USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=2 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= -0.0574 USER MOD Single : A 8 ASN :FLIP amide:sc= 0 F(o=-0.67,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= -2.72! C(o=-2.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 3 4.946 -2.006 -1.073 1.00 1.81 N ATOM 47 CA VAL A 3 5.409 -1.311 0.126 1.00 1.16 C ATOM 48 C VAL A 3 4.478 -0.141 0.448 1.00 0.79 C ATOM 49 O VAL A 3 4.183 0.682 -0.420 1.00 1.09 O ATOM 50 CB VAL A 3 6.869 -0.811 -0.020 1.00 1.42 C ATOM 51 CG1 VAL A 3 7.302 -0.010 1.198 1.00 2.24 C ATOM 52 CG2 VAL A 3 7.814 -1.982 -0.247 1.00 2.32 C ATOM 0 HA VAL A 3 5.390 -2.026 0.949 1.00 1.16 H new ATOM 0 HB VAL A 3 6.911 -0.153 -0.888 1.00 1.42 H new ATOM 0 HG11 VAL A 3 8.330 0.327 1.065 1.00 2.24 H new ATOM 0 HG12 VAL A 3 6.649 0.855 1.315 1.00 2.24 H new ATOM 0 HG13 VAL A 3 7.237 -0.637 2.087 1.00 2.24 H new ATOM 0 HG21 VAL A 3 8.834 -1.612 -0.347 1.00 2.32 H new ATOM 0 HG22 VAL A 3 7.757 -2.665 0.601 1.00 2.32 H new ATOM 0 HG23 VAL A 3 7.528 -2.509 -1.157 1.00 2.32 H new ATOM 62 N PRO A 4 3.967 -0.073 1.690 1.00 1.19 N ATOM 63 CA PRO A 4 3.048 0.990 2.108 1.00 1.55 C ATOM 64 C PRO A 4 3.655 2.384 1.963 1.00 1.20 C ATOM 65 O PRO A 4 4.372 2.861 2.840 1.00 1.69 O ATOM 66 CB PRO A 4 2.771 0.681 3.584 1.00 2.47 C ATOM 67 CG PRO A 4 3.113 -0.758 3.747 1.00 2.67 C ATOM 68 CD PRO A 4 4.230 -1.028 2.780 1.00 1.97 C ATOM 0 HA PRO A 4 2.151 1.005 1.489 1.00 1.55 H new ATOM 0 HB2 PRO A 4 3.377 1.307 4.239 1.00 2.47 H new ATOM 0 HB3 PRO A 4 1.728 0.870 3.838 1.00 2.47 H new ATOM 0 HG2 PRO A 4 3.422 -0.973 4.770 1.00 2.67 H new ATOM 0 HG3 PRO A 4 2.251 -1.391 3.535 1.00 2.67 H new ATOM 0 HD2 PRO A 4 5.206 -0.861 3.235 1.00 1.97 H new ATOM 0 HD3 PRO A 4 4.216 -2.059 2.425 1.00 1.97 H new ATOM 76 N SER A 5 3.383 3.012 0.830 1.00 0.70 N ATOM 77 CA SER A 5 3.813 4.373 0.561 1.00 1.12 C ATOM 78 C SER A 5 2.860 4.998 -0.446 1.00 0.92 C ATOM 79 O SER A 5 2.441 4.336 -1.399 1.00 1.52 O ATOM 80 CB SER A 5 5.248 4.387 0.026 1.00 1.85 C ATOM 81 OG SER A 5 6.146 3.834 0.975 1.00 2.58 O ATOM 0 H SER A 5 2.855 2.588 0.067 1.00 0.70 H new ATOM 0 HA SER A 5 3.797 4.951 1.485 1.00 1.12 H new ATOM 0 HB2 SER A 5 5.300 3.820 -0.903 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.544 5.410 -0.208 1.00 1.85 H new ATOM 0 HG SER A 5 7.056 3.851 0.613 1.00 2.58 H new ATOM 87 N GLY A 6 2.505 6.253 -0.225 1.00 0.53 N ATOM 88 CA GLY A 6 1.521 6.903 -1.067 1.00 0.54 C ATOM 89 C GLY A 6 0.114 6.479 -0.699 1.00 0.40 C ATOM 90 O GLY A 6 -0.072 5.740 0.268 1.00 0.40 O ATOM 0 H GLY A 6 2.881 6.835 0.523 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.614 7.985 -0.970 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.715 6.659 -2.111 1.00 0.54 H new ATOM 94 N