USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 171 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+ -137:sc= 0.0397 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 3 SER OG : rot 40:sc= 0.285 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -103:sc= 0.12 USER MOD Single : A 12 ASN : amide:sc= 0.016 K(o=0.016,f=-1.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 83:sc= 0.828 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -12.491 -8.797 -0.404 1.00 0.00 N ATOM 2 CA SER A 1 -11.802 -7.475 -0.436 1.00 0.00 C ATOM 3 C SER A 1 -10.428 -7.611 -1.100 1.00 0.00 C ATOM 4 O SER A 1 -10.212 -8.472 -1.928 1.00 0.00 O ATOM 5 CB SER A 1 -11.651 -7.072 1.030 1.00 0.00 C ATOM 6 OG SER A 1 -11.555 -5.656 1.120 1.00 0.00 O ATOM 0 H1 SER A 1 -13.490 -8.674 -0.667 1.00 0.00 H new ATOM 0 H2 SER A 1 -12.033 -9.444 -1.077 1.00 0.00 H new ATOM 0 H3 SER A 1 -12.432 -9.196 0.554 1.00 0.00 H new ATOM 0 HA SER A 1 -12.359 -6.732 -1.007 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.505 -7.428 1.607 1.00 0.00 H new ATOM 0 HB3 SER A 1 -10.762 -7.536 1.457 1.00 0.00 H new ATOM 0 HG SER A 1 -11.460 -5.394 2.059 1.00 0.00 H new ATOM 14 N GLY A 2 -9.500 -6.766 -0.742 1.00 0.00 N ATOM 15 CA GLY A 2 -8.143 -6.847 -1.352 1.00 0.00 C ATOM 16 C GLY A 2 -8.073 -5.923 -2.570 1.00 0.00 C ATOM 17 O GLY A 2 -7.872 -6.361 -3.684 1.00 0.00 O ATOM 0 H GLY A 2 -9.623 -6.023 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.387 -6.560 -0.621 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.927 -7.873 -1.648 1.00 0.00 H new ATOM 21 N SER A 3 -8.237 -4.644 -2.366 1.00 0.00 N ATOM 22 CA SER A 3 -8.180 -3.692 -3.512 1.00 0.00 C ATOM 23 C SER A 3 -8.229 -2.249 -3.003 1.00 0.00 C ATOM 24 O SER A 3 -9.129 -1.865 -2.283 1.00 0.00 O ATOM 25 CB SER A 3 -9.416 -4.009 -4.351 1.00 0.00 C ATOM 26 OG SER A 3 -10.559 -4.052 -3.505 1.00 0.00 O ATOM 0 H SER A 3 -8.408 -4.217 -1.455 1.00 0.00 H new ATOM 0 HA SER A 3 -7.261 -3.793 -4.089 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.549 -3.252 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.289 -4.965 -4.860 1.00 0.00 H new ATOM 0 HG SER A 3 -10.499 -3.337 -2.838 1.00 0.00 H new ATOM 32 N LEU A 4 -7.269 -1.447 -3.373 1.00 0.00 N ATOM 33 CA LEU A 4 -7.262 -0.028 -2.911 1.00 0.00 C ATOM 34 C LEU A 4 -7.605 0.042 -1.419 1.00 0.00 C ATOM 35 O LEU A 4 -7.260 -0.833 -0.651 1.00 0.00 O ATOM 36 CB LEU A 4 -8.343 0.663 -3.742 1.00 0.00 C ATOM 37 CG LEU A 4 -8.146 0.325 -5.219 1.00 0.00 C ATOM 38 CD1 LEU A 4 -9.284 0.935 -6.040 1.00 0.00 C ATOM 39 CD2 LEU A 4 -6.810 0.895 -5.698 1.00 0.00 C ATOM 0 H LEU A 4 -6.489 -1.711 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.287 0.444 -3.036 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.331 0.341 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.295 1.742 -3.596 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.147 -0.758 -5.347 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.143 0.693 -7.093 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.237 0.529 -5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.285 2.018 -5.913 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.669 0.654 -6.752 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.809 1.977 -5.570 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.999 0.460 -5.114 1.00 0.00 H new ATOM 51 N SER A 5 -8.281 1.078 -1.006 1.00 0.00 N ATOM 