 H3 GLY A 1 1.887 -1.070 1.151 1.00 32.21 H new ATOM 0 HA2 GLY A 1 2.180 -0.804 -1.583 1.00 10.01 H new ATOM 0 HA3 GLY A 1 1.004 -0.045 -0.529 1.00 10.01 H new ATOM 8 N CYS A 2 2.359 1.815 -2.010 1.00 54.31 N ATOM 9 CA CYS A 2 2.923 3.118 -2.345 1.00 64.22 C ATOM 10 C CYS A 2 2.535 4.163 -1.303 1.00 54.40 C ATOM 11 O CYS A 2 1.528 4.020 -0.610 1.00 74.50 O ATOM 12 CB CYS A 2 2.447 3.562 -3.730 1.00 34.44 C ATOM 13 SG CYS A 2 2.872 2.403 -5.069 1.00 65.03 S ATOM 0 H CYS A 2 1.669 1.470 -2.677 1.00 54.31 H new ATOM 0 HA CYS A 2 4.009 3.025 -2.354 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.365 3.692 -3.706 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.880 4.536 -3.956 1.00 34.44 H new ATOM 18 N CYS A 3 3.342 5.213 -1.198 1.00 15.51 N ATOM 19 CA CYS A 3 3.085 6.283 -0.241 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.310 -0.820 1.00 4.42 C ATOM 21 O CYS A 3 2.141 7.596 -2.018 1.00 64.44 O ATOM 22 CB CYS A 3 4.396 6.967 0.154 1.00 43.41 C ATOM 23 SG CYS A 3 5.202 6.241 1.618 1.00 22.54 S ATOM 0 H CYS A 3 4.180 5.346 -1.764 1.00 15.51 H new ATOM 0 HA CYS A 3 2.631 5.842 0.646 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.086 6.920 -0.688 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.200 8.022 0.346 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.863 0.038 1.00 45.42 N ATOM 29 CA CYS A 4 0.289 8.858 -0.387 1.00 72.31 C ATOM 30 C CYS A 4 0.203 10.001 0.621 1.00 52.41 C ATOM 31 O CYS A 4 0.122 11.168 0.246 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.211 -0.560 1.00 5.11 C ATOM 33 SG CYS A 4 -1.135 6.892 -1.815 1.00 11.23 S ATOM 0 H CYS A 4 1.233 7.639 1.032 1.00 45.42 H new ATOM 0 HA CYS A 4 0.614 9.265 -1.344 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.405 7.799 0.397 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.807 8.982 -0.831 1.00 5.11 H new ATOM 38 N ASN A 5 0.222 9.653 1.904 1.00 53.30 N ATOM 39 CA ASN A 5 0.146 10.648 2.968 1.00 41.42 C ATOM 40 C ASN A 5 1.443 11.446 3.059 1.00 41.32 C ATOM 41 O ASN A 5 2.510 10.995 2.641 1.00 32.22 O ATOM 42 CB ASN A 5 -0.147 9.972 4.308 1.00 24.43 C ATOM 43 CG ASN A 5 0.716 8.745 4.537 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.944 8.820 4.491 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.076 7.609 4.785 1.00 13.55 N ATOM 0 H ASN A 5 0.289 8.690 2.232 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.666 11.335 2.732 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.018 10.685 5.116 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.198 9.686 4.346 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.604 6.751 4.947 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.943 7.594 4.814 1.00 13.55 H new ATOM 52 N PRO A 6 1.352 12.660 3.621 1.00 63.24 N ATOM 53 CA PRO A 6 2.509 13.546 3.784 1.00 22.20 C ATOM 54 C PRO A 6 3.493 13.029 4.826 1.00 51.21 C ATOM 55 O PRO A 6 4.705 13.196 4.688 1.00 71.21 O ATOM 56 CB PRO A 6 1.884 14.864 4.245 1.00 50.30 C ATOM 57 CG PRO A 6 0.602 14.469 4.894 1.00 23.33 C ATOM 58 CD PRO A 6 0.113 13.261 4.144 1.00 53.11 C ATOM 0 HA PRO A 6 3.089 13.632 2.865 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.536 15.388 4.943 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.712 15.536 3.404 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.753 14.239 5.949 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.126 15.279 4.846 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.423 12.572 4.797 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.570 13.536 3.341 1.00 53.11 H new ATOM 66 N ALA A 7 2.965 12.401 5.872 1.00 72.43 N ATOM 67 CA ALA A 7 3.799 11.857 6.937 1.00 32.24 C ATOM 68 C ALA A 7 4.913 10.984 6.371 1.00 71.15 C ATOM 69 O ALA A 7 6.026 10.959 6.900 1.00 70.45 O ATOM 70 CB ALA A 7 2.950 11.061 7.918 1.00 22.10 C ATOM 0 H ALA A 7 1.964 12.257 6.004 1.00 72.43 H new ATOM 0 HA ALA A 7 4.260 12.692 7.465 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.586 10.661 8.708 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.193 11.712 8.356 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.462 10.239 7.394 