USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 69 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 5 SER OG : rot 180:sc= -0.137 USER MOD Single : A 8 ASN : amide:sc= -2.42! K(o=-2.4!,f=-0.094) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 3 3.804 -1.156 -2.197 1.00 1.81 N ATOM 47 CA VAL A 3 4.554 -0.748 -1.029 1.00 1.16 C ATOM 48 C VAL A 3 3.628 0.063 -0.124 1.00 0.79 C ATOM 49 O VAL A 3 2.788 0.818 -0.623 1.00 1.09 O ATOM 50 CB VAL A 3 5.794 0.091 -1.440 1.00 1.42 C ATOM 51 CG1 VAL A 3 5.383 1.407 -2.084 1.00 2.24 C ATOM 52 CG2 VAL A 3 6.719 0.335 -0.257 1.00 2.32 C ATOM 0 HA VAL A 3 4.917 -1.626 -0.495 1.00 1.16 H new ATOM 0 HB VAL A 3 6.345 -0.489 -2.180 1.00 1.42 H new ATOM 0 HG11 VAL A 3 6.274 1.971 -2.360 1.00 2.24 H new ATOM 0 HG12 VAL A 3 4.790 1.206 -2.976 1.00 2.24 H new ATOM 0 HG13 VAL A 3 4.790 1.988 -1.378 1.00 2.24 H new ATOM 0 HG21 VAL A 3 7.576 0.925 -0.581 1.00 2.32 H new ATOM 0 HG22 VAL A 3 6.180 0.875 0.521 1.00 2.32 H new ATOM 0 HG23 VAL A 3 7.065 -0.620 0.138 1.00 2.32 H new ATOM 62 N PRO A 4 3.707 -0.126 1.203 1.00 1.19 N ATOM 63 CA PRO A 4 2.889 0.635 2.155 1.00 1.55 C ATOM 64 C PRO A 4 3.297 2.111 2.236 1.00 1.20 C ATOM 65 O PRO A 4 3.761 2.589 3.274 1.00 1.69 O ATOM 66 CB PRO A 4 3.143 -0.070 3.490 1.00 2.47 C ATOM 67 CG PRO A 4 4.468 -0.729 3.328 1.00 2.67 C ATOM 68 CD PRO A 4 4.563 -1.118 1.880 1.00 1.97 C ATOM 0 HA PRO A 4 1.839 0.652 1.862 1.00 1.55 H new ATOM 0 HB2 PRO A 4 3.153 0.641 4.317 1.00 2.47 H new ATOM 0 HB3 PRO A 4 2.363 -0.799 3.707 1.00 2.47 H new ATOM 0 HG2 PRO A 4 5.277 -0.052 3.604 1.00 2.67 H new ATOM 0 HG3 PRO A 4 4.550 -1.604 3.973 1.00 2.67 H new ATOM 0 HD2 PRO A 4 5.591 -1.075 1.519 1.00 1.97 H new ATOM 0 HD3 PRO A 4 4.209 -2.135 1.713 1.00 1.97 H new ATOM 76 N SER A 5 3.129 2.824 1.130 1.00 0.70 N ATOM 77 CA SER A 5 3.461 4.238 1.057 1.00 1.12 C ATOM 78 C SER A 5 2.640 4.904 -0.044 1.00 0.92 C ATOM 79 O SER A 5 2.331 4.277 -1.063 1.00 1.52 O ATOM 80 CB SER A 5 4.961 4.419 0.792 1.00 1.85 C ATOM 81 OG SER A 5 5.734 3.806 1.816 1.00 2.58 O ATOM 0 H SER A 5 2.760 2.438 0.261 1.00 0.70 H new ATOM 0 HA SER A 5 3.222 4.710 2.010 1.00 1.12 H new ATOM 0 HB2 SER A 5 5.219 3.984 -0.174 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.199 5.481 0.737 1.00 1.85 H new ATOM 0 HG SER A 5 6.687 3.932 1.626 1.00 2.58 H new ATOM 87 N GLY A 6 2.271 6.159 0.171 1.00 0.53 N ATOM 88 CA GLY A 6 1.457 6.872 -0.794 1.00 0.54 C ATOM 89 C GLY A 6 0.011 6.422 -0.755 1.00 0.40 C ATOM 90 O GLY A 6 -0.409 5.780 0.204 1.00 0.40 O ATOM 0 H GLY A 6 2.522 6.698 1.000 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.510 7.942 -0.593 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.859 6.715 -1.795 1.00 