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 Set 1.1: A 26 ASN : amide:sc= -4.37! C(o=-4.5!,f=-11!) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= -1.19 (180deg=-2.3!) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -79:sc= 0.0501 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0155 USER MOD Single : A 19 SER OG : rot -25:sc= 0.719 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-7.2!) USER MOD Single : A 30 ASN : amide:sc= -0.371 X(o=-0.37,f=-0.099) USER MOD Single : A 32 SER OG : rot 16:sc= -0.359 USER MOD Single : A 33 GLN : amide:sc= -0.732 X(o=-0.73,f=-0.58) USER MOD Single : A 38 SER OG : rot 180:sc= -0.0181 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 7.534 10.730 -1.247 1.00 15.00 N ATOM 2 CA LEU A 7 7.466 9.587 -0.309 1.00 15.00 C ATOM 3 C LEU A 7 8.815 8.886 -0.238 1.00 15.00 C ATOM 4 O LEU A 7 9.453 8.654 -1.266 1.00 15.00 O ATOM 5 CB LEU A 7 6.391 8.574 -0.735 1.00 15.00 C ATOM 6 CG LEU A 7 4.933 9.020 -0.567 1.00 15.00 C ATOM 7 CD1 LEU A 7 4.730 9.717 0.772 1.00 15.00 C ATOM 8 CD2 LEU A 7 4.499 9.912 -1.717 1.00 15.00 C ATOM 0 HA LEU A 7 7.201 9.981 0.672 1.00 15.00 H new ATOM 0 HB2 LEU A 7 6.553 8.323 -1.783 1.00 15.00 H new ATOM 0 HB3 LEU A 7 6.537 7.659 -0.162 1.00 15.00 H new ATOM 0 HG LEU A 7 4.305 8.129 -0.582 1.00 15.00 H new ATOM 0 HD11 LEU A 7 3.689 10.024 0.868 1.00 15.00 H new ATOM 0 HD12 LEU A 7 4.982 9.031 1.581 1.00 15.00 H new ATOM 0 HD13 LEU A 7 5.374 10.595 0.826 1.00 15.00 H new ATOM 0 HD21 LEU A 7 3.462 10.213 -1.572 1.00 15.00 H new ATOM 0 HD22 LEU A 7 5.133 10.798 -1.750 1.00 15.00 H new ATOM 0 HD23 LEU A 7 4.590 9.366 -2.656 1.00 15.00 H new ATOM 22 N PRO A 8 9.257 8.538 0.983 1.00 15.00 N ATOM 23 CA PRO A 8 10.513 7.811 1.208 1.00 15.00 C ATOM 24 C PRO A 8 10.645 6.576 0.314 1.00 15.00 C ATOM 25 O PRO A 8 9.645 5.938 -0.023 1.00 15.00 O ATOM 26 CB PRO A 8 10.409 7.393 2.675 1.00 15.00 C ATOM 27 CG PRO A 8 9.559 8.440 3.301 1.00 15.00 C ATOM 28 CD PRO A 8 8.564 8.842 2.251 1.00 15.00 C ATOM 0 HA PRO A 8 11.386 8.421 0.976 1.00 15.00 H new ATOM 0 HB2 PRO A 8 9.960 6.405 2.775 1.00 15.00 H new ATOM 0 HB3 PRO A 8 11.391 7.346 3.145 1.00 15.00 H new ATOM 0 HG2 PRO A 8 9.057 8.056 4.189 1.00 15.00 H new ATOM 0 HG3 PRO A 8 10.159 9.293 3.618 1.00 15.00 H new ATOM 0 HD2 PRO A 8 7.634 8.281 2.344 1.00 15.00 H new ATOM 0 HD3 PRO A 8 8.308 9.899 2.325 1.00 15.00 H new ATOM 36 N PRO A 9 11.890 6.220 -0.056 1.00 15.00 N ATOM 37 CA PRO A 9 12.196 5.060 -0.912 1.00 15.00 C ATOM 38 C PRO A 9 11.478 3.778 -0.486 1.00 15.00 C ATOM 39 O PRO A 9 11.225 2.898 -1.309 1.00 15.00 O ATOM 40 CB PRO A 9 13.707 4.896 -0.768 1.00 15.00 C ATOM 41 CG PRO A 9 14.205 6.264 -0.464 1.00 15.00 C ATOM 42 CD PRO A 9 13.120 6.943 0.331 1.00 15.00 C ATOM 0 HA PRO A 9 11.860 5.230 -1.935 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.956 4.197 0.031 1.00 15.00 H new ATOM 0 HB3 PRO A 9 14.153 4.506 -1.683 1.00 15.00 H new ATOM 0 HG2 PRO A 9 15.134 6.222 0.104 1.00 15.00 H new ATOM 0 HG3 PRO A 9 14.416 6.813 -1.381 1.00 15.00 H new ATOM 0 HD2 PRO A 9 13.305 6.871 1.403 1.00 15.00 H new ATOM 0 HD3 PRO A 9 13.052 8.004 0.090 1.00 15.00 H new ATOM 50 N GLY A 10 11.210 3.657 0.813 1.00 15.00 N ATOM 51 CA GLY A 10 10.553 2.474 1.343 1.00 15.00 C ATOM 52 C GLY A 10 9.112 2.320 0.877 1.00 15.00 C ATOM 53 O GLY A 10 8.525 1.246 1.029 1.00 15.00 O ATOM 0 H GLY A 10 11.439 4.364 1.512 1.00 15.00 H new ATOM 0 HA2 GLY A 10 11.119 1.591 1.047 1.00 15.00 H new ATOM 0 HA3 GLY A 10 10.572 2.515 2.432 1.00 15.00 H new ATOM 57 N TRP A 11 8.545 3.380 0.306 1.00 15.00 N ATOM 58 CA TRP A 11 7.175 3.340 -0.197 1.00 15.00 C ATOM 59 C TRP A 11 7.156 2.891 -1.655 1.00 15.00 C ATOM 60 O TRP A 11 7.582 3.623 -2.550 1.00 15.00 O ATOM 61 CB TRP A 11 6.494 4.714 -0.077 1.00 15.00 C ATOM 62 CG TRP A 11 5.965 5.034 1.294 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.551 5.818 2.246 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.729 4.583 1.860 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.757 5.877 3.366 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.635 5.128 3.154 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.694 3.769 1.399 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.550 4.882 3.989 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.616 3.529 2.230 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.551 4.085 3.509 1.00 15.00 C ATOM 0 H TRP A 11 9.014 4.277 0.180 1.00 15.00 H new ATOM 0 HA TRP A 11 6.623 2.624 0.412 1.00 15.00 H new ATOM 0 HB2 TRP A 11 7.208 5.485 -0.365 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.670 4.760 -0.790 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.501 6.319 2.135 1.00 15.00 H new ATOM 0 HE1 TRP A 11 5.971 6.396 4.218 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.734 3.334 0.411 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.500 5.306 4.981 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.809 2.900 1.884 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.693 3.880 4.132 1.00 15.00 H new ATOM 81 N GLU A 12 6.686 1.675 -1.877 1.00 15.00 N ATOM 82 CA GLU A 