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.268 5.293 1.00 61.15 N ATOM 77 CA CYS A 8 5.585 9.393 4.656 1.00 74.04 C ATOM 78 C CYS A 8 6.865 10.155 4.325 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.655 4.536 1.00 71.41 O ATOM 80 CB CYS A 8 4.997 8.783 3.382 1.00 21.33 C ATOM 81 SG CYS A 8 6.182 7.788 2.419 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.277 4.843 1.00 61.15 H new ATOM 0 HA CYS A 8 5.830 8.593 5.355 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.147 8.156 3.651 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.615 9.585 2.751 1.00 21.33 H new ATOM 86 N GLY A 9 6.708 11.368 3.805 1.00 24.22 N ATOM 87 CA GLY A 9 7.858 12.180 3.453 1.00 23.44 C ATOM 88 C GLY A 9 7.468 13.462 2.745 1.00 15.53 C ATOM 89 O GLY A 9 6.310 13.879 2.763 1.00 0.00 O ATOM 0 H GLY A 9 5.804 11.803 3.621 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.417 12.423 4.356 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.524 11.603 2.812 1.00 23.44 H new ATOM 93 N PRO A 10 8.452 14.110 2.103 1.00 44.03 N ATOM 94 CA PRO A 10 8.230 15.364 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.405 15.159 0.109 1.00 23.34 C ATOM 96 O PRO A 10 6.645 16.037 -0.295 1.00 30.02 O ATOM 97 CB PRO A 10 9.646 15.823 1.022 1.00 42.53 C ATOM 98 CG PRO A 10 10.456 14.574 0.998 1.00 73.03 C ATOM 99 CD PRO A 10 9.856 13.671 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.669 16.086 1.969 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.668 16.328 0.056 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.029 16.529 1.759 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.425 14.108 0.013 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.503 14.783 1.219 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.937 12.621 1.757 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.355 13.781 3.003 1.00 22.30 H new ATOM 107 N ASN A 11 7.562 13.995 -0.513 1.00 24.10 N ATOM 108 CA ASN A 11 6.832 13.677 -1.734 1.00 45.05 C ATOM 109 C ASN A 11 6.355 12.227 -1.721 1.00 25.03 C ATOM 110 O ASN A 11 7.099 11.322 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.713 13.923 -2.960 1.00 51.30 C ATOM 112 CG ASN A 11 7.096 13.383 -4.234 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.767 12.734 -5.036 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.809 13.648 -4.428 1.00 44.10 N ATOM 0 H ASN A 11 8.188 13.257 -0.191 1.00 24.10 H new ATOM 0 HA ASN A 11 5.960 14.329 -1.785 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.887 14.993 -3.070 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.686 13.456 -2.804 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.340 13.310 -5.268 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.290 14.190 -3.737 1.00 44.10 H new ATOM 121 N TYR A 12 5.110 12.016 -2.133 1.00 54.12 N ATOM 122 CA TYR A 12 4.532 10.677 -2.166 1.00 50.23 C ATOM 123 C TYR A 12 4.113 10.301 -3.584 1.00 73.04 C ATOM 124 O TYR A 12 4.228 9.146 -3.991 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.595 -1.227 1.00 31.11 C ATOM 126 CG TYR A 12 2.602 11.909 -1.057 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.730 12.652 0.110 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.784 12.409 -2.063 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.067 13.853 0.270 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.119 13.610 -1.914 1.00 20.33 C ATOM 131 CZ TYR A 12 1.263 14.328 -0.745 1.00 21.22 C ATOM 132 OH TYR A 12 0.600 15.524 -0.590 1.00 64.34 O ATOM 0 H TYR A 12 4.481 12.755 -2.449 1.00 54.12 H new ATOM 0 HA TYR A 12 5.292 9.971 -1.832 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.631 9.850 -1.609 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.664 10.246 -0.250 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.359 12.284 0.907 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.666 11.848 -2.978 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.177 14.417 1.184 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.490 13.985 -2.708 1.00 20.33 H new ATOM 0 HH TYR A 12 0.078 15.715 -1.397 1.00 64.34 H new ATOM 142 N GLY A 