USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 1 HIS N :NH3+ -177:sc= 0 (180deg=-0.006) USER MOD Single : A 5 SER OG : rot -56:sc= 0.155 USER MOD Single : A 8 ASN : amide:sc= -0.453 K(o=-0.45,f=-4.2!) USER MOD Single : A 11 SER OG : rot 131:sc= 0.115 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.027) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.072 -4.123 0.697 1.00 3.20 N ATOM 2 CA HIS A 1 -6.102 -4.256 -0.357 1.00 2.79 C ATOM 3 C HIS A 1 -6.003 -3.110 -1.351 1.00 2.15 C ATOM 4 O HIS A 1 -5.556 -3.301 -2.480 1.00 2.66 O ATOM 5 CB HIS A 1 -7.508 -4.292 0.252 1.00 3.59 C ATOM 6 CG HIS A 1 -7.814 -5.549 1.004 1.00 4.44 C ATOM 7 ND1 HIS A 1 -8.105 -5.568 2.349 1.00 5.02 N ATOM 8 CD2 HIS A 1 -7.899 -6.834 0.587 1.00 5.19 C ATOM 9 CE1 HIS A 1 -8.353 -6.805 2.728 1.00 5.90 C ATOM 10 NE2 HIS A 1 -8.237 -7.594 1.678 1.00 6.01 N ATOM 0 H1 HIS A 1 -5.123 -4.941 1.337 1.00 3.20 H new ATOM 0 H2 HIS A 1 -4.130 -4.084 0.259 1.00 3.20 H new ATOM 0 H3 HIS A 1 -5.239 -3.250 1.237 1.00 3.20 H new ATOM 0 HA HIS A 1 -5.923 -5.196 -0.879 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -7.624 -3.442 0.924 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -8.241 -4.170 -0.545 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -7.732 -7.194 -0.417 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -8.608 -7.120 3.729 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -8.376 -8.604 1.677 1.00 6.01 H new ATOM 21 N GLU A 2 -6.405 -1.918 -0.932 1.00 1.36 N ATOM 22 CA GLU A 2 -6.382 -0.764 -1.814 1.00 0.94 C ATOM 23 C GLU A 2 -5.111 0.064 -1.595 1.00 0.89 C ATOM 24 O GLU A 2 -4.047 -0.273 -2.119 1.00 1.36 O ATOM 25 CB GLU A 2 -7.644 0.082 -1.603 1.00 0.96 C ATOM 26 CG GLU A 2 -7.756 1.286 -2.521 1.00 0.86 C ATOM 27 CD GLU A 2 -7.886 0.904 -3.981 1.00 1.36 C ATOM 28 OE1 GLU A 2 -6.870 0.519 -4.595 1.00 1.95 O ATOM 29 OE2 GLU A 2 -9.004 0.991 -4.526 1.00 1.39 O ATOM 0 H GLU A 2 -6.749 -1.727 0.009 1.00 1.36 H new ATOM 0 HA GLU A 2 -6.371 -1.110 -2.847 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -8.519 -0.552 -1.747 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.667 0.426 -0.569 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -8.621 1.881 -2.228 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -6.877 1.917 -2.393 1.00 0.86 H new ATOM 36 N VAL A 3 -5.210 1.113 -0.785 1.00 0.45 N ATOM 37 CA VAL A 3 -4.075 1.995 -0.521 1.00 0.55 C ATOM 38 C VAL A 3 -4.032 2.364 0.966 1.00 0.37 C ATOM 39 O VAL A 3 -4.254 3.510 1.351 1.00 0.62 O ATOM 40 CB VAL A 3 -4.130 3.284 -1.388 1.00 0.90 C ATOM 41 CG1 VAL A 3 -2.904 4.158 -1.157 1.00 1.63 C ATOM 42 CG2 VAL A 3 -4.248 2.945 -2.865 1.00 1.79 C ATOM 0 H VAL A 3 -6.067 1.375 -0.298 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.167 1.455 -0.789 1.00 0.55 H new ATOM 0 HB VAL A 3 -5.016 3.840 -1.083 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -2.972 5.052 -1.777 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -2.856 4.448 -0.107 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -2.005 3.601 -1.421 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -4.284 3.865 -3.448 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -3.385 2.355 -3.173 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -5.159 2.372 -3.035 1.00 1.79 H new ATOM 52 N PRO A 4 -3.776 