USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 332 hydrogens (4 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 NoAdj-H: B 210 SEP H2 : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD NoAdj-H: B 210 SEP H : B 210 SEP N : B 209 ILE C :(H bumps) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -165:sc= -0.0239 (180deg=-0.314) USER MOD Single : A 16 SER OG : rot -63:sc= -2.28! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -164:sc= 0.225 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.249 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -7.29! C(o=-7.3!,f=-18!) USER MOD Single : A 27 HIS : no HD1:sc= -3.72! C(o=-3.7!,f=-5.3!) USER MOD Single : A 29 THR OG1 : rot -19:sc= 0.371 USER MOD Single : A 30 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.013) USER MOD Single : A 32 SER OG : rot 39:sc= -0.7 USER MOD Single : A 33 GLN : amide:sc= 0.343 X(o=0.34,f=-0.007) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 9.274 12.131 -1.167 1.00 15.00 N ATOM 2 CA LEU A 7 8.629 10.867 -0.745 1.00 15.00 C ATOM 3 C LEU A 7 9.674 9.758 -0.646 1.00 15.00 C ATOM 4 O LEU A 7 10.405 9.503 -1.601 1.00 15.00 O ATOM 5 CB LEU A 7 7.531 10.482 -1.749 1.00 15.00 C ATOM 6 CG LEU A 7 6.701 9.244 -1.386 1.00 15.00 C ATOM 7 CD1 LEU A 7 5.963 9.453 -0.073 1.00 15.00 C ATOM 8 CD2 LEU A 7 5.715 8.923 -2.498 1.00 15.00 C ATOM 0 HA LEU A 7 8.174 11.005 0.236 1.00 15.00 H new ATOM 0 HB2 LEU A 7 6.855 11.329 -1.862 1.00 15.00 H new ATOM 0 HB3 LEU A 7 7.996 10.313 -2.720 1.00 15.00 H new ATOM 0 HG LEU A 7 7.382 8.401 -1.266 1.00 15.00 H new ATOM 0 HD11 LEU A 7 5.381 8.562 0.163 1.00 15.00 H new ATOM 0 HD12 LEU A 7 6.683 9.638 0.724 1.00 15.00 H new ATOM 0 HD13 LEU A 7 5.294 10.309 -0.164 1.00 15.00 H new ATOM 0 HD21 LEU A 7 5.134 8.042 -2.226 1.00 15.00 H new ATOM 0 HD22 LEU A 7 5.044 9.769 -2.645 1.00 15.00 H new ATOM 0 HD23 LEU A 7 6.259 8.727 -3.422 1.00 15.00 H new ATOM 22 N PRO A 8 9.770 9.098 0.523 1.00 15.00 N ATOM 23 CA PRO A 8 10.730 8.010 0.754 1.00 15.00 C ATOM 24 C PRO A 8 10.644 6.899 -0.297 1.00 15.00 C ATOM 25 O PRO A 8 9.551 6.431 -0.632 1.00 15.00 O ATOM 26 CB PRO A 8 10.326 7.466 2.128 1.00 15.00 C ATOM 27 CG PRO A 8 9.656 8.606 2.806 1.00 15.00 C ATOM 28 CD PRO A 8 8.958 9.379 1.723 1.00 15.00 C ATOM 0 HA PRO A 8 11.758 8.369 0.697 1.00 15.00 H new ATOM 0 HB2 PRO A 8 9.655 6.612 2.034 1.00 15.00 H new ATOM 0 HB3 PRO A 8 11.196 7.127 2.691 1.00 15.00 H new ATOM 0 HG2 PRO A 8 8.945 8.253 3.553 1.00 15.00 H new ATOM 0 HG3 PRO A 8 10.381 9.231 3.326 1.00 15.00 H new ATOM 0 HD2 PRO A 8 7.927 9.050 1.596 1.00 15.00 H new ATOM 0 HD3 PRO A 8 8.927 10.445 1.947 1.00 15.00 H new ATOM 36 N PRO A 9 11.807 6.456 -0.813 1.00 15.00 N ATOM 37 CA PRO A 9 11.892 5.354 -1.780 1.00 15.00 C ATOM 38 C PRO A 9 11.262 4.074 -1.242 1.00 15.00 C ATOM 39 O PRO A 9 10.783 3.233 -2.004 1.00 15.00 O ATOM 40 CB PRO A 9 13.397 5.160 -1.999 1.00 15.00 C ATOM 41 CG PRO A 9 14.015 6.448 -1.582 1.00 15.00 C ATOM 42 CD PRO A 9 13.138 7.003 -0.494 1.00 15.00 C ATOM 0 HA PRO A 9 11.352 5.582 -2.699 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.778 4.329 -1.406 1.00 15.00 H new ATOM 0 HB3 PRO A 9 13.618 4.935 -3.042 1.00 15.00 H new ATOM 0 HG2 PRO A 9 15.032 6.293 -1.221 1.00 15.00 H new ATOM 0 HG3 PRO A 9 14.077 7.140 -2.422 1.00 15.00 H new ATOM 0 HD2 PRO A 9 13.475 6.688 0.493 1.00 15.00 H new ATOM 0 HD3 PRO A 9 13.135 8.093 -0.497 1.00 15.00 H new ATOM 50 N GLY A 10 11.310 3.925 0.081 1.00 15.00 N ATOM 51 CA GLY A 10 10.765 2.756 0.751 1.00 15.00 C ATOM 52 C GLY A 10 9.286 2.512 0.480 1.00 15.00 C ATOM 53 O GLY A 10 8.758 1.465 0.857 1.00 15.00 O ATOM 0 H GLY A 10 11.726 4.610 0.712 1.00 15.00 H new ATOM 0 HA2 GLY A 10 11.329 1.877 0.440 1.00 15.00 H new ATOM 0 HA3 GLY A 10 10.912 2.866 1.825 1.00 15.00 H new ATOM 57 N TRP A 11 8.608 3.474 -0.146 1.00 15.00 N ATOM 58 CA TRP A 11 7.205 3.303 -0.506 1.00 15.00 C ATOM 59 C TRP A 11 7.104 2.690 -1.895 1.00 15.00 C ATOM 60 O TRP A 11 7.345 3.350 -2.908 1.00 15.00 O ATOM 61 CB TRP A 11 6.447 4.637 -0.441 1.00 15.00 C ATOM 62 CG TRP A 11 6.234 5.117 0.969 1.00 15.00 C ATOM 63 CD1 TRP A 11 7.127 5.791 1.750 1.00 15.00 C ATOM 64 CD2 TRP A 11 5.059 4.949 1.770 1.00 15.00 C ATOM 65 NE1 TRP A 11 6.578 6.061 2.976 1.00 15.00 N ATOM 66 CE2 TRP A 11 5.311 5.558 3.015 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.822 4.350 1.559 1.00 15.00 C ATOM 68 CZ2 TRP A 11 4.370 5.582 4.039 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.888 4.374 2.574 1.00 15.00 C ATOM 70 CH2 TRP A 11 3.166 4.986 3.800 1.00 15.00 C ATOM 0 H TRP A 11 9.007 4.374 -0.412 1.00 15.00 H new ATOM 0 HA TRP A 11 6.741 2.630 0.214 1.00 15.00 H new ATOM 0 HB2 TRP A 11 7.002 5.393 -0.998 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.480 4.525 -0.932 1.00 15.00 H new ATOM 0 HD1 TRP A 11 8.124 6.072 1.445 1.00 15.00 H new ATOM 0 HE1 TRP A 11 7.042 6.558 3.736 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.596 3.874 0.616 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 4.584 6.054 4.987 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.924 3.912 2.419 1.00 15.00 H