USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 53 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 8 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0145 K(o=-0.015,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 52 N ALA A 4 -2.176 -3.735 -2.089 1.00 0.00 N ATOM 53 CA ALA A 4 -1.258 -4.183 -3.154 1.00 0.00 C ATOM 54 C ALA A 4 -1.811 -5.349 -4.005 1.00 0.00 C ATOM 55 O ALA A 4 -1.515 -5.427 -5.200 1.00 0.00 O ATOM 56 CB ALA A 4 0.081 -4.555 -2.495 1.00 0.00 C ATOM 0 HA ALA A 4 -1.129 -3.365 -3.862 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.782 -4.891 -3.259 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.490 -3.683 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.079 -5.355 -1.773 1.00 0.00 H new ATOM 62 N GLY A 5 -2.610 -6.250 -3.409 1.00 0.00 N ATOM 63 CA GLY A 5 -3.311 -7.341 -4.116 1.00 0.00 C ATOM 64 C GLY A 5 -2.355 -8.386 -4.701 1.00 0.00 C ATOM 65 O GLY A 5 -2.490 -8.755 -5.869 1.00 0.00 O ATOM 0 H GLY A 5 -2.792 -6.243 -2.405 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.998 -7.831 -3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.914 -6.918 -4.920 1.00 0.00 H new ATOM 69 N VAL A 6 -1.376 -8.834 -3.903 1.00 0.00 N ATOM 70 CA VAL A 6 -0.234 -9.668 -4.349 1.00 0.00 C ATOM 71 C VAL A 6 0.580 -10.264 -3.191 1.00 0.00 C ATOM 72 O VAL A 6 0.901 -11.452 -3.199 1.00 0.00 O ATOM 73 CB VAL A 6 0.694 -8.851 -5.294 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.462 -7.694 -4.632 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.661 -9.760 -6.066 1.00 0.00 C ATOM 0 H VAL A 6 -1.349 -8.626 -2.905 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.664 -10.512 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 6 0.001 -8.377 -5.989 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.078 -7.192 -5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.753 -6.983 -4.208 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.100 -8.087 -3.840 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.292 -9.152 -6.715 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.286 -10.308 -5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.092 -10.466 -6.671 1.00 0.00 H new ATOM 85 N GLY A 7 0.897 -9.421 -2.201 1.00 0.00 N ATOM 86 CA GLY A 7 1.797 -9.726 -1.070 1.00 0.00 C ATOM 87 C GLY A 7 2.938 -8.715 -0.914 1.00 0.00 C ATOM 88 O GLY A 7 4.095 -9.113 -0.781 1.00 0.00 O ATOM 0 H GLY A 7 0.523 -8.473 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.215 -9.752 -0.149 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.219 -10.721 -1.209 1.00 0.00 H new ATOM 92 N GLN A 8 2.602 -7.417 -0.967 1.00 0.00 N ATOM 93 CA GLN A 8 3.522 -6.267 -0.947 1.00 0.00 C ATOM 94 C GLN A 8 4.683 -6.355 -1.985 1.00 0.00 C ATOM 95 O GLN A 8 5.859 -6.209 -1.647 1.00 0.00 O ATOM 96 CB GLN A 8 3.954 -5.937 0.501 1.00 0.00 C ATOM 97 CG GLN A 8 2.858 -5.176 1.283 1.00 0.00 C ATOM 98 CD GLN A 8 3.179 -4.989 2.775 1.00 0.00 C ATOM 99 OE1 GLN A 8 4.240 -5.327 3.287 1.00 0.00 O ATOM 100 NE2 GLN A 8 2.265 -4.430 3.545 1.00 0.00 N ATOM 0 H GLN A 8 1.627 -7.124 -1.028 1.00 0.00 H new ATOM 0 HA GLN A 8 2.967 -5.400 -1.305 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.195 -6.862 1.025 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.864 -5.337 0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.712 -4.197 0.827 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.916 -5.716 1.188 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.372 -4.138 3.147 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.451 -4.290 4.538 1.00 0.00 H new ATOM 121 N TRP A 10 4.843 -4.138 -5.137 1.00 0.00 N ATOM 122 CA TRP A 10 4.227 -2.943 -5.730 1.00 0.00 C ATOM 123 C TRP A 10 5.081 -1.675 -5.445 1.00 0.00 C ATOM 124 O TRP A 10 6.285 -1.781 -5.208 1.00 0.00 O ATOM 125 CB TRP A 10 2.785 -2.822 -5.172 1.00 0.00 C ATOM 126 CG TRP A 10 2.698 -2.482 -3.710 1.00 0.00 C ATOM 127 CD1 TRP A 10 3.256 -3.202 -2.718 1.00 0.00 C ATOM 