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+ -141:sc= 0.797 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -30:sc= 2.02 USER MOD Single : A 5 ASN : amide:sc=-0.00964 X(o=-0.0096,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.478 X(o=-0.48,f=-0.46) USER MOD Single : A 12 HIS : no HE2:sc= 0.00757 X(o=0.0076,f=-0.084) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.413 X(o=-0.41,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.267 17.154 -16.168 1.00 0.00 N ATOM 2 CA GLY A 1 15.718 17.213 -15.794 1.00 0.00 C ATOM 3 C GLY A 1 15.977 17.230 -14.264 1.00 0.00 C ATOM 4 O GLY A 1 15.276 16.529 -13.537 1.00 0.00 O ATOM 0 H1 GLY A 1 14.145 16.528 -16.990 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.717 16.784 -15.367 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.931 18.109 -16.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.230 16.354 -16.229 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.160 18.105 -16.237 1.00 0.00 H new ATOM 10 N CYS A 2 16.947 17.998 -13.736 1.00 0.00 N ATOM 11 CA CYS A 2 17.280 17.912 -12.279 1.00 0.00 C ATOM 12 C CYS A 2 16.307 18.759 -11.354 1.00 0.00 C ATOM 13 O CYS A 2 15.915 18.300 -10.283 1.00 0.00 O ATOM 14 CB CYS A 2 18.750 18.346 -12.154 1.00 0.00 C ATOM 15 SG CYS A 2 19.069 18.878 -10.463 1.00 0.00 S ATOM 0 H CYS A 2 17.505 18.668 -14.265 1.00 0.00 H new ATOM 0 HA CYS A 2 17.139 16.893 -11.918 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.409 17.519 -12.418 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.962 19.158 -12.850 1.00 0.00 H new ATOM 20 N CYS A 3 15.877 19.965 -11.766 1.00 0.00 N ATOM 21 CA CYS A 3 14.608 20.610 -11.289 1.00 0.00 C ATOM 22 C CYS A 3 13.303 19.715 -11.225 1.00 0.00 C ATOM 23 O CYS A 3 12.479 19.936 -10.337 1.00 0.00 O ATOM 24 CB CYS A 3 14.460 21.831 -12.226 1.00 0.00 C ATOM 25 SG CYS A 3 12.912 22.710 -11.945 1.00 0.00 S ATOM 0 H CYS A 3 16.390 20.533 -12.440 1.00 0.00 H new ATOM 0 HA CYS A 3 14.697 20.856 -10.231 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.297 22.511 -12.071 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.506 21.500 -13.264 1.00 0.00 H new ATOM 30 N SER A 4 13.123 18.690 -12.085 1.00 0.00 N ATOM 31 CA SER A 4 12.080 17.647 -11.888 1.00 0.00 C ATOM 32 C SER A 4 12.391 16.468 -10.886 1.00 0.00 C ATOM 33 O SER A 4 11.554 15.583 -10.718 1.00 0.00 O ATOM 34 CB SER A 4 11.690 17.171 -13.307 1.00 0.00 C ATOM 35 OG SER A 4 12.630 16.273 -13.903 1.00 0.00 O ATOM 0 H SER A 4 13.685 18.558 -12.926 1.00 0.00 H new ATOM 0 HA SER A 4 11.247 18.103 -11.353 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.717 16.682 -13.259 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.577 18.042 -13.952 1.00 0.00 H new ATOM 0 HG SER A 4 13.528 16.466 -13.562 1.00 0.00 H new ATOM 41 N ASN A 5 13.518 16.484 -10.152 1.00 0.00 N ATOM 42 CA ASN A 5 13.727 15.715 -8.918 1.00 0.00 C ATOM 43 C ASN A 5 13.257 16.443 -7.608 1.00 0.00 C ATOM 44 O ASN A 5 13.005 17.652 -7.625 1.00 0.00 O ATOM 45 CB ASN A 5 15.248 15.453 -8.868 1.00 0.00 C ATOM 46 CG ASN A 5 15.815 14.162 -9.386 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.531 13.678 -10.472 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.768 13.664 -8.665 1.00 0.00 N ATOM 0 H ASN A 5 14.328 17.048 -10.410 1.00 0.00 H new ATOM 0 HA ASN A 5 13.124 14.808 -8.947 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.732 