USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -1.44! C(o=-1.4!,f=-6.7!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.416 X(o=-0.42,f=-0.41) USER MOD Single : A 13 SER OG : rot 118:sc= -0.406! USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.552 4.921 -3.518 1.00 0.00 N ATOM 12 CA CYS A 2 -0.710 4.128 -3.532 1.00 0.00 C ATOM 13 C CYS A 2 -1.549 4.449 -2.291 1.00 0.00 C ATOM 14 O CYS A 2 -1.267 5.382 -1.566 1.00 0.00 O ATOM 15 CB CYS A 2 -0.262 2.666 -3.515 1.00 0.00 C ATOM 16 SG CYS A 2 0.800 2.377 -2.078 1.00 0.00 S ATOM 0 HA CYS A 2 -1.329 4.352 -4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.131 2.009 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.277 2.429 -4.432 1.00 0.00 H new ATOM 21 N ASN A 3 -2.577 3.685 -2.042 1.00 0.00 N ATOM 22 CA ASN A 3 -3.429 3.951 -0.848 1.00 0.00 C ATOM 23 C ASN A 3 -3.235 2.847 0.194 1.00 0.00 C ATOM 24 O ASN A 3 -3.186 1.677 -0.126 1.00 0.00 O ATOM 25 CB ASN A 3 -4.865 3.951 -1.375 1.00 0.00 C ATOM 26 CG ASN A 3 -5.096 2.708 -2.240 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.341 2.440 -3.153 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.117 1.936 -1.988 1.00 0.00 N ATOM 0 H ASN A 3 -2.864 2.889 -2.612 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.177 4.893 -0.361 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.568 3.963 -0.542 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.048 4.852 -1.960 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.282 1.106 -2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.750 2.162 -1.221 1.00 0.00 H new ATOM 35 N CYS A 4 -3.119 3.214 1.442 1.00 0.00 N ATOM 36 CA CYS A 4 -2.923 2.190 2.508 1.00 0.00 C ATOM 37 C CYS A 4 -4.197 1.361 2.697 1.00 0.00 C ATOM 38 O CYS A 4 -4.226 0.420 3.465 1.00 0.00 O ATOM 39 CB CYS A 4 -2.616 2.995 3.770 1.00 0.00 C ATOM 40 SG CYS A 4 -0.890 3.536 3.737 1.00 0.00 S ATOM 0 H CYS A 4 -3.152 4.179 1.769 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.126 1.487 2.263 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.278 3.859 3.833 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.801 2.387 4.656 1.00 0.00 H new ATOM 45 N SER A 5 -5.250 1.702 2.005 1.00 0.00 N ATOM 46 CA SER A 5 -6.518 0.929 2.152 1.00 0.00 C ATOM 47 C SER A 5 -6.415 -0.407 1.412 1.00 0.00 C ATOM 48 O SER A 5 -7.296 -1.240 1.493 1.00 0.00 O ATOM 49 CB SER A 5 -7.593 1.811 1.518 1.00 0.00 C ATOM 50 OG SER A 5 -7.530 3.112 2.086 1.00 0.00 O ATOM 0 H SER A 5 -5.288 2.480 1.346 1.00 0.00 H new ATOM 0 HA SER A 5 -6.741 0.697 3.193 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.445 1.865 0.439 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.579 1.377 1.683 1.00 0.00 H new ATOM 0 HG SER A 5 -8.217 3.680 1.680 1.00 0.00 H new ATOM 56 N SER A 6 -5.348 -0.618 0.691 1.00 0.00 N ATOM 57 CA SER A 6 -5.194 -1.901 -0.053 1.00 0.00 C ATOM 58 C SER A 6 -3.893 -2.599 0.350 1.00 0.00 C ATOM 59 O SER A 6 -2.839 -1.995 0.386 1.00 0.00 O ATOM 60 CB SER A 6 -5.153 -1.498 -1.526 1.00 0.00 C ATOM 61 OG SER A 6 -6.263 -2.074 -2.202 1.00 0.00 O ATOM 0 H SER A 6 -4.577 0.041 0.585 1.00 0.00 H new ATOM 0 HA SER A 6 -6.003 -2.600 0.158 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.180 -0.412 -1.619 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.221 -1.834 -1.981 1.00 0.00 H new ATOM 0 HG SER A 6 -6.240 -1.816 -3.147 1.00 0.00 H new ATOM 67 N LYS A 7 -3.957 -3.868 0.651 1.00 0.00 N ATOM 68 CA LYS A 7 -2.722 -4.604 1.049 1.00 0.00 C ATOM 69 C LYS A 7 -1.657 -4.466 -0.043 1.00 0.00 C ATOM 70 O LYS A 7 -0.479 -4.361 0.235 1.00 0.00 O ATOM 71 CB LYS A 7 -3.160 -6.061 1.198 1.00 0.00 C ATOM 72 CG LYS A 7 -2.311 -6.743 2.274 1.00 0.00 C ATOM 73 CD LYS A 7 -2.755 -6.261 3.657 1.00 0.00 C ATOM 74 CE LYS A 7 -1.747 -6.731 4.708 1.00 0.00 C ATOM 75 NZ LYS A 7 -2.577 -7.209 5.849 1.00 0.00 N ATOM 0 H LYS A 7 -4.810 -4.427 0.639 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.285 -4.218 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.215 -6.109 1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.050 -6.584 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.417 -7.826 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.257 -6.515 2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.829 -5.174 3.669 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.746 -6.650 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.114 -7.528 4.319 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.087 -5.919 5.