USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 102 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 3 CYS SG : rot -38:sc= 0.434 USER MOD Single : A 4 HIS : no HD1:sc= -0.0479 X(o=-0.048,f=0) USER MOD Single : A 5 ASN : amide:sc= -0.0408 K(o=-0.041,f=-1.9!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -161:sc= -0.908! (180deg=-3.21!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 63:sc= -0.337 USER MOD ----------------------------------------------------------------- ATOM 13 N ALA A 2 20.634 2.127 2.852 1.00 0.00 N ATOM 14 CA ALA A 2 19.784 3.311 2.857 1.00 0.00 C ATOM 15 C ALA A 2 18.487 3.034 3.610 1.00 0.00 C ATOM 16 O ALA A 2 18.077 3.814 4.468 1.00 0.00 O ATOM 17 CB ALA A 2 19.462 3.725 1.419 1.00 0.00 C ATOM 0 HA ALA A 2 20.317 4.119 3.358 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.826 4.610 1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 2 20.388 3.949 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.942 2.911 0.914 1.00 0.00 H new ATOM 23 N CYS A 3 17.849 1.916 3.284 1.00 0.00 N ATOM 24 CA CYS A 3 16.602 1.541 3.938 1.00 0.00 C ATOM 25 C CYS A 3 16.884 0.958 5.320 1.00 0.00 C ATOM 26 O CYS A 3 16.040 1.016 6.216 1.00 0.00 O ATOM 27 CB CYS A 3 15.848 0.520 3.081 1.00 0.00 C ATOM 28 SG CYS A 3 14.916 1.386 1.790 1.00 0.00 S ATOM 0 H CYS A 3 18.172 1.257 2.575 1.00 0.00 H new ATOM 0 HA CYS A 3 15.985 2.432 4.054 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.550 -0.181 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.171 -0.064 3.704 1.00 0.00 H new ATOM 0 HG CYS A 3 14.430 2.491 2.273 1.00 0.00 H new ATOM 33 N HIS A 4 18.077 0.391 5.483 1.00 0.00 N ATOM 34 CA HIS A 4 18.471 -0.208 6.756 1.00 0.00 C ATOM 35 C HIS A 4 17.695 -1.496 7.009 1.00 0.00 C ATOM 36 O HIS A 4 18.237 -2.594 6.877 1.00 0.00 O ATOM 37 CB HIS A 4 18.226 0.774 7.905 1.00 0.00 C ATOM 38 CG HIS A 4 19.114 1.976 7.737 1.00 0.00 C ATOM 39 ND1 HIS A 4 20.478 1.928 7.979 1.00 0.00 N ATOM 40 CD2 HIS A 4 18.848 3.267 7.350 1.00 0.00 C ATOM 41 CE1 HIS A 4 20.977 3.154 7.737 1.00 0.00 C ATOM 42 NE2 HIS A 4 20.026 4.008 7.351 1.00 0.00 N ATOM 0 H HIS A 4 18.786 0.334 4.752 1.00 0.00 H new ATOM 0 HA HIS A 4 19.534 -0.442 6.705 1.00 0.00 H new ATOM 0 HB2 HIS A 4 17.180 1.081 7.918 1.00 0.00 H new ATOM 0 HB3 HIS A 4 18.429 0.290 8.860 1.00 0.00 H new ATOM 0 HD2 HIS A 4 17.873 3.649 7.085 1.00 0.00 H new ATOM 0 HE1 HIS A 4 22.020 3.415 7.842 1.00 0.00 H new ATOM 0 HE2 HIS A 4 20.139 4.992 7.109 1.00 0.00 H new ATOM 50 N ASN A 5 16.425 -1.355 7.374 1.00 0.00 N ATOM 51 CA ASN A 5 15.585 -2.516 7.643 1.00 0.00 C ATOM 52 C ASN A 5 14.779 -2.893 6.406 1.00 0.00 C ATOM 53 O ASN A 5 13.860 -3.710 6.477 1.00 0.00 O