USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 GLU N :NH3+ -163:sc= -2.13! (180deg=-2.34) USER MOD Single : A 4 ASN : amide:sc= -3.37! K(o=-3.4!,f=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.641 K(o=-0.64,f=-1.6) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 12:sc= 0.231 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.170 -4.468 4.291 1.00 0.00 N ATOM 2 CA GLU A 1 3.371 -4.640 5.159 1.00 0.00 C ATOM 3 C GLU A 1 4.628 -4.496 4.271 1.00 0.00 C ATOM 4 O GLU A 1 5.655 -5.103 4.506 1.00 0.00 O ATOM 5 CB GLU A 1 3.300 -6.040 5.823 1.00 0.00 C ATOM 6 CG GLU A 1 4.323 -6.160 6.977 1.00 0.00 C ATOM 7 CD GLU A 1 4.199 -7.556 7.611 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.888 -8.438 7.123 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.422 -7.664 8.546 1.00 0.00 O ATOM 0 H1 GLU A 1 1.338 -4.273 4.884 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.324 -3.673 3.639 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.009 -5.338 3.745 1.00 0.00 H new ATOM 0 HA GLU A 1 3.412 -3.888 5.947 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.294 -6.215 6.205 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.496 -6.810 5.077 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.334 -6.005 6.601 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.139 -5.389 7.725 1.00 0.00 H new ATOM 18 N CYS A 2 4.491 -3.677 3.259 1.00 0.00 N ATOM 19 CA CYS A 2 5.605 -3.413 2.292 1.00 0.00 C ATOM 20 C CYS A 2 5.211 -2.241 1.425 1.00 0.00 C ATOM 21 O CYS A 2 5.908 -1.261 1.248 1.00 0.00 O ATOM 22 CB CYS A 2 5.850 -4.578 1.292 1.00 0.00 C ATOM 23 SG CYS A 2 4.602 -4.968 0.019 1.00 0.00 S ATOM 0 H CYS A 2 3.632 -3.166 3.056 1.00 0.00 H new ATOM 0 HA CYS A 2 6.499 -3.255 2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.786 -4.369 0.774 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.006 -5.482 1.880 1.00 0.00 H new ATOM 28 N CYS A 3 4.035 -2.471 0.927 1.00 0.00 N ATOM 29 CA CYS A 3 3.331 -1.563 0.015 1.00 0.00 C ATOM 30 C CYS A 3 2.022 -1.148 0.681 1.00 0.00 C ATOM 31 O CYS A 3 1.649 0.009 0.643 1.00 0.00 O ATOM 32 CB CYS A 3 3.219 -2.430 -1.223 1.00 0.00 C ATOM 33 SG CYS A 3 4.606 -3.587 -1.475 1.00 0.00 S ATOM 0 H CYS A 3 3.505 -3.317 1.138 1.00 0.00 H new ATOM 0 HA CYS A 3 3.799 -0.611 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.293 -3.002 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.141 -1.783 -2.097 1.00 0.00 H new ATOM 38 N ASN A 4 1.374 -2.125 1.270 1.00 0.00 N ATOM 39 CA ASN A 4 0.087 -1.894 1.974 1.00 0.00 C ATOM 40 C ASN A 4 0.192 -2.316 3.461 1.00 0.00 C ATOM 41 O ASN A 4 -0.481 -3.230 3.900 1.00 0.00 O ATOM 42 CB ASN A 4 -0.965 -2.703 1.227 1.00 0.00 C ATOM 43 CG ASN A 4 -2.363 -2.232 1.646 1.00 0.00 C ATOM 44 OD1 ASN A 4 -3.156 -2.981 2.182 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.703 -0.994 1.418 1.00 0.00 N ATOM 0 H ASN A 4 1.697 -3.092 1.289 1.00 0.00 H new ATOM 0 HA ASN A 4 -0.181 -0.838 1.979 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.836 -2.583 0.151 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.846 -3.764 1.445 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.628 -0.661 1.689 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.044 -0.359 0.969 1.00 0.00 H new ATOM 52 N PRO A 5 1.040 -1.637 4.202 1.00 0.00 N ATOM 53 CA PRO A 5 0.954 -1.584 5.691 1.00 0.00 C ATOM 54 C PRO A 5 -0.249 -0.694 5.976 1.00 0.00 C ATOM 55 O PRO A 5 -1.168 -1.025 6.701 1.00 0.00 O ATOM 56 CB PRO A 5 2.244 -0.973 