USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 194 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 1 THR N :NH3+ -110:sc= 0.161 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.392 USER MOD Single : A 3 HIS : no HE2:sc= -0.109 K(o=-0.11,f=-3.4!) USER MOD Single : A 5 MET CE :methyl -179:sc= 0 (180deg=-0.00193) USER MOD Single : A 9 MET CE :methyl -177:sc= -0.565 (180deg=-0.649) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 MET CE :methyl 179:sc= -0.215 (180deg=-0.225) USER MOD Single : A 12 ASN : amide:sc= -0.135 X(o=-0.13,f=-0.17) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.489 F(o=-1.9,f=-0.49) USER MOD Single : A 29 GLN : amide:sc= 0.882 K(o=0.88,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -4.649 19.472 3.495 1.00 0.00 N ATOM 2 CA THR A 1 -3.228 19.452 3.105 1.00 0.00 C ATOM 3 C THR A 1 -2.756 18.004 3.212 1.00 0.00 C ATOM 4 O THR A 1 -3.617 17.128 3.200 1.00 0.00 O ATOM 5 CB THR A 1 -2.379 20.472 3.896 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.047 20.472 3.415 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.365 20.214 5.409 1.00 0.00 C ATOM 0 H1 THR A 1 -5.236 19.664 2.658 1.00 0.00 H new ATOM 0 H2 THR A 1 -4.911 18.550 3.898 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.804 20.216 4.205 1.00 0.00 H new ATOM 0 HA THR A 1 -3.100 19.786 2.075 1.00 0.00 H new ATOM 0 HB THR A 1 -2.848 21.443 3.739 1.00 0.00 H new ATOM 0 HG1 THR A 1 -0.517 21.123 3.921 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.750 20.968 5.901 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.382 20.266 5.796 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.953 19.224 5.606 1.00 0.00 H new ATOM 14 N GLY A 2 -1.448 17.768 3.323 1.00 0.00 N ATOM 15 CA GLY A 2 -0.843 16.444 3.373 1.00 0.00 C ATOM 16 C GLY A 2 0.022 16.247 2.132 1.00 0.00 C ATOM 17 O GLY A 2 -0.449 16.436 1.008 1.00 0.00 O ATOM 0 H GLY A 2 -0.762 18.520 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.238 16.340 4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.617 15.678 3.418 1.00 0.00 H new ATOM 20 N HIS A 3 1.305 15.929 2.319 1.00 0.00 N ATOM 21 CA HIS A 3 2.242 15.591 1.255 1.00 0.00 C ATOM 22 C HIS A 3 3.164 14.494 1.782 1.00 0.00 C ATOM 23 O HIS A 3 3.089 14.161 2.960 1.00 0.00 O ATOM 24 CB HIS A 3 3.117 16.796 0.878 1.00 0.00 C ATOM 25 CG HIS A 3 2.432 18.127 0.651 1.00 0.00 C ATOM 26 ND1 HIS A 3 1.163 18.335 0.152 1.00 0.00 N ATOM 27 CD2 HIS A 3 2.945 19.348 0.994 1.00 0.00 C ATOM 28 CE1 HIS A 3 0.904 19.653 0.199 1.00 0.00 C ATOM 29 NE2 HIS A 3 1.978 20.289 0.702 1.00 0.00 N ATOM 0 H HIS A 3 1.730 15.900 3.246 1.00 0.00 H new ATOM 0 HA HIS A 3 1.680 15.275 0.376 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.857 16.931 1.667 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.662 16.542 -0.031 1.00 0.00 H new ATOM 0 HD1 HIS A 3 0.530 17.613 -0.193 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.922 19.539 1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.015 20.124 -0.115 1.00 0.00 H new ATOM 37 N ARG A 4 4.067 14.013 0.921 1.00 0.00 N ATOM 38 CA ARG A 4 5.159 13.110 1.253 1.00 0.00 C ATOM 39 C ARG A 4 4.668 11.869 2.011 1.00 0.00 C ATOM 40 O ARG A 4 4.769 11.785 3.229 1.00 0.00 O ATOM 41 CB ARG A 4 6.272 13.834 2.007 1.00 0.00 C ATOM 42 CG ARG A 4 6.766 15.096 1.285 1.00 0.00 C ATOM 43 CD ARG A 4 8.146 15.496 1.809 1.00 0.00 C ATOM 44 NE ARG A 4 8.616 16.770 1.232 1.00 0.00 N ATOM 45 CZ ARG A 4 8.479 17.987 1.786 1.00 0.00 C ATOM 46 NH1 ARG A 4 7.782 