USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=10 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= -2.46! C(o=-2!,f=-16!) USER MOD Set 1.2: A 29 THR OG1 : rot -57:sc= 0.505 USER MOD Set 2.1: A 18 SER OG : rot 180:sc= -0.113 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 169:sc=-0.000579 (180deg=-0.149) USER MOD Single : A 15 MET CE :methyl -162:sc= -0.172 (180deg=-0.728) USER MOD Single : A 16 SER OG : rot -65:sc= 0.326! 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= -4.77! C(o=-4.8!,f=-6.7!) USER MOD Single : A 30 ASN : amide:sc= -0.361 X(o=-0.36,f=-0.1) USER MOD Single : A 32 SER OG : rot 180:sc= -0.278 USER MOD Single : A 33 GLN : amide:sc= 0.015 X(o=0.015,f=-0.033) USER MOD Single : A 38 SER OG : rot 171:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 7 7.671 11.544 -0.392 1.00 15.00 N ATOM 2 CA LEU A 7 7.556 10.247 0.308 1.00 15.00 C ATOM 3 C LEU A 7 8.792 9.401 0.047 1.00 15.00 C ATOM 4 O LEU A 7 9.249 9.302 -1.093 1.00 15.00 O ATOM 5 CB LEU A 7 6.304 9.481 -0.148 1.00 15.00 C ATOM 6 CG LEU A 7 4.976 9.955 0.452 1.00 15.00 C ATOM 7 CD1 LEU A 7 5.083 10.077 1.964 1.00 15.00 C ATOM 8 CD2 LEU A 7 4.530 11.269 -0.168 1.00 15.00 C ATOM 0 HA LEU A 7 7.470 10.448 1.376 1.00 15.00 H new ATOM 0 HB2 LEU A 7 6.235 9.549 -1.234 1.00 15.00 H new ATOM 0 HB3 LEU A 7 6.436 8.427 0.098 1.00 15.00 H new ATOM 0 HG LEU A 7 4.218 9.206 0.222 1.00 15.00 H new ATOM 0 HD11 LEU A 7 4.130 10.415 2.370 1.00 15.00 H new ATOM 0 HD12 LEU A 7 5.336 9.106 2.390 1.00 15.00 H new ATOM 0 HD13 LEU A 7 5.861 10.798 2.217 1.00 15.00 H new ATOM 0 HD21 LEU A 7 3.585 11.580 0.278 1.00 15.00 H new ATOM 0 HD22 LEU A 7 5.286 12.033 0.015 1.00 15.00 H new ATOM 0 HD23 LEU A 7 4.399 11.138 -1.242 1.00 15.00 H new ATOM 22 N PRO A 8 9.337 8.768 1.098 1.00 15.00 N ATOM 23 CA PRO A 8 10.543 7.936 0.995 1.00 15.00 C ATOM 24 C PRO A 8 10.393 6.803 -0.017 1.00 15.00 C ATOM 25 O PRO A 8 9.295 6.272 -0.207 1.00 15.00 O ATOM 26 CB PRO A 8 10.711 7.358 2.408 1.00 15.00 C ATOM 27 CG PRO A 8 9.400 7.565 3.082 1.00 15.00 C ATOM 28 CD PRO A 8 8.819 8.805 2.475 1.00 15.00 C ATOM 0 HA PRO A 8 11.397 8.518 0.650 1.00 15.00 H new ATOM 0 HB2 PRO A 8 10.970 6.300 2.371 1.00 15.00 H new ATOM 0 HB3 PRO A 8 11.513 7.864 2.946 1.00 15.00 H new ATOM 0 HG2 PRO A 8 8.742 6.710 2.928 1.00 15.00 H new ATOM 0 HG3 PRO A 8 9.528 7.680 4.158 1.00 15.00 H new ATOM 0 HD2 PRO A 8 7.729 8.794 2.498 1.00 15.00 H new ATOM 0 HD3 PRO A 8 9.140 9.703 3.004 1.00 15.00 H new ATOM 36 N PRO A 9 11.512 6.410 -0.659 1.00 15.00 N ATOM 37 CA PRO A 9 11.564 5.281 -1.599 1.00 15.00 C ATOM 38 C PRO A 9 10.860 4.033 -1.069 1.00 15.00 C ATOM 39 O PRO A 9 10.382 3.204 -1.840 1.00 15.00 O ATOM 40 CB PRO A 9 13.060 5.025 -1.766 1.00 15.00 C ATOM 41 CG PRO A 9 13.690 6.354 -1.537 1.00 15.00 C ATOM 42 CD PRO A 9 12.833 7.060 -0.520 1.00 15.00 C ATOM 0 HA PRO A 9 11.050 5.511 -2.532 1.00 15.00 H new ATOM 0 HB2 PRO A 9 13.419 4.286 -1.050 1.00 15.00 H new ATOM 0 HB3 PRO A 9 13.289 4.642 -2.761 1.00 15.00 H new ATOM 0 HG2 PRO A 9 14.712 6.242 -1.174 1.00 15.00 H new ATOM 0 HG3 PRO A 9 13.742 6.924 -2.464 1.00 15.00 H new ATOM 0 HD2 PRO A 9 13.231 6.945 0.488 1.00 15.00 H new ATOM 0 HD3 PRO A 9 12.775 8.130 -0.719 1.00 15.00 H new ATOM 50 N GLY A 10 10.859 3.889 0.257 1.00 15.00 N ATOM 51 CA GLY A 10 10.216 2.758 0.906 1.00 15.00 C ATOM 52 C GLY A 10 8.728 2.631 0.601 1.00 15.00 C ATOM 53 O GLY A 10 8.115 1.626 0.960 1.00 15.00 O ATOM 0 H GLY A 10 11.299 4.547 0.900 1.00 15.00 H new ATOM 0 HA2 GLY A 10 10.719 1.841 0.598 1.00 15.00 H new ATOM 0 HA3 GLY A 10 10.349 2.847 1.984 1.00 15.00 H new ATOM 57 N TRP A 11 8.138 3.644 -0.035 1.00 15.00 N ATOM 58 CA TRP A 11 6.752 3.560 -0.483 1.00 15.00 C ATOM 59 C TRP A 11 6.705 2.991 -1.901 1.00 15.00 C ATOM 60 O TRP A 11 7.095 3.648 -2.867 1.00 15.00 O ATOM 61 CB TRP A 11 6.057 4.933 -0.434 1.00 15.00 C ATOM 62 CG TRP A 11 5.657 5.373 0.950 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.431 6.027 1.863 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.377 5.203 1.569 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.718 6.262 3.011 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.455 5.768 2.856 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.176 4.626 1.161 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.378 5.770 3.737 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.106 4.629 2.034 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.212 5.198 3.310 1.00 15.00 C ATOM 0 H TRP A 11 8.598 4.528 -0.250 1.00 15.00 H new ATOM 0 HA TRP A 11 6.214 2.896 0.194 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.724 5.681 -0.862 1.00 15.00 H new ATOM 0 HB3 TRP A 11 5.168 4.901 -1.064 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.459 6.318 1.705 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.074 6.730 3.845 1.00 15.00 H new ATOM 0 HE3 TRP A 11 3.084 4.184 0.180 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.460 6.207 4.721 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.171 4.185 1.728 