USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 274 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= -5.49! K(o=-5.1!,f=-2.5) USER MOD Set 1.2: B 117 TYR OH : rot 10:sc= 0.416 USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= -0.0315 (180deg=-0.235) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -1.73! K(o=-1.7!,f=0) USER MOD Single : A 33 ASN : amide:sc= 0.911 K(o=0.91,f=-0.37) USER MOD Single : A 34 THR OG1 : rot 9:sc= 1.2 USER MOD Single : A 35 LYS NZ :NH3+ -179:sc= 0.772 (180deg=0.663) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 36:sc= 0.72 USER MOD Single : A 38 THR OG1 : rot -106:sc= 0.458 USER MOD Single : B 118 MET CE :methyl 159:sc= -0.223 (180deg=-0.895) USER MOD ----------------------------------------------------------------- ATOM 40 N PRO A 14 8.763 -0.437 3.592 1.00 15.00 N ATOM 41 CA PRO A 14 8.191 0.455 4.599 1.00 15.00 C ATOM 42 C PRO A 14 7.436 -0.342 5.661 1.00 15.00 C ATOM 43 O PRO A 14 6.869 -1.396 5.366 1.00 15.00 O ATOM 44 CB PRO A 14 7.232 1.349 3.799 1.00 15.00 C ATOM 45 CG PRO A 14 7.099 0.701 2.465 1.00 15.00 C ATOM 46 CD PRO A 14 8.388 -0.022 2.239 1.00 15.00 C ATOM 0 HA PRO A 14 8.948 1.028 5.135 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.264 1.428 4.295 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.626 2.361 3.706 1.00 15.00 H new ATOM 0 HG2 PRO A 14 6.255 0.012 2.446 1.00 15.00 H new ATOM 0 HG3 PRO A 14 6.923 1.442 1.685 1.00 15.00 H new ATOM 0 HD2 PRO A 14 8.262 -0.876 1.573 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.142 0.624 1.790 1.00 15.00 H new ATOM 54 N LYS A 15 7.421 0.184 6.880 1.00 15.00 N ATOM 55 CA LYS A 15 6.883 -0.525 8.042 1.00 15.00 C ATOM 56 C LYS A 15 5.459 -1.043 7.822 1.00 15.00 C ATOM 57 O LYS A 15 4.496 -0.280 7.860 1.00 15.00 O ATOM 58 CB LYS A 15 6.912 0.389 9.269 1.00 15.00 C ATOM 59 CG LYS A 15 8.308 0.875 9.644 1.00 15.00 C ATOM 60 CD LYS A 15 9.174 -0.253 10.184 1.00 15.00 C ATOM 61 CE LYS A 15 8.652 -0.771 11.518 1.00 15.00 C ATOM 62 NZ LYS A 15 8.700 0.269 12.579 1.00 15.00 N1+ ATOM 0 H LYS A 15 7.781 1.114 7.094 1.00 15.00 H new ATOM 0 HA LYS A 15 7.519 -1.396 8.201 1.00 15.00 H new ATOM 0 HB2 LYS A 15 6.275 1.253 9.081 1.00 15.00 H new ATOM 0 HB3 LYS A 15 6.483 -0.144 10.118 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.787 1.314 8.769 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.229 1.663 10.393 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.202 -1.069 9.462 1.00 15.00 H new ATOM 0 HD3 LYS A 15 10.198 0.100 10.306 1.00 15.00 H new ATOM 0 HE2 LYS A 15 7.625 -1.116 11.396 1.00 15.00 H new ATOM 0 HE3 LYS A 15 9.243 -1.632 11.828 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 8.583 -0.179 13.510 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.617 0.759 12.543 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 7.934 0.956 12.427 1.00 15.00 H new ATOM 76 N GLY A 16 5.352 -2.341 7.552 1.00 15.00 N ATOM 77 CA GLY A 16 4.062 -3.004 7.544 1.00 15.00 C ATOM 78 C GLY A 16 3.256 -2.801 6.275 1.00 15.00 C ATOM 79 O GLY A 16 2.026 -2.811 6.324 1.00 15.00 O ATOM 0 H GLY A 16 6.143 -2.948 7.337 1.00 15.00 H new ATOM 0 HA2 GLY A 16 4.216 -4.073 7.694 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.478 -2.644 8.391 1.00 15.00 H new ATOM 83 N TRP A 17 3.922 -2.632 5.138 1.00 15.00 N ATOM 84 CA TRP A 17 3.210 -2.486 3.870 1.00 15.00 C ATOM 85 C TRP A 17 3.319 -3.749 3.026 1.00 15.00 C ATOM 86 O TRP A 17 4.404 -4.301 2.841 1.00 15.00 O ATOM 87 CB TRP A 17 3.741 -1.304 3.058 