USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 hydrogens (2 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+ 150:sc= -1.94! (180deg=-3.53!) USER MOD Single : A 4 ASN : amide:sc= -0.604 K(o=-0.6,f=0.99) USER MOD Single : A 10 HIS : no HD1:sc= -2.53 K(o=-2.5,f=-7.2!) USER MOD Single : A 11 TYR OH : rot 120:sc= 1.26 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.726 3.117 5.430 1.00 0.00 N ATOM 2 CA GLU A 1 -5.284 2.764 5.289 1.00 0.00 C ATOM 3 C GLU A 1 -5.117 1.524 4.404 1.00 0.00 C ATOM 4 O GLU A 1 -6.068 0.817 4.128 1.00 0.00 O ATOM 5 CB GLU A 1 -4.647 2.471 6.678 1.00 0.00 C ATOM 6 CG GLU A 1 -5.224 1.194 7.355 1.00 0.00 C ATOM 7 CD GLU A 1 -6.746 1.307 7.558 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.125 2.083 8.419 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.443 0.610 6.838 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.884 3.571 6.353 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.999 3.773 4.671 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.303 2.254 5.365 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.782 3.616 4.830 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.569 2.358 6.561 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -4.808 3.327 7.333 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.001 0.322 6.741 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.737 1.039 8.318 1.00 0.00 H new ATOM 18 N CYS A 2 -3.892 1.310 3.995 1.00 0.00 N ATOM 19 CA CYS A 2 -3.545 0.143 3.127 1.00 0.00 C ATOM 20 C CYS A 2 -2.480 -0.660 3.887 1.00 0.00 C ATOM 21 O CYS A 2 -1.866 -0.143 4.804 1.00 0.00 O ATOM 22 CB CYS A 2 -3.011 0.687 1.813 1.00 0.00 C ATOM 23 SG CYS A 2 -3.093 -0.333 0.322 1.00 0.00 S ATOM 0 H CYS A 2 -3.101 1.908 4.232 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.396 -0.501 2.907 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.545 1.614 1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.965 0.950 1.970 1.00 0.00 H new ATOM 28 N CYS A 3 -2.278 -1.893 3.491 1.00 0.00 N ATOM 29 CA CYS A 3 -1.261 -2.738 4.193 1.00 0.00 C ATOM 30 C CYS A 3 -0.808 -3.943 3.351 1.00 0.00 C ATOM 31 O CYS A 3 -0.980 -5.088 3.726 1.00 0.00 O ATOM 32 CB CYS A 3 -1.885 -3.195 5.528 1.00 0.00 C ATOM 33 SG CYS A 3 -0.742 -3.836 6.772 1.00 0.00 S ATOM 0 H CYS A 3 -2.767 -2.348 2.720 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.360 -2.150 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.422 -2.351 5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.624 -3.967 5.313 1.00 0.00 H new ATOM 38 N ASN A 4 -0.237 -3.624 2.222 1.00 0.00 N ATOM 39 CA ASN A 4 0.273 -4.664 1.267 1.00 0.00 C ATOM 40 C ASN A 4 1.647 -4.244 0.702 1.00 0.00 C ATOM 41 O ASN A 4 2.060 -3.115 0.885 1.00 0.00 O ATOM 42 CB ASN A 4 -0.751 -4.821 0.123 1.00 0.00 C ATOM 43 CG ASN A 4 -2.099 -5.257 0.709 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.960 -4.449 0.997 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.320 -6.528 0.902 1.00 0.00 N ATOM 0 H ASN A 4 -0.097 -2.663 1.909 1.00 0.00 H new ATOM 0 HA ASN A 4 0.398 -5.614 1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.862 -3.879 -0.414 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.399 -5.559 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.210 -6.837 1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.603 -7.212 0.663 1.00 0.00 H new ATOM 52 N PRO A 5 2.326 -5.150 0.032 1.00 0.00 N ATOM 53 CA PRO A 5 3.494 -4.801 -0.831 1.00 0.00 C ATOM 54 C PRO A 5 2.959 -3.957 -1.995 1.00 0.00 C ATOM 55 O PRO A 5 3.647 -3.114 -2.539 1.00 0.00 O ATOM 56 CB