16.261 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.557 15.546 -7.827 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.293 12.857 -9.001 1.00 0.00 H new ATOM 0 HD22 ASN A 5 16.993 14.079 -7.761 1.00 0.00 H new ATOM 55 N PRO A 6 13.219 15.766 -6.432 1.00 0.00 N ATOM 56 CA PRO A 6 13.046 16.445 -5.115 1.00 0.00 C ATOM 57 C PRO A 6 14.257 17.306 -4.627 1.00 0.00 C ATOM 58 O PRO A 6 14.159 18.505 -4.368 1.00 0.00 O ATOM 59 CB PRO A 6 12.647 15.247 -4.238 1.00 0.00 C ATOM 60 CG PRO A 6 13.429 14.074 -4.834 1.00 0.00 C ATOM 61 CD PRO A 6 13.367 14.298 -6.333 1.00 0.00 C ATOM 0 HA PRO A 6 12.307 17.246 -5.115 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.910 15.412 -3.193 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.572 15.068 -4.272 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.459 14.061 -4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.984 13.118 -4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 14.269 13.947 -6.833 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.526 13.774 -6.787 1.00 0.00 H new ATOM 69 N VAL A 7 15.412 16.657 -4.561 1.00 0.00 N ATOM 70 CA VAL A 7 16.610 17.124 -3.820 1.00 0.00 C ATOM 71 C VAL A 7 17.524 18.017 -4.681 1.00 0.00 C ATOM 72 O VAL A 7 17.855 19.138 -4.293 1.00 0.00 O ATOM 73 CB VAL A 7 17.305 15.801 -3.328 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.715 15.985 -2.741 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.502 15.043 -2.257 1.00 0.00 C ATOM 0 H VAL A 7 15.561 15.764 -5.030 1.00 0.00 H new ATOM 0 HA VAL A 7 16.354 17.772 -2.982 1.00 0.00 H new ATOM 0 HB VAL A 7 17.362 15.233 -4.257 1.00 0.00 H new ATOM 0 HG11 VAL A 7 19.109 15.017 -2.431 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.370 16.418 -3.497 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.666 16.650 -1.879 1.00 0.00 H new ATOM 0 HG21 VAL A 7 17.043 14.142 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.366 15.682 -1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.528 14.767 -2.660 1.00 0.00 H new ATOM 85 N CYS A 8 17.945 17.519 -5.852 1.00 0.00 N ATOM 86 CA CYS A 8 18.800 18.310 -6.774 1.00 0.00 C ATOM 87 C CYS A 8 18.200 19.595 -7.433 1.00 0.00 C ATOM 88 O CYS A 8 18.901 20.560 -7.755 1.00 0.00 O ATOM 89 CB CYS A 8 19.585 17.408 -7.744 1.00 0.00 C ATOM 90 SG CYS A 8 18.676 17.283 -9.293 1.00 0.00 S ATOM 0 H CYS A 8 17.715 16.584 -6.188 1.00 0.00 H new ATOM 0 HA CYS A 8 19.510 18.779 -6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.578 17.821 -7.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.725 16.419 -7.309 1.00 0.00 H new ATOM 95 N HIS A 9 16.872 19.603 -7.516 1.00 0.00 N ATOM 96 CA HIS A 9 16.022 20.810 -7.579 1.00 0.00 C ATOM 97 C HIS A 9 16.327 21.879 -6.487 1.00 0.00 C ATOM 98 O HIS A 9 16.337 23.069 -6.777 1.00 0.00 O ATOM 99 CB HIS A 9 14.563 20.257 -7.547 1.00 0.00 C ATOM 100 CG HIS A 9 13.278 20.974 -7.119 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.032 20.482 -7.452 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.125 22.225 -6.531 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.216 21.519 -7.082 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.787 22.598 -6.466 1.00 0.00 N ATOM 0 H HIS A 9 16.328 18.740 -7.543 1.00 0.00 H new ATOM 0 HA HIS A 9 16.216 21.385 -8.484 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.369 