new ATOM 0 HH2 TRP A 11 2.412 4.987 4.574 1.00 15.00 H new ATOM 81 N GLU A 12 6.773 1.409 -1.912 1.00 15.00 N ATOM 82 CA GLU A 12 6.728 0.612 -3.127 1.00 15.00 C ATOM 83 C GLU A 12 5.343 0.689 -3.739 1.00 15.00 C ATOM 84 O GLU A 12 4.348 0.790 -3.029 1.00 15.00 O ATOM 85 CB GLU A 12 7.040 -0.851 -2.789 1.00 15.00 C ATOM 86 CG GLU A 12 8.282 -1.033 -1.933 1.00 15.00 C ATOM 87 CD GLU A 12 9.543 -1.220 -2.746 1.00 15.00 C ATOM 88 OE1 GLU A 12 9.860 -0.354 -3.583 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 10.227 -2.249 -2.544 1.00 15.00 O ATOM 0 H GLU A 12 6.525 0.887 -1.072 1.00 15.00 H new ATOM 0 HA GLU A 12 7.463 0.996 -3.834 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.185 -1.284 -2.269 1.00 15.00 H new ATOM 0 HB3 GLU A 12 7.165 -1.409 -3.717 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.400 -0.164 -1.286 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.144 -1.898 -1.284 1.00 15.00 H new ATOM 96 N LYS A 13 5.275 0.623 -5.050 1.00 15.00 N ATOM 97 CA LYS A 13 3.996 0.667 -5.735 1.00 15.00 C ATOM 98 C LYS A 13 3.546 -0.749 -6.071 1.00 15.00 C ATOM 99 O LYS A 13 4.011 -1.361 -7.031 1.00 15.00 O ATOM 100 CB LYS A 13 4.112 1.540 -6.978 1.00 15.00 C ATOM 101 CG LYS A 13 4.879 2.818 -6.703 1.00 15.00 C ATOM 102 CD LYS A 13 4.077 3.797 -5.879 1.00 15.00 C ATOM 103 CE LYS A 13 4.968 4.881 -5.289 1.00 15.00 C ATOM 104 NZ LYS A 13 5.503 5.800 -6.328 1.00 15.00 N1+ ATOM 0 H LYS A 13 6.085 0.539 -5.664 1.00 15.00 H new ATOM 0 HA LYS A 13 3.238 1.110 -5.089 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.611 0.980 -7.769 1.00 15.00 H new ATOM 0 HB3 LYS A 13 3.115 1.787 -7.342 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.805 2.579 -6.181 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.157 3.284 -7.648 1.00 15.00 H new ATOM 0 HD2 LYS A 13 3.307 4.254 -6.501 1.00 15.00 H new ATOM 0 HD3 LYS A 13 3.565 3.267 -5.076 1.00 15.00 H new ATOM 0 HE2 LYS A 13 4.401 5.455 -4.556 1.00 15.00 H new ATOM 0 HE3 LYS A 13 5.798 4.416 -4.756 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 6.103 6.520 -5.878 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 6.067 5.258 -7.014 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 4.713 6.265 -6.820 1.00 15.00 H new ATOM 118 N ARG A 14 2.667 -1.268 -5.229 1.00 15.00 N ATOM 119 CA ARG A 14 2.251 -2.662 -5.276 1.00 15.00 C ATOM 120 C ARG A 14 0.767 -2.749 -5.620 1.00 15.00 C ATOM 121 O ARG A 14 -0.008 -1.854 -5.286 1.00 15.00 O ATOM 122 CB ARG A 14 2.542 -3.322 -3.921 1.00 15.00 C ATOM 123 CG ARG A 14 2.143 -4.789 -3.828 1.00 15.00 C ATOM 124 CD ARG A 14 2.992 -5.683 -4.715 1.00 15.00 C ATOM 125 NE ARG A 14 2.603 -7.088 -4.588 1.00 15.00 N ATOM 126 CZ ARG A 14 3.394 -8.117 -4.893 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.615 -7.915 -5.367 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 2.963 -9.359 -4.723 1.00 15.00 N ATOM 0 H ARG A 14 2.218 -0.730 -4.488 1.00 15.00 H new ATOM 0 HA ARG A 14 2.809 -3.190 -6.049 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.608 -3.236 -3.712 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.019 -2.767 -3.142 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.231 -5.121 -2.793 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.095 -4.895 -4.108 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.891 -5.369 -5.754 1.00 15.00 H new ATOM 0 HD3 ARG A 14 4.043 -5.570 -4.449 1.00 15.00 H new ATOM 0 HE ARG A 14 1.665 -7.294 -4.244 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.959 -6.964 -5.502 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.211 -8.710 -5.597 1.00 15.00 H new ATOM 0 HH21 ARG A 14 2.025 -9.528 -4.359 1.00 15.00 H new ATOM 0 HH22 ARG A 14 3.569 -10.146 -4.957 1.00 15.00 H new ATOM 142 N MET A 15 0.367 -3.831 -6.271 1.00 15.00 N ATOM 143 CA MET A 15 -1.007 -3.966 -6.723 1.00 15.00 C ATOM 144 C MET A 15 -1.847 -4.625 -5.630 1.00 15.00 C ATOM 145 O MET A 15 -1.484 -5.664 -5.077 1.00 15.00 O ATOM 146 CB MET A 15 -1.062 -4.793 -8.011 1.00 15.00 C ATOM 147 CG MET A 15 -2.126 -4.332 -9.001 1.00 15.00 C ATOM 148 SD MET A 15 -3.814 -4.509 -8.384 1.00 15.00 S ATOM 149 CE MET A 15 -3.965 -6.295 -8.326 1.00 15.00 C ATOM 0 H MET A 15 0.970 -4.622 -6.496 1.00 15.00 H new ATOM 0 HA MET A 15 -1.413 -2.976 -6.932 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.087 -4.754 -8.497 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.248 -5.836 -7.753 1.00 15.00 H new ATOM 0 HG2 MET A 15 -1.948 -3.286 -9.252 1.00 15.00 H new ATOM 0 HG3 MET A 15 -2.024 -4.903 -9.924 1.00 15.00 H new ATOM 0 HE1 MET A 15 -5.015 -6.568 -8.225 1.00 15.00 H new ATOM 0 HE2 MET A 15 -3.565 -6.724 -9.245 1.00 15.00 H new ATOM 0 HE3 MET A 15 -3.406 -6.680 -7.473 1.00 15.00 H new ATOM 159 N SER A 16 -2.975 -3.998 -5.346 1.00 15.00 N ATOM 160 CA SER A 16 -3.839 -4.353 -4.237 1.00 15.00 C ATOM 161 C SER A 16 -4.860 -5.380 -4.662 1.00 15.00 C ATOM 162 O SER A 16 -5.665 -5.115 -5.567 1.00 15.00 O ATOM 163 CB SER A 16 -4.582 -3.121 -3.748 1.00 15.00 C ATOM 164 OG SER A 16 -3.714 -2.033 -3.553 1.00 15.00 O ATOM 0 H SER A 16 -3.322 -3.210 -5.893 1.00 15.00 H new ATOM 0 HA SER A 16 -3.215 -4.764 -3.443 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.350 -2.848 -4.472 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.092 -3.351 -2.813 1.00 15.00 H new ATOM 0 HG SER A 16 -3.063 -2.255 -2.855 1.00 15.00 H new ATOM 170 N ARG A 17 -4.866 -6.494 -3.933 1.00 15.00 N ATOM 171 CA ARG A 17 -5.613 -7.694 -4.290 1.00 15.00 C ATOM 172 C ARG A 17 -7.128 -7.522 -4.159 1.00 15.00 C ATOM 173 O ARG A 17 -7.896 -8.196 -4.844 1.00 15.00 O ATOM 174 CB ARG A 17 -5.158 -8.847 -3.387 1.00 15.00 C ATOM 175 CG ARG A 17 -5.736 -10.196 -3.776 1.00 15.00 C ATOM 176 CD ARG A 17 -5.221 -11.309 -2.882 1.00 15.00 C ATOM 177 NE ARG A 17 -5.746 -12.612 -3.283 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.538 -13.369 -2.518 1.00 15.00 C ATOM 179 NH1 ARG A 17 -6.944 -12.926 -1.330 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -6.939 -14.561 -2.949 1.00 15.00 N ATOM 0 H ARG A 17 -4.342 -6.588 -3.063 1.00 15.00 H new ATOM 0 HA ARG A 17 -5.406 -7.904 -5.340 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.070 -8.908 -3.412 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.441 -8.624 -2.358 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.824 -10.156 -3.717 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.481 -10.415 -4.813 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.132 -11.329 -2.917 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.503 -11.106 -1.849 1.00 15.00 H new ATOM 0 HE ARG A 17 -5.492 -12.966 -4.205 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.651 -12.006 -1.001 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.549 -13.506 -0.749 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.642 -14.899 -3.865 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -7.544 -15.138 -2.364 1.00 15.00 H new ATOM 194 N SER A 18 -7.559 -6.645 -3.269 1.00 15.00 N ATOM 195 CA SER A 18 -8.976 -6.532 -2.954 1.00 15.00 C ATOM 196 C SER A 18 -9.697 -5.607 -3.939 1.00 15.00 C ATOM 197 O SER A 18 -10.495 -6.059 -4.760 1.00 15.00 O ATOM 198 CB SER A 18 -9.148 -6.039 -1.510 1.00 15.00 C ATOM 199 OG SER A 18 -10.468 -6.245 -1.038 1.00 15.00 O ATOM 0 H SER A 18 -6.955 -6.004 -2.754 1.00 15.00 H new ATOM 0 HA SER A 18 -9.430 -7.518 -3.048 1.00 15.00 H new ATOM 0 HB2 SER A 18 -8.444 -6.561 -0.861 1.00 15.00 H new ATOM 0 HB3 SER A 18 -8.904 -4.978 -1.457 1.00 15.00 H new ATOM 0 HG SER A 18 -10.540 -5.921 -0.116 1.00 15.00 H new ATOM 205 N SER A 19 -9.386 -4.318 -3.883 1.00 15.00 N ATOM 206 CA SER A 19 -10.120 -3.324 -4.657 1.00 15.00 C ATOM 207 C SER A 19 -9.500 -3.110 -6.045 1.00 15.00 C ATOM 208 O SER A 19 -10.098 -2.459 -6.903 1.00 15.00 O ATOM 209 CB SER A 19 -10.175 -2.006 -3.868 1.00 15.00 C ATOM 210 OG SER A 19 -11.036 -1.054 -4.467 1.00 15.00 O ATOM 0 H SER A 19 -8.632 -3.937 -3.311 1.00 15.00 H new ATOM 0 HA SER A 19 -11.134 -3.690 -4.820 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.512 -2.208 -2.851 1.00 15.00 H new ATOM 0 HB3 SER A 19 -9.171 -1.588 -3.794 1.00 15.00 H new ATOM 0 HG SER A 19 -10.854 -0.167 -4.093 1.00 15.00 H new ATOM 216 N GLY A 20 -8.316 -3.672 -6.272 1.00 15.00 N ATOM 217 CA GLY A 20 -7.614 -3.422 -7.522 1.00 15.00 C ATOM 218 C GLY A 20 -6.989 -2.043 -7.510 1.00 15.00 C ATOM 219 O GLY A 20 -7.303 -1.195 -8.340 1.00 15.00 O ATOM 0 H GLY A 20 -7.833 -4.290 -5.621 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -6.842 -4.177 -7.670 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -8.307 -3.507 -8.359 1.00 15.00 H new ATOM 223 N ARG A 21 -6.105 -1.832 -6.554 1.00 15.00 N ATOM 224 CA ARG A 21 -5.615 -0.480 -6.230 1.00 15.00 C ATOM 225 C ARG A 21 -4.099 -0.392 -6.295 1.00 15.00 C ATOM 226 O ARG A 21 -3.420 -1.372 -6.076 1.00 15.00 O ATOM 227 CB ARG A 21 -6.090 -0.057 -4.840 1.00 15.00 C ATOM 228 CG ARG A 21 -7.578 0.222 -4.759 1.00 15.00 C ATOM 229 CD ARG A 21 -7.985 1.342 -5.699 1.00 15.00 C ATOM 230 NE ARG A 21 -9.419 1.611 -5.642 1.00 15.00 N ATOM 231 CZ ARG A 21 -10.176 1.838 -6.719 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.636 1.809 -7.934 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -11.468 2.101 -6.583 1.00 15.00 N ATOM 0 H ARG A 21 -5.703 -2.573 -5.980 1.00 15.00 H new ATOM 0 HA ARG A 21 -6.026 0.196 -6.980 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -5.838 -0.841 -4.126 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.545 0.837 -4.537 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.133 -0.683 -5.007 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -7.844 0.489 -3.736 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.436 2.248 -5.442 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.706 1.078 -6.719 1.00 15.00 H new ATOM 0 HE ARG A 21 -9.869 1.626 -4.727 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -8.641 1.613 -8.045 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -10.217 1.983 -8.754 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -11.887 2.131 -5.654 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -12.043 2.274 -7.408 1.00 15.00 H new ATOM 247 N VAL A 22 -3.555 0.767 -6.608 1.00 15.00 N ATOM 248 CA VAL A 22 -2.113 0.922 -6.525 1.00 15.00 C