USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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+ -172:sc= 1.19 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.78 USER MOD Set 1.3: A 5 ASN : amide:sc= 0.28 K(o=2.3,f=-1.2) USER MOD Single : A 9 HIS : no HE2:sc= -0.0324 K(o=-0.032,f=-0.54) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.082 13.884 -12.916 1.00 0.00 N ATOM 2 CA GLY A 1 16.136 14.869 -12.526 1.00 0.00 C ATOM 3 C GLY A 1 16.474 16.001 -13.521 1.00 0.00 C ATOM 4 O GLY A 1 16.209 15.876 -14.710 1.00 0.00 O ATOM 0 H1 GLY A 1 14.865 13.269 -12.106 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.222 14.392 -13.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.425 13.305 -13.709 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.831 15.330 -11.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.053 14.315 -12.326 1.00 0.00 H new ATOM 10 N CYS A 2 17.112 17.122 -13.166 1.00 0.00 N ATOM 11 CA CYS A 2 17.567 17.453 -11.785 1.00 0.00 C ATOM 12 C CYS A 2 16.449 18.211 -10.967 1.00 0.00 C ATOM 13 O CYS A 2 16.043 17.702 -9.923 1.00 0.00 O ATOM 14 CB CYS A 2 18.896 18.213 -11.980 1.00 0.00 C ATOM 15 SG CYS A 2 19.281 19.275 -10.573 1.00 0.00 S ATOM 0 H CYS A 2 17.339 17.853 -13.840 1.00 0.00 H new ATOM 0 HA CYS A 2 17.744 16.577 -11.161 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.705 17.497 -12.126 1.00 0.00 H new ATOM 0 HB3 CYS A 2 18.838 18.817 -12.885 1.00 0.00 H new ATOM 20 N CYS A 3 15.885 19.332 -11.469 1.00 0.00 N ATOM 21 CA CYS A 3 14.546 19.879 -11.054 1.00 0.00 C ATOM 22 C CYS A 3 13.364 18.871 -10.769 1.00 0.00 C ATOM 23 O CYS A 3 12.642 19.013 -9.780 1.00 0.00 O ATOM 24 CB CYS A 3 14.152 20.800 -12.237 1.00 0.00 C ATOM 25 SG CYS A 3 15.130 22.318 -12.370 1.00 0.00 S ATOM 0 H CYS A 3 16.341 19.899 -12.183 1.00 0.00 H new ATOM 0 HA CYS A 3 14.674 20.343 -10.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.250 20.238 -13.166 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.100 21.069 -12.136 1.00 0.00 H new ATOM 30 N SER A 4 13.180 17.871 -11.643 1.00 0.00 N ATOM 31 CA SER A 4 12.209 16.760 -11.468 1.00 0.00 C ATOM 32 C SER A 4 12.602 15.587 -10.501 1.00 0.00 C ATOM 33 O SER A 4 11.791 14.692 -10.261 1.00 0.00 O ATOM 34 CB SER A 4 11.886 16.286 -12.906 1.00 0.00 C ATOM 35 OG SER A 4 13.012 15.768 -13.627 1.00 0.00 O ATOM 0 H SER A 4 13.709 17.803 -12.512 1.00 0.00 H new ATOM 0 HA SER A 4 11.341 17.141 -10.930 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.116 15.516 -12.857 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.466 17.122 -13.465 1.00 0.00 H new ATOM 0 HG SER A 4 12.727 15.489 -14.522 1.00 0.00 H new ATOM 41 N ASN A 5 13.792 15.610 -9.877 1.00 0.00 N ATOM 42 CA ASN A 5 13.986 15.032 -8.530 1.00 0.00 C ATOM 43 C ASN A 5 13.677 16.139 -7.456 1.00 0.00 C ATOM 44 O ASN A 5 14.216 17.242 -7.607 1.00 0.00 O ATOM 45 CB ASN A 5 15.486 14.688 -8.382 1.00 0.00 C ATOM 46 CG ASN A 5 16.072 13.527 -9.162 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.560 13.003 -10.144 1.00 0.00 O ATOM 48 ND2 ASN A 5 17.223 13.130 -8.710 1.00 0.00 N ATOM 0 H ASN A 5 14.634 16.021 -10.280 1.00 0.00 H new ATOM 0 HA ASN A 5 13.344 14.161 -8.398 1.00 0.00 H new ATOM 0 HB2 ASN A 5 16.052 15.580 -8.651 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.674 14.498 -7.325 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.718 12.368 -9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.632 13.580 -7.891 1.00 0.00 H new ATOM 55 N PRO A 6 12.941 15.919 -6.333 1.00 0.00 N ATOM 56 CA PRO A 6 12.804 16.952 -5.258 1.00 0.00 C ATOM 57 C PRO A 6 14.084 17.597 -4.627 1.00 0.00 C ATOM 58 O PRO A 6 14.104 18.780 -4.289 1.00 0.00 O ATOM 59 CB PRO A 6 11.845 16.282 -4.265 1.00 0.00 C ATOM 60 CG PRO A 6 11.813 14.800 -4.593 1.00 0.00 C ATOM 61 CD PRO A 6 12.291 14.635 -6.013 1.00 0.00 C ATOM 0 HA PRO A 6 12.435 17.882 -5.690 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.181 16.441 -3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.847 16.714 -4.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.451 14.243 -3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.803 14.405 -4.481 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.989 13.803 -6.103 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.462 14.430 -6.690 1.00 0.00 H new ATOM 69 N VAL A 7 15.163 16.828 -4.561 1.00 0.00 N ATOM 70 CA VAL A 7 16.453 17.200 -3.940 1.00 0.00 C ATOM 71 C VAL A 7 17.330 18.055 -4.875 1.00 0.00 C ATOM 72 O VAL A 7 17.677 19.181 -4.527 1.00 0.00 O ATOM 73 CB VAL A 7 17.105 15.830 -3.529 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.549 15.947 -3.014 1.00 0.00 C ATOM 75 CG2 VAL A 7 16.328 15.047 -2.452 1.00 0.00 C ATOM 0 H VAL A 7 15.176 15.886 -4.952 1.00 0.00 H new ATOM 0 HA VAL A 7 16.326 17.845 -3.071 1.00 0.00 H new ATOM 0 HB VAL A 7 17.080 15.291 -4.476 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.923 14.957 -2.753 1.00 0.00 H new ATOM 0 HG12 VAL A 7 19.179 16.379 -3.792 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.570 16.587 -2.132 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.850 14.116 -2.231 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.258 15.648 -1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.326 14.823 -2.817 1.00 0.00 H new ATOM 85 N CYS A 8 17.692 17.538 -6.058 1.00 0.00 N ATOM 86 CA CYS A 8 18.505 18.311 -7.037 1.00 0.00 C ATOM 87 C CYS A 8 17.930 19.620 -7.651 1.00 0.00 C ATOM 88 O CYS A 8 18.644 20.560 -8.009 1.00 0.00 O ATOM 89 CB CYS A 8 19.132 17.343 -8.059 1.00 0.00 C ATOM 90 SG CYS A 8 20.270 18.203 -9.180 1.00 0.00 S ATOM 0 H CYS A 8 17.443 16.599 -6.368 1.00 0.00 H new ATOM 0 HA CYS A 8 19.279 18.777 -6.428 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.667 16.553 -7.532 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.343 16.863 -8.638 1.00 0.00 H new ATOM 95 N HIS A 9 16.613 19.709 -7.594 1.00 0.00 N ATOM 96 CA HIS A 9 15.829 20.966 -7.622 1.00 0.00 C ATOM 97 C HIS A 9 16.313 22.029 -6.596 1.00 0.00 C ATOM 98 O HIS A 9 16.459 23.204 -6.893 1.00 0.00 O ATOM 99 CB HIS A 9 14.357 20.533 -7.434 1.00 0.00 C ATOM 100 CG HIS A 9 13.062 21.206 -7.022 1.00 0.00 C ATOM 101 ND1 HIS A 9 11.875 20.890 -7.656 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.008 22.497 -6.579 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.207 22.088 -7.580 1.00 0.00 C ATOM 104 NE2 HIS A 9 11.803 23.110 -6.894 1.00 0.00 N ATOM 0 H HIS A 9 16.020 18.882 -7.524 1.00 0.00 H new ATOM 0 HA HIS A 9 15.961 21.491 -8.568 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.107 20.100 -8.402 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.436 19.708 -6.726 1.00 0.00 H new ATOM 0 HD1 HIS A 9 11.576 20.006 -8.069 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.810 22.985 -6.