12 6.567 1.121 -3.217 1.00 15.00 C ATOM 83 C GLU A 12 5.121 1.131 -3.655 1.00 15.00 C ATOM 84 O GLU A 12 4.217 1.001 -2.837 1.00 15.00 O ATOM 85 CB GLU A 12 7.061 -0.325 -3.255 1.00 15.00 C ATOM 86 CG GLU A 12 8.498 -0.512 -2.809 1.00 15.00 C ATOM 87 CD GLU A 12 8.932 -1.958 -2.901 1.00 15.00 C ATOM 88 OE1 GLU A 12 8.393 -2.691 -3.760 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 9.800 -2.376 -2.112 1.00 15.00 O ATOM 0 H GLU A 12 6.377 1.045 -1.137 1.00 15.00 H new ATOM 0 HA GLU A 12 7.173 1.735 -3.883 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.415 -0.933 -2.621 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.957 -0.704 -4.272 1.00 15.00 H new ATOM 0 HG2 GLU A 12 9.153 0.104 -3.426 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.608 -0.164 -1.782 1.00 15.00 H new ATOM 96 N LYS A 13 4.896 1.256 -4.945 1.00 15.00 N ATOM 97 CA LYS A 13 3.560 1.104 -5.469 1.00 15.00 C ATOM 98 C LYS A 13 3.374 -0.303 -6.002 1.00 15.00 C ATOM 99 O LYS A 13 4.000 -0.716 -6.978 1.00 15.00 O ATOM 100 CB LYS A 13 3.253 2.169 -6.509 1.00 15.00 C ATOM 101 CG LYS A 13 3.132 3.540 -5.879 1.00 15.00 C ATOM 102 CD LYS A 13 2.368 4.522 -6.749 1.00 15.00 C ATOM 103 CE LYS A 13 1.035 3.962 -7.231 1.00 15.00 C ATOM 104 NZ LYS A 13 1.148 3.340 -8.579 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.613 1.460 -5.642 1.00 15.00 H new ATOM 0 HA LYS A 13 2.840 1.250 -4.664 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.041 2.182 -7.262 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.325 1.920 -7.023 1.00 15.00 H new ATOM 0 HG2 LYS A 13 2.631 3.449 -4.915 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.129 3.934 -5.684 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.191 5.439 -6.187 1.00 15.00 H new ATOM 0 HD3 LYS A 13 2.979 4.790 -7.611 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.674 3.220 -6.518 1.00 15.00 H new ATOM 0 HE3 LYS A 13 0.295 4.762 -7.261 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 0.307 3.578 -9.143 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.999 3.700 -9.057 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 1.217 2.307 -8.480 1.00 15.00 H new ATOM 118 N ARG A 14 2.514 -1.027 -5.321 1.00 15.00 N ATOM 119 CA ARG A 14 2.361 -2.455 -5.497 1.00 15.00 C ATOM 120 C ARG A 14 0.899 -2.771 -5.793 1.00 15.00 C ATOM 121 O ARG A 14 0.013 -2.031 -5.371 1.00 15.00 O ATOM 122 CB ARG A 14 2.873 -3.161 -4.232 1.00 15.00 C ATOM 123 CG ARG A 14 2.796 -4.676 -4.277 1.00 15.00 C ATOM 124 CD ARG A 14 3.605 -5.299 -3.151 1.00 15.00 C ATOM 125 NE ARG A 14 5.004 -4.861 -3.183 1.00 15.00 N ATOM 126 CZ ARG A 14 6.006 -5.495 -2.571 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.788 -6.642 -1.940 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 7.237 -4.995 -2.615 1.00 15.00 N ATOM 0 H ARG A 14 1.890 -0.633 -4.617 1.00 15.00 H new ATOM 0 HA ARG A 14 2.947 -2.816 -6.343 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.909 -2.868 -4.063 1.00 15.00 H new ATOM 0 HB3 ARG A 14 2.298 -2.807 -3.376 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.756 -4.993 -4.200 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.168 -5.034 -5.237 1.00 15.00 H new ATOM 0 HD2 ARG A 14 3.161 -5.031 -2.192 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.562 -6.385 -3.229 1.00 15.00 H new ATOM 0 HE ARG A 14 5.226 -4.015 -3.708 1.00 15.00 H new ATOM 0 HH11 ARG A 14 4.851 -7.044 -1.921 1.00 15.00 H new ATOM 0 HH12 ARG A 14 6.558 -7.122 -1.474 1.00 15.00 H new ATOM 0 HH21 ARG A 14 7.417 -4.125 -3.117 1.00 15.00 H new ATOM 0 HH22 ARG A 14 8.002 -5.481 -2.147 1.00 15.00 H new ATOM 142 N MET A 15 0.639 -3.835 -6.539 1.00 15.00 N ATOM 143 CA MET A 15 -0.720 -4.125 -6.981 1.00 15.00 C ATOM 144 C MET A 15 -1.452 -4.991 -5.963 1.00 15.00 C ATOM 145 O MET A 15 -1.002 -6.075 -5.597 1.00 15.00 O ATOM 146 CB MET A 15 -0.707 -4.829 -8.339 1.00 15.00 C ATOM 147 CG MET A 15 -0.148 -3.979 -9.467 1.00 15.00 C ATOM 148 SD MET A 15 -0.197 -4.825 -11.060 1.00 15.00 S ATOM 149 CE MET A 15 0.516 -3.573 -12.125 1.00 15.00 C ATOM 0 H MET A 15 1.342 -4.506 -6.849 1.00 15.00 H new ATOM 0 HA MET A 15 -1.247 -3.175 -7.076 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.117 -5.742 -8.258 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.724 -5.128 -8.592 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.716 -3.051 -9.534 1.00 15.00 H new ATOM 0 HG3 MET A 15 0.882 -3.706 -9.236 1.00 15.00 H new ATOM 0 HE1 MET A 15 0.555 -3.945 -13.149 1.00 15.00 H new ATOM 0 HE2 MET A 15 -0.097 -2.673 -12.089 1.00 15.00 H new ATOM 0 HE3 MET A 15 1.525 -3.338 -11.786 1.00 15.00 H new ATOM 159 N SER A 16 -2.594 -4.484 -5.520 1.00 15.00 N ATOM 160 CA SER A 16 -3.393 -5.121 -4.490 1.00 15.00 C ATOM 161 C SER A 16 -4.402 -6.079 -5.098 1.00 15.00 C ATOM 162 O SER A 16 -4.951 -5.829 -6.179 1.00 15.00 O ATOM 163 CB SER A 16 -4.114 -4.060 -3.665 1.00 15.00 C ATOM 164 OG SER A 16 -4.816 -3.159 -4.497 1.00 15.00 O ATOM 0 H SER A 16 -2.992 -3.613 -5.870 1.00 15.00 H new ATOM 0 HA SER A 16 -2.727 -5.693 -3.844 1.00 15.00 H new ATOM 0 HB2 SER A 16 -4.809 -4.541 -2.976 1.00 15.00 H new ATOM 0 