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 -32:sc= 0.863 USER MOD Single : A 9 ASN : amide:sc= -5.64! C(o=-5.6!,f=-6.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.541 K(o=-0.54,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.151 -0.264 -1.892 1.00 1.00 N ATOM 22 CA CYS A 3 -3.992 0.459 -0.627 1.00 1.00 C ATOM 23 C CYS A 3 -4.807 -0.206 0.478 1.00 1.00 C ATOM 24 O CYS A 3 -4.528 -0.031 1.662 1.00 1.00 O ATOM 25 CB CYS A 3 -4.409 1.925 -0.781 1.00 1.00 C ATOM 26 SG CYS A 3 -3.045 3.004 -0.265 1.00 1.00 S ATOM 0 HA CYS A 3 -2.938 0.427 -0.351 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.676 2.130 -1.818 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.294 2.127 -0.178 1.00 1.00 H new ATOM 31 N SER A 4 -5.799 -0.988 0.076 1.00 1.00 N ATOM 32 CA SER A 4 -6.642 -1.706 1.028 1.00 1.00 C ATOM 33 C SER A 4 -6.134 -3.133 1.214 1.00 1.00 C ATOM 34 O SER A 4 -6.753 -3.938 1.911 1.00 1.00 O ATOM 35 CB SER A 4 -8.081 -1.743 0.522 1.00 1.00 C ATOM 36 OG SER A 4 -8.906 -2.375 1.500 1.00 1.00 O ATOM 0 H SER A 4 -6.042 -1.143 -0.903 1.00 1.00 H new ATOM 0 HA SER A 4 -6.605 -1.186 1.985 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.437 -0.731 0.328 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.134 -2.286 -0.422 1.00 1.00 H new ATOM 0 HG SER A 4 -8.387 -3.059 1.973 1.00 1.00 H new ATOM 42 N ASP A 5 -5.003 -3.435 0.578 1.00 1.00 N ATOM 43 CA ASP A 5 -4.405 -4.761 0.665 1.00 1.00 C ATOM 44 C ASP A 5 -3.027 -4.687 1.331 1.00 1.00 C ATOM 45 O ASP A 5 -2.120 -4.010 0.833 1.00 1.00 O ATOM 46 CB ASP A 5 -4.262 -5.356 -0.742 1.00 1.00 C ATOM 47 CG ASP A 5 -4.060 -6.860 -0.659 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.130 -7.280 0.005 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.832 -7.575 -1.270 1.00 1.00 O ATOM 0 H ASP A 5 -4.484 -2.777 -0.003 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.053 -5.396 1.269 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.152 -5.133 -1.331 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.417 -4.896 -1.255 1.00 1.00 H new ATOM 54 N PRO A 6 -2.849 -5.373 2.432 1.00 1.00 N ATOM 55 CA PRO A 6 -1.546 -5.388 3.159 1.00 1.00 C ATOM 56 C PRO A 6 -0.383 -5.696 2.214 1.00 1.00 C ATOM 57 O PRO A 6 0.746 -5.257 2.430 1.00 1.00 O ATOM 58 CB PRO A 6 -1.722 -6.498 4.201 1.00 1.00 C ATOM 59 CG PRO A 6 -3.195 -6.620 4.412 1.00 1.00 C ATOM 60 CD PRO A 6 -3.864 -6.206 3.101 1.00 1.00 C ATOM 0 HA PRO A 6 -1.306 -4.424 3.607 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.297 -7.438 3.848 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.212 -6.247 5.131 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.464 -7.642 4.678 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.522 -5.981 5.232 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.130 -7.073 2.497 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.783 -5.648 3.280 1.00 1.00 H new ATOM 68 N ARG A 7 -0.676 -6.448 1.160 1.00 1.00 N ATOM 69 CA ARG A 7 0.344 -6.812 0.184 1.00 1.00 C ATOM 70 C ARG A 7 0.813 -5.586 -0.597 1.00 1.00 C ATOM 71 O ARG A 7 2.005 -5.441 -0.872 1.00 1.00 O ATOM 72 CB ARG A 7 -0.213 -7.866 -0.778 1.00 1.00 C ATOM 73 CG ARG A 7 0.901 -8.377 -1.695 1.00 1.00 C ATOM 74 CD ARG A 7 1.003 -7.481 -2.931 1.00 1.00 C ATOM 75 NE ARG A 7 1.127 -8.297 -4.136 1.00 1.00 N ATOM 76 CZ ARG A 7 2.173 -9.071 -4.344 1.00 1.00 C ATOM 77 NH1 ARG A 7 3.106 -9.146 -3.467 1.00 1.00 N ATOM 78 NH2 ARG A 7 2.262 -9.759 -5.420 1.00 1.00 N ATOM 0 H ARG A 7 -1.606 -6.816 0.960 1.00 1.00 H new ATOM 0 HA ARG A 7 1.201 -7.225 0.716 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.641 -8.695 -0.214 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.018 -7.437 -1.374 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.851 -8.385 -1.160 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.696 -9.405 -1.995 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.120 -6.846 -3.002 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.865 -6.820 -2.840 1.00 1.00 H new ATOM 0 HE ARG A 7 0.385 -8.267 -4.835 1.00 1.00 H new ATOM 0 HH11 ARG A 7 3.040 -8.605 -2.605 1.00 1.00 H new ATOM 0 HH12 ARG A 7 3.914 -9.746 -3.632 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.522 -9.709 -6.120 1.00 1.00 H new ATOM 0 HH22 ARG A 7 3.073 -10.357 -5.577 1.00 1.00 H new ATOM 103 N ASN A 9 -0.336 -2.143 0.240 1.00 1.00 N ATOM 104 CA ASN A 9 -0.156 -1.089 1.243 1.00 1.00 C ATOM 105 C ASN A 9 1.290 -1.043 1.757 1.00 1.00 C ATOM 106 O ASN A 9 1.847 0.037 1.960 1.00 1.00 O ATOM 107 CB ASN A 9 -1.114 -1.339 2.416 1.00 1.00 C ATOM 108 CG ASN A 9 -1.405 -0.042 3.156 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.509 0.556 3.741 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.610 0.436 3.162 1.00 1.00 N ATOM 0 HA ASN A 9 -0.376 -0.129 0.776 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.045 -1.770 2.047 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.676 -2.065 3.102 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.811 1.307 3.653 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.358 -0.059 2.676 1.00 1.00 H new ATOM 117 N TYR A 10 1.889 -2.214 1.975 1.00 1.00 N ATOM 118 CA TYR A 10 3.266 -2.278 2.479 1.00 1.00 C ATOM 119 C TYR A 10 4.286 -2.226 1.343 1.00 1.00 C ATOM 120 O TYR A 10 5.449 -1.885 1.558 1.00 1.00 O ATOM 121 CB TYR A 10 3.453 -3.555 3.300 1.00 1.00 C ATOM 122 CG TYR A 10 2.426 -3.595 4.410 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.925 -2.406 4.956 1.00 1.00 C ATOM 124 CD2 TYR A 10 1.977 -4.825 4.893 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.975 -2.452 5.984 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.029 -4.871 5.920 1.00 1.00 C ATOM 127 CZ TYR A 10 0.530 -3.684 6.465 1.00 1.00 C ATOM 128 OH TYR A 10 -0.402 -3.732 7.477 1.00 1.00 O ATOM 0 H TYR A 10 1.452 -3.121 1.814 1.00 1.00 H new ATOM 0 HA TYR A 10 3.436 -1.407 3.112 1.00 1.00 H new ATOM 0 HB2 TYR A 10 3.347 -4.431 2.660 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.459 -3.587 3.719 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.272 -1.453 4.584 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.362 -5.742 4.473 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.587 -1.535 6.404 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.682 -5.824 6.292 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.603 -4.667 7.692 1.00 1.00 H new ATOM 138 N ASP A 11 3.842 -2.544 0.138 1.00 1.00 N ATOM 139 CA ASP A 11 4.724 -2.510 -1.028 1.00 1.00 C ATOM 140 C ASP A 11 4.721 -1.116 -1.665 1.00 1.00 C ATOM 141 O ASP A 11 5.708 -0.697 -2.276 1.00 1.00 O ATOM 142 CB ASP A 11 4.271 -3.556 -2.052 1.00 1.00 C ATOM 143 CG ASP A 11 5.151 -4.788 -1.961 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.342 -5.278 -0.867 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.625 -5.229 -2.991 1.00 1.00 O ATOM 0 H ASP A 11 2.883 -2.828 -0.063 1.00 1.00 H new ATOM 0 HA ASP A 11 5.739 -2.740 -0.705 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.231 -3.828 -1.870 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.320 -3.138 -3.057 1.00 1.00 H new ATOM 150 N HIS A 12 3.604 -0.409 -1.510 1.00 1.00 N ATOM 151 CA HIS A 12 3.465 0.936 -2.063 1.00 1.00 C ATOM 152 C HIS A 12 3.143 1.968 -0.963 1.00 1.00 C ATOM 153 O HIS A 12 2.294 2.842 -1.155 1.00 1.00 O ATOM 154 CB HIS A 12 2.340 0.947 -3.108 1.00 1.00 C ATOM 155 CG HIS A 12 2.553 -0.147 -4.118 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.989 0.112 -5.407 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.368 -1.504 -4.050 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.050 -1.064 -6.059 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.682 -2.083 -5.277 1.00 1.00 N ATOM 0 H HIS A 12 2.783 -0.745 -1.007 1.00 1.00 H new ATOM 0 HA HIS A 12 