ATOM 249 C VAL A 22 -1.769 1.388 -5.121 1.00 15.00 C ATOM 250 O VAL A 22 -1.801 2.585 -4.825 1.00 15.00 O ATOM 251 CB VAL A 22 -1.551 1.951 -7.528 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.048 1.770 -7.685 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.254 1.852 -8.874 1.00 15.00 C ATOM 0 H VAL A 22 -4.069 1.593 -6.913 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.666 -0.042 -6.767 1.00 15.00 H new ATOM 0 HB VAL A 22 -1.740 2.949 -7.132 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.334 2.503 -8.396 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.438 1.912 -6.720 1.00 15.00 H new ATOM 0 HG13 VAL A 22 0.161 0.765 -8.052 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.835 2.590 -9.558 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.112 0.853 -9.286 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -3.319 2.042 -8.743 1.00 15.00 H new ATOM 263 N TYR A 23 -1.493 0.435 -4.241 1.00 15.00 N ATOM 264 CA TYR A 23 -1.240 0.764 -2.857 1.00 15.00 C ATOM 265 C TYR A 23 0.256 0.878 -2.618 1.00 15.00 C ATOM 266 O TYR A 23 1.054 0.125 -3.184 1.00 15.00 O ATOM 267 CB TYR A 23 -1.883 -0.250 -1.901 1.00 15.00 C ATOM 268 CG TYR A 23 -1.115 -1.530 -1.625 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.202 -2.612 -2.482 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.342 -1.664 -0.478 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.543 -3.790 -2.216 1.00 15.00 C ATOM 272 CE2 TYR A 23 0.322 -2.843 -0.201 1.00 15.00 C ATOM 273 CZ TYR A 23 0.218 -3.905 -1.073 1.00 15.00 C ATOM 274 OH TYR A 23 0.880 -5.085 -0.808 1.00 15.00 O ATOM 0 H TYR A 23 -1.440 -0.559 -4.463 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.703 1.728 -2.646 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.060 0.249 -0.948 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -2.859 -0.522 -2.304 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.799 -2.531 -3.378 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.259 -0.833 0.207 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.622 -4.622 -2.901 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.920 -2.932 0.694 1.00 15.00 H new ATOM 0 HH TYR A 23 1.372 -5.002 0.035 1.00 15.00 H new ATOM 284 N TYR A 24 0.618 1.806 -1.766 1.00 15.00 N ATOM 285 CA TYR A 24 2.005 2.072 -1.459 1.00 15.00 C ATOM 286 C TYR A 24 2.438 1.203 -0.283 1.00 15.00 C ATOM 287 O TYR A 24 2.054 1.450 0.858 1.00 15.00 O ATOM 288 CB TYR A 24 2.173 3.545 -1.099 1.00 15.00 C ATOM 289 CG TYR A 24 1.609 4.502 -2.123 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.310 4.792 -3.278 1.00 15.00 C ATOM 291 CD2 TYR A 24 0.391 5.145 -1.917 1.00 15.00 C ATOM 292 CE1 TYR A 24 1.823 5.690 -4.200 1.00 15.00 C ATOM 293 CE2 TYR A 24 -0.109 6.041 -2.842 1.00 15.00 C ATOM 294 CZ TYR A 24 0.612 6.313 -3.980 1.00 15.00 C ATOM 295 OH TYR A 24 0.122 7.212 -4.902 1.00 15.00 O ATOM 0 H TYR A 24 -0.042 2.400 -1.264 1.00 15.00 H new ATOM 0 HA TYR A 24 2.623 1.841 -2.327 1.00 15.00 H new ATOM 0 HB2 TYR A 24 1.689 3.730 -0.140 1.00 15.00 H new ATOM 0 HB3 TYR A 24 3.234 3.756 -0.967 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.257 4.305 -3.460 1.00 15.00 H new ATOM 0 HD2 TYR A 24 -0.172 4.940 -1.019 1.00 15.00 H new ATOM 0 HE1 TYR A 24 2.388 5.907 -5.095 1.00 15.00 H new ATOM 0 HE2 TYR A 24 -1.060 6.524 -2.672 1.00 15.00 H new ATOM 0 HH TYR A 24 -0.742 7.558 -4.594 1.00 15.00 H new ATOM 305 N PHE A 25 3.187 0.154 -0.570 1.00 15.00 N ATOM 306 CA PHE A 25 3.701 -0.717 0.473 1.00 15.00 C ATOM 307 C PHE A 25 5.071 -0.225 0.929 1.00 15.00 C ATOM 308 O PHE A 25 6.034 -0.271 0.178 1.00 15.00 O ATOM 309 CB PHE A 25 3.791 -2.178 -0.012 1.00 15.00 C ATOM 310 CG PHE A 25 4.602 -3.045 0.909 1.00 15.00 C ATOM 311 CD1 PHE A 25 4.022 -3.677 1.998 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.963 -3.183 0.710 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.790 -4.427 2.865 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.731 -3.919 1.577 1.00 15.00 C ATOM 315 CZ PHE A 25 6.153 -4.539 2.654 1.00 15.00 C ATOM 0 H PHE A 25 3.453 -0.116 -1.517 1.00 15.00 H new ATOM 0 HA PHE A 25 3.009 -0.688 1.315 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.786 -2.590 -0.101 1.00 15.00 H new ATOM 0 HB3 PHE A 25 4.233 -2.199 -1.008 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.960 -3.582 2.169 1.00 15.00 H new ATOM 0 HD2 PHE A 25 6.428 -2.705 -0.139 1.00 15.00 H new ATOM 0 HE1 PHE A 25 4.329 -4.925 3.705 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.794 -4.010 1.410 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.760 -5.114 3.337 1.00 15.00 H new ATOM 325 N ASN A 26 5.158 0.255 2.151 1.00 15.00 N ATOM 326 CA ASN A 26 6.431 0.720 2.685 1.00 15.00 C ATOM 327 C ASN A 26 7.002 -0.300 3.666 1.00 15.00 C ATOM 328 O ASN A 26 6.335 -0.677 4.616 1.00 15.00 O ATOM 329 CB ASN A 26 6.249 2.068 3.381 1.00 15.00 C ATOM 330 CG ASN A 26 7.500 2.517 4.100 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.738 2.139 5.242 1.00 15.00 O ATOM 332 ND2 ASN A 26 8.307 3.331 3.440 1.00 15.00 N ATOM 0 H ASN A 26 4.371 0.335 2.794 1.00 15.00 H new ATOM 0 HA ASN A 26 