PRO A 7 -0.900 6.936 -1.434 1.00 0.49 N ATOM 95 CA PRO A 7 -2.282 6.561 -1.172 1.00 0.53 C ATOM 96 C PRO A 7 -2.657 5.234 -1.809 1.00 0.57 C ATOM 97 O PRO A 7 -2.160 4.875 -2.880 1.00 0.78 O ATOM 98 CB PRO A 7 -3.072 7.706 -1.794 1.00 0.79 C ATOM 99 CG PRO A 7 -2.225 8.179 -2.929 1.00 0.90 C ATOM 100 CD PRO A 7 -0.791 7.871 -2.568 1.00 0.71 C ATOM 0 HA PRO A 7 -2.476 6.418 -0.109 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.049 7.370 -2.142 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.248 8.504 -1.072 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -2.506 7.677 -3.855 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -2.361 9.248 -3.092 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.257 7.422 -3.405 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.247 8.774 -2.290 1.00 0.71 H new ATOM 108 N ASN A 8 -3.547 4.526 -1.127 1.00 0.65 N ATOM 109 CA ASN A 8 -3.961 3.182 -1.511 1.00 0.83 C ATOM 110 C ASN A 8 -2.751 2.294 -1.795 1.00 0.79 C ATOM 111 O ASN A 8 -2.606 1.775 -2.903 1.00 1.02 O ATOM 112 CB ASN A 8 -4.877 3.213 -2.735 1.00 1.11 C ATOM 113 CG ASN A 8 -6.087 4.118 -2.560 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.573 4.244 -1.335 1.00 2.65 O flip ATOM 115 ND2 ASN A 8 -6.581 4.699 -3.525 1.00 2.25 N flip ATOM 0 H ASN A 8 -4.006 4.871 -0.284 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.515 2.763 -0.671 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.304 3.547 -3.600 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -5.218 2.200 -2.950 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -6.179 4.577 -4.454 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -7.393 5.303 -3.396 1.00 2.25 H new ATOM 122 N PRO A 9 -1.853 2.129 -0.808 1.00 0.71 N ATOM 123 CA PRO A 9 -0.662 1.284 -0.954 1.00 0.86 C ATOM 124 C PRO A 9 -0.994 -0.214 -1.036 1.00 0.96 C ATOM 125 O PRO A 9 -1.987 -0.615 -1.644 1.00 1.99 O ATOM 126 CB PRO A 9 0.159 1.575 0.309 1.00 0.94 C ATOM 127 CG PRO A 9 -0.471 2.760 0.955 1.00 0.91 C ATOM 128 CD PRO A 9 -1.903 2.779 0.512 1.00 0.73 C ATOM 0 HA PRO A 9 -0.136 1.508 -1.882 1.00 0.86 H new ATOM 0 HB2 PRO A 9 0.154 0.717 0.982 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.200 1.777 0.058 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.402 2.692 2.041 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.038 3.678 0.661 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.546 2.236 1.204 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.291 3.795 0.446 1.00 0.73 H new ATOM 136 N LEU A 10 -0.123 -1.031 -0.440 1.00 0.60 N ATOM 137 CA LEU A 10 -0.276 -2.486 -0.426 1.00 0.59 C ATOM 138 C LEU A 10 -1.680 -2.891 0.021 1.00 0.53 C ATOM 139 O LEU A 10 -2.331 -3.722 -0.616 1.00 0.85 O ATOM 140 CB LEU A 10 0.790 -3.099 0.501 1.00 0.85 