18.134 2.920 1.00 0.00 N ATOM 47 NH2 ARG A 4 9.034 19.055 1.201 1.00 0.00 N ATOM 0 H ARG A 4 4.050 14.257 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 4 5.582 12.756 0.313 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.913 14.107 2.999 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.110 13.152 2.148 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.815 14.914 0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.060 15.912 1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 4 8.109 15.583 2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.863 14.708 1.577 1.00 0.00 H new ATOM 0 HE ARG A 4 9.089 16.723 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.354 17.322 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.679 19.058 3.339 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.561 18.946 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.930 19.978 1.622 1.00 0.00 H new ATOM 58 N MET A 5 4.129 10.917 1.251 1.00 0.00 N ATOM 59 CA MET A 5 3.402 9.760 1.757 1.00 0.00 C ATOM 60 C MET A 5 2.162 10.207 2.538 1.00 0.00 C ATOM 61 O MET A 5 1.866 9.759 3.641 1.00 0.00 O ATOM 62 CB MET A 5 4.329 8.741 2.431 1.00 0.00 C ATOM 63 CG MET A 5 3.612 7.421 2.760 1.00 0.00 C ATOM 64 SD MET A 5 3.896 6.798 4.437 1.00 0.00 S ATOM 65 CE MET A 5 5.676 6.501 4.382 1.00 0.00 C ATOM 0 H MET A 5 4.190 10.933 0.233 1.00 0.00 H new ATOM 0 HA MET A 5 2.997 9.180 0.928 1.00 0.00 H new ATOM 0 HB2 MET A 5 5.177 8.537 1.777 1.00 0.00 H new ATOM 0 HB3 MET A 5 4.731 9.171 3.348 1.00 0.00 H new ATOM 0 HG2 MET A 5 2.541 7.561 2.616 1.00 0.00 H new ATOM 0 HG3 MET A 5 3.933 6.662 2.047 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.007 6.096 5.338 1.00 0.00 H new ATOM 0 HE2 MET A 5 5.902 5.788 3.589 1.00 0.00 H new ATOM 0 HE3 MET A 5 6.195 7.439 4.186 1.00 0.00 H new ATOM 73 N ALA A 6 1.426 11.097 1.873 1.00 0.00 N ATOM 74 CA ALA A 6 0.043 11.436 2.167 1.00 0.00 C ATOM 75 C ALA A 6 -0.835 10.543 1.305 1.00 0.00 C ATOM 76 O ALA A 6 -1.870 10.030 1.728 1.00 0.00 O ATOM 77 CB ALA A 6 -0.213 12.879 1.749 1.00 0.00 C ATOM 0 H ALA A 6 1.798 11.621 1.081 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.166 11.307 3.229 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.248 13.142 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.453 13.542 2.301 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.027 12.987 0.680 1.00 0.00 H new ATOM 83 N TRP A 7 -0.397 10.431 0.049 1.00 0.00 N ATOM 84 CA TRP A 7 -1.056 9.687 -1.000 1.00 0.00 C ATOM 85 C TRP A 7 -1.528 8.314 -0.556 1.00 0.00 C ATOM 86 O TRP A 7 -2.620 7.912 -0.940 1.00 0.00 O ATOM 87 CB TRP A 7 -0.183 9.660 -2.266 1.00 0.00 C ATOM 88 CG TRP A 7 1.306 9.565 -2.065 1.00 0.00 C ATOM 89 CD1 TRP A 7 2.162 10.612 -2.083 1.00 0.00 C ATOM 90 CD2 TRP A 7 2.125 8.399 -1.741 1.00 0.00 C ATOM 91 NE1 TRP A 7 3.443 10.179 -1.821 1.00 0.00 N ATOM 92 CE2 TRP A 7 3.469 8.832 -1.539 1.00 0.00 C ATOM 93 CE3 TRP A 7 1.867 7.025 -1.560 1.00 0.00 C ATOM 94 CZ2 TRP A 7 4.481 7.970 -1.092 1.00 0.00 C ATOM 95 CZ3 TRP A 7 2.871 6.149 -1.105 1.00 0.00 C ATOM 96 CH2 TRP A 7 4.166 6.628 -0.834 1.00 0.00 C ATOM 0 H TRP A 7 0.463 10.879 -0.267 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.977 10.213 -1.252 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.497 8.814 -2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.391 10.563 -2.841 1.00 0.00 H new ATOM 0 HD1 TRP A 7 1.882 11.637 -2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 7 4.267 10.780 -1.834 1.00 0.00 H new ATOM 0 HE3 TRP A 7 0.882 6.637 -1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 5.488 8.334 -0.