7.131 0.839 1.858 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.967 2.820 2.644 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.428 1.998 4.095 1.00 15.00 H new ATOM 0 HD21 ASN A 26 9.163 3.667 3.880 1.00 15.00 H new ATOM 0 HD22 ASN A 26 8.073 3.622 2.491 1.00 15.00 H new ATOM 339 N HIS A 27 8.239 -0.740 3.456 1.00 15.00 N ATOM 340 CA HIS A 27 8.833 -1.725 4.364 1.00 15.00 C ATOM 341 C HIS A 27 9.890 -1.129 5.283 1.00 15.00 C ATOM 342 O HIS A 27 10.628 -1.870 5.924 1.00 15.00 O ATOM 343 CB HIS A 27 9.412 -2.945 3.627 1.00 15.00 C ATOM 344 CG HIS A 27 10.049 -2.669 2.303 1.00 15.00 C ATOM 345 ND1 HIS A 27 11.260 -2.030 2.143 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.621 -2.978 1.064 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.546 -1.954 0.854 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.565 -2.525 0.179 1.00 15.00 N ATOM 0 H HIS A 27 8.839 -0.442 2.687 1.00 15.00 H new ATOM 0 HA HIS A 27 8.002 -2.063 4.982 1.00 15.00 H new ATOM 0 HB2 HIS A 27 10.152 -3.417 4.273 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.611 -3.669 3.479 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.703 -3.489 0.814 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.429 -1.503 0.427 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.517 -2.614 -0.836 1.00 15.00 H new ATOM 357 N ILE A 28 9.954 0.194 5.397 1.00 15.00 N ATOM 358 CA ILE A 28 10.820 0.773 6.415 1.00 15.00 C ATOM 359 C ILE A 28 10.074 0.778 7.749 1.00 15.00 C ATOM 360 O ILE A 28 10.610 0.355 8.774 1.00 15.00 O ATOM 361 CB ILE A 28 11.369 2.190 6.066 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.266 3.251 6.001 1.00 15.00 C ATOM 363 CG2 ILE A 28 12.127 2.147 4.748 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.786 4.670 5.941 1.00 15.00 C ATOM 0 H ILE A 28 9.439 0.861 4.822 1.00 15.00 H new ATOM 0 HA ILE A 28 11.710 0.146 6.476 1.00 15.00 H new ATOM 0 HB ILE A 28 12.044 2.478 6.872 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.646 3.064 5.124 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.622 3.147 6.875 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.506 3.142 4.514 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.962 1.451 4.831 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.457 1.818 3.954 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.946 5.364 5.897 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.382 4.877 6.830 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.405 4.793 5.053 1.00 15.00 H new ATOM 376 N THR A 29 8.833 1.249 7.730 1.00 15.00 N ATOM 377 CA THR A 29 7.952 1.117 8.880 1.00 15.00 C ATOM 378 C THR A 29 7.142 -0.185 8.805 1.00 15.00 C ATOM 379 O THR A 29 6.498 -0.578 9.779 1.00 15.00 O ATOM 380 CB THR A 29 7.003 2.332 9.020 1.00 15.00 C ATOM 381 OG1 THR A 29 6.199 2.201 10.199 1.00 15.00 O ATOM 382 CG2 THR A 29 6.100 2.472 7.806 1.00 15.00 C ATOM 0 H THR A 29 8.416 1.725 6.930 1.00 15.00 H new ATOM 0 HA THR A 29 8.585 1.084 9.767 1.00 15.00 H new ATOM 0 HB THR A 29 7.621 3.226 9.096 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.196 1.265 10.491 1.00 15.00 H new ATOM 0 HG21 THR A 29 5.446 3.334 7.936 1.00 15.00 H new ATOM 0 HG22 THR A 29 6.710 2.610 6.913 1.00 15.00 H new ATOM 0 HG23 THR A 29 5.495 1.572 7.697 1.00 15.00 H new ATOM 390 N ASN A 30 7.187 -0.843 7.638 1.00 15.00 N ATOM 391 CA ASN A 30 6.385 -2.050 7.372 1.00 15.00 C ATOM 392 C ASN A 30 4.896 -1.721 7.499 1.00 15.00 C ATOM 393 O ASN A 30 4.186 -2.243 8.357 1.00 15.00 O ATOM 394 CB ASN A 30 6.782 -3.210 8.301 1.00 15.00 C ATOM 395 CG ASN A 30 6.134 -4.529 7.907 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.630 -5.238 7.032 1.00 15.00 O ATOM 397 ND2 ASN A 30 5.041 -4.883 8.562 1.00 15.00 N ATOM 0 H ASN A 30 7.776 -0.558 6.855 1.00 15.00 H new ATOM 0 HA ASN A 30 6.586 -2.379 6.352 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.866 -3.325 8.288 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.499 -2.963 9.324 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.582 -5.768 8.348 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.657 -4.271 9.282 1.00 15.00 H new ATOM 404 N ALA A 31 4.455 -0.793 6.670 1.00 15.00 N ATOM 405 CA ALA A 31 3.067 -0.379 6.635 1.00 15.00 C ATOM 406 C ALA A 31 2.589 -0.295 5.194 1.00 15.00 C ATOM 407 O ALA A 31 3.202 0.373 4.359 1.00 15.00 O ATOM 408 CB ALA A 31 2.882 0.956 7.341 1.00 15.00 C ATOM 0 H ALA A 31 5.051 -0.305 6.001 1.00 15.00 H new ATOM 0 HA ALA A 31 2.468 -1.121 7.162 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.832 1.246 7.302 1.00 15.00 H new ATOM 0 HB2 ALA A 31 3.194 0.864 8.381 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.487 1.716 6.847 1.00 15.00 H new ATOM 414 N SER A 32 1.520 -1.005 4.904 1.00 15.00 N ATOM 415 CA SER A 32 0.934 -1.009 3.580 1.00 15.00 C ATOM 416 C SER A 32 -0.199 0.010 3.501 1.00 15.00 C ATOM 417 O SER A 32 -1.203 -0.119 4.204 1.00 15.00 O ATOM 418 CB SER A 32 0.422 -2.412 3.281 1.00 15.00 C ATOM 419 OG SER A 32 -0.345 -2.900 4.369 1.00 15.00 O ATOM 0 H SER A 32 1.033 -1.595 5.578 1.00 15.00 H new ATOM 0 HA SER A 32 1.683 -0.730 2.839 