USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 77 ASN : amide:sc= -6.24! K(o=-18!,f=-5.4) USER MOD Set 1.2: A 81 GLN : amide:sc= -11.3! K(o=-18!,f=-5.4) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 82 GLN : amide:sc= -1.54! K(o=-1.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 61 N VAL A 72 1.346 -2.255 -3.385 1.00 0.00 N ATOM 62 CA VAL A 72 0.223 -1.308 -3.577 1.00 0.00 C ATOM 63 C VAL A 72 0.726 -0.018 -4.235 1.00 0.00 C ATOM 64 O VAL A 72 -0.023 0.685 -4.881 1.00 0.00 O ATOM 65 CB VAL A 72 -0.365 -0.988 -2.208 1.00 0.00 C ATOM 66 CG1 VAL A 72 -0.880 -2.273 -1.557 1.00 0.00 C ATOM 67 CG2 VAL A 72 0.725 -0.377 -1.325 1.00 0.00 C ATOM 0 HA VAL A 72 -0.533 -1.753 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 72 -1.189 -0.284 -2.321 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -1.300 -2.042 -0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -1.651 -2.716 -2.187 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -0.056 -2.978 -1.441 1.00 0.00 H new ATOM 0 HG21 VAL A 72 0.311 -0.146 -0.344 1.00 0.00 H new ATOM 0 HG22 VAL A 72 1.545 -1.087 -1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 72 1.097 0.538 -1.787 1.00 0.00 H new ATOM 77 N GLY A 73 1.984 0.301 -4.067 1.00 0.00 N ATOM 78 CA GLY A 73 2.538 1.554 -4.674 1.00 0.00 C ATOM 79 C GLY A 73 2.024 1.725 -6.105 1.00 0.00 C ATOM 80 O GLY A 73 2.074 2.800 -6.665 1.00 0.00 O ATOM 0 H GLY A 73 2.655 -0.253 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 73 2.250 2.416 -4.072 1.00 0.00 H new ATOM 0 HA3 GLY A 73 3.627 1.515 -4.674 1.00 0.00 H new ATOM 84 N GLY A 74 1.524 0.678 -6.699 1.00 0.00 N ATOM 85 CA GLY A 74 1.002 0.792 -8.088 1.00 0.00 C ATOM 86 C GLY A 74 -0.379 1.451 -8.064 1.00 0.00 C ATOM 87 O GLY A 74 -0.629 2.423 -8.752 1.00 0.00 O ATOM 0 H GLY A 74 1.454 -0.251 -6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 74 1.687 1.381 -8.698 1.00 0.00 H new ATOM 0 HA3 GLY A 74 0.937 -0.195 -8.545 1.00 0.00 H new ATOM 91 N GLN A 75 -1.280 0.934 -7.273 1.00 0.00 N ATOM 92 CA GLN A 75 -2.636 1.531 -7.207 1.00 0.00 C ATOM 93 C GLN A 75 -2.555 2.854 -6.456 1.00 0.00 C ATOM 94 O GLN A 75 -3.224 3.813 -6.786 1.00 0.00 O ATOM 95 CB GLN A 75 -3.577 0.570 -6.478 1.00 0.00 C ATOM 96 CG GLN A 75 -3.954 -0.587 -7.413 1.00 0.00 C ATOM 97 CD GLN A 75 -4.454 -1.774 -6.587 1.00 0.00 C ATOM 98 OE1 GLN A 75 -5.644 -1.955 -6.421 1.00 0.00 O ATOM 99 NE2 GLN A 75 -3.588 -2.593 -6.055 1.00 0.00 N ATOM 0 H GLN A 75 -1.132 0.124 -6.671 1.00 0.00 H new ATOM 0 HA GLN A 75 -3.019 1.707 -8.212 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -3.095 0.183 -5.580 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.474 1.098 -6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -4.727 -0.266 -8.111 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.090 -0.883 -8.008 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -2.589 -2.440 -6.195 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -3.910 -3.386 -5.500 1.00 0.00 H new ATOM 108 N VAL A 76 -1.724 2.917 -5.457 1.00 0.00 N ATOM 109 CA VAL A 76 -1.577 4.181 -4.695 1.00 0.00 C ATOM 110 C VAL A 76 -0.979 5.228 -5.633 1.00 0.00 C ATOM 111 O VAL A 76 -1.524 6.301 -5.813 1.00 0.00 O ATOM 112 CB VAL A 76 -0.647 3.956 -3.501 1.00 0.00 C ATOM 113 CG1 VAL A 76 -0.661 5.194 -2.604 1.00 0.00 C ATOM 114 CG2 VAL A 76 -1.127 2.742 -2.699 1.00 0.00 C ATOM 0 H VAL A 