USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 354 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 Set 1.1: A 32 HIS : no HE2:sc= 1.08 K(o=-0.46,f=-7.2!) USER MOD Set 1.2: B 117 TYR OH : rot 54:sc= -1.54 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -5.85! C(o=-5.9!,f=-12!) USER MOD Single : A 33 ASN : amide:sc= 1 K(o=1,f=-0.19) USER MOD Single : A 34 THR OG1 : rot -35:sc= 1.04 USER MOD Single : A 35 LYS NZ :NH3+ 125:sc= 1.27 (180deg=0.409) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.192 USER MOD Single : A 37 THR OG1 : rot 31:sc= 0.057 USER MOD Single : A 38 THR OG1 : rot 117:sc= 1.11 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 THR OG1 : rot 32:sc= 0.178 USER MOD Single : B 118 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 8.626 -7.946 1.036 1.00 15.00 N ATOM 2 CA PHE A 12 9.159 -7.118 2.139 1.00 15.00 C ATOM 3 C PHE A 12 8.967 -5.641 1.820 1.00 15.00 C ATOM 4 O PHE A 12 9.375 -5.168 0.761 1.00 15.00 O ATOM 5 CB PHE A 12 10.646 -7.433 2.385 1.00 15.00 C ATOM 6 CG PHE A 12 11.555 -7.143 1.216 1.00 15.00 C ATOM 7 CD1 PHE A 12 11.657 -8.032 0.157 1.00 15.00 C ATOM 8 CD2 PHE A 12 12.307 -5.977 1.181 1.00 15.00 C ATOM 9 CE1 PHE A 12 12.490 -7.765 -0.912 1.00 15.00 C ATOM 10 CE2 PHE A 12 13.141 -5.706 0.114 1.00 15.00 C ATOM 11 CZ PHE A 12 13.232 -6.600 -0.934 1.00 15.00 C ATOM 0 HA PHE A 12 8.610 -7.353 3.051 1.00 15.00 H new ATOM 0 HB2 PHE A 12 10.988 -6.857 3.245 1.00 15.00 H new ATOM 0 HB3 PHE A 12 10.741 -8.486 2.649 1.00 15.00 H new ATOM 0 HD1 PHE A 12 11.078 -8.944 0.168 1.00 15.00 H new ATOM 0 HD2 PHE A 12 12.239 -5.273 1.998 1.00 15.00 H new ATOM 0 HE1 PHE A 12 12.561 -8.467 -1.730 1.00 15.00 H new ATOM 0 HE2 PHE A 12 13.722 -4.795 0.100 1.00 15.00 H new ATOM 0 HZ PHE A 12 13.882 -6.389 -1.770 1.00 15.00 H new ATOM 21 N LEU A 13 8.335 -4.924 2.732 1.00 15.00 N ATOM 22 CA LEU A 13 8.085 -3.499 2.561 1.00 15.00 C ATOM 23 C LEU A 13 8.184 -2.790 3.909 1.00 15.00 C ATOM 24 O LEU A 13 8.272 -3.448 4.947 1.00 15.00 O ATOM 25 CB LEU A 13 6.697 -3.267 1.950 1.00 15.00 C ATOM 26 CG LEU A 13 6.526 -3.709 0.494 1.00 15.00 C ATOM 27 CD1 LEU A 13 5.082 -3.540 0.058 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.448 -2.915 -0.419 1.00 15.00 C ATOM 0 H LEU A 13 7.981 -5.308 3.608 1.00 15.00 H new ATOM 0 HA LEU A 13 8.836 -3.092 1.884 1.00 15.00 H new ATOM 0 HB2 LEU A 13 5.961 -3.793 2.558 1.00 15.00 H new ATOM 0 HB3 LEU A 13 6.465 -2.204 2.017 1.00 15.00 H new ATOM 0 HG LEU A 13 6.793 -4.763 0.421 1.00 15.00 H new ATOM 0 HD11 LEU A 13 4.975 -3.858 -0.979 1.00 15.00 H new ATOM 0 HD12 LEU A 13 4.437 -4.148 0.692 1.00 15.00 H new ATOM 0 HD13 LEU A 13 4.795 -2.492 0.147 1.00 15.00 H new ATOM 0 HD21 LEU A 13 7.311 -3.244 -1.449 1.00 15.00 H new ATOM 0 HD22 LEU A 13 7.210 -1.854 -0.342 1.00 15.00 H new ATOM 0 HD23 LEU A 13 8.484 -3.077 -0.121 1.00 15.00 H new ATOM 40 N PRO A 14 8.201 -1.441 3.898 1.00 15.00 N ATOM 41 CA PRO A 14 8.167 -0.612 5.108 1.00 15.00 C ATOM 42 C PRO A 14 7.241 -1.141 6.189 1.00 15.00 C ATOM 43 O PRO A 14 6.068 -1.381 5.923 1.00 15.00 O ATOM 44 CB PRO A 14 7.588 0.687 4.581 1.00 15.00 C ATOM 45 CG PRO A 14 8.146 0.806 3.205 1.00 15.00 C ATOM 46 CD PRO A 14 8.294 -0.601 2.686 1.00 15.00 C ATOM 0 HA PRO A 14 9.150 -0.554 5.575 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.498 0.661 4.568 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.879 1.534 5.203 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.483 1.389 2.566 1.00 15.00 H new ATOM 0 HG3 PRO A 14 9.108 1.319 3.218 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.510 -0.846 1.969 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.247 -0.740 2.176 1.00 15.00 H new ATOM 54 N LYS A 15 7.790 -1.299 7.395 1.00 15.00 N ATOM 55 CA LYS A 15 7.030 -1.662 8.597 1.00 15.00 C ATOM 56 C LYS A 15 5.875 -2.639 8.334 1.00 15.00 C ATOM 57 O LYS A 15 6.069 -3.855 8.347 1.00 15.00 O ATOM 58 CB LYS A 15 6.512 -0.393 9.284 1.00 15.00 C ATOM 59 CG LYS A 15 7.595 0.391 10.003 1.00 15.00 C ATOM 60 CD LYS A 15 7.046 1.667 10.624 1.00 15.00 C ATOM 61 CE LYS A 15 6.000 1.371 11.687 1.00 15.00 C ATOM 62 NZ LYS A 15 5.473 2.617 12.304 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.788 -1.177 7.569 1.00 15.00 H new ATOM 0 HA LYS A 15 7.721 -2.192 9.252 1.00 15.00 H new ATOM 0 HB2 LYS A 15 6.044 0.249 8.538 1.00 15.00 H new ATOM 0 HB3 LYS A 15 5.737 -0.667 10.000 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.039 -0.231 10.781 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.391 0.641 9.301 1.00 15.00 H new ATOM 0 HD2 LYS A 15 7.863 2.237 11.066 1.00 15.00 H new ATOM 0 HD3 LYS A 15 6.607 2.291 9.845 1.00 15.00 H new ATOM 0 HE2 LYS A 15 5.178 0.810 11.242 1.00 15.00 H new ATOM 0 HE3 LYS A 15 6.436 0.739 12.460 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 4.762 2.374 13.024 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 6.253 3.140 12.750 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 5.034 3.209 11.570 1.00 15.00 H new ATOM 76 N GLY A 16 4.690 -2.101 8.054 1.00 15.00 N ATOM 77 CA GLY A 16 3.507 -2.919 7.955 1.00 15.00 C ATOM 78 C GLY A 16 2.808 -2.802 6.619 1.00 15.00 C ATOM 79 O GLY A 16 1.607 -3.072 6.517 1.00 15.00 O ATOM 0 H GLY A 16 4.535 -1.106 7.894 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.779 -3.961 8.125 1.00 15.00 H new ATOM 0 HA3 GLY A 16 2.812 -2.638 8.746 1.00 15.00 H new ATOM 83 N TRP A 17 3.547 -2.402 5.598 1.00 15.00 N ATOM 84 CA TRP A 17 2.983 -2.260 4.266 1.00 15.00 C ATOM 85 C TRP A 17 3.115 -3.570 3.492 