USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.3 F(o=-4!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -95:sc= 0.22 USER MOD Single : A 11 SER OG : rot -32:sc= 0.568 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.243 F(o=-3.5!,f=-0.24) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 27:sc= 0.112 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 4.212 -2.352 10.205 1.00 0.00 C HETATM 2 O ACE A 0 2.993 -2.179 10.209 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.846 -3.396 11.083 1.00 0.00 C HETATM 0 H1 ACE A 0 5.375 -4.120 10.463 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.550 -2.919 11.765 1.00 0.00 H new HETATM 0 H3 ACE A 0 4.073 -3.906 11.658 1.00 0.00 H new ATOM 7 N MET A 1 5.041 -1.645 9.444 1.00 0.00 N ATOM 8 CA MET A 1 4.555 -0.602 8.547 1.00 0.00 C ATOM 9 C MET A 1 5.298 -0.634 7.215 1.00 0.00 C ATOM 10 O MET A 1 6.334 0.011 7.055 1.00 0.00 O ATOM 11 CB MET A 1 4.702 0.780 9.196 1.00 0.00 C ATOM 12 CG MET A 1 6.059 1.019 9.843 1.00 0.00 C ATOM 13 SD MET A 1 6.258 0.133 11.401 1.00 0.00 S ATOM 14 CE MET A 1 7.914 0.632 11.865 1.00 0.00 C ATOM 0 H MET A 1 6.053 -1.775 9.430 1.00 0.00 H new ATOM 0 HA MET A 1 3.499 -0.792 8.357 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.532 1.546 8.439 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.925 0.900 9.951 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.844 0.711 9.153 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.189 2.087 10.019 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.183 0.164 12.812 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.618 0.320 11.093 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.951 1.716 11.973 1.00 0.00 H new ATOM 24 N ASN A 2 4.768 -1.396 6.262 1.00 0.00 N ATOM 25 CA ASN A 2 5.386 -1.498 4.945 1.00 0.00 C ATOM 26 C ASN A 2 4.672 -0.613 3.937 1.00 0.00 C ATOM 27 O ASN A 2 3.461 -0.716 3.741 1.00 0.00 O ATOM 28 CB ASN A 2 5.393 -2.945 4.445 1.00 0.00 C ATOM 29 CG ASN A 2 5.641 -3.048 2.945 1.00 0.00 C ATOM 30 OD1 ASN A 2 6.365 -2.079 2.381 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 5.183 -3.989 2.297 1.00 0.00 N flip ATOM 0 H ASN A 2 3.918 -1.948 6.376 1.00 0.00 H new ATOM 0 HA ASN A 2 6.417 -1.158 5.046 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.163 -3.505 4.976 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.438 -3.412 4.684 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.634 -4.711 2.764 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.352 -4.047 1.293 1.00 0.00 H new ATOM 38 N TRP A 3 5.444 0.253 3.303 1.00 0.00 N ATOM 39 CA TRP A 3 4.925 1.155 2.294 1.00 0.00 C ATOM 40 C TRP A 3 6.069 1.740 1.489 1.00 0.00 C ATOM 41 O TRP A 3 6.238 1.399 0.319 1.00 0.00 O ATOM 42 CB TRP A 3 4.075 2.260 2.925 1.00 0.00 C ATOM 43 CG TRP A 3 4.725 2.972 4.070 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.820 2.544 5.357 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.362 4.247 4.025 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.463 3.485 6.123 1.00 0.00 N ATOM 47 CE2 TRP A 3 5.807 4.541 5.323 1.00 0.00 C ATOM 48 CE3 TRP A 3 5.592 5.165 3.008 1.00 0.00 C ATOM 49 CZ2 TRP A 3 6.470 5.724 5.629 1.00 0.00 C ATOM 50 CZ3 TRP A 3 6.253 6.340 3.306 1.00 0.00 C ATOM 51 CH2 TRP A 3 6.684 6.613 4.611 1.00 0.00 C ATOM 0 H TRP A 3 6.445 0.349 3.474 1.00 0.00 H new ATOM 0 HA TRP A 3 4.278 0.591 1.623 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.824 2.991 2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.137 1.826 3.270 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.444 1.600 5.724 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.653 3.410 7.122 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.259 4.963 2.