HB3 SER A 16 -3.392 -3.513 -3.059 1.00 15.00 H new ATOM 0 HG SER A 16 -4.189 -2.508 -4.876 1.00 15.00 H new ATOM 170 N ARG A 17 -4.708 -7.107 -4.318 1.00 15.00 N ATOM 171 CA ARG A 17 -5.397 -8.298 -4.781 1.00 15.00 C ATOM 172 C ARG A 17 -6.865 -8.056 -5.145 1.00 15.00 C ATOM 173 O ARG A 17 -7.279 -8.315 -6.274 1.00 15.00 O ATOM 174 CB ARG A 17 -5.323 -9.345 -3.673 1.00 15.00 C ATOM 175 CG ARG A 17 -5.888 -10.695 -4.067 1.00 15.00 C ATOM 176 CD ARG A 17 -5.810 -11.683 -2.921 1.00 15.00 C ATOM 177 NE ARG A 17 -6.382 -12.975 -3.277 1.00 15.00 N ATOM 178 CZ ARG A 17 -7.079 -13.735 -2.436 1.00 15.00 C ATOM 179 NH1 ARG A 17 -7.355 -13.299 -1.213 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.518 -14.923 -2.826 1.00 15.00 N ATOM 0 H ARG A 17 -4.478 -7.134 -3.325 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.904 -8.629 -5.695 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.282 -9.471 -3.374 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.863 -8.976 -2.801 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.926 -10.579 -4.380 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.338 -11.085 -4.924 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.769 -11.816 -2.626 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -6.337 -11.279 -2.057 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.240 -13.317 -4.227 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -7.033 -12.378 -0.915 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.890 -13.885 -0.571 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -7.322 -15.254 -3.770 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -8.052 -15.506 -2.182 1.00 15.00 H new ATOM 194 N SER A 18 -7.638 -7.558 -4.190 1.00 15.00 N ATOM 195 CA SER A 18 -9.092 -7.547 -4.307 1.00 15.00 C ATOM 196 C SER A 18 -9.602 -6.571 -5.368 1.00 15.00 C ATOM 197 O SER A 18 -10.357 -6.954 -6.258 1.00 15.00 O ATOM 198 CB SER A 18 -9.703 -7.224 -2.946 1.00 15.00 C ATOM 199 OG SER A 18 -9.021 -6.139 -2.338 1.00 15.00 O ATOM 0 H SER A 18 -7.283 -7.155 -3.323 1.00 15.00 H new ATOM 0 HA SER A 18 -9.402 -8.539 -4.635 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.758 -6.977 -3.064 1.00 15.00 H new ATOM 0 HB3 SER A 18 -9.651 -8.101 -2.301 1.00 15.00 H new ATOM 0 HG SER A 18 -9.427 -5.944 -1.467 1.00 15.00 H new ATOM 205 N SER A 19 -9.197 -5.315 -5.273 1.00 15.00 N ATOM 206 CA SER A 19 -9.705 -4.288 -6.174 1.00 15.00 C ATOM 207 C SER A 19 -8.842 -4.173 -7.431 1.00 15.00 C ATOM 208 O SER A 19 -9.223 -3.505 -8.395 1.00 15.00 O ATOM 209 CB SER A 19 -9.770 -2.940 -5.440 1.00 15.00 C ATOM 210 OG SER A 19 -10.300 -1.910 -6.264 1.00 15.00 O ATOM 0 H SER A 19 -8.522 -4.981 -4.586 1.00 15.00 H new ATOM 0 HA SER A 19 -10.708 -4.574 -6.490 1.00 15.00 H new ATOM 0 HB2 SER A 19 -10.386 -3.043 -4.547 1.00 15.00 H new ATOM 0 HB3 SER A 19 -8.771 -2.660 -5.107 1.00 15.00 H new ATOM 0 HG SER A 19 -10.153 -2.137 -7.206 1.00 15.00 H new ATOM 216 N GLY A 20 -7.685 -4.835 -7.430 1.00 15.00 N ATOM 217 CA GLY A 20 -6.733 -4.644 -8.510 1.00 15.00 C ATOM 218 C GLY A 20 -6.274 -3.205 -8.547 1.00 15.00 C ATOM 219 O GLY A 20 -6.414 -2.514 -9.557 1.00 15.00 O ATOM 0 H GLY A 20 -7.393 -5.493 -6.708 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.877 -5.304 -8.372 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -7.192 -4.912 -9.462 1.00 15.00 H new ATOM 223 N ARG A 21 -5.730 -2.762 -7.429 1.00 15.00 N ATOM 224 CA ARG A 21 -5.482 -1.339 -7.200 1.00 15.00 C ATOM 225 C ARG A 21 -4.005 -1.093 -6.928 1.00 15.00 C ATOM 226 O ARG A 21 -3.335 -1.941 -6.355 1.00 15.00 O ATOM 227 CB ARG A 21 -6.316 -0.876 -5.998 1.00 15.00 C ATOM 228 CG ARG A 21 -6.382 0.632 -5.814 1.00 15.00 C ATOM 229 CD ARG A 21 -7.170 1.288 -6.933 1.00 15.00 C ATOM 230 NE ARG A 21 -8.466 0.640 -7.136 1.00 15.00 N ATOM 231 CZ ARG A 21 -9.365 1.037 -8.032 1.00 15.00 C ATOM 232 NH1 ARG A 21 -9.141 2.121 -8.767 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -10.490 0.349 -8.180 1.00 15.00 N ATOM 0 H ARG A 21 -5.448 -3.366 -6.657 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.766 -0.776 -8.089 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -7.330 -1.260 -6.107 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.903 -1.321 -5.093 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -6.845 0.864 -4.855 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -5.372 1.042 -5.788 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -7.323 2.342 -6.701 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -6.593 1.246 -7.857 1.00 15.00 H new ATOM 0 HE ARG A 21 -8.694 -0.166 -6.554 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -8.278 2.651 -8.645 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -9.832 2.423 -9.454 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -10.661 -0.478 -7.609 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -11.184 0.648 -8.865 1.00 15.00 H new ATOM 247 N VAL A 22 -3.501 0.073 -7.285 1.00 15.00 N ATOM 248 CA VAL A 22 -2.109 0.382 -7.003 1.00 15.00 C ATOM 249 C VAL A 22 -1.983 1.033 -5.630 1.00 15.00 C ATOM 250 O VAL A 22 -2.173 2.237 -5.465 1.00 15.00 