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.356 5.184 3.969 1.00 15.00 H new ATOM 81 N GLU A 12 6.240 1.753 -1.998 1.00 15.00 N ATOM 82 CA GLU A 12 6.271 0.987 -3.240 1.00 15.00 C ATOM 83 C GLU A 12 4.880 0.853 -3.835 1.00 15.00 C ATOM 84 O GLU A 12 3.884 0.818 -3.113 1.00 15.00 O ATOM 85 CB GLU A 12 6.820 -0.418 -2.982 1.00 15.00 C ATOM 86 CG GLU A 12 8.125 -0.429 -2.203 1.00 15.00 C ATOM 87 CD GLU A 12 8.668 -1.826 -1.994 1.00 15.00 C ATOM 88 OE1 GLU A 12 7.868 -2.745 -1.728 1.00 15.00 O1- ATOM 89 OE2 GLU A 12 9.901 -2.011 -2.083 1.00 15.00 O ATOM 0 H GLU A 12 5.828 1.248 -1.214 1.00 15.00 H new ATOM 0 HA GLU A 12 6.914 1.523 -3.938 1.00 15.00 H new ATOM 0 HB2 GLU A 12 6.075 -0.995 -2.434 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.973 -0.920 -3.937 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.866 0.169 -2.734 1.00 15.00 H new ATOM 0 HG3 GLU A 12 7.969 0.045 -1.234 1.00 15.00 H new ATOM 96 N LYS A 13 4.813 0.747 -5.150 1.00 15.00 N ATOM 97 CA LYS A 13 3.558 0.455 -5.808 1.00 15.00 C ATOM 98 C LYS A 13 3.390 -1.048 -5.923 1.00 15.00 C ATOM 99 O LYS A 13 4.029 -1.707 -6.745 1.00 15.00 O ATOM 100 CB LYS A 13 3.475 1.109 -7.186 1.00 15.00 C ATOM 101 CG LYS A 13 2.815 2.474 -7.164 1.00 15.00 C ATOM 102 CD LYS A 13 1.393 2.371 -6.638 1.00 15.00 C ATOM 103 CE LYS A 13 0.717 3.729 -6.562 1.00 15.00 C ATOM 104 NZ LYS A 13 0.621 4.380 -7.896 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.609 0.858 -5.778 1.00 15.00 H new ATOM 0 HA LYS A 13 2.750 0.870 -5.206 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.480 1.206 -7.595 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.919 0.455 -7.858 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.392 3.153 -6.537 1.00 15.00 H new ATOM 0 HG3 LYS A 13 2.807 2.897 -8.169 1.00 15.00 H new ATOM 0 HD2 LYS A 13 0.813 1.713 -7.285 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.404 1.915 -5.648 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.282 3.613 -6.142 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.275 4.374 -5.883 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.005 5.208 -7.834 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.567 4.683 -8.203 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 0.233 3.704 -8.585 1.00 15.00 H new ATOM 118 N ARG A 14 2.557 -1.572 -5.045 1.00 15.00 N ATOM 119 CA ARG A 14 2.328 -2.998 -4.919 1.00 15.00 C ATOM 120 C ARG A 14 0.891 -3.314 -5.326 1.00 15.00 C ATOM 121 O ARG A 14 -0.001 -2.479 -5.166 1.00 15.00 O ATOM 122 CB ARG A 14 2.622 -3.447 -3.479 1.00 15.00 C ATOM 123 CG ARG A 14 2.499 -4.950 -3.268 1.00 15.00 C ATOM 124 CD ARG A 14 3.556 -5.705 -4.059 1.00 15.00 C ATOM 125 NE ARG A 14 3.339 -7.154 -4.057 1.00 15.00 N ATOM 126 CZ ARG A 14 4.034 -8.003 -4.819 1.00 15.00 C ATOM 127 NH1 ARG A 14 5.038 -7.558 -5.568 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 3.742 -9.298 -4.818 1.00 15.00 N ATOM 0 H ARG A 14 2.013 -1.011 -4.390 1.00 15.00 H new ATOM 0 HA ARG A 14 2.999 -3.547 -5.580 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.630 -3.133 -3.209 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.937 -2.937 -2.802 1.00 15.00 H new ATOM 0 HG2 ARG A 14 2.601 -5.180 -2.208 1.00 15.00 H new ATOM 0 HG3 ARG A 14 1.507 -5.283 -3.572 1.00 15.00 H new ATOM 0 HD2 ARG A 14 3.560 -5.344 -5.088 1.00 15.00 H new ATOM 0 HD3 ARG A 14 4.539 -5.489 -3.641 1.00 15.00 H new ATOM 0 HE ARG A 14 2.620 -7.534 -3.442 1.00 15.00 H new ATOM 0 HH11 ARG A 14 5.279 -6.567 -5.561 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.568 -8.208 -6.149 1.00 15.00 H new ATOM 0 HH21 ARG A 14 2.984 -9.649 -4.233 1.00 15.00 H new ATOM 0 HH22 ARG A 14 4.276 -9.942 -5.402 1.00 15.00 H new ATOM 142 N MET A 15 0.665 -4.510 -5.843 1.00 15.00 N ATOM 143 CA MET A 15 -0.616 -4.844 -6.445 1.00 15.00 C ATOM 144 C MET A 15 -1.578 -5.411 -5.403 1.00 15.00 C ATOM 145 O MET A 15 -1.243 -6.319 -4.643 1.00 15.00 O ATOM 146 CB MET A 15 -0.404 -5.863 -7.567 1.00 15.00 C ATOM 147 CG MET A 15 -1.657 -6.165 -8.378 1.00 15.00 C ATOM 148 SD MET A 15 -1.401 -7.476 -9.588 1.00 15.00 S ATOM 149 CE MET A 15 -0.009 -6.819 -10.508 1.00 15.00 C ATOM 0 H MET A 15 1.350 -5.265 -5.858 1.00 15.00 H new ATOM 0 HA MET A 15 -1.055 -3.934 -6.854 1.00 15.00 H new ATOM 0 HB2 MET A 15 0.370 -5.492 -8.239 1.00 15.00 H new ATOM 0 HB3 MET A 15 -0.032 -6.792 -7.134 1.00 15.00 H new ATOM 0 HG2 MET A 15 -2.462 -6.452 -7.702 1.00 15.00 H new ATOM 0 HG3 MET A 15 -1.980 -5.259 -8.892 1.00 15.00 H new ATOM 0 HE1 MET A 15 0.069 -7.333 -11.466 1.00 15.00 H new ATOM 0 HE2 MET A 15 -0.157 -5.753 -10.679 1.00 15.00 H new ATOM 0 HE3 MET A 15 0.908 -6.971 -9.939 1.00 15.00 H new ATOM 159 N SER A 16 -2.781 -4.858 -5.400 1.00 15.00 N ATOM 160 CA SER A 16 -3.827 -5.230 -4.465 1.00 15.00 C ATOM 161 C SER A 16 -4.647 -6.358 -5.051 1.00 15.00 C ATOM 162 O SER A 16 -5.152 -6.237 -6.171 1.00 15.00 O ATOM 163 CB SER A 16 -4.743 -4.039 -4.211 1.00 15.00 C ATOM 164 OG SER A 16 -4.009 -2.867 -3.929 1.00 15.00 O ATOM 0 H SER A 16 -3.060 -4.129 -6.056 1.00 15.00 H new