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 Set 1.1: A 8 CYS SG : rot 180:sc= -0.715 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.76 K(o=-2.5,f=-1.5) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= -0.328 K(o=-0.33,f=-1.5) USER MOD Single : A 13 SER OG : rot 92:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.790 -0.382 2.503 1.00 0.00 N ATOM 40 CA ASN A 5 6.075 -1.808 2.448 1.00 0.00 C ATOM 41 C ASN A 5 5.004 -2.517 1.636 1.00 0.00 C ATOM 42 O ASN A 5 3.819 -2.386 1.922 1.00 0.00 O ATOM 43 CB ASN A 5 6.146 -2.398 3.858 1.00 0.00 C ATOM 44 CG ASN A 5 7.537 -2.308 4.452 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.456 -2.990 4.006 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.705 -1.457 5.453 1.00 0.00 N ATOM 0 HA ASN A 5 7.042 -1.953 1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.443 -1.873 4.505 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.833 -3.442 3.828 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.624 -1.350 5.883 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.915 -0.909 5.794 1.00 0.00 H new ATOM 53 N PRO A 6 5.404 -3.270 0.602 1.00 0.00 N ATOM 54 CA PRO A 6 4.468 -3.988 -0.270 1.00 0.00 C ATOM 55 C PRO A 6 3.550 -4.944 0.491 1.00 0.00 C ATOM 56 O PRO A 6 2.348 -4.995 0.232 1.00 0.00 O ATOM 57 CB PRO A 6 5.379 -4.768 -1.230 1.00 0.00 C ATOM 58 CG PRO A 6 6.734 -4.742 -0.603 1.00 0.00 C ATOM 59 CD PRO A 6 6.800 -3.467 0.184 1.00 0.00 C ATOM 0 HA PRO A 6 3.791 -3.297 -0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.027 -5.791 -1.361 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.395 -4.307 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.882 -5.607 0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.516 -4.773 -1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.470 -3.554 1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.162 -2.636 -0.421 1.00 0.00 H new ATOM 67 N VAL A 7 4.117 -5.694 1.429 1.00 0.00 N ATOM 68 CA VAL A 7 3.342 -6.644 2.220 1.00 0.00 C ATOM 69 C VAL A 7 2.329 -5.922 3.099 1.00 0.00 C ATOM 70 O VAL A 7 1.147 -6.264 3.114 1.00 0.00 O ATOM 71 CB VAL A 7 4.255 -7.514 3.113 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.433 -8.508 3.922 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.296 -8.235 2.271 1.00 0.00 C ATOM 0 H VAL A 7 5.110 -5.663 1.661 1.00 0.00 H new ATOM 0 HA VAL A 7 2.817 -7.290 1.516 1.00 0.00 H new ATOM 0 HB VAL A 7 4.774 -6.858 3.811 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.097 -9.109 4.543 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.732 -7.968 4.558 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.881 -9.160 3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.929 -8.843 2.917 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.796 -8.877 1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.910 -7.503 1.746 1.00 0.00 H new ATOM 83 N CYS A 8 2.805 -4.919 3.823 1.00 0.00 N ATOM 84 CA CYS A 8 1.947 -4.142 4.710 1.00 0.00 C ATOM 85 C CYS A 8 0.890 -3.398 3.900 1.00 0.00 C ATOM 86 O CYS A 8 -0.265 -3.301 4.308 1.00 0.00 O ATOM 87 CB CYS A 8 2.788 -3.160 5.527 1.00 0.00 C ATOM 88 SG CYS A 8 2.060 -2.688 7.132 1.00 0.00 S ATOM 0 H CYS A 8 3.781 -4.623 3.814 1.00 0.00 H new ATOM 0 HA CYS A 8 1.441 -4.820 5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.769 -3.602 5.704 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.946 -2.258 4.936 1.00 0.00 H new ATOM 0 HG CYS A 8 2.853 -1.857 7.741 1.00 0.00 H new ATOM 93 N HIS A 9 1.297 -2.883 2.744 1.00 0.00 N ATOM 94 CA HIS A 9 0.394 -2.154 1.857 1.00 0.00 C ATOM 95 C HIS A 9 -0.732 -3.059 1.384 1.00 0.00 C ATOM 96 O HIS A 9 -1.879 -2.639 1.304 1.00 0.00 O ATOM 97 CB HIS A 9 1.145 -1.625 0.632 1.00 0.00 C ATOM 98 CG HIS A 9 0.393 -0.573 -0.137 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.874 -0.768 -0.653 1.00 0.00 N ATOM 100 CD2 HIS A 9 0.740 0.690 -0.479 1.00 0.00 C ATOM 101 CE1 HIS A 9 -1.268 0.326 -1.277 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.309 1.226 -1.186 1.00 0.00 N ATOM 0 H HIS A 9 2.253 -2.957 2.397 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.017 -1.317 