6.155 1.00 0.00 C ATOM 57 CG PRO A 5 2.878 -0.283 4.937 1.00 0.00 C ATOM 58 CD PRO A 5 2.189 -0.833 3.689 1.00 0.00 C ATOM 0 HA PRO A 5 0.826 -2.543 6.194 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.065 -0.255 6.955 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.910 -1.737 6.556 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.752 0.798 5.000 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.950 -0.478 4.901 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.847 -0.027 3.040 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.870 -1.449 3.102 1.00 0.00 H new ATOM 66 N ALA A 6 -0.133 0.436 5.337 1.00 0.00 N ATOM 67 CA ALA A 6 -1.135 1.516 5.398 1.00 0.00 C ATOM 68 C ALA A 6 -1.161 2.218 4.030 1.00 0.00 C ATOM 69 O ALA A 6 -1.385 3.407 3.926 1.00 0.00 O ATOM 70 CB ALA A 6 -0.730 2.477 6.525 1.00 0.00 C ATOM 0 H ALA A 6 0.666 0.657 4.743 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.135 1.138 5.611 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.457 3.287 6.591 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.702 1.937 7.471 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.256 2.891 6.314 1.00 0.00 H new ATOM 76 N CYS A 7 -0.928 1.409 3.024 1.00 0.00 N ATOM 77 CA CYS A 7 -0.895 1.844 1.591 1.00 0.00 C ATOM 78 C CYS A 7 0.134 2.970 1.402 1.00 0.00 C ATOM 79 O CYS A 7 -0.085 3.925 0.681 1.00 0.00 O ATOM 80 CB CYS A 7 -2.307 2.296 1.218 1.00 0.00 C ATOM 81 SG CYS A 7 -2.706 2.543 -0.531 1.00 0.00 S ATOM 0 H CYS A 7 -0.750 0.412 3.147 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.589 1.027 0.938 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.006 1.560 1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.502 3.234 1.737 1.00 0.00 H new ATOM 86 N GLY A 8 1.240 2.792 2.085 1.00 0.00 N ATOM 87 CA GLY A 8 2.368 3.776 2.039 1.00 0.00 C ATOM 88 C GLY A 8 1.942 5.167 2.544 1.00 0.00 C ATOM 89 O GLY A 8 2.670 6.128 2.396 1.00 0.00 O ATOM 0 H GLY A 8 1.411 1.986 2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.195 3.408 2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.735 3.859 1.016 1.00 0.00 H new ATOM 93 N ARG A 9 0.768 5.215 3.125 1.00 0.00 N ATOM 94 CA ARG A 9 0.191 6.480 3.672 1.00 0.00 C ATOM 95 C ARG A 9 -0.595 6.129 4.956 1.00 0.00 C ATOM 96 O ARG A 9 -0.015 5.980 6.013 1.00 0.00 O ATOM 97 CB ARG A 9 -0.740 7.095 2.591 1.00 0.00 C ATOM 98 CG ARG A 9 0.035 7.492 1.315 1.00 0.00 C ATOM 99 CD ARG A 9 -0.972 7.949 0.242 1.00 0.00 C ATOM 100 NE ARG A 9 -1.853 6.784 -0.095 1.00 0.00 N ATOM 101 CZ ARG A 9 -2.969 6.929 -0.764 1.00 0.00 C ATOM 102 NH1 ARG A 9 -3.358 8.110 -1.167 1.00 0.00 N ATOM 103 NH2 ARG A 9 -3.677 5.861 -1.009 1.00 0.00 N ATOM 0 H ARG A 9 0.167 4.400 3.246 1.00 0.00 H new ATOM 0 HA ARG A 9 0.965 7.207 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.519 6.377 2.333 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.239 7.974 3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.740 8.293 1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.618 6.647 0.949 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.569 8.783 0.611 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.448 8.300 -0.647 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.575 5.850 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.790 8.932 -0.961 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.230 8.210 -1.687 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.356 4.950 -0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.552 