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 6.804 5.934 6.634 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.440 7.059 2.522 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.194 7.542 4.817 1.00 0.00 H new ATOM 62 N THR A 4 6.872 2.576 2.145 1.00 0.00 N ATOM 63 CA THR A 4 8.007 3.239 1.518 1.00 0.00 C ATOM 64 C THR A 4 7.838 3.306 0.001 1.00 0.00 C ATOM 65 O THR A 4 8.780 3.068 -0.754 1.00 0.00 O ATOM 66 CB THR A 4 9.330 2.525 1.858 1.00 0.00 C ATOM 67 OG1 THR A 4 9.355 2.186 3.249 1.00 0.00 O ATOM 68 CG2 THR A 4 10.526 3.409 1.533 1.00 0.00 C ATOM 0 H THR A 4 6.751 2.811 3.130 1.00 0.00 H new ATOM 0 HA THR A 4 8.044 4.254 1.914 1.00 0.00 H new ATOM 0 HB THR A 4 9.392 1.619 1.255 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.197 1.731 3.460 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.447 2.882 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.522 3.650 0.470 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.467 4.329 2.114 1.00 0.00 H new ATOM 76 N GLY A 5 6.625 3.637 -0.438 1.00 0.00 N ATOM 77 CA GLY A 5 6.350 3.700 -1.857 1.00 0.00 C ATOM 78 C GLY A 5 4.998 4.315 -2.177 1.00 0.00 C ATOM 79 O GLY A 5 4.441 4.070 -3.243 1.00 0.00 O ATOM 0 H GLY A 5 5.833 3.861 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.131 4.281 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.392 2.694 -2.274 1.00 0.00 H new ATOM 83 N LEU A 6 4.462 5.096 -1.245 1.00 0.00 N ATOM 84 CA LEU A 6 3.173 5.760 -1.442 1.00 0.00 C ATOM 85 C LEU A 6 3.366 7.254 -1.670 1.00 0.00 C ATOM 86 O LEU A 6 2.452 8.052 -1.465 1.00 0.00 O ATOM 87 CB LEU A 6 2.280 5.541 -0.225 1.00 0.00 C ATOM 88 CG LEU A 6 2.980 5.712 1.124 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.199 7.183 1.450 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.191 5.036 2.229 1.00 0.00 C ATOM 0 H LEU A 6 4.899 5.287 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 6 2.698 5.329 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.444 6.238 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.861 4.536 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 6 3.957 5.233 1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.698 7.271 2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.819 7.639 0.678 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.237 7.694 1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.707 5.170 3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.197 5.480 2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.101 3.972 2.013 1.00 0.00 H new ATOM 102 N TYR A 7 4.563 7.616 -2.104 1.00 0.00 N ATOM 103 CA TYR A 7 4.908 9.009 -2.341 1.00 0.00 C ATOM 104 C TYR A 7 5.894 9.172 -3.501 1.00 0.00 C ATOM 105 O TYR A 7 5.799 10.129 -4.270 1.00 0.00 O ATOM 106 CB TYR A 7 5.510 9.604 -1.068 1.00 0.00 C ATOM 107 CG TYR A 7 6.706 8.831 -0.571 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.614 7.466 -0.380 1.00 0.00 C ATOM 109 CD2 TYR A 7 7.924 9.450 -0.321 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.680 6.731 0.042 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.013 8.715 0.114 1.00 0.00 C ATOM 112 CZ TYR A 7 8.886 7.353 0.293 1.00 0.00 C ATOM 113 OH TYR A 7 9.965 6.612 0.719 1.00 0.00 O ATOM 0 H TYR A 7 5.318 6.958 -2.301 1.00 0.00 H new ATOM 0 HA TYR A 7 3.994 9.537 -2.613 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.804 10.636 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.749 9.628 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.674 6.970 -0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.022 10.515 -0.468 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.582 5.664 0.180 1.00 0.00 H new ATOM 0 HE2 