USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 LYS NZ :NH3+ -161:sc= -0.0755 (180deg=-0.562) USER MOD Single : A 21 HIS : no HE2:sc= -9.59! C(o=-9.6!,f=-4.4!) USER MOD Single : A 24 ASN : amide:sc= -1.64 K(o=-1.6,f=-10!) USER MOD Single : A 32 HIS : no HE2:sc= -6.94! C(o=-6.9!,f=-6.6!) USER MOD Single : A 33 ASN : amide:sc= 2.33 K(o=2.3,f=-0.23) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 141:sc= -1.67! (180deg=-4.69!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.458 USER MOD Single : A 37 THR OG1 : rot 152:sc= 1.27 USER MOD Single : A 38 THR OG1 : rot -13:sc= 0.86 USER MOD Single : A 45 LYS NZ :NH3+ -164:sc= -0.0812 (180deg=-0.403) USER MOD Single : B 112 GLN : amide:sc= -0.0894 X(o=-0.089,f=-0.0057) USER MOD Single : B 117 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 -11.065 -7.814 -0.420 1.00 15.00 N ATOM 2 CA PHE A 12 -12.077 -6.759 -0.172 1.00 15.00 C ATOM 3 C PHE A 12 -11.548 -5.386 -0.596 1.00 15.00 C ATOM 4 O PHE A 12 -12.226 -4.364 -0.460 1.00 15.00 O ATOM 5 CB PHE A 12 -12.474 -6.756 1.314 1.00 15.00 C ATOM 6 CG PHE A 12 -13.578 -5.794 1.659 1.00 15.00 C ATOM 7 CD1 PHE A 12 -14.860 -5.989 1.172 1.00 15.00 C ATOM 8 CD2 PHE A 12 -13.328 -4.689 2.458 1.00 15.00 C ATOM 9 CE1 PHE A 12 -15.874 -5.102 1.479 1.00 15.00 C ATOM 10 CE2 PHE A 12 -14.337 -3.798 2.767 1.00 15.00 C ATOM 11 CZ PHE A 12 -15.613 -4.005 2.276 1.00 15.00 C ATOM 0 HA PHE A 12 -12.961 -6.974 -0.772 1.00 15.00 H new ATOM 0 HB2 PHE A 12 -12.783 -7.762 1.597 1.00 15.00 H new ATOM 0 HB3 PHE A 12 -11.596 -6.512 1.912 1.00 15.00 H new ATOM 0 HD1 PHE A 12 -15.069 -6.844 0.546 1.00 15.00 H new ATOM 0 HD2 PHE A 12 -12.333 -4.523 2.843 1.00 15.00 H new ATOM 0 HE1 PHE A 12 -16.870 -5.267 1.096 1.00 15.00 H new ATOM 0 HE2 PHE A 12 -14.130 -2.941 3.391 1.00 15.00 H new ATOM 0 HZ PHE A 12 -16.404 -3.310 2.515 1.00 15.00 H new ATOM 21 N LEU A 13 -10.346 -5.366 -1.132 1.00 15.00 N ATOM 22 CA LEU A 13 -9.732 -4.123 -1.569 1.00 15.00 C ATOM 23 C LEU A 13 -9.665 -4.068 -3.089 1.00 15.00 C ATOM 24 O LEU A 13 -9.730 -5.106 -3.756 1.00 15.00 O ATOM 25 CB LEU A 13 -8.321 -3.978 -0.985 1.00 15.00 C ATOM 26 CG LEU A 13 -8.240 -3.422 0.444 1.00 15.00 C ATOM 27 CD1 LEU A 13 -8.780 -4.417 1.460 1.00 15.00 C ATOM 28 CD2 LEU A 13 -6.806 -3.040 0.783 1.00 15.00 C ATOM 0 H LEU A 13 -9.771 -6.196 -1.277 1.00 15.00 H new ATOM 0 HA LEU A 13 -10.348 -3.299 -1.208 1.00 15.00 H new ATOM 0 HB2 LEU A 13 -7.840 -4.956 -1.001 1.00 15.00 H new ATOM 0 HB3 LEU A 13 -7.743 -3.327 -1.641 1.00 15.00 H new ATOM 0 HG LEU A 13 -8.863 -2.529 0.491 1.00 15.00 H new ATOM 0 HD11 LEU A 13 -8.707 -3.991 2.461 1.00 15.00 H new ATOM 0 HD12 LEU A 13 -9.823 -4.638 1.234 1.00 15.00 H new ATOM 0 HD13 LEU A 13 -8.197 -5.337 1.414 1.00 15.00 H new ATOM 0 HD21 LEU A 13 -6.765 -2.647 1.799 1.00 15.00 H new ATOM 0 HD22 LEU A 13 -6.167 -3.920 0.708 1.00 15.00 H new ATOM 0 HD23 LEU A 13 -6.458 -2.278 0.085 1.00 15.00 H new ATOM 40 N PRO A 14 -9.548 -2.855 -3.652 1.00 15.00 N ATOM 41 CA PRO A 14 -9.292 -2.637 -5.073 1.00 15.00 C ATOM 42 C PRO A 14 -8.157 -3.425 -5.636 1.00 15.00 C ATOM 43 O PRO A 14 -7.190 -3.781 -4.966 1.00 15.00 O ATOM 44 CB PRO A 14 -8.957 -1.185 -5.148 1.00 15.00 C ATOM 45 CG PRO A 14 -9.866 -0.625 -4.177 1.00 15.00 C ATOM 46 CD PRO A 14 -9.736 -1.546 -2.986 1.00 15.00 C ATOM 0 HA PRO A 14 -10.157 -2.953 -5.656 1.00 15.00 H new ATOM 0 HB2 PRO A 14 -7.915 -0.991 -4.893 1.00 15.00 H new ATOM 0 HB3 PRO A 14 -9.122 -0.778 -6.146 1.00 15.00 H new ATOM 0 HG2 PRO A 14 -9.596 0.400 -3.921 1.00 15.00 H new ATOM 0 HG3 PRO A 14 -10.888 -0.601 -4.554 1.00 15.00 H new ATOM 0 HD2 PRO A 14 -8.889 -1.282 -2.352 1.00 15.00 H new ATOM 0 HD3 PRO A 14 -10.624 -1.530 -2.355 1.00 15.00 H new ATOM 54 N LYS A 15 -8.330 -3.673 -6.889 1.00 15.00 N ATOM 55 CA LYS A 15 -7.451 -4.553 -7.647 1.00 15.00 C ATOM 56 C LYS A 15 -6.005 -4.073 -7.575 1.00 15.00 C ATOM 57 O LYS A 15 -5.716 -2.890 -7.754 1.00 15.00 O ATOM 58 CB LYS A 15 -7.891 -4.645 -9.107 1.00 15.00 C ATOM 59 CG LYS A 15 -7.807 -3.333 -9.864 1.00 15.00 C ATOM 60 CD LYS A 15 -7.980 -3.557 -11.351 1.00 15.00 C ATOM 61 CE LYS A 15 -8.109 -2.245 -12.109 1.00 15.00 C ATOM 62 NZ LYS A 15 -9.252 -1.431 -11.617 1.00 15.00 N1+ ATOM 0 H LYS A 15 -9.090 -3.274 -7.440 1.00 15.00 H new ATOM 0 HA LYS A 15 -7.516 -5.544 -7.199 1.00 15.00 H new ATOM 0 HB2 LYS A 15 -7.273 -5.385 -9.615 1.00 15.00 H new ATOM 0 HB3 LYS A 15 -8.918 -5.008 -9.143 1.00 15.00 H new ATOM 0 HG2 LYS A 15 -8.576 -2.650 -9.503 1.00 15.00 H new ATOM 0 HG3 LYS A 15 -6.844 -2.859 -9.673 1.00 15.00 H new ATOM 0 HD2 LYS A 15 -7.127 -4.117 -11.736 1.00 15.00 H new ATOM 0 HD3 LYS A 15 -8.867 -4.166 -11.526 1.00 15.00 H new ATOM 0 HE2 LYS A 15 -7.186 -1.674 -12.007 1.00 15.00 H new ATOM 0 HE3 LYS A 15 -8.240 -2.451 -13.171 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 -9.510 -0.724 -12.335 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 -10.066 -2.051 -11.434 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 -8.980 -0.947 -10.737 1.00 15.00 H new ATOM 76 N GLY A 16 -5.108 -5.005 -7.319 1.00 15.00 N ATOM 77 CA GLY A 16 -3.694 -4.689 -7.216 1.00 15.00 C ATOM 78 C GLY A 16 -3.322 -3.971 -5.929 1.00 15.00 C ATOM 79 O GLY A 16 -2.156 -3.639 -5.726 1.00 15.00 O ATOM 0 H GLY A 16 -5.332 -5.990 -7.178 1.00 15.00 H new ATOM 0 HA2 GLY A 16 -3.118 -5.612 -7.287 1.00 15.00 H new ATOM 0 HA3 GLY A 16 -3.406 -4.068 -8.065 1.00 15.00 H new ATOM 83 N TRP A 17 -4.292 -3.735 -5.055 1.00 15.00 N ATOM 84 CA TRP A 17 -4.015 -3.089 -3.777 1.00 15.00 C ATOM 85 C TRP A 17 -3.687 -4.129 -2.724 1.00 15.00 C ATOM 86 O TRP A 17 -4.525 -4.952 -2.350 1.00 15.00 O ATOM 87 CB TRP A 17 -5.193 -2.229 -3.319 1.00 15.00 C ATOM 88 CG TRP A 17 -5.307 -0.932 -4.058 1.00 15.00 C ATOM 89 CD1 TRP A 17 -5.795 -0.741 -5.319 1.00 15.00 C ATOM 90 CD2 TRP A 17 -4.921 0.360 -3.575 1.00 15.00 C ATOM 91 NE1 TRP A 17 -5.760 0.591 -5.639 1.00 15.00 N ATOM 92 CE2 TRP A 17 -5.216 1.287 -4.590 1.00 15.00 C ATOM 93 CE3 TRP A 17 -4.356 0.822 -2.381 1.00 15.00 C ATOM 94 CZ2 TRP A 17 -4.968 2.652 -4.449 1.00 15.00 C ATOM 95 CZ3 TRP A 17 -4.107 2.175 -2.243 1.00 15.00 C ATOM 96 CH2 TRP A 17 -4.412 3.077 -3.270 1.00 15.00 C ATOM 0 H TRP A 17 -5.271 -3.979 -5.205 1.00 15.00 H new ATOM 0 HA TRP A 17 -3.155 -2.434 -3.913 1.00 15.00 H new ATOM 0 HB2 TRP A 17 -6.117 -2.794 -3.447 1.00 15.00 H new ATOM 0 HB3 TRP A 17 -5.090 -2.023 -2.254 1.00 15.00 H new ATOM 0 HD1 TRP A 17 -6.156 -1.525 -5.969 1.00 15.00 H new ATOM 0 HE1 TRP A 17 -6.086 0.999 -6.515 1.00 15.00 H new ATOM 0 HE3 TRP A 17 -4.119 0.135 -1.582 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 -5.205 3.349 -5.239 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -3.669 2.543 -1.327 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -4.205 4.128 -3.131 1.00 15.00 H new ATOM 107 N GLU A 18 -2.454 -4.089 -2.258 1.00 15.00 N ATOM 108 CA GLU A 18 -1.966 -5.082 -1.328 1.00 15.00 C ATOM 109 C GLU A 18 -1.664 -4.490 0.029 1.00 15.00 C ATOM 110 O GLU A 18 -1.249 -3.340 0.146 1.00 15.00 O ATOM 111 CB GLU A 18 -0.714 -5.745 -1.877 1.00 15.00 C ATOM 112 CG GLU A 18 -0.996 -7.016 -2.647 1.00 15.00 C ATOM 113 CD GLU A 18 -1.476 -8.159 -1.762 1.00 15.00 C ATOM 114 OE1 GLU A 18 -2.087 -7.896 -0.703 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 -1.230 -9.332 -2.120 1.00 15.00 O ATOM 0 H GLU A 18 -1.771 -3.375 -2.511 1.00 15.00 H new ATOM 0 HA GLU A 18 -2.757 -5.822 -1.205 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.195 -5.042 -2.529 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.040 -5.971 -1.051 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -1.750 -6.813 -3.408 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.091 -7.325 -3.170 1.00 15.00 H new ATOM 122 N VAL A 19 -1.823 -5.322 1.034 1.00 15.00 N ATOM 123 CA VAL A 19 -1.579 -4.936 2.414 1.00 15.00 C ATOM 124 C VAL A 19 -0.457 -5.784 2.989 1.00 15.00 C ATOM 125 O VAL A 19 -0.613 -6.995 3.149 1.00 15.00 O ATOM 126 CB VAL A 19 -2.830 -5.134 3.298 1.00 15.00 C ATOM 127 CG1 VAL A 19 -2.642 -4.471 4.655 1.00 15.00 C ATOM 128 CG2 VAL A 19 -4.078 -4.616 2.605 1.00 15.00 C ATOM 0 H VAL A 19 -2.126 -6.289 0.921 1.00 15.00 H new ATOM 0 HA VAL A 19 -1.313 -3.879 2.412 1.00 15.00 H new ATOM 0 HB VAL A 19 -2.962 -6.204 3.460 1.00 15.00 H new ATOM 0 HG11 VAL A 19 -3.535 -4.623 5.261 1.00 15.00 H new ATOM 0 HG12 VAL A 19 -1.782 -4.912 5.159 1.00 15.00 H new ATOM 0 HG13 VAL A 19 -2.474 -3.403 4.518 1.00 15.00 H new ATOM 0 HG21 VAL A 19 -4.943 -4.769 3.251 1.00 15.00 H new ATOM 0 HG22 VAL A 19 -3.964 -3.552 2.397 1.00 15.00 H new ATOM 0 HG23 VAL A 19 -4.225 -5.155 1.669 1.00 15.00 H new ATOM 138 N ARG A 20 0.673 -5.165 3.279 1.00 15.00 N ATOM 139 CA ARG A 20 1.784 -5.886 3.875 1.00 15.00 C ATOM 140 C ARG A 20 2.279 -5.156 5.118 1.00 15.00 C ATOM 141 O ARG A 20 2.364 -3.936 5.128 1.00 15.00 O ATOM 142 CB ARG A 20 2.938 -6.036 2.878 1.00 15.00 C ATOM 143 CG ARG A 20 4.013 -6.994 3.372 1.00 15.00 C ATOM 144 CD ARG A 20 5.350 -6.737 2.710 1.00 15.00 C ATOM 145 NE ARG A 20 5.321 -6.994 1.269 1.00 15.00 N ATOM 146 CZ ARG A 20 6.264 -7.682 0.623 1.00 15.00 C ATOM 147 NH1 ARG A 20 7.322 -8.141 1.278 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 6.167 -7.898 -0.684 1.00 15.00 N ATOM 0 H ARG A 20 0.846 -4.173 3.114 1.00 15.00 H new ATOM 0 HA ARG A 20 1.430 -6.879 4.153 1.00 15.00 H new ATOM 0 HB2 ARG A 20 2.547 -6.393 1.925 1.00 15.00 H new ATOM 0 HB3 ARG A 20 3.384 -5.059 2.693 1.00 15.00 H new ATOM 0 HG2 ARG A 20 4.118 -6.895 4.452 1.00 15.00 H new ATOM 0 HG3 ARG A 20 3.702 -8.020 3.175 1.00 15.00 H new ATOM 0 HD2 ARG A 20 5.646 -5.703 2.885 1.00 15.00 H new ATOM 0 HD3 ARG A 20 6.108 -7.368 3.173 1.00 15.00 H new ATOM 0 HE ARG A 20 4.537 -6.627 0.729 1.00 15.00 H new ATOM 0 HH11 ARG A 20 7.417 -7.968 2.279 1.00 15.00 H new ATOM 0 HH12 ARG A 20 8.041 -8.667 0.781 1.00 15.00 H new ATOM 0 HH21 ARG A 20 5.366 -7.537 -1.203 1.00 15.00 H new ATOM 0 HH22 ARG A 20 6.893 -8.425 -1.169 1.00 15.00 H new ATOM 162 N HIS A 21 2.623 -5.905 6.151 1.00 15.00 N ATOM 163 CA HIS A 21 3.194 -5.331 7.366 1.00 15.00 C ATOM 164 C HIS A 21 4.713 -5.283 7.236 1.00 15.00 C ATOM 165 O HIS A 21 5.371 -6.322 7.137 1.00 15.00 O ATOM 166 CB HIS A 21 2.832 -6.175 8.596 1.00 15.00 C ATOM 167 CG HIS A 21 1.833 -5.586 9.567 1.00 15.00 C ATOM 168 ND1 HIS A 21 1.341 -6.329 10.616 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.252 -4.351 9.698 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.517 -5.600 11.335 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.441 -4.403 10.805 1.00 15.00 N ATOM 0 H HIS A 21 2.518 -6.919 6.176 1.00 15.00 H new ATOM 0 HA HIS A 21 2.788 -4.328 7.494 1.00 15.00 H new ATOM 0 HB2 HIS A 21 2.441 -7.131 8.247 1.00 15.00 H new ATOM 0 HB3 HIS A 21 3.751 -6.387 9.143 1.00 15.00 H new ATOM 0 HD1 HIS A 21 1.581 -7.302 10.807 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.404 -3.498 9.053 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.011 -5.932 12.217 1.00 15.00 H new ATOM 180 N ALA A 22 5.259 -4.079 7.208 1.00 15.00 N ATOM 181 CA ALA A 22 6.699 -3.886 7.176 1.00 15.00 C ATOM 182 C ALA A 22 7.298 -4.300 8.519 1.00 15.00 C ATOM 183 O ALA A 22 6.566 -4.438 9.501 1.00 15.00 O ATOM 184 CB ALA A 22 7.020 -2.431 6.854 1.00 15.00 C ATOM 0 H ALA A 22 4.721 -3.213 7.207 1.00 15.00 H new ATOM 0 HA ALA A 22 7.138 -4.508 6.396 1.00 15.00 H new ATOM 0 HB1 ALA A 22 8.101 -2.293 6.832 1.00 15.00 H new ATOM 0 HB2 ALA A 22 6.601 -2.173 5.881 1.00 15.00 H new ATOM 0 HB3 ALA A 22 6.588 -1.785 7.618 1.00 15.00 H new ATOM 190 N PRO A 23 8.626 -4.516 8.591 1.00 15.00 N ATOM 191 CA PRO A 23 9.297 -4.953 9.828 1.00 15.00 C ATOM 192 C PRO A 23 9.083 -4.003 11.010 1.00 15.00 C ATOM 193 O PRO A 23 9.388 -4.341 12.154 1.00 15.00 O ATOM 194 CB PRO A 23 10.780 -4.984 9.446 1.00 15.00 C ATOM 195 CG PRO A 23 10.794 -5.117 7.962 1.00 15.00 C ATOM 196 CD PRO A 23 9.579 -4.380 7.473 1.00 15.00 C ATOM 0 HA PRO A 23 8.899 -5.910 10.166 1.00 15.00 H new ATOM 0 HB2 PRO A 23 11.289 -4.074 9.765 1.00 15.00 H new ATOM 0 HB3 PRO A 23 11.293 -5.820 9.922 1.00 15.00 H new ATOM 0 HG2 PRO A 23 11.705 -4.692 7.540 1.00 15.00 H new ATOM 0 HG3 PRO A 23 10.762 -6.165 7.663 1.00 15.00 H new ATOM 0 HD2 PRO A 23 9.802 -3.335 7.259 1.00 15.00 H new ATOM 0 HD3 PRO A 23 9.186 -4.816 6.555 1.00 15.00 H new ATOM 204 N ASN A 24 8.575 -2.809 10.729 1.00 15.00 N ATOM 205 CA ASN A 24 8.338 -1.817 11.762 1.00 15.00 C ATOM 206 C ASN A 24 7.035 -2.118 12.484 1.00 15.00 C ATOM 207 O ASN A 24 6.786 -1.623 13.582 1.00 15.00 O ATOM 208 CB ASN A 24 8.324 -0.396 11.178 1.00 15.00 C ATOM 209 CG ASN A 24 7.143 -0.127 10.262 1.00 15.00 C ATOM 210 OD1 ASN A 24 6.575 -1.039 9.661 1.00 15.00 O ATOM 211 ND2 ASN A 24 6.782 1.139 10.132 1.00 15.00 N ATOM 0 H ASN A 24 8.319 -2.507 9.789 1.00 15.00 H new ATOM 0 HA ASN A 24 9.157 -1.868 12.480 1.00 15.00 H new ATOM 0 HB2 ASN A 24 8.310 0.324 11.996 1.00 15.00 H new ATOM 0 HB3 ASN A 24 9.248 -0.231 10.624 1.00 15.00 H new ATOM 0 HD21 ASN A 24 6.008 1.388 9.516 1.00 15.00 H new ATOM 0 HD22 ASN A 24 7.278 1.866 10.647 1.00 15.00 H new ATOM 218 N GLY A 25 6.200 -2.930 11.846 1.00 15.00 N ATOM 219 CA GLY A 25 4.933 -3.291 12.430 1.00 15.00 C ATOM 220 C GLY A 25 3.762 -2.566 11.793 1.00 15.00 C ATOM 221 O GLY A 25 2.642 -2.608 12.304 1.00 15.00 O ATOM 0 H GLY A 25 6.384 -3.343 10.932 1.00 15.00 H new ATOM 0 HA2 GLY A 25 4.786 -4.366 12.330 1.00 15.00 H new ATOM 0 HA3 GLY A 25 4.954 -3.070 13.497 1.00 15.00 H new ATOM 225 N ARG A 26 4.018 -1.899 10.677 1.00 15.00 N ATOM 226 CA ARG A 26 2.980 -1.162 9.969 1.00 15.00 C ATOM 227 C ARG A 26 2.648 -1.811 8.632 1.00 15.00 C ATOM 228 O ARG A 26 3.533 -2.254 7.913 1.00 15.00 O ATOM 229 CB ARG A 26 3.423 0.285 9.713 1.00 15.00 C ATOM 230 CG ARG A 26 3.173 1.235 10.874 1.00 15.00 C ATOM 231 CD ARG A 26 1.683 1.402 11.137 1.00 15.00 C ATOM 232 NE ARG A 26 0.927 1.621 9.898 1.00 15.00 N ATOM 233 CZ ARG A 26 -0.386 1.859 9.854 1.00 15.00 C ATOM 234 NH1 ARG A 26 -1.070 2.063 10.973 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 -1.011 1.924 8.683 1.00 15.00 N ATOM 0 H ARG A 26 4.939 -1.853 10.241 1.00 15.00 H new ATOM 0 HA ARG A 26 2.093 -1.174 10.602 1.00 15.00 H new ATOM 0 HB2 ARG A 26 4.488 0.290 9.479 1.00 15.00 H new ATOM 0 HB3 ARG A 26 2.901 0.661 8.833 1.00 15.00 H new ATOM 0 HG2 ARG A 26 3.663 0.855 11.770 1.00 15.00 H new ATOM 0 HG3 ARG A 26 3.618 2.206 10.655 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.302 0.514 11.642 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.526 2.244 11.811 1.00 15.00 H new ATOM 0 HE ARG A 26 1.437 1.589 9.015 1.00 15.00 H new ATOM 0 HH11 ARG A 26 -0.593 2.039 11.874 1.00 15.00 H new ATOM 0 HH12 ARG A 26 -2.073 2.244 10.932 1.00 15.00 H new ATOM 0 HH21 ARG A 26 -0.488 1.792 7.818 1.00 15.00 H new ATOM 0 HH22 ARG A 26 -2.014 2.106 8.650 1.00 15.00 H new ATOM 249 N PRO A 27 1.361 -1.820 8.262 1.00 15.00 N ATOM 250 CA PRO A 27 0.931 -2.235 6.936 1.00 15.00 C ATOM 251 C PRO A 27 0.919 -1.068 5.961 1.00 15.00 C ATOM 252 O PRO A 27 0.265 -0.043 6.173 1.00 15.00 O ATOM 253 CB PRO A 27 -0.510 -2.682 7.176 1.00 15.00 C ATOM 254 CG PRO A 27 -0.978 -1.773 8.259 1.00 15.00 C ATOM 255 CD PRO A 27 0.219 -1.588 9.152 1.00 15.00 C ATOM 0 HA PRO A 27 1.586 -2.994 6.509 1.00 15.00 H new ATOM 0 HB2 PRO A 27 -1.117 -2.581 6.276 1.00 15.00 H new ATOM 0 HB3 PRO A 27 -0.561 -3.728 7.479 1.00 15.00 H new ATOM 0 HG2 PRO A 27 -1.321 -0.820 7.855 1.00 15.00 H new ATOM 0 HG3 PRO A 27 -1.815 -2.207 8.805 1.00 