USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 82 hydrogens (0 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 ALA N :NH3+ -117:sc= 1.29 (180deg=0) USER MOD Set 1.2: A 3 GLN : amide:sc= 0.267! C(o=1.6!,f=-10!) USER MOD Single : A 5 THR OG1 : rot -29:sc= 0.0228 USER MOD Single : A 6 THR OG1 : rot 55:sc= 0.0673 USER MOD Single : A 9 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.18) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.993 1.534 1.267 1.00 1.56 N ATOM 2 CA ALA A 1 9.569 1.354 -0.084 1.00 1.52 C ATOM 3 C ALA A 1 8.587 0.641 -1.005 1.00 1.41 C ATOM 4 O ALA A 1 8.122 1.211 -1.991 1.00 1.82 O ATOM 5 CB ALA A 1 10.877 0.581 -0.005 1.00 1.85 C ATOM 0 H1 ALA A 1 8.900 2.549 1.473 1.00 1.56 H new ATOM 0 H2 ALA A 1 8.055 1.086 1.307 1.00 1.56 H new ATOM 0 H3 ALA A 1 9.618 1.094 1.972 1.00 1.56 H new ATOM 0 HA ALA A 1 9.770 2.341 -0.500 1.00 1.52 H new ATOM 0 HB1 ALA A 1 11.288 0.457 -1.007 1.00 1.85 H new ATOM 0 HB2 ALA A 1 11.587 1.130 0.613 1.00 1.85 H new ATOM 0 HB3 ALA A 1 10.694 -0.399 0.436 1.00 1.85 H new ATOM 13 N PHE A 2 8.261 -0.604 -0.673 1.00 1.39 N ATOM 14 CA PHE A 2 7.390 -1.413 -1.516 1.00 1.50 C ATOM 15 C PHE A 2 5.940 -0.958 -1.418 1.00 1.32 C ATOM 16 O PHE A 2 5.214 -0.962 -2.413 1.00 1.65 O ATOM 17 CB PHE A 2 7.506 -2.894 -1.144 1.00 1.72 C ATOM 18 CG PHE A 2 8.844 -3.495 -1.473 1.00 1.94 C ATOM 19 CD1 PHE A 2 9.086 -4.029 -2.728 1.00 2.24 C ATOM 20 CD2 PHE A 2 9.857 -3.529 -0.528 1.00 2.29 C ATOM 21 CE1 PHE A 2 10.313 -4.585 -3.035 1.00 2.82 C ATOM 22 CE2 PHE A 2 11.087 -4.082 -0.829 1.00 2.71 C ATOM 23 CZ PHE A 2 11.314 -4.611 -2.084 1.00 2.97 C ATOM 0 H PHE A 2 8.586 -1.073 0.172 1.00 1.39 H new ATOM 0 HA PHE A 2 7.715 -1.281 -2.548 1.00 1.50 H new ATOM 0 HB2 PHE A 2 7.319 -3.007 -0.076 1.00 1.72 H new ATOM 0 HB3 PHE A 2 6.728 -3.453 -1.665 1.00 1.72 H new ATOM 0 HD1 PHE A 2 8.306 -4.011 -3.475 1.00 2.24 H new ATOM 0 HD2 PHE A 2 9.683 -3.118 0.456 1.00 2.29 H new ATOM 0 HE1 PHE A 2 10.489 -4.999 -4.017 1.00 2.82 H new ATOM 0 HE2 PHE A 2 11.869 -4.100 -0.084 1.00 2.71 H new ATOM 0 HZ PHE A 2 12.274 -5.045 -2.322 1.00 2.97 H new ATOM 33 N GLN A 3 5.518 -0.566 -0.228 1.00 1.01 N ATOM 34 CA GLN A 3 4.159 -0.089 -0.034 1.00 1.01 C ATOM 35 C GLN A 3 4.085 1.409 -0.315 1.00 0.79 C ATOM 36 O GLN A 3 4.952 2.170 0.114 1.00 0.69 O ATOM 37 CB GLN A 3 3.645 -0.399 1.385 1.00 1.10 C ATOM 38 CG GLN A 3 4.311 