TYR A 7 9.955 9.204 0.312 1.00 0.00 H new ATOM 0 HH TYR A 7 10.737 7.202 0.848 1.00 0.00 H new ATOM 123 N THR A 8 6.839 8.239 -3.628 1.00 0.00 N ATOM 124 CA THR A 8 7.848 8.318 -4.686 1.00 0.00 C ATOM 125 C THR A 8 7.828 7.105 -5.611 1.00 0.00 C ATOM 126 O THR A 8 8.766 6.889 -6.378 1.00 0.00 O ATOM 127 CB THR A 8 9.262 8.456 -4.095 1.00 0.00 C ATOM 128 OG1 THR A 8 9.498 7.418 -3.134 1.00 0.00 O ATOM 129 CG2 THR A 8 9.443 9.816 -3.438 1.00 0.00 C ATOM 0 H THR A 8 6.927 7.427 -3.017 1.00 0.00 H new ATOM 0 HA THR A 8 7.595 9.203 -5.269 1.00 0.00 H new ATOM 0 HB THR A 8 9.982 8.365 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.289 7.750 -2.236 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.450 9.891 -3.027 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.294 10.601 -4.180 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.714 9.932 -2.636 1.00 0.00 H new ATOM 137 N LEU A 9 6.759 6.327 -5.549 1.00 0.00 N ATOM 138 CA LEU A 9 6.632 5.141 -6.393 1.00 0.00 C ATOM 139 C LEU A 9 5.175 4.843 -6.685 1.00 0.00 C ATOM 140 O LEU A 9 4.793 4.549 -7.818 1.00 0.00 O ATOM 141 CB LEU A 9 7.296 3.937 -5.724 1.00 0.00 C ATOM 142 CG LEU A 9 8.826 3.940 -5.767 1.00 0.00 C ATOM 143 CD1 LEU A 9 9.381 2.769 -4.978 1.00 0.00 C ATOM 144 CD2 LEU A 9 9.321 3.896 -7.205 1.00 0.00 C ATOM 0 H LEU A 9 5.968 6.491 -4.927 1.00 0.00 H new ATOM 0 HA LEU A 9 7.138 5.339 -7.338 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.976 3.896 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.935 3.028 -6.205 1.00 0.00 H new ATOM 0 HG LEU A 9 9.181 4.864 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.470 2.786 -5.019 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.056 2.843 -3.940 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.016 1.836 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.411 3.899 -7.215 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.956 2.989 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.951 4.768 -7.744 1.00 0.00 H new ATOM 156 N LEU A 10 4.379 4.930 -5.643 1.00 0.00 N ATOM 157 CA LEU A 10 2.943 4.691 -5.725 1.00 0.00 C ATOM 158 C LEU A 10 2.635 3.331 -6.343 1.00 0.00 C ATOM 159 O LEU A 10 1.497 3.051 -6.721 1.00 0.00 O ATOM 160 CB LEU A 10 2.283 5.818 -6.514 1.00 0.00 C ATOM 161 CG LEU A 10 2.841 7.213 -6.207 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.899 8.290 -6.722 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.093 7.381 -4.710 1.00 0.00 C ATOM 0 H LEU A 10 4.705 5.169 -4.707 1.00 0.00 H new ATOM 0 HA LEU A 10 2.534 4.678 -4.715 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.402 5.618 -7.579 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.213 5.813 -6.306 1.00 0.00 H new ATOM 0 HG LEU A 10 3.796 7.320 -6.722 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.312 9.273 -6.495 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.782 8.186 -7.801 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.927 8.184 -6.240 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.489 8.378 -4.517 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.157 7.251 -4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.813 6.634 -4.376 1.00 0.00 H new ATOM 175 N SER A 11 3.659 2.493 -6.437 1.00 0.00 N ATOM 176 CA SER A 11 3.513 1.150 -6.977 1.00 0.00 C ATOM 177 C SER A 11 3.736 0.139 -5.863 1.00 0.00 C ATOM 178 O SER A 11 3.681 -1.073 -6.075 1.00 0.00 O ATOM 179 CB SER A 11 4.509 0.915 -8.114 1.00 0.00 C ATOM 180 OG SER A 11 4.370 -0.387 -8.655 1.00 0.00 O ATOM 0 H SER A 11 4.608 2.724 -6.143 1.00 0.00 H new ATOM 0 HA SER A 11 2.507 1.033 -7.381 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.352 1.656 -8.898 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.525 