USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 2.004 -14.359 -15.666 1.00 0.00 N ATOM 60 CA GLU A 5 3.144 -13.567 -15.125 1.00 0.00 C ATOM 61 C GLU A 5 3.275 -12.258 -15.909 1.00 0.00 C ATOM 62 O GLU A 5 3.038 -11.186 -15.389 1.00 0.00 O ATOM 63 CB GLU A 5 4.437 -14.373 -15.256 1.00 0.00 C ATOM 64 CG GLU A 5 5.637 -13.465 -14.984 1.00 0.00 C ATOM 65 CD GLU A 5 6.693 -14.236 -14.191 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.505 -15.425 -13.993 1.00 0.00 O ATOM 67 OE2 GLU A 5 7.670 -13.624 -13.791 1.00 0.00 O ATOM 0 HA GLU A 5 2.963 -13.344 -14.074 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.431 -15.206 -14.553 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.511 -14.801 -16.256 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.060 -13.112 -15.925 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.320 -12.584 -14.426 1.00 0.00 H new ATOM 74 N ASN A 6 3.651 -12.337 -17.157 1.00 0.00 N ATOM 75 CA ASN A 6 3.796 -11.096 -17.970 1.00 0.00 C ATOM 76 C ASN A 6 2.420 -10.458 -18.174 1.00 0.00 C ATOM 77 O ASN A 6 2.304 -9.270 -18.399 1.00 0.00 O ATOM 78 CB ASN A 6 4.403 -11.447 -19.331 1.00 0.00 C ATOM 79 CG ASN A 6 5.927 -11.329 -19.258 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.607 -12.287 -18.948 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.495 -10.187 -19.534 1.00 0.00 N ATOM 0 H ASN A 6 3.864 -13.206 -17.648 1.00 0.00 H new ATOM 0 HA ASN A 6 4.449 -10.394 -17.451 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.120 -12.460 -19.617 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.013 -10.778 -20.098 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.510 -10.098 -19.490 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.924 -9.383 -19.794 1.00 0.00 H new ATOM 88 N TYR A 7 1.378 -11.239 -18.097 1.00 0.00 N ATOM 89 CA TYR A 7 0.009 -10.681 -18.287 1.00 0.00 C ATOM 90 C TYR A 7 -0.234 -9.557 -17.276 1.00 0.00 C ATOM 91 O TYR A 7 -0.369 -8.404 -17.636 1.00 0.00 O ATOM 92 CB TYR A 7 -1.024 -11.793 -18.077 1.00 0.00 C ATOM 93 CG TYR A 7 -2.402 -11.191 -17.943 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.904 -10.358 -18.950 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.176 -11.462 -16.809 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.182 -9.798 -18.823 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.453 -10.902 -16.683 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.956 -10.071 -17.690 1.00 0.00 C ATOM 99 OH TYR A 7 -6.214 -9.519 -17.565 1.00 0.00 O ATOM 0 H TYR A 7 1.415 -12.241 -17.910 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.084 -10.281 -19.297 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.000 -12.487 -18.917 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.779 -12.366 -17.183 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.306 -10.147 -19.824 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.788 -12.103 -16.031 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.570 -9.156 -19.600 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.050 -11.112 -15.808 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.617 -9.810 -16.720 1.00 0.00 H new ATOM 109 N GLU A 8 -0.294 -9.884 -16.014 1.00 0.00 N ATOM 110 CA GLU A 8 -0.533 -8.836 -14.982 1.00 0.00 C ATOM 111 C GLU A 8 0.642 -7.856 -14.971 1.00 0.00 C ATOM 112 O GLU A 8 0.468 -6.662 -14.829 1.00 0.00 O ATOM 113 CB GLU A 8 -0.662 -9.494 -13.607 1.00 0.00 C ATOM 114 CG GLU A 8 -2.142 -9.712 -13.281 1.00 0.00 C ATOM 115 CD GLU A 8 -2.407 -9.335 -11.822 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.461 -8.964 -11.146 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.549 -9.425 -11.406 1.00 0.00 O ATOM 0 H GLU A 8 -0.188 -10.832 -15.653 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.453 -8.299 -15.215 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.132 -10.447 -13.597 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.200 -8.865 -12.846 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.763 -9.108 -13.942 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.413 -10.754 -13.453 1.00 0.00 H new ATOM 124 N LEU A 9 1.841 -8.352 -15.116 1.00 0.00 N ATOM 125 CA LEU A 9 3.026 -7.450 -15.111 1.00 0.00 C ATOM 126 C LEU A 9 2.959 -6.505 -16.315 1.00 0.00 C ATOM 127 O LEU A 9 3.711 -5.556 -16.413 1.00 0.00 O ATOM 128 CB LEU A 9 4.304 -8.288 -15.193 1.00 0.00 C ATOM 129 CG LEU A 9 5.464 -7.513 -14.567 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.059 -8.324 -13.415 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.540 -7.265 -15.626 1.00 0.00 C ATOM 0 H LEU A 9 2.050 -9.343 -15.238 1.00 0.00 H new ATOM 0 HA LEU A 9 3.031 -6.865 -14.191 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.164 -9.236 -14.673 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.530 -8.525 -16.233 