ATOM 54 CB ASN A 5 14.639 -2.213 8.806 1.00 0.00 C ATOM 55 CG ASN A 5 15.427 -2.153 10.110 1.00 0.00 C ATOM 56 OD1 ASN A 5 16.534 -2.685 10.192 1.00 0.00 O ATOM 57 ND2 ASN A 5 14.923 -1.532 11.141 1.00 0.00 N ATOM 0 H ASN A 5 15.958 -0.456 7.490 1.00 0.00 H new ATOM 0 HA ASN A 5 16.227 -3.356 7.908 1.00 0.00 H new ATOM 0 HB2 ASN A 5 14.129 -1.265 8.635 1.00 0.00 H new ATOM 0 HB3 ASN A 5 13.869 -2.982 8.871 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.446 -1.487 12.015 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.006 -1.091 11.073 1.00 0.00 H new ATOM 64 N HIS A 6 15.131 -2.294 5.272 1.00 0.00 N ATOM 65 CA HIS A 6 14.435 -2.575 4.021 1.00 0.00 C ATOM 66 C HIS A 6 13.021 -2.003 4.055 1.00 0.00 C ATOM 67 O HIS A 6 12.683 -1.211 4.934 1.00 0.00 O ATOM 68 CB HIS A 6 14.372 -4.086 3.788 1.00 0.00 C ATOM 69 CG HIS A 6 15.769 -4.635 3.693 1.00 0.00 C ATOM 70 ND1 HIS A 6 16.544 -4.492 2.553 1.00 0.00 N ATOM 71 CD2 HIS A 6 16.544 -5.328 4.590 1.00 0.00 C ATOM 72 CE1 HIS A 6 17.728 -5.086 2.790 1.00 0.00 C ATOM 73 NE2 HIS A 6 17.780 -5.611 4.018 1.00 0.00 N ATOM 0 H HIS A 6 15.889 -1.616 5.194 1.00 0.00 H new ATOM 0 HA HIS A 6 14.985 -2.105 3.206 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.834 -4.569 4.604 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.822 -4.301 2.872 1.00 0.00 H new ATOM 0 HD2 HIS A 6 16.240 -5.610 5.587 1.00 0.00 H new ATOM 0 HE1 HIS A 6 18.537 -5.133 2.076 1.00 0.00 H new ATOM 0 HE2 HIS A 6 18.559 -6.112 4.445 1.00 0.00 H new ATOM 81 N ALA A 7 12.200 -2.412 3.093 1.00 0.00 N ATOM 82 CA ALA A 7 10.824 -1.935 3.021 1.00 0.00 C ATOM 83 C ALA A 7 10.206 -1.851 4.419 1.00 0.00 C ATOM 84 O ALA A 7 10.310 -2.790 5.207 1.00 0.00 O ATOM 85 CB ALA A 7 9.991 -2.882 2.155 1.00 0.00 C ATOM 0 H ALA A 7 12.461 -3.068 2.357 1.00 0.00 H new ATOM 0 HA ALA A 7 10.829 -0.939 2.578 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.964 -2.521 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.411 -2.921 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.003 -3.880 2.592 1.00 0.00 H new ATOM 91 N PRO A 8 9.554 -0.757 4.730 1.00 0.00 N ATOM 92 CA PRO A 8 9.410 0.399 3.802 1.00 0.00 C ATOM 93 C PRO A 8 10.758 1.024 3.481 1.00 0.00 C ATOM 94 O PRO A 8 11.570 1.269 4.375 1.00 0.00 O ATOM 95 CB PRO A 8 8.517 1.390 4.557 1.00 0.00 C ATOM 96 CG PRO A 8 7.906 0.617 5.678 1.00 0.00 C ATOM 97 CD PRO A 8 8.874 -0.515 6.003 1.00 0.00 C ATOM 0 HA PRO A 8 8.985 0.101 2.844 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.099 2.231 4.934 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.749 1.801 3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.749 1.254 6.548 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.931 