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.242 22.219 -8.047 1.00 0.00 H new ATOM 113 N LEU A 10 16.420 21.548 -5.369 1.00 0.00 N ATOM 114 CA LEU A 10 16.582 22.410 -4.148 1.00 0.00 C ATOM 115 C LEU A 10 18.038 22.815 -3.751 1.00 0.00 C ATOM 116 O LEU A 10 18.301 23.969 -3.412 1.00 0.00 O ATOM 117 CB LEU A 10 15.718 21.858 -2.983 1.00 0.00 C ATOM 118 CG LEU A 10 14.178 21.911 -3.196 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.455 21.184 -2.059 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.623 23.345 -3.307 1.00 0.00 C ATOM 0 H LEU A 10 16.400 20.550 -5.161 1.00 0.00 H new ATOM 0 HA LEU A 10 16.192 23.388 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.005 20.822 -2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.960 22.418 -2.080 1.00 0.00 H new ATOM 0 HG LEU A 10 13.992 21.414 -4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.379 21.231 -2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.773 20.142 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.698 21.661 -1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.544 23.307 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.845 23.893 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.087 23.850 -4.154 1.00 0.00 H new ATOM 132 N GLU A 11 19.012 21.934 -3.962 1.00 0.00 N ATOM 133 CA GLU A 11 20.391 22.280 -4.358 1.00 0.00 C ATOM 134 C GLU A 11 20.649 23.471 -5.340 1.00 0.00 C ATOM 135 O GLU A 11 21.649 24.182 -5.234 1.00 0.00 O ATOM 136 CB GLU A 11 20.836 20.951 -5.020 1.00 0.00 C ATOM 137 CG GLU A 11 21.004 19.711 -4.119 1.00 0.00 C ATOM 138 CD GLU A 11 21.969 18.646 -4.628 1.00 0.00 C ATOM 139 OE1 GLU A 11 21.794 18.014 -5.665 1.00 0.00 O ATOM 140 OE2 GLU A 11 23.035 18.477 -3.804 1.00 0.00 O ATOM 0 H GLU A 11 18.869 20.929 -3.862 1.00 0.00 H new ATOM 0 HA GLU A 11 20.928 22.648 -3.483 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.109 20.705 -5.794 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.787 21.130 -5.521 1.00 0.00 H new ATOM 0 HG2 GLU A 11 21.343 20.042 -3.137 1.00 0.00 H new ATOM 0 HG3 GLU A 11 20.026 19.251 -3.980 1.00 0.00 H new ATOM 148 N HIS A 12 19.767 23.635 -6.331 1.00 0.00 N ATOM 149 CA HIS A 12 19.742 24.844 -7.192 1.00 0.00 C ATOM 150 C HIS A 12 18.316 25.480 -7.231 1.00 0.00 C ATOM 151 O HIS A 12 17.642 25.479 -8.261 1.00 0.00 O ATOM 152 CB HIS A 12 20.337 24.461 -8.565 1.00 0.00 C ATOM 153 CG HIS A 12 21.854 24.244 -8.603 1.00 0.00 C ATOM 154 ND1 HIS A 12 22.445 23.004 -8.427 1.00 0.00 N ATOM 155 CD2 HIS A 12 22.845 25.248 -8.632 1.00 0.00 C ATOM 156 CE1 HIS A 12 23.767 23.359 -8.306 1.00 0.00 C ATOM 157 NE2 HIS A 12 24.104 24.680 -8.455 1.00 0.00 N ATOM 0 H HIS A 12 19.052 22.946 -6.566 1.00 0.00 H new ATOM 0 HA HIS A 12 20.364 25.642 -6.786 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.851 23.548 -8.907 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.084 25.244 -9.280 1.00 0.00 H new ATOM 0 HD2 HIS A 12 22.655 26.302 -8.771 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.522 22.616 -8.099 1.00 0.00 H new ATOM 0 HE2 HIS A 12 25.022 25.124 -8.440 1.00 0.00 H new ATOM 166 N SER A 13 17.856 25.996 -6.080 1.00 0.00 N ATOM 167 CA SER A 13 16.426 26.340 -5.842 1.00 0.00 C ATOM 168 C SER A 13 15.797 27.491 -6.673 1.00 0.00 C ATOM 169 O SER A 13 14.748 27.348 -7.299 1.00 0.00 O ATOM 170 CB SER A 13 16.170 26.508 -4.325 1.00 0.00 C ATOM 171 OG SER A 13 14.769 26.465 -4.051 1.00 0.00 O ATOM 0 H SER A 13 18.459 26.191 -5.280 1.00 0.00 H new ATOM 0 HA SER A 13 15.885 25.480 -6.238 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.680 25.718 -3.