PRO A 5 4.097 -6.133 -1.284 1.00 0.00 C ATOM 57 CG PRO A 5 3.270 -7.255 -0.629 1.00 0.00 C ATOM 58 CD PRO A 5 2.041 -6.614 0.033 1.00 0.00 C ATOM 0 HA PRO A 5 4.268 -4.219 -0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.068 -6.218 -2.370 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.143 -6.203 -0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.962 -7.987 -1.376 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.868 -7.787 0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.130 -6.840 -0.522 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.898 -6.988 1.047 1.00 0.00 H new ATOM 66 N ALA A 6 1.722 -4.238 -2.321 1.00 0.00 N ATOM 67 CA ALA A 6 1.017 -3.522 -3.428 1.00 0.00 C ATOM 68 C ALA A 6 0.743 -2.084 -2.966 1.00 0.00 C ATOM 69 O ALA A 6 0.682 -1.170 -3.766 1.00 0.00 O ATOM 70 CB ALA A 6 -0.300 -4.245 -3.729 1.00 0.00 C ATOM 0 H ALA A 6 1.159 -4.950 -1.855 1.00 0.00 H new ATOM 0 HA ALA A 6 1.624 -3.507 -4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.822 -3.730 -4.536 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.091 -5.272 -4.030 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.925 -4.248 -2.836 1.00 0.00 H new ATOM 76 N CYS A 7 0.589 -1.943 -1.671 1.00 0.00 N ATOM 77 CA CYS A 7 0.322 -0.616 -1.057 1.00 0.00 C ATOM 78 C CYS A 7 1.585 0.248 -1.029 1.00 0.00 C ATOM 79 O CYS A 7 1.537 1.345 -0.514 1.00 0.00 O ATOM 80 CB CYS A 7 -0.162 -0.817 0.358 1.00 0.00 C ATOM 81 SG CYS A 7 -1.687 -1.739 0.646 1.00 0.00 S ATOM 0 H CYS A 7 0.639 -2.713 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.433 -0.107 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.634 -1.319 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.286 0.169 0.805 1.00 0.00 H new ATOM 86 N GLY A 8 2.669 -0.256 -1.572 1.00 0.00 N ATOM 87 CA GLY A 8 3.964 0.504 -1.602 1.00 0.00 C ATOM 88 C GLY A 8 3.783 2.009 -1.880 1.00 0.00 C ATOM 89 O GLY A 8 4.542 2.830 -1.401 1.00 0.00 O ATOM 0 H GLY A 8 2.713 -1.179 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.474 0.377 -0.647 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.611 0.076 -2.368 1.00 0.00 H new ATOM 93 N ARG A 9 2.770 2.309 -2.653 1.00 0.00 N ATOM 94 CA ARG A 9 2.434 3.708 -3.032 1.00 0.00 C ATOM 95 C ARG A 9 1.649 4.456 -1.937 1.00 0.00 C ATOM 96 O ARG A 9 1.935 5.603 -1.653 1.00 0.00 O ATOM 97 CB ARG A 9 1.606 3.649 -4.316 1.00 0.00 C ATOM 98 CG ARG A 9 2.370 2.975 -5.464 1.00 0.00 C ATOM 99 CD ARG A 9 3.517 3.873 -5.908 1.00 0.00 C ATOM 100 NE ARG A 9 4.215 3.217 -7.057 1.00 0.00 N ATOM 101 CZ ARG A 9 5.274 3.754 -7.609 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.752 4.887 -7.169 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.831 3.124 -8.607 1.00 0.00 N ATOM 0 H ARG A 9 2.141 1.611 -3.050 1.00 0.00 H new ATOM 0 HA ARG A 9 3.362 4.263 -3.173 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.682 3.103 -4.126 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.324 4.659 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.756 2.008 -5.140 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.698 2.786 -6.301 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.139 4.852 -6.203 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.212 4.035 -5.084 1.00 0.00 H new ATOM 0 HE ARG A 9 3.858 2.332 -7.418 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.300 5.362 -6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.578 5.296 -7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.440 2.241 -8.935 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.657 3.515 -9.060 1.00 0.00 H