0.223 5.391 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.577 -0.230 6.786 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.349 -1.404 6.354 1.00 0.00 H new ATOM 114 N MET A 10 13.198 4.069 1.453 1.00 0.00 N ATOM 115 CA MET A 10 13.175 5.515 1.267 1.00 0.00 C ATOM 116 C MET A 10 12.701 5.860 -0.143 1.00 0.00 C ATOM 117 O MET A 10 11.614 6.408 -0.325 1.00 0.00 O ATOM 118 CB MET A 10 14.574 6.091 1.495 1.00 0.00 C ATOM 119 CG MET A 10 14.583 6.935 2.769 1.00 0.00 C ATOM 120 SD MET A 10 15.644 8.383 2.525 1.00 0.00 S ATOM 121 CE MET A 10 16.940 7.564 1.561 1.00 0.00 C ATOM 0 HA MET A 10 12.483 5.949 1.989 1.00 0.00 H new ATOM 0 HB2 MET A 10 15.301 5.283 1.577 1.00 0.00 H new ATOM 0 HB3 MET A 10 14.870 6.701 0.641 1.00 0.00 H new ATOM 0 HG2 MET A 10 13.569 7.251 3.016 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.946 6.342 3.609 1.00 0.00 H new ATOM 0 HE1 MET A 10 17.848 8.167 1.585 1.00 0.00 H new ATOM 0 HE2 MET A 10 17.145 6.582 1.988 1.00 0.00 H new ATOM 0 HE3 MET A 10 16.608 7.449 0.529 1.00 0.00 H new ATOM 131 N PRO A 11 13.492 5.541 -1.132 1.00 0.00 N ATOM 132 CA PRO A 11 13.150 5.813 -2.561 1.00 0.00 C ATOM 133 C PRO A 11 11.926 5.018 -3.016 1.00 0.00 C ATOM 134 O PRO A 11 11.972 3.794 -3.139 1.00 0.00 O ATOM 135 CB PRO A 11 14.402 5.377 -3.326 1.00 0.00 C ATOM 136 CG PRO A 11 15.115 4.429 -2.415 1.00 0.00 C ATOM 137 CD PRO A 11 14.800 4.887 -0.998 1.00 0.00 C ATOM 0 HA PRO A 11 12.889 6.858 -2.729 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.139 4.894 -4.267 1.00 0.00 H new ATOM 0 HB3 PRO A 11 15.030 6.233 -3.572 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.778 3.405 -2.577 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.189 4.445 -2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 11 14.760 4.047 -0.304 1.00 0.00 H new ATOM 0 HD3 PRO A 11 15.556 5.576 -0.621 1.00 0.00 H new ATOM 145 N PRO A 12 10.838 5.695 -3.252 1.00 0.00 N ATOM 146 CA PRO A 12 9.561 5.057 -3.689 1.00 0.00 C ATOM 147 C PRO A 12 9.675 4.346 -5.037 1.00 0.00 C ATOM 148 O PRO A 12 9.440 4.945 -6.088 1.00 0.00 O ATOM 149 CB PRO A 12 8.569 6.225 -3.774 1.00 0.00 C ATOM 150 CG PRO A 12 9.198 7.351 -3.020 1.00 0.00 C ATOM 151 CD PRO A 12 10.705 7.150 -3.126 1.00 0.00 C ATOM 0 HA PRO A 12 9.255 4.276 -2.993 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.383 6.505 -4.811 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.607 5.953 -3.340 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.904 8.313 -3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.878 7.348 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.121 7.669 -3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.225 