1.00 15.00 C ATOM 86 O TRP A 17 4.195 -4.149 3.402 1.00 15.00 O ATOM 87 CB TRP A 17 3.670 -1.120 3.506 1.00 15.00 C ATOM 88 CG TRP A 17 3.428 0.246 4.084 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.130 0.828 5.099 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.435 1.211 3.681 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.657 2.090 5.343 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.619 2.351 4.492 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.410 1.238 2.719 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.831 3.492 4.369 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.636 2.370 2.606 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.850 3.486 3.420 1.00 15.00 C ATOM 0 H TRP A 17 4.538 -2.170 5.666 1.00 15.00 H new ATOM 0 HA TRP A 17 1.925 -2.017 4.365 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.744 -1.308 3.486 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.326 -1.130 2.472 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.943 0.360 5.634 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.021 2.732 6.047 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.233 0.385 2.080 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.990 4.352 5.002 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.155 2.397 1.871 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.228 4.360 3.296 1.00 15.00 H new ATOM 107 N GLU A 18 1.999 -4.033 2.958 1.00 15.00 N ATOM 108 CA GLU A 18 1.953 -5.232 2.135 1.00 15.00 C ATOM 109 C GLU A 18 1.751 -4.831 0.678 1.00 15.00 C ATOM 110 O GLU A 18 1.127 -3.806 0.393 1.00 15.00 O ATOM 111 CB GLU A 18 0.803 -6.136 2.604 1.00 15.00 C ATOM 112 CG GLU A 18 0.602 -7.384 1.756 1.00 15.00 C ATOM 113 CD GLU A 18 1.795 -8.320 1.781 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.794 -8.043 1.084 1.00 15.00 O1- ATOM 115 OE2 GLU A 18 1.729 -9.347 2.491 1.00 15.00 O ATOM 0 H GLU A 18 1.091 -3.585 3.083 1.00 15.00 H new ATOM 0 HA GLU A 18 2.890 -5.782 2.228 1.00 15.00 H new ATOM 0 HB2 GLU A 18 0.990 -6.437 3.635 1.00 15.00 H new ATOM 0 HB3 GLU A 18 -0.121 -5.558 2.604 1.00 15.00 H new ATOM 0 HG2 GLU A 18 -0.279 -7.919 2.111 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.402 -7.088 0.726 1.00 15.00 H new ATOM 122 N VAL A 19 2.270 -5.632 -0.239 1.00 15.00 N ATOM 123 CA VAL A 19 2.127 -5.345 -1.654 1.00 15.00 C ATOM 124 C VAL A 19 1.013 -6.198 -2.267 1.00 15.00 C ATOM 125 O VAL A 19 1.111 -7.424 -2.352 1.00 15.00 O ATOM 126 CB VAL A 19 3.461 -5.543 -2.424 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.963 -6.976 -2.342 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.309 -5.114 -3.872 1.00 15.00 C ATOM 0 H VAL A 19 2.792 -6.483 -0.028 1.00 15.00 H new ATOM 0 HA VAL A 19 1.853 -4.294 -1.748 1.00 15.00 H new ATOM 0 HB VAL A 19 4.208 -4.911 -1.944 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.898 -7.066 -2.895 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.131 -7.243 -1.299 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.220 -7.647 -2.773 1.00 15.00 H new ATOM 0 HG21 VAL A 19 4.254 -5.260 -4.396 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.533 -5.713 -4.349 1.00 15.00 H new ATOM 0 HG23 VAL A 19 3.031 -4.061 -3.912 1.00 15.00 H new ATOM 138 N ARG A 20 -0.065 -5.547 -2.669 1.00 15.00 N ATOM 139 CA ARG A 20 -1.180 -6.250 -3.276 1.00 15.00 C ATOM 140 C ARG A 20 -1.328 -5.815 -4.729 1.00 15.00 C ATOM 141 O ARG A 20 -1.478 -4.626 -5.019 1.00 15.00 O ATOM 142 CB ARG A 20 -2.472 -5.982 -2.501 1.00 15.00 C ATOM 143 CG ARG A 20 -3.561 -7.011 -2.762 1.00 15.00 C ATOM 144 CD ARG A 20 -3.228 -8.349 -2.115 1.00 15.00 C ATOM 145 NE ARG A 20 -3.279 -8.281 -0.651 1.00 15.00 N ATOM 146 CZ ARG A 20 -2.524 -9.024 0.162 1.00 15.00 C ATOM 147 NH1 ARG A 20 -1.607 -9.849 -0.334 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -2.679 -8.923 1.477 1.00 15.00 N ATOM 0 H ARG A 20 -0.191 -4.538 -2.586 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.984 -7.322 -3.243 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.249 -5.963 -1.434 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.847 -4.993 -2.766 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.511 -6.644 -2.374 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.686 -7.146 -3.836 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -3.929 -9.106 -2.467 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -2.233 -8.665 -2.428 1.00 15.00 H new ATOM 0 HE ARG A 20 -3.933 -7.624 -0.226 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -1.476 -9.918 -1.343 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -1.035 -10.413 0.295 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -3.372 -8.280 1.861 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -2.105 -9.488 2.103 1.00 15.00 H new ATOM 162 N HIS A 21 -1.273 -6.775 -5.637 1.00 15.00 N ATOM 163 CA HIS A 21 -1.321 -6.478 -7.059 1.00 15.00 C ATOM 164 C HIS A 21 -2.752 -6.580 -7.577 1.00 15.00 C ATOM 165 O HIS A 21 -3.425 -7.587 -7.363 1.00 15.00 O ATOM 166 CB HIS A 21 -0.419 -7.443 -7.825 1.00 15.00 C ATOM 167 CG HIS A 21 0.164 -6.846 -9.062 1.00 15.00 C ATOM 168 ND1 HIS A 21 -0.471 -6.864 -10.284 1.00 15.00 N ATOM 169 CD2 HIS A 21 1.331 -6.193 -9.254 1.00 15.00 C ATOM 170 CE1 HIS A 21 0.281 -6.245 -11.175 1.00 15.00 C ATOM 171 NE2 HIS A 21 1.378 -5.828 -10.574 1.00 15.00 N ATOM 0 H HIS A 21 -1.195 -7.767 -5.415 1.00 15.00 H new ATOM 0 HA HIS A 21 -0.966 -5.459 -7.214 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.390 -7.771 -7.172 