USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 106 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 1 GLY N :NH3+ 154:sc= 0.807 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -34:sc= 1.92 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 9 HIS : no HE2:sc= -0.538 X(o=-0.54,f=-0.73) USER MOD Single : A 12 HIS : no HE2:sc= 0.186 K(o=0.19,f=-0.68) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0753 X(o=-0.075,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.339 14.763 -15.648 1.00 0.00 N ATOM 2 CA GLY A 1 15.501 15.674 -15.380 1.00 0.00 C ATOM 3 C GLY A 1 15.797 15.944 -13.877 1.00 0.00 C ATOM 4 O GLY A 1 15.122 15.395 -13.008 1.00 0.00 O ATOM 0 H1 GLY A 1 13.942 14.974 -16.586 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.660 13.774 -15.622 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.609 14.909 -14.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.392 15.245 -15.838 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.316 16.628 -15.875 1.00 0.00 H new ATOM 10 N CYS A 2 16.776 16.803 -13.541 1.00 0.00 N ATOM 11 CA CYS A 2 17.170 17.004 -12.112 1.00 0.00 C ATOM 12 C CYS A 2 16.202 17.965 -11.305 1.00 0.00 C ATOM 13 O CYS A 2 15.843 17.666 -10.165 1.00 0.00 O ATOM 14 CB CYS A 2 18.629 17.503 -12.156 1.00 0.00 C ATOM 15 SG CYS A 2 19.008 18.386 -10.634 1.00 0.00 S ATOM 0 H CYS A 2 17.304 17.362 -14.211 1.00 0.00 H new ATOM 0 HA CYS A 2 17.086 16.071 -11.555 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.309 16.660 -12.279 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.775 18.158 -13.015 1.00 0.00 H new ATOM 20 N CYS A 3 15.761 19.098 -11.885 1.00 0.00 N ATOM 21 CA CYS A 3 14.518 19.828 -11.470 1.00 0.00 C ATOM 22 C CYS A 3 13.220 18.988 -11.158 1.00 0.00 C ATOM 23 O CYS A 3 12.535 19.264 -10.171 1.00 0.00 O ATOM 24 CB CYS A 3 14.242 20.788 -12.652 1.00 0.00 C ATOM 25 SG CYS A 3 15.309 22.251 -12.667 1.00 0.00 S ATOM 0 H CYS A 3 16.250 19.546 -12.660 1.00 0.00 H new ATOM 0 HA CYS A 3 14.716 20.287 -10.501 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.373 20.245 -13.588 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.201 21.109 -12.612 1.00 0.00 H new ATOM 30 N SER A 4 12.896 17.981 -11.985 1.00 0.00 N ATOM 31 CA SER A 4 11.833 16.981 -11.696 1.00 0.00 C ATOM 32 C SER A 4 12.098 15.927 -10.557 1.00 0.00 C ATOM 33 O SER A 4 11.175 15.210 -10.172 1.00 0.00 O ATOM 34 CB SER A 4 11.493 16.321 -13.054 1.00 0.00 C ATOM 35 OG SER A 4 12.458 15.352 -13.475 1.00 0.00 O ATOM 0 H SER A 4 13.361 17.829 -12.880 1.00 0.00 H new ATOM 0 HA SER A 4 10.993 17.518 -11.255 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.517 15.842 -12.982 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.412 17.096 -13.816 1.00 0.00 H new ATOM 0 HG SER A 4 13.351 15.630 -13.181 1.00 0.00 H new ATOM 41 N ASN A 5 13.298 15.890 -9.954 1.00 0.00 N ATOM 42 CA ASN A 5 13.520 15.271 -8.631 1.00 0.00 C ATOM 43 C ASN A 5 13.249 16.320 -7.492 1.00 0.00 C ATOM 44 O ASN A 5 13.496 17.514 -7.700 1.00 0.00 O ATOM 45 CB ASN A 5 15.027 14.909 -8.516 1.00 0.00 C ATOM 46 CG ASN A 5 15.650 13.872 -9.436 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.196 13.528 -10.518 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.748 13.339 -8.977 1.00 0.00 N ATOM 0 H ASN A 5 14.142 16.287 -10.367 1.00 0.00 H new ATOM 0 HA ASN A 5 12.864 14.406 -8.533 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.589 