USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 : amide:sc= -6.03! K(o=-6!,f=-0.88) 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 -93:sc= 0.273 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.22! K(o=-3.2!,f=-0.23) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.822 2.650 12.172 1.00 0.00 C HETATM 2 O ACE A 0 2.661 2.647 11.761 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.213 1.853 13.386 1.00 0.00 C HETATM 0 H1 ACE A 0 4.977 1.125 13.113 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.607 2.523 14.150 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.339 1.332 13.776 1.00 0.00 H new ATOM 7 N MET A 1 4.794 3.343 11.587 1.00 0.00 N ATOM 8 CA MET A 1 4.548 4.157 10.402 1.00 0.00 C ATOM 9 C MET A 1 4.816 3.364 9.127 1.00 0.00 C ATOM 10 O MET A 1 5.952 3.287 8.658 1.00 0.00 O ATOM 11 CB MET A 1 5.420 5.417 10.430 1.00 0.00 C ATOM 12 CG MET A 1 6.876 5.147 10.775 1.00 0.00 C ATOM 13 SD MET A 1 7.867 6.652 10.836 1.00 0.00 S ATOM 14 CE MET A 1 9.476 5.983 11.246 1.00 0.00 C ATOM 0 H MET A 1 5.760 3.357 11.915 1.00 0.00 H new ATOM 0 HA MET A 1 3.498 4.451 10.408 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.371 5.903 9.456 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.008 6.117 11.157 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.929 4.643 11.740 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.300 4.467 10.036 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.200 6.795 11.319 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.420 5.460 12.200 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.789 5.287 10.468 1.00 0.00 H new ATOM 24 N ASN A 2 3.765 2.768 8.570 1.00 0.00 N ATOM 25 CA ASN A 2 3.899 1.989 7.345 1.00 0.00 C ATOM 26 C ASN A 2 3.520 2.824 6.135 1.00 0.00 C ATOM 27 O ASN A 2 2.414 3.359 6.049 1.00 0.00 O ATOM 28 CB ASN A 2 3.030 0.729 7.394 1.00 0.00 C ATOM 29 CG ASN A 2 3.353 -0.263 6.281 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.352 -1.473 6.504 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.615 0.236 5.070 1.00 0.00 N ATOM 0 H ASN A 2 2.817 2.810 8.945 1.00 0.00 H new ATOM 0 HA ASN A 2 4.943 1.689 7.259 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.164 0.240 8.359 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.981 1.015 7.324 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.823 -0.392 4.294 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.607 1.245 4.922 1.00 0.00 H new ATOM 38 N TRP A 3 4.453 2.926 5.204 1.00 0.00 N ATOM 39 CA TRP A 3 4.240 3.671 3.980 1.00 0.00 C ATOM 40 C TRP A 3 5.280 3.284 2.947 1.00 0.00 C ATOM 41 O TRP A 3 4.960 2.605 1.972 1.00 0.00 O ATOM 42 CB TRP A 3 4.258 5.179 4.242 1.00 0.00 C ATOM 43 CG TRP A 3 5.435 5.662 5.032 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.609 5.586 6.378 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.596 6.306 4.515 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.804 6.162 6.734 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.430 6.610 5.602 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.004 6.654 3.233 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.652 7.253 5.444 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.220 7.290 3.070 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.032 7.586 4.172 1.00 0.00 C ATOM 0 H TRP A 3 5.375 2.496 5.277 1.00 0.00 H new ATOM 0 HA TRP A 3 3.254 3.419 3.589 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.241 5.701 3.285 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.345 5.453 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.909 5.138 7.068 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.165 6.243 7.684 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.382 6.431 2.