USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 10 SER OG : rot -24:sc= 0.486 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HE2:sc= -2.59 K(o=-2.6,f=-3.6!) USER MOD Single : A 23 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 10 -5.972 7.273 -2.365 1.00 0.00 N ATOM 2 CA SER A 10 -4.750 6.739 -2.927 1.00 0.00 C ATOM 3 C SER A 10 -3.552 6.754 -1.955 1.00 0.00 C ATOM 4 O SER A 10 -2.587 6.064 -2.177 1.00 0.00 O ATOM 5 CB SER A 10 -4.443 7.523 -4.187 1.00 0.00 C ATOM 6 OG SER A 10 -4.696 8.910 -3.975 1.00 0.00 O ATOM 0 HA SER A 10 -4.909 5.683 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.401 7.375 -4.472 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.054 7.156 -5.011 1.00 0.00 H new ATOM 0 HG SER A 10 -5.342 9.017 -3.246 1.00 0.00 H new ATOM 12 N GLN A 11 -3.673 7.493 -0.868 1.00 0.00 N ATOM 13 CA GLN A 11 -2.649 7.660 0.136 1.00 0.00 C ATOM 14 C GLN A 11 -2.162 6.320 0.724 1.00 0.00 C ATOM 15 O GLN A 11 -0.954 6.109 0.890 1.00 0.00 O ATOM 16 CB GLN A 11 -3.269 8.508 1.237 1.00 0.00 C ATOM 17 CG GLN A 11 -2.429 8.666 2.453 1.00 0.00 C ATOM 18 CD GLN A 11 -3.162 9.390 3.557 1.00 0.00 C ATOM 19 OE1 GLN A 11 -3.101 10.608 3.673 1.00 0.00 O ATOM 20 NE2 GLN A 11 -3.871 8.656 4.357 1.00 0.00 N ATOM 0 H GLN A 11 -4.524 8.013 -0.656 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.772 8.128 -0.312 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.489 9.497 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.221 8.063 1.526 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.117 7.684 2.808 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.523 9.215 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.899 7.644 4.231 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.401 9.090 5.112 1.00 0.00 H new ATOM 29 N ASP A 12 -3.082 5.399 0.960 1.00 0.00 N ATOM 30 CA ASP A 12 -2.710 4.124 1.584 1.00 0.00 C ATOM 31 C ASP A 12 -1.994 3.255 0.597 1.00 0.00 C ATOM 32 O ASP A 12 -0.987 2.625 0.908 1.00 0.00 O ATOM 33 CB ASP A 12 -3.927 3.381 2.113 1.00 0.00 C ATOM 34 CG ASP A 12 -3.532 2.179 2.944 1.00 0.00 C ATOM 35 OD1 ASP A 12 -3.017 2.373 4.073 1.00 0.00 O ATOM 36 OD2 ASP A 12 -3.740 1.024 2.521 1.00 0.00 O ATOM 0 H ASP A 12 -4.072 5.498 0.738 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.054 4.352 2.424 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.532 4.057 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.548 3.058 1.277 1.00 0.00 H new ATOM 41 N TYR A 13 -2.500 3.278 -0.604 1.00 0.00 N ATOM 42 CA TYR A 13 -1.984 2.501 -1.701 1.00 0.00 C ATOM 43 C TYR A 13 -0.621 2.967 -2.083 1.00 0.00 C ATOM 44 O TYR A 13 0.290 2.169 -2.292 1.00 0.00 O ATOM 45 CB TYR A 13 -2.900 2.669 -2.888 1.00 0.00 C ATOM 46 CG TYR A 13 -2.444 1.965 -4.129 1.00 0.00 C ATOM 47 CD1 TYR A 13 -1.727 2.637 -5.123 1.00 0.00 C ATOM 48 CD2 TYR A 13 -2.730 0.640 -4.308 1.00 0.00 C ATOM 49 CE1 TYR A 13 -1.321 1.989 -6.256 1.00 0.00 C ATOM 50 CE2 TYR A 13 -2.322 -0.028 -5.447 1.00 0.00 C ATOM 51 CZ TYR A 13 -1.617 0.656 -6.420 1.00 0.00 C ATOM 52 OH TYR A 13 -1.205 -0.002 -7.565 1.00 0.00 O ATOM 0 H TYR A 13 -3.304 3.852 -0.856 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.929 1.456 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.891 2.302 -2.621 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.001 3.732 -3.105 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.490 3.683 -4.994 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.283 0.108 -3.548 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.771 2.521 -7.018 