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 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.75! C(o=-1.8!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 3 3.414 -0.786 -2.199 1.00 1.81 N ATOM 47 CA VAL A 3 4.199 -0.691 -0.977 1.00 1.16 C ATOM 48 C VAL A 3 3.393 0.057 0.074 1.00 0.79 C ATOM 49 O VAL A 3 2.441 0.756 -0.271 1.00 1.09 O ATOM 50 CB VAL A 3 5.534 0.061 -1.214 1.00 1.42 C ATOM 51 CG1 VAL A 3 6.460 -0.736 -2.117 1.00 2.24 C ATOM 52 CG2 VAL A 3 5.278 1.443 -1.800 1.00 2.32 C ATOM 0 HA VAL A 3 4.430 -1.702 -0.642 1.00 1.16 H new ATOM 0 HB VAL A 3 6.025 0.180 -0.248 1.00 1.42 H new ATOM 0 HG11 VAL A 3 7.388 -0.184 -2.265 1.00 2.24 H new ATOM 0 HG12 VAL A 3 6.680 -1.698 -1.654 1.00 2.24 H new ATOM 0 HG13 VAL A 3 5.977 -0.899 -3.080 1.00 2.24 H new ATOM 0 HG21 VAL A 3 6.228 1.953 -1.958 1.00 2.32 H new ATOM 0 HG22 VAL A 3 4.757 1.344 -2.752 1.00 2.32 H new ATOM 0 HG23 VAL A 3 4.665 2.023 -1.110 1.00 2.32 H new ATOM 62 N PRO A 4 3.732 -0.091 1.362 1.00 1.19 N ATOM 63 CA PRO A 4 3.074 0.653 2.436 1.00 1.55 C ATOM 64 C PRO A 4 3.467 2.130 2.412 1.00 1.20 C ATOM 65 O PRO A 4 4.174 2.616 3.299 1.00 1.69 O ATOM 66 CB PRO A 4 3.574 -0.023 3.724 1.00 2.47 C ATOM 67 CG PRO A 4 4.276 -1.266 3.281 1.00 2.67 C ATOM 68 CD PRO A 4 4.759 -0.999 1.886 1.00 1.97 C ATOM 0 HA PRO A 4 1.988 0.634 2.344 1.00 1.55 H new ATOM 0 HB2 PRO A 4 4.249 0.633 4.274 1.00 2.47 H new ATOM 0 HB3 PRO A 4 2.744 -0.258 4.390 1.00 2.47 H new ATOM 0 HG2 PRO A 4 5.109 -1.500 3.944 1.00 2.67 H new ATOM 0 HG3 PRO A 4 3.602 -2.122 3.302 1.00 2.67 H new ATOM 0 HD2 PRO A 4 5.748 -0.540 1.880 1.00 1.97 H new ATOM 0 HD3 PRO A 4 4.829 -1.915 1.299 1.00 1.97 H new ATOM 76 N SER A 5 2.992 2.823 1.385 1.00 0.70 N ATOM 77 CA SER A 5 3.327 4.213 1.134 1.00 1.12 C ATOM 78 C SER A 5 2.542 4.684 -0.086 1.00 0.92 C ATOM 79 O SER A 5 2.032 3.858 -0.853 1.00 1.52 O ATOM 80 CB SER A 5 4.835 4.369 0.893 1.00 1.85 C ATOM 81 OG SER A 5 5.208 5.733 0.804 1.00 2.58 O ATOM 0 H SER A 5 2.354 2.427 0.695 1.00 0.70 H new ATOM 0 HA SER A 5 3.065 4.818 2.002 1.00 1.12 H new ATOM 0 HB2 SER A 5 5.385 3.892 1.704 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.113 3.854 -0.027 1.00 1.85 H new ATOM 0 HG SER A 5 6.174 5.799 0.652 1.00 2.58 H new ATOM 87 N GLY A 6 2.442 5.993 -0.267 1.00 0.53 N ATOM 88 CA GLY A 6 1.659 6.531 -1.362 1.00 0.54 C ATOM 89 C GLY A 6 0.173 6.359 -1.126 1.00 0.40 C ATOM 90 O GLY A 6 -0.244 6.076 -0.003 1.00 0.40 O ATOM 0 H GLY A 6 2.889 6.693 0.325 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.887 7.589 -1.487 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.940 6.033 -2.290 1.00 0.54 H new ATOM 94 N PRO A 7 -0.656 6.553 -2.153 1.00 0.49 N ATOM 