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.646 5.102 -0.963 1.00 0.00 H new ATOM 0 HH2 TRP A 7 4.915 5.964 -0.429 1.00 0.00 H new ATOM 104 N ASP A 8 -0.739 7.625 0.265 1.00 0.00 N ATOM 105 CA ASP A 8 -1.220 6.475 1.008 1.00 0.00 C ATOM 106 C ASP A 8 -1.139 6.829 2.488 1.00 0.00 C ATOM 107 O ASP A 8 -0.514 7.825 2.855 1.00 0.00 O ATOM 108 CB ASP A 8 -0.419 5.215 0.669 1.00 0.00 C ATOM 109 CG ASP A 8 -1.296 3.985 0.825 1.00 0.00 C ATOM 110 OD1 ASP A 8 -1.794 3.777 1.953 1.00 0.00 O ATOM 111 OD2 ASP A 8 -1.490 3.302 -0.201 1.00 0.00 O ATOM 0 H ASP A 8 0.242 7.850 0.430 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.251 6.246 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.043 5.277 -0.352 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.449 5.139 1.324 1.00 0.00 H new ATOM 115 N MET A 9 -1.776 6.024 3.331 1.00 0.00 N ATOM 116 CA MET A 9 -1.756 6.109 4.781 1.00 0.00 C ATOM 117 C MET A 9 -2.619 7.264 5.295 1.00 0.00 C ATOM 118 O MET A 9 -3.454 7.044 6.169 1.00 0.00 O ATOM 119 CB MET A 9 -0.308 6.125 5.289 1.00 0.00 C ATOM 120 CG MET A 9 -0.182 5.633 6.734 1.00 0.00 C ATOM 121 SD MET A 9 1.519 5.482 7.345 1.00 0.00 S ATOM 122 CE MET A 9 2.193 4.238 6.214 1.00 0.00 C ATOM 0 H MET A 9 -2.353 5.251 2.998 1.00 0.00 H new ATOM 0 HA MET A 9 -2.219 5.216 5.200 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.306 5.499 4.642 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.086 7.139 5.219 1.00 0.00 H new ATOM 0 HG2 MET A 9 -0.726 6.318 7.384 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.669 4.661 6.815 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.218 4.003 6.501 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.586 3.334 6.263 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.182 4.628 5.196 1.00 0.00 H new ATOM 130 N MET A 10 -2.455 8.479 4.757 1.00 0.00 N ATOM 131 CA MET A 10 -3.376 9.572 5.051 1.00 0.00 C ATOM 132 C MET A 10 -4.637 9.433 4.194 1.00 0.00 C ATOM 133 O MET A 10 -5.743 9.402 4.731 1.00 0.00 O ATOM 134 CB MET A 10 -2.721 10.950 4.867 1.00 0.00 C ATOM 135 CG MET A 10 -1.436 11.116 5.686 1.00 0.00 C ATOM 136 SD MET A 10 -0.724 12.782 5.590 1.00 0.00 S ATOM 137 CE MET A 10 0.823 12.514 6.480 1.00 0.00 C ATOM 0 H MET A 10 -1.697 8.724 4.120 1.00 0.00 H new ATOM 0 HA MET A 10 -3.655 9.504 6.103 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.495 11.101 3.811 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.431 11.725 5.154 1.00 0.00 H new ATOM 0 HG2 MET A 10 -1.647 10.879 6.729 1.00 0.00 H new ATOM 0 HG3 MET A 10 -0.697 10.394 5.338 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.389 13.445 6.515 1.00 0.00 H new ATOM 0 HE2 MET A 10 0.606 12.183 7.496 1.00 0.00 H new ATOM 0 HE3 MET A 10 1.410 11.752 5.968 1.00 0.00 H new ATOM 145 N MET A 11 -4.498 9.379 2.863 1.00 0.00 N ATOM 146 CA MET A 11 -5.664 9.348 1.994 1.00 0.00 C ATOM 147 C MET A 11 -6.246 7.932 1.919 1.00 0.00 C ATOM 148 O MET A 11 -5.603 7.022 1.401 1.00 0.00 O ATOM 149 CB MET A 11 -5.316 9.864 0.595 1.00 0.00 C ATOM 150 CG MET A 11 -4.772 11.296 0.553 1.00 0.00 C ATOM 151 SD MET A 11 -5.324 12.273 -0.872 1.00 0.00 S ATOM 152 CE MET A 11 -4.834 11.209 -2.250 1.00 0.00 C ATOM 0 H MET A 11 -3.601 9.356 2.378 1.00 0.00 H new ATOM 0 HA MET A 11 -6.421 10.007 2.420 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.577 9.197 0.151 1.00 0.00 H new