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -0.992 -8.331 -8.093 1.00 15.00 H new ATOM 0 HD2 HIS A 21 2.086 -5.996 -8.507 1.00 15.00 H new ATOM 0 HE1 HIS A 21 0.039 -6.104 -12.218 1.00 15.00 H new ATOM 0 HE2 HIS A 21 2.139 -5.316 -11.020 1.00 15.00 H new ATOM 180 N ALA A 22 -3.203 -5.543 -8.267 1.00 15.00 N ATOM 181 CA ALA A 22 -4.564 -5.501 -8.780 1.00 15.00 C ATOM 182 C ALA A 22 -4.568 -5.477 -10.314 1.00 15.00 C ATOM 183 O ALA A 22 -3.507 -5.355 -10.932 1.00 15.00 O ATOM 184 CB ALA A 22 -5.282 -4.287 -8.200 1.00 15.00 C ATOM 0 H ALA A 22 -2.645 -4.718 -8.485 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.095 -6.402 -8.473 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.302 -4.251 -8.582 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.304 -4.362 -7.113 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.754 -3.379 -8.491 1.00 15.00 H new ATOM 190 N PRO A 23 -5.758 -5.608 -10.956 1.00 15.00 N ATOM 191 CA PRO A 23 -5.894 -5.575 -12.430 1.00 15.00 C ATOM 192 C PRO A 23 -5.501 -4.228 -13.047 1.00 15.00 C ATOM 193 O PRO A 23 -5.572 -4.041 -14.263 1.00 15.00 O ATOM 194 CB PRO A 23 -7.384 -5.847 -12.666 1.00 15.00 C ATOM 195 CG PRO A 23 -7.876 -6.459 -11.403 1.00 15.00 C ATOM 196 CD PRO A 23 -7.060 -5.844 -10.307 1.00 15.00 C ATOM 0 HA PRO A 23 -5.228 -6.300 -12.899 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -7.921 -4.926 -12.892 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.532 -6.518 -13.512 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -8.938 -6.259 -11.259 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.755 -7.542 -11.420 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.504 -4.917 -9.945 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -6.969 -6.510 -9.449 1.00 15.00 H new ATOM 204 N ASN A 24 -5.089 -3.298 -12.199 1.00 15.00 N ATOM 205 CA ASN A 24 -4.573 -2.000 -12.632 1.00 15.00 C ATOM 206 C ASN A 24 -3.151 -2.128 -13.157 1.00 15.00 C ATOM 207 O ASN A 24 -2.547 -1.144 -13.588 1.00 15.00 O ATOM 208 CB ASN A 24 -4.646 -0.997 -11.479 1.00 15.00 C ATOM 209 CG ASN A 24 -4.263 -1.621 -10.159 1.00 15.00 C ATOM 210 OD1 ASN A 24 -3.406 -2.492 -10.101 1.00 15.00 O ATOM 211 ND2 ASN A 24 -4.929 -1.217 -9.096 1.00 15.00 N ATOM 0 H ASN A 24 -5.102 -3.419 -11.186 1.00 15.00 H new ATOM 0 HA ASN A 24 -5.193 -1.633 -13.450 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -3.984 -0.156 -11.688 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -5.658 -0.597 -11.411 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -4.737 -1.634 -8.185 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -5.637 -0.488 -9.184 1.00 15.00 H new ATOM 218 N GLY A 25 -2.630 -3.357 -13.142 1.00 15.00 N ATOM 219 CA GLY A 25 -1.254 -3.591 -13.537 1.00 15.00 C ATOM 220 C GLY A 25 -0.319 -2.920 -12.569 1.00 15.00 C ATOM 221 O GLY A 25 0.856 -2.693 -12.855 1.00 15.00 O ATOM 0 H GLY A 25 -3.141 -4.194 -12.862 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.053 -4.662 -13.567 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.086 -3.207 -14.543 1.00 15.00 H new ATOM 225 N ARG A 26 -0.864 -2.626 -11.404 1.00 15.00 N ATOM 226 CA ARG A 26 -0.204 -1.813 -10.421 1.00 15.00 C ATOM 227 C ARG A 26 -0.256 -2.493 -9.054 1.00 15.00 C ATOM 228 O ARG A 26 -1.297 -3.004 -8.642 1.00 15.00 O ATOM 229 CB ARG A 26 -0.902 -0.442 -10.364 1.00 15.00 C ATOM 230 CG ARG A 26 -0.381 0.460 -9.262 1.00 15.00 C ATOM 231 CD ARG A 26 1.060 0.861 -9.538 1.00 15.00 C ATOM 232 NE ARG A 26 1.602 1.787 -8.542 1.00 15.00 N ATOM 233 CZ ARG A 26 2.856 2.251 -8.578 1.00 15.00 C ATOM 234 NH1 ARG A 26 3.704 1.813 -9.501 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 3.272 3.141 -7.689 1.00 15.00 N ATOM 0 H ARG A 26 -1.787 -2.952 -11.118 1.00 15.00 H new ATOM 0 HA ARG A 26 0.843 -1.680 -10.694 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -0.776 0.060 -11.323 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -1.972 -0.594 -10.222 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.005 1.351 -9.188 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -0.444 -0.054 -8.303 1.00 15.00 H new ATOM 0 HD2 ARG A 26 1.680 -0.035 -9.567 1.00 15.00 H new ATOM 0 HD3 ARG A 26 1.120 1.322 -10.524 1.00 15.00 H new ATOM 0 HE ARG A 26 0.993 2.093 -7.783 1.00 15.00 H new ATOM 0 HH11 ARG A 26 3.400 1.121 -10.185 1.00 15.00 H new ATOM 0 HH12 ARG A 26 4.660 2.169 -9.526 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.634 3.479 -6.968 1.00 15.00 H new ATOM 0 HH22 ARG A 26 4.230 3.488 -7.725 1.00 15.00 H new ATOM 249 N PRO A 27 0.862 -2.531 -8.328 1.00 15.00 N ATOM 250 CA PRO A 27 0.861 -2.961 -6.945 1.00 15.00 C ATOM 251 C PRO A 27 0.626 -1.782 -6.010 1.00 15.00 C ATOM 252 O PRO A 27 1.432 -0.851 -5.960 1.00 15.00 O ATOM 253 CB PRO A 27 2.274 -3.521 -6.737 1.00 15.00 C ATOM 254 CG PRO A 27 3.060 -3.179 -7.970 1.00 15.00 C ATOM 255 CD PRO A 27 2.221 -2.240 -8.793 1.00 15.00 C ATOM 0 HA PRO A 27 0.074 -3.685 -6.734 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.736 -3.086 -5.851 1.00 15.00 H new ATOM 0 HB3 PRO A 27 2.244 -4.600 -6.584 1.00 15.00 H new ATOM 0 HG2 PRO A 27 4.008 -2.713 -7.703 1.00 15.00 H new ATOM 0 HG3 PRO A 27 3.296 -4.080 -8.537 1.00 15.00 H new ATOM 0 HD2 PRO A 27 2.493 -1.198 -8.622 1.00 15.00 H new ATOM 0 HD3 PRO A 27 2.332 -2.428 -9.861 1.00 15.00 H new ATOM 263 N PHE A 28 -0.494 -1.797 -5.298 1.00 15.00 N ATOM 264 CA PHE A 28 -0.779 -0.729 -4.360 1.00 15.00 C ATOM 265 C PHE A 28 -0.210 -1.085 -2.991 1.00 15.00 C ATOM 266 O PHE A 28 -0.224 -2.249 -2.577 1.00 15.00 O ATOM 267 