USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 9 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 15 GLN : amide:sc= 0 X(o=0,f=0.02) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 3.438 3.939 2.720 1.00 99.99 N ATOM 13 CA ASP A 2 4.487 3.178 2.002 1.00 99.99 C ATOM 14 C ASP A 2 4.189 2.956 0.503 1.00 99.99 C ATOM 15 O ASP A 2 5.080 3.059 -0.335 1.00 99.99 O ATOM 16 CB ASP A 2 4.793 1.847 2.716 1.00 99.99 C ATOM 17 CG ASP A 2 3.560 0.957 2.905 1.00 99.99 C ATOM 18 OD1 ASP A 2 2.828 1.250 3.874 1.00 99.99 O ATOM 19 OD2 ASP A 2 3.252 0.195 1.966 1.00 99.99 O ATOM 0 HA ASP A 2 5.378 3.805 2.031 1.00 99.99 H new ATOM 0 HB2 ASP A 2 5.542 1.300 2.143 1.00 99.99 H new ATOM 0 HB3 ASP A 2 5.231 2.059 3.691 1.00 99.99 H new ATOM 21 N GLU A 3 2.907 2.796 0.181 1.00 99.99 N ATOM 22 CA GLU A 3 2.416 2.573 -1.185 1.00 99.99 C ATOM 23 C GLU A 3 1.500 3.756 -1.530 1.00 99.99 C ATOM 24 O GLU A 3 0.318 3.789 -1.182 1.00 99.99 O ATOM 25 CB GLU A 3 1.669 1.236 -1.217 1.00 99.99 C ATOM 26 CG GLU A 3 1.631 0.587 -2.605 1.00 99.99 C ATOM 27 CD GLU A 3 0.879 1.415 -3.648 1.00 99.99 C ATOM 28 OE1 GLU A 3 -0.358 1.262 -3.705 1.00 99.99 O ATOM 29 OE2 GLU A 3 1.568 2.157 -4.381 1.00 99.99 O ATOM 0 H GLU A 3 2.160 2.818 0.876 1.00 99.99 H new ATOM 0 HA GLU A 3 3.220 2.520 -1.919 1.00 99.99 H new ATOM 0 HB2 GLU A 3 2.142 0.548 -0.516 1.00 99.99 H new ATOM 0 HB3 GLU A 3 0.648 1.392 -0.870 1.00 99.99 H new ATOM 0 HG2 GLU A 3 2.652 0.425 -2.949 1.00 99.99 H new ATOM 0 HG3 GLU A 3 1.162 -0.394 -2.525 1.00 99.99 H new ATOM 31 N ALA A 4 2.120 4.728 -2.191 1.00 99.99 N ATOM 32 CA ALA A 4 1.500 6.025 -2.543 1.00 99.99 C ATOM 33 C ALA A 4 0.175 5.946 -3.321 1.00 99.99 C ATOM 34 O ALA A 4 -0.746 6.704 -3.026 1.00 99.99 O ATOM 35 CB ALA A 4 2.516 6.870 -3.318 1.00 99.99 C ATOM 0 H ALA A 4 3.086 4.646 -2.508 1.00 99.99 H new ATOM 0 HA ALA A 4 1.229 6.487 -1.593 1.00 99.99 H new ATOM 0 HB1 ALA A 4 2.067 7.828 -3.581 1.00 99.99 H new ATOM 0 HB2 ALA A 4 3.396 7.040 -2.698 1.00 99.99 H new ATOM 0 HB3 ALA A 4 2.809 6.344 -4.227 1.00 99.99 H new ATOM 118 N GLN A 15 1.278 -3.063 1.280 1.00 99.99 N ATOM 119 CA GLN A 15 2.532 -2.968 2.066 1.00 99.99 C ATOM 120 C GLN A 15 3.702 -3.701 1.385 1.00 99.99 C ATOM 121 O GLN A 15 4.820 -3.188 1.299 1.00 99.99 O ATOM 122 CB GLN A 15 2.358 -3.567 3.474 1.00 99.99 C ATOM 123 CG GLN A 15 1.141 -3.074 4.267 1.00 99.99 C ATOM 124 CD GLN A 15 1.115 -1.554 4.433 1.00 99.99 C ATOM 125 OE1 GLN A 15 1.749 -0.968 5.298 1.00 99.99 O ATOM 126 NE2 GLN A 15 0.364 -0.888 3.586 1.00 99.99 N ATOM 0 HA GLN A 15 2.759 -1.904 2.132 1.00 99.99 H new ATOM 0 HB2 GLN A 15 2.292 -4.651 3.381 1.00 99.99 H new ATOM 0 HB3 GLN A 15 3.256 -3.351 4.053 1.00 99.99 H new ATOM 0 HG2 GLN A 15 0.230 -3.395 3.762 1.00 99.99 H new ATOM 0 HG3 GLN A 15 1.141 -3.542 5.251 1.00 99.99 H new ATOM 0 HE21 GLN A 15 -0.161 -1.387 2.868 1.00 99.99 H new ATOM 0 HE22 GLN A 15 0.306 0.129 3.646 1.00 99.99 H new ATOM 130 N VAL A 16 3.390 -4.888 0.860 1.00 99.99 N ATOM 131 CA VAL A 16 4.325 -5.747 0.100 1.00 99.99 C ATOM 132 C VAL A 16 4.874 -5.048 -1.158 1.00 99.99 C ATOM 133 O VAL A 16 6.080 -5.092 -1.400 1.00 99.99 O ATOM 134 CB VAL A 16 3.664 -7.108 -0.227 1.00 99.99 C ATOM 135 CG1 VAL A 16 4.593 -8.048 -1.007 1.00 99.99 C ATOM 136 CG2 VAL A 16 3.230 -7.841 1.048 1.00 99.99 C ATOM 0 H VAL A 16 2.459 -5.296 0.949 1.00 99.99 H new ATOM 0 HA VAL A 16 5.191 -5.938 0.734 1.00 99.99 H new ATOM 0 HB VAL A 16 2.799 -6.864 -0.844 1.00 99.99 H new ATOM 0 HG11 VAL A 16 4.076 -8.986 -1.208 1.00 99.99 H new ATOM 0 HG12 VAL A 16 4.876 -7.580 -1.950 1.00 99.99 H new ATOM 0 HG13 VAL A 16 5.488 -8.246 -0.418 1.00 99.99 H new ATOM 0 HG21 VAL A 16 2.770 -8.793 0.782 1.00 99.99 H new ATOM 0 HG22 VAL A 16 4.101 -8.023 1.678 1.00 99.99 H new ATOM 0 HG23 VAL A 16 2.510 -7.230 1.592 1.00 99.99 H new ATOM 138 N ALA A 17 4.028 -4.273 -1.840 1.00 99.99 N ATOM 139 CA ALA A 17 4.376 -3.602 -3.110 1.00 99.99 C ATOM 140 C ALA A 17 5.615 -2.677 -3.088 1.00 99.99 C ATOM 141 O ALA A 17 6.260 -2.557 -4.133 1.00 99.99 O ATOM 142 CB ALA A 17 3.139 -2.905 -3.693 1.00 99.99 C ATOM 0 H ALA A 17 3.074 -4.087 -1.531 1.00 99.99 H new ATOM 0 HA ALA A 17 4.698 -4.405 -3.773 1.00 99.99 H new ATOM 0 HB1 ALA A 17 3.405 -2.413 -4.629 1.00 99.99 H new ATOM 0 HB2 ALA A 17 2.360 -3.644 -3.880 1.00 99.99 H new ATOM 0 HB3 ALA A 17 2.772 -2.162 -2.985 1.00 99.99 H new ATOM 144 N PRO A 18 5.904 -1.953 -1.989 1.00 99.99 N ATOM 145 CA PRO A 18 7.253 -1.395 -1.778 1.00 99.99 C ATOM 146 C PRO A 18 8.181 -2.313 -0.962 1.00 99.99 C ATOM 147 O PRO A 18 9.373 -2.378 -1.251 1.00 99.99 O ATOM 148 CB PRO A 18 7.024 -0.048 -1.089 1.00 99.99 C ATOM 149 CG PRO A 18 5.751 -0.282 -0.283 1.00 99.99 C ATOM 150 CD PRO A 18 4.923 -1.192 -1.191 1.00 99.99 C ATOM 0 HA PRO A 18 7.777 -1.288 -2.728 1.00 99.99 H new ATOM 0 HB2 PRO A 18 7.862 0.224 -0.448 1.00 99.99 H new ATOM 0 HB3 PRO A 18 6.901 0.758 -1.812 1.00 99.99 H new ATOM 0 HG2 PRO A 18 5.963 -0.755 0.676 1.00 99.99 H new ATOM 0 HG3 PRO A 18 5.233 0.653 -0.069 1.00 99.99 H new ATOM 0 HD2 PRO A 18 4.291 -1.860 -0.606 1.00 99.99 H new ATOM 0 HD3 PRO A 18 4.262 -0.609 -1.833 1.00 99.99 H new ATOM 151 N ALA A 19 7.646 -2.958 0.079 1.00 99.99 N ATOM 152 CA ALA A 19 8.416 -3.881 0.939 1.00 99.99 C ATOM 153 C ALA A 19 7.799 -5.292 1.068 1.00 99.99 C ATOM 154 O ALA A 19 8.360 -6.212 0.433 1.00 99.99 O ATOM 155 CB ALA A 19 8.646 -3.231 2.309 1.00 99.99 C ATOM 0 H ALA A 19 6.669 -2.860 0.355 1.00 99.99 H new ATOM 0 HA ALA A 19 9.374 -4.049 0.448 1.00 99.99 H new ATOM 0 HB1 ALA A 19 9.214 -3.911 2.944 1.00 99.99 H new ATOM 0 HB2 ALA A 19 9.203 -2.303 2.182 1.00 99.99 H new ATOM 0 HB3 ALA A 19 7.685 -3.016 2.776 1.00 99.99 H new