ATOM 0 HA SER A 16 -3.369 -5.547 -3.528 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.374 -3.872 -5.084 1.00 15.00 H new ATOM 0 HB3 SER A 16 -5.407 -4.262 -3.376 1.00 15.00 H new ATOM 0 HG SER A 16 -3.526 -2.979 -3.083 1.00 15.00 H new ATOM 170 N ARG A 17 -4.825 -7.404 -4.253 1.00 15.00 N ATOM 171 CA ARG A 17 -5.351 -8.684 -4.711 1.00 15.00 C ATOM 172 C ARG A 17 -6.829 -8.620 -5.086 1.00 15.00 C ATOM 173 O ARG A 17 -7.239 -9.177 -6.102 1.00 15.00 O ATOM 174 CB ARG A 17 -5.149 -9.717 -3.603 1.00 15.00 C ATOM 175 CG ARG A 17 -5.467 -11.142 -4.017 1.00 15.00 C ATOM 176 CD ARG A 17 -4.986 -12.137 -2.977 1.00 15.00 C ATOM 177 NE ARG A 17 -5.745 -12.073 -1.729 1.00 15.00 N ATOM 178 CZ ARG A 17 -6.088 -13.145 -1.017 1.00 15.00 C ATOM 179 NH1 ARG A 17 -5.932 -14.358 -1.531 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -6.625 -12.999 0.187 1.00 15.00 N ATOM 0 H ARG A 17 -4.605 -7.387 -3.257 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.809 -8.962 -5.615 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.114 -9.671 -3.263 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -5.776 -9.449 -2.753 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.542 -11.251 -4.158 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -4.996 -11.358 -4.976 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -5.056 -13.145 -3.387 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -3.933 -11.952 -2.765 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.028 -11.156 -1.384 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -5.550 -14.469 -2.470 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -6.194 -15.180 -0.987 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -6.776 -12.065 0.568 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -6.887 -13.821 0.731 1.00 15.00 H new ATOM 194 N SER A 18 -7.620 -7.961 -4.253 1.00 15.00 N ATOM 195 CA SER A 18 -9.066 -7.958 -4.410 1.00 15.00 C ATOM 196 C SER A 18 -9.515 -7.157 -5.638 1.00 15.00 C ATOM 197 O SER A 18 -9.967 -7.723 -6.632 1.00 15.00 O ATOM 198 CB SER A 18 -9.694 -7.382 -3.142 1.00 15.00 C ATOM 199 OG SER A 18 -9.011 -6.207 -2.730 1.00 15.00 O ATOM 0 H SER A 18 -7.282 -7.419 -3.458 1.00 15.00 H new ATOM 0 HA SER A 18 -9.398 -8.984 -4.567 1.00 15.00 H new ATOM 0 HB2 SER A 18 -10.744 -7.153 -3.323 1.00 15.00 H new ATOM 0 HB3 SER A 18 -9.662 -8.125 -2.345 1.00 15.00 H new ATOM 0 HG SER A 18 -9.430 -5.853 -1.918 1.00 15.00 H new ATOM 205 N SER A 19 -9.366 -5.846 -5.567 1.00 15.00 N ATOM 206 CA SER A 19 -9.864 -4.961 -6.608 1.00 15.00 C ATOM 207 C SER A 19 -8.859 -4.786 -7.748 1.00 15.00 C ATOM 208 O SER A 19 -9.184 -4.192 -8.778 1.00 15.00 O ATOM 209 CB SER A 19 -10.230 -3.610 -5.995 1.00 15.00 C ATOM 210 OG SER A 19 -11.116 -3.786 -4.900 1.00 15.00 O ATOM 0 H SER A 19 -8.902 -5.368 -4.795 1.00 15.00 H new ATOM 0 HA SER A 19 -10.753 -5.417 -7.043 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.327 -3.098 -5.662 1.00 15.00 H new ATOM 0 HB3 SER A 19 -10.696 -2.976 -6.749 1.00 15.00 H new ATOM 0 HG SER A 19 -11.340 -2.912 -4.517 1.00 15.00 H new ATOM 216 N GLY A 20 -7.638 -5.274 -7.555 1.00 15.00 N ATOM 217 CA GLY A 20 -6.608 -5.100 -8.562 1.00 15.00 C ATOM 218 C GLY A 20 -6.148 -3.660 -8.630 1.00 15.00 C ATOM 219 O GLY A 20 -6.260 -3.009 -9.663 1.00 15.00 O ATOM 0 H GLY A 20 -7.344 -5.785 -6.723 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.760 -5.745 -8.334 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -6.991 -5.409 -9.535 1.00 15.00 H new ATOM 223 N ARG A 21 -5.632 -3.170 -7.515 1.00 15.00 N ATOM 224 CA ARG A 21 -5.325 -1.736 -7.370 1.00 15.00 C ATOM 225 C ARG A 21 -3.847 -1.510 -7.078 1.00 15.00 C ATOM 226 O ARG A 21 -3.210 -2.335 -6.451 1.00 15.00 O ATOM 227 CB ARG A 21 -6.161 -1.123 -6.239 1.00 15.00 C ATOM 228 CG ARG A 21 -7.667 -1.107 -6.482 1.00 15.00 C ATOM 229 CD ARG A 21 -8.060 -0.178 -7.623 1.00 15.00 C ATOM 230 NE ARG A 21 -7.766 -0.755 -8.934 1.00 15.00 N ATOM 231 CZ ARG A 21 -7.483 -0.041 -10.022 1.00 15.00 C ATOM 232 NH1 ARG A 21 -7.395 1.282 -9.956 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -7.270 -0.657 -11.176 1.00 15.00 N ATOM 0 H ARG A 21 -5.413 -3.733 -6.693 1.00 15.00 H new ATOM 0 HA ARG A 21 -5.572 -1.252 -8.315 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -5.963 -1.676 -5.321 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.825 -0.100 -6.073 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -8.007 -2.118 -6.706 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.176 -0.794 -5.570 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -9.125 0.045 -7.557 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -7.529 0.768 -7.518 1.00 15.00 H new ATOM 0 HE ARG A 21 -7.778 -1.771 -9.021 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.545 1.759 -9.067 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -7.178 1.821 -10.794 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -7.323 -1.674 -11.229 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -7.053 -0.114 -12.012 1.00 15.00 H new ATOM 