USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 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 4 SER OG : rot 180:sc= 0.012 USER MOD Set 1.2: A 5 HIS : no HE2:sc= -1.3 K(o=-1.3,f=-3!) USER MOD Single : A 1 GLY N :NH3+ -123:sc= 0.0822 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0742 F(o=-2.8!,f=-0.074) USER MOD Single : A 11 ASN : amide:sc= 0.0561 X(o=0.056,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.0355 X(o=0.036,f=-0.17) USER MOD Single : A 14 HIS : no HD1:sc= 0.011 X(o=0.011,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.395 9.400 4.599 1.00 0.00 N ATOM 2 CA GLY A 1 4.199 8.529 4.728 1.00 0.00 C ATOM 3 C GLY A 1 4.571 7.096 5.049 1.00 0.00 C ATOM 4 O GLY A 1 5.731 6.797 5.337 1.00 0.00 O ATOM 0 H1 GLY A 1 5.322 10.192 5.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.251 8.848 4.808 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.451 9.771 3.629 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.550 8.919 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.629 8.556 3.799 1.00 0.00 H new ATOM 10 N CYS A 2 3.597 6.199 4.972 1.00 0.00 N ATOM 11 CA CYS A 2 3.840 4.786 5.228 1.00 0.00 C ATOM 12 C CYS A 2 3.410 3.950 4.027 1.00 0.00 C ATOM 13 O CYS A 2 3.848 2.813 3.860 1.00 0.00 O ATOM 14 CB CYS A 2 3.078 4.330 6.477 1.00 0.00 C ATOM 15 SG CYS A 2 3.533 2.663 7.071 1.00 0.00 S ATOM 0 H CYS A 2 2.631 6.425 4.734 1.00 0.00 H new ATOM 0 HA CYS A 2 4.908 4.645 5.395 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.254 5.048 7.278 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.009 4.347 6.262 1.00 0.00 H new ATOM 20 N CYS A 3 2.556 4.520 3.185 1.00 0.00 N ATOM 21 CA CYS A 3 2.027 3.807 2.021 1.00 0.00 C ATOM 22 C CYS A 3 3.071 3.621 0.921 1.00 0.00 C ATOM 23 O CYS A 3 2.779 3.049 -0.129 1.00 0.00 O ATOM 24 CB CYS A 3 0.806 4.536 1.467 1.00 0.00 C ATOM 25 SG CYS A 3 -0.609 4.554 2.612 1.00 0.00 S ATOM 0 H CYS A 3 2.213 5.475 3.284 1.00 0.00 H new ATOM 0 HA CYS A 3 1.738 2.812 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.083 5.563 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.502 4.062 0.534 1.00 0.00 H new ATOM 30 N SER A 4 4.307 4.002 1.207 1.00 0.00 N ATOM 31 CA SER A 4 5.410 3.786 0.285 1.00 0.00 C ATOM 32 C SER A 4 6.209 2.545 0.677 1.00 0.00 C ATOM 33 O SER A 4 7.371 2.400 0.298 1.00 0.00 O ATOM 34 CB SER A 4 6.309 5.020 0.253 1.00 0.00 C ATOM 35 OG SER A 4 6.445 5.584 1.548 1.00 0.00 O ATOM 0 H SER A 4 4.571 4.465 2.076 1.00 0.00 H new ATOM 0 HA SER A 4 5.005 3.621 -0.713 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.291 4.749 -0.134 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.891 5.761 -0.428 1.00 0.00 H new ATOM 0 HG SER A 4 7.026 6.372 1.502 1.00 0.00 H new ATOM 41 N HIS A 5 5.592 1.679 1.482 1.00 0.00 N ATOM 42 CA HIS A 5 6.262 0.483 1.981 1.00 0.00 C ATOM 43 C HIS A 5 5.391 -0.746 1.746 1.00 0.00 C ATOM 44 O HIS A 5 4.189 -0.715 2.016 1.00 0.00 O ATOM 45 CB HIS A 5 6.587 0.628 3.476 1.00 0.00 C ATOM 46 CG HIS A 5 7.409 1.840 3.760 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.940 3.106 3.524 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.702 1.980 4.131 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.901 3.974 3.710 1.00 0.00 C ATOM 50 NE2 HIS A 5 8.991 3.324 4.089 1.00 0.00 N ATOM 0 H HIS A 5 4.629 1.786 1.801 1.00 0.00 H new ATOM 0 HA HIS A 5 7.198 0.360 1.436 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.658 0.680 4.044 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.121 -0.259 3.818 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.986 3.337 3.246 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.380 1.186 4.408 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.819 5.043 3.577 1.00 0.00 H new ATOM 59 N PRO A 6 5.976 -1.821 1.185 1.00 0.00 N ATOM 60 CA PRO A 6 5.241 -3.046 0.840 1.00 0.00 C ATOM 61 C PRO A 6 4.436 -3.622 2.001 1.00 0.00 C ATOM 62 O PRO A 6 3.239 -3.882 1.868 1.00 0.00 O ATOM 63 CB PRO A 6 6.348 -4.017 0.433 1.00 0.00 C ATOM 64 CG PRO A 6 7.457 -3.148 -0.051 1.00 0.00 C ATOM 65 CD PRO A 6 7.394 -1.896 0.776 1.00 0.00 C ATOM 0 HA PRO A 6 4.500 -2.855 0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.665 -4.631 1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.010 -4.698 -0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.421 -3.644 0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.341 -2.922 -1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.058 -1.952 