4.414 1.210 -2.524 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.376 0.814 -2.616 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.311 1.914 -3.610 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.030 -2.042 -3.177 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.359 -1.171 -7.088 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.640 -3.071 -5.525 1.00 1.00 H new ATOM 167 N PRO A 13 3.802 1.900 0.176 1.00 1.00 N ATOM 168 CA PRO A 13 3.560 2.860 1.295 1.00 1.00 C ATOM 169 C PRO A 13 3.451 4.297 0.789 1.00 1.00 C ATOM 170 O PRO A 13 2.639 5.086 1.275 1.00 1.00 O ATOM 171 CB PRO A 13 4.784 2.682 2.195 1.00 1.00 C ATOM 172 CG PRO A 13 5.263 1.290 1.943 1.00 1.00 C ATOM 173 CD PRO A 13 4.840 0.914 0.520 1.00 1.00 C ATOM 0 HA PRO A 13 2.621 2.668 1.814 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.557 3.413 1.956 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.524 2.824 3.244 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.346 1.231 2.050 1.00 1.00 H new ATOM 0 HG3 PRO A 13 4.833 0.598 2.667 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.681 0.964 -0.171 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.452 -0.104 0.476 1.00 1.00 H new ATOM 181 N GLU A 14 4.274 4.607 -0.206 1.00 1.00 N ATOM 182 CA GLU A 14 4.293 5.933 -0.818 1.00 1.00 C ATOM 183 C GLU A 14 2.877 6.408 -1.157 1.00 1.00 C ATOM 184 O GLU A 14 2.568 7.597 -1.045 1.00 1.00 O ATOM 185 CB GLU A 14 5.141 5.875 -2.095 1.00 1.00 C ATOM 186 CG GLU A 14 5.346 7.287 -2.654 1.00 1.00 C ATOM 187 CD GLU A 14 6.445 8.002 -1.884 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.593 7.865 -2.261 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.126 8.672 -0.922 1.00 1.00 O ATOM 0 H GLU A 14 4.943 3.952 -0.610 1.00 1.00 H new ATOM 0 HA GLU A 14 4.722 6.642 -0.110 1.00 1.00 H new ATOM 0 HB2 GLU A 14 6.106 5.417 -1.880 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.650 5.248 -2.839 1.00 1.00 H new ATOM 0 HG2 GLU A 14 5.608 7.233 -3.711 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.416 7.852 -2.585 1.00 1.00 H new ATOM 196 N ILE A 15 2.024 5.475 -1.573 1.00 1.00 N ATOM 197 CA ILE A 15 0.645 5.809 -1.933 1.00 1.00 C ATOM 198 C ILE A 15 -0.286 5.695 -0.724 1.00 1.00 C ATOM 199 O ILE A 15 -1.143 6.552 -0.506 1.00 1.00 O ATOM 200 CB ILE A 15 0.158 4.892 -3.071 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.480 3.617 -2.502 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.342 4.496 -3.959 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.788 2.647 -3.644 1.00 1.00 C ATOM 0 H ILE A 15 2.260 4.487 -1.669 1.00 1.00 H new ATOM 0 HA ILE A 15 0.625 6.844 -2.276 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.584 5.436 -3.655 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.195 3.149 -1.785 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.395 3.864 -1.964 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.993 3.847 -4.763 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.793 5.392 -4.386 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.084 3.966 -3.361 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.241 1.742 -3.240 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.479 3.117 -4.344 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.136 2.390 -4.162 1.00 1.00 H new ATOM 215 N CYS A 16 -0.116 4.628 0.051 1.00 1.00 N ATOM 216 CA CYS A 16 -0.951 4.405 1.234 1.00 1.00 C ATOM 217 C CYS A 16 -0.625 5.403 2.345 1.00 1.00 C ATOM 218 O CYS A 16 -1.490 5.746 3.149 1.00 1.00 O ATOM 219 CB CYS A 16 -0.741 2.981 1.751 1.00 1.00 C ATOM 220 SG CYS A 16 -1.914 1.851 0.952 1.00 1.00 S ATOM 0 H CYS A 16 0.586 3.907 -0.114 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.992 4.547 0.943 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.281 2.659 1.550 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.877 2.954 2.832 1.00 1.00 H new