247 N VAL A 22 -3.301 -0.383 -7.499 1.00 15.00 N ATOM 248 CA VAL A 22 -1.919 -0.067 -7.158 1.00 15.00 C ATOM 249 C VAL A 22 -1.860 0.698 -5.841 1.00 15.00 C ATOM 250 O VAL A 22 -1.991 1.921 -5.801 1.00 15.00 O ATOM 251 CB VAL A 22 -1.193 0.742 -8.257 1.00 15.00 C ATOM 252 CG1 VAL A 22 -0.733 -0.180 -9.378 1.00 15.00 C ATOM 253 CG2 VAL A 22 -2.089 1.841 -8.815 1.00 15.00 C ATOM 0 H VAL A 22 -3.778 0.318 -8.066 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.401 -1.021 -7.063 1.00 15.00 H new ATOM 0 HB VAL A 22 -0.320 1.213 -7.805 1.00 15.00 H new ATOM 0 HG11 VAL A 22 -0.224 0.405 -10.144 1.00 15.00 H new ATOM 0 HG12 VAL A 22 -0.048 -0.927 -8.977 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -1.597 -0.678 -9.817 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -1.551 2.393 -9.586 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -2.985 1.396 -9.246 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -2.372 2.522 -8.012 1.00 15.00 H new ATOM 263 N TYR A 23 -1.676 -0.046 -4.762 1.00 15.00 N ATOM 264 CA TYR A 23 -1.644 0.529 -3.430 1.00 15.00 C ATOM 265 C TYR A 23 -0.208 0.779 -3.016 1.00 15.00 C ATOM 266 O TYR A 23 0.705 0.063 -3.441 1.00 15.00 O ATOM 267 CB TYR A 23 -2.370 -0.364 -2.407 1.00 15.00 C ATOM 268 CG TYR A 23 -1.576 -1.543 -1.870 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.526 -2.747 -2.556 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.899 -1.456 -0.659 1.00 15.00 C ATOM 271 CE1 TYR A 23 -0.826 -3.828 -2.061 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.196 -2.534 -0.155 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.161 -3.718 -0.859 1.00 15.00 C ATOM 274 OH TYR A 23 0.538 -4.794 -0.357 1.00 15.00 O ATOM 0 H TYR A 23 -1.546 -1.057 -4.785 1.00 15.00 H new ATOM 0 HA TYR A 23 -2.176 1.480 -3.453 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.675 0.257 -1.565 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.281 -0.745 -2.869 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.046 -2.841 -3.498 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.923 -0.531 -0.103 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -0.799 -4.756 -2.613 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.324 -2.449 0.788 1.00 15.00 H new ATOM 0 HH TYR A 23 0.949 -4.547 0.498 1.00 15.00 H new ATOM 284 N TYR A 24 -0.008 1.779 -2.185 1.00 15.00 N ATOM 285 CA TYR A 24 1.322 2.139 -1.755 1.00 15.00 C ATOM 286 C TYR A 24 1.689 1.359 -0.500 1.00 15.00 C ATOM 287 O TYR A 24 1.151 1.590 0.584 1.00 15.00 O ATOM 288 CB TYR A 24 1.418 3.640 -1.470 1.00 15.00 C ATOM 289 CG TYR A 24 1.813 4.490 -2.655 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.789 4.067 -3.550 1.00 15.00 C ATOM 291 CD2 TYR A 24 1.242 5.740 -2.854 1.00 15.00 C ATOM 292 CE1 TYR A 24 3.180 4.864 -4.608 1.00 15.00 C ATOM 293 CE2 TYR A 24 1.622 6.540 -3.916 1.00 15.00 C ATOM 294 CZ TYR A 24 2.593 6.098 -4.787 1.00 15.00 C ATOM 295 OH TYR A 24 2.980 6.889 -5.843 1.00 15.00 O ATOM 0 H TYR A 24 -0.752 2.357 -1.794 1.00 15.00 H new ATOM 0 HA TYR A 24 2.017 1.893 -2.557 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.454 3.987 -1.098 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.143 3.797 -0.671 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.249 3.099 -3.416 1.00 15.00 H new ATOM 0 HD2 TYR A 24 0.488 6.094 -2.167 1.00 15.00 H new ATOM 0 HE1 TYR A 24 3.942 4.522 -5.292 1.00 15.00 H new ATOM 0 HE2 TYR A 24 1.160 7.505 -4.062 1.00 15.00 H new ATOM 0 HH TYR A 24 2.470 7.726 -5.829 1.00 15.00 H new ATOM 305 N PHE A 25 2.575 0.396 -0.678 1.00 15.00 N ATOM 306 CA PHE A 25 3.051 -0.430 0.414 1.00 15.00 C ATOM 307 C PHE A 25 4.405 0.075 0.892 1.00 15.00 C ATOM 308 O PHE A 25 5.353 0.161 0.119 1.00 15.00 O ATOM 309 CB PHE A 25 3.156 -1.899 -0.028 1.00 15.00 C ATOM 310 CG PHE A 25 3.938 -2.749 0.930 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.354 -3.274 2.078 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.277 -2.991 0.694 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.105 -4.022 2.964 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.025 -3.727 1.580 1.00 15.00 C ATOM 315 CZ PHE A 25 5.445 -4.243 2.714 1.00 15.00 C ATOM 0 H PHE A 25 2.984 0.165 -1.584 1.00 15.00 H new ATOM 0 HA PHE A 25 2.338 -0.369 1.237 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.153 -2.312 -0.135 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.626 -1.944 -1.011 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.308 -3.096 2.278 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.741 -2.597 -0.198 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.645 -4.433 3.850 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.073 -3.901 1.385 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.037 -4.821 3.409 1.00 15.00 H new ATOM 325 N ASN A 26 4.489 0.412 2.162 1.00 15.00 N ATOM 326 CA ASN A 26 5.737 0.868 2.743 1.00 15.00 C ATOM 327 C ASN A 26 6.223 -0.132 3.785 1.00 15.00 C ATOM 328 O ASN A 26 5.504 -0.444 4.727 1.00 15.00 O ATOM 329 CB ASN A 26 5.548 2.243 3.385 1.00 15.00 C ATOM 