1.372 1.833 1.00 0.21 N ATOM 53 CA PRO A 4 -3.739 1.547 3.274 1.00 0.40 C ATOM 54 C PRO A 4 -2.315 1.696 3.810 1.00 0.36 C ATOM 55 O PRO A 4 -2.069 1.536 5.007 1.00 0.45 O ATOM 56 CB PRO A 4 -4.365 0.229 3.770 1.00 0.61 C ATOM 57 CG PRO A 4 -4.396 -0.686 2.573 1.00 0.57 C ATOM 58 CD PRO A 4 -3.565 -0.029 1.512 1.00 0.37 C ATOM 0 HA PRO A 4 -4.253 2.450 3.603 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.776 -0.204 4.578 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.369 0.396 4.161 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.997 -1.668 2.825 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.418 -0.837 2.227 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.515 -0.314 1.574 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -3.905 -0.279 0.507 1.00 0.37 H new ATOM 66 N SER A 5 -1.388 2.003 2.900 1.00 0.31 N ATOM 67 CA SER A 5 0.031 2.117 3.225 1.00 0.35 C ATOM 68 C SER A 5 0.529 0.830 3.875 1.00 0.30 C ATOM 69 O SER A 5 1.181 0.851 4.916 1.00 0.54 O ATOM 70 CB SER A 5 0.273 3.327 4.141 1.00 0.49 C ATOM 71 OG SER A 5 1.657 3.605 4.291 1.00 1.41 O ATOM 0 H SER A 5 -1.602 2.179 1.918 1.00 0.31 H new ATOM 0 HA SER A 5 0.593 2.272 2.304 1.00 0.35 H new ATOM 0 HB2 SER A 5 -0.231 4.201 3.729 1.00 0.49 H new ATOM 0 HB3 SER A 5 -0.168 3.136 5.119 1.00 0.49 H new ATOM 0 HG SER A 5 2.118 2.805 4.620 1.00 1.41 H new ATOM 77 N GLY A 6 0.221 -0.290 3.240 1.00 0.20 N ATOM 78 CA GLY A 6 0.546 -1.576 3.820 1.00 0.29 C ATOM 79 C GLY A 6 1.221 -2.522 2.844 1.00 0.34 C ATOM 80 O GLY A 6 2.433 -2.437 2.650 1.00 0.45 O ATOM 0 H GLY A 6 -0.247 -0.332 2.335 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.200 -1.424 4.679 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.367 -2.040 4.192 1.00 0.29 H new ATOM 84 N PRO A 7 0.451 -3.426 2.206 1.00 0.39 N ATOM 85 CA PRO A 7 0.999 -4.479 1.340 1.00 0.54 C ATOM 86 C PRO A 7 1.926 -3.943 0.251 1.00 0.68 C ATOM 87 O PRO A 7 3.145 -4.095 0.336 1.00 1.75 O ATOM 88 CB PRO A 7 -0.242 -5.129 0.723 1.00 0.62 C ATOM 89 CG PRO A 7 -1.342 -4.834 1.681 1.00 0.66 C ATOM 90 CD PRO A 7 -1.020 -3.496 2.288 1.00 0.46 C ATOM 0 HA PRO A 7 1.620 -5.172 1.908 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -0.455 -4.717 -0.263 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -0.105 -6.203 0.597 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.306 -4.809 1.172 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -1.407 -5.605 2.449 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.492 -2.682 1.738 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.368 -3.428 3.319 1.00 0.46 H new ATOM 98 N ASN A 8 1.355 -3.314 -0.769 1.00 0.49 N ATOM 99 CA ASN A 8 2.155 -2.731 -1.838 1.00 0.47 C ATOM 100 C ASN A 8 1.413 -1.626 -2.603 1.00 0.35 C ATOM 101 O ASN A 8 1.303 -1.681 -3.826 1.00 0.75 O ATOM 102 CB ASN A 8 2.619 -3.823 -2.814 1.00 0.83 C ATOM 103 CG ASN A 8 1.478 -4.590 -3.473 1.00 1.39 C ATOM 104 OD1 ASN A 8 0.394 -4.743 -2.907 1.00 1.97 O ATOM 105 ND2 ASN A 8 1.722 -5.090 -4.674 1.00 2.07 N ATOM 0 H ASN A 8 0.348 -3.195 -0.878 1.00 0.49 H new ATOM 0 HA ASN A 8 3.020 -2.268 -1.364 1.00 0.47 H new ATOM 0 HB2 ASN A 8 3.232 -3.365 -3.591 1.00 0.83 H new ATOM 0 HB3 ASN A 8 3.256 -4.528 -2.279 1.00 0.83 H new ATOM 0 HD21 ASN A 8 1.001 -5.622 -5.161 1.00 2.07 H new ATOM 0 HD22 ASN A 8 