95 CA PRO A 7 -2.090 6.314 -2.052 1.00 0.53 C ATOM 96 C PRO A 7 -2.429 4.839 -2.210 1.00 0.57 C ATOM 97 O PRO A 7 -1.855 4.146 -3.054 1.00 0.78 O ATOM 98 CB PRO A 7 -2.659 7.134 -3.206 1.00 0.79 C ATOM 99 CG PRO A 7 -1.577 7.130 -4.235 1.00 0.90 C ATOM 100 CD PRO A 7 -0.269 7.051 -3.485 1.00 0.71 C ATOM 0 HA PRO A 7 -2.496 6.594 -1.080 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -3.577 6.691 -3.593 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -2.903 8.148 -2.890 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -1.688 6.282 -4.911 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -1.620 8.032 -4.846 1.00 0.90 H new ATOM 0 HD2 PRO A 7 0.433 6.377 -3.976 1.00 0.71 H new ATOM 0 HD3 PRO A 7 0.216 8.025 -3.422 1.00 0.71 H new ATOM 108 N ASN A 8 -3.368 4.379 -1.391 1.00 0.65 N ATOM 109 CA ASN A 8 -3.703 2.961 -1.295 1.00 0.83 C ATOM 110 C ASN A 8 -2.441 2.126 -1.068 1.00 0.79 C ATOM 111 O ASN A 8 -2.130 1.247 -1.869 1.00 1.02 O ATOM 112 CB ASN A 8 -4.439 2.470 -2.550 1.00 1.11 C ATOM 113 CG ASN A 8 -5.801 3.113 -2.727 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.804 2.631 -2.199 1.00 2.65 O ATOM 115 ND2 ASN A 8 -5.853 4.190 -3.490 1.00 2.25 N ATOM 0 H ASN A 8 -3.919 4.977 -0.775 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.370 2.838 -0.442 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -3.828 2.679 -3.428 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -4.558 1.388 -2.495 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -6.746 4.652 -3.659 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -5.000 4.559 -3.910 1.00 2.25 H new ATOM 122 N PRO A 9 -1.683 2.417 0.012 1.00 0.71 N ATOM 123 CA PRO A 9 -0.438 1.706 0.341 1.00 0.86 C ATOM 124 C PRO A 9 -0.573 0.186 0.338 1.00 0.96 C ATOM 125 O PRO A 9 -0.960 -0.409 1.344 1.00 1.99 O ATOM 126 CB PRO A 9 -0.122 2.200 1.749 1.00 0.94 C ATOM 127 CG PRO A 9 -0.680 3.568 1.779 1.00 0.91 C ATOM 128 CD PRO A 9 -1.956 3.495 0.990 1.00 0.73 C ATOM 0 HA PRO A 9 0.335 1.907 -0.400 1.00 0.86 H new ATOM 0 HB2 PRO A 9 -0.580 1.565 2.507 1.00 0.94 H new ATOM 0 HB3 PRO A 9 0.951 2.202 1.940 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.869 3.893 2.802 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.013 4.285 1.339 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.810 3.257 1.625 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.180 4.441 0.496 1.00 0.73 H new ATOM 136 N LEU A 10 -0.238 -0.419 -0.803 1.00 0.60 N ATOM 137 CA LEU A 10 -0.220 -1.875 -0.980 1.00 0.59 C ATOM 138 C LEU A 10 -1.600 -2.507 -0.775 1.00 0.53 C ATOM 139 O LEU A 10 -2.274 -2.854 -1.743 1.00 0.85 O ATOM 140 CB LEU A 10 0.823 -2.512 -0.056 1.00 0.85 C ATOM 141 CG LEU A 10 