USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 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 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0566 X(o=-0.057,f=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.214 F(o=-1.7,f=-0.21) USER MOD Single : A 13 SER OG : rot -96:sc= 0.956 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.976 -0.582 2.421 1.00 0.00 N ATOM 40 CA ASN A 5 6.309 -1.987 2.250 1.00 0.00 C ATOM 41 C ASN A 5 5.179 -2.686 1.511 1.00 0.00 C ATOM 42 O ASN A 5 4.016 -2.544 1.882 1.00 0.00 O ATOM 43 CB ASN A 5 6.543 -2.657 3.608 1.00 0.00 C ATOM 44 CG ASN A 5 7.909 -2.347 4.183 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.931 -2.727 3.618 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.937 -1.655 5.310 1.00 0.00 N ATOM 0 HA ASN A 5 7.228 -2.065 1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.775 -2.328 4.308 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.435 -3.736 3.500 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.831 -1.418 5.741 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.065 -1.358 5.748 1.00 0.00 H new ATOM 53 N PRO A 6 5.500 -3.434 0.446 1.00 0.00 N ATOM 54 CA PRO A 6 4.503 -4.140 -0.371 1.00 0.00 C ATOM 55 C PRO A 6 3.566 -5.032 0.445 1.00 0.00 C ATOM 56 O PRO A 6 2.355 -5.030 0.226 1.00 0.00 O ATOM 57 CB PRO A 6 5.349 -4.991 -1.332 1.00 0.00 C ATOM 58 CG PRO A 6 6.744 -4.936 -0.803 1.00 0.00 C ATOM 59 CD PRO A 6 6.860 -3.632 -0.071 1.00 0.00 C ATOM 0 HA PRO A 6 3.840 -3.434 -0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.985 -6.018 -1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.300 -4.599 -2.348 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.942 -5.776 -0.137 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.471 -4.994 -1.613 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.596 -3.682 0.732 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.164 -2.821 -0.733 1.00 0.00 H new ATOM 67 N VAL A 7 4.129 -5.790 1.380 1.00 0.00 N ATOM 68 CA VAL A 7 3.338 -6.688 2.215 1.00 0.00 C ATOM 69 C VAL A 7 2.365 -5.909 3.092 1.00 0.00 C ATOM 70 O VAL A 7 1.174 -6.213 3.142 1.00 0.00 O ATOM 71 CB VAL A 7 4.243 -7.557 3.115 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.410 -8.478 3.996 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.221 -8.360 2.271 1.00 0.00 C ATOM 0 H VAL A 7 5.129 -5.801 1.579 1.00 0.00 H new ATOM 0 HA VAL A 7 2.776 -7.335 1.542 1.00 0.00 H new ATOM 0 HB VAL A 7 4.813 -6.894 3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.071 -9.080 4.620 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.755 -7.880 4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.807 -9.134 3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.851 -8.966 2.922 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.668 -9.010 1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.846 -7.680 1.693 1.00 0.00 H new ATOM 83 N CYS A 8 2.880 -4.902 3.776 1.00 0.00 N ATOM 84 CA CYS A 8 2.062 -4.080 4.657 1.00 0.00 C ATOM 85 C CYS A 8 1.041 -3.282 3.850 1.00 0.00 C ATOM 86 O CYS A 8 -0.086 -3.084 4.290 1.00 0.00 O ATOM 87 CB CYS A 8 2.941 -3.138 5.472 1.00 0.00 C ATOM 88 SG CYS A 8 2.266 -2.694 7.109 1.00 0.00 S ATOM 0 H CYS A 8 3.863 -4.632 3.739 1.00 0.00 H new ATOM 0 HA CYS A 8 1.526 -4.738 5.341 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.918 -3.602 5.610 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.100 -2.224 4.899 1.00 0.00 H new ATOM 0 HG CYS A 8 3.091 -1.894 7.716 1.00 0.00 H new ATOM 93 N HIS A 9 1.450 -2.828 2.669 1.00 0.00 N ATOM 94 CA HIS A 9 0.576 -2.051 1.790 1.00 0.00 C ATOM 95 C HIS A 9 -0.617 -2.889 1.355 1.00 0.00 C ATOM 96 O HIS A 9 -1.743 -2.404 1.316 1.00 0.00 O ATOM 97 CB HIS A 9 1.342 -1.573 0.554 1.00 0.00 C ATOM 98 CG HIS A 9 0.670 -0.454 -0.196 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.270 0.214 -1.242 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.558 0.106 -0.053 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.443 1.132 -1.710 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.675 1.088 -1.008 1.00 0.00 N ATOM 0 H HIS A 9 2.386 -2.985 2.295 1.00 0.00 H new ATOM 0 HA HIS A 9 0.222 -1.183 2.346 