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.186 -2.399 2.376 1.00 15.00 H new ATOM 0 HB3 SER A 32 1.262 -3.080 3.091 1.00 15.00 H new ATOM 0 HG SER A 32 -0.884 -2.171 4.742 1.00 15.00 H new ATOM 425 N GLN A 33 -0.036 1.025 2.663 1.00 15.00 N ATOM 426 CA GLN A 33 -1.002 2.114 2.599 1.00 15.00 C ATOM 427 C GLN A 33 -1.609 2.269 1.211 1.00 15.00 C ATOM 428 O GLN A 33 -0.979 2.790 0.297 1.00 15.00 O ATOM 429 CB GLN A 33 -0.348 3.428 3.025 1.00 15.00 C ATOM 430 CG GLN A 33 0.109 3.442 4.474 1.00 15.00 C ATOM 431 CD GLN A 33 -1.048 3.463 5.453 1.00 15.00 C ATOM 432 OE1 GLN A 33 -1.503 4.527 5.872 1.00 15.00 O ATOM 433 NE2 GLN A 33 -1.538 2.290 5.818 1.00 15.00 N ATOM 0 H GLN A 33 0.751 1.117 2.021 1.00 15.00 H new ATOM 0 HA GLN A 33 -1.810 1.864 3.286 1.00 15.00 H new ATOM 0 HB2 GLN A 33 0.510 3.622 2.381 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.055 4.243 2.868 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.725 2.563 4.665 1.00 15.00 H new ATOM 0 HG3 GLN A 33 0.739 4.315 4.643 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.132 1.430 5.448 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -2.321 2.245 6.470 1.00 15.00 H new ATOM 442 N TRP A 34 -2.833 1.787 1.062 1.00 15.00 N ATOM 443 CA TRP A 34 -3.629 2.060 -0.130 1.00 15.00 C ATOM 444 C TRP A 34 -4.020 3.512 -0.098 1.00 15.00 C ATOM 445 O TRP A 34 -4.023 4.217 -1.108 1.00 15.00 O ATOM 446 CB TRP A 34 -4.923 1.252 -0.131 1.00 15.00 C ATOM 447 CG TRP A 34 -4.758 -0.229 -0.068 1.00 15.00 C ATOM 448 CD1 TRP A 34 -3.805 -0.947 0.592 1.00 15.00 C ATOM 449 CD2 TRP A 34 -5.629 -1.173 -0.659 1.00 15.00 C ATOM 450 NE1 TRP A 34 -4.029 -2.286 0.419 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.153 -2.451 -0.337 1.00 15.00 C ATOM 452 CE3 TRP A 34 -6.769 -1.050 -1.436 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -5.789 -3.608 -0.762 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.408 -2.195 -1.861 1.00 15.00 C ATOM 455 CH2 TRP A 34 -6.918 -3.461 -1.517 1.00 15.00 C ATOM 0 H TRP A 34 -3.301 1.202 1.754 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.039 1.799 -1.009 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -5.529 1.569 0.718 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -5.484 1.499 -1.032 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -2.994 -0.522 1.166 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -3.450 -3.038 0.794 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.150 -0.076 -1.704 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -5.407 -4.585 -0.506 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.298 -2.115 -2.467 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.444 -4.341 -1.856 1.00 15.00 H new ATOM 466 N GLU A 35 -4.389 3.912 1.099 1.00 15.00 N ATOM 467 CA GLU A 35 -4.756 5.263 1.390 1.00 15.00 C ATOM 468 C GLU A 35 -3.494 6.124 1.325 1.00 15.00 C ATOM 469 O GLU A 35 -2.390 5.626 1.549 1.00 15.00 O ATOM 470 CB GLU A 35 -5.434 5.278 2.765 1.00 15.00 C ATOM 471 CG GLU A 35 -4.496 4.957 3.920 1.00 15.00 C ATOM 472 CD GLU A 35 -5.210 4.899 5.254 1.00 15.00 C ATOM 473 OE1 GLU A 35 -5.426 5.964 5.870 1.00 15.00 O ATOM 474 OE2 GLU A 35 -5.562 3.786 5.697 1.00 15.00 O1- ATOM 0 H GLU A 35 -4.440 3.289 1.905 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.464 5.674 0.670 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.875 6.261 2.931 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.252 4.558 2.763 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.008 4.000 3.732 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.711 5.712 3.965 1.00 15.00 H new ATOM 481 N ARG A 36 -3.655 7.403 1.039 1.00 15.00 N ATOM 482 CA ARG A 36 -2.528 8.245 0.653 1.00 15.00 C ATOM 483 C ARG A 36 -1.590 8.494 1.836 1.00 15.00 C ATOM 484 O ARG A 36 -2.027 8.927 2.905 1.00 15.00 O ATOM 485 CB ARG A 36 -3.060 9.569 0.104 1.00 15.00 C ATOM 486 CG ARG A 36 -2.120 10.256 -0.867 1.00 15.00 C ATOM 487 CD ARG A 36 -2.728 11.540 -1.406 1.00 15.00 C ATOM 488 NE ARG A 36 -2.078 11.978 -2.639 1.00 15.00 N ATOM 489 CZ ARG A 36 -2.130 13.224 -3.106 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.672 14.192 -2.372 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -1.607 13.507 -4.291 1.00 15.00 N ATOM 0 H ARG A 36 -4.553 7.885 1.066 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.952 7.732 -0.117 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -4.012 9.387 -0.395 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.260 10.242 0.938 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -1.177 10.479 -0.368 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -1.892 9.583 -1.694 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -3.791 11.388 -1.591 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.644 12.324 -0.654 1.00 15.00 H new ATOM 0 HE ARG A 36 -1.552 11.287 -3.175 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -3.049 13.981 -1.448 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -2.710 15.145 -2.733 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -1.166 12.771 -4.843 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -1.646 14.461 -4.651 