USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 5 SER OG : rot -48:sc= 0.685 USER MOD Set 1.2: A 11 SER OG : rot -129:sc= 0.0117 USER MOD Single : A 1 HIS : no HD1:sc= -0.0123 X(o=-0.012,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.203 X(o=-0.2,f=-0.15) USER MOD Single : A 12 ASN : amide:sc= -0.0427 K(o=-0.043,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.176 -3.625 -1.981 1.00 3.20 N ATOM 2 CA HIS A 1 -6.451 -3.207 -2.605 1.00 2.79 C ATOM 3 C HIS A 1 -6.382 -1.750 -3.058 1.00 2.15 C ATOM 4 O HIS A 1 -6.273 -1.477 -4.251 1.00 2.66 O ATOM 5 CB HIS A 1 -7.618 -3.418 -1.630 1.00 3.59 C ATOM 6 CG HIS A 1 -8.972 -3.109 -2.205 1.00 4.44 C ATOM 7 ND1 HIS A 1 -9.721 -4.029 -2.909 1.00 5.02 N ATOM 8 CD2 HIS A 1 -9.719 -1.980 -2.156 1.00 5.19 C ATOM 9 CE1 HIS A 1 -10.865 -3.479 -3.269 1.00 5.90 C ATOM 10 NE2 HIS A 1 -10.887 -2.239 -2.824 1.00 6.01 N ATOM 0 H1 HIS A 1 -5.246 -4.618 -1.681 1.00 3.20 H new ATOM 0 H2 HIS A 1 -4.403 -3.525 -2.670 1.00 3.20 H new ATOM 0 H3 HIS A 1 -4.982 -3.026 -1.153 1.00 3.20 H new ATOM 0 HA HIS A 1 -6.621 -3.826 -3.486 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -7.609 -4.454 -1.290 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -7.459 -2.793 -0.751 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -9.445 -1.050 -1.680 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -11.649 -3.963 -3.832 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -11.652 -1.577 -2.956 1.00 6.01 H new ATOM 21 N GLU A 2 -6.440 -0.811 -2.116 1.00 1.36 N ATOM 22 CA GLU A 2 -6.420 0.603 -2.474 1.00 0.94 C ATOM 23 C GLU A 2 -5.063 1.233 -2.156 1.00 0.89 C ATOM 24 O GLU A 2 -4.144 1.164 -2.973 1.00 1.36 O ATOM 25 CB GLU A 2 -7.554 1.365 -1.776 1.00 0.96 C ATOM 26 CG GLU A 2 -7.709 2.803 -2.247 1.00 0.86 C ATOM 27 CD GLU A 2 -8.076 2.902 -3.712 1.00 1.36 C ATOM 28 OE1 GLU A 2 -9.241 2.620 -4.061 1.00 1.39 O ATOM 29 OE2 GLU A 2 -7.204 3.274 -4.522 1.00 1.95 O ATOM 0 H GLU A 2 -6.500 -1.000 -1.115 1.00 1.36 H new ATOM 0 HA GLU A 2 -6.579 0.675 -3.550 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -8.492 0.835 -1.943 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -7.373 1.362 -0.701 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -8.477 3.296 -1.650 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -6.777 3.340 -2.073 1.00 0.86 H new ATOM 36 N VAL A 3 -4.924 1.827 -0.972 1.00 0.45 N ATOM 37 CA VAL A 3 -3.672 2.467 -0.594 1.00 0.55 C ATOM 38 C VAL A 3 -3.517 2.588 0.941 1.00 0.37 C ATOM 39 O VAL A 3 -3.284 3.669 1.484 1.00 0.62 O ATOM 40 CB VAL A 3 -3.572 3.850 -1.287 1.00 0.90 C ATOM 41 CG1 VAL A 3 -4.601 4.841 -0.749 1.00 1.63 C ATOM 42 CG2 VAL A 3 -2.160 4.414 -1.200 1.00 1.79 C ATOM 0 H VAL A 3 -5.658 1.877 -0.265 1.00 0.45 H new ATOM 0 HA VAL A 3 -2.848 1.838 -0.932 1.00 0.55 H new ATOM 0 HB VAL A 3 -3.804 3.693 -2.340 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -4.492 5.795 -1.265 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -5.605 4.450 -0.917 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -4.442 4.986 0.320 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -2.125 5.384 -1.696 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -1.879 4.531 -0.153 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -1.465 3.731 -1.689 1.00 1.79 H new ATOM 52 N PRO A 4 -3.603 