19.916 -8.564 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.613 19.369 -6.917 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.784 19.583 -7.865 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.943 22.831 -6.170 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.153 21.485 -7.271 1.00 0.00 H new ATOM 113 N LEU A 10 16.461 21.442 -5.238 1.00 0.00 N ATOM 114 CA LEU A 10 16.551 22.359 -4.048 1.00 0.00 C ATOM 115 C LEU A 10 17.980 22.858 -3.652 1.00 0.00 C ATOM 116 O LEU A 10 18.166 24.025 -3.307 1.00 0.00 O ATOM 117 CB LEU A 10 15.731 21.762 -2.874 1.00 0.00 C ATOM 118 CG LEU A 10 14.193 21.697 -3.089 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.532 20.881 -1.974 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.533 23.090 -3.152 1.00 0.00 C ATOM 0 H LEU A 10 16.512 20.452 -4.996 1.00 0.00 H new ATOM 0 HA LEU A 10 16.097 23.302 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.095 20.753 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.929 22.352 -1.980 1.00 0.00 H new ATOM 0 HG LEU A 10 14.041 21.215 -4.055 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.455 20.845 -2.139 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.934 19.868 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.736 21.349 -1.011 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.459 22.977 -3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.714 23.621 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.959 23.657 -3.980 1.00 0.00 H new ATOM 132 N GLU A 11 19.005 22.036 -3.865 1.00 0.00 N ATOM 133 CA GLU A 11 20.372 22.479 -4.230 1.00 0.00 C ATOM 134 C GLU A 11 20.553 23.589 -5.329 1.00 0.00 C ATOM 135 O GLU A 11 21.516 24.355 -5.322 1.00 0.00 O ATOM 136 CB GLU A 11 20.965 21.149 -4.750 1.00 0.00 C ATOM 137 CG GLU A 11 21.455 20.100 -3.724 1.00 0.00 C ATOM 138 CD GLU A 11 22.052 18.829 -4.335 1.00 0.00 C ATOM 139 OE1 GLU A 11 22.158 18.618 -5.542 1.00 0.00 O ATOM 140 OE2 GLU A 11 22.453 17.953 -3.377 1.00 0.00 O ATOM 0 H GLU A 11 18.920 21.022 -3.790 1.00 0.00 H new ATOM 0 HA GLU A 11 20.832 22.971 -3.373 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.209 20.672 -5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.806 21.394 -5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.204 20.564 -3.082 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.618 19.820 -3.085 1.00 0.00 H new ATOM 148 N HIS A 12 19.668 23.583 -6.329 1.00 0.00 N ATOM 149 CA HIS A 12 19.632 24.590 -7.415 1.00 0.00 C ATOM 150 C HIS A 12 18.228 25.279 -7.467 1.00 0.00 C ATOM 151 O HIS A 12 17.504 25.191 -8.458 1.00 0.00 O ATOM 152 CB HIS A 12 20.050 23.866 -8.721 1.00 0.00 C ATOM 153 CG HIS A 12 21.465 23.272 -8.765 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.705 21.925 -8.557 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.683 23.982 -8.781 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.072 21.918 -8.425 1.00 0.00 C ATOM 157 NE2 HIS A 12 23.746 23.104 -8.581 1.00 0.00 N ATOM 0 H HIS A 12 18.942 22.872 -6.416 1.00 0.00 H new ATOM 0 HA HIS A 12 20.332 25.409 -7.250 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.339 23.061 -8.905 1.00 0.00 H new ATOM 0 HB3 HIS A 12 19.953 24.572 -9.546 1.00 0.00 H new ATOM 0 HD1 HIS A 12 21.045 21.148 -8.514 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.778 25.048 -8.927 1.00 0.00 H new ATOM 0 HE1 HIS A 