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 Set 1.1: A 3 ASN : amide:sc= -0.489! C(o=-0.49!,f=-7.1!) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ -150:sc= 0.927 (180deg=0.513) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -140:sc= -0.0937 (180deg=-1.19!) USER MOD Single : A 12 HIS : no HD1:sc= -3.7! K(o=-3.7!,f=-2.4) USER MOD Single : A 13 SER OG : rot -111:sc= 0.525 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.032 8.294 -3.762 1.00 0.00 N ATOM 2 CA CYS A 1 2.146 6.813 -3.632 1.00 0.00 C ATOM 3 C CYS A 1 0.760 6.164 -3.711 1.00 0.00 C ATOM 4 O CYS A 1 -0.206 6.789 -4.098 1.00 0.00 O ATOM 5 CB CYS A 1 2.767 6.584 -2.253 1.00 0.00 C ATOM 6 SG CYS A 1 1.798 7.463 -1.003 1.00 0.00 S ATOM 0 H1 CYS A 1 2.894 8.671 -4.205 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.209 8.528 -4.353 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.913 8.717 -2.819 1.00 0.00 H new ATOM 0 HA CYS A 1 2.747 6.374 -4.429 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.792 5.518 -2.026 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.798 6.937 -2.243 1.00 0.00 H new ATOM 11 N CYS A 2 0.658 4.916 -3.348 1.00 0.00 N ATOM 12 CA CYS A 2 -0.667 4.228 -3.403 1.00 0.00 C ATOM 13 C CYS A 2 -1.428 4.435 -2.089 1.00 0.00 C ATOM 14 O CYS A 2 -0.959 5.100 -1.188 1.00 0.00 O ATOM 15 CB CYS A 2 -0.346 2.745 -3.612 1.00 0.00 C ATOM 16 SG CYS A 2 0.758 2.164 -2.299 1.00 0.00 S ATOM 0 H CYS A 2 1.432 4.341 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.298 4.620 -4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.266 2.161 -3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.123 2.599 -4.585 1.00 0.00 H new ATOM 21 N ASN A 3 -2.602 3.873 -1.976 1.00 0.00 N ATOM 22 CA ASN A 3 -3.394 4.043 -0.722 1.00 0.00 C ATOM 23 C ASN A 3 -3.172 2.855 0.216 1.00 0.00 C ATOM 24 O ASN A 3 -3.162 1.714 -0.201 1.00 0.00 O ATOM 25 CB ASN A 3 -4.853 4.099 -1.175 1.00 0.00 C ATOM 26 CG ASN A 3 -5.188 2.841 -1.980 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.378 2.363 -2.748 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.357 2.282 -1.832 1.00 0.00 N ATOM 0 H ASN A 3 -3.047 3.304 -2.697 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.102 4.938 -0.173 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -5.511 4.175 -0.309 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.022 4.988 -1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.592 1.442 -2.362 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.037 2.684 -1.187 1.00 0.00 H new ATOM 35 N CYS A 4 -2.992 3.117 1.483 1.00 0.00 N ATOM 36 CA CYS A 4 -2.770 2.005 2.453 1.00 0.00 C ATOM 37 C CYS A 4 -4.036 1.154 2.587 1.00 0.00 C ATOM 38 O CYS A 4 -4.019 0.088 3.170 1.00 0.00 O ATOM 39 CB CYS A 4 -2.450 2.700 3.777 1.00 0.00 C ATOM 40 SG CYS A 4 -0.722 3.232 3.778 1.00 0.00 S ATOM 0 H CYS A 4 -2.989 4.053 1.888 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.971 1.334 2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.106 3.559 3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.633 2.021 4.610 1.00 0.00 H new ATOM 45 N SER A 5 -5.133 1.619 2.057 1.00 0.00 N ATOM 46 CA SER A 5 -6.400 0.839 2.157 1.00 0.00 C ATOM 47 C SER A 5 -6.317 -0.428 1.302 1.00 0.00 C ATOM 48 O SER A 5 -7.197 -1.266 1.333 1.00 0.00 O ATOM 49 CB SER A 5 -7.480 1.774 1.621 1.00 0.00 C ATOM 50 OG SER A 5 -7.531 2.944 2.427 1.00 0.00 O ATOM 0 H SER A 5 -5.208 2.506 1.559 1.00 0.00 H new ATOM 0 HA SER A 5 -6.605 0.517 3.178 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.266 2.041 