O ATOM 251 CB VAL A 22 -1.475 1.289 -8.081 1.00 15.00 C ATOM 252 CG1 VAL A 22 -1.163 0.483 -9.331 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.387 2.459 -8.424 1.00 15.00 C ATOM 0 H VAL A 22 -4.021 0.810 -7.762 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.562 -0.561 -7.013 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.546 1.692 -7.677 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.717 1.135 -10.082 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.465 -0.317 -9.083 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -2.083 0.052 -9.725 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.913 3.079 -9.185 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -3.337 2.081 -8.803 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.565 3.056 -7.529 1.00 15.00 H new ATOM 263 N TYR A 23 -1.682 0.202 -4.642 1.00 15.00 N ATOM 264 CA TYR A 23 -1.597 0.645 -3.263 1.00 15.00 C ATOM 265 C TYR A 23 -0.145 0.869 -2.878 1.00 15.00 C ATOM 266 O TYR A 23 0.762 0.215 -3.401 1.00 15.00 O ATOM 267 CB TYR A 23 -2.266 -0.364 -2.311 1.00 15.00 C ATOM 268 CG TYR A 23 -1.447 -1.602 -1.995 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.318 -2.628 -2.914 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.810 -1.742 -0.770 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.577 -3.760 -2.628 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.065 -2.871 -0.476 1.00 15.00 C ATOM 273 CZ TYR A 23 0.048 -3.875 -1.408 1.00 15.00 C ATOM 274 OH TYR A 23 0.790 -4.997 -1.120 1.00 15.00 O ATOM 0 H TYR A 23 -1.491 -0.791 -4.775 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.135 1.589 -3.172 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.500 0.145 -1.376 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.214 -0.678 -2.749 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -1.806 -2.543 -3.874 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.897 -0.957 -0.034 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.489 -4.550 -3.359 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.426 -2.963 0.482 1.00 15.00 H new ATOM 0 HH TYR A 23 1.165 -4.919 -0.218 1.00 15.00 H new ATOM 284 N TYR A 24 0.066 1.790 -1.963 1.00 15.00 N ATOM 285 CA TYR A 24 1.396 2.130 -1.514 1.00 15.00 C ATOM 286 C TYR A 24 1.779 1.242 -0.330 1.00 15.00 C ATOM 287 O TYR A 24 1.145 1.285 0.722 1.00 15.00 O ATOM 288 CB TYR A 24 1.452 3.603 -1.103 1.00 15.00 C ATOM 289 CG TYR A 24 1.184 4.585 -2.228 1.00 15.00 C ATOM 290 CD1 TYR A 24 -0.104 4.793 -2.710 1.00 15.00 C ATOM 291 CD2 TYR A 24 2.218 5.328 -2.786 1.00 15.00 C ATOM 292 CE1 TYR A 24 -0.352 5.711 -3.713 1.00 15.00 C ATOM 293 CE2 TYR A 24 1.978 6.244 -3.791 1.00 15.00 C ATOM 294 CZ TYR A 24 0.691 6.433 -4.250 1.00 15.00 C ATOM 295 OH TYR A 24 0.446 7.353 -5.246 1.00 15.00 O ATOM 0 H TYR A 24 -0.678 2.322 -1.511 1.00 15.00 H new ATOM 0 HA TYR A 24 2.101 1.967 -2.329 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.724 3.773 -0.310 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.436 3.812 -0.683 1.00 15.00 H new ATOM 0 HD1 TYR A 24 -0.924 4.227 -2.293 1.00 15.00 H new ATOM 0 HD2 TYR A 24 3.227 5.186 -2.427 1.00 15.00 H new ATOM 0 HE1 TYR A 24 -1.359 5.862 -4.074 1.00 15.00 H new ATOM 0 HE2 TYR A 24 2.794 6.810 -4.216 1.00 15.00 H new ATOM 0 HH TYR A 24 1.288 7.777 -5.514 1.00 15.00 H new ATOM 305 N PHE A 25 2.787 0.409 -0.517 1.00 15.00 N ATOM 306 CA PHE A 25 3.279 -0.453 0.547 1.00 15.00 C ATOM 307 C PHE A 25 4.666 -0.002 0.990 1.00 15.00 C ATOM 308 O PHE A 25 5.570 0.141 0.171 1.00 15.00 O ATOM 309 CB PHE A 25 3.326 -1.921 0.092 1.00 15.00 C ATOM 310 CG PHE A 25 4.127 -2.786 1.023 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.565 -3.325 2.175 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.465 -3.015 0.767 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.334 -4.077 3.043 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.232 -3.751 1.635 1.00 15.00 C ATOM 315 CZ PHE A 25 5.673 -4.282 2.772 1.00 15.00 C ATOM 0 H PHE A 25 3.285 0.310 -1.402 1.00 15.00 H new ATOM 0 HA PHE A 25 2.591 -0.377 1.389 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.310 -2.310 0.024 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.755 -1.974 -0.908 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.521 -3.155 2.393 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.913 -2.610 -0.128 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.889 -4.503 3.930 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.279 -3.913 1.423 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.280 -4.859 3.454 1.00 15.00 H new ATOM 325 N ASN A 26 4.838 0.196 2.285 1.00 15.00 N ATOM 326 CA ASN A 26 6.121 0.616 2.828 1.00 15.00 C ATOM 327 C ASN A 26 6.613 -0.376 3.870 1.00 15.00 C ATOM 328 O ASN A 26 5.925 -0.644 4.845 1.00 15.00 O ATOM 329 CB ASN A 26 5.990 2.007 3.438 1.00 15.00 C ATOM 330 CG ASN A 26 7.241 2.465 4.152 1.00 15.00 C ATOM 331 OD1 ASN A 26 8.344 1.991 3.880 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.080 3.409 5.063 1.00 15.00 N ATOM 0 H ASN A 26 4.104 0.073 2.983 1.00 15.00 H new ATOM 0 HA ASN A 