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.586 27.455 -3.982 1.00 0.00 H new ATOM 0 HG SER A 13 14.621 26.571 -3.088 1.00 0.00 H new ATOM 177 N ASN A 14 16.571 28.563 -6.751 1.00 0.00 N ATOM 178 CA ASN A 14 16.469 29.589 -7.836 1.00 0.00 C ATOM 179 C ASN A 14 16.367 29.063 -9.312 1.00 0.00 C ATOM 180 O ASN A 14 15.690 29.684 -10.132 1.00 0.00 O ATOM 181 CB ASN A 14 17.670 30.553 -7.611 1.00 0.00 C ATOM 182 CG ASN A 14 17.676 31.827 -8.458 1.00 0.00 C ATOM 183 OD1 ASN A 14 17.103 32.843 -8.095 1.00 0.00 O ATOM 184 ND2 ASN A 14 18.319 31.822 -9.599 1.00 0.00 N ATOM 0 H ASN A 14 17.301 28.768 -6.069 1.00 0.00 H new ATOM 0 HA ASN A 14 15.504 30.088 -7.748 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.688 30.840 -6.560 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.592 30.005 -7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.339 32.662 -10.177 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.800 30.978 -9.910 1.00 0.00 H new ATOM 191 N LEU A 15 17.027 27.943 -9.649 1.00 0.00 N ATOM 192 CA LEU A 15 16.908 27.324 -11.003 1.00 0.00 C ATOM 193 C LEU A 15 15.749 26.276 -11.218 1.00 0.00 C ATOM 194 O LEU A 15 15.544 25.822 -12.347 1.00 0.00 O ATOM 195 CB LEU A 15 18.298 26.763 -11.422 1.00 0.00 C ATOM 196 CG LEU A 15 19.535 27.704 -11.332 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.795 26.962 -11.794 1.00 0.00 C ATOM 198 CD2 LEU A 15 19.379 28.993 -12.158 1.00 0.00 C ATOM 0 H LEU A 15 17.648 27.441 -9.015 1.00 0.00 H new ATOM 0 HA LEU A 15 16.594 28.131 -11.665 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.502 25.887 -10.806 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.219 26.416 -12.452 1.00 0.00 H new ATOM 0 HG LEU A 15 19.622 27.997 -10.286 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.655 27.629 -11.727 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.959 26.093 -11.157 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.668 26.636 -12.826 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.275 29.604 -12.052 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.237 28.737 -13.208 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.514 29.552 -11.800 1.00 0.00 H new ATOM 210 N CYS A 16 15.005 25.869 -10.171 1.00 0.00 N ATOM 211 CA CYS A 16 13.876 24.908 -10.270 1.00 0.00 C ATOM 212 C CYS A 16 12.524 25.301 -9.571 1.00 0.00 C ATOM 213 O CYS A 16 11.492 24.684 -9.821 1.00 0.00 O ATOM 214 CB CYS A 16 14.421 23.618 -9.640 1.00 0.00 C ATOM 215 SG CYS A 16 15.790 22.911 -10.579 1.00 0.00 S ATOM 0 H CYS A 16 15.169 26.199 -9.220 1.00 0.00 H new ATOM 0 HA CYS A 16 13.586 24.843 -11.319 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.753 23.827 -8.623 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.617 22.885 -9.569 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.434 26.204 -8.613 1.00 0.00 N TER 223 NH2 A 17H