0.401 2.503 1.00 1.04 C ATOM 39 CD GLN A 3 5.745 -0.011 2.769 1.00 1.51 C ATOM 40 OE1 GLN A 3 6.677 0.509 2.158 1.00 2.06 O ATOM 41 NE2 GLN A 3 5.931 -0.944 3.687 1.00 2.12 N ATOM 0 H GLN A 3 6.093 -0.568 0.614 1.00 1.01 H new ATOM 0 HA GLN A 3 3.514 -0.616 -0.737 1.00 1.01 H new ATOM 0 HB2 GLN A 3 2.572 -0.212 1.415 1.00 1.10 H new ATOM 0 HB3 GLN A 3 3.789 -1.461 1.583 1.00 1.10 H new ATOM 0 HG2 GLN A 3 4.287 1.460 2.245 1.00 1.04 H new ATOM 0 HG3 GLN A 3 3.731 0.283 3.419 1.00 1.04 H new ATOM 0 HE21 GLN A 3 5.130 -1.350 4.171 1.00 2.12 H new ATOM 0 HE22 GLN A 3 6.875 -1.258 3.911 1.00 2.12 H new ATOM 65 N THR A 5 3.113 3.855 0.948 1.00 0.94 N ATOM 66 CA THR A 5 2.937 4.546 2.232 1.00 1.16 C ATOM 67 C THR A 5 1.501 4.527 2.738 1.00 1.27 C ATOM 68 O THR A 5 1.129 5.290 3.628 1.00 2.15 O ATOM 69 CB THR A 5 3.470 5.998 2.190 1.00 1.66 C ATOM 70 OG1 THR A 5 2.772 6.776 1.205 1.00 1.97 O ATOM 71 CG2 THR A 5 4.958 6.009 1.878 1.00 1.90 C ATOM 0 HA THR A 5 3.535 3.977 2.943 1.00 1.16 H new ATOM 0 HB THR A 5 3.302 6.441 3.172 1.00 1.66 H new ATOM 0 HG1 THR A 5 2.472 6.191 0.479 1.00 1.97 H new ATOM 0 HG21 THR A 5 5.317 7.038 1.852 1.00 1.90 H new ATOM 0 HG22 THR A 5 5.495 5.457 2.649 1.00 1.90 H new ATOM 0 HG23 THR A 5 5.130 5.540 0.909 1.00 1.90 H new ATOM 79 N THR A 6 0.723 3.635 2.178 1.00 1.06 N ATOM 80 CA THR A 6 -0.666 3.455 2.559 1.00 1.26 C ATOM 81 C THR A 6 -1.034 1.971 2.556 1.00 0.96 C ATOM 82 O THR A 6 -1.746 1.486 1.675 1.00 1.13 O ATOM 83 CB THR A 6 -1.581 4.244 1.605 1.00 1.84 C ATOM 84 OG1 THR A 6 -1.214 3.978 0.247 1.00 2.43 O ATOM 85 CG2 THR A 6 -1.449 5.729 1.863 1.00 2.19 C ATOM 0 H THR A 6 1.033 3.005 1.438 1.00 1.06 H new ATOM 0 HA THR A 6 -0.805 3.837 3.570 1.00 1.26 H new ATOM 0 HB THR A 6 -2.611 3.933 1.779 1.00 1.84 H new ATOM 0 HG1 THR A 6 -1.235 3.012 0.086 1.00 2.43 H new ATOM 0 HG21 THR A 6 -2.101 6.276 1.182 1.00 2.19 H new ATOM 0 HG22 THR A 6 -1.735 5.946 2.892 1.00 2.19 H new ATOM 0 HG23 THR A 6 -0.416 6.036 1.701 1.00 2.19 H new ATOM 93 N PRO A 7 -0.536 1.230 3.556 1.00 0.81 N ATOM 94 CA PRO A 7 -0.722 -0.220 3.650 1.00 0.78 C ATOM 95 C PRO A 7 -2.168 -0.598 3.958 1.00 0.74 C ATOM 96 O PRO A 7 -2.949 0.234 4.427 1.00 1.23 O ATOM 97 CB PRO A 7 0.211 -0.630 4.802 1.00 1.12 C ATOM 98 CG PRO A 7 1.081 0.559 5.044 1.00 1.14 C ATOM 99 CD PRO A 7 0.243 1.741 4.687 1.00 1.10 C ATOM 0 HA PRO A 7 -0.495 -0.724 2.710 1.00 0.78 H