330 CG ASN A 26 6.782 2.701 4.123 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.018 2.299 5.257 1.00 15.00 O ATOM 332 ND2 ASN A 26 7.573 3.554 3.493 1.00 15.00 N ATOM 0 H ASN A 26 3.706 0.379 2.815 1.00 15.00 H new ATOM 0 HA ASN A 26 6.484 0.948 1.953 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.297 2.971 2.614 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.706 2.207 4.076 1.00 15.00 H new ATOM 0 HD21 ASN A 26 8.415 3.902 3.951 1.00 15.00 H new ATOM 0 HD22 ASN A 26 7.340 3.864 2.549 1.00 15.00 H new ATOM 339 N HIS A 27 7.442 -0.638 3.630 1.00 15.00 N ATOM 340 CA HIS A 27 7.960 -1.622 4.582 1.00 15.00 C ATOM 341 C HIS A 27 9.001 -1.040 5.532 1.00 15.00 C ATOM 342 O HIS A 27 9.696 -1.789 6.215 1.00 15.00 O ATOM 343 CB HIS A 27 8.519 -2.877 3.892 1.00 15.00 C ATOM 344 CG HIS A 27 9.322 -2.640 2.651 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.635 -2.225 2.653 1.00 15.00 N ATOM 346 CD2 HIS A 27 8.977 -2.790 1.359 1.00 15.00 C ATOM 347 CE1 HIS A 27 11.060 -2.124 1.405 1.00 15.00 C ATOM 348 NE2 HIS A 27 10.070 -2.464 0.602 1.00 15.00 N ATOM 0 H HIS A 27 8.080 -0.392 2.873 1.00 15.00 H new ATOM 0 HA HIS A 27 7.096 -1.919 5.176 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.142 -3.414 4.607 1.00 15.00 H new ATOM 0 HB3 HIS A 27 7.685 -3.532 3.642 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.014 -3.109 0.987 1.00 15.00 H new ATOM 0 HE1 HIS A 27 12.048 -1.816 1.096 1.00 15.00 H new ATOM 0 HE2 HIS A 27 10.112 -2.481 -0.417 1.00 15.00 H new ATOM 357 N ILE A 28 9.094 0.281 5.625 1.00 15.00 N ATOM 358 CA ILE A 28 9.916 0.866 6.676 1.00 15.00 C ATOM 359 C ILE A 28 9.070 0.971 7.943 1.00 15.00 C ATOM 360 O ILE A 28 9.509 0.601 9.031 1.00 15.00 O ATOM 361 CB ILE A 28 10.539 2.246 6.304 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.487 3.359 6.233 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.281 2.143 4.978 1.00 15.00 C ATOM 364 CD1 ILE A 28 10.066 4.755 6.208 1.00 15.00 C ATOM 0 H ILE A 28 8.628 0.947 5.009 1.00 15.00 H new ATOM 0 HA ILE A 28 10.771 0.209 6.831 1.00 15.00 H new ATOM 0 HB ILE A 28 11.239 2.511 7.097 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.879 3.213 5.340 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.820 3.269 7.091 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.713 3.112 4.726 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.076 1.402 5.063 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.586 1.841 4.195 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.257 5.484 6.157 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.650 4.923 7.113 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.710 4.866 5.335 1.00 15.00 H new ATOM 376 N THR A 29 7.844 1.457 7.782 1.00 15.00 N ATOM 377 CA THR A 29 6.868 1.457 8.856 1.00 15.00 C ATOM 378 C THR A 29 6.045 0.168 8.831 1.00 15.00 C ATOM 379 O THR A 29 5.412 -0.185 9.826 1.00 15.00 O ATOM 380 CB THR A 29 5.932 2.674 8.755 1.00 15.00 C ATOM 381 OG1 THR A 29 5.286 2.691 7.477 1.00 15.00 O ATOM 382 CG2 THR A 29 6.708 3.968 8.955 1.00 15.00 C ATOM 0 H THR A 29 7.504 1.859 6.908 1.00 15.00 H new ATOM 0 HA THR A 29 7.412 1.516 9.799 1.00 15.00 H new ATOM 0 HB THR A 29 5.179 2.594 9.539 1.00 15.00 H new ATOM 0 HG1 THR A 29 5.963 2.695 6.768 1.00 15.00 H new ATOM 0 HG21 THR A 29 6.027 4.816 8.880 1.00 15.00 H new ATOM 0 HG22 THR A 29 7.175 3.964 9.940 1.00 15.00 H new ATOM 0 HG23 THR A 29 7.479 4.052 8.189 1.00 15.00 H new ATOM 390 N ASN A 30 6.074 -0.519 7.674 1.00 15.00 N ATOM 391 CA ASN A 30 5.315 -1.763 7.442 1.00 15.00 C ATOM 392 C ASN A 30 3.835 -1.433 7.219 1.00 15.00 C ATOM 393 O ASN A 30 2.962 -2.293 7.317 1.00 15.00 O ATOM 394 CB ASN A 30 5.498 -2.753 8.612 1.00 15.00 C ATOM 395 CG ASN A 30 5.096 -4.179 8.262 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.887 -4.937 7.699 1.00 15.00 O ATOM 397 ND2 ASN A 30 3.883 -4.572 8.627 1.00 15.00 N ATOM 0 H ASN A 30 6.628 -0.225 6.869 1.00 15.00 H new ATOM 0 HA ASN A 30 5.702 -2.248 6.546 1.00 15.00 H new ATOM 0 HB2 ASN A 30 6.541 -2.744 8.927 1.00 15.00 H new ATOM 0 HB3 ASN A 30 4.906 -2.414 9.462 1.00 15.00 H new ATOM 0 HD21 ASN A 30 3.580 -5.528 8.443 1.00 15.00 H new ATOM 0 HD22 ASN A 30 3.253 -3.918 9.092 1.00 15.00 H new ATOM 404 N ALA A 31 3.569 -0.184 6.860 1.00 15.00 N ATOM 405 CA ALA A 31 2.207 0.271 6.624 1.00 15.00 C ATOM 406 C ALA A 31 1.804 0.073 5.164 1.00 15.00 C ATOM 407 O ALA A 31 2.564 0.375 4.243 1.00 15.00 O ATOM 408 CB ALA A 31 2.060 1.734 7.020 1.00 15.00 C ATOM 0 H ALA A 31 4.282 0.533 6.726 1.00 15.00 H new ATOM 0 HA ALA A 31 1.540 -0.330 7.242 1.00 15.00 H new ATOM 0 HB1 ALA A 31 1.036 2.059 6.837 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.294 1.850 8.078 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.745 2.342 6.428 1.00 15.00 H new ATOM 414 N SER A 32 0.605 -0.450 4.966 1.00 15.00 N ATOM 415 CA SER A 32 0.058 -0.654 3.635 1.00 15.00 C ATOM 416 C SER A 32 -1.096 0.313 3.399 1.00 15.00 C ATOM 417 O SER A 32 -2.117 0.242 4.080 1.00 15.00 O ATOM 418 CB SER A 32 -0.423 -2.096 3.497 1.00 