52 CA SER A 5 -8.647 1.207 0.434 1.00 0.00 C ATOM 53 C SER A 5 -7.399 1.088 1.313 1.00 0.00 C ATOM 54 O SER A 5 -6.294 0.954 0.826 1.00 0.00 O ATOM 55 CB SER A 5 -9.605 0.047 0.703 1.00 0.00 C ATOM 56 OG SER A 5 -10.943 0.493 0.532 1.00 0.00 O ATOM 0 H SER A 5 -8.596 1.842 -1.604 1.00 0.00 H new ATOM 0 HA SER A 5 -9.100 2.172 0.659 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.395 -0.778 0.023 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.462 -0.330 1.716 1.00 0.00 H new ATOM 0 HG SER A 5 -11.560 -0.249 0.702 1.00 0.00 H new ATOM 62 N THR A 6 -7.570 1.135 2.607 1.00 0.00 N ATOM 63 CA THR A 6 -6.395 1.024 3.519 1.00 0.00 C ATOM 64 C THR A 6 -5.520 -0.163 3.110 1.00 0.00 C ATOM 65 O THR A 6 -4.319 -0.041 2.966 1.00 0.00 O ATOM 66 CB THR A 6 -6.993 0.797 4.908 1.00 0.00 C ATOM 67 OG1 THR A 6 -8.282 0.215 4.777 1.00 0.00 O ATOM 68 CG2 THR A 6 -7.106 2.133 5.642 1.00 0.00 C ATOM 0 H THR A 6 -8.471 1.245 3.071 1.00 0.00 H new ATOM 0 HA THR A 6 -5.762 1.911 3.488 1.00 0.00 H new ATOM 0 HB THR A 6 -6.348 0.127 5.477 1.00 0.00 H new ATOM 0 HG1 THR A 6 -8.967 0.899 4.931 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.532 1.969 6.632 1.00 0.00 H new ATOM 0 HG22 THR A 6 -6.116 2.578 5.742 1.00 0.00 H new ATOM 0 HG23 THR A 6 -7.750 2.806 5.076 1.00 0.00 H new ATOM 76 N PHE A 7 -6.112 -1.311 2.920 1.00 0.00 N ATOM 77 CA PHE A 7 -5.312 -2.504 2.519 1.00 0.00 C ATOM 78 C PHE A 7 -4.292 -2.117 1.446 1.00 0.00 C ATOM 79 O PHE A 7 -3.098 -2.196 1.653 1.00 0.00 O ATOM 80 CB PHE A 7 -6.333 -3.494 1.959 1.00 0.00 C ATOM 81 CG PHE A 7 -6.707 -4.492 3.028 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.779 -4.090 4.367 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.983 -5.821 2.681 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.125 -5.015 5.359 1.00 0.00 C ATOM 85 CE2 PHE A 7 -7.329 -6.746 3.671 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.401 -6.344 5.011 1.00 0.00 C ATOM 0 H PHE A 7 -7.113 -1.474 3.025 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.751 -2.927 3.352 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.221 -2.962 1.617 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.917 -4.011 1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.567 -3.065 4.635 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.928 -6.131 1.648 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.179 -4.705 6.392 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.541 -7.770 3.402 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.669 -7.058 5.776 1.00 0.00 H new ATOM 96 N PHE A 8 -4.755 -1.696 0.301 1.00 0.00 N ATOM 97 CA PHE A 8 -3.809 -1.302 -0.783 1.00 0.00 C ATOM 98 C PHE A 8 -2.888 -0.182 -0.292 1.00 0.00 C ATOM 99 O PHE A 8 -1.690 -0.219 -0.491 1.00 0.00 O ATOM 100 CB PHE A 8 -4.699 -0.806 -1.924 1.00 0.00 C ATOM 101 CG PHE A 8 -3.852 -0.558 -3.150 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.056 -1.585 -3.671 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.865 0.699 -3.766 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.272 -1.354 -4.807 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.082 0.929 -4.904 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.285 -0.098 -5.424 1.00 0.00 C ATOM 0 H PHE A 8 -5.744 -1.608 0.069 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.169 -2.127 -1.097 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.471 -1.543 -2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.209 0.111 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.047 -2.555 -3.196 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.479 1.491 -3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.656 -2.146 -5.208 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.093 1.898 -5.380 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.680 0.079 -6.301 1.00 0.00 H new ATOM 116 N ARG A 9 -3.439 0.813 0.349 1.00 0.00 N ATOM 117 CA ARG A 9 -2.593 1.932 0.854 1.00 0.00 C ATOM 118 C ARG A 9 -1.519 1.392 1.802 1.00 0.00 C ATOM 119 O ARG A 9 -0.350 1.700 1.673 1.00 0.00 O ATOM 120 CB ARG A 9 -3.558 2.851 1.603 1.00 0.00 C ATOM 121 CG ARG A 9 -3.435 4.275 1.058 1.00 0.00 C ATOM 122 CD ARG A 9 -2.022 4.802 1.321 1.00 0.00 C ATOM 123 NE ARG A 9 -2.085 5.407 2.681 1.00 0.00 N ATOM 124 CZ ARG A 9 -1.507 4.809 3.688 1.00 0.00 C ATOM 125 NH1 ARG A 9 -0.385 4.167 3.509 1.00 0.00 N ATOM 126 NH2 ARG A 9 -2.051 4.855 4.873 1.00 0.00 N ATOM 0 H ARG A 9 -4.436 0.899 0.545 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.075 2.455 0.051 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.581 2.493 1.487 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.335 2.838 2.670 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.645 4.286 -0.011 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.171 4.923 1.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.287 3.998 1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.730 5.540 0.574 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.579 6.288 2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.041 4.132 2.583 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.066 3.700 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.927 5.358 5.013 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.600 4.388 5.660 1.00 0.00 H new ATOM 140 N LEU A 10 -1.906 0.586 2.753 1.00 0.00 N ATOM 141 CA LEU A 10 -0.905 0.026 3.706 1.00 0.00 C ATOM 142 C LEU A 10 0.140 -0.796 2.948 1.00 0.00 C ATOM 143 O LEU A 10 1.329 -0.604 3.107 1.00 0.00 O ATOM 144 CB LEU A 10 -1.712 -0.870 4.647 1.00 0.00 C ATOM 145 CG LEU A 10 -1.400 -0.498 6.097 1.00 0.00 C ATOM 146 CD1 LEU A 10 0.116 -0.429 6.293 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.017 0.865 6.418 1.00 0.00 C ATOM 0 H LEU A 10 -2.870 0.291 2.911 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.367 0.805 4.247 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.778 -0.754 4.452 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.467 -1.917 4.468 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.818 -1.253 6.763 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.338 -0.164 7.327 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.557 -1.399 6.065 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.535 0.325 5.627 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.795 1.131 7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.599 1.620 5.