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.447 1.272 1.627 1.00 0.00 H new ATOM 0 HG SER A 5 -8.223 3.548 2.084 1.00 0.00 H new ATOM 56 N SER A 6 -5.270 -0.578 0.539 1.00 0.00 N ATOM 57 CA SER A 6 -5.140 -1.792 -0.318 1.00 0.00 C ATOM 58 C SER A 6 -3.937 -2.629 0.127 1.00 0.00 C ATOM 59 O SER A 6 -2.806 -2.188 0.068 1.00 0.00 O ATOM 60 CB SER A 6 -4.924 -1.255 -1.730 1.00 0.00 C ATOM 61 OG SER A 6 -6.146 -1.329 -2.455 1.00 0.00 O ATOM 0 H SER A 6 -4.499 0.086 0.471 1.00 0.00 H new ATOM 0 HA SER A 6 -6.016 -2.438 -0.255 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.574 -0.223 -1.689 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.152 -1.834 -2.237 1.00 0.00 H new ATOM 0 HG SER A 6 -6.010 -0.983 -3.362 1.00 0.00 H new ATOM 67 N LYS A 7 -4.170 -3.836 0.565 1.00 0.00 N ATOM 68 CA LYS A 7 -3.036 -4.698 1.007 1.00 0.00 C ATOM 69 C LYS A 7 -1.892 -4.605 -0.003 1.00 0.00 C ATOM 70 O LYS A 7 -0.734 -4.537 0.360 1.00 0.00 O ATOM 71 CB LYS A 7 -3.601 -6.119 1.047 1.00 0.00 C ATOM 72 CG LYS A 7 -4.389 -6.321 2.342 1.00 0.00 C ATOM 73 CD LYS A 7 -3.612 -7.254 3.274 1.00 0.00 C ATOM 74 CE LYS A 7 -4.349 -8.591 3.393 1.00 0.00 C ATOM 75 NZ LYS A 7 -5.648 -8.256 4.037 1.00 0.00 N ATOM 0 H LYS A 7 -5.094 -4.262 0.636 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.639 -4.396 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.247 -6.289 0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.791 -6.845 0.985 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.559 -5.361 2.830 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.369 -6.744 2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.606 -7.415 2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.506 -6.797 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.499 -9.048 2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.782 -9.303 3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.893 -8.993 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.569 -7.339 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.391 -8.202 3.312 1.00 0.00 H new ATOM 89 N TRP A 8 -2.206 -4.594 -1.270 1.00 0.00 N ATOM 90 CA TRP A 8 -1.132 -4.494 -2.296 1.00 0.00 C ATOM 91 C TRP A 8 -0.302 -3.237 -2.040 1.00 0.00 C ATOM 92 O TRP A 8 0.902 -3.292 -1.893 1.00 0.00 O ATOM 93 CB TRP A 8 -1.859 -4.392 -3.637 1.00 0.00 C ATOM 94 CG TRP A 8 -0.893 -3.955 -4.692 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.155 -4.788 -5.461 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.548 -2.601 -5.107 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.621 -4.032 -6.322 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.415 -2.679 -6.142 1.00 0.00 C ATOM 99 CE3 TRP A 8 -0.970 -1.326 -4.690 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.939 -1.533 -6.741 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.445 -0.170 -5.292 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.508 -0.275 -6.316 1.00 0.00 C ATOM 0 H TRP A 8 -3.156 -4.650 -1.637 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.454 -5.347 -2.275 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.293 -5.356 -3.902 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.682 -3.681 -3.564 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.169 -5.867 -5.411 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.266 -4.426 -7.006 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.703 -1.235 -3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.673 -1.619 -7.