15.00 C ATOM 419 OG SER A 32 0.634 -3.010 3.726 1.00 15.00 O ATOM 0 H SER A 32 -0.015 -0.744 5.721 1.00 15.00 H new ATOM 0 HA SER A 32 0.831 -0.465 2.890 1.00 15.00 H new ATOM 0 HB2 SER A 32 -1.230 -2.283 4.206 1.00 15.00 H new ATOM 0 HB3 SER A 32 -0.833 -2.252 2.499 1.00 15.00 H new ATOM 0 HG SER A 32 0.300 -3.927 3.633 1.00 15.00 H new ATOM 425 N GLN A 33 -0.935 1.225 2.450 1.00 15.00 N ATOM 426 CA GLN A 33 -1.921 2.275 2.241 1.00 15.00 C ATOM 427 C GLN A 33 -2.433 2.294 0.803 1.00 15.00 C ATOM 428 O GLN A 33 -1.693 2.616 -0.121 1.00 15.00 O ATOM 429 CB GLN A 33 -1.315 3.637 2.583 1.00 15.00 C ATOM 430 CG GLN A 33 -0.825 3.761 4.019 1.00 15.00 C ATOM 431 CD GLN A 33 -1.950 3.792 5.037 1.00 15.00 C ATOM 432 OE1 GLN A 33 -2.463 4.856 5.376 1.00 15.00 O ATOM 433 NE2 GLN A 33 -2.339 2.629 5.538 1.00 15.00 N ATOM 0 H GLN A 33 -0.136 1.259 1.817 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.765 2.067 2.898 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.481 3.830 1.909 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -2.060 4.410 2.398 1.00 15.00 H new ATOM 0 HG2 GLN A 33 -0.164 2.924 4.244 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.232 4.670 4.116 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -1.889 1.766 5.232 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -3.088 2.597 6.229 1.00 15.00 H new ATOM 442 N TRP A 34 -3.698 1.928 0.619 1.00 15.00 N ATOM 443 CA TRP A 34 -4.361 2.077 -0.680 1.00 15.00 C ATOM 444 C TRP A 34 -4.600 3.542 -0.951 1.00 15.00 C ATOM 445 O TRP A 34 -4.651 3.993 -2.095 1.00 15.00 O ATOM 446 CB TRP A 34 -5.714 1.373 -0.688 1.00 15.00 C ATOM 447 CG TRP A 34 -5.639 -0.111 -0.598 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.888 -0.828 0.273 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.375 -1.066 -1.376 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.099 -2.161 0.080 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.009 -2.334 -0.914 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.309 -0.975 -2.414 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.532 -3.501 -1.434 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.833 -2.143 -2.939 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.444 -3.394 -2.443 1.00 15.00 C ATOM 0 H TRP A 34 -4.287 1.527 1.349 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.718 1.635 -1.441 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.308 1.745 0.147 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.244 1.643 -1.602 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.221 -0.406 1.011 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.645 -2.911 0.601 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.615 -0.013 -2.798 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.229 -4.466 -1.055 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.552 -2.089 -3.743 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.874 -4.290 -2.867 1.00 15.00 H new ATOM 466 N GLU A 35 -4.798 4.260 0.131 1.00 15.00 N ATOM 467 CA GLU A 35 -5.066 5.669 0.080 1.00 15.00 C ATOM 468 C GLU A 35 -3.732 6.414 0.160 1.00 15.00 C ATOM 469 O GLU A 35 -2.791 5.933 0.793 1.00 15.00 O ATOM 470 CB GLU A 35 -6.020 6.028 1.228 1.00 15.00 C ATOM 471 CG GLU A 35 -5.346 6.134 2.586 1.00 15.00 C ATOM 472 CD GLU A 35 -6.275 6.676 3.651 1.00 15.00 C ATOM 473 OE1 GLU A 35 -7.447 6.257 3.689 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -5.840 7.528 4.451 1.00 15.00 O ATOM 0 H GLU A 35 -4.776 3.875 1.075 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.553 5.960 -0.851 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -6.504 6.977 1.000 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.806 5.274 1.282 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -4.987 5.150 2.888 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -4.473 6.782 2.506 1.00 15.00 H new ATOM 481 N ARG A 36 -3.651 7.575 -0.471 1.00 15.00 N ATOM 482 CA ARG A 36 -2.371 8.253 -0.657 1.00 15.00 C ATOM 483 C ARG A 36 -1.822 8.793 0.664 1.00 15.00 C ATOM 484 O ARG A 36 -2.551 9.417 1.434 1.00 15.00 O ATOM 485 CB ARG A 36 -2.530 9.390 -1.669 1.00 15.00 C ATOM 486 CG ARG A 36 -1.217 10.040 -2.077 1.00 15.00 C ATOM 487 CD ARG A 36 -1.427 11.140 -3.106 1.00 15.00 C ATOM 488 NE ARG A 36 -2.037 12.335 -2.526 1.00 15.00 N ATOM 489 CZ ARG A 36 -2.664 13.270 -3.237 1.00 15.00 C ATOM 490 NH1 ARG A 36 -2.850 13.104 -4.542 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -3.125 14.363 -2.643 1.00 15.00 N ATOM 0 H ARG A 36 -4.453 8.069 -0.863 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.655 7.525 -1.037 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.025 9.004 -2.560 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -3.185 10.151 -1.245 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -0.728 10.455 -1.196 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -0.548 9.283 -2.486 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -0.468 11.405 -3.552 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -2.060 10.766 -3.910 