USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -39:sc= 0.793 USER MOD Single : A 9 ASN : amide:sc= -0.796! C(o=-0.8!,f=-4.1!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.94! K(o=-1.9!,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.458 -0.518 -1.528 1.00 1.00 N ATOM 22 CA CYS A 3 -4.443 0.077 -0.190 1.00 1.00 C ATOM 23 C CYS A 3 -5.224 -0.802 0.780 1.00 1.00 C ATOM 24 O CYS A 3 -4.803 -1.024 1.913 1.00 1.00 O ATOM 25 CB CYS A 3 -5.055 1.483 -0.222 1.00 1.00 C ATOM 26 SG CYS A 3 -3.888 2.678 0.484 1.00 1.00 S ATOM 0 HA CYS A 3 -3.408 0.151 0.145 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.298 1.761 -1.248 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.988 1.496 0.341 1.00 1.00 H new ATOM 31 N SER A 4 -6.356 -1.314 0.314 1.00 1.00 N ATOM 32 CA SER A 4 -7.196 -2.189 1.133 1.00 1.00 C ATOM 33 C SER A 4 -6.551 -3.564 1.307 1.00 1.00 C ATOM 34 O SER A 4 -7.158 -4.476 1.872 1.00 1.00 O ATOM 35 CB SER A 4 -8.562 -2.350 0.471 1.00 1.00 C ATOM 36 OG SER A 4 -9.418 -3.084 1.338 1.00 1.00 O ATOM 0 H SER A 4 -6.716 -1.141 -0.625 1.00 1.00 H new ATOM 0 HA SER A 4 -7.309 -1.734 2.117 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.993 -1.372 0.257 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.459 -2.868 -0.482 1.00 1.00 H new ATOM 0 HG SER A 4 -8.908 -3.798 1.774 1.00 1.00 H new ATOM 42 N ASP A 5 -5.324 -3.706 0.812 1.00 1.00 N ATOM 43 CA ASP A 5 -4.603 -4.970 0.911 1.00 1.00 C ATOM 44 C ASP A 5 -3.149 -4.723 1.327 1.00 1.00 C ATOM 45 O ASP A 5 -2.335 -4.252 0.527 1.00 1.00 O ATOM 46 CB ASP A 5 -4.646 -5.687 -0.443 1.00 1.00 C ATOM 47 CG ASP A 5 -5.396 -6.999 -0.318 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.788 -7.976 0.076 1.00 1.00 O ATOM 49 OD2 ASP A 5 -6.574 -7.010 -0.622 1.00 1.00 O ATOM 0 H ASP A 5 -4.810 -2.962 0.339 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.078 -5.594 1.668 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.131 -5.052 -1.184 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.632 -5.872 -0.797 1.00 1.00 H new ATOM 54 N PRO A 6 -2.804 -5.034 2.553 1.00 1.00 N ATOM 55 CA PRO A 6 -1.417 -4.840 3.066 1.00 1.00 C ATOM 56 C PRO A 6 -0.364 -5.192 2.015 1.00 1.00 C ATOM 57 O PRO A 6 0.693 -4.562 1.940 1.00 1.00 O ATOM 58 CB PRO A 6 -1.358 -5.785 4.264 1.00 1.00 C ATOM 59 CG PRO A 6 -2.759 -5.831 4.783 1.00 1.00 C ATOM 60 CD PRO A 6 -3.688 -5.605 3.585 1.00 1.00 C ATOM 0 HA PRO A 6 -1.203 -3.804 3.327 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.012 -6.776 3.970 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.667 -5.419 5.023 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.964 -6.792 5.254 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -2.915 -5.064 5.542 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.142 -6.538 3.250 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.503 -4.925 3.834 1.00 1.00 H new ATOM 68 N ARG A 7 -0.677 -6.190 1.194 1.00 1.00 N ATOM 69 CA ARG A 7 0.230 -6.618 0.131 1.00 1.00 C ATOM 70 C ARG A 7 0.768 -5.402 -0.623 1.00 1.00 C ATOM 71 O ARG A 7 1.978 -5.238 -0.779 1.00 1.00 O ATOM 72 CB ARG A 7 -0.502 -7.552 -0.847 1.00 1.00 C ATOM 73 CG ARG A 7 -1.315 -8.601 -0.075 1.00 1.00 C ATOM 74 CD ARG A 7 -1.966 -9.568 -1.063 1.00 1.00 C ATOM 75 NE ARG A 7 -2.903 -10.450 -0.363 1.00 1.00 N ATOM 76 CZ ARG A 7 -2.683 -11.744 -0.217 1.00 1.00 C ATOM 77 NH1 ARG A 7 -1.604 -12.281 -0.662 1.00 1.00 N ATOM 78 NH2 ARG A 7 -3.548 -12.476 0.386 1.00 1.00 N ATOM 0 H ARG A 7 -1.549 -6.717 1.243 1.00 1.00 H new ATOM 0 HA ARG A 7 1.064 -7.157 0.581 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.163 -6.971 -1.490 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.220 -8.047 -1.497 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.667 -9.146 0.611 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.079 -8.112 0.529 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.491 -9.009 -1.838 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.199 -10.161 -1.561 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.757 -10.050 0.026 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.906 -11.707 -1.134 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.446 -13.282 -0.543 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -4.404 -12.058 0.751 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -3.380 -13.476 0.500 1.00 1.00 H new ATOM 103 N ASN A 9 -0.295 -2.066 0.221 1.00 1.00 N ATOM 104 CA ASN A 9 -0.105 -1.059 1.267 1.00 1.00 C ATOM 105 C ASN A 9 1.335 -1.061 1.797 1.00 1.00 C ATOM 106 O ASN A 9 1.900 -0.004 2.076 1.00 1.00 O ATOM 107 CB ASN A 9 -1.079 -1.331 2.418 1.00 1.00 C ATOM 108 CG ASN A 9 -1.611 -0.022 2.981 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.842 0.807 3.457 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.883 0.218 2.954 1.00 1.00 N ATOM 0 HA ASN A 9 -0.301 -0.078 0.834 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.907 -1.946 2.065 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.576 -1.895 3.204 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.245 1.095 3.328 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.524 -0.470 2.559 1.00 1.00 H new ATOM 117 N TYR A 10 1.923 -2.248 1.941 1.00 1.00 N ATOM 118 CA TYR A 10 3.295 -2.349 2.446 1.00 1.00 C ATOM 119 C TYR A 10 4.317 -2.199 1.316 1.00 1.00 C ATOM 120 O TYR A 10 5.400 -1.643 1.522 1.00 1.00 O ATOM 121 CB TYR A 10 3.488 -3.687 3.164 1.00 1.00 C ATOM 122 CG TYR A 10 2.914 -3.580 4.557 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.530 -3.584 4.741 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.765 -3.469 5.662 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.991 -3.480 6.029 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.227 -3.365 6.952 1.00 1.00 C ATOM 127 CZ TYR A 10 1.841 -3.369 7.132 1.00 1.00 C ATOM 128 OH TYR A 10 1.312 -3.270 8.398 1.00 1.00 O ATOM 0 H TYR A 10 1.481 -3.140 1.720 1.00 1.00 H new ATOM 0 HA TYR A 10 3.459 -1.535 3.152 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.993 -4.486 2.612 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.547 -3.941 3.211 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.873 -3.668 3.888 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.836 -3.463 5.521 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.080 -3.486 6.169 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.883 -3.282 7.806 1.00 1.00 H new ATOM 0 HH TYR A 10 2.039 -3.201 9.052 1.00 1.00 H new ATOM 138 N ASP A 11 3.974 -2.685 0.127 1.00 1.00 N ATOM 139 CA ASP A 11 4.877 -2.578 -1.020 1.00 1.00 C ATOM 140 C ASP A 11 4.899 -1.137 -1.540 1.00 1.00 C ATOM 141 O ASP A 11 5.934 -0.639 -1.991 1.00 1.00 O ATOM 142 CB ASP A 11 4.433 -3.536 -2.131 1.00 1.00 C ATOM 143 CG ASP A 11 5.635 -4.019 -2.928 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.428 -3.192 -3.335 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.744 -5.212 -3.129 1.00 1.00 O ATOM 0 H ASP A 11 3.089 -3.152 -0.069 1.00 1.00 H new ATOM 0 HA ASP A 11 5.884 -2.851 -0.703 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.910 -4.388 -1.697 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.728 -3.033 -2.793 1.00 1.00 H new ATOM 150 N HIS A 12 3.749 -0.472 -1.451 1.00 1.00 N ATOM 151 CA HIS A 12 3.626 0.915 -1.896 1.00 1.00 C ATOM 152 C HIS A 12 3.368 1.838 -0.696 1.00 1.00 C ATOM 153 O HIS A 12 2.252 2.328 -0.492 1.00 1.00 O ATOM 154 CB HIS A 12 2.480 1.026 -2.906 1.00 1.00 C ATOM 155 CG HIS A 12 2.658 -0.010 -3.981 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.185 0.292 -5.224 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.399 -1.353 -4.001 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.230 -0.847 -5.938 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.760 -1.884 -5.238 1.00 1.00 N ATOM 