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.552 -1.075 -5.576 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.492 -0.938 -7.526 1.00 0.00 H new ATOM 62 N LEU A 14 -0.504 4.253 -2.181 1.00 0.00 N ATOM 63 CA LEU A 14 0.673 4.898 -2.632 1.00 0.00 C ATOM 64 C LEU A 14 1.809 4.584 -1.706 1.00 0.00 C ATOM 65 O LEU A 14 2.862 4.188 -2.137 1.00 0.00 O ATOM 66 CB LEU A 14 0.424 6.375 -2.674 1.00 0.00 C ATOM 67 CG LEU A 14 1.324 7.189 -3.574 1.00 0.00 C ATOM 68 CD1 LEU A 14 1.093 6.782 -5.015 1.00 0.00 C ATOM 69 CD2 LEU A 14 1.058 8.665 -3.386 1.00 0.00 C ATOM 0 H LEU A 14 -1.255 4.899 -1.939 1.00 0.00 H new ATOM 0 HA LEU A 14 0.936 4.546 -3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.607 6.538 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.514 6.764 -1.660 1.00 0.00 H new ATOM 0 HG LEU A 14 2.365 6.998 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.741 7.368 -5.667 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.320 5.723 -5.135 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.052 6.962 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.714 9.239 -4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.019 8.882 -3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.250 8.940 -2.349 1.00 0.00 H new ATOM 81 N SER A 15 1.562 4.714 -0.435 1.00 0.00 N ATOM 82 CA SER A 15 2.564 4.404 0.561 1.00 0.00 C ATOM 83 C SER A 15 2.891 2.884 0.539 1.00 0.00 C ATOM 84 O SER A 15 4.064 2.479 0.669 1.00 0.00 O ATOM 85 CB SER A 15 2.058 4.851 1.944 1.00 0.00 C ATOM 86 OG SER A 15 3.048 4.717 2.953 1.00 0.00 O ATOM 0 H SER A 15 0.671 5.034 -0.055 1.00 0.00 H new ATOM 0 HA SER A 15 3.486 4.941 0.338 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.736 5.891 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.184 4.260 2.216 1.00 0.00 H new ATOM 0 HG SER A 15 2.682 5.014 3.812 1.00 0.00 H new ATOM 92 N ASP A 16 1.861 2.072 0.313 1.00 0.00 N ATOM 93 CA ASP A 16 1.973 0.601 0.300 1.00 0.00 C ATOM 94 C ASP A 16 2.858 0.126 -0.798 1.00 0.00 C ATOM 95 O ASP A 16 3.915 -0.476 -0.567 1.00 0.00 O ATOM 96 CB ASP A 16 0.619 -0.040 0.036 1.00 0.00 C ATOM 97 CG ASP A 16 0.618 -1.544 0.169 1.00 0.00 C ATOM 98 OD1 ASP A 16 0.295 -2.219 -0.804 1.00 0.00 O ATOM 99 OD2 ASP A 16 0.954 -2.088 1.246 1.00 0.00 O ATOM 0 H ASP A 16 0.916 2.410 0.132 1.00 0.00 H new ATOM 0 HA ASP A 16 2.374 0.324 1.275 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.111 0.377 0.730 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.292 0.226 -0.969 1.00 0.00 H new ATOM 104 N HIS A 17 2.452 0.415 -2.004 1.00 0.00 N ATOM 105 CA HIS A 17 3.119 -0.153 -3.113 1.00 0.00 C ATOM 106 C HIS A 17 4.521 0.427 -3.254 1.00 0.00 C ATOM 107 O HIS A 17 5.415 -0.225 -3.737 1.00 0.00 O ATOM 108 CB HIS A 17 2.309 -0.069 -4.429 1.00 0.00 C ATOM 109 CG HIS A 17 2.255 1.280 -5.098 1.00 0.00 C ATOM 110 ND1 HIS A 17 2.127 1.446 -6.450 1.00 0.00 N ATOM 111 CD2 HIS A 17 2.305 2.527 -4.579 1.00 0.00 C ATOM 112 CE1 HIS A 17 2.099 2.745 -6.703 1.00 0.00 C ATOM 113 NE2 HIS A 17 2.203 3.455 -5.599 1.00 0.00 N ATOM 0 H HIS A 17 1.672 1.033 -2.229 1.00 0.00 H new ATOM 0 HA HIS A 17 3.215 -1.220 -2.911 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.730 -0.784 -5.136 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.288 -0.389 -4.222 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.064 0.699 -7.142 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.409 2.762 -3.530 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.003 3.169 -7.691 1.00 0.00 H new ATOM 121 N LEU A 18 4.685 1.662 -2.782 1.00 0.00 N ATOM 122 CA LEU A 18 5.941 2.367 -2.822 1.00 0.00 C ATOM 123 C LEU A 18 6.949 1.686 -1.938 1.00 0.00 C ATOM 124 O LEU A 18 8.096 1.478 -2.353 1.00 0.00 O ATOM 125 CB LEU A 18 5.701 3.835 -2.396 1.00 0.00 C ATOM 126 CG LEU A 18 6.879 4.826 -2.290 1.00 0.00 C ATOM 127 CD1 LEU A 18 7.642 4.616 -1.005 1.00 0.00 C ATOM 128 CD2 LEU A 18 7.799 4.721 -3.499 1.00 0.00 C ATOM 0 H LEU A 18 3.930 2.199 -2.357 1.00 0.00 H new ATOM 0 HA LEU A 18 6.346 2.359 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.986 4.261 -3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.213 3.811 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 18 6.468 5.835 -2.277 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.468 5.326 -0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.975 4.771 -0.157 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.035 3.600 -0.977 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.619 5.431 -3.395 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.201 3.710 -3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.236 4.946 -4.405 1.00 0.00 H new ATOM 140 N TRP A 19 6.522 1.307 -0.730 1.00 0.00 N ATOM 141 CA TRP A 19 7.438 0.719 0.212 1.00 0.00 C ATOM 142 C TRP A 19 7.980 -0.564 -0.373 1.00 0.00 C ATOM 143 O TRP A 19 9.190 -0.829 -0.338 1.00 0.00 O ATOM 144 CB TRP A 19 6.785 0.503 1.632 1.00 0.00 C ATOM 145 CG TRP A 19 6.266 -0.884 1.967 1.00 0.00 C ATOM 146 CD1 TRP A 19 4.985 -1.264 2.046 1.00 0.00 C ATOM 147 CD2 TRP A 19 7.044 -2.050 2.281 1.00 0.00 C ATOM 148 NE1 TRP A 19 4.906 -2.592 2.383 1.00 0.00 N ATOM 149 CE2 TRP A 19 6.166 -3.090 2.529 1.00 0.00 C ATOM 150 CE3 TRP A 19 8.393 -2.292 2.363 1.00 0.00 C ATOM 151 CZ2 TRP A 19 6.609 -4.369 2.856 1.00 0.00 C ATOM 152 CZ3 TRP A 19 8.836 -3.550 2.682 1.00 0.00 C ATOM 153 CH2 TRP A 19 7.947 -4.574 2.927 1.00 0.00 C ATOM 0 H TRP A 19 5.562 1.400 -0.398 1.00 0.00 H new ATOM 0 HA TRP A 19 8.264 1.409 0.381 1.00 0.00 H new ATOM 0 HB2 TRP A 19 7.524 0.776 2.386 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.956 1.204 1.730 1.00 0.00 H new ATOM 0 HD1 TRP A 19 4.137 -0.619 1.870 1.00 0.00 H new ATOM 0 HE1 TRP A 19 4.043 -3.121 2.505 1.00 0.00 H new ATOM 0 HE3 TRP A 19 9.100 -1.497 2.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 5.910 -5.170 3.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.897 -3.741 2.742 1.00 0.00 H new ATOM 0 HH2 TRP A 19 8.322 -5.555 3.179 1.00 0.00 H new ATOM 164 N ARG A 20 7.087 -1.342 -0.931 1.00 0.00 N ATOM 165 CA ARG A 20 7.434 -2.596 -1.474 1.00 0.00 C ATOM 166 C ARG A 20 8.233 -2.432 -2.760 1.00 0.00 C ATOM 167 O ARG A 20 9.128 -3.195 -3.028 1.00 0.00 O ATOM 168 CB ARG A 20 6.190 -3.372 -1.664 1.00 0.00 C ATOM 169 CG ARG A 20 6.345 -4.860 -1.538 1.00 0.00 C ATOM 170 CD ARG A 20 5.098 -5.383 -0.888 1.00 0.00 C ATOM 171 NE ARG A 20 3.909 -4.982 -1.660 1.00 0.00 N ATOM 172 CZ ARG A 20 2.870 -4.270 -1.194 1.00 0.00 C ATOM 173 NH1 ARG A 20 2.767 -3.985 0.101 1.00 0.00 N ATOM 174 NH2 ARG A 20 1.926 -3.871 -2.027 1.00 0.00 N ATOM 0 H ARG A 20 6.098 -1.106 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 20 8.086 -3.143 -0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.454 -3.035 -0.934 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.786 -3.146 -2.651 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.488 -5.316 -2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.223 -5.106 -0.940 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.145 -6.470 -0.819 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.024 -5.002 0.130 1.00 0.00 H new ATOM 0 HE ARG A 20 3.872 -5.271 -2.637 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.482 -4.308 0.753 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.973 -3.443 0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.989 -4.104 -3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.134 -3.330 -1.679 1.00 0.00 H new ATOM 188 N ALA A 21 7.926 -1.394 -3.519 1.00 0.00 N ATOM 189 CA ALA A 21 8.629 -1.100 -4.758 1.00 0.00 C ATOM 190 C ALA A 21 10.096 -0.750 -4.484 1.00 0.00 C ATOM 191 O ALA A 21 10.966 -1.006 -5.314 1.00 0.00 O ATOM 192 CB ALA A 21 7.933 0.030 -5.539 1.00 0.00 C ATOM 0 H ALA A 21 7.184 -0.731 -3.295 1.00 0.00 H new ATOM 0 HA ALA A 21 8.603 -1.997 -5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.482 0.227 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.913 -0.269 -5.781 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.911 0.933 -4.930 1.00 0.00 H new ATOM 198 N LEU A 22 10.372 -0.181 -3.320 1.00 0.00 N ATOM 199 CA LEU A 22 11.738 0.174 -2.971 1.00 0.00 C ATOM 200 C LEU A 22 12.446 -0.995 -2.256 1.00 0.00 C ATOM 201 O LEU A 22 13.664 -1.161 -2.363 1.00 0.00 O ATOM 202 CB LEU A 22 11.743 1.461 -2.121 1.00 0.00 C ATOM 203 CG LEU A 22 11.456 1.330 -0.624 1.00 0.00 C ATOM 204 CD1 LEU A 22 12.746 1.267 0.162 1.00 0.00 C ATOM 205 CD2 LEU A 22 10.583 2.450 -0.123 1.00 0.00 C ATOM 0 H LEU A 22 9.676 0.043 -2.608 1.00 0.00 H new ATOM 0 HA LEU A 22 12.300 0.372 -3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 22 12.719 1.933 -2.235 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.007 2.144 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 22 10.911 0.398 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.521 1.174 1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 22 13.328 0.404 -0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 22 13.321 2.177 -0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.402 2.321 0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 22 11.082 3.404 -0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.632 2.437 -0.656 1.00 0.00 H new ATOM 217 N ASN A 23 11.678 -1.804 -1.537 1.00 0.00 N ATOM 218 CA ASN A 23 12.246 -2.942 -0.800 1.00 0.00 C ATOM 219 C ASN A 23 12.345 -4.191 -1.634 1.00 0.00 C ATOM 220 O ASN A 23 13.071 -5.120 -1.288 1.00 0.00 O ATOM 221 CB ASN A 23 11.508 -3.229 0.517 1.00 0.00 C ATOM 222 CG ASN A 23 11.922 -2.281 1.625 1.00 0.00 C ATOM 223 OD1 ASN A 23 12.854 -2.572 2.387 1.00 0.00 O ATOM 224 ND2 ASN A 23 11.271 -1.153 1.716 1.00 0.00 N ATOM 0 H ASN A 23 10.667 -1.701 -1.444 1.00 0.00 H new ATOM 0 HA ASN A 23 13.261 -2.635 -0.548 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.433 -3.147 0.354 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.707 -4.255 0.826 1.00 0.00 H new ATOM 0 HD21 ASN A 23 11.525 -0.474 2.434 1.00 0.00 H new ATOM 0 HD22 ASN A 23 10.509 -0.950 1.069 1.00 0.00 H new ATOM 231 N ALA A 24 11.628 -4.231 -2.705 1.00 0.00 N ATOM 232 CA ALA A 24 11.671 -5.359 -3.584 1.00 0.00 C ATOM 233 C ALA A 24 11.891 -4.861 -4.991 1.00 0.00 C ATOM 234 O ALA A 24 10.964 -4.903 -5.811 1.00 0.00 O ATOM 235 CB ALA A 24 10.384 -6.179 -3.470 1.00 0.00 C ATOM 236 OXT ALA A 24 12.988 -4.344 -5.268 1.00 0.00 O ATOM 0 H ALA A 24 10.996 -3.487 -2.999 1.00 0.00 H new ATOM 0 HA ALA A 24 12.493 -6.019 -3.308 1.00 0.00 H new ATOM 0 HB1 ALA A 24 10.435 -7.033 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.268 -6.534 -2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.531 -5.556 -3.737 1.00 0.00 H new TER 242 ALA A 24