26 6.852 0.648 2.020 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.747 2.720 2.651 1.00 15.00 H new ATOM 0 HB3 ASN A 26 5.156 2.012 4.140 1.00 15.00 H new ATOM 0 HD21 ASN A 26 7.887 3.771 5.570 1.00 15.00 H new ATOM 0 HD22 ASN A 26 6.148 3.775 5.259 1.00 15.00 H new ATOM 339 N HIS A 27 7.815 -0.905 3.674 1.00 15.00 N ATOM 340 CA HIS A 27 8.352 -1.913 4.589 1.00 15.00 C ATOM 341 C HIS A 27 9.293 -1.319 5.631 1.00 15.00 C ATOM 342 O HIS A 27 9.751 -2.039 6.519 1.00 15.00 O ATOM 343 CB HIS A 27 9.048 -3.071 3.849 1.00 15.00 C ATOM 344 CG HIS A 27 9.684 -2.703 2.545 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.968 -2.218 2.422 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.187 -2.770 1.295 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.228 -1.995 1.145 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.162 -2.324 0.443 1.00 15.00 N ATOM 0 H HIS A 27 8.432 -0.659 2.900 1.00 15.00 H new ATOM 0 HA HIS A 27 7.484 -2.317 5.111 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.813 -3.491 4.502 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.316 -3.858 3.669 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.201 -3.112 1.016 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.155 -1.610 0.746 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.077 -2.257 -0.571 1.00 15.00 H new ATOM 357 N ILE A 28 9.577 -0.021 5.558 1.00 15.00 N ATOM 358 CA ILE A 28 10.380 0.600 6.607 1.00 15.00 C ATOM 359 C ILE A 28 9.491 0.886 7.815 1.00 15.00 C ATOM 360 O ILE A 28 9.893 0.688 8.958 1.00 15.00 O ATOM 361 CB ILE A 28 11.125 1.889 6.151 1.00 15.00 C ATOM 362 CG1 ILE A 28 10.171 3.073 5.938 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.910 1.614 4.878 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.879 4.386 5.680 1.00 15.00 C ATOM 0 H ILE A 28 9.275 0.603 4.810 1.00 15.00 H new ATOM 0 HA ILE A 28 11.165 -0.108 6.872 1.00 15.00 H new ATOM 0 HB ILE A 28 11.810 2.168 6.952 1.00 15.00 H new ATOM 0 HG12 ILE A 28 9.515 2.853 5.096 1.00 15.00 H new ATOM 0 HG13 ILE A 28 9.536 3.179 6.818 1.00 15.00 H new ATOM 0 HG21 ILE A 28 12.428 2.521 4.567 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.639 0.825 5.063 1.00 15.00 H new ATOM 0 HG23 ILE A 28 11.226 1.298 4.090 1.00 15.00 H new ATOM 0 HD11 ILE A 28 10.141 5.176 5.539 1.00 15.00 H new ATOM 0 HD12 ILE A 28 11.514 4.630 6.532 1.00 15.00 H new ATOM 0 HD13 ILE A 28 11.492 4.299 4.783 1.00 15.00 H new ATOM 376 N THR A 29 8.281 1.361 7.544 1.00 15.00 N ATOM 377 CA THR A 29 7.262 1.519 8.571 1.00 15.00 C ATOM 378 C THR A 29 6.412 0.246 8.691 1.00 15.00 C ATOM 379 O THR A 29 5.712 0.042 9.684 1.00 15.00 O ATOM 380 CB THR A 29 6.361 2.727 8.248 1.00 15.00 C ATOM 381 OG1 THR A 29 7.181 3.844 7.879 1.00 15.00 O ATOM 382 CG2 THR A 29 5.487 3.108 9.435 1.00 15.00 C ATOM 0 H THR A 29 7.981 1.646 6.612 1.00 15.00 H new ATOM 0 HA THR A 29 7.761 1.694 9.524 1.00 15.00 H new ATOM 0 HB THR A 29 5.705 2.450 7.423 1.00 15.00 H new ATOM 0 HG1 THR A 29 6.611 4.614 7.671 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.866 3.963 9.170 1.00 15.00 H new ATOM 0 HG22 THR A 29 4.849 2.265 9.703 1.00 15.00 H new ATOM 0 HG23 THR A 29 6.119 3.368 10.284 1.00 15.00 H new ATOM 390 N ASN A 30 6.481 -0.599 7.649 1.00 15.00 N ATOM 391 CA ASN A 30 5.670 -1.827 7.555 1.00 15.00 C ATOM 392 C ASN A 30 4.191 -1.455 7.390 1.00 15.00 C ATOM 393 O ASN A 30 3.294 -2.277 7.563 1.00 15.00 O ATOM 394 CB ASN A 30 5.888 -2.717 8.794 1.00 15.00 C ATOM 395 CG ASN A 30 5.401 -4.146 8.602 1.00 15.00 C ATOM 396 OD1 ASN A 30 6.122 -4.988 8.066 1.00 15.00 O ATOM 397 ND2 ASN A 30 4.193 -4.438 9.058 1.00 15.00 N ATOM 0 H ASN A 30 7.098 -0.452 6.850 1.00 15.00 H new ATOM 0 HA ASN A 30 5.983 -2.399 6.682 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.950 -2.732 9.039 1.00 15.00 H new ATOM 0 HB3 ASN A 30 5.370 -2.275 9.646 1.00 15.00 H new ATOM 0 HD21 ASN A 30 3.831 -5.388 8.971 1.00 15.00 H new ATOM 0 HD22 ASN A 30 3.624 -3.713 9.496 1.00 15.00 H new ATOM 404 N ALA A 31 3.955 -0.210 6.992 1.00 15.00 N ATOM 405 CA ALA A 31 2.607 0.304 6.820 1.00 15.00 C ATOM 406 C ALA A 31 2.146 0.129 5.378 1.00 15.00 C ATOM 407 O ALA A 31 2.958 0.141 4.451 1.00 15.00 O ATOM 408 CB ALA A 31 2.546 1.768 7.223 1.00 15.00 C ATOM 0 H ALA A 31 4.690 0.466 6.781 1.00 15.00 H new ATOM 0 HA ALA A 31 1.936 -0.263 7.465 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.530 2.140 7.089 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.835 1.870 8.269 1.00 15.00 H new ATOM 0 HB3 ALA A 31 3.229 2.346 6.600 1.00 15.00 H new ATOM 414 N SER A 32 0.846 -0.037 5.196 1.00 15.00 N ATOM 415 CA SER A 32 0.285 -0.230 3.875 1.00 15.00 C ATOM 416 C SER A 32 -0.921 0.687 3.682 1.00 15.00 C ATOM 417 O SER A 32 -1.855 0.677 4.485 1.00 15.00 O ATOM 418 CB SER A 32 -0.116 -1.692 3.691 1.00 15.00 C ATOM 419 OG SER A 32 -0.457 -1.956 2.348 1.00 15.00 O ATOM 0 H SER A 32 0.160 -0.041 5.951 1.00 15.00 H new ATOM 0 HA SER A 32 1.035 0.022 3.125 1.00 15.00 H new ATOM 0 HB2 SER A 32 0.706 -2.340 3.996 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.962 -1.925 4.338 1.00 15.00 H new ATOM 0 