0.54 H new ATOM 94 N PRO A 7 -0.787 6.759 -1.774 1.00 0.49 N ATOM 95 CA PRO A 7 -2.171 6.304 -1.865 1.00 0.53 C ATOM 96 C PRO A 7 -2.264 4.863 -2.337 1.00 0.57 C ATOM 97 O PRO A 7 -1.493 4.427 -3.194 1.00 0.78 O ATOM 98 CB PRO A 7 -2.785 7.257 -2.886 1.00 0.79 C ATOM 99 CG PRO A 7 -1.649 7.646 -3.768 1.00 0.90 C ATOM 100 CD PRO A 7 -0.413 7.627 -2.905 1.00 0.71 C ATOM 0 HA PRO A 7 -2.680 6.317 -0.901 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -3.579 6.772 -3.453 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.226 8.128 -2.401 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -1.550 6.952 -4.603 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -1.810 8.636 -4.194 1.00 0.90 H new ATOM 0 HD2 PRO A 7 0.446 7.231 -3.446 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.144 8.628 -2.569 1.00 0.71 H new ATOM 108 N ASN A 8 -3.224 4.142 -1.771 1.00 0.65 N ATOM 109 CA ASN A 8 -3.332 2.694 -1.952 1.00 0.83 C ATOM 110 C ASN A 8 -2.004 2.028 -1.588 1.00 0.79 C ATOM 111 O ASN A 8 -1.349 1.428 -2.443 1.00 1.02 O ATOM 112 CB ASN A 8 -3.726 2.311 -3.390 1.00 1.11 C ATOM 113 CG ASN A 8 -5.129 2.742 -3.795 1.00 1.84 C ATOM 114 OD1 ASN A 8 -5.775 2.080 -4.607 1.00 2.65 O ATOM 115 ND2 ASN A 8 -5.615 3.846 -3.250 1.00 2.25 N ATOM 0 H ASN A 8 -3.949 4.540 -1.175 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.124 2.342 -1.291 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -3.009 2.756 -4.080 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -3.646 1.230 -3.500 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -6.549 4.170 -3.500 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -5.055 4.373 -2.580 1.00 2.25 H new ATOM 122 N PRO A 9 -1.568 2.170 -0.319 1.00 0.71 N ATOM 123 CA PRO A 9 -0.317 1.572 0.183 1.00 0.86 C ATOM 124 C PRO A 9 -0.337 0.039 0.208 1.00 0.96 C ATOM 125 O PRO A 9 -0.105 -0.566 1.259 1.00 1.99 O ATOM 126 CB PRO A 9 -0.207 2.098 1.621 1.00 0.94 C ATOM 127 CG PRO A 9 -1.156 3.239 1.714 1.00 0.91 C ATOM 128 CD PRO A 9 -2.244 2.971 0.719 1.00 0.73 C ATOM 0 HA PRO A 9 0.518 1.838 -0.465 1.00 0.86 H new ATOM 0 HB2 PRO A 9 -0.460 1.320 2.341 1.00 0.94 H new ATOM 0 HB3 PRO A 9 0.811 2.418 1.842 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -1.564 3.323 2.721 1.00 0.91 H new ATOM 0 HG3 PRO A 9 -0.653 4.181 1.494 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -3.075 2.427 1.169 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.652 3.896 0.311 1.00 0.73 H new ATOM 136 N LEU A 10 -0.604 -0.575 -0.949 1.00 0.60 N ATOM 137 CA LEU A 10 -0.666 -2.030 -1.096 1.00 0.59 C ATOM 138 C LEU A 10 -1.869 -2.623 -0.362 1.00 0.53 C ATOM 139 O LEU A 10 -2.693 -3.314 -0.961 1.00 0.85 O ATOM 140 CB LEU A 10 0.641 -2.670 -0.624 