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.956 -7.548 6.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.164 -6.427 6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.190 -7.986 5.530 1.00 0.00 H new ATOM 89 N TRP A 8 -2.065 -4.458 -1.283 1.00 0.00 N ATOM 90 CA TRP A 8 -1.079 -4.316 -2.392 1.00 0.00 C ATOM 91 C TRP A 8 -0.262 -3.041 -2.186 1.00 0.00 C ATOM 92 O TRP A 8 0.951 -3.050 -2.239 1.00 0.00 O ATOM 93 CB TRP A 8 -1.922 -4.218 -3.663 1.00 0.00 C ATOM 94 CG TRP A 8 -1.049 -3.842 -4.816 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.469 -4.717 -5.671 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.649 -2.513 -5.257 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.263 -4.008 -6.607 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.183 -2.646 -6.394 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.923 -1.217 -4.783 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.722 -1.532 -7.039 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.382 -0.095 -5.431 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.440 -0.252 -6.556 1.00 0.00 C ATOM 0 H TRP A 8 -3.038 -4.544 -1.576 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.376 -5.148 -2.441 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.412 -5.171 -3.861 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.709 -3.476 -3.533 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.562 -5.792 -5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.797 -4.439 -7.362 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.553 -1.084 -3.916 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.353 -1.659 -7.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.600 0.896 -5.060 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.854 0.615 -7.048 1.00 0.00 H new ATOM 113 N CYS A 9 -0.923 -1.944 -1.938 1.00 0.00 N ATOM 114 CA CYS A 9 -0.191 -0.667 -1.710 1.00 0.00 C ATOM 115 C CYS A 9 0.838 -0.860 -0.600 1.00 0.00 C ATOM 116 O CYS A 9 2.007 -0.565 -0.753 1.00 0.00 O ATOM 117 CB CYS A 9 -1.266 0.321 -1.263 1.00 0.00 C ATOM 118 SG CYS A 9 -0.483 1.823 -0.620 1.00 0.00 S ATOM 0 H CYS A 9 -1.939 -1.877 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 9 0.342 -0.323 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.917 0.569 -2.101 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.893 -0.132 -0.495 1.00 0.00 H new ATOM 123 N ARG A 10 0.399 -1.357 0.518 1.00 0.00 N ATOM 124 CA ARG A 10 1.323 -1.581 1.660 1.00 0.00 C ATOM 125 C ARG A 10 2.441 -2.555 1.270 1.00 0.00 C ATOM 126 O ARG A 10 3.529 -2.509 1.807 1.00 0.00 O ATOM 127 CB ARG A 10 0.439 -2.190 2.746 1.00 0.00 C ATOM 128 CG ARG A 10 -0.553 -1.140 3.246 1.00 0.00 C ATOM 129 CD ARG A 10 -1.923 -1.790 3.451 1.00 0.00 C ATOM 130 NE ARG A 10 -1.770 -2.629 4.673 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.818 -3.179 5.226 1.00 0.00 C ATOM 132 NH1 ARG A 10 -4.005 -2.993 4.714 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.679 -3.914 6.295 1.00 0.00 N ATOM 0 H ARG A 10 -0.571 -1.621 0.692 1.00 0.00 H new ATOM 0 HA ARG A 10 1.813 -0.663 1.984 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.097 -3.053 2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.054 -2.547 3.572 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.200 -0.707 4.182 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.629 -0.325 2.527 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.701 -1.038 3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.206 -2.395 2.589 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.845 -2.774 5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.116 -2.417 3.880 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.821 -3.424 5.148 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.753 -4.058 6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.496 -4.344 6.728 1.00 0.00 H new ATOM 147 N ASP A 11 2.181 -3.443 0.347 1.00 0.00 N ATOM 148 CA ASP A 11 3.234 -4.421 -0.058 1.00 0.00 C ATOM 149 C ASP A 11 4.025 -3.905 -1.266 1.00 0.00 C ATOM 150 O ASP A 11 5.234 -4.020 -1.319 1.00 0.00 O ATOM 151 CB ASP A 11 2.468 -5.692 -0.425 1.00 0.00 C ATOM 152 CG ASP A 11 2.344 -6.588 0.809 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.496 -6.307 1.638 1.00 0.00 O ATOM 154 OD2 ASP A 11 3.102 -7.541 0.901 1.00 0.00 O ATOM 0 H ASP A 11 1.290 -3.534 -0.142 1.00 0.00 H new ATOM 0 HA ASP A 11 3.960 -4.589 