USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Set 1.1: A 4 HIS : no HD1:sc= 1.03 K(o=2.4,f=-7.3!) USER MOD Set 1.2: A 6 SER OG : rot -108:sc= 1.35 USER MOD Single : A 1 GLY N :NH3+ 164:sc= 0 (180deg=-0.0643) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.203 -0.211 0.207 1.00 0.00 N ATOM 2 CA GLY A 1 8.893 0.641 1.305 1.00 0.00 C ATOM 3 C GLY A 1 7.646 1.431 1.028 1.00 0.00 C ATOM 4 O GLY A 1 7.613 2.659 1.205 1.00 0.00 O ATOM 0 H2 GLY A 1 10.186 -0.539 0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.759 0.045 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.725 1.319 1.492 1.00 0.00 H new ATOM 8 N PHE A 2 6.630 0.749 0.576 1.00 0.00 N ATOM 9 CA PHE A 2 5.378 1.368 0.252 1.00 0.00 C ATOM 10 C PHE A 2 4.245 0.391 0.448 1.00 0.00 C ATOM 11 O PHE A 2 4.329 -0.772 0.021 1.00 0.00 O ATOM 12 CB PHE A 2 5.380 1.917 -1.193 1.00 0.00 C ATOM 13 CG PHE A 2 4.067 2.542 -1.617 1.00 0.00 C ATOM 14 CD1 PHE A 2 3.593 3.687 -0.998 1.00 0.00 C ATOM 15 CD2 PHE A 2 3.313 1.980 -2.632 1.00 0.00 C ATOM 16 CE1 PHE A 2 2.394 4.256 -1.381 1.00 0.00 C ATOM 17 CE2 PHE A 2 2.114 2.544 -3.023 1.00 0.00 C ATOM 18 CZ PHE A 2 1.653 3.685 -2.395 1.00 0.00 C ATOM 0 H PHE A 2 6.649 -0.259 0.422 1.00 0.00 H new ATOM 0 HA PHE A 2 5.234 2.212 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.171 2.661 -1.287 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.622 1.105 -1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 2 4.169 4.141 -0.205 1.00 0.00 H new ATOM 0 HD2 PHE A 2 3.667 1.087 -3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.037 5.147 -0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 2 1.538 2.094 -3.818 1.00 0.00 H new ATOM 0 HZ PHE A 2 0.716 4.128 -2.697 1.00 0.00 H new ATOM 28 N CYS A 3 3.232 0.839 1.130 1.00 0.00 N ATOM 29 CA CYS A 3 2.029 0.086 1.320 1.00 0.00 C ATOM 30 C CYS A 3 0.885 0.874 0.729 1.00 0.00 C ATOM 31 O CYS A 3 0.669 2.025 1.105 1.00 0.00 O ATOM 32 CB CYS A 3 1.776 -0.174 2.807 1.00 0.00 C ATOM 33 SG CYS A 3 3.092 -1.114 3.649 1.00 0.00 S ATOM 0 H CYS A 3 3.219 1.755 1.578 1.00 0.00 H new ATOM 0 HA CYS A 3 2.120 -0.882 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.651 0.783 3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.836 -0.716 2.913 1.00 0.00 H new ATOM 38 N HIS A 4 0.176 0.291 -0.205 1.00 0.00 N ATOM 39 CA HIS A 4 -0.935 0.979 -0.822 1.00 0.00 C ATOM 40 C HIS A 4 -2.123 0.872 0.106 1.00 0.00 C ATOM 41 O HIS A 4 -2.506 -0.241 0.512 1.00 0.00 O ATOM 42 CB HIS A 4 -1.265 0.389 -2.205 1.00 0.00 C ATOM 43 CG HIS A 4 -2.276 1.179 -2.988 1.00 0.00 C ATOM 44 ND1 HIS A 4 -3.621 0.891 -3.027 1.00 0.00 N ATOM 45 CD2 HIS A 4 -2.109 2.274 -3.769 1.00 0.00 C ATOM 46 CE1 HIS A 4 -4.221 1.797 -3.812 1.00 0.00 C ATOM 47 NE2 HIS A 4 -3.343 2.662 -4.285 1.00 0.00 N ATOM 0 H HIS A 4 0.345 -0.652 -0.554 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.674 2.025 -0.982 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.346 0.320 -2.786 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -1.637 -0.627 -2.074 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.168 2.768 -3.961 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.279 1.817 -4.028 