1.00 15.00 H new ATOM 0 HE ARG A 36 -1.979 12.460 -1.515 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -2.512 12.259 -5.002 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -3.331 13.822 -5.084 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -3.000 14.489 -1.639 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -3.605 15.077 -3.191 1.00 15.00 H new ATOM 505 N PRO A 37 -0.511 8.565 0.918 1.00 15.00 N ATOM 506 CA PRO A 37 0.170 9.013 2.142 1.00 15.00 C ATOM 507 C PRO A 37 -0.079 10.499 2.414 1.00 15.00 C ATOM 508 O PRO A 37 -0.824 10.852 3.326 1.00 15.00 O ATOM 509 CB PRO A 37 1.665 8.754 1.859 1.00 15.00 C ATOM 510 CG PRO A 37 1.756 8.356 0.421 1.00 15.00 C ATOM 511 CD PRO A 37 0.402 7.849 0.019 1.00 15.00 C ATOM 0 HA PRO A 37 -0.192 8.488 3.026 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.258 9.648 2.054 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.053 7.967 2.506 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.049 9.205 -0.196 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.514 7.585 0.282 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.187 8.065 -1.027 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.324 6.769 0.144 1.00 15.00 H new ATOM 519 N SER A 38 0.554 11.355 1.603 1.00 15.00 N ATOM 520 CA SER A 38 0.316 12.806 1.608 1.00 15.00 C ATOM 521 C SER A 38 0.843 13.513 2.866 1.00 15.00 C ATOM 522 O SER A 38 1.140 14.711 2.823 1.00 15.00 O ATOM 523 CB SER A 38 -1.171 13.106 1.415 1.00 15.00 C ATOM 524 OG SER A 38 -1.648 12.535 0.208 1.00 15.00 O ATOM 0 H SER A 38 1.251 11.060 0.919 1.00 15.00 H new ATOM 0 HA SER A 38 0.885 13.208 0.770 1.00 15.00 H new ATOM 0 HB2 SER A 38 -1.738 12.712 2.258 1.00 15.00 H new ATOM 0 HB3 SER A 38 -1.330 14.184 1.400 1.00 15.00 H new ATOM 0 HG SER A 38 -2.624 12.612 0.173 1.00 15.00 H new ATOM 530 N GLY A 39 0.937 12.797 3.974 1.00 15.00 N ATOM 531 CA GLY A 39 1.437 13.385 5.195 1.00 15.00 C ATOM 532 C GLY A 39 2.021 12.347 6.123 1.00 15.00 C ATOM 533 O GLY A 39 2.953 12.680 6.881 1.00 15.00 O ATOM 534 OXT GLY A 39 1.546 11.192 6.102 1.00 15.00 O ATOM 0 H GLY A 39 0.674 11.814 4.049 1.00 15.00 H new ATOM 0 HA2 GLY A 39 2.199 14.127 4.955 1.00 15.00 H new ATOM 0 HA3 GLY A 39 0.628 13.911 5.702 1.00 15.00 H new TER 538 GLY A 39 ATOM 539 N ARG B 208 0.374 -12.203 -0.128 1.00 15.00 N ATOM 540 CA ARG B 208 -0.788 -12.970 0.364 1.00 15.00 C ATOM 541 C ARG B 208 -1.630 -12.102 1.296 1.00 15.00 C ATOM 542 O ARG B 208 -2.723 -12.487 1.707 1.00 15.00 O ATOM 543 CB ARG B 208 -0.316 -14.232 1.095 1.00 15.00 C ATOM 544 CG ARG B 208 -1.433 -15.214 1.398 1.00 15.00 C ATOM 545 CD ARG B 208 -0.932 -16.424 2.169 1.00 15.00 C ATOM 546 NE ARG B 208 -0.495 -16.081 3.520 1.00 15.00 N ATOM 547 CZ ARG B 208 -0.393 -16.961 4.515 1.00 15.00 C ATOM 548 NH1 ARG B 208 -0.720 -18.231 4.319 1.00 15.00 N1+ ATOM 549 NH2 ARG B 208 0.026 -16.573 5.712 1.00 15.00 N ATOM 0 HA ARG B 208 -1.401 -13.268 -0.487 1.00 15.00 H new ATOM 0 HB2 ARG B 208 0.440 -14.731 0.489 1.00 15.00 H new ATOM 0 HB3 ARG B 208 0.165 -13.942 2.029 1.00 15.00 H new ATOM 0 HG2 ARG B 208 -2.210 -14.713 1.975 1.00 15.00 H new ATOM 0 HG3 ARG B 208 -1.890 -15.542 0.465 1.00 15.00 H new ATOM 0 HD2 ARG B 208 -1.725 -17.170 2.225 1.00 15.00 H new ATOM 0 HD3 ARG B 208 -0.104 -16.880 1.627 1.00 15.00 H new ATOM 0 HE ARG B 208 -0.253 -15.109 3.713 1.00 15.00 H new ATOM 0 HH11 ARG B 208 -1.051 -18.537 3.404 1.00 15.00 H new ATOM 0 HH12 ARG B 208 -0.641 -18.902 5.083 1.00 15.00 H new ATOM 0 HH21 ARG B 208 0.272 -15.597 5.874 1.00 15.00 H new ATOM 0 HH22 ARG B 208 0.102 -17.251 6.470 1.00 15.00 H new ATOM 565 N ILE B 209 -1.107 -10.929 1.632 1.00 15.00 N ATOM 566 CA ILE B 209 -1.818 -9.992 2.489 1.00 15.00 C ATOM 567 C ILE B 209 -2.432 -8.890 1.649 1.00 15.00 C ATOM 568 O ILE B 209 -1.713 -8.209 0.914 1.00 15.00 O ATOM 569 CB ILE B 209 -0.872 -9.317 3.514 1.00 15.00 C ATOM 570 CG1 ILE B 209 -0.017 -10.363 4.232 1.00 15.00 C ATOM 571 CG2 ILE B 209 -1.682 -8.512 4.521 1.00 15.00 C ATOM 572 CD1 ILE B 209 0.998 -9.773 5.190 1.00 15.00 C ATOM 0 H ILE B 209 -0.191 -10.605 1.323 1.00 15.00 H new ATOM 0 HA ILE B 209 -2.581 -10.563 3.019 1.00 15.00 H new ATOM 0 HB ILE B 209 -0.205 -8.642 2.978 1.00 15.00 H new ATOM 0 HG12 ILE B 209 -0.672 -11.038 4.783 1.00 15.00 H new ATOM 0 HG13 ILE B 209 0.506 -10.963 3.488 1.00 15.00 H new ATOM 0 HG21 ILE B 209 -1.008 -8.042 5.237 1.00 15.00 H new ATOM 0 HG22 ILE B 209 -2.251 -7.743 3.999 1.00 15.00 H new ATOM 0 HG23 ILE B 209 -2.368 -9.175 5.049 1.00 15.00 H new ATOM 0 HD11 ILE B 209 1.565 -10.577 5.660 1.00 15.00 H new ATOM 0 HD12 ILE B 209 1.679 -9.121 4.643 1.00 15.00 H new ATOM 0 HD13 ILE B 209 0.482 -9.197 5.958 1.00 15.00 H new HETATM 584 N SEP B 210 -3.739 -8.707 1.721 1.00 15.00 N HETATM 585 CA SEP B 210 -4.297 -7.496 1.178 1.00 15.00 C HETATM 586 CB SEP B 210 -5.294 -7.696 0.075 1.00 15.00 C HETATM 587 OG SEP B 210 -6.561 -8.094 0.560 1.00 15.00 O HETATM 588 C SEP B 210 -4.865 -6.612 2.258 1.00 15.00 C HETATM 589 O SEP B 210 -5.600 -7.020 3.160 1.00 15.00 O HETATM 590 