HG SER A 32 -0.124 -1.232 1.778 1.00 15.00 H new ATOM 425 N GLN A 33 -0.892 1.474 2.616 1.00 15.00 N ATOM 426 CA GLN A 33 -1.927 2.462 2.359 1.00 15.00 C ATOM 427 C GLN A 33 -2.432 2.396 0.925 1.00 15.00 C ATOM 428 O GLN A 33 -1.703 2.705 -0.011 1.00 15.00 O ATOM 429 CB GLN A 33 -1.390 3.866 2.631 1.00 15.00 C ATOM 430 CG GLN A 33 -1.153 4.155 4.106 1.00 15.00 C ATOM 431 CD GLN A 33 -0.834 5.613 4.377 1.00 15.00 C ATOM 432 OE1 GLN A 33 0.326 6.018 4.398 1.00 15.00 O ATOM 433 NE2 GLN A 33 -1.866 6.416 4.585 1.00 15.00 N ATOM 0 H GLN A 33 -0.156 1.446 1.910 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.759 2.239 3.027 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.454 3.999 2.089 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -2.094 4.598 2.235 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -2.039 3.870 4.674 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.331 3.535 4.465 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -2.815 6.044 4.560 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -1.712 7.407 4.770 1.00 15.00 H new ATOM 442 N TRP A 34 -3.680 1.981 0.754 1.00 15.00 N ATOM 443 CA TRP A 34 -4.344 2.081 -0.542 1.00 15.00 C ATOM 444 C TRP A 34 -4.606 3.535 -0.844 1.00 15.00 C ATOM 445 O TRP A 34 -4.540 3.986 -1.985 1.00 15.00 O ATOM 446 CB TRP A 34 -5.679 1.355 -0.532 1.00 15.00 C ATOM 447 CG TRP A 34 -5.581 -0.126 -0.443 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.846 -0.839 0.447 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.278 -1.083 -1.248 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.038 -2.174 0.243 1.00 15.00 N ATOM 451 CE2 TRP A 34 -5.912 -2.351 -0.783 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.173 -0.993 -2.315 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.405 -3.520 -1.332 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.668 -2.160 -2.866 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.284 -3.411 -2.371 1.00 15.00 C ATOM 0 H TRP A 34 -4.253 1.573 1.493 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.697 1.628 -1.294 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.268 1.718 0.310 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.225 1.615 -1.438 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.204 -0.413 1.204 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.595 -2.922 0.777 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.473 -0.031 -2.703 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.105 -4.486 -0.952 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.362 -2.105 -3.692 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.690 -4.306 -2.819 1.00 15.00 H new ATOM 466 N GLU A 35 -4.958 4.243 0.211 1.00 15.00 N ATOM 467 CA GLU A 35 -5.197 5.659 0.141 1.00 15.00 C ATOM 468 C GLU A 35 -3.837 6.365 0.169 1.00 15.00 C ATOM 469 O GLU A 35 -2.869 5.807 0.686 1.00 15.00 O ATOM 470 CB GLU A 35 -6.101 6.066 1.313 1.00 15.00 C ATOM 471 CG GLU A 35 -5.358 6.305 2.618 1.00 15.00 C ATOM 472 CD GLU A 35 -6.024 7.357 3.482 1.00 15.00 C ATOM 473 OE1 GLU A 35 -6.982 7.026 4.209 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -5.591 8.525 3.432 1.00 15.00 O ATOM 0 H GLU A 35 -5.085 3.845 1.141 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.711 5.945 -0.777 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.640 6.974 1.043 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.847 5.287 1.470 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -5.296 5.369 3.174 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.336 6.614 2.399 1.00 15.00 H new ATOM 481 N ARG A 36 -3.759 7.582 -0.352 1.00 15.00 N ATOM 482 CA ARG A 36 -2.462 8.210 -0.599 1.00 15.00 C ATOM 483 C ARG A 36 -1.757 8.578 0.711 1.00 15.00 C ATOM 484 O ARG A 36 -2.314 9.281 1.554 1.00 15.00 O ATOM 485 CB ARG A 36 -2.634 9.442 -1.492 1.00 15.00 C ATOM 486 CG ARG A 36 -1.321 9.994 -2.022 1.00 15.00 C ATOM 487 CD ARG A 36 -1.539 11.016 -3.130 1.00 15.00 C ATOM 488 NE ARG A 36 -2.153 12.252 -2.643 1.00 15.00 N ATOM 489 CZ ARG A 36 -2.427 13.304 -3.414 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.208 13.247 -4.724 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -2.938 14.405 -2.873 1.00 15.00 N ATOM 0 H ARG A 36 -4.566 8.151 -0.610 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.829 7.488 -1.116 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.277 9.184 -2.334 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.145 10.222 -0.928 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.766 10.457 -1.206 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -0.709 9.175 -2.399 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -0.582 11.250 -3.597 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.173 10.580 -3.902 1.00 15.00 H new ATOM 0 HE ARG A 36 -2.386 12.312 -1.652 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -1.829 12.397 -5.141 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -2.419 14.054 -5.312 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -3.120 14.443 -1.870 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -3.149 15.212 -3.461 