15.00 H new ATOM 0 HD2 PRO A 27 0.245 -0.587 9.583 1.00 15.00 H new ATOM 0 HD3 PRO A 27 0.210 -2.293 9.983 1.00 15.00 H new ATOM 263 N PHE A 28 1.709 -1.225 4.924 1.00 15.00 N ATOM 264 CA PHE A 28 1.776 -0.266 3.853 1.00 15.00 C ATOM 265 C PHE A 28 1.047 -0.839 2.651 1.00 15.00 C ATOM 266 O PHE A 28 1.353 -1.943 2.187 1.00 15.00 O ATOM 267 CB PHE A 28 3.241 0.109 3.534 1.00 15.00 C ATOM 268 CG PHE A 28 4.164 -1.044 3.188 1.00 15.00 C ATOM 269 CD1 PHE A 28 4.341 -2.109 4.059 1.00 15.00 C ATOM 270 CD2 PHE A 28 4.878 -1.043 1.997 1.00 15.00 C ATOM 271 CE1 PHE A 28 5.197 -3.148 3.748 1.00 15.00 C ATOM 272 CE2 PHE A 28 5.733 -2.084 1.685 1.00 15.00 C ATOM 273 CZ PHE A 28 5.893 -3.135 2.561 1.00 15.00 C ATOM 0 H PHE A 28 2.326 -2.028 4.802 1.00 15.00 H new ATOM 0 HA PHE A 28 1.288 0.663 4.148 1.00 15.00 H new ATOM 0 HB2 PHE A 28 3.242 0.811 2.700 1.00 15.00 H new ATOM 0 HB3 PHE A 28 3.656 0.635 4.394 1.00 15.00 H new ATOM 0 HD1 PHE A 28 3.802 -2.126 4.994 1.00 15.00 H new ATOM 0 HD2 PHE A 28 4.764 -0.220 1.307 1.00 15.00 H new ATOM 0 HE1 PHE A 28 5.320 -3.971 4.437 1.00 15.00 H new ATOM 0 HE2 PHE A 28 6.277 -2.073 0.752 1.00 15.00 H new ATOM 0 HZ PHE A 28 6.563 -3.946 2.317 1.00 15.00 H new ATOM 283 N PHE A 29 0.056 -0.104 2.181 1.00 15.00 N ATOM 284 CA PHE A 29 -0.805 -0.572 1.116 1.00 15.00 C ATOM 285 C PHE A 29 -0.220 -0.165 -0.218 1.00 15.00 C ATOM 286 O PHE A 29 -0.043 1.024 -0.504 1.00 15.00 O ATOM 287 CB PHE A 29 -2.225 -0.005 1.256 1.00 15.00 C ATOM 288 CG PHE A 29 -2.915 -0.345 2.553 1.00 15.00 C ATOM 289 CD1 PHE A 29 -2.430 0.120 3.764 1.00 15.00 C ATOM 290 CD2 PHE A 29 -4.055 -1.133 2.556 1.00 15.00 C ATOM 291 CE1 PHE A 29 -3.064 -0.194 4.950 1.00 15.00 C ATOM 292 CE2 PHE A 29 -4.694 -1.449 3.741 1.00 15.00 C ATOM 293 CZ PHE A 29 -4.197 -0.979 4.938 1.00 15.00 C ATOM 0 H PHE A 29 -0.172 0.828 2.526 1.00 15.00 H new ATOM 0 HA PHE A 29 -0.869 -1.658 1.178 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.180 1.080 1.158 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.832 -0.375 0.430 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -1.544 0.737 3.781 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.449 -1.505 1.622 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -2.672 0.175 5.886 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -5.582 -2.064 3.729 1.00 15.00 H new ATOM 0 HZ PHE A 29 -4.694 -1.225 5.864 1.00 15.00 H new ATOM 303 N ILE A 30 0.095 -1.157 -1.022 1.00 15.00 N ATOM 304 CA ILE A 30 0.739 -0.917 -2.290 1.00 15.00 C ATOM 305 C ILE A 30 -0.245 -1.036 -3.428 1.00 15.00 C ATOM 306 O ILE A 30 -1.023 -1.986 -3.495 1.00 15.00 O ATOM 307 CB ILE A 30 1.886 -1.910 -2.551 1.00 15.00 C ATOM 308 CG1 ILE A 30 2.779 -2.026 -1.330 1.00 15.00 C ATOM 309 CG2 ILE A 30 2.709 -1.449 -3.746 1.00 15.00 C ATOM 310 CD1 ILE A 30 3.746 -3.189 -1.382 1.00 15.00 C ATOM 0 H ILE A 30 -0.086 -2.140 -0.817 1.00 15.00 H new ATOM 0 HA ILE A 30 1.141 0.095 -2.239 1.00 15.00 H new ATOM 0 HB ILE A 30 1.455 -2.888 -2.764 1.00 15.00 H new ATOM 0 HG12 ILE A 30 3.345 -1.101 -1.217 1.00 15.00 H new ATOM 0 HG13 ILE A 30 2.153 -2.127 -0.443 1.00 15.00 H new ATOM 0 HG21 ILE A 30 3.519 -2.156 -3.925 1.00 15.00 H new ATOM 0 HG22 ILE A 30 2.071 -1.397 -4.629 1.00 15.00 H new ATOM 0 HG23 ILE A 30 3.127 -0.463 -3.541 1.00 15.00 H new ATOM 0 HD11 ILE A 30 4.348 -3.203 -0.473 1.00 15.00 H new ATOM 0 HD12 ILE A 30 3.189 -4.122 -1.462 1.00 15.00 H new ATOM 0 HD13 ILE A 30 4.399 -3.081 -2.248 1.00 15.00 H new ATOM 322 N ASP A 31 -0.188 -0.076 -4.318 1.00 15.00 N ATOM 323 CA ASP A 31 -0.898 -0.160 -5.580 1.00 15.00 C ATOM 324 C ASP A 31 0.020 -0.817 -6.591 1.00 15.00 C ATOM 325 O ASP A 31 1.044 -0.254 -6.979 1.00 15.00 O ATOM 326 CB ASP A 31 -1.338 1.219 -6.077 1.00 15.00 C ATOM 327 CG ASP A 31 -1.796 1.194 -7.526 1.00 15.00 C ATOM 328 OD1 ASP A 31 -2.934 0.755 -7.795 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.008 1.603 -8.404 1.00 15.00 O1- ATOM 0 H ASP A 31 0.348 0.783 -4.194 1.00 15.00 H new ATOM 0 HA ASP A 31 -1.805 -0.750 -5.443 1.00 15.00 H new ATOM 0 HB2 ASP A 31 -2.149 1.587 -5.449 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.511 1.921 -5.972 1.00 15.00 H new ATOM 334 N HIS A 32 -0.316 -2.035 -6.965 1.00 15.00 N ATOM 335 CA HIS A 32 0.536 -2.832 -7.834 1.00 15.00 C ATOM 336 C HIS A 32 0.198 -2.579 -9.301 1.00 15.00 C ATOM 337 O HIS A 32 0.738 -3.232 -10.189 1.00 15.00 O ATOM 338 CB HIS A 32 0.402 -4.328 -7.480 1.00 15.00 C ATOM 339 CG HIS A 32 0.956 -4.685 -6.119 1.00 15.00 C ATOM 340 ND1 HIS A 32 1.659 -5.845 -5.849 1.00 15.00 N ATOM 341 CD2 HIS A 32 0.901 -4.018 -4.942 1.00 15.00 C ATOM 342 CE1 HIS A 32 2.004 -5.856 -4.566 1.00 15.00 C ATOM 343 NE2 HIS A 32 1.553 -4.765 -4.003 1.00 15.00 N ATOM 0 H HIS A 32 -1.178 -2.500 -6.680 1.00 15.00 H new ATOM 0 HA HIS A 32 1.573 -2.535 -7.678 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.651 -4.608 -7.518 1.00 15.00 H new ATOM 0 HB3 HIS A 32 0.917 -4.919 -8.238 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.878 -6.575 -6.527 1.00 15.00 H new ATOM 0 HD2 HIS A 32 0.425 -3.063 -4.775 1.00 15.00 H new ATOM 0 HE1 HIS A 32 2.563 -6.636 -4.071 1.00 15.00 H new