USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 CYS N :NH3+ 143:sc= 0.0275 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.367 X(o=-0.37,f=0) USER MOD Single : A 5 SER OG : rot -28:sc= 0.213 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= -0.0222 (180deg=-0.107) USER MOD Single : A 12 HIS : no HD1:sc= -5.24! C(o=-5.2!,f=-6!) USER MOD Single : A 13 SER OG : rot 148:sc= -0.651! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.442 8.588 -3.159 1.00 0.00 N ATOM 2 CA CYS A 1 1.657 7.124 -3.348 1.00 0.00 C ATOM 3 C CYS A 1 0.320 6.382 -3.283 1.00 0.00 C ATOM 4 O CYS A 1 -0.717 6.967 -3.042 1.00 0.00 O ATOM 5 CB CYS A 1 2.564 6.704 -2.191 1.00 0.00 C ATOM 6 SG CYS A 1 4.260 6.510 -2.797 1.00 0.00 S ATOM 0 H1 CYS A 1 2.227 8.985 -2.604 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.403 9.056 -4.087 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.547 8.745 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 1 2.101 6.892 -4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.532 7.452 -1.399 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.211 5.768 -1.759 1.00 0.00 H new ATOM 11 N CYS A 2 0.336 5.095 -3.499 1.00 0.00 N ATOM 12 CA CYS A 2 -0.933 4.314 -3.453 1.00 0.00 C ATOM 13 C CYS A 2 -1.642 4.528 -2.115 1.00 0.00 C ATOM 14 O CYS A 2 -1.177 5.259 -1.263 1.00 0.00 O ATOM 15 CB CYS A 2 -0.503 2.855 -3.610 1.00 0.00 C ATOM 16 SG CYS A 2 0.839 2.490 -2.452 1.00 0.00 S ATOM 0 H CYS A 2 1.173 4.550 -3.705 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.634 4.618 -4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.349 2.194 -3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.175 2.670 -4.633 1.00 0.00 H new ATOM 21 N ASN A 3 -2.765 3.894 -1.926 1.00 0.00 N ATOM 22 CA ASN A 3 -3.511 4.057 -0.644 1.00 0.00 C ATOM 23 C ASN A 3 -3.256 2.865 0.274 1.00 0.00 C ATOM 24 O ASN A 3 -3.288 1.724 -0.143 1.00 0.00 O ATOM 25 CB ASN A 3 -4.985 4.118 -1.042 1.00 0.00 C ATOM 26 CG ASN A 3 -5.681 5.227 -0.250 1.00 0.00 C ATOM 27 OD1 ASN A 3 -6.446 5.995 -0.799 1.00 0.00 O ATOM 28 ND2 ASN A 3 -5.448 5.341 1.029 1.00 0.00 N ATOM 0 H ASN A 3 -3.200 3.269 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.199 4.949 -0.101 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.077 4.308 -2.111 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.466 3.160 -0.846 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.908 6.075 1.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.806 4.696 1.490 1.00 0.00 H new ATOM 35 N CYS A 4 -3.006 3.126 1.523 1.00 0.00 N ATOM 36 CA CYS A 4 -2.751 2.020 2.483 1.00 0.00 C ATOM 37 C CYS A 4 -4.003 1.148 2.625 1.00 0.00 C ATOM 38 O CYS A 4 -3.952 0.052 3.146 1.00 0.00 O ATOM 39 CB CYS A 4 -2.431 2.725 3.799 1.00 0.00 C ATOM 40 SG CYS A 4 -0.848 3.602 3.664 1.00 0.00 S ATOM 0 H CYS A 4 -2.967 4.063 1.923 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.944 1.361 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.226 3.428 4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.385 1.997 4.609 1.00 0.00 H new ATOM 45 N SER A 5 -5.125 1.626 2.163 1.00 0.00 N ATOM 46 CA SER A 5 -6.374 0.820 2.269 1.00 0.00 C ATOM 47 C SER A 5 -6.264 -0.430 1.393 1.00 0.00 C ATOM 48 O SER A 5 -7.074 -1.333 1.474 1.00 0.00 O ATOM 49 CB SER A 5 -7.483 1.738 1.759 1.00 0.00 C ATOM 50 OG SER A 5 -8.710 1.021 1.730 1.00 0.00 O ATOM 0 H SER A 5 -5.231 2.537 1.718 1.00 0.00 H new ATOM 0 HA SER A 5 -6.566 0.481 3.287 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.574 2.611 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.238 