5.937 -1.528 1.00 0.00 H new ATOM 117 N HIS A 10 -1.892 6.010 4.809 1.00 0.00 N ATOM 118 CA HIS A 10 -2.822 5.674 5.934 1.00 0.00 C ATOM 119 C HIS A 10 -4.007 4.883 5.371 1.00 0.00 C ATOM 120 O HIS A 10 -4.583 4.042 6.035 1.00 0.00 O ATOM 121 CB HIS A 10 -3.354 6.944 6.575 1.00 0.00 C ATOM 122 CG HIS A 10 -2.203 7.731 7.209 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.450 8.572 6.580 1.00 0.00 N ATOM 124 CD2 HIS A 10 -1.715 7.736 8.503 1.00 0.00 C ATOM 125 CE1 HIS A 10 -0.572 9.064 7.394 1.00 0.00 C ATOM 126 NE2 HIS A 10 -0.699 8.571 8.602 1.00 0.00 N ATOM 0 H HIS A 10 -2.364 6.138 3.914 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.283 5.091 6.681 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.856 7.557 5.826 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.097 6.695 7.333 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.109 7.142 9.315 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.174 9.792 7.112 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.140 8.784 9.428 1.00 0.00 H new ATOM 134 N TYR A 11 -4.308 5.213 4.141 1.00 0.00 N ATOM 135 CA TYR A 11 -5.415 4.607 3.345 1.00 0.00 C ATOM 136 C TYR A 11 -5.594 3.095 3.522 1.00 0.00 C ATOM 137 O TYR A 11 -6.696 2.592 3.410 1.00 0.00 O ATOM 138 CB TYR A 11 -5.141 4.917 1.879 1.00 0.00 C ATOM 139 CG TYR A 11 -5.399 6.401 1.565 1.00 0.00 C ATOM 140 CD1 TYR A 11 -4.479 7.377 1.910 1.00 0.00 C ATOM 141 CD2 TYR A 11 -6.562 6.784 0.926 1.00 0.00 C ATOM 142 CE1 TYR A 11 -4.718 8.702 1.621 1.00 0.00 C ATOM 143 CE2 TYR A 11 -6.800 8.112 0.637 1.00 0.00 C ATOM 144 CZ TYR A 11 -5.880 9.079 0.983 1.00 0.00 C ATOM 145 OH TYR A 11 -6.119 10.406 0.693 1.00 0.00 O ATOM 0 H TYR A 11 -3.793 5.927 3.626 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.346 5.043 3.708 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.108 4.666 1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.775 4.294 1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.564 7.096 2.411 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.292 6.037 0.650 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.990 9.451 1.896 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.714 8.396 0.136 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.984 10.491 0.241 1.00 0.00 H new ATOM 155 N SER A 12 -4.490 2.444 3.790 1.00 0.00 N ATOM 156 CA SER A 12 -4.445 0.952 3.996 1.00 0.00 C ATOM 157 C SER A 12 -5.320 0.205 2.963 1.00 0.00 C ATOM 158 O SER A 12 -6.025 -0.737 3.268 1.00 0.00 O ATOM 159 CB SER A 12 -4.910 0.640 5.455 1.00 0.00 C ATOM 160 OG SER A 12 -6.248 1.106 5.563 1.00 0.00 O ATOM 0 H SER A 12 -3.581 2.898 3.879 1.00 0.00 H new ATOM 0 HA SER A 12 -3.424 0.601 3.849 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.854 -0.429 5.659 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.267 1.137 6.181 1.00 0.00 H new ATOM 0 HG SER A 12 -6.592 1.322 4.671 1.00 0.00 H new ATOM 166 N CYS A 13 -5.208 0.702 1.756 1.00 0.00 N ATOM 167 CA CYS A 13 -5.928 0.196 0.550 1.00 0.00 C ATOM 168 C CYS A 13 -6.049 -1.335 0.497 1.00 0.00 C ATOM 169 O CYS A 13 -7.081 -1.907 0.788 1.00 0.00 O ATOM 170 CB CYS A 13 -5.166 0.742 -0.678 1.00 0.00 C ATOM 171 SG CYS A 13 -4.727 2.499 -0.629 1.00 0.00 S ATOM 0 H CYS A 13 -4.601 1.495 1.549 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.960 0.546 0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.250 0.163 -0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.774 0.565 -1.565 1.00 0.00 H new