1.00 15.00 C ATOM 88 CG TRP A 17 3.558 0.027 3.707 1.00 15.00 C ATOM 89 CD1 TRP A 17 4.335 0.546 4.691 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.558 1.019 3.414 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.918 1.806 5.013 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.822 2.121 4.252 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.471 1.099 2.526 1.00 15.00 C ATOM 94 CZ2 TRP A 17 2.050 3.279 4.228 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.709 2.245 2.510 1.00 15.00 C ATOM 96 CH2 TRP A 17 1.004 3.325 3.349 1.00 15.00 C ATOM 0 H TRP A 17 4.939 -2.593 5.066 1.00 15.00 H new ATOM 0 HA TRP A 17 2.165 -2.306 4.121 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.803 -1.458 2.868 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.243 -1.293 2.089 1.00 15.00 H new ATOM 0 HD1 TRP A 17 5.166 0.035 5.154 1.00 15.00 H new ATOM 0 HE1 TRP A 17 4.352 2.414 5.707 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.238 0.275 1.868 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 2.269 4.111 4.880 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.133 2.312 1.837 1.00 15.00 H new ATOM 0 HH2 TRP A 17 0.392 4.214 3.301 1.00 15.00 H new ATOM 107 N GLU A 18 2.184 -4.178 2.504 1.00 15.00 N ATOM 108 CA GLU A 18 2.115 -5.315 1.597 1.00 15.00 C ATOM 109 C GLU A 18 1.803 -4.813 0.193 1.00 15.00 C ATOM 110 O GLU A 18 1.135 -3.790 0.032 1.00 15.00 O ATOM 111 CB GLU A 18 1.030 -6.286 2.080 1.00 15.00 C ATOM 112 CG GLU A 18 0.847 -7.522 1.224 1.00 15.00 C ATOM 113 CD GLU A 18 2.116 -8.338 1.098 1.00 15.00 C ATOM 114 OE1 GLU A 18 2.984 -7.978 0.278 1.00 15.00 O ATOM 115 OE2 GLU A 18 2.253 -9.344 1.825 1.00 15.00 O1- ATOM 0 H GLU A 18 1.280 -3.748 2.696 1.00 15.00 H new ATOM 0 HA GLU A 18 3.069 -5.842 1.579 1.00 15.00 H new ATOM 0 HB2 GLU A 18 1.270 -6.599 3.096 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.081 -5.752 2.127 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.061 -8.144 1.654 1.00 15.00 H new ATOM 0 HG3 GLU A 18 0.511 -7.225 0.231 1.00 15.00 H new ATOM 122 N VAL A 19 2.279 -5.521 -0.814 1.00 15.00 N ATOM 123 CA VAL A 19 2.022 -5.135 -2.189 1.00 15.00 C ATOM 124 C VAL A 19 0.934 -6.024 -2.795 1.00 15.00 C ATOM 125 O VAL A 19 1.188 -7.146 -3.233 1.00 15.00 O ATOM 126 CB VAL A 19 3.315 -5.163 -3.050 1.00 15.00 C ATOM 127 CG1 VAL A 19 4.003 -6.522 -2.994 1.00 15.00 C ATOM 128 CG2 VAL A 19 3.012 -4.770 -4.487 1.00 15.00 C ATOM 0 H VAL A 19 2.844 -6.364 -0.707 1.00 15.00 H new ATOM 0 HA VAL A 19 1.667 -4.105 -2.186 1.00 15.00 H new ATOM 0 HB VAL A 19 4.005 -4.432 -2.629 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.903 -6.500 -3.609 1.00 15.00 H new ATOM 0 HG12 VAL A 19 4.274 -6.751 -1.963 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.325 -7.289 -3.370 1.00 15.00 H new ATOM 0 HG21 VAL A 19 3.931 -4.796 -5.073 1.00 15.00 H new ATOM 0 HG22 VAL A 19 2.291 -5.469 -4.911 1.00 15.00 H new ATOM 0 HG23 VAL A 19 2.596 -3.763 -4.509 1.00 15.00 H new ATOM 138 N ARG A 20 -0.295 -5.531 -2.774 1.00 15.00 N ATOM 139 CA ARG A 20 -1.407 -6.265 -3.351 1.00 15.00 C ATOM 140 C ARG A 20 -1.626 -5.780 -4.778 1.00 15.00 C ATOM 141 O ARG A 20 -1.731 -4.577 -5.023 1.00 15.00 O ATOM 142 CB ARG A 20 -2.681 -6.075 -2.518 1.00 15.00 C ATOM 143 CG ARG A 20 -3.718 -7.166 -2.753 1.00 15.00 C ATOM 144 CD ARG A 20 -5.092 -6.804 -2.197 1.00 15.00 C ATOM 145 NE ARG A 20 -5.091 -6.555 -0.750 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.060 -5.881 -0.118 1.00 15.00 C ATOM 147 NH1 ARG A 20 -7.091 -5.395 -0.802 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -6.007 -5.692 1.196 1.00 15.00 N ATOM 0 H ARG A 20 -0.545 -4.630 -2.366 1.00 15.00 H new ATOM 0 HA ARG A 20 -1.173 -7.330 -3.355 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.417 -6.055 -1.461 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -3.121 -5.106 -2.755 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -3.803 -7.356 -3.823 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.376 -8.092 -2.290 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.460 -5.916 -2.710 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -5.789 -7.612 -2.418 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.312 -6.914 -0.198 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -7.145 -5.535 -1.811 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.828 -4.882 -0.318 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -5.223 -6.062 1.733 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -6.751 -5.177 1.668 1.00 15.00 H new ATOM 162 N HIS A 21 -1.687 -6.704 -5.719 1.00 15.00 N ATOM 163 CA HIS A 21 -1.804 -6.339 -7.122 1.00 15.00 C ATOM 164 C HIS A 21 -3.268 -6.223 -7.527 1.00 15.00 C ATOM 165 O HIS A 21 -4.002 -7.212 -7.535 1.00 15.00 O ATOM 166 CB HIS A 21 -1.091 -7.363 -8.008 1.00 15.00 C ATOM 167 CG HIS A 21 -0.599 -6.795 -9.301 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.334 -6.815 -10.463 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.566 -6.180 -9.606 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.646 -6.237 -11.426 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.515 -5.842 -10.934 1.00 15.00 N ATOM 0 H HIS A 21 -1.658 -7.708 -5.541 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.327 -5.369 -7.260 1.00 15.00 H new ATOM 0 HB2 HIS A 21 -0.247 -7.781 -7.459 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.773 -8.187 -8.219 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.385 -5.990 -8.929 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.975 -6.108 -12.446 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.251 -5.365 -11.455 1.00 15.00 H new ATOM 180 N ALA A 22 -3.684 -5.009 -7.857 1.00 15.00 N ATOM 181 CA ALA A 22 -5.058 -4.747 -8.259 1.00 15.00 C ATOM 182 C ALA A 22 -5.227 -4.943 -9.761 1.00 15.00 C ATOM 183 O ALA A 22 -4.256 -4.851 -10.519 1.00 15.00 O ATOM 184 CB ALA A 22 -5.458 -3.327 -7.876 1.00 15.00 C ATOM 0 H ALA A 22 -3.084 -4.184 -7.854 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.705 -5.454 -7.740 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.488 -3.144 -8.182 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.373 -3.204 -6.796 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.799 -2.616 -8.375 1.00 15.00 H new ATOM 190 N PRO A 23 -6.471 -5.192 -10.216 1.00 15.00 N ATOM 191 CA PRO A 23 -6.792 -5.328 -11.645 1.00 15.00 C ATOM 192 C PRO A 23 -6.610 -4.017 -12.412 1.00 15.00 C ATOM 193 O PRO A 23 -6.883 -3.939 -13.607 1.00 15.00 O ATOM 194 CB PRO A 23 -8.270 -5.746 -11.653 1.00 15.00 C ATOM 195 CG PRO A 23 -8.565 -6.194 -10.262 1.00 15.00 C ATOM 196 CD PRO A 23 -7.661 -5.395 -9.375 1.00 15.00 C ATOM 0 HA PRO A 23 -6.132 -6.043 -12.136 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.912 -4.913 -11.942 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -8.447 -6.548 -12.369 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.611 -6.023 -10.010 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -8.380 -7.262 -10.148 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -8.115 -4.448 -9.083 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -7.420 -5.930 -8.456 1.00 15.00 H new ATOM 204 N ASN A 24 -6.132 -2.995 -11.714 1.00 15.00 N ATOM 205 CA ASN A 24 -5.874 -1.690 -12.316 1.00 15.00 C ATOM 206 C ASN A 24 -4.578 -1.705 -13.115 1.00 15.00 C ATOM 207 O ASN A 24 -4.125 -0.666 -13.595 1.00 15.00 O ATOM 208 CB ASN A 24 -5.799 -0.609 -11.233 1.00 15.00 C ATOM 209 CG ASN A 24 -7.136 -0.355 -10.564 1.00 15.00 C ATOM 210 OD1 ASN A 24 -7.946 0.430 -11.052 1.00 15.00 O ATOM 211 ND2 ASN A 24 -7.366 -0.998 -9.429 1.00 15.00 N ATOM 0 H ASN A 24 -5.913 -3.045 -10.719 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.698 -1.464 -12.993 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -5.071 -0.907 -10.478 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -5.437 0.319 -11.676 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -8.241 -0.849 -8.927 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -6.668 -1.642 -9.057 1.00 15.00 H new ATOM 218 N GLY A 25 -4.005 -2.896 -13.284 1.00 15.00 N ATOM 219 CA GLY A 25 -2.669 -3.005 -13.832 1.00 15.00 C ATOM 220 C GLY A 25 -1.696 -2.299 -12.928 1.00 15.00 C ATOM 221 O GLY A 25 -0.672 -1.773 -13.363 1.00 15.00 O ATOM 0 H GLY A 25 -4.446 -3.786 -13.050 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -2.391 -4.054 -13.934 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -2.637 -2.568 -14.830 1.00 15.00 H new ATOM 225 N ARG A 26 -2.039 -2.312 -11.650 1.00 15.00 N ATOM 226 CA ARG A 26 -1.376 -1.502 -10.662 1.00 15.00 C ATOM 227 C ARG A 26 -1.284 -2.243 -9.332 1.00 15.00 C ATOM 228 O ARG A 26 -2.282 -2.777 -8.846 1.00 15.00 O ATOM 229 CB ARG A 26 -2.163 -0.202 -10.454 1.00 15.00 C ATOM 230 CG ARG A 26 -1.542 0.696 -9.419 1.00 15.00 C ATOM 231 CD ARG A 26 -0.288 1.337 -9.957 1.00 15.00 C ATOM 232 NE ARG A 26 0.575 1.813 -8.891 1.00 15.00 N ATOM 233 CZ ARG A 26 1.900 1.891 -9.016 1.00 15.00 C ATOM 234 NH1 ARG A 26 2.474 1.569 -10.170 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 2.651 2.301 -8.007 1.00 15.00 N ATOM 0 H ARG A 26 -2.790 -2.891 -11.275 1.00 15.00 H new ATOM 0 HA ARG A 26 -0.369 -1.280 -11.016 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -2.228 0.334 -11.401 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -3.183 -0.444 -10.154 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -2.254 1.467 -9.125 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -1.307 0.120 -8.524 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.254 0.617 -10.569 1.00 15.00 H new ATOM 0 HD3 ARG A 26 -0.556 2.170 -10.607 1.00 15.00 H new ATOM 0 HE ARG A 26 0.150 2.100 -8.009 1.00 15.00 H new ATOM 0 HH11 ARG A 26 1.901 1.263 -10.957 1.00 15.00 H new ATOM 0 HH12 ARG A 26 3.487 1.627 -10.269 1.00 15.00 H new ATOM 0 HH21 ARG A 26 2.217 2.562 -7.121 1.00 15.00 H new ATOM 0 HH22 ARG A 26 3.664 2.356 -8.115 1.00 15.00 H new ATOM 249 N PRO A 27 -0.095 -2.285 -8.723 1.00 15.00 N ATOM 250 CA PRO A 27 0.069 -2.744 -7.352 1.00 15.00 C ATOM 251 C PRO A 27 -0.073 -1.587 -6.363 1.00 15.00 C ATOM 252 O PRO A 27 0.648 -0.590 -6.455 1.00 15.00 O ATOM 253 CB PRO A 27 1.507 -3.280 -7.318 1.00 15.00 C ATOM 254 CG PRO A 27 2.124 -2.939 -8.642 1.00 15.00 C ATOM 255 CD PRO A 27 1.198 -1.977 -9.334 1.00 15.00 C ATOM 0 HA PRO A 27 -0.680 -3.485 -7.072 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.069 -2.828 -6.501 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.515 -4.357 -7.153 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.108 -2.492 -8.503 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.264 -3.837 -9.243 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.490 -0.940 -9.165 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.184 -2.132 -10.413 1.00 15.00 H new ATOM 263 N PHE A 28 -1.017 -1.709 -5.438 1.00 15.00 N ATOM 264 CA PHE A 28 -1.231 -0.671 -4.442 1.00 15.00 C ATOM 265 C PHE A 28 -0.604 -1.093 -3.113 1.00 15.00 C ATOM 266 O PHE A 28 -0.687 -2.258 -2.712 1.00 15.00 O ATOM 267 CB PHE A 28 -2.726 -0.355 -4.273 1.00 15.00 C ATOM 268 CG PHE A 28 -3.576 -1.485 -3.762 1.00 15.00 C ATOM 269 CD1 PHE A 28 -4.020 -2.479 -4.616 1.00 15.00 C ATOM 270 CD2 PHE A 28 -3.957 -1.534 -2.432 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.822 -3.502 -4.149 1.00 15.00 C ATOM 272 CE2 PHE A 28 -4.756 -2.556 -1.964 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.191 -3.535 -2.823 1.00 15.00 C ATOM 0 H PHE A 28 -1.642 -2.511 -5.358 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.747 0.243 -4.785 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.826 0.488 -3.590 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -3.122 -0.033 -5.236 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -3.737 -2.455 -5.658 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -3.625 -0.763 -1.753 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -5.159 -4.275 -4.823 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.039 -2.586 -0.922 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.823 -4.331 -2.458 1.00 15.00 H new ATOM 283 N PHE A 29 0.010 -0.139 -2.438 1.00 15.00 N ATOM 284 CA PHE A 29 0.752 -0.402 -1.210 1.00 15.00 C ATOM 285 C PHE A 29 -0.159 -0.278 -0.006 1.00 15.00 C ATOM 286 O PHE A 29 -0.951 0.665 0.074 1.00 15.00 O ATOM 287 CB PHE A 29 1.897 0.595 -1.108 1.00 15.00 C ATOM 288 CG PHE A 29 2.805 0.534 -2.298 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.800 -0.428 -2.382 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.638 1.416 -3.353 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.611 -0.510 -3.498 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.450 1.344 -4.469 1.00 15.00 C ATOM 293 CZ PHE A 29 4.437 0.378 -4.542 1.00 15.00 C ATOM 0 H PHE A 29 0.011 0.841 -2.722 1.00 15.00 H new ATOM 0 HA PHE A 29 1.148 -1.417 -1.232 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.492 1.603 -1.013 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.472 0.395 -0.204 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.943 -1.121 -1.566 1.00 15.00 H new ATOM 0 HD2 PHE A 29 1.865 2.168 -3.303 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.379 -1.267 -3.554 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.314 2.041 -5.283 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.071 0.318 -5.414 1.00 15.00 H new ATOM 303 N ILE A 30 -0.049 -1.203 0.944 1.00 15.00 N ATOM 304 CA ILE A 30 -0.967 -1.187 2.075 1.00 15.00 C ATOM 305 C ILE A 30 -0.309 -1.377 3.439 1.00 15.00 C ATOM 306 O ILE A 30 0.397 -2.354 3.678 1.00 15.00 O ATOM 307 CB ILE A 30 -2.077 -2.246 1.913 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.476 -3.631 1.683 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.004 -1.886 0.778 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.505 -4.736 1.572 1.00 15.00 C ATOM 0 H ILE A 30 0.645 -1.951 0.955 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.385 -0.181 2.060 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.655 -2.267 2.837 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -0.880 -3.610 0.771 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -0.796 -3.862 2.503 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -3.778 -2.648 0.684 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.468 -0.921 0.980 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.437 -1.829 -0.151 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.000 -5.688 1.409 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.086 -4.786 2.493 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.171 -4.530 0.734 1.00 15.00 H new ATOM 322 N ASP A 31 -0.595 -0.432 4.332 1.00 15.00 N ATOM 323 CA ASP A 31 -0.135 -0.481 5.716 1.00 15.00 C ATOM 324 C ASP A 31 -1.151 -1.203 6.589 1.00 15.00 C ATOM 325 O ASP A 31 -2.320 -0.813 6.652 1.00 15.00 O ATOM 326 CB ASP A 31 0.075 0.934 6.262 1.00 15.00 C ATOM 327 CG ASP A 31 -0.002 0.979 7.775 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.943 0.520 8.436 1.00 15.00 O ATOM 329 OD2 ASP A 31 -1.031 1.452 8.310 1.00 15.00 O1- ATOM 0 H ASP A 31 -1.155 0.392 4.114 1.00 15.00 H new ATOM 0 HA ASP A 31 0.811 -1.022 5.736 1.00 15.00 H new ATOM 0 HB2 ASP A 31 1.047 1.307 5.938 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.678 1.600 5.841 1.00 15.00 H new ATOM 334 N HIS A 32 -0.694 -2.229 7.289 1.00 15.00 N ATOM 335 CA HIS A 32 -1.588 -3.059 8.088 1.00 15.00 C ATOM 336 C HIS A 32 -1.667 -2.555 9.526 1.00 15.00 C ATOM 337 O HIS A 32 -2.398 -3.116 10.345 1.00 15.00 O ATOM 338 CB HIS A 32 -1.115 -4.517 8.082 1.00 15.00 C ATOM 339 CG HIS A 32 -0.757 -5.029 6.721 1.00 15.00 C ATOM 340 ND1 HIS A 32 0.543 -5.232 6.323 1.00 15.00 N ATOM 341 CD2 HIS A 32 -1.523 -5.348 5.653 1.00 15.00 C ATOM 342 CE1 HIS A 32 0.555 -5.642 5.074 1.00 15.00 C ATOM 343 NE2 HIS A 32 -0.686 -5.729 4.648 1.00 15.00 N ATOM 0 H HIS A 32 0.287 -2.508 7.322 1.00 15.00 H new ATOM 0 HA HIS A 32 -2.581 -3.000 7.642 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.248 -4.611 8.735 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -1.900 -5.146 8.502 1.00 15.00 H new ATOM 0 HD1 HIS A 32 1.368 -5.087 6.905 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -2.601 -5.308 5.606 1.00 15.00 H new ATOM 0 HE1 HIS A 32 1.437 -5.870 4.494 1.00 15.00 H new ATOM 352 N ASN A 33 -0.924 -1.497 9.836 1.00 15.00 N ATOM 353 CA ASN A 33 -0.893 -0.973 11.197 1.00 15.00 C ATOM 354 C ASN A 33 -2.083 -0.055 11.446 1.00 15.00 C ATOM 355 O ASN A 33 -2.724 -0.128 12.495 1.00 15.00 O ATOM 356 CB ASN A 33 0.410 -0.213 11.487 1.00 15.00 C ATOM 357 CG ASN A 33 1.659 -1.056 11.294 1.00 15.00 C ATOM 358 OD1 ASN A 33 2.075 -1.794 12.191 1.00 15.00 O ATOM 359 ND2 ASN A 33 2.280 -0.939 10.133 1.00 15.00 N ATOM 0 H ASN A 33 -0.341 -0.990 9.170 1.00 15.00 H new ATOM 0 HA ASN A 33 -0.946 -1.829 11.870 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.465 0.659 10.835 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.385 0.156 12.512 1.00 15.00 H new ATOM 0 HD21 ASN A 33 3.133 -1.469 9.955 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.906 -0.319 9.415 1.00 15.00 H new ATOM 366 N THR A 34 -2.372 0.816 10.487 1.00 15.00 N ATOM 367 CA THR A 34 -3.443 1.790 10.642 1.00 15.00 C ATOM 368 C THR A 34 -4.439 1.728 9.482 1.00 15.00 C ATOM 369 O THR A 34 -5.289 2.607 9.344 1.00 15.00 O ATOM 370 CB THR A 34 -2.875 3.223 10.756 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.960 3.493 9.681 1.00 15.00 O ATOM 372 CG2 THR A 34 -2.168 3.423 12.088 1.00 15.00 C ATOM 0 H THR A 34 -1.880 0.867 9.595 1.00 15.00 H new ATOM 0 HA THR A 34 -3.969 1.537 11.562 