1.00 15.00 H new ATOM 505 N PRO A 37 -0.502 8.104 0.875 1.00 15.00 N ATOM 506 CA PRO A 37 0.288 8.277 2.107 1.00 15.00 C ATOM 507 C PRO A 37 0.455 9.737 2.522 1.00 15.00 C ATOM 508 O PRO A 37 0.594 10.044 3.706 1.00 15.00 O ATOM 509 CB PRO A 37 1.665 7.678 1.768 1.00 15.00 C ATOM 510 CG PRO A 37 1.671 7.486 0.288 1.00 15.00 C ATOM 511 CD PRO A 37 0.238 7.341 -0.138 1.00 15.00 C ATOM 0 HA PRO A 37 -0.213 7.796 2.947 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.469 8.345 2.079 1.00 15.00 H new ATOM 0 HB3 PRO A 37 1.818 6.731 2.286 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.138 8.336 -0.210 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.246 6.601 0.016 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.075 7.740 -1.139 1.00 15.00 H new ATOM 0 HD3 PRO A 37 -0.071 6.296 -0.158 1.00 15.00 H new ATOM 519 N SER A 38 0.467 10.627 1.543 1.00 15.00 N ATOM 520 CA SER A 38 0.699 12.041 1.796 1.00 15.00 C ATOM 521 C SER A 38 -0.608 12.795 2.028 1.00 15.00 C ATOM 522 O SER A 38 -0.603 13.997 2.296 1.00 15.00 O ATOM 523 CB SER A 38 1.466 12.639 0.618 1.00 15.00 C ATOM 524 OG SER A 38 0.961 12.148 -0.615 1.00 15.00 O ATOM 0 H SER A 38 0.318 10.394 0.561 1.00 15.00 H new ATOM 0 HA SER A 38 1.289 12.140 2.707 1.00 15.00 H new ATOM 0 HB2 SER A 38 1.387 13.726 0.641 1.00 15.00 H new ATOM 0 HB3 SER A 38 2.525 12.394 0.706 1.00 15.00 H new ATOM 0 HG SER A 38 1.465 12.545 -1.356 1.00 15.00 H new ATOM 530 N GLY A 39 -1.722 12.081 1.938 1.00 15.00 N ATOM 531 CA GLY A 39 -3.017 12.706 2.105 1.00 15.00 C ATOM 532 C GLY A 39 -3.523 13.295 0.808 1.00 15.00 C ATOM 533 O GLY A 39 -3.159 12.770 -0.266 1.00 15.00 O ATOM 534 OXT GLY A 39 -4.287 14.278 0.848 1.00 15.00 O ATOM 0 H GLY A 39 -1.751 11.079 1.752 1.00 15.00 H new ATOM 0 HA2 GLY A 39 -3.732 11.970 2.474 1.00 15.00 H new ATOM 0 HA3 GLY A 39 -2.948 13.490 2.859 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 -2.904 -12.904 -0.494 1.00 15.00 N ATOM 540 CA ARG B 208 -2.773 -13.447 0.878 1.00 15.00 C ATOM 541 C ARG B 208 -2.454 -12.325 1.854 1.00 15.00 C ATOM 542 O ARG B 208 -2.913 -12.334 2.997 1.00 15.00 O ATOM 543 CB ARG B 208 -1.682 -14.521 0.948 1.00 15.00 C ATOM 544 CG ARG B 208 -1.518 -15.123 2.334 1.00 15.00 C ATOM 545 CD ARG B 208 -0.242 -15.939 2.455 1.00 15.00 C ATOM 546 NE ARG B 208 -0.253 -17.135 1.617 1.00 15.00 N ATOM 547 CZ ARG B 208 0.183 -18.327 2.028 1.00 15.00 C ATOM 548 NH1 ARG B 208 0.602 -18.490 3.279 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 0.185 -19.361 1.197 1.00 15.00 N ATOM 0 HA ARG B 208 -3.723 -13.907 1.150 1.00 15.00 H new ATOM 0 HB2 ARG B 208 -1.918 -15.316 0.240 1.00 15.00 H new ATOM 0 HB3 ARG B 208 -0.733 -14.086 0.634 1.00 15.00 H new ATOM 0 HG2 ARG B 208 -1.509 -14.325 3.077 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -2.376 -15.757 2.557 1.00 15.00 H new ATOM 0 HD2 ARG B 208 0.609 -15.316 2.180 1.00 15.00 H new ATOM 0 HD3 ARG B 208 -0.100 -16.231 3.495 1.00 15.00 H new ATOM 0 HE ARG B 208 -0.613 -17.055 0.666 1.00 15.00 H new ATOM 0 HH11 ARG B 208 0.591 -17.703 3.927 1.00 15.00 H new ATOM 0 HH12 ARG B 208 0.935 -19.402 3.591 1.00 15.00 H new ATOM 0 HH21 ARG B 208 -0.148 -19.246 0.240 1.00 15.00 H new ATOM 0 HH22 ARG B 208 0.519 -20.271 1.515 1.00 15.00 H new ATOM 565 N ILE B 209 -1.625 -11.386 1.423 1.00 15.00 N ATOM 566 CA ILE B 209 -1.415 -10.170 2.182 1.00 15.00 C ATOM 567 C ILE B 209 -2.065 -9.005 1.468 1.00 15.00 C ATOM 568 O ILE B 209 -1.448 -8.348 0.629 1.00 15.00 O ATOM 569 CB ILE B 209 0.082 -9.844 2.420 1.00 15.00 C ATOM 570 CG1 ILE B 209 0.901 -10.042 1.138 1.00 15.00 C ATOM 571 CG2 ILE B 209 0.638 -10.693 3.551 1.00 15.00 C ATOM 572 CD1 ILE B 209 2.337 -9.578 1.258 1.00 15.00 C ATOM 0 H ILE B 209 -1.091 -11.445 0.556 1.00 15.00 H new ATOM 0 HA ILE B 209 -1.869 -10.333 3.159 1.00 15.00 H new ATOM 0 HB ILE B 209 0.159 -8.795 2.706 1.00 15.00 H new ATOM 0 HG12 ILE B 209 0.891 -11.098 0.870 1.00 15.00 H new ATOM 0 HG13 ILE B 209 0.420 -9.501 0.323 1.00 15.00 H new ATOM 0 HG21 ILE B 209 1.690 -10.451 3.704 1.00 15.00 H new ATOM 0 HG22 ILE B 209 0.082 -10.490 4.466 1.00 15.00 H new ATOM 0 HG23 ILE B 209 0.542 -11.748 3.295 1.00 15.00 H new ATOM 0 HD11 ILE B 209 2.855 -9.749 0.314 1.00 15.00 H new ATOM 0 HD12 ILE B 209 2.357 -8.514 1.495 1.00 15.00 H new ATOM 0 HD13 ILE B 209 2.835 -10.136 2.051 1.00 15.00 H new HETATM 584 N SEP B 210 -3.319 -8.756 1.774 1.00 15.00 N HETATM 585 CA SEP B 210 -3.954 -7.581 1.260 1.00 15.00 C HETATM 586 CB SEP B 210 -4.923 -7.845 0.144 1.00 15.00 C HETATM 587 OG SEP B 210 -5.963 -8.734 0.525 1.00 15.00 O HETATM 588 C SEP B 210 -4.584 -6.744 2.347 1.00 15.00 C HETATM 589 O SEP B 210 -5.300 -7.203 3.240 1.00 15.00 O HETATM 590 P SEP B 210 -5.770 -10.350 0.657 1.00 15.00 P HETATM 591 O1P SEP B 210 -5.573 -10.681 2.071 1.00 15.00 O HETATM 592 O2P SEP B 210 -4.605 -10.778 -0.128 1.00 15.00 O HETATM 593 O3P SEP B 210 -6.979 -11.013 0.157 1.00 15.00 O HETATM 0 HB3 SEP B 210 -5.358 -6.902 -0.185 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -4.386 -8.263 -0.708 1.00 15.00 H new HETATM 0 HA SEP B 210 -3.143 -7.001 0.820 1.00 15.00 H new