USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 1 SER N :NH3+ 176:sc= 1.21 (180deg=1.2) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.0397 K(o=-0.04,f=-2.2!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.559 9.064 0.084 1.00 0.00 N ATOM 2 CA SER A 1 -3.245 8.118 0.982 1.00 0.00 C ATOM 3 C SER A 1 -2.725 6.697 0.804 1.00 0.00 C ATOM 4 O SER A 1 -2.635 6.180 -0.308 1.00 0.00 O ATOM 5 CB SER A 1 -4.757 8.129 0.767 1.00 0.00 C ATOM 6 OG SER A 1 -5.352 7.344 1.778 1.00 0.00 O ATOM 0 H1 SER A 1 -2.984 10.008 0.184 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.551 9.111 0.334 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.657 8.742 -0.900 1.00 0.00 H new ATOM 0 HA SER A 1 -3.030 8.450 1.998 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.139 9.149 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.004 7.732 -0.218 1.00 0.00 H new ATOM 0 HG SER A 1 -6.325 7.339 1.659 1.00 0.00 H new ATOM 14 N TRP A 2 -2.371 6.035 1.905 1.00 0.00 N ATOM 15 CA TRP A 2 -2.055 4.608 1.891 1.00 0.00 C ATOM 16 C TRP A 2 -3.337 3.758 1.821 1.00 0.00 C ATOM 17 O TRP A 2 -4.252 3.931 2.622 1.00 0.00 O ATOM 18 CB TRP A 2 -1.194 4.267 3.114 1.00 0.00 C ATOM 19 CG TRP A 2 0.197 4.832 3.076 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.672 5.854 3.826 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.330 4.366 2.280 1.00 0.00 C ATOM 22 NE1 TRP A 2 2.018 6.036 3.562 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.492 5.094 2.669 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.495 3.358 1.307 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.768 4.797 2.159 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.769 3.041 0.797 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.905 3.751 1.227 1.00 0.00 C ATOM 0 H TRP A 2 -2.296 6.469 2.825 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.481 4.370 0.995 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.697 4.633 4.009 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.129 3.183 3.206 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.090 6.438 4.523 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.589 6.773 3.975 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.630 2.820 0.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.631 5.363 2.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.875 2.248 0.071 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.881 3.494 0.842 1.00 0.00 H new ATOM 38 N THR A 3 -3.413 2.838 0.851 1.00 0.00 N ATOM 39 CA THR A 3 -4.485 1.827 0.703 1.00 0.00 C ATOM 40 C THR A 3 -3.862 0.430 0.545 1.00 0.00 C ATOM 41 O THR A 3 -2.723 0.300 0.086 1.00 0.00 O ATOM 42 CB THR A 3 -5.403 2.197 -0.476 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.975 3.465 -0.238 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.572 1.229 -0.680 1.00 0.00 C ATOM 0 H THR A 3 -2.707 2.769 0.118 1.00 0.00 H new ATOM 0 HA THR A 3 -5.106 1.810 1.599 1.00 0.00 H new ATOM 0 HB THR A 3 -4.770 2.168 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.559 3.706 -0.987 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.172 1.557 -1.529 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.186 0.228 -0.874 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.191 1.212 0.217 1.00 0.00 H new ATOM 52 N TRP A 4 -4.554 -0.599 1.052 1.00 0.00 N ATOM 53 CA TRP A 4 -4.077 -1.984 1.068 1.00 0.00 C ATOM 54 C TRP A 4 -4.328 -2.716 -0.248 1.00 0.00 C ATOM 55 O TRP A 4 -5.463 -2.831 -0.716 1.00 0.00 O ATOM 56 CB TRP A 4 -4.744 -2.756 2.214 1.00 0.00 C ATOM 57 CG TRP A 4 -4.431 -4.227 2.295 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.181 -5.229 1.780 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.312 -4.881 2.961 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.628 -6.450 2.123 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.489 -6.292 2.884 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.176 -4.415 3.650 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.612 -7.193 3.506 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.275 -5.303 4.261 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.502 -6.689 4.209 1.00 0.00 C ATOM 0 H TRP A 4 -5.478 -0.488 1.470 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.998 -1.941 1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.452 -2.291 3.156 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.824 -2.640 2.122 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.076 -5.096 1.190 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.014 -7.353 1.848 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.993 -3.352 3.