76 -1.140 2.145 -5.136 1.00 0.00 H new ATOM 0 HA VAL A 76 -2.544 4.518 -4.322 1.00 0.00 H new ATOM 0 HB VAL A 76 0.366 3.777 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 76 0.001 5.034 -1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -0.319 6.059 -3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -1.675 5.372 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -0.464 2.582 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -2.141 2.921 -2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -1.118 1.858 -3.337 1.00 0.00 H new ATOM 124 N ASN A 77 0.131 4.915 -6.252 1.00 0.00 N ATOM 125 CA ASN A 77 0.749 5.886 -7.197 1.00 0.00 C ATOM 126 C ASN A 77 -0.314 6.335 -8.202 1.00 0.00 C ATOM 127 O ASN A 77 -0.302 7.447 -8.679 1.00 0.00 O ATOM 128 CB ASN A 77 1.910 5.218 -7.938 1.00 0.00 C ATOM 129 CG ASN A 77 2.433 6.159 -9.029 1.00 0.00 C ATOM 130 OD1 ASN A 77 2.916 5.712 -10.050 1.00 0.00 O ATOM 131 ND2 ASN A 77 2.356 7.451 -8.854 1.00 0.00 N ATOM 0 H ASN A 77 0.632 4.033 -6.143 1.00 0.00 H new ATOM 0 HA ASN A 77 1.130 6.748 -6.648 1.00 0.00 H new ATOM 0 HB2 ASN A 77 2.710 4.976 -7.238 1.00 0.00 H new ATOM 0 HB3 ASN A 77 1.579 4.279 -8.382 1.00 0.00 H new ATOM 0 HD21 ASN A 77 2.701 8.085 -9.575 1.00 0.00 H new ATOM 0 HD22 ASN A 77 1.950 7.826 -7.997 1.00 0.00 H new ATOM 138 N LEU A 78 -1.245 5.480 -8.520 1.00 0.00 N ATOM 139 CA LEU A 78 -2.316 5.871 -9.482 1.00 0.00 C ATOM 140 C LEU A 78 -3.261 6.860 -8.777 1.00 0.00 C ATOM 141 O LEU A 78 -3.618 7.896 -9.311 1.00 0.00 O ATOM 142 CB LEU A 78 -3.091 4.599 -9.910 1.00 0.00 C ATOM 143 CG LEU A 78 -2.738 4.189 -11.348 1.00 0.00 C ATOM 144 CD1 LEU A 78 -1.270 3.756 -11.433 1.00 0.00 C ATOM 145 CD2 LEU A 78 -3.634 3.019 -11.765 1.00 0.00 C ATOM 0 H LEU A 78 -1.312 4.529 -8.157 1.00 0.00 H new ATOM 0 HA LEU A 78 -1.891 6.343 -10.368 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -2.857 3.781 -9.228 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -4.163 4.781 -9.834 1.00 0.00 H new ATOM 0 HG LEU A 78 -2.894 5.040 -12.012 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.034 3.468 -12.458 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.628 4.584 -11.132 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.102 2.907 -10.770 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -3.391 2.720 -12.785 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -3.470 2.178 -11.092 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.679 3.325 -11.716 1.00 0.00 H new ATOM 157 N LEU A 79 -3.673 6.529 -7.583 1.00 0.00 N ATOM 158 CA LEU A 79 -4.602 7.415 -6.826 1.00 0.00 C ATOM 159 C LEU A 79 -4.078 8.860 -6.825 1.00 0.00 C ATOM 160 O LEU A 79 -4.817 9.788 -7.084 1.00 0.00 O ATOM 161 CB LEU A 79 -4.727 6.887 -5.371 1.00 0.00 C ATOM 162 CG LEU A 79 -6.155 6.395 -5.078 1.00 0.00 C ATOM 163 CD1 LEU A 79 -6.408 5.077 -5.814 1.00 0.00 C ATOM 164 CD2 LEU A 79 -6.312 6.171 -3.573 1.00 0.00 C ATOM 0 H LEU A 79 -3.403 5.675 -7.096 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.582 7.409 -7.303 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.020 6.072 -5.215 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -4.461 7.678 -4.670 1.00 0.00 H new ATOM 0 HG LEU A 79 -6.872 7.142 -5.418 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -7.420 4.732 -5.604 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -6.292 5.231 -6.887 