2.631 -4.943 -5.112 1.00 2.07 H new ATOM 112 N PRO A 9 0.893 -0.597 -1.907 1.00 0.33 N ATOM 113 CA PRO A 9 0.335 0.576 -2.569 1.00 0.33 C ATOM 114 C PRO A 9 1.445 1.540 -2.964 1.00 0.31 C ATOM 115 O PRO A 9 1.699 1.774 -4.147 1.00 0.44 O ATOM 116 CB PRO A 9 -0.576 1.208 -1.505 1.00 0.40 C ATOM 117 CG PRO A 9 -0.464 0.340 -0.288 1.00 0.53 C ATOM 118 CD PRO A 9 0.784 -0.480 -0.453 1.00 0.75 C ATOM 0 HA PRO A 9 -0.201 0.328 -3.485 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.266 2.229 -1.284 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.607 1.256 -1.855 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.411 0.947 0.616 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.339 -0.303 -0.190 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.654 0.012 -0.019 1.00 0.75 H new ATOM 0 HD3 PRO A 9 0.696 -1.454 0.028 1.00 0.75 H new ATOM 126 N ILE A 10 2.105 2.089 -1.957 1.00 0.34 N ATOM 127 CA ILE A 10 3.291 2.899 -2.158 1.00 0.50 C ATOM 128 C ILE A 10 4.462 2.275 -1.399 1.00 0.58 C ATOM 129 O ILE A 10 5.616 2.659 -1.563 1.00 1.16 O ATOM 130 CB ILE A 10 3.053 4.352 -1.681 1.00 0.69 C ATOM 131 CG1 ILE A 10 4.230 5.253 -2.069 1.00 1.46 C ATOM 132 CG2 ILE A 10 2.819 4.389 -0.175 1.00 1.47 C ATOM 133 CD1 ILE A 10 4.053 6.699 -1.662 1.00 1.75 C ATOM 0 H ILE A 10 1.833 1.985 -0.980 1.00 0.34 H new ATOM 0 HA ILE A 10 3.523 2.931 -3.223 1.00 0.50 H new ATOM 0 HB ILE A 10 2.160 4.732 -2.177 1.00 0.69 H new ATOM 0 HG12 ILE A 10 5.139 4.865 -1.610 1.00 1.46 H new ATOM 0 HG13 ILE A 10 4.372 5.204 -3.149 1.00 1.46 H new ATOM 0 HG21 ILE A 10 2.654 5.419 0.142 1.00 1.47 H new ATOM 0 HG22 ILE A 10 1.944 3.788 0.072 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.692 3.987 0.339 1.00 1.47 H new ATOM 0 HD11 ILE A 10 4.926 7.273 -1.971 1.00 1.75 H new ATOM 0 HD12 ILE A 10 3.163 7.106 -2.142 1.00 1.75 H new ATOM 0 HD13 ILE A 10 3.942 6.761 -0.579 1.00 1.75 H new ATOM 145 N SER A 11 4.144 1.281 -0.581 1.00 0.54 N ATOM 146 CA SER A 11 5.130 0.621 0.256 1.00 0.74 C ATOM 147 C SER A 11 5.581 -0.700 -0.368 1.00 0.91 C ATOM 148 O SER A 11 5.316 -1.780 0.166 1.00 1.56 O ATOM 149 CB SER A 11 4.533 0.391 1.647 1.00 1.26 C ATOM 150 OG SER A 11 3.195 -0.079 1.551 1.00 2.26 O ATOM 0 H SER A 11 3.198 0.912 -0.481 1.00 0.54 H new ATOM 0 HA SER A 11 6.011 1.258 0.342 1.00 0.74 H new ATOM 0 HB2 SER A 11 5.139 -0.332 2.193 1.00 1.26 H new ATOM 0 HB3 SER A 11 4.557 1.320 2.216 1.00 1.26 H new ATOM 0 HG SER A 11 3.083 -0.867 2.123 1.00 2.26 H new ATOM 156 N ASN A 12 6.254 -0.602 -1.504 1.00 1.13 N ATOM 157 CA ASN A 12 6.766 -1.774 -2.204 1.00 1.54 C ATOM 158 C ASN A 12 7.983 -1.395 -3.031 1.00 2.23 C ATOM 159 O ASN A 12 9.095 -1.848 -2.693 1.00 2.89 O ATOM 160 CB ASN A 12 5.689 -2.399 -3.098 1.00 1.64 C ATOM 161 CG ASN A 12 6.221 -3.546 -3.940 1.00 2.54 C ATOM 162 OD1 ASN A 12 6.648 -3.356 -5.077 1.00 3.25 O ATOM 163 ND2 ASN A 12 6.205 -4.747 -3.383 1.00 3.14 N ATOM 164 OXT ASN A 12 7.831 -0.615 -3.994 1.00 2.65 O ATOM 0 H ASN A 12 6.460 0.284 -1.965 1.00 1.13 H new ATOM 0 HA ASN A 12 7.056 -2.516 -1.460 1.00 1.54 H new ATOM 0 HB2 ASN A 12 4.870 -2.760 -2.476 1.00 1.64 H new ATOM 0 HB3 ASN A 12 5.277 -1.632 -3.754 1.00 1.64 H new ATOM 0 HD21 ASN A 12 6.555 -5.554 -3.900 1.00 3.14 H new ATOM 0 HD22 ASN A 12 5.843 -4.866 -2.437 1.00 3.14 H new TER 171 ASN A 12