CB PHE A 28 -2.287 -0.391 -4.286 1.00 15.00 C ATOM 268 CG PHE A 28 -3.222 -1.509 -3.892 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.190 -2.053 -2.620 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.170 -1.984 -4.788 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.072 -3.047 -2.249 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.053 -2.982 -4.421 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.004 -3.514 -3.151 1.00 15.00 C ATOM 0 H PHE A 28 -1.206 -2.525 -5.353 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.291 0.177 -4.720 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.417 0.425 -3.575 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -2.598 -0.017 -5.261 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.463 -1.694 -1.906 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.218 -1.569 -5.784 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.032 -3.459 -1.252 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.782 -3.345 -5.130 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.693 -4.294 -2.863 1.00 15.00 H new ATOM 283 N PHE A 29 0.298 -0.080 -2.306 1.00 15.00 N ATOM 284 CA PHE A 29 0.960 -0.267 -1.026 1.00 15.00 C ATOM 285 C PHE A 29 -0.037 -0.082 0.094 1.00 15.00 C ATOM 286 O PHE A 29 -0.760 0.917 0.118 1.00 15.00 O ATOM 287 CB PHE A 29 2.093 0.745 -0.904 1.00 15.00 C ATOM 288 CG PHE A 29 3.036 0.675 -2.069 1.00 15.00 C ATOM 289 CD1 PHE A 29 4.089 -0.224 -2.078 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.841 1.489 -3.175 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.933 -0.313 -3.168 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.685 1.408 -4.267 1.00 15.00 C ATOM 293 CZ PHE A 29 4.731 0.505 -4.264 1.00 15.00 C ATOM 0 H PHE A 29 0.265 0.890 -2.619 1.00 15.00 H new ATOM 0 HA PHE A 29 1.370 -1.275 -0.960 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.676 1.750 -0.835 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.643 0.564 0.019 1.00 15.00 H new ATOM 0 HD1 PHE A 29 4.252 -0.863 -1.223 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.022 2.193 -3.183 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.749 -1.020 -3.164 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.527 2.050 -5.121 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.390 0.438 -5.117 1.00 15.00 H new ATOM 303 N ILE A 30 -0.091 -1.024 1.025 1.00 15.00 N ATOM 304 CA ILE A 30 -1.091 -0.938 2.071 1.00 15.00 C ATOM 305 C ILE A 30 -0.551 -1.192 3.473 1.00 15.00 C ATOM 306 O ILE A 30 0.034 -2.229 3.757 1.00 15.00 O ATOM 307 CB ILE A 30 -2.275 -1.892 1.803 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.769 -3.306 1.490 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.146 -1.368 0.675 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.872 -4.313 1.243 1.00 15.00 C ATOM 0 H ILE A 30 0.528 -1.833 1.076 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.431 0.097 2.040 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.885 -1.940 2.705 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.125 -3.264 0.611 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.153 -3.653 2.320 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.973 -2.057 0.504 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.539 -0.388 0.944 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.551 -1.283 -0.234 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.434 -5.288 1.029 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.503 -4.386 2.129 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.475 -3.992 0.393 1.00 15.00 H new ATOM 322 N ASP A 31 -0.810 -0.239 4.354 1.00 15.00 N ATOM 323 CA ASP A 31 -0.357 -0.310 5.736 1.00 15.00 C ATOM 324 C ASP A 31 -1.398 -0.999 6.600 1.00 15.00 C ATOM 325 O ASP A 31 -2.563 -0.593 6.633 1.00 15.00 O ATOM 326 CB ASP A 31 -0.091 1.091 6.283 1.00 15.00 C ATOM 327 CG ASP A 31 0.137 1.081 7.778 1.00 15.00 C ATOM 328 OD1 ASP A 31 1.293 0.912 8.211 1.00 15.00 O ATOM 329 OD2 ASP A 31 -0.849 1.220 8.529 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.339 0.605 4.133 1.00 15.00 H new ATOM 0 HA ASP A 31 0.568 -0.886 5.761 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.782 1.515 5.786 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.936 1.738 6.049 1.00 15.00 H new ATOM 334 N HIS A 32 -0.974 -2.036 7.305 1.00 15.00 N ATOM 335 CA HIS A 32 -1.878 -2.828 8.128 1.00 15.00 C ATOM 336 C HIS A 32 -1.920 -2.324 9.567 1.00 15.00 C ATOM 337 O HIS A 32 -2.485 -2.978 10.442 1.00 15.00 O ATOM 338 CB HIS A 32 -1.464 -4.304 8.094 1.00 15.00 C ATOM 339 CG HIS A 32 -1.849 -4.997 6.821 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.945 -5.821 6.721 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.291 -4.969 5.586 1.00 15.00 C ATOM 342 CE1 HIS A 32 -3.050 -6.267 5.484 1.00 15.00 C ATOM 343 NE2 HIS A 32 -2.060 -5.765 4.770 1.00 15.00 N ATOM 0 H HIS A 32 -0.004 -2.351 7.324 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.881 -2.725 7.714 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.384 -4.375 8.226 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.923 -4.823 8.936 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -3.579 -6.052 7.486 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -0.406 -4.422 5.296 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -3.818 -6.932 5.117 1.00 15.00 H new ATOM 352 N ASN A 33 -1.358 -1.147 9.809 1.00 15.00 N ATOM 353 CA ASN A 33 -1.345 -0.582 11.151 1.00 15.00 C ATOM 354 C ASN A 33 -2.521 0.364 11.354 1.00 15.00 C ATOM 