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.786 -8.257 3.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.405 -4.919 4.773 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.825 -7.367 4.708 1.00 0.00 H new ATOM 76 N GLU A 5 -3.270 -3.336 -0.771 1.00 0.00 N ATOM 77 CA GLU A 5 -3.331 -4.152 -1.962 1.00 0.00 C ATOM 78 C GLU A 5 -2.415 -5.368 -1.752 1.00 0.00 C ATOM 79 O GLU A 5 -1.233 -5.215 -1.452 1.00 0.00 O ATOM 80 CB GLU A 5 -2.966 -3.283 -3.174 1.00 0.00 C ATOM 81 CG GLU A 5 -3.063 -4.020 -4.514 1.00 0.00 C ATOM 82 CD GLU A 5 -2.697 -3.073 -5.657 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.480 -2.841 -5.839 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.635 -2.580 -6.321 1.00 0.00 O ATOM 0 H GLU A 5 -2.336 -3.278 -0.365 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.331 -4.539 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.625 -2.415 -3.199 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.950 -2.909 -3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.394 -4.880 -4.515 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.074 -4.402 -4.656 1.00 0.00 H new ATOM 91 N ASN A 6 -2.982 -6.575 -1.867 1.00 0.00 N ATOM 92 CA ASN A 6 -2.345 -7.896 -1.830 1.00 0.00 C ATOM 93 C ASN A 6 -1.084 -8.010 -0.944 1.00 0.00 C ATOM 94 O ASN A 6 0.025 -8.210 -1.438 1.00 0.00 O ATOM 95 CB ASN A 6 -2.094 -8.350 -3.282 1.00 0.00 C ATOM 96 CG ASN A 6 -3.339 -8.330 -4.165 1.00 0.00 C ATOM 97 OD1 ASN A 6 -4.454 -8.071 -3.735 1.00 0.00 O ATOM 98 ND2 ASN A 6 -3.180 -8.596 -5.443 1.00 0.00 N ATOM 0 H ASN A 6 -3.990 -6.659 -2.000 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.037 -8.573 -1.330 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.336 -7.706 -3.727 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.686 -9.361 -3.270 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.984 -8.586 -6.070 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.252 -8.813 -5.807 1.00 0.00 H new ATOM 105 N GLY A 7 -1.264 -7.970 0.384 1.00 0.00 N ATOM 106 CA GLY A 7 -0.160 -8.111 1.339 1.00 0.00 C ATOM 107 C GLY A 7 0.656 -6.840 1.602 1.00 0.00 C ATOM 108 O GLY A 7 1.564 -6.899 2.431 1.00 0.00 O ATOM 0 H GLY A 7 -2.175 -7.840 0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.567 -8.463 2.287 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.515 -8.885 0.975 1.00 0.00 H new ATOM 112 N LYS A 8 0.365 -5.710 0.937 1.00 0.00 N ATOM 113 CA LYS A 8 1.145 -4.471 1.064 1.00 0.00 C ATOM 114 C LYS A 8 0.266 -3.216 1.125 1.00 0.00 C ATOM 115 O LYS A 8 -0.934 -3.239 0.848 1.00 0.00 O ATOM 116 CB LYS A 8 2.150 -4.394 -0.110 1.00 0.00 C ATOM 117 CG LYS A 8 3.542 -3.884 0.304 1.00 0.00 C ATOM 118 CD LYS A 8 4.385 -4.972 0.988 1.00 0.00 C ATOM 119 CE LYS A 8 5.706 -4.394 1.504 1.00 0.00 C ATOM 120 NZ LYS A 8 6.664 -5.459 1.847 1.00 0.00 N ATOM 0 H LYS A 8 -0.422 -5.631 0.293 1.00 0.00 H new ATOM 0 HA LYS A 8 1.681 -4.501 2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.252 -5.384 -0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.746 -3.738 -0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.070 -3.520 -0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.429 -3.037 0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.824 -5.405 1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.587 -5.779 0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.140 -3.743 0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.516 -3.777 2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.547 -5.033 2.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.258 -6.065 2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.863 -6.032 1.002 1.00 0.00 H new ATOM 134 N TRP A 9 0.893 -2.088 1.458 1.00 0.00 N ATOM 135 CA TRP A 9 0.313 -0.755 1.333 1.00 0.00 C ATOM 136 C TRP A 9 0.891 -0.114 0.065 1.00 0.00 C ATOM 137 O TRP A 9 2.097 -0.196 -0.163 1.00 0.00 O ATOM 138 CB TRP A 9 0.609 0.069 2.600 1.00 0.00 C ATOM 139 CG TRP A 9 -0.079 -0.404 3.847 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.498 -1.073 4.870 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.467 -0.192 4.246 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.443 -1.315 5.854 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.663 -0.753 5.540 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.561 0.474 3.662 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.886 -0.653 6.225 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.793 0.583 4.333 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.955 0.025 5.613 1.00 0.00 C ATOM 0 H TRP A 9 1.842 -2.078 1.831 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.772 -0.799 1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.685 0.064 2.774 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.321 1.104 2.416 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.535 -1.373 4.912 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.258 -1.844 6.706 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.453 0.910 2.