1.052 -7.745 1.00 0.00 H new ATOM 0 HG SER A 11 4.098 -1.008 -7.947 1.00 0.00 H new ATOM 186 N ARG A 12 3.988 0.667 -4.668 1.00 0.00 N ATOM 187 CA ARG A 12 4.229 -0.150 -3.488 1.00 0.00 C ATOM 188 C ARG A 12 3.098 0.014 -2.483 1.00 0.00 C ATOM 189 O ARG A 12 3.127 -0.559 -1.395 1.00 0.00 O ATOM 190 CB ARG A 12 5.553 0.254 -2.841 1.00 0.00 C ATOM 191 CG ARG A 12 6.776 -0.127 -3.658 1.00 0.00 C ATOM 192 CD ARG A 12 8.057 0.373 -3.009 1.00 0.00 C ATOM 193 NE ARG A 12 9.247 -0.105 -3.707 1.00 0.00 N ATOM 194 CZ ARG A 12 10.471 -0.070 -3.189 1.00 0.00 C ATOM 195 NH1 ARG A 12 10.666 0.418 -1.971 1.00 0.00 N ATOM 196 NH2 ARG A 12 11.502 -0.526 -3.888 1.00 0.00 N ATOM 0 H ARG A 12 4.030 1.671 -4.493 1.00 0.00 H new ATOM 0 HA ARG A 12 4.276 -1.195 -3.794 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.555 1.332 -2.682 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.624 -0.213 -1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.820 -1.211 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.689 0.289 -4.662 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.056 1.463 -2.998 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.089 0.044 -1.970 1.00 0.00 H new ATOM 0 HE ARG A 12 9.133 -0.488 -4.646 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.876 0.768 -1.429 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.606 0.444 -1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.356 -0.904 -4.824 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.441 -0.499 -3.489 1.00 0.00 H new ATOM 210 N VAL A 13 2.105 0.801 -2.865 1.00 0.00 N ATOM 211 CA VAL A 13 0.964 1.065 -2.012 1.00 0.00 C ATOM 212 C VAL A 13 -0.327 0.544 -2.634 1.00 0.00 C ATOM 213 O VAL A 13 -0.973 1.227 -3.428 1.00 0.00 O ATOM 214 CB VAL A 13 0.827 2.571 -1.722 1.00 0.00 C ATOM 215 CG1 VAL A 13 0.914 3.373 -3.009 1.00 0.00 C ATOM 216 CG2 VAL A 13 -0.464 2.869 -0.977 1.00 0.00 C ATOM 0 H VAL A 13 2.069 1.271 -3.770 1.00 0.00 H new ATOM 0 HA VAL A 13 1.136 0.538 -1.074 1.00 0.00 H new ATOM 0 HB VAL A 13 1.655 2.870 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.815 4.435 -2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.877 3.192 -3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.112 3.069 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.535 3.940 -0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.314 2.552 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.470 2.330 -0.030 1.00 0.00 H new ATOM 226 N ASN A 14 -0.686 -0.680 -2.274 1.00 0.00 N ATOM 227 CA ASN A 14 -1.911 -1.291 -2.772 1.00 0.00 C ATOM 228 C ASN A 14 -3.124 -0.492 -2.302 1.00 0.00 C ATOM 229 O ASN A 14 -4.262 -0.800 -2.658 1.00 0.00 O ATOM 230 CB ASN A 14 -2.021 -2.742 -2.296 1.00 0.00 C ATOM 231 CG ASN A 14 -2.272 -2.856 -0.802 1.00 0.00 C ATOM 232 OD1 ASN A 14 -1.741 -1.912 -0.032 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 -2.934 -3.787 -0.344 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.147 -1.269 -1.639 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.882 -1.285 -3.862 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.830 -3.235 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.102 -3.272 -2.547 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.324 -4.491 -0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.092 -3.854 0.661 1.00 0.00 H new ATOM 240 N ARG A 15 -2.860 0.533 -1.491 1.00 0.00 N ATOM 241 CA ARG A 15 -3.903 1.401 -0.958 1.00 0.00 C ATOM 242 C ARG A 15 -4.823 0.637 -0.010 1.00 0.00 C ATOM 243 O ARG A 15 -4.839 -0.595 -0.003 1.00 0.00 O ATOM 244 CB ARG A 15 -4.719 2.023 -2.094 1.00 0.00 C ATOM 245 CG ARG A 15 -3.884 2.845 -3.062 1.00 0.00 C ATOM 246 CD