ATOM 0 HB3 MET A 11 -6.209 9.811 -0.028 1.00 0.00 H new ATOM 0 HG2 MET A 11 -5.070 11.811 1.467 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.683 11.257 0.550 1.00 0.00 H new ATOM 0 HE1 MET A 11 -5.127 11.674 -3.191 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.753 11.069 -2.235 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.326 10.241 -2.155 1.00 0.00 H new ATOM 160 N ASN A 12 -7.481 7.744 2.395 1.00 0.00 N ATOM 161 CA ASN A 12 -8.178 6.462 2.341 1.00 0.00 C ATOM 162 C ASN A 12 -9.137 6.428 1.151 1.00 0.00 C ATOM 163 O ASN A 12 -10.353 6.506 1.310 1.00 0.00 O ATOM 164 CB ASN A 12 -8.916 6.215 3.655 1.00 0.00 C ATOM 165 CG ASN A 12 -9.386 4.762 3.788 1.00 0.00 C ATOM 166 OD1 ASN A 12 -8.975 4.064 4.707 1.00 0.00 O ATOM 167 ND2 ASN A 12 -10.228 4.270 2.882 1.00 0.00 N ATOM 0 H ASN A 12 -8.027 8.486 2.832 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.449 5.663 2.204 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.261 6.461 4.490 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.776 6.881 3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -10.539 3.301 2.948 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.562 4.862 2.122 1.00 0.00 H new ATOM 173 N TRP A 13 -8.591 6.260 -0.046 1.00 0.00 N ATOM 174 CA TRP A 13 -9.366 6.024 -1.263 1.00 0.00 C ATOM 175 C TRP A 13 -9.772 4.552 -1.280 1.00 0.00 C ATOM 176 O TRP A 13 -10.943 4.204 -1.160 1.00 0.00 O ATOM 177 CB TRP A 13 -8.535 6.417 -2.500 1.00 0.00 C ATOM 178 CG TRP A 13 -7.047 6.362 -2.325 1.00 0.00 C ATOM 179 CD1 TRP A 13 -6.346 7.300 -1.656 1.00 0.00 C ATOM 180 CD2 TRP A 13 -6.093 5.292 -2.622 1.00 0.00 C ATOM 181 NE1 TRP A 13 -5.048 6.883 -1.501 1.00 0.00 N ATOM 182 CE2 TRP A 13 -4.837 5.643 -2.051 1.00 0.00 C ATOM 183 CE3 TRP A 13 -6.177 4.026 -3.236 1.00 0.00 C ATOM 184 CZ2 TRP A 13 -3.724 4.794 -2.084 1.00 0.00 C ATOM 185 CZ3 TRP A 13 -5.060 3.171 -3.290 1.00 0.00 C ATOM 186 CH2 TRP A 13 -3.835 3.551 -2.719 1.00 0.00 C ATOM 0 H TRP A 13 -7.584 6.284 -0.204 1.00 0.00 H new ATOM 0 HA TRP A 13 -10.267 6.638 -1.284 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.810 5.759 -3.324 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -8.811 7.430 -2.794 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.746 8.237 -1.297 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.325 7.430 -1.033 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -7.112 3.707 -3.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -2.793 5.094 -1.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -5.146 2.211 -3.777 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.983 2.889 -2.769 1.00 0.00 H new ATOM 194 N SER A 14 -8.759 3.698 -1.393 1.00 0.00 N ATOM 195 CA SER A 14 -8.803 2.251 -1.252 1.00 0.00 C ATOM 196 C SER A 14 -7.360 1.729 -1.270 1.00 0.00 C ATOM 197 O SER A 14 -6.968 1.086 -2.241 1.00 0.00 O ATOM 198 CB SER A 14 -9.658 1.602 -2.348 1.00 0.00 C ATOM 199 OG SER A 14 -9.910 0.246 -2.029 1.00 0.00 O ATOM 0 H SER A 14 -7.816 4.027 -1.601 1.00 0.00 H new ATOM 0 HA SER A 14 -9.277 1.985 -0.307 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.600 2.140 -2.452 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.145 1.669 -3.308 1.00 0.00 H new ATOM 0 HG SER A 14 -10.458 -0.159 -2.733 1.00 0.00 H new ATOM 204 N PRO A 15 -6.551 2.023 -0.237 1.00 0.00 N ATOM 205 CA PRO A 15 -5.219 1.465 -0.002 1.00 0.00 C ATOM 206 C PRO A 15 -5.279 -0.043 0.269 1.00 0.00 C ATOM 207 O PRO A 15 -4.823 -0.514 1.309 1.00 0.00 O ATOM 208 CB