355 O ASN A 33 -3.168 0.341 12.399 1.00 15.00 O ATOM 356 CB ASN A 33 -0.036 0.166 11.443 1.00 15.00 C ATOM 357 CG ASN A 33 1.193 -0.719 11.375 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.526 -1.416 12.335 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.902 -0.670 10.260 1.00 15.00 N ATOM 0 H ASN A 33 -0.908 -0.569 9.099 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.428 -1.418 11.845 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.074 0.983 10.729 1.00 15.00 H new ATOM 0 HB3 ASN A 33 -0.097 0.615 12.434 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.756 -1.221 10.174 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.595 -0.081 9.486 1.00 15.00 H new ATOM 366 N THR A 34 -2.786 1.209 10.365 1.00 15.00 N ATOM 367 CA THR A 34 -3.812 2.234 10.506 1.00 15.00 C ATOM 368 C THR A 34 -4.845 2.194 9.370 1.00 15.00 C ATOM 369 O THR A 34 -5.647 3.120 9.231 1.00 15.00 O ATOM 370 CB THR A 34 -3.164 3.639 10.582 1.00 15.00 C ATOM 371 OG1 THR A 34 -4.163 4.636 10.826 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.417 3.974 9.297 1.00 15.00 C ATOM 0 H THR A 34 -2.309 1.205 9.464 1.00 15.00 H new ATOM 0 HA THR A 34 -4.343 2.025 11.435 1.00 15.00 H new ATOM 0 HB THR A 34 -2.450 3.629 11.406 1.00 15.00 H new ATOM 0 HG1 THR A 34 -4.992 4.388 10.366 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.974 4.966 9.382 1.00 15.00 H new ATOM 0 HG22 THR A 34 -1.630 3.238 9.131 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.112 3.958 8.457 1.00 15.00 H new ATOM 380 N LYS A 35 -4.855 1.108 8.592 1.00 15.00 N ATOM 381 CA LYS A 35 -5.783 0.969 7.462 1.00 15.00 C ATOM 382 C LYS A 35 -5.614 2.105 6.450 1.00 15.00 C ATOM 383 O LYS A 35 -6.387 3.064 6.447 1.00 15.00 O ATOM 384 CB LYS A 35 -7.245 0.917 7.943 1.00 15.00 C ATOM 385 CG LYS A 35 -7.739 -0.463 8.365 1.00 15.00 C ATOM 386 CD LYS A 35 -6.923 -1.054 9.502 1.00 15.00 C ATOM 387 CE LYS A 35 -7.537 -2.355 9.992 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.733 -2.991 11.068 1.00 15.00 N1+ ATOM 0 H LYS A 35 -4.232 0.311 8.723 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.540 0.028 6.969 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.359 1.600 8.785 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.887 1.287 7.144 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -8.783 -0.393 8.670 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -7.702 -1.136 7.508 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -5.901 -1.233 9.167 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -6.868 -0.341 10.324 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.544 -2.162 10.361 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -7.631 -3.047 9.155 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -7.335 -3.155 11.900 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.356 -3.899 10.729 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -5.945 -2.364 11.329 1.00 15.00 H new ATOM 402 N THR A 36 -4.571 2.033 5.633 1.00 15.00 N ATOM 403 CA THR A 36 -4.336 3.053 4.616 1.00 15.00 C ATOM 404 C THR A 36 -3.618 2.464 3.400 1.00 15.00 C ATOM 405 O THR A 36 -2.787 1.566 3.538 1.00 15.00 O ATOM 406 CB THR A 36 -3.516 4.226 5.198 1.00 15.00 C ATOM 407 OG1 THR A 36 -4.167 4.734 6.371 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.357 5.352 4.186 1.00 15.00 C ATOM 0 H THR A 36 -3.878 1.285 5.653 1.00 15.00 H new ATOM 0 HA THR A 36 -5.307 3.429 4.293 1.00 15.00 H new ATOM 0 HB THR A 36 -2.525 3.849 5.450 1.00 15.00 H new ATOM 0 HG1 THR A 36 -3.645 5.477 6.739 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.775 6.160 4.629 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.842 4.977 3.302 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.340 5.727 3.901 1.00 15.00 H new ATOM 416 N THR A 37 -3.950 2.972 2.217 1.00 15.00 N ATOM 417 CA THR A 37 -3.324 2.528 0.981 1.00 15.00 C ATOM 418 C THR A 37 -2.746 3.721 0.214 1.00 15.00 C ATOM 419 O THR A 37 -3.248 4.840 0.326 1.00 15.00 O ATOM 420 CB THR A 37 -4.330 1.766 0.083 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.695 1.337 -1.127 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.537 2.630 -0.251 1.00 15.00 C ATOM 0 H THR A 37 -4.656 3.698 2.091 1.00 15.00 H new ATOM 0 HA THR A 37 -2.516 1.847 1.247 1.00 15.00 H new ATOM 0 HB THR A 37 -4.674 0.894 0.639 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.749 1.152 -0.952 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.224 2.067 -0.882 1.00 15.00 H new ATOM 0 HG22 THR A 37 -6.044 2.919 0.670 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.209 3.525 -0.780 1.00 15.00 H new ATOM 430 N THR A 38 -1.676 3.487 -0.534 1.00 15.00 N ATOM 431 CA THR A 38 -1.070 4.527 -1.348 1.00 15.00 C ATOM 432 C THR A 38 -0.414 3.941 -2.590 1.00 15.00 C ATOM 433 O THR A 38 0.034 2.792 -2.591 1.00 15.00 O ATOM 434 CB THR A 38 -0.030 5.357 -0.558 1.00 15.00 C ATOM 435 OG1 THR A 38 0.514 6.385 -1.396 1.00 15.00 O ATOM 436 CG2 THR A 38 1.104 4.481 -0.044 1.00 15.00 C ATOM 0 H THR A 38 -1.210 2.582 -0.592 1.00 15.00 H new ATOM 0 HA THR A 38 -1.879 5.193 -1.648 1.00 15.00 H new ATOM 0 HB THR A 38 -0.540 5.802 0.296 1.00 15.00 H new ATOM 0 HG1 THR A 38 0.290 7.263 -1.024 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.817 5.095 0.506 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.700 3.714 0.616 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.608 4.007 -0.886 1.00 15.00 H new ATOM 444 N TRP A 39 -0.385 4.729 -3.652 1.00 15.00 N ATOM 445 CA TRP A 39 0.289 4.342 -4.880 1.00 