7.528 -2.246 1.00 0.00 H new ATOM 168 N TYR A 14 12.510 2.193 -5.753 1.00 0.00 N ATOM 169 CA TYR A 14 13.922 2.111 -6.099 1.00 0.00 C ATOM 170 C TYR A 14 14.213 0.794 -6.809 1.00 0.00 C ATOM 171 O TYR A 14 14.883 0.763 -7.842 1.00 0.00 O ATOM 172 CB TYR A 14 14.764 2.203 -4.833 1.00 0.00 C ATOM 173 CG TYR A 14 16.225 2.152 -5.191 1.00 0.00 C ATOM 174 CD1 TYR A 14 16.912 3.338 -5.469 1.00 0.00 C ATOM 175 CD2 TYR A 14 16.895 0.925 -5.241 1.00 0.00 C ATOM 176 CE1 TYR A 14 18.270 3.300 -5.799 1.00 0.00 C ATOM 177 CE2 TYR A 14 18.255 0.885 -5.571 1.00 0.00 C ATOM 178 CZ TYR A 14 18.942 2.073 -5.850 1.00 0.00 C ATOM 179 OH TYR A 14 20.283 2.034 -6.175 1.00 0.00 O ATOM 0 HA TYR A 14 14.172 2.937 -6.765 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.542 3.129 -4.303 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.516 1.383 -4.159 1.00 0.00 H new ATOM 0 HD1 TYR A 14 16.393 4.284 -5.429 1.00 0.00 H new ATOM 0 HD2 TYR A 14 16.364 0.010 -5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.800 4.216 -6.014 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.774 -0.061 -5.610 1.00 0.00 H new ATOM 0 HH TYR A 14 20.595 1.105 -6.164 1.00 0.00 H new ATOM 189 N TRP A 15 13.702 -0.291 -6.239 1.00 0.00 N ATOM 190 CA TRP A 15 13.901 -1.618 -6.808 1.00 0.00 C ATOM 191 C TRP A 15 12.875 -1.875 -7.905 1.00 0.00 C ATOM 192 O TRP A 15 12.831 -2.958 -8.488 1.00 0.00 O ATOM 193 CB TRP A 15 13.756 -2.684 -5.714 1.00 0.00 C ATOM 194 CG TRP A 15 14.043 -2.075 -4.378 1.00 0.00 C ATOM 195 CD1 TRP A 15 15.226 -2.145 -3.724 1.00 0.00 C ATOM 196 CD2 TRP A 15 13.150 -1.301 -3.527 1.00 0.00 C ATOM 197 NE1 TRP A 15 15.114 -1.460 -2.525 1.00 0.00 N ATOM 198 CE2 TRP A 15 13.853 -0.923 -2.360 1.00 0.00 C ATOM 199 CE3 TRP A 15 11.811 -0.893 -3.657 1.00 0.00 C ATOM 200 CZ2 TRP A 15 13.246 -0.168 -1.355 1.00 0.00 C ATOM 201 CZ3 TRP A 15 11.197 -0.133 -2.648 1.00 0.00 C ATOM 202 CH2 TRP A 15 11.915 0.229 -1.499 1.00 0.00 C ATOM 0 H TRP A 15 13.147 -0.278 -5.383 1.00 0.00 H new ATOM 0 HA TRP A 15 14.903 -1.670 -7.233 1.00 0.00 H new ATOM 0 HB2 TRP A 15 12.748 -3.098 -5.727 1.00 0.00 H new ATOM 0 HB3 TRP A 15 14.442 -3.510 -5.903 1.00 0.00 H new ATOM 0 HD1 TRP A 15 16.112 -2.652 -4.079 1.00 0.00 H new ATOM 0 HE1 TRP A 15 15.870 -1.364 -1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 15 11.251 -1.166 -4.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 13.802 0.107 -0.