PRO A 15 -4.645 2.285 1.169 1.00 0.00 C ATOM 209 CG PRO A 15 -5.864 2.859 1.877 1.00 0.00 C ATOM 210 CD PRO A 15 -6.813 3.084 0.711 1.00 0.00 C ATOM 0 HA PRO A 15 -4.571 1.543 -0.875 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.057 1.659 1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.986 3.076 0.812 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.275 2.167 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.634 3.785 2.404 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.851 3.060 1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.646 4.061 0.257 1.00 0.00 H new ATOM 215 N THR A 16 -5.827 -0.795 -0.691 1.00 0.00 N ATOM 216 CA THR A 16 -6.159 -2.212 -0.617 1.00 0.00 C ATOM 217 C THR A 16 -5.048 -3.014 0.042 1.00 0.00 C ATOM 218 O THR A 16 -5.201 -3.474 1.169 1.00 0.00 O ATOM 219 CB THR A 16 -6.446 -2.765 -2.017 1.00 0.00 C ATOM 220 OG1 THR A 16 -5.428 -2.353 -2.911 1.00 0.00 O ATOM 221 CG2 THR A 16 -7.810 -2.291 -2.517 1.00 0.00 C ATOM 0 H THR A 16 -6.064 -0.398 -1.600 1.00 0.00 H new ATOM 0 HA THR A 16 -7.053 -2.309 -0.001 1.00 0.00 H new ATOM 0 HB THR A 16 -6.461 -3.854 -1.966 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.614 -2.710 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.993 -2.695 -3.513 1.00 0.00 H new ATOM 0 HG22 THR A 16 -8.588 -2.637 -1.836 1.00 0.00 H new ATOM 0 HG23 THR A 16 -7.824 -1.202 -2.560 1.00 0.00 H new ATOM 229 N ALA A 17 -3.929 -3.194 -0.665 1.00 0.00 N ATOM 230 CA ALA A 17 -2.785 -3.841 -0.051 1.00 0.00 C ATOM 231 C ALA A 17 -2.079 -2.902 0.893 1.00 0.00 C ATOM 232 O ALA A 17 -1.523 -3.391 1.854 1.00 0.00 O ATOM 233 CB ALA A 17 -1.743 -4.360 -1.022 1.00 0.00 C ATOM 0 H ALA A 17 -3.799 -2.907 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 17 -3.218 -4.698 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.929 -4.826 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.198 -5.096 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -1.352 -3.532 -1.613 1.00 0.00 H new ATOM 239 N ALA A 18 -2.006 -1.598 0.631 1.00 0.00 N ATOM 240 CA ALA A 18 -1.149 -0.726 1.429 1.00 0.00 C ATOM 241 C ALA A 18 -1.485 -0.803 2.922 1.00 0.00 C ATOM 242 O ALA A 18 -0.588 -0.897 3.764 1.00 0.00 O ATOM 243 CB ALA A 18 -1.222 0.699 0.906 1.00 0.00 C ATOM 0 H ALA A 18 -2.521 -1.129 -0.114 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.121 -1.075 1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.579 1.341 1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.889 0.723 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.250 1.056 0.966 1.00 0.00 H new ATOM 249 N LEU A 19 -2.777 -0.852 3.254 1.00 0.00 N ATOM 250 CA LEU A 19 -3.229 -1.100 4.617 1.00 0.00 C ATOM 251 C LEU A 19 -2.652 -2.414 5.144 1.00 0.00 C ATOM 252 O LEU A 19 -2.355 -2.544 6.327 1.00 0.00 O ATOM 253 CB LEU A 19 -4.765 -1.067 4.673 1.00 0.00 C ATOM 254 CG LEU A 19 -5.470 -2.393 4.333 1.00 0.00 C ATOM 255 CD1 LEU A 19 -5.730 -3.216 5.594 1.00 0.00 C ATOM 256 CD2 LEU A 19 -6.813 -2.126 3.650 1.00 0.00 C ATOM 0 H LEU A 19 -3.535 -0.721 2.584 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.861 -0.311 5.272 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.068 -0.761 5.674 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.120 -0.300 3.984 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.812 -2.948 3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.229 -4.147 5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.782 -3.441 6.084 