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -5.692 4.328 -5.476 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -7.323 5.822 -3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.592 5.423 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.133 7.108 -3.045 1.00 0.00 H new ATOM 176 N ILE A 80 -2.824 9.069 -6.518 1.00 0.00 N ATOM 177 CA ILE A 80 -2.313 10.466 -6.491 1.00 0.00 C ATOM 178 C ILE A 80 -2.184 10.999 -7.921 1.00 0.00 C ATOM 179 O ILE A 80 -2.570 12.115 -8.197 1.00 0.00 O ATOM 180 CB ILE A 80 -0.969 10.531 -5.742 1.00 0.00 C ATOM 181 CG1 ILE A 80 -0.281 11.909 -5.985 1.00 0.00 C ATOM 182 CG2 ILE A 80 -0.070 9.372 -6.180 1.00 0.00 C ATOM 183 CD1 ILE A 80 0.741 11.846 -7.135 1.00 0.00 C ATOM 0 H ILE A 80 -2.144 8.344 -6.289 1.00 0.00 H new ATOM 0 HA ILE A 80 -3.020 11.099 -5.954 1.00 0.00 H new ATOM 0 HB ILE A 80 -1.149 10.434 -4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -1.039 12.658 -6.214 1.00 0.00 H new ATOM 0 HG13 ILE A 80 0.220 12.231 -5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 80 0.879 9.425 -5.646 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -0.561 8.425 -5.954 1.00 0.00 H new ATOM 0 HG23 ILE A 80 0.113 9.439 -7.252 1.00 0.00 H new ATOM 0 HD11 ILE A 80 1.197 12.827 -7.271 1.00 0.00 H new ATOM 0 HD12 ILE A 80 1.514 11.116 -6.895 1.00 0.00 H new ATOM 0 HD13 ILE A 80 0.236 11.550 -8.055 1.00 0.00 H new ATOM 195 N GLN A 81 -1.661 10.222 -8.840 1.00 0.00 N ATOM 196 CA GLN A 81 -1.538 10.710 -10.243 1.00 0.00 C ATOM 197 C GLN A 81 -2.877 11.336 -10.663 1.00 0.00 C ATOM 198 O GLN A 81 -2.933 12.186 -11.527 1.00 0.00 O ATOM 199 CB GLN A 81 -1.191 9.510 -11.157 1.00 0.00 C ATOM 200 CG GLN A 81 0.235 9.640 -11.704 1.00 0.00 C ATOM 201 CD GLN A 81 1.232 9.805 -10.556 1.00 0.00 C ATOM 202 OE1 GLN A 81 2.317 10.316 -10.749 1.00 0.00 O ATOM 203 NE2 GLN A 81 0.908 9.398 -9.364 1.00 0.00 N ATOM 0 H GLN A 81 -1.317 9.276 -8.677 1.00 0.00 H new ATOM 0 HA GLN A 81 -0.751 11.460 -10.327 1.00 0.00 H new ATOM 0 HB2 GLN A 81 -1.288 8.580 -10.597 1.00 0.00 H new ATOM 0 HB3 GLN A 81 -1.900 9.459 -11.984 1.00 0.00 H new ATOM 0 HG2 GLN A 81 0.489 8.757 -12.290 1.00 0.00 H new ATOM 0 HG3 GLN A 81 0.298 10.497 -12.375 1.00 0.00 H new ATOM 0 HE21 GLN A 81 -0.003 8.969 -9.202 1.00 0.00 H new ATOM 0 HE22 GLN A 81 1.565 9.508 -8.591 1.00 0.00 H new ATOM 212 N GLN A 82 -3.948 10.915 -10.042 1.00 0.00 N ATOM 213 CA GLN A 82 -5.294 11.476 -10.375 1.00 0.00 C ATOM 214 C GLN A 82 -5.633 12.600 -9.397 1.00 0.00 C ATOM 215 O GLN A 82 -6.319 13.545 -9.733 1.00 0.00 O ATOM 216 CB GLN A 82 -6.347 10.366 -10.237 1.00 0.00 C ATOM 217 CG GLN A 82 -6.430 9.564 -11.529 1.00 0.00 C ATOM 218 CD GLN A 82 -7.447 8.434 -11.355 1.00 0.00 C ATOM 219 OE1 GLN A 82 -7.735 7.710 -12.287 1.00 0.00 O ATOM 220 NE2 GLN A 82 -8.006 8.254 -10.188 1.00 0.00 N ATOM 0 H GLN A 82 -3.949 10.202 -9.313 1.00 0.00 H new ATOM 0 HA GLN A 82 -5.286 11.863 -11.394 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -6.088 9.709 -9.407 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -7.319 10.802 -10.007 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -6.725 10.211 -12.355 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -5.452 9.154 -11.780 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.763 8.863 -9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -8.686 7.504 -10.058 1.00 0.00 H new