15.00 C ATOM 446 C TRP A 39 1.597 5.117 -4.992 1.00 15.00 C ATOM 447 O TRP A 39 2.335 4.972 -5.961 1.00 15.00 O ATOM 448 CB TRP A 39 -0.594 4.633 -6.105 1.00 15.00 C ATOM 449 CG TRP A 39 -2.030 4.218 -5.939 1.00 15.00 C ATOM 450 CD1 TRP A 39 -2.998 4.919 -5.277 1.00 15.00 C ATOM 451 CD2 TRP A 39 -2.668 3.032 -6.445 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.189 4.243 -5.324 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.017 3.085 -6.033 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.243 1.924 -7.200 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -4.933 2.087 -6.346 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.162 0.940 -7.506 1.00 15.00 C ATOM 457 CH2 TRP A 39 -4.490 1.026 -7.079 1.00 15.00 C ATOM 0 H TRP A 39 -0.825 5.649 -3.688 1.00 15.00 H new ATOM 0 HA TRP A 39 0.489 3.271 -4.852 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.558 5.701 -6.320 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.176 4.119 -6.971 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -2.846 5.869 -4.787 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.063 4.553 -4.899 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.219 1.845 -7.534 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -5.961 2.150 -6.020 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -2.848 0.086 -8.088 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.180 0.235 -7.335 1.00 15.00 H new ATOM 468 N GLU A 40 1.875 5.934 -3.978 1.00 15.00 N ATOM 469 CA GLU A 40 3.044 6.810 -3.981 1.00 15.00 C ATOM 470 C GLU A 40 4.305 6.058 -3.570 1.00 15.00 C ATOM 471 O GLU A 40 5.417 6.522 -3.823 1.00 15.00 O ATOM 472 CB GLU A 40 2.822 7.981 -3.025 1.00 15.00 C ATOM 473 CG GLU A 40 1.548 8.761 -3.294 1.00 15.00 C ATOM 474 CD GLU A 40 1.190 9.681 -2.148 1.00 15.00 C ATOM 475 OE1 GLU A 40 1.679 10.829 -2.127 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 0.423 9.253 -1.255 1.00 15.00 O ATOM 0 H GLU A 40 1.301 6.007 -3.138 1.00 15.00 H new ATOM 0 HA GLU A 40 3.178 7.180 -4.998 1.00 15.00 H new ATOM 0 HB2 GLU A 40 2.796 7.603 -2.003 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.673 8.659 -3.093 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.668 9.348 -4.205 1.00 15.00 H new ATOM 0 HG3 GLU A 40 0.728 8.065 -3.469 1.00 15.00 H new ATOM 483 N ASP A 41 4.105 4.913 -2.914 1.00 15.00 N ATOM 484 CA ASP A 41 5.192 4.062 -2.415 1.00 15.00 C ATOM 485 C ASP A 41 5.967 4.717 -1.270 1.00 15.00 C ATOM 486 O ASP A 41 6.584 5.773 -1.431 1.00 15.00 O ATOM 487 CB ASP A 41 6.158 3.657 -3.531 1.00 15.00 C ATOM 488 CG ASP A 41 7.330 2.856 -2.997 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.117 1.987 -2.122 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.467 3.103 -3.434 1.00 15.00 O1- ATOM 0 H ASP A 41 3.175 4.545 -2.711 1.00 15.00 H new ATOM 0 HA ASP A 41 4.712 3.164 -2.027 1.00 15.00 H new ATOM 0 HB2 ASP A 41 5.625 3.068 -4.277 1.00 15.00 H new ATOM 0 HB3 ASP A 41 6.527 4.551 -4.034 1.00 15.00 H new ATOM 495 N PRO A 42 5.942 4.083 -0.089 1.00 15.00 N ATOM 496 CA PRO A 42 6.696 4.553 1.071 1.00 15.00 C ATOM 497 C PRO A 42 8.200 4.292 0.952 1.00 15.00 C ATOM 498 O PRO A 42 8.978 4.769 1.777 1.00 15.00 O ATOM 499 CB PRO A 42 6.096 3.757 2.229 1.00 15.00 C ATOM 500 CG PRO A 42 5.578 2.508 1.607 1.00 15.00 C ATOM 501 CD PRO A 42 5.155 2.873 0.211 1.00 15.00 C ATOM 0 HA PRO A 42 6.618 5.633 1.192 1.00 15.00 H new ATOM 0 HB2 PRO A 42 6.846 3.538 2.989 1.00 15.00 H new ATOM 0 HB3 PRO A 42 5.298 4.314 2.720 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.346 1.735 1.590 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.738 2.110 2.176 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.370 2.071 -0.495 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.084 3.068 0.155 1.00 15.00 H new ATOM 509 N ARG A 43 8.612 3.517 -0.053 1.00 15.00 N ATOM 510 CA ARG A 43 10.036 3.295 -0.301 1.00 15.00 C ATOM 511 C ARG A 43 10.622 4.483 -1.051 1.00 15.00 C ATOM 512 O ARG A 43 11.818 4.768 -0.956 1.00 15.00 O ATOM 513 CB ARG A 43 10.287 2.010 -1.090 1.00 15.00 C ATOM 514 CG ARG A 43 9.821 0.748 -0.385 1.00 15.00 C ATOM 515 CD ARG A 43 10.204 -0.497 -1.171 1.00 15.00 C ATOM 516 NE ARG A 43 11.656 -0.650 -1.282 1.00 15.00 N ATOM 517 CZ ARG A 43 12.259 -1.442 -2.168 1.00 15.00 C ATOM 518 NH1 ARG A 43 11.543 -2.176 -3.008 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 13.584 -1.501 -2.203 1.00 15.00 N ATOM 0 H ARG A 43 7.987 3.038 -0.701 1.00 15.00 H new ATOM 0 HA ARG A 43 10.526 3.189 0.667 1.00 15.00 H new ATOM 0 HB2 ARG A 43 9.781 2.083 -2.053 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.354 1.925 -1.296 1.00 15.00 H new ATOM 0 HG2 ARG A 43 10.261 0.702 0.611 1.00 15.00 H new ATOM 0 HG3 ARG A 43 8.739 0.780 -0.254 1.00 15.00 H new ATOM 0 HD2 ARG A 43 9.783 -1.377 -0.685 1.00 15.00 H new ATOM 0 HD3 ARG A 43 9.768 -0.445 -2.168 1.00 15.00 H new ATOM 0 HE ARG A 43 12.243 -0.117 -0.641 1.00 15.00 H new ATOM 0 HH11 ARG A 43 10.524 -2.137 -2.979 1.00 15.00 H new ATOM 0 HH12 ARG A 43 12.011 -2.780 -3.684 1.00 15.00 H new ATOM 0 HH21 ARG A 43 14.137 -0.942 -1.553 1.00 15.00 H new ATOM 0 HH22 ARG A 43 14.050 -2.106 -2.879 1.00 15.00 H new ATOM 533 N LEU A 44 9.777 5.144 -1.830 1.00 15.00 N ATOM 534 CA LEU A 44 10.146 6.389 -2.489 1.00 15.00 C ATOM 535 C LEU A 44 10.040 7.547 -1.504 1.00 15.00 C ATOM 536 O LEU A 44 10.454 8.670 -1.792 1.00 15.00 O ATOM 537 CB LEU A 44 9.255 6.646 -3.707 1.00 15.00 C ATOM 538 CG LEU A 44 9.412 5.639 -4.850 1.00 15.00 C ATOM 539 CD1 LEU A 44 8.383 