1.460 1.677 1.00 0.21 N ATOM 53 CA PRO A 4 -3.507 1.464 3.140 1.00 0.40 C ATOM 54 C PRO A 4 -2.063 1.548 3.629 1.00 0.36 C ATOM 55 O PRO A 4 -1.792 1.432 4.826 1.00 0.45 O ATOM 56 CB PRO A 4 -4.129 0.120 3.553 1.00 0.61 C ATOM 57 CG PRO A 4 -4.581 -0.534 2.288 1.00 0.57 C ATOM 58 CD PRO A 4 -3.805 0.101 1.174 1.00 0.37 C ATOM 0 HA PRO A 4 -4.008 2.330 3.571 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.402 -0.502 4.075 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -4.966 0.271 4.234 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -4.401 -1.608 2.322 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.652 -0.395 2.142 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.860 -0.411 0.992 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.358 0.092 0.235 1.00 0.37 H new ATOM 66 N SER A 5 -1.145 1.743 2.683 1.00 0.31 N ATOM 67 CA SER A 5 0.288 1.828 2.967 1.00 0.35 C ATOM 68 C SER A 5 0.798 0.535 3.606 1.00 0.30 C ATOM 69 O SER A 5 1.799 0.527 4.322 1.00 0.54 O ATOM 70 CB SER A 5 0.584 3.037 3.866 1.00 0.49 C ATOM 71 OG SER A 5 1.978 3.229 4.033 1.00 1.41 O ATOM 0 H SER A 5 -1.375 1.847 1.695 1.00 0.31 H new ATOM 0 HA SER A 5 0.816 1.963 2.023 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.142 3.933 3.431 1.00 0.49 H new ATOM 0 HB3 SER A 5 0.116 2.891 4.840 1.00 0.49 H new ATOM 0 HG SER A 5 2.399 2.377 4.272 1.00 1.41 H new ATOM 77 N GLY A 6 0.110 -0.559 3.318 1.00 0.20 N ATOM 78 CA GLY A 6 0.487 -1.843 3.875 1.00 0.29 C ATOM 79 C GLY A 6 1.023 -2.789 2.821 1.00 0.34 C ATOM 80 O GLY A 6 2.227 -2.813 2.568 1.00 0.45 O ATOM 0 H GLY A 6 -0.706 -0.581 2.706 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.243 -1.695 4.646 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.378 -2.295 4.360 1.00 0.29 H new ATOM 84 N PRO A 7 0.143 -3.577 2.180 1.00 0.39 N ATOM 85 CA PRO A 7 0.539 -4.545 1.148 1.00 0.54 C ATOM 86 C PRO A 7 0.978 -3.880 -0.158 1.00 0.68 C ATOM 87 O PRO A 7 0.219 -3.834 -1.130 1.00 1.75 O ATOM 88 CB PRO A 7 -0.730 -5.366 0.923 1.00 0.62 C ATOM 89 CG PRO A 7 -1.847 -4.468 1.325 1.00 0.66 C ATOM 90 CD PRO A 7 -1.311 -3.600 2.428 1.00 0.46 C ATOM 0 HA PRO A 7 1.400 -5.134 1.464 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -0.824 -5.670 -0.120 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -0.722 -6.277 1.521 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.183 -3.864 0.482 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -2.707 -5.045 1.666 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.739 -2.598 2.393 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.543 -4.012 3.410 1.00 0.46 H new ATOM 98 N ASN A 8 2.209 -3.362 -0.144 1.00 0.49 N ATOM 99 CA ASN A 8 2.844 -2.688 -1.291 1.00 0.47 C ATOM 100 C ASN A 8 1.871 -1.869 -2.153 1.00 0.35 C ATOM 101 O ASN A 8 1.739 -2.112 -3.349 1.00 0.75 O ATOM 102 CB ASN A 8 3.627 -3.690 -2.164 1.00 0.83 C ATOM 103 CG ASN A 8 2.816 -4.898 -2.611 1.00 1.39 C ATOM 104 OD1 ASN A 8 2.162 -4.873 -3.652 1.00 1.97 O ATOM 105 ND2 ASN A 8 2.869 -5.971 -1.836 1.00 2.07 N ATOM 0 H ASN A 8 2.809 -3.398 0.680 1.00 0.49 H new ATOM 0 HA ASN A 8 3.539 -1.971 -0.855 1.00 0.47 H new ATOM 0 HB2 ASN A 8 4.000 -3.171 -3.047 1.00 0.83 H new ATOM 0 HB3 ASN A 8 4.497 -4.037 -1.607 1.00 0.83 H new ATOM 0 HD21 ASN A 8 2.356 -6.814 -2.096 1.00 2.07 H new ATOM 0 HD22 