1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.692 -1.020 0.200 1.00 0.00 H new ATOM 73 N ALA A 7 5.098 -3.833 3.130 1.00 0.00 N ATOM 74 CA ALA A 7 4.451 -4.415 4.303 1.00 0.00 C ATOM 75 C ALA A 7 3.347 -3.509 4.838 1.00 0.00 C ATOM 76 O ALA A 7 2.283 -3.981 5.233 1.00 0.00 O ATOM 77 CB ALA A 7 5.473 -4.699 5.392 1.00 0.00 C ATOM 0 H ALA A 7 6.085 -3.610 3.261 1.00 0.00 H new ATOM 0 HA ALA A 7 3.994 -5.355 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.972 -5.132 6.257 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.219 -5.399 5.017 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.962 -3.769 5.684 1.00 0.00 H new ATOM 83 N CYS A 8 3.598 -2.207 4.826 1.00 0.00 N ATOM 84 CA CYS A 8 2.625 -1.234 5.317 1.00 0.00 C ATOM 85 C CYS A 8 1.366 -1.233 4.451 1.00 0.00 C ATOM 86 O CYS A 8 0.273 -0.949 4.938 1.00 0.00 O ATOM 87 CB CYS A 8 3.244 0.164 5.360 1.00 0.00 C ATOM 88 SG CYS A 8 2.197 1.422 6.171 1.00 0.00 S ATOM 0 H CYS A 8 4.467 -1.798 4.482 1.00 0.00 H new ATOM 0 HA CYS A 8 2.340 -1.522 6.329 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.199 0.110 5.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.456 0.487 4.341 1.00 0.00 H new ATOM 93 N ASN A 9 1.512 -1.618 3.186 1.00 0.00 N ATOM 94 CA ASN A 9 0.369 -1.716 2.275 1.00 0.00 C ATOM 95 C ASN A 9 -0.431 -2.990 2.526 1.00 0.00 C ATOM 96 O ASN A 9 -1.610 -3.069 2.178 1.00 0.00 O ATOM 97 CB ASN A 9 0.830 -1.687 0.815 1.00 0.00 C ATOM 98 CG ASN A 9 1.230 -0.306 0.337 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.082 0.692 1.193 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.660 -0.135 -0.803 1.00 0.00 N flip ATOM 0 H ASN A 9 2.408 -1.867 2.766 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.271 -0.855 2.467 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.676 -2.364 0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.028 -2.065 0.181 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.760 -0.929 -1.435 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.916 0.801 -1.116 1.00 0.00 H new ATOM 107 N VAL A 10 0.213 -3.992 3.118 1.00 0.00 N ATOM 108 CA VAL A 10 -0.448 -5.257 3.414 1.00 0.00 C ATOM 109 C VAL A 10 -1.304 -5.137 4.671 1.00 0.00 C ATOM 110 O VAL A 10 -2.470 -5.540 4.684 1.00 0.00 O ATOM 111 CB VAL A 10 0.578 -6.397 3.593 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.117 -7.719 3.876 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.458 -6.520 2.359 1.00 0.00 C ATOM 0 H VAL A 10 1.192 -3.951 3.402 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.089 -5.497 2.566 1.00 0.00 H new ATOM 0 HB VAL A 10 1.206 -6.152 4.450 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.630 -8.504 3.998 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.705 -7.633 4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.775 -7.970 3.044 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.175 -7.328 2.503 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.837 -6.736 1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.993 -5.584 2.199 1.00 0.00 H new ATOM 123 N ASN A 11 -0.719 -4.589 5.733 1.00 0.00 N ATOM 124 CA ASN A 11 -1.437 -4.423 6.993 1.00 0.00 C ATOM 125 C ASN A 11 -2.465 -3.302 6.892 1.00 0.00 C ATOM 126 O ASN A 11 -3.479 -3.313 7.586 1.00 0.00 O ATOM 127 CB ASN A 11 -0.454 -4.121 8.122 1.00 0.00 C ATOM 128 CG ASN A 11 0.570 -5.219 8.302 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.275 -6.285 8.843 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.768 -4.985 7.799 1.00 0.00 N ATOM 0 H ASN A 11 0.244 -4.254 5.746 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.961 -5.354 7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.057 -3.181 7.913 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.004 -3.985 9.053 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.492 -5.702 7.850 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.970 -4.087 7.359 1.00 0.00 H new ATOM 137 N ASN A 12 -2.195 -2.336 6.020 1.00 0.00 N ATOM 138 CA ASN A 12 -3.090 -1.200 5.825 1.00 0.00 C ATOM 139 C ASN A 12 -3.590 -1.144 4.383 1.00 0.00 C ATOM 140 O ASN A 12 -2.988 -0.486 3.543 1.00 0.00 O ATOM 141 CB ASN A 12 -2.375 0.097 6.193 1.00 0.00 C ATOM 142 CG ASN A 12 -2.049 0.187 7.669 1.00 0.00 C ATOM 143 OD1 ASN A 12 -2.939 0.103 8.518 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.774 0.362 7.987 1.00 0.00 N ATOM 0 H ASN A 12 -1.360 -2.317 5.435 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.954 -1.324 