1.00 15.00 H new ATOM 505 N PRO A 37 -0.279 8.225 1.644 1.00 15.00 N ATOM 506 CA PRO A 37 0.746 8.406 2.684 1.00 15.00 C ATOM 507 C PRO A 37 0.735 9.822 3.241 1.00 15.00 C ATOM 508 O PRO A 37 1.018 10.049 4.416 1.00 15.00 O ATOM 509 CB PRO A 37 2.065 8.131 1.951 1.00 15.00 C ATOM 510 CG PRO A 37 1.681 7.285 0.788 1.00 15.00 C ATOM 511 CD PRO A 37 0.300 7.718 0.390 1.00 15.00 C ATOM 0 HA PRO A 37 0.583 7.750 3.539 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.539 9.058 1.627 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.777 7.617 2.597 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.382 7.416 -0.036 1.00 15.00 H new ATOM 0 HG3 PRO A 37 1.696 6.228 1.054 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.328 8.490 -0.379 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.280 6.888 -0.012 1.00 15.00 H new ATOM 519 N SER A 38 0.425 10.768 2.374 1.00 15.00 N ATOM 520 CA SER A 38 0.256 12.149 2.769 1.00 15.00 C ATOM 521 C SER A 38 -0.999 12.692 2.099 1.00 15.00 C ATOM 522 O SER A 38 -1.034 12.848 0.880 1.00 15.00 O ATOM 523 CB SER A 38 1.493 12.970 2.385 1.00 15.00 C ATOM 524 OG SER A 38 1.439 14.276 2.938 1.00 15.00 O ATOM 0 H SER A 38 0.284 10.598 1.378 1.00 15.00 H new ATOM 0 HA SER A 38 0.144 12.220 3.851 1.00 15.00 H new ATOM 0 HB2 SER A 38 2.392 12.462 2.735 1.00 15.00 H new ATOM 0 HB3 SER A 38 1.566 13.035 1.299 1.00 15.00 H new ATOM 0 HG SER A 38 2.241 14.775 2.678 1.00 15.00 H new ATOM 530 N GLY A 39 -2.036 12.915 2.904 1.00 15.00 N ATOM 531 CA GLY A 39 -3.329 13.338 2.392 1.00 15.00 C ATOM 532 C GLY A 39 -3.247 14.585 1.537 1.00 15.00 C ATOM 533 O GLY A 39 -3.261 14.468 0.291 1.00 15.00 O ATOM 534 OXT GLY A 39 -3.140 15.693 2.106 1.00 15.00 O ATOM 0 H GLY A 39 -2.001 12.808 3.918 1.00 15.00 H new ATOM 0 HA2 GLY A 39 -3.763 12.529 1.804 1.00 15.00 H new ATOM 0 HA3 GLY A 39 -4.003 13.521 3.229 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 -4.296 -13.096 0.826 1.00 15.00 N ATOM 540 CA ARG B 208 -3.300 -13.502 1.842 1.00 15.00 C ATOM 541 C ARG B 208 -2.765 -12.276 2.571 1.00 15.00 C ATOM 542 O ARG B 208 -3.178 -11.983 3.695 1.00 15.00 O ATOM 543 CB ARG B 208 -2.154 -14.291 1.201 1.00 15.00 C ATOM 544 CG ARG B 208 -1.235 -14.939 2.221 1.00 15.00 C ATOM 545 CD ARG B 208 -0.249 -15.902 1.580 1.00 15.00 C ATOM 546 NE ARG B 208 0.513 -16.631 2.594 1.00 15.00 N ATOM 547 CZ ARG B 208 1.147 -17.785 2.379 1.00 15.00 C ATOM 548 NH1 ARG B 208 1.164 -18.331 1.170 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 1.775 -18.391 3.381 1.00 15.00 N ATOM 0 HA ARG B 208 -3.792 -14.153 2.565 1.00 15.00 H new ATOM 0 HB2 ARG B 208 -2.570 -15.063 0.553 1.00 15.00 H new ATOM 0 HB3 ARG B 208 -1.571 -13.623 0.567 1.00 15.00 H new ATOM 0 HG2 ARG B 208 -0.687 -14.164 2.757 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -1.834 -15.473 2.959 1.00 15.00 H new ATOM 0 HD2 ARG B 208 -0.786 -16.608 0.947 1.00 15.00 H new ATOM 0 HD3 ARG B 208 0.434 -15.351 0.934 1.00 15.00 H new ATOM 0 HE ARG B 208 0.563 -16.229 3.530 1.00 15.00 H new ATOM 0 HH11 ARG B 208 0.690 -17.868 0.395 1.00 15.00 H new ATOM 0 HH12 ARG B 208 1.652 -19.214 1.016 1.00 15.00 H new ATOM 0 HH21 ARG B 208 1.772 -17.974 4.312 1.00 15.00 H new ATOM 0 HH22 ARG B 208 2.260 -19.273 3.219 1.00 15.00 H new ATOM 565 N ILE B 209 -1.855 -11.547 1.933 1.00 15.00 N ATOM 566 CA ILE B 209 -1.366 -10.304 2.505 1.00 15.00 C ATOM 567 C ILE B 209 -1.952 -9.109 1.775 1.00 15.00 C ATOM 568 O ILE B 209 -1.390 -8.617 0.797 1.00 15.00 O ATOM 569 CB ILE B 209 0.186 -10.203 2.518 1.00 15.00 C ATOM 570 CG1 ILE B 209 0.829 -11.110 1.455 1.00 15.00 C ATOM 571 CG2 ILE B 209 0.722 -10.546 3.899 1.00 15.00 C ATOM 572 CD1 ILE B 209 0.715 -10.598 0.033 1.00 15.00 C ATOM 0 H ILE B 209 -1.447 -11.794 1.031 1.00 15.00 H new ATOM 0 HA ILE B 209 -1.696 -10.300 3.544 1.00 15.00 H new ATOM 0 HB ILE B 209 0.452 -9.174 2.274 1.00 15.00 H new ATOM 0 HG12 ILE B 209 1.884 -11.239 1.697 1.00 15.00 H new ATOM 0 HG13 ILE B 209 0.367 -12.096 1.510 1.00 15.00 H new ATOM 0 HG21 ILE B 209 1.809 -10.472 3.896 1.00 15.00 H new ATOM 0 HG22 ILE B 209 0.313 -9.850 4.631 1.00 15.00 H new ATOM 0 HG23 ILE B 209 0.428 -11.562 4.161 1.00 15.00 H new ATOM 0 HD11 ILE B 209 1.196 -11.301 -0.647 1.00 15.00 H new ATOM 0 HD12 ILE B 209 -0.337 -10.497 -0.234 1.00 15.00 H new ATOM 0 HD13 ILE B 209 1.204 -9.627 -0.044 1.00 15.00 H new HETATM 584 N SEP B 210 -3.093 -8.650 2.249 1.00 15.00 N HETATM 585 CA SEP B 210 -3.672 -7.437 1.737 1.00 15.00 C HETATM 586 CB SEP B 210 -4.423 -7.612 0.447 1.00 15.00 C HETATM 587 OG SEP B 210 -5.574 -8.429 0.605 1.00 15.00 O HETATM 588 C SEP B 210 -4.554 -6.748 2.750 1.00 15.00 C HETATM 589 O SEP B 210 -5.397 -7.332 3.431 1.00 15.00 O HETATM 590 P SEP B 210 -5.530 -10.060 0.608 1.00 15.00 P HETATM 591 O1P SEP B 210 -5.670 -10.535 1.987 1.00 15.00 O HETATM 592 O2P SEP B 210 -4.259 -10.527 0.045 1.00 15.00 O HETATM 593 O3P SEP B 210 -6.643 -10.560 -0.199 1.00 15.00 O HETATM 0 HB3 SEP B 210 -4.722 -6.635 0.067 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -3.763 -8.056 -0.299 1.00 15.00 H new HETATM 0 HA SEP B 210 -2.812 -6.802 1.524 1.00 15.00 H new