ATOM 598 N PRO B 211 -4.259 -5.483 2.222 1.00 15.00 N ATOM 599 CA PRO B 211 -4.621 -4.391 3.127 1.00 15.00 C ATOM 600 C PRO B 211 -6.049 -3.916 3.018 1.00 15.00 C ATOM 601 O PRO B 211 -6.642 -3.799 1.945 1.00 15.00 O ATOM 602 CB PRO B 211 -3.713 -3.254 2.656 1.00 15.00 C ATOM 603 CG PRO B 211 -2.729 -3.863 1.722 1.00 15.00 C ATOM 604 CD PRO B 211 -3.441 -5.019 1.117 1.00 15.00 C ATOM 0 HA PRO B 211 -4.512 -4.715 4.162 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.291 -2.476 2.158 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -3.208 -2.785 3.500 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.414 -3.150 0.960 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -1.830 -4.184 2.249 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -4.045 -4.723 0.259 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.750 -5.787 0.770 1.00 15.00 H new ATOM 612 N PRO B 212 -6.579 -3.657 4.184 1.00 15.00 N ATOM 613 CA PRO B 212 -7.745 -2.801 4.401 1.00 15.00 C ATOM 614 C PRO B 212 -7.386 -1.330 4.145 1.00 15.00 C ATOM 615 O PRO B 212 -6.301 -0.881 4.527 1.00 15.00 O ATOM 616 CB PRO B 212 -8.035 -3.019 5.888 1.00 15.00 C ATOM 617 CG PRO B 212 -6.715 -3.417 6.464 1.00 15.00 C ATOM 618 CD PRO B 212 -6.047 -4.224 5.423 1.00 15.00 C ATOM 0 HA PRO B 212 -8.585 -3.031 3.746 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -8.417 -2.112 6.357 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -8.785 -3.795 6.038 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -6.120 -2.540 6.720 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -6.846 -3.992 7.380 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -4.962 -4.135 5.476 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -6.284 -5.284 5.518 1.00 15.00 H new ATOM 626 N LEU B 213 -8.280 -0.576 3.517 1.00 15.00 N ATOM 627 CA LEU B 213 -8.005 0.834 3.241 1.00 15.00 C ATOM 628 C LEU B 213 -8.304 1.662 4.467 1.00 15.00 C ATOM 629 O LEU B 213 -9.311 1.472 5.150 1.00 15.00 O ATOM 630 CB LEU B 213 -8.771 1.377 2.019 1.00 15.00 C ATOM 631 CG LEU B 213 -8.589 0.555 0.743 1.00 15.00 C ATOM 632 CD1 LEU B 213 -9.329 -0.774 0.810 1.00 15.00 C ATOM 633 CD2 LEU B 213 -9.039 1.330 -0.479 1.00 15.00 C ATOM 0 H LEU B 213 -9.188 -0.907 3.193 1.00 15.00 H new ATOM 0 HA LEU B 213 -6.947 0.909 2.992 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -9.833 1.420 2.261 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -8.446 2.400 1.827 1.00 15.00 H new ATOM 0 HG LEU B 213 -7.523 0.347 0.658 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -9.172 -1.325 -0.117 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -8.951 -1.359 1.648 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -10.395 -0.591 0.947 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -8.897 0.719 -1.370 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -10.094 1.586 -0.379 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -8.450 2.243 -0.568 1.00 15.00 H new ATOM 645 N PRO B 214 -7.404 2.598 4.728 1.00 15.00 N ATOM 646 CA PRO B 214 -7.428 3.467 5.913 1.00 15.00 C ATOM 647 C PRO B 214 -8.702 4.313 6.023 1.00 15.00 C ATOM 648 O PRO B 214 -8.941 4.963 7.044 1.00 15.00 O ATOM 649 CB PRO B 214 -6.195 4.361 5.728 1.00 15.00 C ATOM 650 CG PRO B 214 -5.331 3.645 4.739 1.00 15.00 C ATOM 651 CD PRO B 214 -6.261 2.869 3.855 1.00 15.00 C ATOM 0 HA PRO B 214 -7.416 2.883 6.833 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -6.477 5.348 5.362 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -5.672 4.509 6.673 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -4.739 4.351 4.157 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -4.629 2.981 5.244 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -6.553 3.443 2.976 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -5.801 1.948 3.496 1.00 15.00 H new ATOM 659 N PHE B 215 -9.504 4.318 4.969 1.00 15.00 N ATOM 660 CA PHE B 215 -10.771 5.031 4.969 1.00 15.00 C ATOM 661 C PHE B 215 -11.930 4.046 4.867 1.00 15.00 C ATOM 662 O PHE B 215 -12.764 4.018 5.796 1.00 15.00 O ATOM 663 CB PHE B 215 -10.827 6.073 3.841 1.00 15.00 C ATOM 664 CG PHE B 215 -10.581 5.530 2.460 1.00 15.00 C ATOM 665 CD1 PHE B 215 -9.310 5.153 2.068 1.00 15.00 C ATOM 666 CD2 PHE B 215 -11.621 5.415 1.551 1.00 15.00 C ATOM 667 CE1 PHE B 215 -9.077 4.666 0.800 1.00 15.00 C ATOM 668 CE2 PHE B 215 -11.395 4.927 0.279 1.00 15.00 C ATOM 669 CZ PHE B 215 -10.120 4.554 -0.099 1.00 15.00 C ATOM 670 OXT PHE B 215 -11.976 3.269 3.889 1.00 15.00 O ATOM 0 H PHE B 215 -9.297 3.832 4.097 1.00 15.00 H new ATOM 0 HA PHE B 215 -10.859 5.571 5.912 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -11.806 6.552 3.858 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -10.089 6.849 4.047 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -8.489 5.241 2.764 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -12.619 5.710 1.841 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -8.079 4.372 0.509 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -12.214 4.837 -0.419 1.00 15.00 H new ATOM 0 HZ PHE B 215 -9.939 4.176 -1.094 1.00 15.00 H new TER 680 PHE B 215