15.833 -8.648 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.199 14.574 -7.493 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.236 12.628 -9.522 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.119 13.633 -8.073 1.00 0.00 H new ATOM 55 N PRO A 6 12.853 15.946 -6.246 1.00 0.00 N ATOM 56 CA PRO A 6 12.790 16.921 -5.117 1.00 0.00 C ATOM 57 C PRO A 6 14.122 17.558 -4.592 1.00 0.00 C ATOM 58 O PRO A 6 14.104 18.620 -3.975 1.00 0.00 O ATOM 59 CB PRO A 6 11.974 16.138 -4.077 1.00 0.00 C ATOM 60 CG PRO A 6 12.134 14.661 -4.400 1.00 0.00 C ATOM 61 CD PRO A 6 12.460 14.569 -5.892 1.00 0.00 C ATOM 0 HA PRO A 6 12.341 17.862 -5.435 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.329 16.352 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.924 16.428 -4.114 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.931 14.218 -3.802 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.220 14.113 -4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.266 13.860 -6.084 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.598 14.236 -6.471 1.00 0.00 H new ATOM 69 N VAL A 7 15.274 16.948 -4.875 1.00 0.00 N ATOM 70 CA VAL A 7 16.521 17.139 -4.081 1.00 0.00 C ATOM 71 C VAL A 7 17.575 17.995 -4.822 1.00 0.00 C ATOM 72 O VAL A 7 17.963 19.052 -4.324 1.00 0.00 O ATOM 73 CB VAL A 7 16.989 15.709 -3.620 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.420 15.642 -3.030 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.065 15.088 -2.543 1.00 0.00 C ATOM 0 H VAL A 7 15.384 16.304 -5.659 1.00 0.00 H new ATOM 0 HA VAL A 7 16.344 17.739 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 7 16.953 15.153 -4.557 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.647 14.615 -2.743 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.138 15.977 -3.778 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.483 16.286 -2.153 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.440 14.103 -2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.049 15.731 -1.663 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.055 14.993 -2.941 1.00 0.00 H new ATOM 85 N CYS A 8 18.035 17.582 -6.014 1.00 0.00 N ATOM 86 CA CYS A 8 18.938 18.422 -6.846 1.00 0.00 C ATOM 87 C CYS A 8 18.366 19.678 -7.571 1.00 0.00 C ATOM 88 O CYS A 8 19.057 20.660 -7.856 1.00 0.00 O ATOM 89 CB CYS A 8 19.809 17.525 -7.738 1.00 0.00 C ATOM 90 SG CYS A 8 18.825 17.034 -9.159 1.00 0.00 S ATOM 0 H CYS A 8 17.804 16.679 -6.429 1.00 0.00 H new ATOM 0 HA CYS A 8 19.553 18.941 -6.110 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.703 18.060 -8.060 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.144 16.648 -7.185 1.00 0.00 H new ATOM 95 N HIS A 9 17.051 19.656 -7.725 1.00 0.00 N ATOM 96 CA HIS A 9 16.148 20.838 -7.697 1.00 0.00 C ATOM 97 C HIS A 9 16.469 21.904 -6.631 1.00 0.00 C ATOM 98 O HIS A 9 16.546 23.092 -6.899 1.00 0.00 O ATOM 99 CB HIS A 9 14.734 20.263 -7.519 1.00 0.00 C ATOM 100 CG HIS A 9 13.407 20.846 -7.036 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.224 20.266 -7.455 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.209 22.204 -6.911 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.446 21.377 -7.666 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.929 22.588 -7.275 1.00 0.00 N ATOM 0 H HIS A 9 16.544 18.785 -7.881 1.00 0.00 H new ATOM 0 HA HIS A 9 16.271 21.399 -8.624 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.494 