1.00 0.00 H new ATOM 0 HG LEU A 9 5.100 -6.558 -14.187 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.886 -7.771 -12.970 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.292 -8.501 -12.661 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.424 -9.279 -13.793 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.368 -6.713 -15.181 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.904 -8.220 -16.006 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.116 -6.686 -16.446 1.00 0.00 H new ATOM 143 N TYR A 10 2.067 -6.760 -17.232 1.00 0.00 N ATOM 144 CA TYR A 10 1.955 -5.880 -18.428 1.00 0.00 C ATOM 145 C TYR A 10 1.037 -4.696 -18.120 1.00 0.00 C ATOM 146 O TYR A 10 1.436 -3.551 -18.202 1.00 0.00 O ATOM 147 CB TYR A 10 1.373 -6.678 -19.596 1.00 0.00 C ATOM 148 CG TYR A 10 1.074 -5.742 -20.743 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.090 -4.937 -21.271 1.00 0.00 C ATOM 150 CD2 TYR A 10 -0.218 -5.677 -21.276 1.00 0.00 C ATOM 151 CE1 TYR A 10 1.815 -4.067 -22.333 1.00 0.00 C ATOM 152 CE2 TYR A 10 -0.495 -4.807 -22.338 1.00 0.00 C ATOM 153 CZ TYR A 10 0.523 -4.003 -22.867 1.00 0.00 C ATOM 154 OH TYR A 10 0.250 -3.145 -23.913 1.00 0.00 O ATOM 0 H TYR A 10 1.411 -7.540 -17.204 1.00 0.00 H new ATOM 0 HA TYR A 10 2.946 -5.510 -18.692 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.078 -7.446 -19.913 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.463 -7.190 -19.283 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.087 -4.987 -20.859 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.002 -6.298 -20.868 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.599 -3.446 -22.740 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.493 -4.756 -22.749 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.694 -3.225 -24.164 1.00 0.00 H new ATOM 164 N GLN A 11 -0.194 -4.962 -17.776 1.00 0.00 N ATOM 165 CA GLN A 11 -1.141 -3.850 -17.474 1.00 0.00 C ATOM 166 C GLN A 11 -0.561 -2.954 -16.377 1.00 0.00 C ATOM 167 O GLN A 11 -0.939 -1.807 -16.238 1.00 0.00 O ATOM 168 CB GLN A 11 -2.477 -4.431 -17.003 1.00 0.00 C ATOM 169 CG GLN A 11 -2.222 -5.677 -16.153 1.00 0.00 C ATOM 170 CD GLN A 11 -3.359 -5.847 -15.144 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.254 -6.643 -15.346 1.00 0.00 O ATOM 172 NE2 GLN A 11 -3.362 -5.125 -14.057 1.00 0.00 N ATOM 0 H GLN A 11 -0.585 -5.900 -17.691 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.296 -3.258 -18.376 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.024 -3.688 -16.423 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.098 -4.685 -17.862 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.153 -6.558 -16.791 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.269 -5.586 -15.632 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.611 -4.456 -13.887 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.116 -5.229 -13.378 1.00 0.00 H new ATOM 181 N VAL A 12 0.352 -3.462 -15.595 1.00 0.00 N ATOM 182 CA VAL A 12 0.947 -2.629 -14.510 1.00 0.00 C ATOM 183 C VAL A 12 2.160 -1.869 -15.050 1.00 0.00 C ATOM 184 O VAL A 12 2.467 -0.779 -14.608 1.00 0.00 O ATOM 185 CB VAL A 12 1.383 -3.532 -13.355 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.634 -4.314 -13.758 1.00 0.00 C ATOM 187 CG2 VAL A 12 1.694 -2.670 -12.129 1.00 0.00 C ATOM 0 H VAL A 12 0.711 -4.415 -15.659 1.00 0.00 H new ATOM 0 HA VAL A 12 0.204 -1.915 -14.154 1.00 0.00 H new ATOM 0 HB VAL A 12 0.581 -4.231 -13.118 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.943 -4.957 -12.933 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.414 -4.926 -14.633 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.438 -3.617 -13.996 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.005 -3.310 -11.304 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.496 -1.972 -12.369 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.803 -2.113 -11.840 1.00 0.00 H new ATOM 197 N GLU A 13 2.853 -2.433 -15.999 1.00 0.00 N ATOM 198 CA GLU A 13 4.047 -1.741 -16.562 1.00 0.00 C ATOM 199 C GLU A 13 3.609 -0.480 -17.311 1.00 0.00 C ATOM 200 O GLU A 13 4.335 0.490 -17.392 1.00 0.00 O ATOM 201 CB GLU A 13 4.773 -2.680 -17.526 1.00 0.00 C ATOM 202 CG GLU A 13 5.954 -1.945 -18.166 1.00 0.00 C ATOM 203 CD GLU A 13 7.092 -2.933 -18.423 1.00 0.00 C ATOM 204 OE1 GLU A 13 7.368 -3.733 -17.544 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.670 -2.874 -19.497 1.00 0.00 O ATOM 0 H GLU A 13 2.645 -3.343 -16.410 1.00 0.00 H new ATOM 0 HA GLU A 13 4.718 -1.462 -15.749 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.126 -3.563 -16.993 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.086 -3.027 -18.298 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.643 -1.481 -19.102 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.295 -1.144 -17.511 1.00 0.00 H new