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.097 0.817 6.280 1.00 0.00 H new ATOM 159 N PHE A 11 -0.293 -1.707 2.121 1.00 0.00 N ATOM 160 CA PHE A 11 0.678 -2.537 1.351 1.00 0.00 C ATOM 161 C PHE A 11 1.638 -1.633 0.575 1.00 0.00 C ATOM 162 O PHE A 11 2.837 -1.828 0.588 1.00 0.00 O ATOM 163 CB PHE A 11 -0.179 -3.362 0.390 1.00 0.00 C ATOM 164 CG PHE A 11 0.008 -4.831 0.684 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.289 -5.334 0.941 1.00 0.00 C ATOM 166 CD2 PHE A 11 -1.098 -5.688 0.698 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.463 -6.696 1.214 1.00 0.00 C ATOM 168 CE2 PHE A 11 -0.923 -7.051 0.970 1.00 0.00 C ATOM 169 CZ PHE A 11 0.358 -7.555 1.228 1.00 0.00 C ATOM 0 H PHE A 11 -1.276 -1.913 1.945 1.00 0.00 H new ATOM 0 HA PHE A 11 1.287 -3.170 1.996 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.229 -3.090 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.103 -3.148 -0.641 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.142 -4.672 0.929 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.086 -5.299 0.499 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.451 -7.084 1.414 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.776 -7.713 0.981 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.493 -8.606 1.438 1.00 0.00 H new ATOM 179 N ASN A 12 1.121 -0.642 -0.099 1.00 0.00 N ATOM 180 CA ASN A 12 2.005 0.276 -0.872 1.00 0.00 C ATOM 181 C ASN A 12 2.981 0.983 0.071 1.00 0.00 C ATOM 182 O ASN A 12 4.177 0.985 -0.146 1.00 0.00 O ATOM 183 CB ASN A 12 1.057 1.287 -1.520 1.00 0.00 C ATOM 184 CG ASN A 12 0.644 0.787 -2.905 1.00 0.00 C ATOM 185 OD1 ASN A 12 0.826 -0.372 -3.225 1.00 0.00 O ATOM 186 ND2 ASN A 12 0.093 1.617 -3.748 1.00 0.00 N ATOM 0 H ASN A 12 0.125 -0.428 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 12 2.604 -0.252 -1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.175 1.427 -0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.546 2.258 -1.603 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.185 1.293 -4.675 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.060 2.589 -3.480 1.00 0.00 H new ATOM 193 N ARG A 13 2.481 1.582 1.117 1.00 0.00 N ATOM 194 CA ARG A 13 3.382 2.286 2.074 1.00 0.00 C ATOM 195 C ARG A 13 4.477 1.335 2.564 1.00 0.00 C ATOM 196 O ARG A 13 5.651 1.642 2.508 1.00 0.00 O ATOM 197 CB ARG A 13 2.478 2.707 3.233 1.00 0.00 C ATOM 198 CG ARG A 13 3.126 3.866 3.992 1.00 0.00 C ATOM 199 CD ARG A 13 2.493 3.985 5.381 1.00 0.00 C ATOM 200 NE ARG A 13 1.720 5.257 5.343 1.00 0.00 N ATOM 201 CZ ARG A 13 2.327 6.395 5.540 1.00 0.00 C ATOM 202 NH1 ARG A 13 3.177 6.520 6.522 1.00 0.00 N ATOM 203 NH2 ARG A 13 2.083 7.410 4.754 1.00 0.00 N ATOM 0 H ARG A 13 1.489 1.615 1.350 1.00 0.00 H new ATOM 0 HA ARG A 13 3.883 3.140 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.501 3.007 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.315 1.865 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.199 3.700 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.993 4.796 3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.845 3.135 5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.254 4.008 6.161 1.00 0.00 H new ATOM 0 HE ARG A 13 0.716 5.239 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.367 5.728 7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.651 7.410 6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.418 7.313 3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.557 8.300 4.908 1.00 0.00 H new ATOM 217 N SER A 14 4.101 0.180 3.042 1.00 0.00 N ATOM 218 CA SER A 14 5.120 -0.790 3.534 1.00 0.00 C ATOM 219 C SER A 14 6.108 -1.129 2.413 1.00 0.00 C ATOM 220 O SER A 14 7.308 -1.065 2.589 1.00 0.00 O ATOM 221 CB SER A 14 4.325 -2.029 3.941 1.00 0.00 C ATOM 222 OG SER A 14 5.218 -3.022 4.427 