0 H HIS A 12 2.889 -0.871 -1.075 1.00 1.00 H new ATOM 0 HA HIS A 12 4.557 1.223 -2.373 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.523 0.884 -2.404 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.464 2.023 -3.346 1.00 1.00 H new ATOM 0 HD2 HIS A 12 1.978 -1.917 -3.182 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.600 -0.915 -6.950 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.682 -2.854 -5.543 1.00 1.00 H new ATOM 167 N PRO A 13 4.380 2.073 0.103 1.00 1.00 N ATOM 168 CA PRO A 13 4.269 2.944 1.317 1.00 1.00 C ATOM 169 C PRO A 13 4.132 4.430 0.972 1.00 1.00 C ATOM 170 O PRO A 13 3.954 5.269 1.857 1.00 1.00 O ATOM 171 CB PRO A 13 5.576 2.675 2.066 1.00 1.00 C ATOM 172 CG PRO A 13 6.552 2.252 1.019 1.00 1.00 C ATOM 173 CD PRO A 13 5.743 1.537 -0.063 1.00 1.00 C ATOM 0 HA PRO A 13 3.376 2.717 1.899 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.921 3.568 2.587 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.445 1.897 2.818 1.00 1.00 H new ATOM 0 HG2 PRO A 13 7.076 3.114 0.606 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.309 1.590 1.439 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.136 1.744 -1.058 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.766 0.455 0.070 1.00 1.00 H new ATOM 181 N GLU A 14 4.219 4.749 -0.311 1.00 1.00 N ATOM 182 CA GLU A 14 4.103 6.133 -0.759 1.00 1.00 C ATOM 183 C GLU A 14 2.654 6.449 -1.124 1.00 1.00 C ATOM 184 O GLU A 14 2.140 7.522 -0.803 1.00 1.00 O ATOM 185 CB GLU A 14 5.013 6.383 -1.974 1.00 1.00 C ATOM 186 CG GLU A 14 6.018 5.230 -2.126 1.00 1.00 C ATOM 187 CD GLU A 14 5.424 4.125 -2.981 1.00 1.00 C ATOM 188 OE1 GLU A 14 4.343 3.675 -2.659 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.057 3.751 -3.948 1.00 1.00 O ATOM 0 H GLU A 14 4.369 4.072 -1.059 1.00 1.00 H new ATOM 0 HA GLU A 14 4.416 6.786 0.055 1.00 1.00 H new ATOM 0 HB2 GLU A 14 4.410 6.472 -2.878 1.00 1.00 H new ATOM 0 HB3 GLU A 14 5.545 7.326 -1.852 1.00 1.00 H new ATOM 0 HG2 GLU A 14 6.938 5.597 -2.581 1.00 1.00 H new ATOM 0 HG3 GLU A 14 6.283 4.837 -1.144 1.00 1.00 H new ATOM 196 N ILE A 15 1.999 5.504 -1.790 1.00 1.00 N ATOM 197 CA ILE A 15 0.605 5.690 -2.196 1.00 1.00 C ATOM 198 C ILE A 15 -0.338 5.513 -1.006 1.00 1.00 C ATOM 199 O ILE A 15 -1.283 6.282 -0.835 1.00 1.00 O ATOM 200 CB ILE A 15 0.235 4.697 -3.310 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.077 3.321 -2.711 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.400 4.557 -4.287 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.233 2.298 -3.836 1.00 1.00 C ATOM 0 H ILE A 15 2.404 4.608 -2.060 1.00 1.00 H new ATOM 0 HA ILE A 15 0.497 6.706 -2.575 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.644 5.074 -3.832 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.723 3.016 -2.037 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -0.991 3.369 -2.120 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.132 3.852 -5.074 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.622 5.528 -4.730 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.278 4.191 -3.756 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.455 1.320 -3.410 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.048 2.601 -4.493 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.693 2.243 -4.409 1.00 1.00 H new ATOM 215 N CYS A 16 -0.079 4.497 -0.189 1.00 1.00 N ATOM 216 CA CYS A 16 -0.914 4.231 0.980 1.00 1.00 C ATOM 217 C CYS A 16 -0.388 4.956 2.217 1.00 1.00 C ATOM 218 O CYS A 16 -0.907 4.775 3.315 1.00 1.00 O ATOM 219 CB CYS A 16 -0.956 2.730 1.247 1.00 1.00 C ATOM 220 SG CYS A 16 -2.058 1.939 0.047 1.00 1.00 S ATOM 0 H CYS A 16 0.697 3.847 -0.312 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.918 4.601 0.771 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.046 2.307 1.172 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.307 2.539 2.261 1.00 1.00 H new