P SEP B 210 -7.152 -9.589 0.390 1.00 15.00 P HETATM 591 O1P SEP B 210 -6.308 -10.520 1.139 1.00 15.00 O HETATM 592 O2P SEP B 210 -8.528 -9.618 0.900 1.00 15.00 O HETATM 593 O3P SEP B 210 -7.133 -9.929 -1.036 1.00 15.00 O HETATM 0 HB3 SEP B 210 -5.399 -6.769 -0.489 1.00 15.00 H new HETATM 0 HB2 SEP B 210 -4.920 -8.450 -0.617 1.00 15.00 H new HETATM 0 HA SEP B 210 -3.449 -6.993 0.713 1.00 15.00 H new ATOM 598 N PRO B 211 -4.451 -5.379 2.135 1.00 15.00 N ATOM 599 CA PRO B 211 -4.781 -4.263 3.017 1.00 15.00 C ATOM 600 C PRO B 211 -6.198 -3.758 2.887 1.00 15.00 C ATOM 601 O PRO B 211 -6.745 -3.564 1.804 1.00 15.00 O ATOM 602 CB PRO B 211 -3.823 -3.170 2.539 1.00 15.00 C ATOM 603 CG PRO B 211 -2.808 -3.857 1.698 1.00 15.00 C ATOM 604 CD PRO B 211 -3.552 -4.978 1.064 1.00 15.00 C ATOM 0 HA PRO B 211 -4.691 -4.560 4.062 1.00 15.00 H new ATOM 0 HB2 PRO B 211 -4.353 -2.409 1.967 1.00 15.00 H new ATOM 0 HB3 PRO B 211 -3.354 -2.665 3.383 1.00 15.00 H new ATOM 0 HG2 PRO B 211 -2.390 -3.184 0.950 1.00 15.00 H new ATOM 0 HG3 PRO B 211 -1.975 -4.222 2.299 1.00 15.00 H new ATOM 0 HD2 PRO B 211 -4.093 -4.658 0.174 1.00 15.00 H new ATOM 0 HD3 PRO B 211 -2.890 -5.789 0.760 1.00 15.00 H new ATOM 612 N PRO B 212 -6.770 -3.555 4.043 1.00 15.00 N ATOM 613 CA PRO B 212 -7.962 -2.735 4.245 1.00 15.00 C ATOM 614 C PRO B 212 -7.635 -1.252 4.027 1.00 15.00 C ATOM 615 O PRO B 212 -6.609 -0.769 4.512 1.00 15.00 O ATOM 616 CB PRO B 212 -8.286 -2.993 5.719 1.00 15.00 C ATOM 617 CG PRO B 212 -6.977 -3.394 6.323 1.00 15.00 C ATOM 618 CD PRO B 212 -6.267 -4.157 5.279 1.00 15.00 C ATOM 0 HA PRO B 212 -8.779 -2.972 3.563 1.00 15.00 H new ATOM 0 HB2 PRO B 212 -8.689 -2.101 6.199 1.00 15.00 H new ATOM 0 HB3 PRO B 212 -9.032 -3.780 5.830 1.00 15.00 H new ATOM 0 HG2 PRO B 212 -6.402 -2.519 6.626 1.00 15.00 H new ATOM 0 HG3 PRO B 212 -7.128 -4.001 7.216 1.00 15.00 H new ATOM 0 HD2 PRO B 212 -5.185 -4.055 5.368 1.00 15.00 H new ATOM 0 HD3 PRO B 212 -6.493 -5.222 5.332 1.00 15.00 H new ATOM 626 N LEU B 213 -8.481 -0.521 3.304 1.00 15.00 N ATOM 627 CA LEU B 213 -8.203 0.892 3.062 1.00 15.00 C ATOM 628 C LEU B 213 -8.552 1.701 4.292 1.00 15.00 C ATOM 629 O LEU B 213 -9.623 1.555 4.879 1.00 15.00 O ATOM 630 CB LEU B 213 -8.897 1.456 1.812 1.00 15.00 C ATOM 631 CG LEU B 213 -8.698 0.622 0.557 1.00 15.00 C ATOM 632 CD1 LEU B 213 -9.520 -0.662 0.591 1.00 15.00 C ATOM 633 CD2 LEU B 213 -9.037 1.422 -0.689 1.00 15.00 C ATOM 0 H LEU B 213 -9.342 -0.872 2.885 1.00 15.00 H new ATOM 0 HA LEU B 213 -7.135 0.973 2.860 1.00 15.00 H new ATOM 0 HB2 LEU B 213 -9.965 1.542 2.011 1.00 15.00 H new ATOM 0 HB3 LEU B 213 -8.525 2.464 1.627 1.00 15.00 H new ATOM 0 HG LEU B 213 -7.644 0.347 0.524 1.00 15.00 H new ATOM 0 HD11 LEU B 213 -9.348 -1.228 -0.324 1.00 15.00 H new ATOM 0 HD12 LEU B 213 -9.221 -1.262 1.450 1.00 15.00 H new ATOM 0 HD13 LEU B 213 -10.578 -0.414 0.672 1.00 15.00 H new ATOM 0 HD21 LEU B 213 -8.886 0.801 -1.572 1.00 15.00 H new ATOM 0 HD22 LEU B 213 -10.078 1.742 -0.644 1.00 15.00 H new ATOM 0 HD23 LEU B 213 -8.391 2.298 -0.746 1.00 15.00 H new ATOM 645 N PRO B 214 -7.621 2.565 4.662 1.00 15.00 N ATOM 646 CA PRO B 214 -7.646 3.351 5.909 1.00 15.00 C ATOM 647 C PRO B 214 -8.864 4.275 6.070 1.00 15.00 C ATOM 648 O PRO B 214 -9.034 4.888 7.126 1.00 15.00 O ATOM 649 CB PRO B 214 -6.359 4.177 5.842 1.00 15.00 C ATOM 650 CG PRO B 214 -5.496 3.492 4.834 1.00 15.00 C ATOM 651 CD PRO B 214 -6.424 2.835 3.858 1.00 15.00 C ATOM 0 HA PRO B 214 -7.718 2.685 6.769 1.00 15.00 H new ATOM 0 HB2 PRO B 214 -6.568 5.205 5.546 1.00 15.00 H new ATOM 0 HB3 PRO B 214 -5.869 4.219 6.815 1.00 15.00 H new ATOM 0 HG2 PRO B 214 -4.845 4.207 4.330 1.00 15.00 H new ATOM 0 HG3 PRO B 214 -4.850 2.755 5.312 1.00 15.00 H new ATOM 0 HD2 PRO B 214 -6.646 3.486 3.012 1.00 15.00 H new ATOM 0 HD3 PRO B 214 -5.997 1.918 3.451 1.00 15.00 H new ATOM 659 N PHE B 215 -9.658 4.427 5.011 1.00 15.00 N ATOM 660 CA PHE B 215 -10.870 5.257 5.048 1.00 15.00 C ATOM 661 C PHE B 215 -11.766 4.861 6.218 1.00 15.00 C ATOM 662 O PHE B 215 -11.834 5.622 7.205 1.00 15.00 O ATOM 663 CB PHE B 215 -11.675 5.117 3.749 1.00 15.00 C ATOM 664 CG PHE B 215 -10.922 5.474 2.501 1.00 15.00 C ATOM 665 CD1 PHE B 215 -9.840 4.719 2.104 1.00 15.00 C ATOM 666 CD2 PHE B 215 -11.308 6.550 1.719 1.00 15.00 C ATOM 667 CE1 PHE B 215 -9.148 5.021 0.953 1.00 15.00 C ATOM 668 CE2 PHE B 215 -10.618 6.864 0.563 1.00 15.00 C ATOM 669 CZ PHE B 215 -9.536 6.097 0.179 1.00 15.00 C ATOM 670 OXT PHE B 215 -12.393 3.783 6.144 1.00 15.00 O ATOM 0 H PHE B 215 -9.485 3.984 4.109 1.00 15.00 H new ATOM 0 HA PHE B 215 -10.546 6.291 5.166 1.00 15.00 H new ATOM 0 HB2 PHE B 215 -12.025 4.088 3.664 1.00 15.00 H new ATOM 0 HB3 PHE B 215 -12.560 5.750 3.816 1.00 15.00 H new ATOM 0 HD1 PHE B 215 -9.530 3.877 2.705 1.00 15.00 H new ATOM 0 HD2 PHE B 215 -12.156 7.149 2.015 1.00 15.00 H new ATOM 0 HE1 PHE B 215 -8.303 4.418 0.656 1.00 15.00 H new ATOM 0 HE2 PHE B 215 -10.925 7.707 -0.038 1.00 15.00 H new ATOM 0 HZ PHE B 215 -8.995 6.338 -0.724 1.00 15.00 H new TER 680 PHE B 215