C ATOM 141 CG LEU A 10 1.013 -4.615 0.380 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.363 -4.990 0.972 1.00 1.94 C ATOM 143 CD2 LEU A 10 -0.087 -5.397 1.085 1.00 1.97 C ATOM 0 H LEU A 10 0.710 -0.701 0.047 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.136 -2.865 -1.438 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.739 -2.598 0.308 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.515 -2.876 1.532 1.00 0.85 H new ATOM 0 HG LEU A 10 0.990 -4.872 -0.679 1.00 1.22 H new ATOM 0 HD11 LEU A 10 2.513 -6.066 0.882 1.00 1.94 H new ATOM 0 HD12 LEU A 10 3.154 -4.467 0.434 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.390 -4.706 2.024 1.00 1.94 H new ATOM 0 HD21 LEU A 10 0.102 -6.465 0.980 1.00 1.97 H new ATOM 0 HD22 LEU A 10 -0.100 -5.133 2.143 1.00 1.97 H new ATOM 0 HD23 LEU A 10 -1.051 -5.153 0.638 1.00 1.97 H new ATOM 155 N HIS A 11 -2.152 -2.282 1.098 1.00 0.78 N ATOM 156 CA HIS A 11 -3.446 -2.630 1.660 1.00 1.07 C ATOM 157 C HIS A 11 -4.552 -1.795 1.013 1.00 1.13 C ATOM 158 O HIS A 11 -5.079 -0.864 1.619 1.00 1.78 O ATOM 159 CB HIS A 11 -3.431 -2.429 3.179 1.00 1.65 C ATOM 160 CG HIS A 11 -4.595 -3.049 3.890 1.00 2.27 C ATOM 161 ND1 HIS A 11 -4.573 -4.334 4.383 1.00 2.69 N ATOM 162 CD2 HIS A 11 -5.813 -2.549 4.207 1.00 3.00 C ATOM 163 CE1 HIS A 11 -5.723 -4.598 4.969 1.00 3.39 C ATOM 164 NE2 HIS A 11 -6.495 -3.531 4.879 1.00 3.63 N ATOM 0 H HIS A 11 -1.658 -1.544 1.600 1.00 0.78 H new ATOM 0 HA HIS A 11 -3.649 -3.681 1.452 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -2.509 -2.848 3.581 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -3.416 -1.360 3.393 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -6.179 -1.560 3.974 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -5.989 -5.531 5.443 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -7.442 -3.450 5.248 1.00 3.63 H new ATOM 173 N ASN A 12 -4.875 -2.126 -0.228 1.00 1.22 N ATOM 174 CA ASN A 12 -5.972 -1.484 -0.940 1.00 1.61 C ATOM 175 C ASN A 12 -6.573 -2.458 -1.938 1.00 2.36 C ATOM 176 O ASN A 12 -5.938 -2.700 -2.985 1.00 2.92 O ATOM 177 CB ASN A 12 -5.510 -0.212 -1.662 1.00 1.56 C ATOM 178 CG ASN A 12 -6.629 0.437 -2.452 1.00 2.33 C ATOM 179 OD1 ASN A 12 -6.728 0.272 -3.668 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.486 1.175 -1.762 1.00 2.95 N ATOM 181 OXT ASN A 12 -7.665 -3.000 -1.664 1.00 2.95 O ATOM 0 H ASN A 12 -4.389 -2.842 -0.768 1.00 1.22 H new ATOM 0 HA ASN A 12 -6.726 -1.195 -0.208 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -5.124 0.499 -0.931 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -4.687 -0.456 -2.334 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -8.264 1.632 -2.238 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -7.368 1.286 -0.755 1.00 2.95 H new