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.365 -2.648 6.275 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.297 -3.074 3.417 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.452 -1.547 4.317 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.648 -1.567 2.729 1.00 0.00 H new ATOM 267 N VAL A 20 -2.496 -3.403 4.264 1.00 0.00 N ATOM 268 CA VAL A 20 -1.890 -4.675 4.635 1.00 0.00 C ATOM 269 C VAL A 20 -0.382 -4.518 4.767 1.00 0.00 C ATOM 270 O VAL A 20 0.210 -5.003 5.716 1.00 0.00 O ATOM 271 CB VAL A 20 -2.207 -5.818 3.663 1.00 0.00 C ATOM 272 CG1 VAL A 20 -1.912 -7.181 4.303 1.00 0.00 C ATOM 273 CG2 VAL A 20 -3.653 -5.809 3.166 1.00 0.00 C ATOM 0 H VAL A 20 -2.783 -3.344 3.287 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.330 -4.951 5.593 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.559 -5.655 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.145 -7.974 3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.858 -7.235 4.574 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.523 -7.303 5.197 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.808 -6.644 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.330 -5.904 4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.853 -4.872 2.646 1.00 0.00 H new ATOM 283 N VAL A 21 0.270 -3.849 3.827 1.00 0.00 N ATOM 284 CA VAL A 21 1.691 -3.587 3.846 1.00 0.00 C ATOM 285 C VAL A 21 2.076 -2.943 5.168 1.00 0.00 C ATOM 286 O VAL A 21 3.119 -3.277 5.734 1.00 0.00 O ATOM 287 CB VAL A 21 2.058 -2.746 2.629 1.00 0.00 C ATOM 288 CG1 VAL A 21 3.535 -2.349 2.662 1.00 0.00 C ATOM 289 CG2 VAL A 21 1.740 -3.589 1.387 1.00 0.00 C ATOM 0 H VAL A 21 -0.196 -3.464 3.006 1.00 0.00 H new ATOM 0 HA VAL A 21 2.262 -4.513 3.778 1.00 0.00 H new ATOM 0 HB VAL A 21 1.487 -1.818 2.617 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.770 -1.750 1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.735 -1.767 3.562 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.153 -3.247 2.665 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.989 -3.023 0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.327 -4.507 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.679 -3.837 1.377 1.00 0.00 H new ATOM 299 N ALA A 22 1.183 -2.087 5.675 1.00 0.00 N ATOM 300 CA ALA A 22 1.286 -1.555 7.031 1.00 0.00 C ATOM 301 C ALA A 22 1.637 -2.628 8.076 1.00 0.00 C ATOM 302 O ALA A 22 2.479 -2.393 8.939 1.00 0.00 O ATOM 303 CB ALA A 22 0.013 -0.809 7.424 1.00 0.00 C ATOM 0 H ALA A 22 0.373 -1.747 5.157 1.00 0.00 H new ATOM 0 HA ALA A 22 2.117 -0.850 7.021 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.116 -0.423 8.438 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.150 0.020 6.735 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.836 -1.491 7.380 1.00 0.00 H new ATOM 309 N GLN A 23 0.983 -3.790 7.999 1.00 0.00 N ATOM 310 CA GLN A 23 1.203 -4.940 8.869 1.00 0.00 C ATOM 311 C GLN A 23 2.258 -5.896 8.309 1.00 0.00 C ATOM 312 O GLN A 23 2.922 -6.568 9.091 1.00 0.00 O ATOM 313 CB GLN A 23 -0.113 -5.650 9.241 1.00 0.00 C ATOM 314 CG GLN A 23 -1.047 -5.942 8.065 1.00 0.00 C ATOM 315 CD GLN A 23 -2.375 -6.587 8.449 1.00 0.00 C ATOM 316 OE1 GLN A 23 -3.318 -6.599 7.506 1.00 0.00 O flip ATOM 317 NE2 GLN A 23 -2.565 -7.057 9.565 1.00 0.00 N flip ATOM 0 H GLN A 23 0.259 -3.958 7.301 1.00 0.00 H new ATOM 0 HA GLN A 23 1.612 -4.555 9.803 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.127 -6.591 9.737 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.647 -5.035 9.965 