5.899 -5.939 1.00 15.00 C ATOM 540 CD2 LEU A 44 10.820 5.700 -5.425 1.00 15.00 C ATOM 0 H LEU A 44 8.824 4.836 -2.022 1.00 15.00 H new ATOM 0 HA LEU A 44 11.177 6.306 -2.834 1.00 15.00 H new ATOM 0 HB2 LEU A 44 8.214 6.645 -3.383 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.469 7.644 -4.090 1.00 15.00 H new ATOM 0 HG LEU A 44 9.244 4.639 -4.450 1.00 15.00 H new ATOM 0 HD11 LEU A 44 8.511 5.173 -6.742 1.00 15.00 H new ATOM 0 HD12 LEU A 44 7.380 5.805 -5.522 1.00 15.00 H new ATOM 0 HD13 LEU A 44 8.519 6.905 -6.335 1.00 15.00 H new ATOM 0 HD21 LEU A 44 10.913 4.978 -6.236 1.00 15.00 H new ATOM 0 HD22 LEU A 44 11.014 6.702 -5.807 1.00 15.00 H new ATOM 0 HD23 LEU A 44 11.543 5.464 -4.644 1.00 15.00 H new ATOM 552 N LYS A 45 9.458 7.265 -0.349 1.00 15.00 N ATOM 553 CA LYS A 45 9.366 8.243 0.721 1.00 15.00 C ATOM 554 C LYS A 45 10.342 7.849 1.834 1.00 15.00 C ATOM 555 O LYS A 45 11.272 7.075 1.597 1.00 15.00 O ATOM 556 CB LYS A 45 7.924 8.316 1.249 1.00 15.00 C ATOM 557 CG LYS A 45 7.598 9.607 1.984 1.00 15.00 C ATOM 558 CD LYS A 45 6.160 9.621 2.481 1.00 15.00 C ATOM 559 CE LYS A 45 5.823 10.938 3.157 1.00 15.00 C ATOM 560 NZ LYS A 45 4.415 10.981 3.629 1.00 15.00 N1+ ATOM 0 H LYS A 45 9.040 6.361 -0.129 1.00 15.00 H new ATOM 0 HA LYS A 45 9.632 9.232 0.348 1.00 15.00 H new ATOM 0 HB2 LYS A 45 7.235 8.203 0.412 1.00 15.00 H new ATOM 0 HB3 LYS A 45 7.751 7.475 1.920 1.00 15.00 H new ATOM 0 HG2 LYS A 45 8.277 9.727 2.829 1.00 15.00 H new ATOM 0 HG3 LYS A 45 7.762 10.456 1.320 1.00 15.00 H new ATOM 0 HD2 LYS A 45 5.482 9.456 1.644 1.00 15.00 H new ATOM 0 HD3 LYS A 45 6.007 8.800 3.182 1.00 15.00 H new ATOM 0 HE2 LYS A 45 6.493 11.092 4.003 1.00 15.00 H new ATOM 0 HE3 LYS A 45 5.996 11.757 2.459 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 4.229 11.898 4.084 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 3.774 10.860 2.819 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 4.255 10.216 4.315 1.00 15.00 H new ATOM 574 N ILE A 46 10.161 8.402 3.023 1.00 15.00 N ATOM 575 CA ILE A 46 10.995 8.066 4.163 1.00 15.00 C ATOM 576 C ILE A 46 10.348 8.611 5.434 1.00 15.00 C ATOM 577 O ILE A 46 10.096 7.813 6.362 1.00 15.00 O ATOM 578 CB ILE A 46 12.458 8.584 3.980 1.00 15.00 C ATOM 579 CG1 ILE A 46 13.393 8.083 5.100 1.00 15.00 C ATOM 580 CG2 ILE A 46 12.504 10.105 3.876 1.00 15.00 C ATOM 581 CD1 ILE A 46 13.305 8.854 6.403 1.00 15.00 C ATOM 0 H ILE A 46 9.437 9.092 3.223 1.00 15.00 H new ATOM 0 HA ILE A 46 11.068 6.982 4.245 1.00 15.00 H new ATOM 0 HB ILE A 46 12.822 8.170 3.040 1.00 15.00 H new ATOM 0 HG12 ILE A 46 13.167 7.035 5.299 1.00 15.00 H new ATOM 0 HG13 ILE A 46 14.421 8.124 4.740 1.00 15.00 H new ATOM 0 HG21 ILE A 46 13.537 10.430 3.750 1.00 15.00 H new ATOM 0 HG22 ILE A 46 11.914 10.429 3.019 1.00 15.00 H new ATOM 0 HG23 ILE A 46 12.094 10.544 4.785 1.00 15.00 H new ATOM 0 HD11 ILE A 46 13.999 8.426 7.126 1.00 15.00 H new ATOM 0 HD12 ILE A 46 13.563 9.898 6.226 1.00 15.00 H new ATOM 0 HD13 ILE A 46 12.290 8.792 6.794 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -12.796 6.779 -8.394 1.00 15.00 N ATOM 595 CA THR B 112 -11.940 6.677 -7.198 1.00 15.00 C ATOM 596 C THR B 112 -10.845 5.635 -7.416 1.00 15.00 C ATOM 597 O THR B 112 -11.133 4.469 -7.689 1.00 15.00 O ATOM 598 CB THR B 112 -12.780 6.311 -5.960 1.00 15.00 C ATOM 599 OG1 THR B 112 -13.884 7.222 -5.844 1.00 15.00 O ATOM 600 CG2 THR B 112 -11.940 6.365 -4.693 1.00 15.00 C ATOM 0 HA THR B 112 -11.474 7.647 -7.027 1.00 15.00 H new ATOM 0 HB THR B 112 -13.149 5.293 -6.083 1.00 15.00 H new ATOM 0 HG1 THR B 112 -14.170 7.505 -6.738 1.00 15.00 H new ATOM 0 HG21 THR B 112 -12.559 6.102 -3.835 1.00 15.00 H new ATOM 0 HG22 THR B 112 -11.113 5.659 -4.774 1.00 15.00 H new ATOM 0 HG23 THR B 112 -11.545 7.372 -4.561 1.00 15.00 H new ATOM 608 N ALA B 113 -9.592 6.067 -7.310 1.00 15.00 N ATOM 609 CA ALA B 113 -8.455 5.190 -7.562 1.00 15.00 C ATOM 610 C ALA B 113 -8.128 4.295 -6.357 1.00 15.00 C ATOM 611 O ALA B 113 -8.066 3.077 -6.504 1.00 15.00 O ATOM 612 CB ALA B 113 -7.235 6.001 -7.986 1.00 15.00 C ATOM 0 H ALA B 113 -9.339 7.021 -7.051 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.736 4.527 -8.380 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -6.397 5.329 -8.169 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -7.464 6.553 -8.898 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -6.971 6.702 -7.194 1.00 15.00 H new ATOM 618 N PRO B 114 -7.902 4.867 -5.148 1.00 15.00 N ATOM 619 CA PRO B 114 -7.561 4.070 -3.963 1.00 15.00 C ATOM 620 C PRO B 114 -8.685 3.123 -3.548 1.00 15.00 C ATOM 621 O PRO B 114 -9.824 3.548 -3.330 1.00 15.00 O ATOM 622 CB PRO B 114 -7.315 5.115 -2.866 1.00 15.00 C ATOM 623 CG PRO B 114 -7.104 6.395 -3.591 1.00 15.00 C ATOM 624 CD PRO B 114 -7.946 6.304 -4.829 1.00 15.00 C ATOM 0 HA PRO B 114 -6.701 3.428 -4.154 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.165 5.182 -2.187 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.445 4.856 -2.262 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -7.400 7.246 -2.978 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -6.052 6.534 -3.842 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.965 6.648 -4.651 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.541 6.911 -5.639 1.00 15.00 H new ATOM 632 N PRO B 115 -8.367 1.826 -3.432 1.00 15.00 N ATOM 633 CA PRO B 115 -9.318 0.801 -2.993 1.00 15.00 C ATOM 634 C PRO B 115 -9.663 0.976 -1.519 1.00 15.00 C ATOM 635 O PRO B 115 -8.820 1.411 -0.732 1.00 15.00 O ATOM 636 CB PRO B 