128 CD2 TRP A 10 2.068 -1.349 -3.042 1.00 0.00 C ATOM 129 NE1 TRP A 10 3.080 -2.576 -1.506 1.00 0.00 N ATOM 130 CE2 TRP A 10 2.355 -1.423 -1.646 1.00 0.00 C ATOM 131 CE3 TRP A 10 1.327 -0.236 -3.476 1.00 0.00 C ATOM 132 CZ2 TRP A 10 1.959 -0.444 -0.735 1.00 0.00 C ATOM 133 CZ3 TRP A 10 0.875 0.734 -2.561 1.00 0.00 C ATOM 134 CH2 TRP A 10 1.196 0.637 -1.194 1.00 0.00 C ATOM 0 HA TRP A 10 4.183 -3.035 -6.815 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.254 -2.058 -5.740 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.265 -3.765 -5.342 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.771 -4.141 -2.855 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.442 -2.925 -0.619 1.00 0.00 H new ATOM 0 HE3 TRP A 10 1.101 -0.123 -4.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.236 -0.518 0.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 0.276 1.561 -2.912 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.855 1.393 -0.502 1.00 0.00 H new ATOM 144 N LYS A 11 4.480 -0.471 -5.439 1.00 0.00 N ATOM 145 CA LYS A 11 5.219 0.794 -5.249 1.00 0.00 C ATOM 146 C LYS A 11 5.888 0.938 -3.861 1.00 0.00 C ATOM 147 O LYS A 11 7.019 1.422 -3.780 1.00 0.00 O ATOM 148 CB LYS A 11 4.333 1.997 -5.661 1.00 0.00 C ATOM 149 CG LYS A 11 3.263 2.432 -4.646 1.00 0.00 C ATOM 150 CD LYS A 11 3.753 3.505 -3.664 1.00 0.00 C ATOM 151 CE LYS A 11 3.017 3.485 -2.307 1.00 0.00 C ATOM 152 NZ LYS A 11 1.731 4.236 -2.353 1.00 0.00 N ATOM 0 H LYS A 11 3.476 -0.346 -5.565 1.00 0.00 H new ATOM 0 HA LYS A 11 6.076 0.777 -5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.983 2.849 -5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.835 1.750 -6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.395 2.813 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.931 1.560 -4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.820 3.367 -3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.629 4.487 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.823 2.453 -2.016 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.660 3.916 -1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.272 4.196 -1.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.917 5.228 -2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.105 3.809 -3.066 1.00 0.00 H new ATOM 162 N GLU A 12 5.188 0.487 -2.798 1.00 0.00 N ATOM 163 CA GLU A 12 5.568 0.478 -1.374 1.00 0.00 C ATOM 164 C GLU A 12 5.776 1.868 -0.731 1.00 0.00 C ATOM 165 O GLU A 12 6.014 2.859 -1.414 1.00 0.00 O ATOM 166 CB GLU A 12 6.800 -0.414 -1.111 1.00 0.00 C ATOM 167 CG GLU A 12 6.501 -1.904 -1.218 1.00 0.00 C ATOM 168 CD GLU A 12 7.753 -2.729 -0.897 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.556 -3.009 -1.819 1.00 0.00 O ATOM 170 OE2 GLU A 12 7.919 -3.121 0.291 1.00 0.00 O ATOM 0 H GLU A 12 4.260 0.085 -2.929 1.00 0.00 H new ATOM 0 HA GLU A 12 4.693 0.053 -0.882 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.585 -0.156 -1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.189 -0.199 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.698 -2.170 -0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.152 -2.139 -2.223 1.00 0.00 H new ATOM 175 N ASN A 13 5.687 1.915 0.610 1.00 0.00 N ATOM 176 CA ASN A 13 5.889 3.084 1.484 1.00 0.00 C ATOM 177 C ASN A 13 4.669 4.047 1.456 1.00 0.00 C ATOM 178 O ASN A 13 4.620 4.990 0.656 1.00 0.00 O ATOM 179 CB ASN A 13 7.242 3.784 1.213 1.00 0.00 C ATOM 180 CG ASN A 13 7.630 4.782 2.299 1.00 0.00 C ATOM 181 OD1 ASN A 13 7.202 4.697 3.453 1.00 0.00 O ATOM 182 ND2 ASN A 13 8.477 5.762 1.984 1.00 0.00 N ATOM 0 H ASN A 13 5.456 1.080 1.148 1.00 0.00 H new ATOM 0 HA ASN A 13 5.951 2.721 2.510 1.00 0.00 H new ATOM 0 HB2 ASN A 13 8.023 3.029 1.126 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.191 4.301 0.255 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.766 6.434 2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.836 5.840 1.032 1.00 0.00 H new