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -1.251 -5.009 7.540 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.531 -6.596 7.363 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.821 -7.031 10.263 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.467 -7.474 9.796 1.00 0.00 H new ATOM 324 N LEU A 24 2.432 -5.976 6.982 1.00 0.00 N ATOM 325 CA LEU A 24 3.461 -6.841 6.423 1.00 0.00 C ATOM 326 C LEU A 24 4.851 -6.316 6.755 1.00 0.00 C ATOM 327 O LEU A 24 5.595 -6.974 7.479 1.00 0.00 O ATOM 328 CB LEU A 24 3.340 -6.973 4.903 1.00 0.00 C ATOM 329 CG LEU A 24 2.056 -7.636 4.417 1.00 0.00 C ATOM 330 CD1 LEU A 24 2.040 -7.576 2.889 1.00 0.00 C ATOM 331 CD2 LEU A 24 1.921 -9.093 4.880 1.00 0.00 C ATOM 0 H LEU A 24 1.882 -5.461 6.294 1.00 0.00 H new ATOM 0 HA LEU A 24 3.315 -7.823 6.873 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.409 -5.980 4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.190 -7.546 4.534 1.00 0.00 H new ATOM 0 HG LEU A 24 1.212 -7.097 4.847 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.129 -8.045 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.071 -6.536 2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.908 -8.105 2.495 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.987 -9.510 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.759 -9.675 4.498 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.920 -9.130 5.969 1.00 0.00 H new ATOM 342 N LEU A 25 5.234 -5.179 6.161 1.00 0.00 N ATOM 343 CA LEU A 25 6.634 -4.756 6.221 1.00 0.00 C ATOM 344 C LEU A 25 6.783 -3.307 5.751 1.00 0.00 C ATOM 345 O LEU A 25 7.474 -3.016 4.779 1.00 0.00 O ATOM 346 CB LEU A 25 7.519 -5.740 5.412 1.00 0.00 C ATOM 347 CG LEU A 25 8.908 -5.964 6.039 1.00 0.00 C ATOM 348 CD1 LEU A 25 8.828 -6.928 7.230 1.00 0.00 C ATOM 349 CD2 LEU A 25 9.862 -6.557 4.996 1.00 0.00 C ATOM 0 H LEU A 25 4.613 -4.553 5.648 1.00 0.00 H new ATOM 0 HA LEU A 25 6.977 -4.784 7.255 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.005 -6.698 5.331 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.642 -5.358 4.399 1.00 0.00 H new ATOM 0 HG LEU A 25 9.276 -4.998 6.385 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.823 -7.067 7.653 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.166 -6.513 7.990 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.438 -7.889 6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.842 -6.713 5.446 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.469 -7.511 4.644 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.954 -5.870 4.155 1.00 0.00 H new ATOM 360 N ARG A 26 6.144 -2.367 6.452 1.00 0.00 N ATOM 361 CA ARG A 26 6.203 -0.951 6.087 1.00 0.00 C ATOM 362 C ARG A 26 7.498 -0.253 6.535 1.00 0.00 C ATOM 363 O ARG A 26 7.562 0.975 6.555 1.00 0.00 O ATOM 364 CB ARG A 26 4.958 -0.230 6.608 1.00 0.00 C ATOM 365 CG ARG A 26 4.954 -0.038 8.125 1.00 0.00 C ATOM 366 CD ARG A 26 3.691 0.730 8.528 1.00 0.00 C ATOM 367 NE ARG A 26 4.002 1.866 9.409 1.00 0.00 N ATOM 368 CZ ARG A 26 3.247 2.972 9.492 1.00 0.00 C ATOM 369 NH1 ARG A 26 1.982 2.941 9.063 1.00 0.00 N ATOM 370 NH2 ARG A 26 3.764 4.107 9.973 1.00 0.00 N ATOM 0 H ARG A 26 5.578 -2.563 7.278 1.00 0.00 H new ATOM 0 HA ARG A 26 6.218 -0.899 4.998 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.884 0.745 6.126 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.072 -0.796 6.319 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.983 -1.005 8.627 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.843 