ATOM 352 N ASN A 33 -0.684 -1.610 -9.547 1.00 15.00 N ATOM 353 CA ASN A 33 -1.083 -1.261 -10.910 1.00 15.00 C ATOM 354 C ASN A 33 -0.171 -0.182 -11.483 1.00 15.00 C ATOM 355 O ASN A 33 0.504 -0.392 -12.490 1.00 15.00 O ATOM 356 CB ASN A 33 -2.531 -0.758 -10.954 1.00 15.00 C ATOM 357 CG ASN A 33 -3.516 -1.707 -10.302 1.00 15.00 C ATOM 358 OD1 ASN A 33 -4.005 -2.650 -10.928 1.00 15.00 O ATOM 359 ND2 ASN A 33 -3.836 -1.441 -9.050 1.00 15.00 N ATOM 0 H ASN A 33 -1.135 -1.054 -8.821 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.000 -2.167 -11.510 1.00 15.00 H new ATOM 0 HB2 ASN A 33 -2.587 0.210 -10.457 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -2.822 -0.601 -11.993 1.00 15.00 H new ATOM 0 HD21 ASN A 33 -4.513 -2.027 -8.561 1.00 15.00 H new ATOM 0 HD22 ASN A 33 -3.406 -0.650 -8.571 1.00 15.00 H new ATOM 366 N THR A 34 -0.160 0.975 -10.831 1.00 15.00 N ATOM 367 CA THR A 34 0.599 2.123 -11.306 1.00 15.00 C ATOM 368 C THR A 34 1.827 2.349 -10.425 1.00 15.00 C ATOM 369 O THR A 34 2.702 3.161 -10.735 1.00 15.00 O ATOM 370 CB THR A 34 -0.293 3.382 -11.310 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.525 3.093 -11.981 1.00 15.00 O ATOM 372 CG2 THR A 34 0.388 4.548 -12.006 1.00 15.00 C ATOM 0 H THR A 34 -0.673 1.142 -9.965 1.00 15.00 H new ATOM 0 HA THR A 34 0.934 1.925 -12.324 1.00 15.00 H new ATOM 0 HB THR A 34 -0.480 3.663 -10.273 1.00 15.00 H new ATOM 0 HG1 THR A 34 -2.092 3.892 -11.982 1.00 15.00 H new ATOM 0 HG21 THR A 34 -0.270 5.417 -11.989 1.00 15.00 H new ATOM 0 HG22 THR A 34 1.318 4.787 -11.490 1.00 15.00 H new ATOM 0 HG23 THR A 34 0.606 4.278 -13.039 1.00 15.00 H new ATOM 380 N LYS A 35 1.872 1.602 -9.327 1.00 15.00 N ATOM 381 CA LYS A 35 2.964 1.657 -8.362 1.00 15.00 C ATOM 382 C LYS A 35 2.900 2.952 -7.558 1.00 15.00 C ATOM 383 O LYS A 35 3.532 3.954 -7.896 1.00 15.00 O ATOM 384 CB LYS A 35 4.334 1.472 -9.046 1.00 15.00 C ATOM 385 CG LYS A 35 5.486 1.118 -8.104 1.00 15.00 C ATOM 386 CD LYS A 35 6.083 2.335 -7.404 1.00 15.00 C ATOM 387 CE LYS A 35 6.906 3.205 -8.352 1.00 15.00 C ATOM 388 NZ LYS A 35 6.061 3.972 -9.313 1.00 15.00 N1+ ATOM 0 H LYS A 35 1.143 0.933 -9.079 1.00 15.00 H new ATOM 0 HA LYS A 35 2.847 0.826 -7.667 1.00 15.00 H new ATOM 0 HB2 LYS A 35 4.245 0.687 -9.797 1.00 15.00 H new ATOM 0 HB3 LYS A 35 4.586 2.391 -9.574 1.00 15.00 H new ATOM 0 HG2 LYS A 35 5.130 0.413 -7.353 1.00 15.00 H new ATOM 0 HG3 LYS A 35 6.268 0.612 -8.670 1.00 15.00 H new ATOM 0 HD2 LYS A 35 5.280 2.932 -6.971 1.00 15.00 H new ATOM 0 HD3 LYS A 35 6.714 2.004 -6.579 1.00 15.00 H new ATOM 0 HE2 LYS A 35 7.508 3.902 -7.768 1.00 15.00 H new ATOM 0 HE3 LYS A 35 7.599 2.574 -8.908 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 6.459 4.924 -9.442 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 6.041 3.478 -10.228 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 5.093 4.049 -8.940 1.00 15.00 H new ATOM 402 N THR A 36 2.066 2.927 -6.532 1.00 15.00 N ATOM 403 CA THR A 36 1.959 4.014 -5.571 1.00 15.00 C ATOM 404 C THR A 36 1.753 3.419 -4.185 1.00 15.00 C ATOM 405 O THR A 36 1.203 2.328 -4.062 1.00 15.00 O ATOM 406 CB THR A 36 0.802 4.980 -5.909 1.00 15.00 C ATOM 407 OG1 THR A 36 -0.364 4.242 -6.292 1.00 15.00 O ATOM 408 CG2 THR A 36 1.187 5.942 -7.024 1.00 15.00 C ATOM 0 H THR A 36 1.439 2.146 -6.340 1.00 15.00 H new ATOM 0 HA THR A 36 2.880 4.596 -5.606 1.00 15.00 H new ATOM 0 HB THR A 36 0.587 5.563 -5.014 1.00 15.00 H new ATOM 0 HG1 THR A 36 -1.091 4.865 -6.502 1.00 15.00 H new ATOM 0 HG21 THR A 36 0.350 6.607 -7.236 1.00 15.00 H new ATOM 0 HG22 THR A 36 2.049 6.532 -6.714 1.00 15.00 H new ATOM 0 HG23 THR A 36 1.438 5.377 -7.922 1.00 15.00 H new ATOM 416 N THR A 37 2.214 4.097 -3.149 1.00 15.00 N ATOM 417 CA THR A 37 2.169 3.531 -1.812 1.00 15.00 C ATOM 418 C THR A 37 1.570 4.496 -0.793 1.00 15.00 C ATOM 419 O THR A 37 1.845 5.699 -0.814 1.00 15.00 O ATOM 420 CB THR A 37 3.574 3.110 -1.371 1.00 15.00 C ATOM 421 OG1 THR A 37 4.527 4.099 -1.786 1.00 15.00 O ATOM 422 CG2 THR A 37 3.942 1.757 -1.961 1.00 15.00 C ATOM 0 H THR A 37 2.620 5.031 -3.206 1.00 15.00 H new ATOM 0 HA THR A 37 1.519 2.657 -1.853 1.00 15.00 H new ATOM 0 HB THR A 37 3.587 3.026 -0.284 1.00 15.00 H new ATOM 0 HG1 THR A 37 5.288 4.099 -1.169 1.00 15.00 H new ATOM 0 HG21 THR A 37 4.944 1.478 -1.635 1.00 15.00 H new ATOM 0 HG22 THR A 37 3.228 1.006 -1.623 1.00 15.00 H new ATOM 0 HG23 THR A 37 3.918 1.816 -3.049 1.00 15.00 H new ATOM 430 N THR A 38 0.734 3.957 0.088 1.00 15.00 N ATOM 431 CA THR A 38 0.097 4.741 1.133 1.00 15.00 C ATOM 432 C THR A 38 -0.158 3.843 2.356 1.00 15.00 C ATOM 433 O THR A 38 -0.385 2.649 2.206 1.00 15.00 O ATOM 434 CB THR A 38 -1.225 5.356 0.601 1.00 15.00 C ATOM 435 OG1 THR A 38 -1.704 6.382 1.477 1.00 15.00 O ATOM 436 CG2 THR A 38 -2.306 4.296 0.421 1.00 15.00 C ATOM 0 H THR A 38 0.482 2.969 0.096 1.00 15.00 H new ATOM 0 HA THR A 38 0.750 5.560 1.434 1.00 15.00 H new ATOM 0 HB THR A 38 -1.002 5.792 -0.373 1.00 15.00 H new ATOM 0 HG1 THR A 38 -1.217 6.340 2.327 1.00 15.00 H new ATOM 0 HG21 THR A 38 -3.216 4.765 0.047 1.00 15.00 H new ATOM 0 HG22 THR A 38 -1.965 3.546 -0.292 1.00 15.00 H new ATOM 0 HG23 THR A 38 -2.511 3.819 1.379 1.00 15.00 H new ATOM 444 N TRP A 39 -0.087 4.397 3.563 1.00 15.00 N ATOM 445 CA TRP A 39 -0.302 3.600 4.775 1.00 15.00 C ATOM 446 C TRP A 39 -1.766 3.584 5.136 1.00 15.00 C ATOM 447 O TRP A 39 -2.260 2.669 5.786 1.00 15.00 O ATOM 448 CB TRP A 39 0.442 4.182 5.971 1.00 15.00 C ATOM 449 CG TRP A 39 1.863 4.519 5.710 1.00 15.00 C ATOM 450 CD1 TRP A 39 2.341 5.702 5.239 1.00 15.00 C ATOM 451 CD2 TRP A 39 2.991 3.675 5.933 1.00 15.00 C ATOM 452 NE1 TRP A 39 3.712 5.644 5.144 1.00 15.00 N ATOM 453 CE2 TRP A 39 4.135 4.406 5.571 1.00 15.00 C ATOM 454 CE3 TRP A 39 3.141 2.370 6.402 1.00 15.00 C ATOM 455 CZ2 TRP A 39 5.418 3.869 5.671 1.00 15.00 C ATOM 456 CZ3 TRP A 39 4.409 1.839 6.503 1.00 15.00 C ATOM 457 CH2 TRP A 39 5.533 2.584 6.142 1.00 15.00 C ATOM 0 H TRP A 39 0.115 5.383 3.731 1.00 15.00 H new ATOM 0 HA TRP A 39 0.066 2.597 4.558 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.076 5.082 6.302 1.00 15.00 H new ATOM 0 HB3 TRP A 39 0.397 3.468 6.793 1.00 15.00 H new ATOM 0 HD1 TRP A 39 1.736 6.558 4.979 1.00 15.00 H new ATOM 0 HE1 TRP A 39 4.316 6.396 4.812 1.00 15.00 H new ATOM 0 HE3 TRP A 39 2.277 1.785 6.682 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 6.289 4.442 5.389 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 4.535 0.830 6.867 1.00 15.00 H new ATOM 0 HH2 TRP A 39 6.513 2.141 6.235 1.00 15.00 H new ATOM 468 N GLU A 40 -2.424 4.651 4.755 1.00 15.00 N ATOM 469 CA GLU A 40 -3.794 4.888 5.123 1.00 15.00 C ATOM 470 C GLU A 40 -4.738 4.181 4.164 1.00 15.00 C ATOM 471 O GLU A 40 -4.654 4.339 2.945 1.00 15.00 O ATOM 472 CB GLU A 40 -4.056 6.398 5.182 1.00 15.00 C ATOM 473 CG GLU A 40 -3.307 7.195 4.126 1.00 15.00 C ATOM 474 CD GLU A 40 -1.866 7.479 4.510 1.00 15.00 C ATOM 475 OE1 GLU A 40 -1.643 8.292 5.427 1.00 15.00 O ATOM 476 OE2 GLU A 40 -0.950 6.897 3.891 1.00 15.00 O1- ATOM 0 H GLU A 40 -2.018 5.385 4.175 1.00 15.00 H new ATOM 0 HA GLU A 40 -3.982 4.474 6.114 1.00 15.00 H new ATOM 0 HB2 GLU A 40 -5.125 6.576 5.067 1.00 15.00 H new ATOM 0 HB3 GLU A 40 -3.776 6.767 6.169 1.00 15.00 H new ATOM 0 HG2 GLU A 40 -3.325 6.647 3.184 1.00 15.00 H new ATOM 0 HG3 GLU A 40 -3.825 8.139 3.956 1.00 15.00 H new ATOM 483 N ASP A 41 -5.627 3.398 4.755 1.00 15.00 N ATOM 484 CA ASP A 41 -6.565 2.537 4.033 1.00 15.00 C ATOM 485 C ASP A 41 -7.340 3.316 2.977 1.00 15.00 C ATOM 486 O ASP A 41 -7.893 4.378 3.261 1.00 15.00 O ATOM 487 CB ASP A 41 -7.566 1.909 5.012 1.00 15.00 C ATOM 488 CG ASP A 41 -6.915 1.074 6.095 1.00 15.00 C ATOM 489 OD1 ASP A 41 -6.187 1.644 6.936 1.00 15.00 O ATOM 490 OD2 ASP A 41 -7.163 -0.149 6.137 1.00 15.00 O1- ATOM 0 H ASP A 41 -5.723 3.338 5.769 1.00 15.00 H new ATOM 0 HA ASP A 41 -5.980 1.761 3.540 1.00 15.00 H new ATOM 0 HB2 ASP A 41 -8.151 2.702 5.479 1.00 15.00 H new ATOM 0 HB3 ASP A 41 -8.264 1.285 4.454 1.00 15.00 H new ATOM 495 N PRO A 42 -7.437 2.767 1.751 1.00 15.00 N ATOM 496 CA PRO A 42 -8.165 3.409 0.646 1.00 15.00 C ATOM 497 C PRO A 42 -9.664 3.544 0.926 1.00 15.00 C ATOM 498 O PRO A 42 -10.382 4.222 0.199 1.00 15.00 O ATOM 499 CB PRO A 42 -7.922 2.471 -0.544 1.00 15.00 C ATOM 500 CG PRO A 42 -7.563 1.160 0.068 1.00 15.00 C ATOM 501 CD PRO A 42 -6.835 1.486 1.340 1.00 15.00 C ATOM 0 HA PRO A 42 -7.819 4.429 0.477 1.00 15.00 H new ATOM 0 HB2 PRO A 42 -8.812 2.385 -1.168 1.00 15.00 H new ATOM 0 HB3 PRO A 42 -7.120 2.842 -1.182 1.00 15.00 H new ATOM 0 HG2 PRO A 42 -8.454 0.566 0.269 1.00 15.00 H new ATOM 0 HG3 PRO A 42 -6.934 0.575 -0.603 1.00 15.00 H new ATOM 0 HD2 PRO A 42 -6.977 0.713 2.095 1.00 15.00 H new ATOM 0 HD3 PRO A 42 -5.761 1.579 1.177 1.00 15.00 H new ATOM 509 N ARG A 43 -10.130 2.874 1.974 1.00 15.00 N ATOM 510 CA ARG A 43 -11.530 2.947 2.375 1.00 15.00 C ATOM 511 C ARG A 43 -11.804 4.223 3.168 1.00 15.00 C ATOM 512 O ARG A 43 -12.953 4.550 3.455 1.00 15.00 O ATOM 513 CB ARG A 43 -11.930 1.717 3.195 1.00 15.00 C ATOM 514 CG ARG A 43 -11.936 0.421 2.393 1.00 15.00 C ATOM 515 CD ARG A 43 -12.972 0.451 1.278 1.00 15.00 C ATOM 516 NE ARG A 43 -13.005 -0.805 0.524 1.00 15.00 N ATOM 517 CZ ARG A 43 -13.574 -0.945 -0.678 1.00 15.00 C ATOM 518 NH1 ARG A 43 -14.193 0.082 -1.253 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 -13.538 -2.121 -1.293 1.00 15.00 N ATOM 0 H ARG A 43 -9.556 2.272 2.564 1.00 15.00 H new ATOM 0 HA ARG A 43 -12.134 2.968 1.468 1.00 15.00 H new ATOM 0 HB2 ARG A 43 -11.242 1.611 4.034 1.00 15.00 H new ATOM 0 HB3 ARG A 43 -12.923 1.879 3.615 1.00 15.00 H new ATOM 0 HG2 ARG A 43 -10.947 0.253 1.966 1.00 15.00 H new ATOM 0 HG3 ARG A 43 -12.142 -0.417 3.058 1.00 15.00 H new ATOM 0 HD2 ARG A 43 -13.957 0.644 1.704 1.00 15.00 H new ATOM 0 HD3 ARG A 43 -12.751 1.275 0.600 1.00 15.00 H new ATOM 0 HE ARG A 43 -12.566 -1.625 0.943 1.00 15.00 H new ATOM 0 HH11 ARG A 43 -14.236 0.983 -0.777 1.00 15.00 H new ATOM 0 HH12 ARG A 43 -14.625 -0.031 -2.170 1.00 15.00 H new ATOM 0 HH21 ARG A 43 -13.077 -2.915 -0.849 1.00 15.00 H new ATOM 0 HH22 ARG A 43 -13.971 -2.230 -2.210 1.00 15.00 H new ATOM 533 N LEU A 44 -10.739 4.931 3.537 1.00 15.00 N ATOM 534 CA LEU A 44 -10.864 6.160 4.319 1.00 15.00 C ATOM 535 C LEU A 44 -11.319 7.326 3.457 1.00 15.00 