1.00 0.00 O ATOM 0 H SER A 14 3.133 -0.134 3.113 1.00 0.00 H new ATOM 0 HA SER A 14 5.704 -0.392 4.364 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.596 -1.771 4.710 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.766 -2.413 3.088 1.00 0.00 H new ATOM 0 HG SER A 14 4.710 -3.818 4.691 1.00 0.00 H new ATOM 228 N PHE A 15 5.610 -1.491 1.262 1.00 0.00 N ATOM 229 CA PHE A 15 6.520 -1.833 0.132 1.00 0.00 C ATOM 230 C PHE A 15 7.490 -0.680 -0.133 1.00 0.00 C ATOM 231 O PHE A 15 8.672 -0.883 -0.333 1.00 0.00 O ATOM 232 CB PHE A 15 5.598 -2.045 -1.069 1.00 0.00 C ATOM 233 CG PHE A 15 5.372 -3.523 -1.277 1.00 0.00 C ATOM 234 CD1 PHE A 15 4.452 -4.210 -0.476 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.084 -4.208 -2.270 1.00 0.00 C ATOM 236 CE1 PHE A 15 4.243 -5.581 -0.668 1.00 0.00 C ATOM 237 CE2 PHE A 15 5.874 -5.579 -2.462 1.00 0.00 C ATOM 238 CZ PHE A 15 4.954 -6.265 -1.662 1.00 0.00 C ATOM 0 H PHE A 15 4.614 -1.565 1.055 1.00 0.00 H new ATOM 0 HA PHE A 15 7.125 -2.715 0.342 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.646 -1.541 -0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.041 -1.605 -1.963 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.903 -3.682 0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.795 -3.679 -2.887 1.00 0.00 H new ATOM 0 HE1 PHE A 15 3.534 -6.111 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.422 -6.107 -3.228 1.00 0.00 H new ATOM 0 HZ PHE A 15 4.792 -7.322 -1.811 1.00 0.00 H new ATOM 248 N THR A 16 7.001 0.531 -0.135 1.00 0.00 N ATOM 249 CA THR A 16 7.897 1.696 -0.385 1.00 0.00 C ATOM 250 C THR A 16 8.921 1.827 0.746 1.00 0.00 C ATOM 251 O THR A 16 10.102 1.992 0.511 1.00 0.00 O ATOM 252 CB THR A 16 6.969 2.911 -0.412 1.00 0.00 C ATOM 253 OG1 THR A 16 6.008 2.746 -1.445 1.00 0.00 O ATOM 254 CG2 THR A 16 7.789 4.176 -0.672 1.00 0.00 C ATOM 0 H THR A 16 6.021 0.763 0.026 1.00 0.00 H new ATOM 0 HA THR A 16 8.460 1.593 -1.313 1.00 0.00 H new ATOM 0 HB THR A 16 6.460 3.002 0.548 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.272 2.185 -1.121 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.127 5.041 -0.691 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.526 4.301 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.299 4.088 -1.631 1.00 0.00 H new ATOM 262 N GLN A 17 8.478 1.755 1.971 1.00 0.00 N ATOM 263 CA GLN A 17 9.427 1.875 3.115 1.00 0.00 C ATOM 264 C GLN A 17 10.501 0.787 3.027 1.00 0.00 C ATOM 265 O GLN A 17 11.676 1.046 3.198 1.00 0.00 O ATOM 266 CB GLN A 17 8.568 1.681 4.364 1.00 0.00 C ATOM 267 CG GLN A 17 9.288 2.276 5.577 1.00 0.00 C ATOM 268 CD GLN A 17 9.566 1.170 6.598 1.00 0.00 C ATOM 269 OE1 GLN A 17 10.533 0.445 6.477 1.00 0.00 O ATOM 270 NE2 GLN A 17 8.753 1.012 7.606 1.00 0.00 N ATOM 0 H GLN A 17 7.501 1.618 2.230 1.00 0.00 H new ATOM 0 HA GLN A 17 9.946 2.833 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.599 2.163 4.230 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.377 0.620 4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.223 2.742 5.266 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.677 3.058 6.029 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.941 1.621 7.707 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.929 0.279 8.293 1.00 0.00 H new ATOM 279 N ALA A 18 10.107 -0.427 2.760 1.00 0.00 N ATOM 280 CA ALA A 18 11.106 -1.530 2.660 1.00 0.00 C ATOM 281 C ALA A 18 