0.510 8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.184 1.092 7.633 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.001 0.055 9.034 1.00 0.00 H new ATOM 0 HE ARG A 26 4.839 1.810 9.990 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.596 2.080 8.675 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.402 3.778 9.123 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.737 4.135 10.279 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.186 4.945 10.034 1.00 0.00 H new ATOM 381 N ILE A 27 8.509 -1.024 6.934 1.00 0.00 N ATOM 382 CA ILE A 27 9.803 -0.578 7.422 1.00 0.00 C ATOM 383 C ILE A 27 10.817 -1.623 6.935 1.00 0.00 C ATOM 384 O ILE A 27 10.406 -2.672 6.441 1.00 0.00 O ATOM 385 CB ILE A 27 9.809 -0.386 8.966 1.00 0.00 C ATOM 386 CG1 ILE A 27 8.507 -0.722 9.712 1.00 0.00 C ATOM 387 CG2 ILE A 27 10.070 1.096 9.291 1.00 0.00 C ATOM 388 CD1 ILE A 27 8.084 -2.193 9.748 1.00 0.00 C ATOM 0 H ILE A 27 8.436 -2.041 6.922 1.00 0.00 H new ATOM 0 HA ILE A 27 10.061 0.408 7.035 1.00 0.00 H new ATOM 0 HB ILE A 27 10.576 -1.085 9.299 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.606 -0.373 10.740 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.699 -0.149 9.258 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.075 1.236 10.372 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.035 1.394 8.882 1.00 0.00 H new ATOM 0 HG23 ILE A 27 9.284 1.709 8.850 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.152 -2.290 10.304 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.939 -2.555 8.730 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.860 -2.783 10.236 1.00 0.00 H new ATOM 399 N PRO A 28 12.130 -1.362 7.007 1.00 0.00 N ATOM 400 CA PRO A 28 13.141 -2.278 6.510 1.00 0.00 C ATOM 401 C PRO A 28 13.422 -3.354 7.565 1.00 0.00 C ATOM 402 O PRO A 28 14.548 -3.457 8.057 1.00 0.00 O ATOM 403 CB PRO A 28 14.350 -1.394 6.212 1.00 0.00 C ATOM 404 CG PRO A 28 14.247 -0.316 7.288 1.00 0.00 C ATOM 405 CD PRO A 28 12.741 -0.144 7.498 1.00 0.00 C ATOM 0 HA PRO A 28 12.842 -2.822 5.614 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.285 -1.949 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 28 14.305 -0.971 5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.746 -0.621 8.208 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.714 0.615 6.966 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.509 0.012 8.551 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.368 0.726 6.957 1.00 0.00 H new ATOM 410 N GLN A 29 12.380 -4.110 7.933 1.00 0.00 N ATOM 411 CA GLN A 29 12.283 -5.121 8.983 1.00 0.00 C ATOM 412 C GLN A 29 10.809 -5.187 9.379 1.00 0.00 C ATOM 413 CB GLN A 29 13.170 -4.829 10.201 1.00 0.00 C ATOM 414 CG GLN A 29 12.853 -3.461 10.818 1.00 0.00 C ATOM 415 CD GLN A 29 14.072 -2.854 11.495 1.00 0.00 C ATOM 416 OE1 GLN A 29 14.076 -2.587 12.693 1.00 0.00 O ATOM 417 NE2 GLN A 29 15.126 -2.610 10.719 1.00 0.00 N ATOM 0 H GLN A 29 11.489 -4.014 7.446 1.00 0.00 H new ATOM 0 HA GLN A 29 12.648 -6.075 8.603 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.028 -5.608 10.950 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.218 -4.860 9.904 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.494 -2.786 10.041 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.048 -3.567 11.545 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.093 -2.843 9.726 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.966 -2.190 11.117 1.00 0.00 H new TER 424 GLN A 29