ARG A 15 -4.736 3.421 -4.182 1.00 0.00 C ATOM 247 NE ARG A 15 -3.943 4.204 -5.125 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.437 4.740 -6.237 1.00 0.00 C ATOM 249 NH1 ARG A 15 -5.716 4.576 -6.545 1.00 0.00 N ATOM 250 NH2 ARG A 15 -3.650 5.440 -7.043 1.00 0.00 N ATOM 0 H ARG A 15 -1.919 0.782 -1.187 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.417 2.198 -0.396 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.223 1.229 -2.645 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.496 2.658 -1.667 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.393 3.655 -2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.097 2.221 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.234 2.609 -4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.518 4.050 -3.756 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.954 4.348 -4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.324 4.037 -5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.092 4.988 -7.399 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.665 5.567 -6.810 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.030 5.851 -7.896 1.00 0.00 H new ATOM 264 N HIS A 16 -5.587 1.379 0.787 1.00 0.00 N ATOM 265 CA HIS A 16 -6.513 0.780 1.745 1.00 0.00 C ATOM 266 C HIS A 16 -5.777 -0.132 2.722 1.00 0.00 C ATOM 267 O HIS A 16 -5.518 -1.299 2.424 1.00 0.00 O ATOM 268 CB HIS A 16 -7.603 -0.007 1.013 1.00 0.00 C ATOM 269 CG HIS A 16 -8.422 0.831 0.080 1.00 0.00 C ATOM 270 ND1 HIS A 16 -8.231 0.841 -1.286 1.00 0.00 N ATOM 271 CD2 HIS A 16 -9.442 1.689 0.321 1.00 0.00 C ATOM 272 CE1 HIS A 16 -9.096 1.668 -1.844 1.00 0.00 C ATOM 273 NE2 HIS A 16 -9.842 2.195 -0.890 1.00 0.00 N ATOM 0 H HIS A 16 -5.583 2.399 0.789 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.978 1.587 2.312 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.139 -0.816 0.449 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -8.263 -0.468 1.748 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.862 1.930 1.286 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.179 1.878 -2.900 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.594 2.869 -1.031 1.00 0.00 H new ATOM 282 N SER A 17 -5.442 0.408 3.889 1.00 0.00 N ATOM 283 CA SER A 17 -4.736 -0.356 4.911 1.00 0.00 C ATOM 284 C SER A 17 -5.660 -0.686 6.079 1.00 0.00 C ATOM 285 O SER A 17 -6.361 0.184 6.594 1.00 0.00 O ATOM 286 CB SER A 17 -3.520 0.425 5.414 1.00 0.00 C ATOM 287 OG SER A 17 -3.907 1.665 5.979 1.00 0.00 O ATOM 0 H SER A 17 -5.648 1.372 4.151 1.00 0.00 H new ATOM 0 HA SER A 17 -4.399 -1.290 4.462 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.987 -0.166 6.158 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.829 0.598 4.589 1.00 0.00 H new ATOM 0 HG SER A 17 -4.822 1.596 6.323 1.00 0.00 H new ATOM 293 N THR A 18 -5.655 -1.951 6.491 1.00 0.00 N ATOM 294 CA THR A 18 -6.493 -2.397 7.597 1.00 0.00 C ATOM 295 C THR A 18 -6.017 -3.738 8.145 1.00 0.00 C ATOM 296 O THR A 18 -5.474 -4.562 7.407 1.00 0.00 O ATOM 297 CB THR A 18 -7.968 -2.523 7.171 1.00 0.00 C ATOM 298 OG1 THR A 18 -8.758 -2.995 8.270 1.00 0.00 O ATOM 299 CG2 THR A 18 -8.112 -3.475 5.992 1.00 0.00 C ATOM 0 H THR A 18 -5.080 -2.684 6.075 1.00 0.00 H new ATOM 0 HA THR A 18 -6.412 -1.640 8.377 1.00 0.00 H new ATOM 0 HB THR A 18 -8.320 -1.537 6.868 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.694 -3.071 7.991 1.00 0.00 H new ATOM 0 HG21 THR A 18 -9.162 -3.548 5.709 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.534 -3.099 5.148 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.743 -4.461 6.274 1.00 0.00 H new ATOM 307 N ALA A 19 -6.223 -3.947 9.443 1.00 0.00 N ATOM 308 CA ALA A 19 -5.818 -5.186 10.101 1.00 