1.00 0.85 C ATOM 141 CG LEU A 10 0.609 -4.193 -0.449 1.00 1.22 C ATOM 142 CD1 LEU A 10 0.367 -4.898 -1.776 1.00 1.94 C ATOM 143 CD2 LEU A 10 1.902 -4.681 0.185 1.00 1.97 C ATOM 0 H LEU A 10 -0.785 -0.070 -1.817 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.797 -2.254 -2.155 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.425 -2.421 -1.339 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.922 -2.219 0.328 1.00 0.85 H new ATOM 0 HG LEU A 10 -0.221 -4.437 0.214 1.00 1.22 H new ATOM 0 HD11 LEU A 10 0.350 -5.976 -1.617 1.00 1.94 H new ATOM 0 HD12 LEU A 10 -0.589 -4.577 -2.190 1.00 1.94 H new ATOM 0 HD13 LEU A 10 1.167 -4.646 -2.473 1.00 1.94 H new ATOM 0 HD21 LEU A 10 1.864 -5.764 0.302 1.00 1.97 H new ATOM 0 HD22 LEU A 10 2.744 -4.415 -0.454 1.00 1.97 H new ATOM 0 HD23 LEU A 10 2.027 -4.214 1.162 1.00 1.97 H new ATOM 155 N HIS A 11 -1.973 -2.349 0.926 1.00 0.78 N ATOM 156 CA HIS A 11 -3.096 -2.813 1.717 1.00 1.07 C ATOM 157 C HIS A 11 -4.201 -1.769 1.675 1.00 1.13 C ATOM 158 O HIS A 11 -4.526 -1.149 2.685 1.00 1.78 O ATOM 159 CB HIS A 11 -2.672 -3.078 3.164 1.00 1.65 C ATOM 160 CG HIS A 11 -1.505 -4.005 3.292 1.00 2.27 C ATOM 161 ND1 HIS A 11 -1.595 -5.365 3.088 1.00 2.69 N ATOM 162 CD2 HIS A 11 -0.210 -3.758 3.600 1.00 3.00 C ATOM 163 CE1 HIS A 11 -0.407 -5.912 3.269 1.00 3.39 C ATOM 164 NE2 HIS A 11 0.450 -4.960 3.579 1.00 3.63 N ATOM 0 H HIS A 11 -1.288 -1.803 1.448 1.00 0.78 H new ATOM 0 HA HIS A 11 -3.462 -3.751 1.298 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -2.424 -2.129 3.639 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -3.518 -3.496 3.710 1.00 1.65 H new ATOM 0 HD2 HIS A 11 0.223 -2.794 3.821 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -0.176 -6.963 3.178 1.00 3.39 H new ATOM 0 HE2 HIS A 11 1.442 -5.095 3.772 1.00 3.63 H new ATOM 173 N ASN A 12 -4.751 -1.562 0.489 1.00 1.22 N ATOM 174 CA ASN A 12 -5.778 -0.554 0.291 1.00 1.61 C ATOM 175 C ASN A 12 -7.107 -1.034 0.858 1.00 2.36 C ATOM 176 O ASN A 12 -7.469 -0.605 1.971 1.00 2.92 O ATOM 177 CB ASN A 12 -5.933 -0.220 -1.196 1.00 1.56 C ATOM 178 CG ASN A 12 -7.034 0.794 -1.441 1.00 2.33 C ATOM 179 OD1 ASN A 12 -7.284 1.671 -0.614 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.703 0.675 -2.575 1.00 2.95 N ATOM 181 OXT ASN A 12 -7.780 -1.851 0.196 1.00 2.95 O ATOM 0 H ASN A 12 -4.502 -2.081 -0.353 1.00 1.22 H new ATOM 0 HA ASN A 12 -5.473 0.350 0.819 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -4.990 0.169 -1.580 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -6.151 -1.132 -1.751 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -8.459 1.325 -2.792 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -7.463 -0.066 -3.233 1.00 2.95 H new