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.003 -1.090 7.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.618 1.098 3.863 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.901 0.117 6.126 1.00 0.00 H new ATOM 158 N THR A 10 0.046 0.531 -0.748 1.00 0.00 N ATOM 159 CA THR A 10 0.472 1.375 -1.878 1.00 0.00 C ATOM 160 C THR A 10 -0.111 2.787 -1.735 1.00 0.00 C ATOM 161 O THR A 10 -1.171 2.979 -1.125 1.00 0.00 O ATOM 162 CB THR A 10 0.194 0.708 -3.240 1.00 0.00 C ATOM 163 OG1 THR A 10 0.757 1.509 -4.251 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.276 0.504 -3.601 1.00 0.00 C ATOM 0 H THR A 10 -0.967 0.483 -0.641 1.00 0.00 H new ATOM 0 HA THR A 10 1.556 1.484 -1.848 1.00 0.00 H new ATOM 0 HB THR A 10 0.632 -0.287 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.591 1.098 -5.125 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.348 0.028 -4.579 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.750 -0.131 -2.852 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.781 1.470 -3.630 1.00 0.00 H new ATOM 172 N TRP A 11 0.643 3.792 -2.196 1.00 0.00 N ATOM 173 CA TRP A 11 0.305 5.209 -2.062 1.00 0.00 C ATOM 174 C TRP A 11 -0.622 5.647 -3.206 1.00 0.00 C ATOM 175 O TRP A 11 -0.177 5.884 -4.329 1.00 0.00 O ATOM 176 CB TRP A 11 1.592 6.054 -1.964 1.00 0.00 C ATOM 177 CG TRP A 11 1.401 7.529 -1.750 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.538 8.480 -2.702 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.030 8.244 -0.531 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.312 9.728 -2.152 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.978 9.641 -0.817 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.706 7.853 0.784 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.647 10.599 0.155 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.382 8.801 1.772 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.357 10.171 1.463 1.00 0.00 C ATOM 0 H TRP A 11 1.525 3.636 -2.684 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.248 5.372 -1.137 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.197 5.664 -1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.166 5.912 -2.880 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.787 8.293 -3.736 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.383 10.604 -2.669 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.706 6.803 1.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.616 11.648 -0.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.151 8.473 2.775 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.116 10.894 2.228 1.00 0.00 H new ATOM 196 N LYS A 12 -1.927 5.732 -2.914 1.00 0.00 N ATOM 197 CA LYS A 12 -3.002 6.119 -3.835 1.00 0.00 C ATOM 198 C LYS A 12 -3.384 7.586 -3.620 1.00 0.00 C ATOM 199 O LYS A 12 -3.583 8.050 -2.504 1.00 0.00 O ATOM 200 CB LYS A 12 -4.237 5.217 -3.619 1.00 0.00 C ATOM 201 CG LYS A 12 -4.022 3.714 -3.888 1.00 0.00 C ATOM 202 CD LYS A 12 -3.661 3.366 -5.343 1.00 0.00 C ATOM 203 CE LYS A 12 -4.848 3.505 -6.302 1.00 0.00 C ATOM 204 NZ LYS A 12 -4.396 3.513 -7.704 1.00 0.00 N ATOM 0 H LYS A 12 -2.279 5.521 -1.980 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.645 5.995 -4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.577 5.338 -2.591 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.041 5.572 -4.265 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.228 3.352 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.930 3.176 -3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.853 4.017 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.285 2.344 -5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.545 2.682 -6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.389 4.426 -6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.218 3.608 -8.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.750 4.313 -7.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.900 2.623 -7.914 1.00 0.00 H new HETATM 218 N NH2 A 13 -3.537 8.337 -4.700 1.00 0.00 N TER 221 NH2 A 13