C ATOM 536 O LEU A 44 -11.633 8.409 3.955 1.00 15.00 O ATOM 537 CB LEU A 44 -9.548 6.507 5.020 1.00 15.00 C ATOM 538 CG LEU A 44 -9.034 5.461 6.011 1.00 15.00 C ATOM 539 CD1 LEU A 44 -7.713 5.912 6.614 1.00 15.00 C ATOM 540 CD2 LEU A 44 -10.060 5.206 7.105 1.00 15.00 C ATOM 0 H LEU A 44 -9.779 4.675 3.307 1.00 15.00 H new ATOM 0 HA LEU A 44 -11.625 5.979 5.078 1.00 15.00 H new ATOM 0 HB2 LEU A 44 -8.783 6.669 4.260 1.00 15.00 H new ATOM 0 HB3 LEU A 44 -9.676 7.451 5.549 1.00 15.00 H new ATOM 0 HG LEU A 44 -8.871 4.527 5.473 1.00 15.00 H new ATOM 0 HD11 LEU A 44 -7.358 5.159 7.317 1.00 15.00 H new ATOM 0 HD12 LEU A 44 -6.977 6.043 5.821 1.00 15.00 H new ATOM 0 HD13 LEU A 44 -7.856 6.858 7.137 1.00 15.00 H new ATOM 0 HD21 LEU A 44 -9.674 4.459 7.799 1.00 15.00 H new ATOM 0 HD22 LEU A 44 -10.257 6.133 7.643 1.00 15.00 H new ATOM 0 HD23 LEU A 44 -10.985 4.843 6.658 1.00 15.00 H new ATOM 552 N LYS A 45 -11.326 7.098 2.168 1.00 15.00 N ATOM 553 CA LYS A 45 -11.702 8.122 1.210 1.00 15.00 C ATOM 554 C LYS A 45 -13.105 7.857 0.683 1.00 15.00 C ATOM 555 O LYS A 45 -14.001 8.697 0.915 1.00 15.00 O ATOM 556 CB LYS A 45 -10.707 8.180 0.049 1.00 15.00 C ATOM 557 CG LYS A 45 -10.955 9.358 -0.878 1.00 15.00 C ATOM 558 CD LYS A 45 -10.061 9.323 -2.102 1.00 15.00 C ATOM 559 CE LYS A 45 -10.318 10.525 -2.994 1.00 15.00 C ATOM 560 NZ LYS A 45 -11.749 10.631 -3.390 1.00 15.00 N1+ ATOM 0 H LYS A 45 -11.073 6.203 1.748 1.00 15.00 H new ATOM 0 HA LYS A 45 -11.688 9.085 1.720 1.00 15.00 H new ATOM 0 HB2 LYS A 45 -9.694 8.243 0.447 1.00 15.00 H new ATOM 0 HB3 LYS A 45 -10.768 7.254 -0.523 1.00 15.00 H new ATOM 0 HG2 LYS A 45 -11.999 9.357 -1.193 1.00 15.00 H new ATOM 0 HG3 LYS A 45 -10.787 10.288 -0.334 1.00 15.00 H new ATOM 0 HD2 LYS A 45 -9.016 9.311 -1.794 1.00 15.00 H new ATOM 0 HD3 LYS A 45 -10.239 8.405 -2.662 1.00 15.00 H new ATOM 0 HE2 LYS A 45 -10.018 11.434 -2.472 1.00 15.00 H new ATOM 0 HE3 LYS A 45 -9.699 10.452 -3.888 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 -11.839 11.282 -4.196 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 -12.105 9.692 -3.661 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 -12.305 10.993 -2.589 1.00 15.00 H new TER 574 LYS A 45 ATOM 575 N GLN B 112 5.962 9.504 5.936 1.00 15.00 N ATOM 576 CA GLN B 112 6.843 8.348 5.669 1.00 15.00 C ATOM 577 C GLN B 112 6.534 7.774 4.294 1.00 15.00 C ATOM 578 O GLN B 112 5.381 7.484 3.988 1.00 15.00 O ATOM 579 CB GLN B 112 6.621 7.271 6.735 1.00 15.00 C ATOM 580 CG GLN B 112 7.783 6.302 6.893 1.00 15.00 C ATOM 581 CD GLN B 112 8.943 6.912 7.653 1.00 15.00 C ATOM 582 OE1 GLN B 112 8.996 6.837 8.879 1.00 15.00 O ATOM 583 NE2 GLN B 112 9.882 7.512 6.940 1.00 15.00 N ATOM 0 HA GLN B 112 7.882 8.676 5.699 1.00 15.00 H new ATOM 0 HB2 GLN B 112 6.435 7.757 7.693 1.00 15.00 H new ATOM 0 HB3 GLN B 112 5.723 6.706 6.484 1.00 15.00 H new ATOM 0 HG2 GLN B 112 7.440 5.409 7.415 1.00 15.00 H new ATOM 0 HG3 GLN B 112 8.124 5.984 5.908 1.00 15.00 H new ATOM 0 HE21 GLN B 112 9.802 7.554 5.924 1.00 15.00 H new ATOM 0 HE22 GLN B 112 10.686 7.933 7.406 1.00 15.00 H new ATOM 592 N ILE B 113 7.562 7.613 3.473 1.00 15.00 N ATOM 593 CA ILE B 113 7.397 7.041 2.142 1.00 15.00 C ATOM 594 C ILE B 113 7.341 5.514 2.219 1.00 15.00 C ATOM 595 O ILE B 113 8.331 4.876 2.578 1.00 15.00 O ATOM 596 CB ILE B 113 8.550 7.461 1.201 1.00 15.00 C ATOM 597 CG1 ILE B 113 8.613 8.987 1.090 1.00 15.00 C ATOM 598 CG2 ILE B 113 8.372 6.833 -0.177 1.00 15.00 C ATOM 599 CD1 ILE B 113 9.761 9.501 0.244 1.00 15.00 C ATOM 0 H ILE B 113 8.521 7.871 3.705 1.00 15.00 H new ATOM 0 HA ILE B 113 6.459 7.422 1.738 1.00 15.00 H new ATOM 0 HB ILE B 113 9.490 7.103 1.622 1.00 15.00 H new ATOM 0 HG12 ILE B 113 7.675 9.349 0.668 1.00 15.00 H new ATOM 0 HG13 ILE B 113 8.696 9.410 2.091 1.00 15.00 H new ATOM 0 HG21 ILE B 113 9.193 7.140 -0.825 1.00 15.00 H new ATOM 0 HG22 ILE B 113 8.369 5.747 -0.084 1.00 15.00 H new ATOM 0 HG23 ILE B 113 7.427 7.163 -0.608 1.00 15.00 H new ATOM 0 HD11 ILE B 113 9.734 10.590 0.217 1.00 15.00 H new ATOM 0 HD12 ILE B 113 10.707 9.173 0.676 1.00 15.00 H new ATOM 0 HD13 ILE B 113 9.670 9.110 -0.769 1.00 15.00 H new ATOM 611 N PRO B 114 6.178 4.900 1.923 1.00 15.00 N ATOM 612 CA PRO B 114 6.045 3.441 1.917 1.00 15.00 C ATOM 613 C PRO B 114 6.755 2.798 0.725 1.00 15.00 C ATOM 614 O PRO B 114 6.573 3.222 -0.415 1.00 15.00 O ATOM 615 CB PRO B 114 4.533 3.196 1.816 1.00 15.00 C ATOM 616 CG PRO B 114 3.881 4.531 1.961 1.00 15.00 C ATOM 617 CD PRO B 114 4.907 5.561 1.586 1.00 15.00 C ATOM 0 HA PRO B 114 6.499 3.002 2.805 1.00 15.00 H new ATOM 0 HB2 PRO B 114 4.276 2.740 0.860 1.00 15.00 H new ATOM 0 HB3 PRO B 114 4.197 2.513 2.596 1.00 15.00 H new ATOM 0 HG2 PRO B 114 3.006 4.605 1.316 1.00 15.00 H new ATOM 0 HG3 PRO B 114 3.537 4.684 2.984 1.00 15.00 H new ATOM 0 HD2 PRO B 114 4.854 5.817 0.528 1.00 15.00 H new ATOM 0 HD3 PRO B 114 4.773 6.487 2.145 1.00 15.00 H new ATOM 625 N PRO B 115 7.592 1.783 0.978 1.00 15.00 N ATOM 626 CA PRO B 115 8.226 0.986 -0.084 1.00 15.00 C ATOM 627 C PRO B 115 7.214 0.329 -1.025 1.00 15.00 C ATOM 628 O PRO B 115 6.250 -0.279 -0.569 1.00 15.00 O ATOM 629 CB PRO B 115 