0.00 C ATOM 309 C ALA A 19 -4.312 -5.406 9.992 1.00 0.00 C ATOM 310 O ALA A 19 -3.810 -5.846 8.957 1.00 0.00 O ATOM 311 CB ALA A 19 -6.571 -6.370 9.511 1.00 0.00 C ATOM 0 H ALA A 19 -6.670 -3.271 10.062 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.068 -5.101 11.159 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.258 -7.286 10.012 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.642 -6.227 9.652 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.352 -6.446 8.446 1.00 0.00 H new ATOM 317 N ILE A 20 -3.596 -5.094 11.068 1.00 0.00 N ATOM 318 CA ILE A 20 -2.148 -5.257 11.098 1.00 0.00 C ATOM 319 C ILE A 20 -1.761 -6.586 11.740 1.00 0.00 C ATOM 320 O ILE A 20 -2.247 -6.930 12.816 1.00 0.00 O ATOM 321 CB ILE A 20 -1.469 -4.108 11.868 1.00 0.00 C ATOM 322 CG1 ILE A 20 -1.874 -2.758 11.271 1.00 0.00 C ATOM 323 CG2 ILE A 20 0.044 -4.275 11.844 1.00 0.00 C ATOM 324 CD1 ILE A 20 -1.361 -1.567 12.054 1.00 0.00 C ATOM 0 H ILE A 20 -3.996 -4.727 11.931 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.804 -5.242 10.064 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.800 -4.138 12.906 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.502 -2.697 10.248 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.961 -2.706 11.218 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.509 -3.456 12.392 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.313 -5.223 12.311 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.395 -4.266 10.812 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.688 -0.646 11.571 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.754 -1.603 13.070 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.272 -1.594 12.085 1.00 0.00 H new ATOM 336 N GLY A 21 -0.882 -7.327 11.071 1.00 0.00 N ATOM 337 CA GLY A 21 -0.445 -8.608 11.591 1.00 0.00 C ATOM 338 C GLY A 21 1.030 -8.861 11.351 1.00 0.00 C ATOM 339 O GLY A 21 1.839 -7.934 11.382 1.00 0.00 O ATOM 0 H GLY A 21 -0.465 -7.062 10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.648 -8.650 12.661 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.027 -9.403 11.125 1.00 0.00 H new ATOM 343 N ARG A 22 1.381 -10.121 11.110 1.00 0.00 N ATOM 344 CA ARG A 22 2.769 -10.496 10.864 1.00 0.00 C ATOM 345 C ARG A 22 3.097 -10.430 9.374 1.00 0.00 C ATOM 346 O ARG A 22 2.883 -11.440 8.671 1.00 0.00 O ATOM 347 CB ARG A 22 3.044 -11.902 11.408 1.00 0.00 C ATOM 348 CG ARG A 22 1.987 -12.927 11.025 1.00 0.00 C ATOM 349 CD ARG A 22 2.289 -14.290 11.625 1.00 0.00 C ATOM 350 NE ARG A 22 2.311 -14.252 13.086 1.00 0.00 N ATOM 351 CZ ARG A 22 2.404 -15.336 13.850 1.00 0.00 C ATOM 352 NH1 ARG A 22 2.483 -16.539 13.295 1.00 0.00 N ATOM 353 NH2 ARG A 22 2.417 -15.219 15.170 1.00 0.00 N ATOM 354 OXT ARG A 22 3.568 -9.365 8.922 1.00 0.00 O ATOM 0 H ARG A 22 0.723 -10.900 11.080 1.00 0.00 H new ATOM 0 HA ARG A 22 3.411 -9.785 11.385 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.014 -12.240 11.042 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.113 -11.854 12.495 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.009 -12.587 11.366 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.935 -13.010 9.939 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.539 -15.007 11.292 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.252 -14.643 11.257 1.00 0.00 H new ATOM 0 HE ARG A 22 2.252 -13.343 13.545 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.472 -16.634 12.279 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.554 -17.369 13.884 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.356 -14.297 15.601 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.488 -16.051 15.755 1.00 0.00 H new TER 368 ARG A 22