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.279 7.481 6.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.549 7.563 2.078 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.976 8.087 4.015 1.00 0.00 H new ATOM 62 N THR A 4 6.527 3.677 3.202 1.00 0.00 N ATOM 63 CA THR A 4 7.640 3.405 2.304 1.00 0.00 C ATOM 64 C THR A 4 7.153 3.178 0.874 1.00 0.00 C ATOM 65 O THR A 4 7.635 2.288 0.172 1.00 0.00 O ATOM 66 CB THR A 4 8.449 2.179 2.773 1.00 0.00 C ATOM 67 OG1 THR A 4 8.637 2.236 4.192 1.00 0.00 O ATOM 68 CG2 THR A 4 9.807 2.126 2.086 1.00 0.00 C ATOM 0 H THR A 4 6.791 4.194 4.041 1.00 0.00 H new ATOM 0 HA THR A 4 8.287 4.282 2.321 1.00 0.00 H new ATOM 0 HB THR A 4 7.890 1.281 2.509 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.150 1.454 4.486 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.357 1.252 2.435 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.667 2.060 1.007 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.371 3.028 2.324 1.00 0.00 H new ATOM 76 N GLY A 5 6.193 3.995 0.447 1.00 0.00 N ATOM 77 CA GLY A 5 5.636 3.849 -0.881 1.00 0.00 C ATOM 78 C GLY A 5 4.813 5.048 -1.317 1.00 0.00 C ATOM 79 O GLY A 5 3.988 4.945 -2.219 1.00 0.00 O ATOM 0 H GLY A 5 5.793 4.754 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.446 3.694 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.011 2.957 -0.910 1.00 0.00 H new ATOM 83 N LEU A 6 5.022 6.183 -0.667 1.00 0.00 N ATOM 84 CA LEU A 6 4.291 7.405 -1.009 1.00 0.00 C ATOM 85 C LEU A 6 5.184 8.409 -1.729 1.00 0.00 C ATOM 86 O LEU A 6 4.867 9.597 -1.797 1.00 0.00 O ATOM 87 CB LEU A 6 3.726 8.044 0.256 1.00 0.00 C ATOM 88 CG LEU A 6 4.703 8.114 1.432 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.702 9.247 1.249 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.956 8.270 2.745 1.00 0.00 C ATOM 0 H LEU A 6 5.688 6.289 0.098 1.00 0.00 H new ATOM 0 HA LEU A 6 3.478 7.129 -1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.393 9.054 0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.845 7.483 0.567 1.00 0.00 H new ATOM 0 HG LEU A 6 5.257 7.176 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.383 9.272 2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.271 9.086 0.333 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.169 10.195 1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.671 8.318 3.567 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.368 9.187 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.293 7.417 2.890 1.00 0.00 H new ATOM 102 N TYR A 7 6.292 7.928 -2.269 1.00 0.00 N ATOM 103 CA TYR A 7 7.238 8.793 -2.963 1.00 0.00 C ATOM 104 C TYR A 7 7.797 8.156 -4.238 1.00 0.00 C ATOM 105 O TYR A 7 7.756 8.766 -5.307 1.00 0.00 O ATOM 106 CB TYR A 7 8.382 9.174 -2.021 1.00 0.00 C ATOM 107 CG TYR A 7 9.060 7.981 -1.396 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.316 7.041 -0.710 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.430 7.782 -1.505 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.898 5.941 -0.150 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.032 6.673 -0.939 1.00 0.00 C ATOM 112 CZ TYR A 7 10.259 5.753 -0.261 1.00 0.00 C ATOM 113 OH TYR A 7 10.847 4.644 0.302 1.00 0.00 O ATOM 0 H TYR A 7 6.560 6.944 -2.241 1.00 0.00 H new ATOM 0 HA TYR A 7 6.693 9.687 -3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.120 9.755 -2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.995 9.818 -1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.249 7.180 -0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.033 8.502 -2.038 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.293 5.219 0.379 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.099 