0.907 -4.042 -0.108 1.00 1.22 C ATOM 142 CD1 LEU A 10 1.230 -4.522 -1.517 1.00 1.94 C ATOM 143 CD2 LEU A 10 1.947 -4.546 0.879 1.00 1.97 C ATOM 0 H LEU A 10 0.032 0.094 -1.642 1.00 0.60 H new ATOM 0 HA LEU A 10 0.060 -2.073 -2.014 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.802 -2.103 -0.306 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.605 -2.212 0.969 1.00 0.85 H new ATOM 0 HG LEU A 10 -0.065 -4.448 0.171 1.00 1.22 H new ATOM 0 HD11 LEU A 10 1.284 -5.611 -1.527 1.00 1.94 H new ATOM 0 HD12 LEU A 10 0.449 -4.191 -2.202 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.188 -4.108 -1.832 1.00 1.94 H new ATOM 0 HD21 LEU A 10 1.996 -5.634 0.832 1.00 1.97 H new ATOM 0 HD22 LEU A 10 2.921 -4.127 0.627 1.00 1.97 H new ATOM 0 HD23 LEU A 10 1.670 -4.239 1.888 1.00 1.97 H new ATOM 155 N HIS A 11 -2.013 -2.660 0.473 1.00 0.78 N ATOM 156 CA HIS A 11 -3.299 -3.271 0.779 1.00 1.07 C ATOM 157 C HIS A 11 -4.337 -2.195 1.079 1.00 1.13 C ATOM 158 O HIS A 11 -5.541 -2.446 1.000 1.00 1.78 O ATOM 159 CB HIS A 11 -3.155 -4.225 1.971 1.00 1.65 C ATOM 160 CG HIS A 11 -4.363 -5.080 2.222 1.00 2.27 C ATOM 161 ND1 HIS A 11 -4.539 -6.318 1.646 1.00 2.69 N ATOM 162 CD2 HIS A 11 -5.447 -4.878 3.007 1.00 3.00 C ATOM 163 CE1 HIS A 11 -5.676 -6.840 2.063 1.00 3.39 C ATOM 164 NE2 HIS A 11 -6.246 -5.988 2.891 1.00 3.63 N ATOM 0 H HIS A 11 -1.477 -2.370 1.291 1.00 0.78 H new ATOM 0 HA HIS A 11 -3.635 -3.841 -0.087 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -2.294 -4.872 1.803 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -2.944 -3.641 2.867 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -5.646 -4.006 3.612 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -6.073 -7.802 1.775 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -7.136 -6.130 3.368 1.00 3.63 H new ATOM 173 N ASN A 12 -3.843 -0.996 1.392 1.00 1.22 N ATOM 174 CA ASN A 12 -4.681 0.132 1.807 1.00 1.61 C ATOM 175 C ASN A 12 -5.398 -0.191 3.111 1.00 2.36 C ATOM 176 O ASN A 12 -6.503 -0.772 3.068 1.00 2.92 O ATOM 177 CB ASN A 12 -5.697 0.517 0.723 1.00 1.56 C ATOM 178 CG ASN A 12 -6.495 1.756 1.095 1.00 2.33 C ATOM 179 OD1 ASN A 12 -6.102 2.880 0.783 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.611 1.563 1.777 1.00 2.95 N ATOM 181 OXT ASN A 12 -4.836 0.116 4.182 1.00 2.95 O ATOM 0 H ASN A 12 -2.847 -0.778 1.365 1.00 1.22 H new ATOM 0 HA ASN A 12 -4.024 0.988 1.963 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -5.173 0.693 -0.217 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -6.380 -0.316 0.556 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -8.178 2.361 2.063 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -7.905 0.616 2.017 1.00 2.95 H new