19.869 -8.507 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.889 19.406 -6.863 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.992 19.280 -7.575 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.967 22.892 -6.568 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.475 21.292 -8.131 1.00 0.00 H new ATOM 113 N LEU A 10 16.510 21.400 -5.416 1.00 0.00 N ATOM 114 CA LEU A 10 16.570 22.253 -4.174 1.00 0.00 C ATOM 115 C LEU A 10 17.979 22.645 -3.618 1.00 0.00 C ATOM 116 O LEU A 10 18.136 23.712 -3.025 1.00 0.00 O ATOM 117 CB LEU A 10 15.554 21.758 -3.114 1.00 0.00 C ATOM 118 CG LEU A 10 14.053 21.915 -3.487 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.157 21.366 -2.376 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.618 23.365 -3.798 1.00 0.00 C ATOM 0 H LEU A 10 16.504 20.398 -5.226 1.00 0.00 H new ATOM 0 HA LEU A 10 16.251 23.240 -4.510 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.751 20.705 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.736 22.298 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 10 13.935 21.341 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.111 21.487 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.372 20.308 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.348 21.911 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.557 23.381 -4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.795 23.993 -2.925 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.195 23.745 -4.641 1.00 0.00 H new ATOM 132 N GLU A 11 19.031 21.902 -3.966 1.00 0.00 N ATOM 133 CA GLU A 11 20.375 22.455 -4.234 1.00 0.00 C ATOM 134 C GLU A 11 20.491 23.666 -5.226 1.00 0.00 C ATOM 135 O GLU A 11 21.376 24.511 -5.104 1.00 0.00 O ATOM 136 CB GLU A 11 21.076 21.236 -4.876 1.00 0.00 C ATOM 137 CG GLU A 11 21.574 20.070 -3.990 1.00 0.00 C ATOM 138 CD GLU A 11 22.277 18.962 -4.782 1.00 0.00 C ATOM 139 OE1 GLU A 11 22.450 18.994 -6.002 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.675 17.938 -3.979 1.00 0.00 O ATOM 0 H GLU A 11 18.981 20.889 -4.073 1.00 0.00 H new ATOM 0 HA GLU A 11 20.782 22.871 -3.312 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.386 20.815 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.937 21.612 -5.429 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.260 20.461 -3.239 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.726 19.642 -3.455 1.00 0.00 H new ATOM 148 N HIS A 12 19.661 23.658 -6.276 1.00 0.00 N ATOM 149 CA HIS A 12 19.662 24.699 -7.333 1.00 0.00 C ATOM 150 C HIS A 12 18.259 25.379 -7.429 1.00 0.00 C ATOM 151 O HIS A 12 17.553 25.276 -8.431 1.00 0.00 O ATOM 152 CB HIS A 12 20.149 24.048 -8.654 1.00 0.00 C ATOM 153 CG HIS A 12 21.537 23.388 -8.644 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.694 22.016 -8.527 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.786 24.026 -8.503 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.042 21.920 -8.284 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.784 23.076 -8.286 1.00 0.00 N ATOM 0 H HIS A 12 18.963 22.929 -6.425 1.00 0.00 H new ATOM 0 HA HIS A 12 20.352 25.509 -7.096 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.419 23.294 -8.948 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.145 24.814 -9.429 1.00 0.00 H new ATOM 0 HD1 HIS A 12 20.996 21.276 -8.601 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.947 25.093 -8.555 