6.528 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 7 11.812 4.663 0.131 1.00 0.00 H new ATOM 123 N THR A 8 8.317 6.937 -4.128 1.00 0.00 N ATOM 124 CA THR A 8 8.895 6.248 -5.282 1.00 0.00 C ATOM 125 C THR A 8 8.094 5.016 -5.672 1.00 0.00 C ATOM 126 O THR A 8 8.592 4.146 -6.387 1.00 0.00 O ATOM 127 CB THR A 8 10.339 5.806 -5.000 1.00 0.00 C ATOM 128 OG1 THR A 8 10.362 4.947 -3.856 1.00 0.00 O ATOM 129 CG2 THR A 8 11.244 7.007 -4.769 1.00 0.00 C ATOM 0 H THR A 8 8.351 6.407 -3.257 1.00 0.00 H new ATOM 0 HA THR A 8 8.874 6.966 -6.102 1.00 0.00 H new ATOM 0 HB THR A 8 10.712 5.266 -5.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.540 5.478 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.260 6.665 -4.572 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.241 7.641 -5.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.881 7.577 -3.914 1.00 0.00 H new ATOM 137 N LEU A 9 6.856 4.942 -5.212 1.00 0.00 N ATOM 138 CA LEU A 9 6.011 3.797 -5.518 1.00 0.00 C ATOM 139 C LEU A 9 4.574 4.215 -5.759 1.00 0.00 C ATOM 140 O LEU A 9 4.018 3.981 -6.830 1.00 0.00 O ATOM 141 CB LEU A 9 6.084 2.777 -4.384 1.00 0.00 C ATOM 142 CG LEU A 9 7.466 2.156 -4.175 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.505 1.371 -2.879 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.837 1.267 -5.352 1.00 0.00 C ATOM 0 H LEU A 9 6.415 5.654 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 9 6.381 3.341 -6.436 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.773 3.260 -3.458 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.368 1.980 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 9 8.198 2.961 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.496 0.936 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.286 2.036 -2.044 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.761 0.575 -2.913 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.823 0.834 -5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.102 0.468 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.852 1.861 -6.266 1.00 0.00 H new ATOM 156 N LEU A 10 4.006 4.859 -4.759 1.00 0.00 N ATOM 157 CA LEU A 10 2.622 5.326 -4.801 1.00 0.00 C ATOM 158 C LEU A 10 1.692 4.298 -5.445 1.00 0.00 C ATOM 159 O LEU A 10 1.079 3.485 -4.752 1.00 0.00 O ATOM 160 CB LEU A 10 2.545 6.659 -5.539 1.00 0.00 C ATOM 161 CG LEU A 10 3.308 7.801 -4.863 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.809 7.560 -4.925 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.952 9.134 -5.503 1.00 0.00 C ATOM 0 H LEU A 10 4.488 5.077 -3.887 1.00 0.00 H new ATOM 0 HA LEU A 10 2.284 5.465 -3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.935 6.525 -6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.498 6.946 -5.637 1.00 0.00 H new ATOM 0 HG LEU A 10 3.013 7.833 -3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.330 8.384 -4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.049 6.627 -4.415 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.124 7.495 -5.966 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.504 9.934 -5.009 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.214 9.111 -6.561 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.882 9.314 -5.398 1.00 0.00 H new ATOM 175 N SER A 11 1.590 4.337 -6.770 1.00 0.00 N ATOM 176 CA SER A 11 0.736 3.405 -7.501 1.00 0.00 C ATOM 177 C SER A 11 1.315 1.991 -7.468 1.00 0.00 C ATOM 178 O SER A 11 0.771 1.074 -8.083 1.00 0.00 O ATOM 179 CB SER A 11 0.568 3.865 -8.950 1.00 0.00 C ATOM 180 OG SER A 11 -0.037 5.145 -9.013 1.00 0.00 O ATOM 0 H SER A 11 2.088 5.004 -7.360 1.00 0.00 H new ATOM 0 HA SER A 11 -0.240 3.389 -7.015 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.541 3.895 -9.440 