new ATOM 0 HB2 PRO A 7 -0.357 -0.890 5.695 1.00 1.12 H new ATOM 0 HB3 PRO A 7 0.805 -1.504 4.536 1.00 1.12 H new ATOM 0 HG2 PRO A 7 1.403 0.605 6.084 1.00 1.14 H new ATOM 0 HG3 PRO A 7 1.983 0.517 4.433 1.00 1.14 H new ATOM 0 HD2 PRO A 7 -0.395 2.054 5.514 1.00 1.10 H new ATOM 0 HD3 PRO A 7 0.850 2.603 4.409 1.00 1.10 H new ATOM 107 N GLY A 8 -2.516 -1.852 3.705 1.00 0.74 N ATOM 108 CA GLY A 8 -3.886 -2.287 3.883 1.00 0.79 C ATOM 109 C GLY A 8 -4.748 -1.974 2.677 1.00 0.74 C ATOM 110 O GLY A 8 -5.948 -1.734 2.814 1.00 1.17 O ATOM 0 H GLY A 8 -1.874 -2.575 3.380 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.903 -3.361 4.071 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -4.307 -1.803 4.764 1.00 0.79 H new ATOM 114 N ASN A 9 -4.116 -1.986 1.497 1.00 1.05 N ATOM 115 CA ASN A 9 -4.770 -1.721 0.204 1.00 1.38 C ATOM 116 C ASN A 9 -5.776 -0.573 0.267 1.00 1.13 C ATOM 117 O ASN A 9 -6.854 -0.646 -0.323 1.00 1.89 O ATOM 118 CB ASN A 9 -5.430 -2.988 -0.380 1.00 2.39 C ATOM 119 CG ASN A 9 -6.497 -3.617 0.507 1.00 3.21 C ATOM 120 OD1 ASN A 9 -7.673 -3.254 0.447 1.00 3.66 O ATOM 121 ND2 ASN A 9 -6.094 -4.578 1.323 1.00 3.96 N ATOM 0 H ASN A 9 -3.119 -2.183 1.409 1.00 1.05 H new ATOM 0 HA ASN A 9 -3.971 -1.411 -0.469 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -5.878 -2.737 -1.342 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -4.654 -3.729 -0.573 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -6.766 -5.046 1.931 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -5.111 -4.851 1.344 1.00 3.96 H new ATOM 128 N SER A 10 -5.408 0.499 0.955 1.00 0.88 N ATOM 129 CA SER A 10 -6.270 1.665 1.064 1.00 1.64 C ATOM 130 C SER A 10 -6.546 2.291 -0.315 1.00 1.50 C ATOM 131 O SER A 10 -7.697 2.591 -0.630 1.00 2.03 O ATOM 132 CB SER A 10 -5.662 2.689 2.026 1.00 2.42 C ATOM 133 OG SER A 10 -5.301 2.072 3.250 1.00 2.86 O ATOM 0 H SER A 10 -4.518 0.584 1.446 1.00 0.88 H new ATOM 0 HA SER A 10 -7.229 1.341 1.469 1.00 1.64 H new ATOM 0 HB2 SER A 10 -4.784 3.147 1.571 1.00 2.42 H new ATOM 0 HB3 SER A 10 -6.378 3.489 2.213 1.00 2.42 H new ATOM 0 HG SER A 10 -4.913 2.741 3.852 1.00 2.86 H new ATOM 154 N GLY A 12 -5.980 0.654 -3.106 1.00 1.50 N ATOM 155 CA GLY A 12 -5.971 -0.495 -3.989 1.00 1.81 C ATOM 156 C GLY A 12 -4.714 -1.325 -3.844 1.00 1.34 C ATOM 157 O GLY A 12 -4.781 -2.544 -3.697 1.00 1.56 O ATOM 0 HA2 GLY A 12 -6.840 -1.118 -3.779 