0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.478 -5.436 -0.803 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.986 -6.224 -1.223 1.00 0.00 H new ATOM 159 N HIS A 12 3.357 -3.352 -2.240 1.00 0.00 N ATOM 160 CA HIS A 12 4.076 -2.846 -3.447 1.00 0.00 C ATOM 161 C HIS A 12 4.611 -1.431 -3.212 1.00 0.00 C ATOM 162 O HIS A 12 5.076 -0.777 -4.124 1.00 0.00 O ATOM 163 CB HIS A 12 3.025 -2.841 -4.557 1.00 0.00 C ATOM 164 CG HIS A 12 3.037 -4.168 -5.265 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.420 -4.294 -6.590 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.718 -5.435 -4.844 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.322 -5.594 -6.919 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.899 -6.335 -5.891 1.00 0.00 N ATOM 0 H HIS A 12 2.345 -3.228 -2.254 1.00 0.00 H new ATOM 0 HA HIS A 12 4.938 -3.465 -3.695 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.038 -2.650 -4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.231 -2.038 -5.264 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.378 -5.694 -3.852 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.557 -5.991 -7.896 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.742 -7.343 -5.876 1.00 0.00 H new ATOM 176 N SER A 13 4.550 -0.950 -2.001 1.00 0.00 N ATOM 177 CA SER A 13 5.058 0.423 -1.723 1.00 0.00 C ATOM 178 C SER A 13 5.342 0.592 -0.228 1.00 0.00 C ATOM 179 O SER A 13 4.672 0.021 0.610 1.00 0.00 O ATOM 180 CB SER A 13 3.936 1.363 -2.165 1.00 0.00 C ATOM 181 OG SER A 13 2.821 0.600 -2.607 1.00 0.00 O ATOM 0 H SER A 13 4.172 -1.446 -1.194 1.00 0.00 H new ATOM 0 HA SER A 13 5.991 0.629 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.642 2.009 -1.338 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.287 2.012 -2.968 1.00 0.00 H new ATOM 0 HG SER A 13 2.049 0.786 -2.033 1.00 0.00 H new ATOM 187 N ARG A 14 6.331 1.373 0.111 1.00 0.00 N ATOM 188 CA ARG A 14 6.658 1.578 1.552 1.00 0.00 C ATOM 189 C ARG A 14 6.132 2.937 2.024 1.00 0.00 C ATOM 190 O ARG A 14 6.560 3.462 3.032 1.00 0.00 O ATOM 191 CB ARG A 14 8.186 1.542 1.618 1.00 0.00 C ATOM 192 CG ARG A 14 8.690 0.210 1.060 1.00 0.00 C ATOM 193 CD ARG A 14 9.375 -0.583 2.175 1.00 0.00 C ATOM 194 NE ARG A 14 9.047 -2.008 1.891 1.00 0.00 N ATOM 195 CZ ARG A 14 9.698 -2.662 0.966 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.638 -2.068 0.280 1.00 0.00 N ATOM 197 NH2 ARG A 14 9.408 -3.910 0.725 1.00 0.00 N ATOM 0 H ARG A 14 6.926 1.878 -0.546 1.00 0.00 H new ATOM 0 HA ARG A 14 6.204 0.822 2.192 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.605 2.370 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.519 1.666 2.648 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.858 -0.363 0.650 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.389 0.387 0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.452 -0.418 2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.009 -0.282 3.156 1.00 0.00 H new ATOM 0 HE ARG A 14 8.311 -2.475 2.421 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.865 -1.091 0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.145 -2.581 -0.441 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.673 -4.375 1.258 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.916 -4.421 0.003 1.00 0.00 H new ATOM 211 N CYS A 15 5.206 3.506 1.304 1.00 0.00 N ATOM 212 CA CYS A 15 4.652 4.829 1.713 1.00 0.00 C ATOM 213 C CYS A 15 3.776 4.672 2.960 1.00 0.00 C ATOM 214 O CYS A 15 3.441 5.636 3.620 1.00 0.00 O ATOM 215 CB CYS A 15 3.812 5.290 0.524 1.00 0.00 C ATOM 216 SG CYS A 15 4.880 5.508 -0.920 1.00 0.00 S ATOM 0 H CYS A 15 4.808 3.113 0.451 1.00 0.00 H new ATOM 0 HA CYS A 15 5.434 5.546 1.962 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.035 4.557 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.309 6.227 0.762 1.00 0.00 H new ATOM 0 HG CYS A 15 4.165 5.898 -1.933 1.00 0.00 H new ATOM 221 N CYS A 16 3.405 3.465 3.289 1.00 0.00 N ATOM 222 CA CYS A 16 2.552 3.250 4.493 1.00 0.00 C ATOM 223 C CYS A 16 3.430 2.972 5.716 1.00 0.00 C ATOM 224 O CYS A 16 3.004 3.141 6.840 1.00 0.00 O ATOM 225 CB CYS A 16 1.696 2.028 4.160 1.00 0.00 C ATOM 226 SG CYS A 16 0.066 2.210 4.923 1.00 0.00 S ATOM 0 H CYS A 16 3.655 2.619 2.777 1.00 0.00 H new ATOM 0 HA CYS A 16 1.942 4.122 4.729 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.594 1.925 3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.180 1.121 4.523 1.00 0.00 H new