new ATOM 117 N HIS A 10 0.688 3.774 -1.362 1.00 0.00 N ATOM 118 CA HIS A 10 -0.172 4.367 -0.283 1.00 0.00 C ATOM 119 C HIS A 10 -0.292 3.489 0.981 1.00 0.00 C ATOM 120 O HIS A 10 -1.353 3.340 1.556 1.00 0.00 O ATOM 121 CB HIS A 10 -1.564 4.632 -0.907 1.00 0.00 C ATOM 122 CG HIS A 10 -2.169 3.330 -1.454 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.600 2.542 -2.306 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.384 2.723 -1.190 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.375 1.537 -2.558 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.497 1.609 -1.885 1.00 0.00 N ATOM 0 H HIS A 10 0.457 2.809 -1.599 1.00 0.00 H new ATOM 0 HA HIS A 10 0.297 5.286 0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.229 5.061 -0.157 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.475 5.363 -1.710 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.132 3.107 -0.512 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.127 0.737 -3.240 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.278 0.953 -1.896 1.00 0.00 H new ATOM 134 N TYR A 11 0.826 2.936 1.368 1.00 0.00 N ATOM 135 CA TYR A 11 0.905 2.052 2.578 1.00 0.00 C ATOM 136 C TYR A 11 0.711 2.897 3.832 1.00 0.00 C ATOM 137 O TYR A 11 0.958 4.088 3.825 1.00 0.00 O ATOM 138 CB TYR A 11 2.272 1.383 2.585 1.00 0.00 C ATOM 139 CG TYR A 11 2.563 0.516 3.818 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.120 1.078 4.950 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.291 -0.839 3.806 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.403 0.300 6.051 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.576 -1.615 4.907 1.00 0.00 C ATOM 144 CZ TYR A 11 3.134 -1.051 6.038 1.00 0.00 C ATOM 145 OH TYR A 11 3.420 -1.834 7.138 1.00 0.00 O ATOM 0 H TYR A 11 1.715 3.061 0.885 1.00 0.00 H new ATOM 0 HA TYR A 11 0.127 1.289 2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.361 0.762 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.038 2.155 2.513 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.335 2.136 4.972 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.853 -1.291 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.838 0.752 6.930 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.362 -2.673 4.886 1.00 0.00 H new ATOM 0 HH TYR A 11 2.595 -2.246 7.470 1.00 0.00 H new ATOM 155 N SER A 12 0.278 2.230 4.868 1.00 0.00 N ATOM 156 CA SER A 12 0.032 2.920 6.173 1.00 0.00 C ATOM 157 C SER A 12 -0.333 1.896 7.259 1.00 0.00 C ATOM 158 O SER A 12 -1.449 1.863 7.742 1.00 0.00 O ATOM 159 CB SER A 12 -1.115 3.940 5.966 1.00 0.00 C ATOM 160 OG SER A 12 -1.245 4.609 7.212 1.00 0.00 O ATOM 0 H SER A 12 0.082 1.229 4.869 1.00 0.00 H new ATOM 0 HA SER A 12 0.932 3.439 6.504 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.879 4.641 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 12 -2.043 3.439 5.689 1.00 0.00 H new ATOM 0 HG SER A 12 -1.960 5.277 7.152 1.00 0.00 H new ATOM 166 N CYS A 13 0.628 1.081 7.613 1.00 0.00 N ATOM 167 CA CYS A 13 0.378 0.047 8.665 1.00 0.00 C ATOM 168 C CYS A 13 1.707 -0.445 9.259 1.00 0.00 C ATOM 169 O CYS A 13 1.823 -1.548 9.756 1.00 0.00 O ATOM 170 CB CYS A 13 -0.396 -1.112 8.022 1.00 0.00 C ATOM 171 SG CYS A 13 0.487 -2.241 6.922 1.00 0.00 S ATOM 0 H CYS A 13 1.570 1.086 7.222 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.207 0.473 9.480 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.830 -1.706 8.826 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.225 -0.684 7.459 1.00 0.00 H new HETATM 176 N NH2 A 14 2.742 0.349 9.226 1.00 0.00 N TER 179 NH2 A 14