USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -99:sc= 0.62! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.434 5.881 -5.411 1.00 0.00 N ATOM 2 CA GLY A 1 0.677 5.603 -4.158 1.00 0.00 C ATOM 3 C GLY A 1 0.094 4.191 -4.214 1.00 0.00 C ATOM 4 O GLY A 1 -1.081 3.986 -3.984 1.00 0.00 O ATOM 0 H1 GLY A 1 1.830 6.842 -5.371 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.207 5.192 -5.510 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.794 5.804 -6.227 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.335 5.702 -3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.123 6.333 -4.035 1.00 0.00 H new ATOM 8 N CYS A 2 0.905 3.215 -4.516 1.00 0.00 N ATOM 9 CA CYS A 2 0.392 1.816 -4.584 1.00 0.00 C ATOM 10 C CYS A 2 -0.111 1.374 -3.207 1.00 0.00 C ATOM 11 O CYS A 2 -1.088 0.659 -3.094 1.00 0.00 O ATOM 12 CB CYS A 2 1.593 0.974 -5.015 1.00 0.00 C ATOM 13 SG CYS A 2 1.104 -0.124 -6.367 1.00 0.00 S ATOM 0 H CYS A 2 1.899 3.324 -4.718 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.444 1.713 -5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.409 1.622 -5.335 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.962 0.389 -4.172 1.00 0.00 H new ATOM 18 N CYS A 3 0.547 1.794 -2.161 1.00 0.00 N ATOM 19 CA CYS A 3 0.105 1.396 -0.793 1.00 0.00 C ATOM 20 C CYS A 3 -1.379 1.723 -0.596 1.00 0.00 C ATOM 21 O CYS A 3 -2.028 1.196 0.285 1.00 0.00 O ATOM 22 CB CYS A 3 0.968 2.226 0.157 1.00 0.00 C ATOM 23 SG CYS A 3 1.886 1.119 1.254 1.00 0.00 S ATOM 0 H CYS A 3 1.371 2.395 -2.194 1.00 0.00 H new ATOM 0 HA CYS A 3 0.217 0.326 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.659 2.848 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.341 2.899 0.742 1.00 0.00 H new ATOM 28 N SER A 4 -1.923 2.587 -1.411 1.00 0.00 N ATOM 29 CA SER A 4 -3.365 2.941 -1.270 1.00 0.00 C ATOM 30 C SER A 4 -4.192 1.678 -1.018 1.00 0.00 C ATOM 31 O SER A 4 -4.658 1.435 0.078 1.00 0.00 O ATOM 32 CB SER A 4 -3.750 3.574 -2.606 1.00 0.00 C ATOM 33 OG SER A 4 -3.656 2.596 -3.633 1.00 0.00 O ATOM 0 H SER A 4 -1.431 3.063 -2.168 1.00 0.00 H new ATOM 0 HA SER A 4 -3.547 3.615 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.765 3.969 -2.556 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.092 4.414 -2.827 1.00 0.00 H new ATOM 0 HG SER A 4 -2.803 2.698 -4.105 1.00 0.00 H new ATOM 39 N GLU A 5 -4.377 0.872 -2.026 1.00 0.00 N ATOM 40 CA GLU A 5 -5.173 -0.378 -1.847 1.00 0.00 C ATOM 41 C GLU A 5 -4.335 -1.441 -1.133 1.00 0.00 C ATOM 42 O GLU A 5 -3.138 -1.294 -0.986 1.00 0.00 O ATOM 43 CB GLU A 5 -5.528 -0.835 -3.263 1.00 0.00 C ATOM 44 CG GLU A 5 -4.264 -0.864 -4.125 1.00 0.00 C ATOM 45 CD GLU A 5 -4.418 0.117 -5.291 1.00 0.00 C ATOM 46 OE1 GLU A 5 -5.538 0.302 -5.739 1.00 0.00 O ATOM 47 OE2 GLU A 5 -3.414 0.666 -5.714 1.00 0.00 O ATOM 0 H GLU A 5 -4.012 1.023 -2.966 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.063 -0.214 -1.240 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.983 -1.825 -3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.263 -0.160 -3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.395 -0.597 -3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.092 -1.872 -4.504 1.00 0.00 H new ATOM 54 N PRO A 6 -5.000 -2.480 -0.712 1.00 0.00 N ATOM 55 CA PRO A 6 -4.321 -3.585 -0.003 1.00 0.00 C ATOM 56 C PRO A 6 -3.676 -4.551 -1.002 1.00 0.00 C ATOM 57 O PRO A 6 -2.984 -5.476 -0.624 1.00 0.00 O ATOM 58 CB PRO A 6 -5.453 -4.264 0.759 1.00 0.00 C ATOM 59 CG PRO A 6 -6.704 -3.943 -0.003 1.00 0.00 C ATOM 60 CD PRO A 6 -6.438 -2.721 -0.852 1.00 0.00 C ATOM 0 HA PRO A 6 -3.515 -3.246 0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.295 -5.341 0.817 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.512 -3.895 1.783 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.994 -4.786 -0.630 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.530 -3.757 0.683 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.711 -2.894 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.019 -1.865 -0.508 1.00 0.00 H new ATOM 68 N ARG A 7 -3.897 -4.348 -2.273 1.00 0.00 N ATOM 69 CA ARG A 7 -3.294 -5.260 -3.287 1.00 0.00 C ATOM 70 C ARG A 7 -1.833 -4.877 -3.541 1.00 0.00 C ATOM 71 O ARG A 7 -1.043 -5.677 -4.004 1.00 0.00 O ATOM 72 CB ARG A 7 -4.130 -5.054 -4.551 1.00 0.00 C ATOM 73 CG ARG A 7 -3.604 -5.965 -5.661 1.00 0.00 C ATOM 74 CD ARG A 7 -4.455 -5.782 -6.920 1.00 0.00 C ATOM 75 NE ARG A 7 -3.880 -6.730 -7.917 1.00 0.00 N ATOM 76 CZ ARG A 7 -2.757 -6.448 -8.520 1.00 0.00 C ATOM 77 NH1 ARG A 7 -2.125 -5.337 -8.247 1.00 0.00 N ATOM 78 NH2 ARG A 7 -2.261 -7.278 -9.397 1.00 0.00 N ATOM 0 H ARG A 7 -4.467 -3.592 -2.652 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.297 -6.300 -2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -5.177 -5.277 -4.348 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.081 -4.012 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.562 -5.729 -5.876 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.635 -7.005 -5.337 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.504 -6.005 -6.723 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -4.410 -4.754 -7.281 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.366 -7.602 -8.129 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.509 -4.687 -7.561 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.248 -5.120 -8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.751 -8.147 -9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -1.384 -7.058 -9.868 1.00 0.00 H new ATOM 92 N CYS A 8 -1.467 -3.661 -3.243 1.00 0.00 N ATOM 93 CA CYS A 8 -0.058 -3.229 -3.469 1.00 0.00 C ATOM 94 C CYS A 8 0.615 -2.897 -2.134 1.00 0.00 C ATOM 95 O CYS A 8 1.280 -1.888 -1.997 1.00 0.00 O ATOM 96 CB CYS A 8 -0.164 -1.978 -4.341 1.00 0.00 C ATOM 97 SG CYS A 8 1.180 -1.972 -5.554 1.00 0.00 S ATOM 0 H CYS A 8 -2.082 -2.947 -2.853 1.00 0.00 H new ATOM 0 HA CYS A 8 0.542 -4.007 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.128 -1.957 -4.850 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.112 -1.084 -3.720 1.00 0.00 H new ATOM 102 N ARG A 9 0.449 -3.737 -1.150 1.00 0.00 N ATOM 103 CA ARG A 9 1.080 -3.468 0.175 1.00 0.00 C ATOM 104 C ARG A 9 2.562 -3.846 0.143 1.00 0.00 C ATOM 105 O ARG A 9 3.318 -3.515 1.035 1.00 0.00 O ATOM 106 CB ARG A 9 0.325 -4.359 1.161 1.00 0.00 C ATOM 107 CG ARG A 9 0.534 -5.829 0.786 1.00 0.00 C ATOM 108 CD ARG A 9 1.720 -6.396 1.571 1.00 0.00 C ATOM 109 NE ARG A 9 1.319 -6.296 3.001 1.00 0.00 N ATOM 110 CZ ARG A 9 0.426 -7.112 3.490 1.00 0.00 C ATOM 111 NH1 ARG A 9 -0.129 -8.013 2.725 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.084 -7.028 4.746 1.00 0.00 N ATOM 0 H ARG A 9 -0.096 -4.598 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 9 1.026 -2.415 0.450 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.679 -4.178 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.738 -4.117 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.367 -6.402 1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.717 -5.919 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.922 -7.429 1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.630 -5.829 1.376 1.00 