ATOM 598 N PRO B 211 -4.319 -5.467 2.801 1.00 15.00 N ATOM 599 CA PRO B 211 -4.994 -4.490 3.651 1.00 15.00 C ATOM 600 C PRO B 211 -6.356 -4.093 3.153 1.00 15.00 C ATOM 601 O PRO B 211 -6.552 -3.630 2.034 1.00 15.00 O ATOM 602 CB PRO B 211 -4.068 -3.272 3.570 1.00 15.00 C ATOM 603 CG PRO B 211 -2.837 -3.740 2.868 1.00 15.00 C ATOM 604 CD PRO B 211 -3.295 -4.855 1.992 1.00 15.00 C ATOM 0 HA PRO B 211 -5.160 -4.893 4.650 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.542 -2.456 3.025 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -3.831 -2.895 4.565 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.387 -2.938 2.283 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -2.083 -4.080 3.578 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -3.687 -4.493 1.042 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.488 -5.550 1.760 1.00 15.00 H new ATOM 612 N PRO B 212 -7.299 -4.295 4.025 1.00 15.00 N ATOM 613 CA PRO B 212 -8.638 -3.741 3.905 1.00 15.00 C ATOM 614 C PRO B 212 -8.635 -2.223 4.140 1.00 15.00 C ATOM 615 O PRO B 212 -8.590 -1.770 5.286 1.00 15.00 O ATOM 616 CB PRO B 212 -9.383 -4.452 5.038 1.00 15.00 C ATOM 617 CG PRO B 212 -8.305 -4.813 6.018 1.00 15.00 C ATOM 618 CD PRO B 212 -7.111 -5.126 5.212 1.00 15.00 C ATOM 0 HA PRO B 212 -9.079 -3.885 2.919 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -10.132 -3.803 5.491 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -9.906 -5.338 4.677 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -8.108 -3.988 6.703 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -8.601 -5.668 6.626 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -6.190 -4.877 5.739 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -7.058 -6.185 4.961 1.00 15.00 H new ATOM 626 N LEU B 213 -8.653 -1.445 3.058 1.00 15.00 N ATOM 627 CA LEU B 213 -8.687 0.022 3.143 1.00 15.00 C ATOM 628 C LEU B 213 -9.872 0.532 2.327 1.00 15.00 C ATOM 629 O LEU B 213 -10.197 -0.037 1.284 1.00 15.00 O ATOM 630 CB LEU B 213 -7.354 0.655 2.656 1.00 15.00 C ATOM 631 CG LEU B 213 -6.295 0.917 3.745 1.00 15.00 C ATOM 632 CD1 LEU B 213 -6.214 -0.205 4.757 1.00 15.00 C ATOM 633 CD2 LEU B 213 -4.929 1.113 3.142 1.00 15.00 C ATOM 0 H LEU B 213 -8.645 -1.806 2.104 1.00 15.00 H new ATOM 0 HA LEU B 213 -8.807 0.317 4.185 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -6.917 -0.000 1.902 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -7.582 1.600 2.163 1.00 15.00 H new ATOM 0 HG LEU B 213 -6.613 1.826 4.255 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -5.453 0.030 5.501 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -7.179 -0.321 5.249 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -5.951 -1.134 4.250 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -4.204 1.296 3.935 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -4.644 0.218 2.589 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -4.949 1.967 2.465 1.00 15.00 H new ATOM 645 N PRO B 214 -10.514 1.620 2.784 1.00 15.00 N ATOM 646 CA PRO B 214 -11.821 2.078 2.270 1.00 15.00 C ATOM 647 C PRO B 214 -11.850 2.467 0.786 1.00 15.00 C ATOM 648 O PRO B 214 -12.924 2.717 0.236 1.00 15.00 O ATOM 649 CB PRO B 214 -12.146 3.299 3.137 1.00 15.00 C ATOM 650 CG PRO B 214 -10.838 3.744 3.691 1.00 15.00 C ATOM 651 CD PRO B 214 -10.017 2.501 3.857 1.00 15.00 C ATOM 0 HA PRO B 214 -12.541 1.262 2.329 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -12.613 4.088 2.547 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -12.844 3.042 3.934 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -10.348 4.448 3.018 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -10.971 4.254 4.645 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -8.952 2.705 3.749 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -10.158 2.055 4.841 1.00 15.00 H new ATOM 659 N PHE B 215 -10.692 2.555 0.150 1.00 15.00 N ATOM 660 CA PHE B 215 -10.624 3.008 -1.238 1.00 15.00 C ATOM 661 C PHE B 215 -10.936 1.877 -2.221 1.00 15.00 C ATOM 662 O PHE B 215 -10.002 1.365 -2.870 1.00 15.00 O ATOM 663 CB PHE B 215 -9.248 3.611 -1.528 1.00 15.00 C ATOM 664 CG PHE B 215 -9.000 4.898 -0.796 1.00 15.00 C ATOM 665 CD1 PHE B 215 -8.590 4.891 0.527 1.00 15.00 C ATOM 666 CD2 PHE B 215 -9.186 6.116 -1.430 1.00 15.00 C ATOM 667 CE1 PHE B 215 -8.369 6.073 1.204 1.00 15.00 C ATOM 668 CE2 PHE B 215 -8.965 7.303 -0.757 1.00 15.00 C ATOM 669 CZ PHE B 215 -8.557 7.281 0.561 1.00 15.00 C ATOM 670 OXT PHE B 215 -12.125 1.518 -2.357 1.00 15.00 O ATOM 0 H PHE B 215 -9.790 2.321 0.566 1.00 15.00 H new ATOM 0 HA PHE B 215 -11.385 3.776 -1.376 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -8.478 2.890 -1.254 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -9.154 3.786 -2.600 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -8.442 3.949 1.035 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -9.507 6.138 -2.461 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -8.049 6.054 2.235 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -9.111 8.246 -1.262 1.00 15.00 H new ATOM 0 HZ PHE B 215 -8.385 8.207 1.089 1.00 15.00 H new TER 680 PHE B 215