6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.453 0.175 5.616 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.000 0.944 5.911 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.498 0.432 8.966 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.069 0.426 7.252 1.00 0.00 H new ATOM 151 N PRO A 13 -4.609 -1.958 4.040 1.00 0.00 N ATOM 152 CA PRO A 13 -5.071 -2.115 2.660 1.00 0.00 C ATOM 153 C PRO A 13 -6.185 -1.154 2.255 1.00 0.00 C ATOM 154 O PRO A 13 -6.232 -0.707 1.113 1.00 0.00 O ATOM 155 CB PRO A 13 -5.580 -3.566 2.615 1.00 0.00 C ATOM 156 CG PRO A 13 -5.453 -4.102 4.013 1.00 0.00 C ATOM 157 CD PRO A 13 -5.274 -2.919 4.920 1.00 0.00 C ATOM 0 HA PRO A 13 -4.266 -1.892 1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.615 -3.604 2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.994 -4.162 1.915 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.341 -4.670 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.603 -4.780 4.091 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.227 -2.541 5.290 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.667 -3.162 5.792 1.00 0.00 H new ATOM 165 N HIS A 14 -7.115 -0.877 3.158 1.00 0.00 N ATOM 166 CA HIS A 14 -8.239 -0.008 2.815 1.00 0.00 C ATOM 167 C HIS A 14 -7.991 1.411 3.301 1.00 0.00 C ATOM 168 O HIS A 14 -8.674 2.351 2.891 1.00 0.00 O ATOM 169 CB HIS A 14 -9.563 -0.533 3.378 1.00 0.00 C ATOM 170 CG HIS A 14 -9.652 -0.548 4.876 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.062 -1.511 5.661 1.00 0.00 N ATOM 172 CD2 HIS A 14 -10.265 0.307 5.731 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.306 -1.249 6.935 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.034 -0.149 7.004 1.00 0.00 N ATOM 0 H HIS A 14 -7.119 -1.231 4.115 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.319 -0.003 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.375 0.079 2.987 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.721 -1.546 3.009 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.831 1.186 5.460 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.967 -1.835 7.776 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.369 0.289 7.862 1.00 0.00 H new ATOM 183 N ILE A 15 -6.983 1.563 4.140 1.00 0.00 N ATOM 184 CA ILE A 15 -6.579 2.866 4.619 1.00 0.00 C ATOM 185 C ILE A 15 -5.342 3.345 3.878 1.00 0.00 C ATOM 186 O ILE A 15 -5.065 4.540 3.809 1.00 0.00 O ATOM 187 CB ILE A 15 -6.267 2.860 6.133 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.417 1.646 6.545 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.546 2.911 6.946 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.214 0.382 6.814 1.00 0.00 C ATOM 0 H ILE A 15 -6.426 0.790 4.505 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.418 3.538 4.436 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.681 3.755 6.342 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.691 1.442 5.757 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.852 1.902 7.441 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.302 2.906 8.008 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.095 3.821 6.704 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.162 2.043 6.711 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.536 -0.422 7.098 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.921 0.563 7.624 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.758 0.097 5.914 1.00 0.00 H new ATOM 202 N CYS A 16 -4.515 2.389 3.492 1.00 0.00 N ATOM 203 CA CYS A 16 -3.203 2.691 2.950 1.00 0.00 C ATOM 204 C CYS A 16 -2.938 1.918 1.652 1.00 0.00 C ATOM 205 O CYS A 16 -1.799 1.807 1.201 1.00 0.00 O ATOM 206 CB CYS A 16 -2.158 2.351 4.014 1.00 0.00 C ATOM 207 SG CYS A 16 -0.439 2.785 3.592 1.00 0.00 S ATOM 0 H CYS A 16 -4.731 1.393 3.544 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.149 3.750 2.697 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.427 2.862 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.205 1.281 4.216 1.00 0.00 H new ATOM 212 N GLY A 17 -3.993 1.404 1.038 1.00 0.00 N ATOM 213 CA GLY A 17 -3.832 0.689 -0.216 1.00 0.00 C ATOM 214 C GLY A 17 -4.158 1.556 -1.414 1.00 0.00 C ATOM 215 O GLY A 17 -3.458 2.528 -1.688 1.00 0.00 O ATOM 0 H GLY A 17 -4.952 1.467 1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.806 0.329 -0.298 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.479 -0.188 -0.218 1.00 0.00 H new HETATM 219 N NH2 A 18 -5.215 1.233 -2.141 1.00 0.00 N TER 222 NH2 A 18