2.421 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.101 -1.212 0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.367 -2.459 -0.034 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.420 -1.625 -0.565 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.670 1.185 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.215 0.461 -1.777 1.00 0.00 H new ATOM 111 N LEU A 10 -0.380 -4.290 1.048 1.00 0.00 N ATOM 112 CA LEU A 10 -1.349 -5.264 0.560 1.00 0.00 C ATOM 113 C LEU A 10 -2.368 -5.589 1.650 1.00 0.00 C ATOM 114 O LEU A 10 -3.577 -5.521 1.424 1.00 0.00 O ATOM 115 CB LEU A 10 -0.618 -6.536 0.096 1.00 0.00 C ATOM 116 CG LEU A 10 -1.405 -7.478 -0.832 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.434 -8.290 -0.059 1.00 0.00 C ATOM 118 CD2 LEU A 10 -2.077 -6.692 -1.948 1.00 0.00 C ATOM 0 H LEU A 10 0.576 -4.642 1.104 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.886 -4.842 -0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.296 -6.237 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.318 -7.099 0.980 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.694 -8.176 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.971 -8.944 -0.745 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.929 -8.892 0.696 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.139 -7.616 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.628 -7.376 -2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.765 -5.965 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.319 -6.172 -2.534 1.00 0.00 H new ATOM 130 N GLU A 11 -1.869 -5.931 2.832 1.00 0.00 N ATOM 131 CA GLU A 11 -2.729 -6.263 3.962 1.00 0.00 C ATOM 132 C GLU A 11 -3.576 -5.061 4.367 1.00 0.00 C ATOM 133 O GLU A 11 -4.786 -5.161 4.565 1.00 0.00 O ATOM 134 CB GLU A 11 -1.877 -6.698 5.158 1.00 0.00 C ATOM 135 CG GLU A 11 -2.695 -7.162 6.353 1.00 0.00 C ATOM 136 CD GLU A 11 -1.937 -7.048 7.660 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.749 -6.658 7.633 1.00 0.00 O ATOM 138 OE2 GLU A 11 -2.537 -7.304 8.720 1.00 0.00 O ATOM 0 H GLU A 11 -0.871 -5.986 3.033 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.387 -7.078 3.660 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.214 -7.506 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.243 -5.866 5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.608 -6.570 6.415 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.996 -8.199 6.202 1.00 0.00 H new ATOM 145 N HIS A 12 -2.915 -3.930 4.507 1.00 0.00 N ATOM 146 CA HIS A 12 -3.565 -2.697 4.915 1.00 0.00 C ATOM 147 C HIS A 12 -3.837 -1.797 3.717 1.00 0.00 C ATOM 148 O HIS A 12 -3.502 -0.611 3.726 1.00 0.00 O ATOM 149 CB HIS A 12 -2.691 -1.983 5.948 1.00 0.00 C ATOM 150 CG HIS A 12 -2.367 -2.845 7.132 1.00 0.00 C ATOM 151 ND1 HIS A 12 -3.279 -3.152 8.112 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.237 -3.514 7.452 1.00 0.00 C ATOM 153 CE1 HIS A 12 -2.722 -3.971 8.986 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.481 -4.213 8.610 1.00 0.00 N ATOM 0 H HIS A 12 -1.913 -3.838 4.342 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.529 -2.936 5.365 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.764 -1.663 5.473 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.202 -1.083 6.289 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.310 -3.502 6.898 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.203 -4.376 9.864 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.816 -4.816 9.095 1.00 0.00 H new ATOM 163 N SER A 13 -4.450 -2.368 2.687 1.00 0.00 N ATOM 164 CA SER A 13 -4.775 -1.624 1.474 1.00 0.00 C ATOM 165 C SER A 13 -5.760 -0.496 1.766 1.00 0.00 C ATOM 166 O SER A 13 -5.831 0.480 1.031 1.00 0.00 O ATOM 167 CB SER A 13 -5.343 -2.557 0.403 1.00 0.00 C ATOM 168 OG SER A 13 -4.344 -3.432 -0.093 1.00 0.00 O ATOM 0 H SER A 13 -4.733 -3.348 2.667 1.00 0.00 H new ATOM 0 HA SER A 13 -3.852 -1.182 1.099 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.165 -3.138 0.821 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.754 -1.967 -0.417 1.00 0.00 H new ATOM 0 HG SER A 13 -4.348 -4.262 0.428 1.00 0.00 H new