ASN A 8 3.422 -5.955 -0.979 1.00 2.07 H new ATOM 112 N PRO A 9 1.174 -0.878 -1.564 1.00 0.33 N ATOM 113 CA PRO A 9 0.317 0.033 -2.313 1.00 0.33 C ATOM 114 C PRO A 9 1.102 1.244 -2.806 1.00 0.31 C ATOM 115 O PRO A 9 1.272 1.454 -4.007 1.00 0.44 O ATOM 116 CB PRO A 9 -0.738 0.460 -1.278 1.00 0.40 C ATOM 117 CG PRO A 9 -0.308 -0.144 0.031 1.00 0.53 C ATOM 118 CD PRO A 9 1.122 -0.574 -0.138 1.00 0.75 C ATOM 0 HA PRO A 9 -0.113 -0.427 -3.203 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.795 1.546 -1.206 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.729 0.107 -1.563 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.401 0.581 0.840 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -0.939 -0.994 0.290 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.822 0.215 0.138 1.00 0.75 H new ATOM 0 HD3 PRO A 9 1.363 -1.443 0.475 1.00 0.75 H new ATOM 126 N ILE A 10 1.579 2.034 -1.857 1.00 0.34 N ATOM 127 CA ILE A 10 2.472 3.135 -2.148 1.00 0.50 C ATOM 128 C ILE A 10 3.771 2.898 -1.380 1.00 0.58 C ATOM 129 O ILE A 10 4.651 3.753 -1.293 1.00 1.16 O ATOM 130 CB ILE A 10 1.827 4.485 -1.749 1.00 0.69 C ATOM 131 CG1 ILE A 10 2.631 5.660 -2.313 1.00 1.46 C ATOM 132 CG2 ILE A 10 1.698 4.594 -0.234 1.00 1.47 C ATOM 133 CD1 ILE A 10 2.011 7.012 -2.032 1.00 1.75 C ATOM 0 H ILE A 10 1.356 1.927 -0.867 1.00 0.34 H new ATOM 0 HA ILE A 10 2.676 3.184 -3.218 1.00 0.50 H new ATOM 0 HB ILE A 10 0.826 4.524 -2.179 1.00 0.69 H new ATOM 0 HG12 ILE A 10 3.636 5.636 -1.892 1.00 1.46 H new ATOM 0 HG13 ILE A 10 2.734 5.534 -3.391 1.00 1.46 H new ATOM 0 HG21 ILE A 10 1.243 5.550 0.025 1.00 1.47 H new ATOM 0 HG22 ILE A 10 1.073 3.782 0.137 1.00 1.47 H new ATOM 0 HG23 ILE A 10 2.686 4.528 0.221 1.00 1.47 H new ATOM 0 HD11 ILE A 10 2.636 7.795 -2.461 1.00 1.75 H new ATOM 0 HD12 ILE A 10 1.017 7.056 -2.477 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.933 7.160 -0.955 1.00 1.75 H new ATOM 145 N SER A 11 3.874 1.689 -0.846 1.00 0.54 N ATOM 146 CA SER A 11 4.968 1.314 0.030 1.00 0.74 C ATOM 147 C SER A 11 5.667 0.070 -0.507 1.00 0.91 C ATOM 148 O SER A 11 5.400 -1.045 -0.060 1.00 1.56 O ATOM 149 CB SER A 11 4.423 1.039 1.431 1.00 1.26 C ATOM 150 OG SER A 11 3.465 2.019 1.802 1.00 2.26 O ATOM 0 H SER A 11 3.199 0.942 -1.010 1.00 0.54 H new ATOM 0 HA SER A 11 5.690 2.130 0.073 1.00 0.74 H new ATOM 0 HB2 SER A 11 3.967 0.049 1.461 1.00 1.26 H new ATOM 0 HB3 SER A 11 5.242 1.035 2.150 1.00 1.26 H new ATOM 0 HG SER A 11 3.693 2.383 2.683 1.00 2.26 H new ATOM 156 N ASN A 12 6.536 0.264 -1.482 1.00 1.13 N ATOM 157 CA ASN A 12 7.277 -0.837 -2.076 1.00 1.54 C ATOM 158 C ASN A 12 8.552 -0.329 -2.732 1.00 2.23 C ATOM 159 O ASN A 12 9.566 -0.201 -2.019 1.00 2.89 O ATOM 160 CB ASN A 12 6.405 -1.631 -3.072 1.00 1.64 C ATOM 161 CG ASN A 12 5.517 -0.772 -3.970 1.00 2.54 C ATOM 162 OD1 ASN A 12 4.391 -1.158 -4.284 1.00 3.25 O ATOM 163 ND2 ASN A 12 6.016 0.366 -4.424 1.00 3.14 N ATOM 164 OXT ASN A 12 8.537 -0.036 -3.940 1.00 2.65 O ATOM 0 H ASN A 12 6.748 1.178 -1.882 1.00 1.13 H new ATOM 0 HA ASN A 12 7.559 -1.525 -1.279 1.00 1.54 H new ATOM 0 HB2 ASN A 12 7.057 -2.237 -3.701 1.00 1.64 H new ATOM 0 HB3 ASN A 12 5.773 -2.320 -2.511 1.00 1.64 H new ATOM 0 HD21 ASN A 12 5.464 0.950 -5.052 1.00 3.14 H new ATOM 0 HD22 ASN A 12 6.952 0.659 -4.146 1.00 3.14 H new TER 171 ASN A 12