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -6.063 -0.157 -5.021 1.00 1.81 H new ATOM 161 N VAL A 13 -3.569 -0.666 -3.883 1.00 1.06 N ATOM 162 CA VAL A 13 -2.293 -1.348 -3.750 1.00 0.94 C ATOM 163 C VAL A 13 -1.673 -1.036 -2.394 1.00 0.94 C ATOM 164 O VAL A 13 -1.648 0.118 -1.965 1.00 1.85 O ATOM 165 CB VAL A 13 -1.312 -0.941 -4.872 1.00 1.42 C ATOM 166 CG1 VAL A 13 -0.003 -1.713 -4.760 1.00 2.01 C ATOM 167 CG2 VAL A 13 -1.943 -1.155 -6.240 1.00 1.99 C ATOM 0 H VAL A 13 -3.497 0.344 -4.006 1.00 1.06 H new ATOM 0 HA VAL A 13 -2.480 -2.419 -3.833 1.00 0.94 H new ATOM 0 HB VAL A 13 -1.090 0.120 -4.756 1.00 1.42 H new ATOM 0 HG11 VAL A 13 0.669 -1.407 -5.562 1.00 2.01 H new ATOM 0 HG12 VAL A 13 0.462 -1.503 -3.797 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -0.203 -2.781 -4.841 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -1.236 -0.862 -7.016 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -2.200 -2.207 -6.361 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -2.845 -0.549 -6.323 1.00 1.99 H new ATOM 177 N GLY A 14 -1.196 -2.065 -1.717 1.00 0.93 N ATOM 178 CA GLY A 14 -0.572 -1.880 -0.427 1.00 1.12 C ATOM 179 C GLY A 14 -0.344 -3.197 0.274 1.00 1.65 C ATOM 180 O GLY A 14 -0.567 -4.257 -0.309 1.00 2.10 O ATOM 0 H GLY A 14 -1.230 -3.032 -2.040 1.00 0.93 H new ATOM 0 HA2 GLY A 14 0.380 -1.365 -0.553 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -1.200 -1.241 0.193 1.00 1.12 H new ATOM 184 N HIS A 15 0.099 -3.136 1.521 1.00 1.91 N ATOM 185 CA HIS A 15 0.340 -4.338 2.302 1.00 2.63 C ATOM 186 C HIS A 15 0.445 -3.981 3.775 1.00 2.88 C ATOM 187 O HIS A 15 1.563 -3.705 4.241 1.00 3.11 O ATOM 188 CB HIS A 15 1.617 -5.041 1.826 1.00 3.38 C ATOM 189 CG HIS A 15 1.867 -6.365 2.483 1.00 4.23 C ATOM 190 ND1 HIS A 15 1.196 -7.515 2.132 1.00 4.85 N ATOM 191 CD2 HIS A 15 2.720 -6.718 3.474 1.00 4.97 C ATOM 192 CE1 HIS A 15 1.622 -8.517 2.876 1.00 5.75 C ATOM 193 NE2 HIS A 15 2.550 -8.063 3.700 1.00 5.86 N ATOM 194 OXT HIS A 15 -0.600 -3.952 4.451 1.00 3.39 O ATOM 0 H HIS A 15 0.299 -2.265 2.013 1.00 1.91 H new ATOM 0 HA HIS A 15 -0.496 -5.023 2.164 1.00 2.63 H new ATOM 0 HB2 HIS A 15 1.558 -5.188 0.748 1.00 3.38 H new ATOM 0 HB3 HIS A 15 2.470 -4.388 2.012 1.00 3.38 H new ATOM 0 HD2 HIS A 15 3.407 -6.064 3.991 1.00 4.97 H new ATOM 0 HE1 HIS A 15 1.271 -9.537 2.821 1.00 5.75 H new ATOM 0 HE2 HIS A 15 3.056 -8.619 4.389 1.00 5.86 H new