2.104 0.762 1.00 0.00 H new ATOM 0 HG SER A 5 -8.529 0.068 1.590 1.00 0.00 H new ATOM 56 N SER A 6 -5.266 -0.489 0.553 1.00 0.00 N ATOM 57 CA SER A 6 -5.102 -1.679 -0.330 1.00 0.00 C ATOM 58 C SER A 6 -3.886 -2.500 0.106 1.00 0.00 C ATOM 59 O SER A 6 -2.767 -2.028 0.093 1.00 0.00 O ATOM 60 CB SER A 6 -4.884 -1.106 -1.729 1.00 0.00 C ATOM 61 OG SER A 6 -5.993 -1.442 -2.552 1.00 0.00 O ATOM 0 H SER A 6 -4.557 0.236 0.440 1.00 0.00 H new ATOM 0 HA SER A 6 -5.965 -2.344 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.770 -0.023 -1.677 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.964 -1.504 -2.158 1.00 0.00 H new ATOM 0 HG SER A 6 -5.857 -1.074 -3.450 1.00 0.00 H new ATOM 67 N LYS A 7 -4.099 -3.729 0.487 1.00 0.00 N ATOM 68 CA LYS A 7 -2.956 -4.583 0.918 1.00 0.00 C ATOM 69 C LYS A 7 -1.834 -4.512 -0.117 1.00 0.00 C ATOM 70 O LYS A 7 -0.665 -4.515 0.217 1.00 0.00 O ATOM 71 CB LYS A 7 -3.524 -6.000 0.993 1.00 0.00 C ATOM 72 CG LYS A 7 -3.683 -6.410 2.457 1.00 0.00 C ATOM 73 CD LYS A 7 -5.169 -6.573 2.785 1.00 0.00 C ATOM 74 CE LYS A 7 -5.511 -5.749 4.029 1.00 0.00 C ATOM 75 NZ LYS A 7 -4.859 -6.470 5.158 1.00 0.00 N ATOM 0 H LYS A 7 -5.014 -4.179 0.519 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.536 -4.263 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.488 -6.044 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.861 -6.696 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.154 -7.345 2.643 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.237 -5.657 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.777 -6.246 1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.401 -7.624 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.136 -4.729 3.943 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.589 -5.681 4.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.184 -6.068 6.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.110 -7.478 5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.827 -6.367 5.085 1.00 0.00 H new ATOM 89 N TRP A 8 -2.179 -4.441 -1.373 1.00 0.00 N ATOM 90 CA TRP A 8 -1.129 -4.360 -2.425 1.00 0.00 C ATOM 91 C TRP A 8 -0.227 -3.157 -2.152 1.00 0.00 C ATOM 92 O TRP A 8 0.970 -3.288 -1.993 1.00 0.00 O ATOM 93 CB TRP A 8 -1.890 -4.181 -3.739 1.00 0.00 C ATOM 94 CG TRP A 8 -0.941 -3.743 -4.806 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.214 -4.572 -5.590 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.600 -2.388 -5.218 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.551 -3.813 -6.456 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.347 -2.460 -6.267 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.020 -1.118 -4.789 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.861 -1.311 -6.866 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.504 0.042 -5.390 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.434 -0.054 -6.428 1.00 0.00 C ATOM 0 H TRP A 8 -3.140 -4.436 -1.715 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.492 -5.244 -2.452 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.369 -5.117 -4.025 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.682 -3.442 -3.616 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.229 -5.651 -5.546 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.188 -4.204 -7.150 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.744 -1.033 -3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.585 -1.391 -7.