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.335 -1.244 0.861 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.480 -2.417 -0.122 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.305 -0.169 0.676 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.647 1.806 -2.529 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.490 1.684 -1.151 1.00 0.00 H new ATOM 111 N LEU A 10 -0.354 -4.145 1.026 1.00 0.00 N ATOM 112 CA LEU A 10 -1.402 -5.062 0.593 1.00 0.00 C ATOM 113 C LEU A 10 -2.392 -5.304 1.729 1.00 0.00 C ATOM 114 O LEU A 10 -3.606 -5.232 1.538 1.00 0.00 O ATOM 115 CB LEU A 10 -0.789 -6.390 0.134 1.00 0.00 C ATOM 116 CG LEU A 10 -1.786 -7.431 -0.381 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.482 -6.931 -1.637 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.082 -8.753 -0.648 1.00 0.00 C ATOM 0 H LEU A 10 0.580 -4.555 1.050 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.934 -4.614 -0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.066 -6.183 -0.655 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.236 -6.823 0.968 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.543 -7.592 0.386 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.187 -7.685 -1.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.019 -6.009 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.740 -6.740 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.805 -9.483 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.304 -8.606 -1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.632 -9.119 0.275 1.00 0.00 H new ATOM 130 N GLU A 11 -1.854 -5.576 2.910 1.00 0.00 N ATOM 131 CA GLU A 11 -2.662 -5.822 4.098 1.00 0.00 C ATOM 132 C GLU A 11 -3.432 -4.561 4.493 1.00 0.00 C ATOM 133 O GLU A 11 -4.641 -4.587 4.708 1.00 0.00 O ATOM 134 CB GLU A 11 -1.750 -6.271 5.244 1.00 0.00 C ATOM 135 CG GLU A 11 -2.475 -6.581 6.544 1.00 0.00 C ATOM 136 CD GLU A 11 -3.419 -7.758 6.423 1.00 0.00 C ATOM 137 OE1 GLU A 11 -2.958 -8.845 6.022 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.611 -7.594 6.746 1.00 0.00 O ATOM 0 H GLU A 11 -0.849 -5.632 3.072 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.387 -6.607 3.883 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.202 -7.159 4.928 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.013 -5.491 5.431 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.742 -6.788 7.323 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.036 -5.702 6.860 1.00 0.00 H new ATOM 145 N HIS A 12 -2.718 -3.449 4.575 1.00 0.00 N ATOM 146 CA HIS A 12 -3.323 -2.171 4.940 1.00 0.00 C ATOM 147 C HIS A 12 -3.716 -1.396 3.688 1.00 0.00 C ATOM 148 O HIS A 12 -3.501 -0.184 3.596 1.00 0.00 O ATOM 149 CB HIS A 12 -2.365 -1.324 5.798 1.00 0.00 C ATOM 150 CG HIS A 12 -1.866 -2.002 7.046 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.684 -3.311 7.339 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.454 -1.306 8.164 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.179 -3.381 8.613 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -1.049 -2.159 9.087 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.715 -3.403 4.394 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.215 -2.381 5.530 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.507 -1.041 5.188 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.873 -0.402 6.081 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.462 -0.231 8.268 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.929 -4.290 9.141 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.695 -1.913 10.011 1.00 0.00 H new ATOM 163 N SER A 13 -4.283 -2.105 2.726 1.00 0.00 N ATOM 164 CA SER A 13 -4.702 -1.507 1.467 1.00 0.00 C ATOM 165 C SER A 13 -5.852 -0.533 1.672 1.00 0.00 C ATOM 166 O SER A 13 -5.931 0.494 1.007 1.00 0.00 O ATOM 167 CB SER A 13 -5.103 -2.606 0.489 1.00 0.00 C ATOM 168 OG SER A 13 -5.850 -3.617 1.144 1.00 0.00 O ATOM 0 H SER A 13 -4.466 -3.106 2.794 1.00 0.00 H new ATOM 0 HA SER A 13 -3.864 -0.944 1.056 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.693 -2.179 -0.322 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.211 -3.041 0.039 1.00 0.00 H new ATOM 0 HG SER A 13 -5.253 -4.350 1.401 1.00 0.00 H new