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.530 3.452 -4.902 1.00 0.00 H new ATOM 55 N ARG A 5 -2.687 2.001 0.458 1.00 0.00 N ATOM 56 CA ARG A 5 -3.779 2.038 1.383 1.00 0.00 C ATOM 57 C ARG A 5 -5.108 1.777 0.707 1.00 0.00 C ATOM 58 O ARG A 5 -5.862 2.687 0.357 1.00 0.00 O ATOM 59 CB ARG A 5 -3.787 3.316 2.218 1.00 0.00 C ATOM 60 CG ARG A 5 -2.576 3.448 3.130 1.00 0.00 C ATOM 61 CD ARG A 5 -2.657 4.684 4.011 1.00 0.00 C ATOM 62 NE ARG A 5 -2.602 5.946 3.260 1.00 0.00 N ATOM 63 CZ ARG A 5 -3.074 7.120 3.709 1.00 0.00 C ATOM 64 NH1 ARG A 5 -3.734 7.178 4.871 1.00 0.00 N ATOM 65 NH2 ARG A 5 -2.891 8.232 2.999 1.00 0.00 N ATOM 0 H ARG A 5 -2.399 2.915 0.109 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.624 1.218 2.084 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.826 4.177 1.551 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.693 3.340 2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.497 2.560 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.670 3.493 2.525 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.584 4.652 4.584 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.838 4.662 4.729 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.176 5.929 2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.879 6.329 5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.092 8.071 5.210 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.391 8.194 2.111 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.251 9.122 3.343 1.00 0.00 H new ATOM 79 N SER A 6 -5.322 0.534 0.455 1.00 0.00 N ATOM 80 CA SER A 6 -6.520 0.004 -0.097 1.00 0.00 C ATOM 81 C SER A 6 -6.885 -1.180 0.759 1.00 0.00 C ATOM 82 O SER A 6 -6.213 -1.419 1.763 1.00 0.00 O ATOM 83 CB SER A 6 -6.252 -0.407 -1.551 1.00 0.00 C ATOM 84 OG SER A 6 -5.001 -1.098 -1.667 1.00 0.00 O ATOM 0 H SER A 6 -4.622 -0.185 0.640 1.00 0.00 H new ATOM 0 HA SER A 6 -7.339 0.724 -0.107 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.059 -1.047 -1.907 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.243 0.478 -2.187 1.00 0.00 H new ATOM 0 HG SER A 6 -4.348 -0.519 -2.113 1.00 0.00 H new ATOM 90 N TYR A 7 -7.914 -1.896 0.436 1.00 0.00 N ATOM 91 CA TYR A 7 -8.207 -3.081 1.185 1.00 0.00 C ATOM 92 C TYR A 7 -8.386 -4.240 0.232 1.00 0.00 C ATOM 93 O TYR A 7 -9.235 -4.177 -0.667 1.00 0.00 O ATOM 94 CB TYR A 7 -9.429 -2.921 2.110 1.00 0.00 C ATOM 95 CG TYR A 7 -9.618 -4.115 3.029 1.00 0.00 C ATOM 96 CD1 TYR A 7 -8.857 -4.242 4.178 1.00 0.00 C ATOM 97 CD2 TYR A 7 -10.529 -5.123 2.731 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.989 -5.334 5.004 1.00 0.00 C ATOM 99 CE2 TYR A 7 -10.671 -6.216 3.559 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.898 -6.319 4.691 1.00 0.00 C ATOM 101 OH TYR A 7 -10.023 -7.415 5.505 1.00 0.00 O ATOM 0 H TYR A 7 -8.558 -1.688 -0.328 1.00 0.00 H new ATOM 0 HA TYR A 7 -7.363 -3.277 1.846 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -9.312 -2.019 2.710 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.325 -2.787 1.504 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.146 -3.469 4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.133 -5.048 1.839 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -8.382 -5.418 5.894 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.387 -6.988 3.319 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.709 -8.015 5.143 1.00 0.00 H new ATOM 111 N PRO A 8 -7.591 -5.306 0.376 1.00 0.00 N ATOM 112 CA PRO A 8 -6.557 -5.424 1.416 1.00 0.00 C ATOM 113 C PRO A 8 -5.300 -4.599 1.089 1.00 0.00 C ATOM 114 O PRO A 8 -4.906 -4.492 -0.081 1.00 0.00 O ATOM 115 CB PRO A 8 -6.208 -6.921 1.404 1.00 0.00 C ATOM 116 CG PRO A 8 -7.202 -7.557 0.495 1.00 0.00 C ATOM 117 CD PRO A 8 -7.631 -6.494 -0.457 1.00 0.00 C ATOM 0 HA PRO A 8 -6.911 -5.053 2.378 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.191 -7.083 1.048 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.266 -7.345 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.761 -8.401 -0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.052 -7.943 1.057 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.958 -6.416 -1.311 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.629 -6.680 -0.854 1.00 0.00 H new ATOM 125 N PRO A 9 -4.678 -3.983 2.106 1.00 0.00 N ATOM 126 CA PRO A 9 -3.475 -3.185 1.916 1.00 0.00 C ATOM 127 C PRO A 9 -2.270 -4.058 1.579 1.00 0.00 C ATOM 128 O PRO A 9 -1.991 -5.066 2.265 1.00 0.00 O ATOM 129 CB PRO A 9 -3.278 -2.484 3.265 1.00 0.00 C ATOM 130 CG PRO A 9 -3.971 -3.355 4.255 1.00 0.00 C ATOM 131 CD PRO A 9 -5.112 -4.003 3.524 1.00 0.00 C ATOM 0 HA PRO A 9 -3.572 -2.487 1.085 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.220 -2.378 3.504 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.704 -1.481 3.255 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.290 -4.106 4.656 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.333 -2.770 5.100 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.286 -5.020 3.875 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.042 -3.453 3.666 1.00 0.00 H new ATOM 139 N GLU A 10 -1.585 -3.699 0.526 1.00 0.00 N ATOM 140 CA GLU A 10 -0.416 -4.422 0.081 1.00 0.00 C ATOM 141 C GLU A 10 0.837 -3.635 0.350 1.00 0.00 C ATOM 142 O GLU A 10 0.854 -2.419 0.180 1.00 0.00 O ATOM 143 CB GLU A 10 -0.491 -4.731 -1.398 1.00 0.00 C ATOM 144 CG GLU A 10 -1.490 -5.790 -1.779 1.00 0.00 C ATOM 145 CD GLU A 10 -1.517 -6.002 -3.263 1.00 0.00 C ATOM 146 OE1 GLU A 10 -2.370 -5.396 -3.937 1.00 0.00 O ATOM 147 OE2 GLU A 10 -0.663 -6.756 -3.794 1.00 0.00 O ATOM 0 H GLU A 10 -1.821 -2.893 -0.053 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.387 -5.357 0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.736 -3.813 -1.933 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.496 -5.045 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.240 -6.726 -1.280 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.482 -5.499 -1.433 1.00 0.00 H new ATOM 154 N CYS A 11 1.863 -4.321 0.758 1.00 0.00 N ATOM 155 CA CYS A 11 3.148 -3.721 1.017 1.00 0.00 C ATOM 156 C CYS A 11 4.197 -4.361 0.130 1.00 0.00 C ATOM 157 O CYS A 11 4.236 -5.593 -0.013 1.00 0.00 O ATOM 158 CB CYS A 11 3.530 -3.876 2.490 1.00 0.00 C ATOM 159 SG CYS A 11 2.411 -3.026 3.650 1.00 0.00 S ATOM 0 H CYS A 11 1.836 -5.327 0.924 1.00 0.00 H new ATOM 0 HA CYS A 11 3.091 -2.656 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.552 -4.937 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.541 -3.494 2.633 1.00 0.00 H new ATOM 164 N TRP A 12 5.005 -3.545 -0.490 1.00 0.00 N ATOM 165 CA TRP A 12 6.054 -4.019 -1.368 1.00 0.00 C ATOM 166 C TRP A 12 7.399 -3.696 -0.742 1.00 0.00 C ATOM 167 O TRP A 12 7.513 -2.679 -0.043 1.00 0.00 O ATOM 168 CB TRP A 12 5.961 -3.344 -2.749 1.00 0.00 C ATOM 169 CG TRP A 12 4.682 -3.606 -3.490 1.00 0.00 C ATOM 170 CD1 TRP A 12 4.444 -4.592 -4.401 1.00 0.00 C ATOM 171 CD2 TRP A 12 3.468 -2.859 -3.390 1.00 0.00 C ATOM 172 NE1 TRP A 12 3.148 -4.505 -4.861 1.00 0.00 N ATOM 173 CE2 TRP A 12 2.535 -3.451 -4.254 1.00 0.00 C ATOM 174 CE3 TRP A 12 3.082 -1.753 -2.647 1.00 0.00 C ATOM 175 CZ2 TRP A 12 1.244 -2.971 -4.391 1.00 0.00 C ATOM 176 CZ3 TRP A 12 1.807 -1.279 -2.786 1.00 0.00 C ATOM 177 CH2 TRP A 12 0.901 -1.889 -3.653 1.00 0.00 C ATOM 0 H TRP A 12 4.959 -2.530 -0.404 1.00 0.00 H new ATOM 0 HA TRP A 12 5.943 -5.095 -1.502 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.077 -2.268 -2.621 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.796 -3.684 -3.361 1.00 0.00 H new ATOM 0 HD1 TRP A 12 5.165 -5.332 -4.716 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.718 -5.128 -5.544 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.776 -1.275 -1.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.538 -3.441 -5.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.496 -0.417 -2.214 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.098 -1.489 -3.738 1.00 0.00 H new ATOM 188 N PRO A 13 8.452 -4.528 -0.995 1.00 0.00 N ATOM 189 CA PRO A 13 9.846 -4.317 -0.471 1.00 0.00 C ATOM 190 C PRO A 13 10.538 -3.016 -0.977 1.00 0.00 C ATOM 191 O PRO A 13 11.766 -2.886 -0.943 1.00 0.00 O ATOM 192 CB PRO A 13 10.610 -5.543 -1.003 1.00 0.00 C ATOM 193 CG PRO A 13 9.559 -6.555 -1.289 1.00 0.00 C ATOM 194 CD PRO A 13 8.370 -5.783 -1.771 1.00 0.00 C ATOM 0 HA PRO A 13 9.831 -4.209 0.614 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.176 -5.296 -1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 13 11.325 -5.913 -0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.896 -7.266 -2.043 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.316 -7.130 -0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.417 -5.598 -2.844 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.438 -6.316 -1.580 1.00 0.00 H new ATOM 202 N ASN A 14 9.753 -2.090 -1.442 1.00 0.00 N ATOM 203 CA ASN A 14 10.206 -0.786 -1.898 1.00 0.00 C ATOM 204 C ASN A 14 9.990 0.209 -0.763 1.00 0.00 C ATOM 205 O ASN A 14 10.540 1.315 -0.746 1.00 0.00 O ATOM 206 CB ASN A 14 9.377 -0.379 -3.126 1.00 0.00 C ATOM 207 CG ASN A 14 9.715 0.991 -3.697 1.00 0.00 C ATOM 208 OD1 ASN A 14 10.849 1.443 -3.647 1.00 0.00 O ATOM 209 ND2 ASN A 14 8.730 1.653 -4.233 1.00 0.00 N ATOM 0 H ASN A 14 8.744 -2.214 -1.522 1.00 0.00 H new ATOM 0 HA ASN A 14 11.261 -0.808 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 14 9.517 -1.127 -3.906 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.321 -0.394 -2.856 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.893 2.579 -4.628 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.795 1.245 -4.258 1.00 0.00 H new TER 216 ASN A 14