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.832 1.014 -5.051 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.826 0.841 -6.888 1.00 0.00 H new ATOM 113 N CYS A 9 -0.795 -1.985 -2.082 1.00 0.00 N ATOM 114 CA CYS A 9 0.029 -0.776 -1.803 1.00 0.00 C ATOM 115 C CYS A 9 0.981 -1.066 -0.643 1.00 0.00 C ATOM 116 O CYS A 9 2.180 -0.909 -0.751 1.00 0.00 O ATOM 117 CB CYS A 9 -0.977 0.303 -1.406 1.00 0.00 C ATOM 118 SG CYS A 9 -0.095 1.769 -0.813 1.00 0.00 S ATOM 0 H CYS A 9 -1.793 -1.812 -2.206 1.00 0.00 H new ATOM 0 HA CYS A 9 0.634 -0.473 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.602 0.563 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.641 -0.074 -0.628 1.00 0.00 H new ATOM 123 N ARG A 10 0.445 -1.491 0.466 1.00 0.00 N ATOM 124 CA ARG A 10 1.300 -1.799 1.642 1.00 0.00 C ATOM 125 C ARG A 10 2.308 -2.897 1.294 1.00 0.00 C ATOM 126 O ARG A 10 3.394 -2.951 1.836 1.00 0.00 O ATOM 127 CB ARG A 10 0.321 -2.287 2.706 1.00 0.00 C ATOM 128 CG ARG A 10 -0.476 -1.098 3.242 1.00 0.00 C ATOM 129 CD ARG A 10 -1.866 -1.563 3.682 1.00 0.00 C ATOM 130 NE ARG A 10 -1.620 -2.739 4.564 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.627 -3.378 5.097 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.852 -2.991 4.858 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.408 -4.405 5.872 1.00 0.00 N ATOM 0 H ARG A 10 -0.554 -1.639 0.608 1.00 0.00 H new ATOM 0 HA ARG A 10 1.879 -0.938 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.354 -3.031 2.282 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.861 -2.773 3.518 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.049 -0.645 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.565 -0.331 2.472 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.395 -0.774 4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.481 -1.835 2.824 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.665 -3.045 4.751 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.024 -2.188 4.254 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.636 -3.492 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.452 -4.707 6.060 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.193 -4.906 6.289 1.00 0.00 H new ATOM 147 N ASP A 11 1.955 -3.774 0.396 1.00 0.00 N ATOM 148 CA ASP A 11 2.893 -4.869 0.019 1.00 0.00 C ATOM 149 C ASP A 11 3.607 -4.533 -1.294 1.00 0.00 C ATOM 150 O ASP A 11 4.322 -5.345 -1.846 1.00 0.00 O ATOM 151 CB ASP A 11 2.007 -6.104 -0.153 1.00 0.00 C ATOM 152 CG ASP A 11 2.366 -7.144 0.911 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.080 -6.794 1.835 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.920 -8.272 0.782 1.00 0.00 O ATOM 0 H ASP A 11 1.060 -3.780 -0.092 1.00 0.00 H new ATOM 0 HA ASP A 11 3.670 -5.022 0.768 1.00 0.00 H new ATOM 0 HB2 ASP A 11 0.957 -5.826 -0.065 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.143 -6.526 -1.149 1.00 0.00 H new ATOM 159 N HIS A 12 3.418 -3.344 -1.801 1.00 0.00 N ATOM 160 CA HIS A 12 4.090 -2.967 -3.080 1.00 0.00 C ATOM 161 C HIS A 12 4.742 -1.587 -2.956 1.00 0.00 C ATOM 162 O HIS A 12 5.137 -0.989 -3.938 1.00 0.00 O ATOM 163 CB HIS A 12 2.972 -2.935 -4.122 1.00 0.00 C ATOM 164 CG HIS A 12 2.783 -4.311 -4.698 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.166 -4.628 -5.993 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.257 -5.463 -4.170 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.866 -5.924 -6.198 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.310 -6.481 -5.119 1.00 0.00 N ATOM 0 H HIS A 12 2.830 -2.620 -1.388 1.00 0.00 H new ATOM 0 HA HIS A 12 4.881 -3.668 -3.348 