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.041 3.144 -9.495 1.00 0.00 H new ATOM 0 HG SER A 11 -0.131 5.416 -9.950 1.00 0.00 H new ATOM 186 N ARG A 12 2.419 1.825 -6.746 1.00 0.00 N ATOM 187 CA ARG A 12 3.074 0.527 -6.629 1.00 0.00 C ATOM 188 C ARG A 12 2.909 -0.029 -5.220 1.00 0.00 C ATOM 189 O ARG A 12 3.580 -0.988 -4.835 1.00 0.00 O ATOM 190 CB ARG A 12 4.562 0.651 -6.963 1.00 0.00 C ATOM 191 CG ARG A 12 4.839 1.337 -8.290 1.00 0.00 C ATOM 192 CD ARG A 12 6.329 1.557 -8.500 1.00 0.00 C ATOM 193 NE ARG A 12 7.066 0.298 -8.550 1.00 0.00 N ATOM 194 CZ ARG A 12 8.374 0.216 -8.774 1.00 0.00 C ATOM 195 NH1 ARG A 12 9.087 1.318 -8.968 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.970 -0.968 -8.804 1.00 0.00 N ATOM 0 H ARG A 12 2.880 2.576 -6.232 1.00 0.00 H new ATOM 0 HA ARG A 12 2.605 -0.157 -7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.058 1.207 -6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.005 -0.345 -6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.441 0.732 -9.104 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.320 2.295 -8.321 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.487 2.107 -9.428 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.722 2.175 -7.693 1.00 0.00 H new ATOM 0 HE ARG A 12 6.548 -0.569 -8.405 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.632 2.231 -8.945 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.090 1.253 -9.140 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.425 -1.817 -8.655 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.974 -1.030 -8.976 1.00 0.00 H new ATOM 210 N VAL A 13 2.008 0.579 -4.459 1.00 0.00 N ATOM 211 CA VAL A 13 1.753 0.164 -3.089 1.00 0.00 C ATOM 212 C VAL A 13 0.337 -0.379 -2.937 1.00 0.00 C ATOM 213 O VAL A 13 -0.580 0.350 -2.557 1.00 0.00 O ATOM 214 CB VAL A 13 1.952 1.338 -2.115 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.199 0.837 -0.705 1.00 0.00 C ATOM 216 CG2 VAL A 13 3.095 2.223 -2.578 1.00 0.00 C ATOM 0 H VAL A 13 1.439 1.366 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 13 2.465 -0.626 -2.850 1.00 0.00 H new ATOM 0 HB VAL A 13 1.038 1.931 -2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.337 1.686 -0.036 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.344 0.248 -0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.094 0.216 -0.691 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.222 3.049 -1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.014 1.638 -2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.871 2.619 -3.569 1.00 0.00 H new ATOM 226 N ASN A 14 0.166 -1.658 -3.251 1.00 0.00 N ATOM 227 CA ASN A 14 -1.138 -2.306 -3.148 1.00 0.00 C ATOM 228 C ASN A 14 -1.731 -2.110 -1.757 1.00 0.00 C ATOM 229 O ASN A 14 -1.313 -2.757 -0.796 1.00 0.00 O ATOM 230 CB ASN A 14 -1.019 -3.800 -3.460 1.00 0.00 C ATOM 231 CG ASN A 14 -0.737 -4.074 -4.927 1.00 0.00 C ATOM 232 OD1 ASN A 14 -1.156 -5.097 -5.468 1.00 0.00 O ATOM 233 ND2 ASN A 14 -0.022 -3.163 -5.579 1.00 0.00 N ATOM 0 H ASN A 14 0.914 -2.268 -3.579 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.804 -1.845 -3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.221 -4.231 -2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.943 -4.301 -3.173 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.199 -3.298 -6.566 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.306 -2.329 -5.093 1.00 0.00 H new ATOM 240 N ARG A 15 -2.704 -1.210 -1.657 1.00 0.00 N ATOM 241 CA ARG A 15 -3.354 -0.924 -0.383 1.00 0.00 C ATOM 242 C ARG A 15 -4.019 -2.175 0.183 1.00 0.00 C ATOM 243 O ARG A 15 -5.001 -2.672 -0.371 1.00 0.00 O ATOM 244 CB ARG A 15 -4.394 0.186 -0.556 1.00 0.00 C ATOM 245 CG ARG A 15 -3.812 1.493 -1.073 1.00 0.00 C ATOM 246 CD ARG A 15 -2.822 2.095 -0.088 1.00 0.00 C ATOM 247 NE ARG A 15 -2.251 3.345 -0.581 1.00 0.00 N ATOM 248 CZ ARG A 15 -1.325 4.041 0.072 1.00 0.00 C ATOM 249 NH1 ARG A 15 -0.868 3.611 1.240 1.00 0.00 N ATOM 250 NH2 ARG A 15 -0.856 5.169 -0.444 1.00 0.00 N ATOM 0 H ARG A 15 -3.060 -0.666 -2.443 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.590 -0.592 0.320 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.166 -0.156 -1.245 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.880 0.369 0.402 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.315 1.318 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.618 2.203 -1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.322 2.275 0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.021 1.381 0.103 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.581 3.705 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.227 2.744 1.640 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.158 4.147 1.738 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.206 5.503 -1.342 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.146 5.703 0.057 1.00 0.00 H new ATOM 264 N HIS A 16 -3.475 -2.680 1.288 1.00 0.00 N ATOM 265 CA HIS A 16 -4.011 -3.873 1.935 1.00 0.00 C ATOM 266 C HIS A 16 -4.007 -5.064 0.981 1.00 0.00 C ATOM 267 O HIS A 16 -3.472 -4.986 -0.125 1.00 0.00 O ATOM 268 CB HIS A 16 -5.432 -3.613 2.441 1.00 0.00 C ATOM 269 CG HIS A 16 -5.516 -2.511 3.450 1.00 0.00 C ATOM 270 ND1 HIS A 16 -5.948 -1.238 3.141 1.00 0.00 N ATOM 271 CD2 HIS A 16 -5.223 -2.496 4.773 1.00 0.00 C ATOM 272 CE1 HIS A 16 -5.916 -0.488 4.228 1.00 0.00 C ATOM 273 NE2 HIS A 16 -5.481 -1.228 5.231 1.00 0.00 N ATOM 0 H HIS A 16 -2.661 -2.279 1.754 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.369 -4.111 2.783 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.071 -3.368 1.593 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.825 -4.529 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.855 -3.326 5.358 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.198 0.553 4.286 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.357 -0.909 6.192 1.00 0.00 H new ATOM 282 N SER A 17 -4.605 -6.168 1.419 1.00 0.00 N ATOM 283 CA SER A 17 -4.672 -7.377 0.606 1.00 0.00 C ATOM 284 C SER A 17 -5.875 -7.338 -0.331 1.00 0.00 C ATOM 285 O SER A 17 -6.602 -6.345 -0.383 1.00 0.00 O ATOM 286 CB SER A 17 -4.748 -8.615 1.501 1.00 0.00 C ATOM 287 OG SER A 17 -3.610 -8.710 2.340 1.00 0.00 O ATOM 0 H SER A 17 -5.050 -6.250 2.333 1.00 0.00 H new ATOM 0 HA SER A 17 -3.766 -7.429 0.002 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.650 -8.572 2.111 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.824 -9.510 0.883 1.00 0.00 H new ATOM 0 HG SER A 17 -3.684 -9.509 2.903 1.00 0.00 H new ATOM 293 N THR A 18 -6.078 -8.424 -1.070 1.00 0.00 N ATOM 294 CA THR A 18 -7.193 -8.517 -2.006 1.00 0.00 C ATOM 295 C THR A 18 -8.530 -8.442 -1.275 1.00 0.00 C ATOM 296 O THR A 18 -8.696 -9.025 -0.203 1.00 0.00 O ATOM 297 CB THR A 18 -7.136 -9.824 -2.819 1.00 0.00 C ATOM 298 OG1 THR A 18 -5.877 -9.926 -3.495 1.00 0.00 O ATOM 299 CG2 THR A 18 -8.266 -9.882 -3.836 1.00 0.00 C ATOM 0 H THR A 18 -5.484 -9.253 -1.039 1.00 0.00 H new ATOM 0 HA THR A 18 -7.107 -7.671 -2.688 1.00 0.00 H new ATOM 0 HB THR A 18 -7.248 -10.659 -2.127 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.848 -10.760 -4.008 1.00 0.00 H new ATOM 0 HG21 THR A 18 -8.203 -10.814 -4.397 1.00 0.00 H new ATOM 0 HG22 THR A 18 -9.224 -9.834 -3.318 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.181 -9.039 -4.522 1.00 0.00 H new ATOM 307 N ALA A 19 -9.480 -7.721 -1.862 1.00 0.00 N ATOM 308 CA ALA A 19 -10.803 -7.569 -1.268 