12 23.603 21.004 -8.204 1.00 0.00 H new ATOM 166 N SER A 13 17.836 25.928 -6.362 1.00 0.00 N ATOM 167 CA SER A 13 16.441 26.361 -6.091 1.00 0.00 C ATOM 168 C SER A 13 15.868 27.547 -6.898 1.00 0.00 C ATOM 169 O SER A 13 14.771 27.472 -7.441 1.00 0.00 O ATOM 170 CB SER A 13 16.240 26.544 -4.566 1.00 0.00 C ATOM 171 OG SER A 13 17.091 27.570 -4.045 1.00 0.00 O ATOM 0 H SER A 13 18.483 26.175 -5.613 1.00 0.00 H new ATOM 0 HA SER A 13 15.836 25.541 -6.477 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.199 26.795 -4.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.447 25.604 -4.055 1.00 0.00 H new ATOM 0 HG SER A 13 16.939 27.663 -3.081 1.00 0.00 H new ATOM 177 N ASN A 14 16.711 28.553 -7.058 1.00 0.00 N ATOM 178 CA ASN A 14 16.737 29.460 -8.249 1.00 0.00 C ATOM 179 C ASN A 14 16.410 28.835 -9.656 1.00 0.00 C ATOM 180 O ASN A 14 15.664 29.413 -10.445 1.00 0.00 O ATOM 181 CB ASN A 14 18.130 30.154 -8.143 1.00 0.00 C ATOM 182 CG ASN A 14 18.511 31.133 -9.251 1.00 0.00 C ATOM 183 OD1 ASN A 14 18.145 32.298 -9.248 1.00 0.00 O ATOM 184 ND2 ASN A 14 19.273 30.693 -10.222 1.00 0.00 N ATOM 0 H ASN A 14 17.420 28.787 -6.364 1.00 0.00 H new ATOM 0 HA ASN A 14 15.901 30.158 -8.211 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.170 30.687 -7.193 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.892 29.376 -8.104 1.00 0.00 H new ATOM 0 HD21 ASN A 14 19.558 31.323 -10.972 1.00 0.00 H new ATOM 0 HD22 ASN A 14 19.581 29.721 -10.228 1.00 0.00 H new ATOM 191 N LEU A 15 16.962 27.653 -9.949 1.00 0.00 N ATOM 192 CA LEU A 15 16.741 26.927 -11.229 1.00 0.00 C ATOM 193 C LEU A 15 15.509 25.946 -11.288 1.00 0.00 C ATOM 194 O LEU A 15 15.205 25.390 -12.345 1.00 0.00 O ATOM 195 CB LEU A 15 18.105 26.267 -11.585 1.00 0.00 C ATOM 196 CG LEU A 15 19.301 27.263 -11.704 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.233 27.331 -10.482 1.00 0.00 C ATOM 198 CD2 LEU A 15 20.137 26.987 -12.949 1.00 0.00 C ATOM 0 H LEU A 15 17.582 27.159 -9.307 1.00 0.00 H new ATOM 0 HA LEU A 15 16.430 27.643 -11.990 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.343 25.524 -10.824 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.999 25.733 -12.529 1.00 0.00 H new ATOM 0 HG LEU A 15 18.814 28.236 -11.772 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.028 28.052 -10.671 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.663 27.640 -9.606 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.669 26.349 -10.302 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.961 27.699 -12.999 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.536 25.974 -12.902 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.513 27.091 -13.837 1.00 0.00 H new ATOM 210 N CYS A 16 14.777 25.764 -10.178 1.00 0.00 N ATOM 211 CA CYS A 16 13.314 25.476 -10.211 1.00 0.00 C ATOM 212 C CYS A 16 12.402 26.741 -10.052 1.00 0.00 C ATOM 213 O CYS A 16 11.558 27.025 -10.893 1.00 0.00 O ATOM 214 CB CYS A 16 13.014 24.354 -9.201 1.00 0.00 C ATOM 215 SG CYS A 16 12.506 22.810 -9.987 1.00 0.00 S ATOM 0 H CYS A 16 15.167 25.809 -9.236 1.00 0.00 H new ATOM 0 HA CYS A 16 13.052 25.129 -11.210 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.902 24.171 -8.596 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.228 24.685 -8.522 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.467 27.507 -8.982 1.00 0.00 N TER 223 NH2 A 17H