13 3.624 11.286 -4.331 1.00 12.13 N ATOM 143 CA GLY A 13 3.194 11.040 -5.695 1.00 53.20 C ATOM 144 C GLY A 13 2.234 9.871 -5.798 1.00 31.21 C ATOM 145 O GLY A 13 2.446 8.952 -6.589 1.00 73.11 O ATOM 0 H GLY A 13 3.518 12.250 -4.016 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.714 11.936 -6.089 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.067 10.846 -6.318 1.00 53.20 H new ATOM 149 N CYS A 14 1.177 9.904 -4.995 1.00 53.11 N ATOM 150 CA CYS A 14 0.181 8.839 -4.997 1.00 43.41 C ATOM 151 C CYS A 14 -0.467 8.701 -6.372 1.00 34.45 C ATOM 152 O CYS A 14 -1.085 9.638 -6.875 1.00 72.32 O ATOM 153 CB CYS A 14 -0.892 9.113 -3.941 1.00 54.11 C ATOM 154 SG CYS A 14 -1.892 7.655 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.987 10.657 -4.334 1.00 53.11 H new ATOM 0 HA CYS A 14 0.687 7.903 -4.758 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.411 9.496 -3.041 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.554 9.898 -4.307 1.00 54.11 H new ATOM 159 N GLY A 15 -0.318 7.526 -6.975 1.00 12.15 N ATOM 160 CA GLY A 15 -0.894 7.286 -8.286 1.00 44.01 C ATOM 161 C GLY A 15 -2.155 6.449 -8.222 1.00 44.13 C ATOM 162 O GLY A 15 -2.440 5.818 -7.202 1.00 32.54 O ATOM 0 H GLY A 15 0.191 6.736 -6.580 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.120 8.241 -8.760 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.160 6.783 -8.915 1.00 44.01 H new ATOM 166 N THR A 16 -2.915 6.440 -9.313 1.00 64.31 N ATOM 167 CA THR A 16 -4.153 5.675 -9.376 1.00 34.22 C ATOM 168 C THR A 16 -3.873 4.181 -9.482 1.00 22.24 C ATOM 169 O THR A 16 -4.571 3.364 -8.882 1.00 71.55 O ATOM 170 CB THR A 16 -5.022 6.109 -10.572 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.084 7.538 -10.639 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.428 5.539 -10.455 1.00 64.54 C ATOM 0 H THR A 16 -2.694 6.955 -10.165 1.00 64.31 H new ATOM 0 HA THR A 16 -4.694 5.875 -8.451 1.00 34.22 H new ATOM 0 HB THR A 16 -4.566 5.723 -11.484 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.637 7.806 -11.403 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.023 5.859 -11.311 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.379 4.450 -10.434 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.891 5.899 -9.536 1.00 64.54 H new ATOM 180 N SER A 17 -2.845 3.829 -10.247 1.00 34.15 N ATOM 181 CA SER A 17 -2.473 2.432 -10.435 1.00 12.03 C ATOM 182 C SER A 17 -2.155 1.770 -9.097 1.00 31.13 C ATOM 183 O SER A 17 -2.461 0.597 -8.883 1.00 33.03 O ATOM 184 CB SER A 17 -1.267 2.324 -11.370 1.00 33.33 C ATOM 185 OG SER A 17 -0.638 1.059 -11.247 1.00 13.43 O ATOM 0 H SER A 17 -2.254 4.493 -10.747 1.00 34.15 H new ATOM 0 HA SER A 17 -3.320 1.914 -10.885 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.587 2.476 -12.401 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.552 3.113 -11.139 1.00 33.33 H new ATOM 0 HG SER A 17 0.129 1.014 -11.856 1.00 13.43 H new ATOM 191 N CYS A 18 -1.538 2.532 -8.199 1.00 24.35 N ATOM 192 CA CYS A 18 -1.176 2.022 -6.882 1.00 32.23 C ATOM 193 C CYS A 18 -2.158 2.512 -5.821 1.00 51.32 C ATOM 194 O CYS A 18 -2.902 3.468 -6.043 1.00 43.40 O ATOM 195 CB CYS A 18 0.245 2.456 -6.517 1.00 31.43 C ATOM 196 SG CYS A 18 1.092 1.329 -5.363 1.00 43.15 S ATOM 0 H CYS A 18 -1.278 3.505 -8.360 1.00 24.35 H new ATOM 0 HA CYS A 18 -1.218 0.933 -6.917 1.00 32.23 H new ATOM 0 HB2 CYS A 18 0.835 2.535 -7.430 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.207 3.451 -6.074 1.00 31.43 H new ATOM 201 N SER A 19 -2.154 1.850 -4.670 1.00 20.21 N ATOM 202 CA SER A 19 -3.047 2.216 -3.575 1.00 3.43 C ATOM 203 C SER A 19 -2.467 3.371 -2.764 1.00 20.23 C ATOM 204 O SER A 19 -1.316 3.761 -2.956 1.00 74.33 O ATOM 205 CB SER A 19 -3.292 1.011 -2.665 1.00 33.43 C ATOM 206 OG SER A 19 -3.497 -0.168 -3.424 1.00 15.52 O ATOM 0 H SER A 19 -1.543 1.058 -4.470 1.00 20.21 H new ATOM 0 HA SER A 19 -3.996 2.537 -4.004 1.00 3.43 H new ATOM 0 HB2 SER A 19 -2.440 0.875 -1.999 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.162 1.198 -2.035 1.00 33.43 H new ATOM 0 HG SER A 19 -3.650 -0.924 -2.819 1.00 15.52 H new TER 212 SER A 19