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.777 0.804 -4.965 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.908 0.617 -6.775 1.00 0.00 H new ATOM 113 N CYS A 9 -0.943 -2.102 -1.969 1.00 0.00 N ATOM 114 CA CYS A 9 -0.197 -0.842 -1.704 1.00 0.00 C ATOM 115 C CYS A 9 0.792 -1.065 -0.562 1.00 0.00 C ATOM 116 O CYS A 9 1.973 -0.806 -0.683 1.00 0.00 O ATOM 117 CB CYS A 9 -1.269 0.163 -1.284 1.00 0.00 C ATOM 118 SG CYS A 9 -0.482 1.710 -0.773 1.00 0.00 S ATOM 0 H CYS A 9 -1.951 -1.994 -2.083 1.00 0.00 H new ATOM 0 HA CYS A 9 0.371 -0.499 -2.569 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.954 0.347 -2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.862 -0.243 -0.465 1.00 0.00 H new ATOM 123 N ARG A 10 0.309 -1.549 0.545 1.00 0.00 N ATOM 124 CA ARG A 10 1.200 -1.803 1.709 1.00 0.00 C ATOM 125 C ARG A 10 2.278 -2.821 1.335 1.00 0.00 C ATOM 126 O ARG A 10 3.369 -2.810 1.868 1.00 0.00 O ATOM 127 CB ARG A 10 0.277 -2.386 2.773 1.00 0.00 C ATOM 128 CG ARG A 10 -0.483 -1.255 3.468 1.00 0.00 C ATOM 129 CD ARG A 10 -1.546 -1.847 4.397 1.00 0.00 C ATOM 130 NE ARG A 10 -2.743 -2.046 3.534 1.00 0.00 N ATOM 131 CZ ARG A 10 -3.828 -2.577 4.030 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.872 -2.927 5.287 1.00 0.00 N ATOM 133 NH2 ARG A 10 -4.873 -2.757 3.269 1.00 0.00 N ATOM 0 H ARG A 10 -0.673 -1.782 0.695 1.00 0.00 H new ATOM 0 HA ARG A 10 1.713 -0.902 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.426 -3.083 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.857 -2.950 3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.209 -0.635 4.038 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.953 -0.609 2.726 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.211 -2.789 4.831 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.765 -1.174 5.226 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.715 -1.767 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.057 -2.786 5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.721 -3.342 5.672 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.842 -2.483 2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.721 -3.172 3.656 1.00 0.00 H new ATOM 147 N ASP A 11 1.973 -3.710 0.430 1.00 0.00 N ATOM 148 CA ASP A 11 2.975 -4.736 0.035 1.00 0.00 C ATOM 149 C ASP A 11 3.665 -4.346 -1.277 1.00 0.00 C ATOM 150 O ASP A 11 4.501 -5.067 -1.783 1.00 0.00 O ATOM 151 CB ASP A 11 2.169 -6.023 -0.148 1.00 0.00 C ATOM 152 CG ASP A 11 2.022 -6.729 1.201 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.017 -6.848 1.897 1.00 0.00 O ATOM 154 OD2 ASP A 11 0.917 -7.141 1.514 1.00 0.00 O ATOM 0 H ASP A 11 1.076 -3.769 -0.051 1.00 0.00 H new ATOM 0 HA ASP A 11 3.763 -4.844 0.780 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.186 -5.794 -0.559 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.668 -6.679 -0.861 1.00 0.00 H new ATOM 159 N HIS A 12 3.323 -3.215 -1.835 1.00 0.00 N ATOM 160 CA HIS A 12 3.967 -2.800 -3.116 1.00 0.00 C ATOM 161 C HIS A 12 4.370 -1.323 -3.066 1.00 0.00 C ATOM 162 O HIS A 12 4.345 -0.632 -4.065 1.00 0.00 O ATOM 163 CB HIS A 12 2.902 -3.028 -4.189 1.00 0.00 C ATOM 164 CG HIS A 12 3.027 -4.425 -4.733 1.00 0.00 C ATOM 165 ND1 HIS A 12 3.781 -4.716 -5.859 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.502 -5.623 -4.314 1.00 0.00 C ATOM 167 CE1 HIS A 12 3.689 -6.040 -6.077 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.922 -6.641 -5.164 1.00 0.00 N ATOM 0 H HIS A 12 2.631 -2.565 -1.463 1.00 0.00 H new ATOM 0 HA HIS A 12 4.877 -3.365 -3.315 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.908 -2.878 -3.767 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.020 -2.302 -4.993 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.861 -5.755 -3.455 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.176 -6.555 -6.892 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.693 -7.633 -5.103 1.00 0.00 H new ATOM 176 N SER A 13 4.746 -0.834 -1.916 1.00 0.00 N ATOM 177 CA SER A 13 5.154 0.598 -1.818 1.00 0.00 C ATOM 178 C SER A 13 5.864 0.861 -0.491 1.00 0.00 C ATOM 179 O SER A 13 6.100 -0.036 0.292 1.00 0.00 O ATOM 180 CB SER A 13 3.856 1.399 -1.880 1.00 0.00 C ATOM 181 OG SER A 13 3.136 1.218 -0.667 1.00 0.00 O ATOM 0 H SER A 13 4.789 -1.360 -1.043 1.00 0.00 H new ATOM 0 HA SER A 13 5.844 0.873 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.074 2.456 -2.033 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.253 1.072 -2.727 1.00 0.00 H new ATOM 0 HG SER A 13 2.324 0.699 -0.843 1.00 0.00 H new ATOM 187 N ARG A 14 6.194 2.094 -0.235 1.00 0.00 N ATOM 188 CA ARG A 14 6.875 2.443 1.040 1.00 0.00 C ATOM 189 C ARG A 14 6.136 3.598 1.715 1.00 0.00 C ATOM 190 O ARG A 14 6.574 4.131 2.715 1.00 0.00 O ATOM 191 CB ARG A 14 8.284 2.873 0.631 1.00 0.00 C ATOM 192 CG ARG A 14 8.200 4.120 -0.252 1.00 0.00 C ATOM 193 CD ARG A 14 8.356 3.715 -1.719 1.00 0.00 C ATOM 194 NE ARG A 14 9.753 3.212 -1.827 1.00 0.00 N ATOM 195 CZ ARG A 14 10.754 4.051 -1.812 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.533 5.333 -1.703 1.00 0.00 N ATOM 197 NH2 ARG A 14 11.976 3.605 -1.904 1.00 0.00 N ATOM 0 H ARG A 14 6.020 2.881 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 14 6.896 1.613 1.747 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.884 3.081 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.780 2.066 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.244 4.622 -0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.980 4.829 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.636 2.945 -1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.188 4.562 -2.384 1.00 0.00 H new ATOM 0 HE ARG A 14 9.929 2.211 -1.913 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.577 5.681 -1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.316 5.986 -1.691 1.00 0.00 H new ATOM 0 HH21 ARG A 14 12.148 2.603 -1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.759 4.258 -1.893 1.00 0.00 H new ATOM 211 N CYS A 15 5.015 3.994 1.170 1.00 0.00 N ATOM 212 CA CYS A 15 4.249 5.121 1.776 1.00 0.00 C ATOM 213 C CYS A 15 3.671 4.707 3.134 1.00 0.00 C ATOM 214 O CYS A 15 3.625 5.490 4.063 1.00 0.00 O ATOM 215 CB CYS A 15 3.125 5.415 0.783 1.00 0.00 C ATOM 216 SG CYS A 15 2.839 7.201 0.707 1.00 0.00 S ATOM 0 H CYS A 15 4.598 3.586 0.333 1.00 0.00 H new ATOM 0 HA CYS A 15 4.877 5.994 1.954 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.389 5.036 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.213 4.902 1.088 1.00 0.00 H new ATOM 221 N CYS A 16 3.230 3.485 3.257 1.00 0.00 N ATOM 222 CA CYS A 16 2.655 3.030 4.555 1.00 0.00 C ATOM 223 C CYS A 16 3.775 2.733 5.556 1.00 0.00 C ATOM 224 O CYS A 16 4.421 1.705 5.483 1.00 0.00 O ATOM 225 CB CYS A 16 1.878 1.755 4.220 1.00 0.00 C ATOM 226 SG CYS A 16 0.217 1.862 4.929 1.00 0.00 S ATOM 0 H CYS A 16 3.243 2.783 2.517 1.00 0.00 H new ATOM 0 HA CYS A 16 2.017 3.786 5.012 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.817 1.626 3.139 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.399 0.883 4.616 1.00 0.00 H new HETATM 231 N NH2 A 17 4.036 3.598 6.497 1.00 0.00 N TER 234 NH2 A 17