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.506 20.963 -8.097 1.00 0.00 H new ATOM 166 N SER A 13 17.833 26.009 -6.331 1.00 0.00 N ATOM 167 CA SER A 13 16.403 26.311 -6.059 1.00 0.00 C ATOM 168 C SER A 13 15.718 27.474 -6.816 1.00 0.00 C ATOM 169 O SER A 13 14.613 27.336 -7.338 1.00 0.00 O ATOM 170 CB SER A 13 16.189 26.389 -4.527 1.00 0.00 C ATOM 171 OG SER A 13 16.891 27.498 -3.959 1.00 0.00 O ATOM 0 H SER A 13 18.463 26.330 -5.596 1.00 0.00 H new ATOM 0 HA SER A 13 15.869 25.471 -6.504 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.125 26.481 -4.311 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.530 25.464 -4.063 1.00 0.00 H new ATOM 0 HG SER A 13 16.736 27.523 -2.992 1.00 0.00 H new ATOM 177 N ASN A 14 16.478 28.547 -6.968 1.00 0.00 N ATOM 178 CA ASN A 14 16.319 29.509 -8.097 1.00 0.00 C ATOM 179 C ASN A 14 16.196 28.900 -9.538 1.00 0.00 C ATOM 180 O ASN A 14 15.449 29.428 -10.362 1.00 0.00 O ATOM 181 CB ASN A 14 17.433 30.582 -7.913 1.00 0.00 C ATOM 182 CG ASN A 14 17.510 31.688 -8.972 1.00 0.00 C ATOM 183 OD1 ASN A 14 16.857 32.717 -8.883 1.00 0.00 O ATOM 184 ND2 ASN A 14 18.299 31.511 -10.004 1.00 0.00 N ATOM 0 H ASN A 14 17.229 28.794 -6.323 1.00 0.00 H new ATOM 0 HA ASN A 14 15.331 29.966 -8.039 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.294 31.053 -6.940 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.395 30.071 -7.885 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.364 32.229 -10.725 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.847 30.655 -10.086 1.00 0.00 H new ATOM 191 N LEU A 15 16.899 27.804 -9.844 1.00 0.00 N ATOM 192 CA LEU A 15 16.899 27.204 -11.194 1.00 0.00 C ATOM 193 C LEU A 15 15.745 26.168 -11.474 1.00 0.00 C ATOM 194 O LEU A 15 15.452 25.855 -12.628 1.00 0.00 O ATOM 195 CB LEU A 15 18.308 26.575 -11.310 1.00 0.00 C ATOM 196 CG LEU A 15 19.596 27.407 -11.027 1.00 0.00 C ATOM 197 CD1 LEU A 15 19.847 28.470 -12.110 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.880 28.024 -9.646 1.00 0.00 C ATOM 0 H LEU A 15 17.482 27.306 -9.171 1.00 0.00 H new ATOM 0 HA LEU A 15 16.694 27.959 -11.953 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.329 25.719 -10.636 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.399 26.185 -12.324 1.00 0.00 H new ATOM 0 HG LEU A 15 20.305 26.579 -11.044 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.754 29.025 -11.872 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.964 27.983 -13.078 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.001 29.157 -12.149 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.829 28.559 -9.675 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.080 28.717 -9.386 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.932 27.233 -8.898 1.00 0.00 H new ATOM 210 N CYS A 16 15.133 25.607 -10.417 1.00 0.00 N ATOM 211 CA CYS A 16 13.992 24.663 -10.501 1.00 0.00 C ATOM 212 C CYS A 16 12.652 25.054 -9.780 1.00 0.00 C ATOM 213 O CYS A 16 11.655 24.340 -9.888 1.00 0.00 O ATOM 214 CB CYS A 16 14.550 23.376 -9.879 1.00 0.00 C ATOM 215 SG CYS A 16 15.932 22.694 -10.819 1.00 0.00 S ATOM 0 H CYS A 16 15.420 25.798 -9.457 1.00 0.00 H new ATOM 0 HA CYS A 16 13.675 24.610 -11.543 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.875 23.581 -8.859 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.755 22.633 -9.817 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.537 26.071 -8.951 1.00 0.00 N TER 223 NH2 A 17H