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.044 -2.590 -3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.219 -2.228 -4.914 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.862 -5.565 -3.170 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.052 -6.450 -7.123 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.993 -7.445 -5.013 1.00 0.00 H new ATOM 176 N SER A 13 4.861 -1.076 -1.762 1.00 0.00 N ATOM 177 CA SER A 13 5.491 0.264 -1.588 1.00 0.00 C ATOM 178 C SER A 13 5.678 0.574 -0.101 1.00 0.00 C ATOM 179 O SER A 13 5.023 0.006 0.750 1.00 0.00 O ATOM 180 CB SER A 13 4.509 1.251 -2.218 1.00 0.00 C ATOM 181 OG SER A 13 3.190 0.946 -1.780 1.00 0.00 O ATOM 0 H SER A 13 4.550 -1.526 -0.901 1.00 0.00 H new ATOM 0 HA SER A 13 6.477 0.317 -2.051 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.771 2.271 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.566 1.195 -3.305 1.00 0.00 H new ATOM 0 HG SER A 13 2.663 1.771 -1.729 1.00 0.00 H new ATOM 187 N ARG A 14 6.566 1.475 0.215 1.00 0.00 N ATOM 188 CA ARG A 14 6.796 1.829 1.645 1.00 0.00 C ATOM 189 C ARG A 14 6.100 3.152 1.978 1.00 0.00 C ATOM 190 O ARG A 14 6.165 3.636 3.091 1.00 0.00 O ATOM 191 CB ARG A 14 8.313 1.973 1.779 1.00 0.00 C ATOM 192 CG ARG A 14 8.823 2.973 0.737 1.00 0.00 C ATOM 193 CD ARG A 14 9.730 4.001 1.418 1.00 0.00 C ATOM 194 NE ARG A 14 11.010 3.949 0.658 1.00 0.00 N ATOM 195 CZ ARG A 14 11.813 2.927 0.797 1.00 0.00 C ATOM 196 NH1 ARG A 14 11.494 1.945 1.594 1.00 0.00 N ATOM 197 NH2 ARG A 14 12.937 2.890 0.136 1.00 0.00 N ATOM 0 H ARG A 14 7.143 1.982 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 14 6.397 1.078 2.327 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.570 2.313 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.795 1.006 1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.372 2.450 -0.046 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.983 3.475 0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.291 4.998 1.384 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.885 3.756 2.469 1.00 0.00 H new ATOM 0 HE ARG A 14 11.260 4.712 0.029 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.615 1.973 2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.123 1.149 1.700 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.187 3.657 -0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.565 2.094 0.243 1.00 0.00 H new ATOM 211 N CYS A 15 5.433 3.738 1.021 1.00 0.00 N ATOM 212 CA CYS A 15 4.732 5.030 1.281 1.00 0.00 C ATOM 213 C CYS A 15 3.746 4.875 2.441 1.00 0.00 C ATOM 214 O CYS A 15 3.298 5.844 3.020 1.00 0.00 O ATOM 215 CB CYS A 15 3.988 5.344 -0.017 1.00 0.00 C ATOM 216 SG CYS A 15 5.161 5.368 -1.396 1.00 0.00 S ATOM 0 H CYS A 15 5.343 3.379 0.071 1.00 0.00 H new ATOM 0 HA CYS A 15 5.423 5.826 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.216 4.596 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.486 6.308 0.064 1.00 0.00 H new ATOM 221 N CYS A 16 3.406 3.664 2.785 1.00 0.00 N ATOM 222 CA CYS A 16 2.449 3.449 3.907 1.00 0.00 C ATOM 223 C CYS A 16 3.201 3.389 5.238 1.00 0.00 C ATOM 224 O CYS A 16 2.608 3.208 6.283 1.00 0.00 O ATOM 225 CB CYS A 16 1.786 2.108 3.601 1.00 0.00 C ATOM 226 SG CYS A 16 0.329 2.381 2.563 1.00 0.00 S ATOM 0 H CYS A 16 3.749 2.814 2.338 1.00 0.00 H new ATOM 0 HA CYS A 16 1.720 4.255 3.994 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.490 1.449 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.498 1.612 4.528 1.00 0.00 H new HETATM 231 N NH2 A 17 4.499 3.534 5.245 1.00 0.00 N TER 234 NH2 A 17