12.016 -1.311 1.449 1.00 0.00 C ATOM 282 O ALA A 18 13.226 -1.372 1.551 1.00 0.00 O ATOM 283 CB ALA A 18 10.275 -2.802 2.483 1.00 0.00 C ATOM 0 H ALA A 18 9.137 -0.704 2.607 1.00 0.00 H new ATOM 0 HA ALA A 18 11.752 -1.583 3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.939 -3.662 2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.619 -2.931 3.344 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.674 -2.721 1.577 1.00 0.00 H new ATOM 289 N LEU A 19 11.446 -1.055 0.304 1.00 0.00 N ATOM 290 CA LEU A 19 12.280 -0.833 -0.912 1.00 0.00 C ATOM 291 C LEU A 19 13.321 0.259 -0.646 1.00 0.00 C ATOM 292 O LEU A 19 14.471 0.136 -1.017 1.00 0.00 O ATOM 293 CB LEU A 19 11.294 -0.383 -1.991 1.00 0.00 C ATOM 294 CG LEU A 19 11.223 -1.443 -3.090 1.00 0.00 C ATOM 295 CD1 LEU A 19 9.936 -1.257 -3.896 1.00 0.00 C ATOM 296 CD2 LEU A 19 12.430 -1.296 -4.019 1.00 0.00 C ATOM 0 H LEU A 19 10.439 -0.990 0.157 1.00 0.00 H new ATOM 0 HA LEU A 19 12.827 -1.728 -1.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.307 -0.229 -1.555 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.609 0.572 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 19 11.230 -2.435 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.885 -2.013 -4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.075 -1.361 -3.236 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.930 -0.265 -4.348 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.380 -2.052 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.423 -0.304 -4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.348 -1.428 -3.446 1.00 0.00 H new ATOM 308 N GLY A 20 12.925 1.326 -0.007 1.00 0.00 N ATOM 309 CA GLY A 20 13.892 2.423 0.280 1.00 0.00 C ATOM 310 C GLY A 20 14.064 3.296 -0.968 1.00 0.00 C ATOM 311 O GLY A 20 14.812 4.253 -0.965 1.00 0.00 O ATOM 0 H GLY A 20 11.975 1.485 0.328 1.00 0.00 H new ATOM 0 HA2 GLY A 20 13.534 3.028 1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 20 14.853 2.005 0.579 1.00 0.00 H new ATOM 315 N LYS A 21 13.379 2.976 -2.038 1.00 0.00 N ATOM 316 CA LYS A 21 13.514 3.795 -3.277 1.00 0.00 C ATOM 317 C LYS A 21 14.946 3.713 -3.813 1.00 0.00 C ATOM 318 O LYS A 21 15.602 4.720 -3.999 1.00 0.00 O ATOM 319 CB LYS A 21 13.185 5.225 -2.845 1.00 0.00 C ATOM 320 CG LYS A 21 12.134 5.815 -3.789 1.00 0.00 C ATOM 321 CD LYS A 21 12.703 5.882 -5.207 1.00 0.00 C ATOM 322 CE LYS A 21 11.768 6.707 -6.094 1.00 0.00 C ATOM 323 NZ LYS A 21 11.181 5.726 -7.050 1.00 0.00 N ATOM 0 H LYS A 21 12.736 2.187 -2.105 1.00 0.00 H new ATOM 0 HA LYS A 21 12.856 3.448 -4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 21 12.813 5.230 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.087 5.837 -2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.233 5.202 -3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.847 6.811 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.696 6.331 -5.191 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.814 4.877 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.993 7.196 -5.504 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.312 7.493 -6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.527 6.217 -7.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.942 5.282 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.664 4.994 -6.522 1.00 0.00 H new TER 337 LYS A 21 HETATM 338 N NH2 A 22 15.465 2.543 -4.070 1.00 0.00 N