115 -8.558 -0.520 -3.212 1.00 15.00 C ATOM 637 CG PRO B 115 -7.367 -0.168 -4.036 1.00 15.00 C ATOM 638 CD PRO B 115 -7.045 1.255 -3.708 1.00 15.00 C ATOM 0 HA PRO B 115 -10.263 0.846 -3.535 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.260 -0.962 -2.261 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.184 -1.252 -3.722 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.526 -0.822 -3.805 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.579 -0.285 -5.099 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.382 1.332 -2.846 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -6.550 1.760 -4.537 1.00 15.00 H new ATOM 646 N GLU B 116 -10.887 0.629 -1.141 1.00 15.00 N ATOM 647 CA GLU B 116 -11.308 0.768 0.244 1.00 15.00 C ATOM 648 C GLU B 116 -10.541 -0.216 1.123 1.00 15.00 C ATOM 649 O GLU B 116 -10.612 -1.432 0.929 1.00 15.00 O ATOM 650 CB GLU B 116 -12.828 0.574 0.404 1.00 15.00 C ATOM 651 CG GLU B 116 -13.370 -0.747 -0.134 1.00 15.00 C ATOM 652 CD GLU B 116 -13.602 -0.729 -1.632 1.00 15.00 C ATOM 653 OE1 GLU B 116 -12.673 -1.078 -2.386 1.00 15.00 O ATOM 654 OE2 GLU B 116 -14.722 -0.376 -2.059 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.598 0.253 -1.768 1.00 15.00 H new ATOM 0 HA GLU B 116 -11.080 1.785 0.564 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.079 0.648 1.462 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.339 1.392 -0.103 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -12.670 -1.546 0.110 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -14.308 -0.980 0.370 1.00 15.00 H new ATOM 661 N TYR B 117 -9.808 0.319 2.084 1.00 15.00 N ATOM 662 CA TYR B 117 -8.958 -0.493 2.936 1.00 15.00 C ATOM 663 C TYR B 117 -9.704 -0.902 4.194 1.00 15.00 C ATOM 664 O TYR B 117 -10.221 -0.045 4.916 1.00 15.00 O ATOM 665 CB TYR B 117 -7.692 0.281 3.329 1.00 15.00 C ATOM 666 CG TYR B 117 -6.639 -0.585 3.984 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.882 -1.227 5.192 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.406 -0.771 3.388 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.929 -2.024 5.784 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.448 -1.567 3.977 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.716 -2.190 5.172 1.00 15.00 C ATOM 672 OH TYR B 117 -3.760 -2.973 5.759 1.00 15.00 O ATOM 0 H TYR B 117 -9.785 1.317 2.294 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.675 -1.385 2.377 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.268 0.746 2.439 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.964 1.087 4.010 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.839 -1.098 5.676 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.190 -0.286 2.448 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.136 -2.514 6.724 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.488 -1.701 3.500 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.134 -3.859 5.949 1.00 15.00 H new ATOM 682 N MET B 118 -9.725 -2.202 4.468 1.00 15.00 N ATOM 683 CA MET B 118 -10.308 -2.724 5.700 1.00 15.00 C ATOM 684 C MET B 118 -10.189 -4.237 5.761 1.00 15.00 C ATOM 685 O MET B 118 -11.181 -4.958 5.861 1.00 15.00 O ATOM 686 CB MET B 118 -11.776 -2.295 5.858 1.00 15.00 C ATOM 687 CG MET B 118 -12.658 -2.648 4.667 1.00 15.00 C ATOM 688 SD MET B 118 -14.375 -2.151 4.899 1.00 15.00 S ATOM 689 CE MET B 118 -15.083 -2.681 3.341 1.00 15.00 C ATOM 0 H MET B 118 -9.343 -2.918 3.850 1.00 15.00 H new ATOM 0 HA MET B 118 -9.744 -2.299 6.530 1.00 15.00 H new ATOM 0 HB2 MET B 118 -12.186 -2.764 6.752 1.00 15.00 H new ATOM 0 HB3 MET B 118 -11.813 -1.217 6.018 1.00 15.00 H new ATOM 0 HG2 MET B 118 -12.263 -2.167 3.772 1.00 15.00 H new ATOM 0 HG3 MET B 118 -12.616 -3.724 4.495 1.00 15.00 H new ATOM 0 HE1 MET B 118 -16.147 -2.444 3.325 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.584 -2.165 2.520 1.00 15.00 H new ATOM 0 HE3 MET B 118 -14.949 -3.757 3.228 1.00 15.00 H new ATOM 699 N GLU B 119 -8.964 -4.707 5.699 1.00 15.00 N ATOM 700 CA GLU B 119 -8.688 -6.130 5.837 1.00 15.00 C ATOM 701 C GLU B 119 -8.433 -6.449 7.302 1.00 15.00 C ATOM 702 O GLU B 119 -9.336 -6.883 8.021 1.00 15.00 O ATOM 703 CB GLU B 119 -7.478 -6.563 4.997 1.00 15.00 C ATOM 704 CG GLU B 119 -7.528 -6.122 3.543 1.00 15.00 C ATOM 705 CD GLU B 119 -6.899 -4.763 3.332 1.00 15.00 C ATOM 706 OE1 GLU B 119 -5.678 -4.715 3.073 1.00 15.00 O ATOM 707 OE2 GLU B 119 -7.616 -3.748 3.447 1.00 15.00 O1- ATOM 0 H GLU B 119 -8.137 -4.128 5.554 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.556 -6.680 5.473 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.573 -6.163 5.454 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.398 -7.650 5.031 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.013 -6.858 2.925 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -8.565 -6.095 3.210 1.00 15.00 H new ATOM 714 N ALA B 120 -7.208 -6.177 7.740 1.00 15.00 N ATOM 715 CA ALA B 120 -6.802 -6.370 9.125 1.00 15.00 C ATOM 716 C ALA B 120 -5.379 -5.868 9.317 1.00 15.00 C ATOM 717 O ALA B 120 -4.447 -6.510 8.785 1.00 15.00 O ATOM 718 CB ALA B 120 -6.907 -7.832 9.531 1.00 15.00 C ATOM 719 OXT ALA B 120 -5.196 -4.831 9.983 1.00 15.00 O ATOM 0 H ALA B 120 -6.467 -5.815 7.140 1.00 15.00 H new ATOM 0 HA ALA B 120 -7.475 -5.799 9.764 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -6.597 -7.944 10.570 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -7.939 -8.167 9.422 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.261 -8.434 8.893 1.00 15.00 H new TER 725 ALA B 120