0.00 H new ATOM 0 HE ARG A 9 1.743 -5.588 3.600 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.135 -8.080 1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.827 -8.649 3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.515 -6.324 5.346 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.614 -7.666 5.128 1.00 0.00 H new ATOM 126 N TYR A 10 2.984 -4.547 -0.875 1.00 0.00 N ATOM 127 CA TYR A 10 4.417 -4.953 -0.954 1.00 0.00 C ATOM 128 C TYR A 10 5.312 -3.723 -1.151 1.00 0.00 C ATOM 129 O TYR A 10 5.642 -3.033 -0.208 1.00 0.00 O ATOM 130 CB TYR A 10 4.497 -5.886 -2.164 1.00 0.00 C ATOM 131 CG TYR A 10 4.135 -7.286 -1.742 1.00 0.00 C ATOM 132 CD1 TYR A 10 2.807 -7.599 -1.434 1.00 0.00 C ATOM 133 CD2 TYR A 10 5.124 -8.273 -1.661 1.00 0.00 C ATOM 134 CE1 TYR A 10 2.467 -8.898 -1.045 1.00 0.00 C ATOM 135 CE2 TYR A 10 4.784 -9.573 -1.270 1.00 0.00 C ATOM 136 CZ TYR A 10 3.456 -9.886 -0.963 1.00 0.00 C ATOM 137 OH TYR A 10 3.120 -11.169 -0.581 1.00 0.00 O ATOM 0 H TYR A 10 2.401 -4.855 -1.653 1.00 0.00 H new ATOM 0 HA TYR A 10 4.759 -5.442 -0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.820 -5.544 -2.946 1.00 0.00 H new ATOM 0 HB3 TYR A 10 5.503 -5.870 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.044 -6.837 -1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.149 -8.031 -1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.441 -9.140 -0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.547 -10.334 -1.205 1.00 0.00 H new ATOM 0 HH TYR A 10 3.923 -11.730 -0.577 1.00 0.00 H new ATOM 147 N ARG A 11 5.702 -3.436 -2.365 1.00 0.00 N ATOM 148 CA ARG A 11 6.569 -2.235 -2.595 1.00 0.00 C ATOM 149 C ARG A 11 5.705 -1.013 -2.908 1.00 0.00 C ATOM 150 O ARG A 11 5.333 -0.777 -4.040 1.00 0.00 O ATOM 151 CB ARG A 11 7.521 -2.540 -3.778 1.00 0.00 C ATOM 152 CG ARG A 11 7.120 -3.810 -4.540 1.00 0.00 C ATOM 153 CD ARG A 11 5.847 -3.547 -5.349 1.00 0.00 C ATOM 154 NE ARG A 11 5.315 -4.899 -5.682 1.00 0.00 N ATOM 155 CZ ARG A 11 4.531 -5.066 -6.715 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.200 -4.047 -7.463 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.073 -6.255 -6.998 1.00 0.00 N ATOM 0 H ARG A 11 5.463 -3.971 -3.200 1.00 0.00 H new ATOM 0 HA ARG A 11 7.150 -2.016 -1.699 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.525 -1.694 -4.465 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.538 -2.651 -3.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 7.928 -4.117 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.955 -4.629 -3.840 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.125 -2.970 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.064 -2.975 -6.251 1.00 0.00 H new ATOM 0 HE ARG A 11 5.564 -5.699 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.554 -3.116 -7.242 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.588 -4.183 -8.268 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.327 -7.052 -6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.461 -6.388 -7.803 1.00 0.00 H new ATOM 171 N CYS A 12 5.389 -0.229 -1.915 1.00 0.00 N ATOM 172 CA CYS A 12 4.555 0.982 -2.158 1.00 0.00 C ATOM 173 C CYS A 12 5.394 2.066 -2.836 1.00 0.00 C ATOM 174 O CYS A 12 4.941 2.747 -3.735 1.00 0.00 O ATOM 175 CB CYS A 12 4.110 1.441 -0.769 1.00 0.00 C ATOM 176 SG CYS A 12 3.141 0.130 0.019 1.00 0.00 S ATOM 0 H CYS A 12 5.672 -0.374 -0.946 1.00 0.00 H new ATOM 0 HA CYS A 12 3.706 0.778 -2.810 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.980 1.682 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.514 2.350 -0.848 1.00 0.00 H new