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 10.167 0.174 -2.757 1.00 0.00 H new ATOM 0 HH2 TRP A 15 11.439 0.814 -0.726 1.00 0.00 H new ATOM 213 N GLU A 16 12.043 -0.871 -8.169 1.00 0.00 N ATOM 214 CA GLU A 16 11.005 -0.990 -9.188 1.00 0.00 C ATOM 215 C GLU A 16 10.305 -2.340 -9.081 1.00 0.00 C ATOM 216 O GLU A 16 9.749 -2.842 -10.058 1.00 0.00 O ATOM 217 CB GLU A 16 11.607 -0.828 -10.588 1.00 0.00 C ATOM 218 CG GLU A 16 12.472 -2.044 -10.923 1.00 0.00 C ATOM 219 CD GLU A 16 12.977 -1.943 -12.359 1.00 0.00 C ATOM 220 OE1 GLU A 16 12.262 -1.393 -13.180 1.00 0.00 O ATOM 221 OE2 GLU A 16 14.072 -2.415 -12.615 1.00 0.00 O1- ATOM 0 H GLU A 16 12.067 0.031 -7.693 1.00 0.00 H new ATOM 0 HA GLU A 16 10.274 -0.198 -9.023 1.00 0.00 H new ATOM 0 HB2 GLU A 16 10.812 -0.721 -11.326 1.00 0.00 H new ATOM 0 HB3 GLU A 16 12.207 0.081 -10.633 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.315 -2.102 -10.235 1.00 0.00 H new ATOM 0 HG3 GLU A 16 11.893 -2.959 -10.795 1.00 0.00 H new ATOM 228 N GLY A 17 10.335 -2.920 -7.886 1.00 0.00 N ATOM 229 CA GLY A 17 9.699 -4.211 -7.658 1.00 0.00 C ATOM 230 C GLY A 17 8.684 -4.126 -6.522 1.00 0.00 C ATOM 231 O GLY A 17 7.558 -4.607 -6.646 1.00 0.00 O ATOM 0 H GLY A 17 10.790 -2.519 -7.066 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.203 -4.542 -8.570 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.457 -4.957 -7.419 1.00 0.00 H new ATOM 235 N GLU A 18 9.092 -3.513 -5.413 1.00 0.00 N ATOM 236 CA GLU A 18 8.208 -3.374 -4.260 1.00 0.00 C ATOM 237 C GLU A 18 7.030 -2.463 -4.590 1.00 0.00 C ATOM 238 O GLU A 18 5.895 -2.734 -4.197 1.00 0.00 O ATOM 239 CB GLU A 18 8.980 -2.795 -3.072 1.00 0.00 C ATOM 240 CG GLU A 18 10.011 -3.812 -2.582 1.00 0.00 C ATOM 241 CD GLU A 18 10.837 -3.212 -1.448 1.00 0.00 C ATOM 242 OE1 GLU A 18 10.570 -2.079 -1.084 1.00 0.00 O ATOM 243 OE2 GLU A 18 11.723 -3.896 -0.962 1.00 0.00 O1- ATOM 0 H GLU A 18 10.020 -3.108 -5.289 1.00 0.00 H new ATOM 0 HA GLU A 18 7.829 -4.363 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.478 -1.871 -3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 18 8.291 -2.544 -2.266 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.508 -4.716 -2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.665 -4.105 -3.404 1.00 0.00 H new ATOM 250 N CYS A 19 7.308 -1.381 -5.310 1.00 0.00 N ATOM 251 CA CYS A 19 6.263 -0.436 -5.683 1.00 0.00 C ATOM 252 C CYS A 19 5.361 -1.031 -6.759 1.00 0.00 C ATOM 253 O CYS A 19 4.909 -2.149 -6.575 1.00 0.00 O ATOM 254 CB CYS A 19 6.892 0.860 -6.199 1.00 0.00 C ATOM 255 SG CYS A 19 8.339 0.467 -7.213 1.00 0.00 S ATOM 256 OXT CYS A 19 5.135 -0.358 -7.752 1.00 0.00 O ATOM 0 H CYS A 19 8.241 -1.138 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 19 5.661 -0.221 -4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.165 1.421 -6.786 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.183 1.494 -5.362 1.00 0.00 H new ATOM 0 HG CYS A 19 7.968 -0.224 -8.249 1.00 0.00 H new