8.961 -0.107 0.694 1.00 15.00 C ATOM 630 CG PRO B 115 9.213 0.479 2.035 1.00 15.00 C ATOM 631 CD PRO B 115 8.030 1.356 2.321 1.00 15.00 C ATOM 0 HA PRO B 115 8.857 1.607 -0.719 1.00 15.00 H new ATOM 0 HB2 PRO B 115 8.359 -1.013 0.766 1.00 15.00 H new ATOM 0 HB3 PRO B 115 9.894 -0.382 0.202 1.00 15.00 H new ATOM 0 HG2 PRO B 115 9.315 -0.300 2.790 1.00 15.00 H new ATOM 0 HG3 PRO B 115 10.139 1.054 2.044 1.00 15.00 H new ATOM 0 HD2 PRO B 115 7.244 0.813 2.847 1.00 15.00 H new ATOM 0 HD3 PRO B 115 8.302 2.207 2.945 1.00 15.00 H new ATOM 639 N PRO B 116 7.392 0.477 -2.353 1.00 15.00 N ATOM 640 CA PRO B 116 6.706 -0.261 -3.346 1.00 15.00 C ATOM 641 C PRO B 116 6.694 -1.716 -3.136 1.00 15.00 C ATOM 642 O PRO B 116 7.288 -2.329 -2.245 1.00 15.00 O ATOM 643 CB PRO B 116 7.490 0.009 -4.651 1.00 15.00 C ATOM 644 CG PRO B 116 8.686 0.711 -4.194 1.00 15.00 C ATOM 645 CD PRO B 116 8.169 1.456 -3.037 1.00 15.00 C ATOM 0 HA PRO B 116 5.661 0.051 -3.347 1.00 15.00 H new ATOM 0 HB2 PRO B 116 7.742 -0.918 -5.167 1.00 15.00 H new ATOM 0 HB3 PRO B 116 6.911 0.615 -5.348 1.00 15.00 H new ATOM 0 HG2 PRO B 116 9.483 0.022 -3.915 1.00 15.00 H new ATOM 0 HG3 PRO B 116 9.090 1.373 -4.960 1.00 15.00 H new ATOM 0 HD2 PRO B 116 8.974 1.842 -2.412 1.00 15.00 H new ATOM 0 HD3 PRO B 116 7.565 2.310 -3.343 1.00 15.00 H new ATOM 653 N TYR B 117 6.066 -2.196 -4.097 1.00 15.00 N ATOM 654 CA TYR B 117 5.777 -3.613 -4.255 1.00 15.00 C ATOM 655 C TYR B 117 7.048 -4.384 -4.598 1.00 15.00 C ATOM 656 O TYR B 117 7.953 -3.856 -5.249 1.00 15.00 O ATOM 657 CB TYR B 117 4.700 -3.841 -5.328 1.00 15.00 C ATOM 658 CG TYR B 117 5.148 -3.615 -6.759 1.00 15.00 C ATOM 659 CD1 TYR B 117 5.769 -4.631 -7.473 1.00 15.00 C ATOM 660 CD2 TYR B 117 4.935 -2.402 -7.402 1.00 15.00 C ATOM 661 CE1 TYR B 117 6.168 -4.451 -8.781 1.00 15.00 C ATOM 662 CE2 TYR B 117 5.330 -2.213 -8.715 1.00 15.00 C ATOM 663 CZ TYR B 117 5.945 -3.241 -9.399 1.00 15.00 C ATOM 664 OH TYR B 117 6.338 -3.055 -10.708 1.00 15.00 O ATOM 0 H TYR B 117 5.701 -1.623 -4.858 1.00 15.00 H new ATOM 0 HA TYR B 117 5.391 -3.986 -3.306 1.00 15.00 H new ATOM 0 HB2 TYR B 117 4.332 -4.863 -5.238 1.00 15.00 H new ATOM 0 HB3 TYR B 117 3.859 -3.180 -5.120 1.00 15.00 H new ATOM 0 HD1 TYR B 117 5.943 -5.583 -6.994 1.00 15.00 H new ATOM 0 HD2 TYR B 117 4.454 -1.595 -6.870 1.00 15.00 H new ATOM 0 HE1 TYR B 117 6.652 -5.254 -9.317 1.00 15.00 H new ATOM 0 HE2 TYR B 117 5.157 -1.265 -9.202 1.00 15.00 H new ATOM 0 HH TYR B 117 6.106 -2.146 -10.993 1.00 15.00 H new ATOM 674 N VAL B 118 7.110 -5.627 -4.154 1.00 15.00 N ATOM 675 CA VAL B 118 8.218 -6.509 -4.493 1.00 15.00 C ATOM 676 C VAL B 118 7.720 -7.608 -5.423 1.00 15.00 C ATOM 677 O VAL B 118 8.465 -8.144 -6.247 1.00 15.00 O ATOM 678 CB VAL B 118 8.841 -7.146 -3.228 1.00 15.00 C ATOM 679 CG1 VAL B 118 10.075 -7.964 -3.577 1.00 15.00 C ATOM 680 CG2 VAL B 118 9.185 -6.078 -2.201 1.00 15.00 C ATOM 0 H VAL B 118 6.403 -6.052 -3.554 1.00 15.00 H new ATOM 0 HA VAL B 118 8.988 -5.916 -4.987 1.00 15.00 H new ATOM 0 HB VAL B 118 8.100 -7.818 -2.794 1.00 15.00 H new ATOM 0 HG11 VAL B 118 10.492 -8.400 -2.669 1.00 15.00 H new ATOM 0 HG12 VAL B 118 9.800 -8.761 -4.268 1.00 15.00 H new ATOM 0 HG13 VAL B 118 10.819 -7.319 -4.044 1.00 15.00 H new ATOM 0 HG21 VAL B 118 9.622 -6.548 -1.320 1.00 15.00 H new ATOM 0 HG22 VAL B 118 9.901 -5.377 -2.631 1.00 15.00 H new ATOM 0 HG23 VAL B 118 8.279 -5.543 -1.916 1.00 15.00 H new ATOM 690 N GLU B 119 6.440 -7.924 -5.280 1.00 15.00 N ATOM 691 CA GLU B 119 5.793 -8.954 -6.076 1.00 15.00 C ATOM 692 C GLU B 119 5.500 -8.434 -7.480 1.00 15.00 C ATOM 693 O GLU B 119 4.761 -7.459 -7.641 1.00 15.00 O ATOM 694 CB GLU B 119 4.481 -9.395 -5.416 1.00 15.00 C ATOM 695 CG GLU B 119 4.543 -9.497 -3.896 1.00 15.00 C ATOM 696 CD GLU B 119 4.167 -8.195 -3.203 1.00 15.00 C ATOM 697 OE1 GLU B 119 5.021 -7.280 -3.124 1.00 15.00 O ATOM 698 OE2 GLU B 119 3.018 -8.081 -2.735 1.00 15.00 O1- ATOM 0 H GLU B 119 5.821 -7.472 -4.607 1.00 15.00 H new ATOM 0 HA GLU B 119 6.468 -9.807 -6.141 1.00 15.00 H new ATOM 0 HB2 GLU B 119 3.696 -8.689 -5.689 1.00 15.00 H new ATOM 0 HB3 GLU B 119 4.193 -10.365 -5.821 1.00 15.00 H new ATOM 0 HG2 GLU B 119 3.872 -10.288 -3.562 1.00 15.00 H new ATOM 0 HG3 GLU B 119 5.551 -9.785 -3.596 1.00 15.00 H new ATOM 705 N PRO B 120 6.074 -9.070 -8.509 1.00 15.00 N ATOM 706 CA PRO B 120 5.883 -8.670 -9.903 1.00 15.00 C ATOM 707 C PRO B 120 4.512 -9.083 -10.433 1.00 15.00 C ATOM 708 O PRO B 120 4.396 -10.196 -10.993 1.00 15.00 O ATOM 709 CB PRO B 120 6.997 -9.418 -10.659 1.00 15.00 C ATOM 710 CG PRO B 120 7.839 -10.071 -9.611 1.00 15.00 C ATOM 711 CD PRO B 120 6.962 -10.232 -8.408 1.00 15.00 C ATOM 712 OXT PRO B 120 3.552 -8.299 -10.284 1.00 15.00 O ATOM 0 HA PRO B 120 5.929 -7.588 -10.024 1.00 15.00 H new ATOM 0 HB2 PRO B 120 6.577 -10.159 -11.340 1.00 15.00 H new ATOM 0 HB3 PRO B 120 7.589 -8.730 -11.262 1.00 15.00 H new ATOM 0 HG2 PRO B 120 8.208 -11.037 -9.955 1.00 15.00 H new ATOM 0 HG3 PRO B 120 8.712 -9.461 -9.377 1.00 15.00 H new ATOM 0 HD2 PRO B 120 6.408 -11.170 -8.432 1.00 15.00 H new ATOM 0 HD3 PRO B 120 7.537 -10.225 -7.482 1.00 15.00 H new TER 720 PRO B 120