1.00 0.00 C ATOM 309 C ALA A 19 -11.523 -8.910 -1.180 1.00 0.00 C ATOM 310 O ALA A 19 -11.257 -9.821 -1.964 1.00 0.00 O ATOM 311 CB ALA A 19 -11.630 -6.575 -2.070 1.00 0.00 C ATOM 0 H ALA A 19 -9.358 -7.233 -2.749 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.678 -7.187 -0.255 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.615 -6.471 -1.616 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.129 -5.607 -2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.739 -6.934 -3.093 1.00 0.00 H new ATOM 317 N ILE A 20 -12.435 -9.023 -0.220 1.00 0.00 N ATOM 318 CA ILE A 20 -13.195 -10.253 -0.027 1.00 0.00 C ATOM 319 C ILE A 20 -14.633 -9.949 0.383 1.00 0.00 C ATOM 320 O ILE A 20 -14.890 -9.001 1.125 1.00 0.00 O ATOM 321 CB ILE A 20 -12.541 -11.155 1.040 1.00 0.00 C ATOM 322 CG1 ILE A 20 -13.329 -12.460 1.193 1.00 0.00 C ATOM 323 CG2 ILE A 20 -12.450 -10.421 2.370 1.00 0.00 C ATOM 324 CD1 ILE A 20 -12.674 -13.461 2.120 1.00 0.00 C ATOM 0 H ILE A 20 -12.666 -8.278 0.437 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.198 -10.780 -0.981 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.530 -11.403 0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -14.326 -12.230 1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -13.454 -12.916 0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.986 -11.070 3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.848 -9.521 2.248 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -13.451 -10.146 2.703 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -13.289 -14.359 2.179 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.688 -13.721 1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.573 -13.025 3.114 1.00 0.00 H new ATOM 336 N GLY A 21 -15.567 -10.759 -0.108 1.00 0.00 N ATOM 337 CA GLY A 21 -16.968 -10.562 0.217 1.00 0.00 C ATOM 338 C GLY A 21 -17.241 -10.681 1.704 1.00 0.00 C ATOM 339 O GLY A 21 -17.838 -9.788 2.305 1.00 0.00 O ATOM 0 H GLY A 21 -15.378 -11.549 -0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.283 -9.578 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -17.569 -11.296 -0.319 1.00 0.00 H new ATOM 343 N ARG A 22 -16.803 -11.787 2.297 1.00 0.00 N ATOM 344 CA ARG A 22 -17.003 -12.021 3.722 1.00 0.00 C ATOM 345 C ARG A 22 -15.977 -13.016 4.258 1.00 0.00 C ATOM 346 O ARG A 22 -14.920 -12.568 4.750 1.00 0.00 O ATOM 347 CB ARG A 22 -18.420 -12.537 3.983 1.00 0.00 C ATOM 348 CG ARG A 22 -18.729 -12.753 5.455 1.00 0.00 C ATOM 349 CD ARG A 22 -20.147 -13.261 5.659 1.00 0.00 C ATOM 350 NE ARG A 22 -20.372 -14.539 4.987 1.00 0.00 N ATOM 351 CZ ARG A 22 -21.525 -15.201 5.029 1.00 0.00 C ATOM 352 NH1 ARG A 22 -22.553 -14.710 5.708 1.00 0.00 N ATOM 353 NH2 ARG A 22 -21.649 -16.358 4.392 1.00 0.00 N ATOM 354 OXT ARG A 22 -16.240 -14.235 4.182 1.00 0.00 O ATOM 0 H ARG A 22 -16.307 -12.535 1.812 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.870 -11.073 4.243 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.137 -11.828 3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.559 -13.477 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.022 -13.468 5.875 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -18.596 -11.817 5.997 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.342 -13.373 6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.855 -12.523 5.281 1.00 0.00 H new ATOM 0 HE ARG A 22 -19.602 -14.946 4.456 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.461 -13.822 6.201 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.435 -15.221 5.738 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.860 -16.740 3.870 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -22.533 -16.866 4.424 1.00 0.00 H new TER 368 ARG A 22