1.00 15.00 H new ATOM 0 HB THR A 34 -3.713 3.917 10.694 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.999 2.764 9.027 1.00 15.00 H new ATOM 0 HG21 THR A 34 -1.777 4.439 12.144 1.00 15.00 H new ATOM 0 HG22 THR A 34 -2.874 3.261 12.903 1.00 15.00 H new ATOM 0 HG23 THR A 34 -1.346 2.713 12.174 1.00 15.00 H new ATOM 380 N LYS A 35 -4.350 0.665 8.681 1.00 15.00 N ATOM 381 CA LYS A 35 -5.171 0.495 7.492 1.00 15.00 C ATOM 382 C LYS A 35 -5.159 1.740 6.601 1.00 15.00 C ATOM 383 O LYS A 35 -6.078 2.558 6.632 1.00 15.00 O ATOM 384 CB LYS A 35 -6.604 0.099 7.868 1.00 15.00 C ATOM 385 CG LYS A 35 -6.666 -1.083 8.825 1.00 15.00 C ATOM 386 CD LYS A 35 -8.021 -1.766 8.785 1.00 15.00 C ATOM 387 CE LYS A 35 -8.159 -2.803 9.888 1.00 15.00 C ATOM 388 NZ LYS A 35 -6.983 -3.714 9.967 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.701 -0.104 8.844 1.00 15.00 H new ATOM 0 HA LYS A 35 -4.733 -0.317 6.911 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.103 0.954 8.324 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.157 -0.146 6.961 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -5.888 -1.802 8.567 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -6.460 -0.741 9.839 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -8.808 -1.019 8.887 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -8.159 -2.245 7.816 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -8.286 -2.296 10.845 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -9.060 -3.392 9.717 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -7.135 -4.412 10.723 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -6.864 -4.207 9.059 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -6.128 -3.160 10.174 1.00 15.00 H new ATOM 402 N THR A 36 -4.086 1.893 5.840 1.00 15.00 N ATOM 403 CA THR A 36 -3.968 2.982 4.884 1.00 15.00 C ATOM 404 C THR A 36 -3.265 2.484 3.621 1.00 15.00 C ATOM 405 O THR A 36 -2.451 1.560 3.681 1.00 15.00 O ATOM 406 CB THR A 36 -3.212 4.191 5.482 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.171 5.264 4.537 1.00 15.00 O ATOM 408 CG2 THR A 36 -1.797 3.814 5.890 1.00 15.00 C ATOM 0 H THR A 36 -3.278 1.271 5.867 1.00 15.00 H new ATOM 0 HA THR A 36 -4.973 3.321 4.631 1.00 15.00 H new ATOM 0 HB THR A 36 -3.751 4.511 6.374 1.00 15.00 H new ATOM 0 HG1 THR A 36 -2.692 6.025 4.927 1.00 15.00 H new ATOM 0 HG21 THR A 36 -1.294 4.687 6.306 1.00 15.00 H new ATOM 0 HG22 THR A 36 -1.833 3.024 6.640 1.00 15.00 H new ATOM 0 HG23 THR A 36 -1.248 3.461 5.017 1.00 15.00 H new ATOM 416 N THR A 37 -3.592 3.073 2.481 1.00 15.00 N ATOM 417 CA THR A 37 -3.083 2.588 1.210 1.00 15.00 C ATOM 418 C THR A 37 -2.651 3.743 0.310 1.00 15.00 C ATOM 419 O THR A 37 -3.191 4.845 0.392 1.00 15.00 O ATOM 420 CB THR A 37 -4.137 1.721 0.481 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.579 1.163 -0.715 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.375 2.537 0.134 1.00 15.00 C ATOM 0 H THR A 37 -4.206 3.885 2.411 1.00 15.00 H new ATOM 0 HA THR A 37 -2.211 1.971 1.426 1.00 15.00 H new ATOM 0 HB THR A 37 -4.430 0.916 1.155 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.636 0.942 -0.564 1.00 15.00 H new ATOM 0 HG21 THR A 37 -6.098 1.902 -0.377 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.820 2.930 1.048 1.00 15.00 H new ATOM 0 HG23 THR A 37 -5.094 3.365 -0.518 1.00 15.00 H new ATOM 430 N THR A 38 -1.664 3.483 -0.535 1.00 15.00 N ATOM 431 CA THR A 38 -1.156 4.484 -1.453 1.00 15.00 C ATOM 432 C THR A 38 -0.736 3.846 -2.770 1.00 15.00 C ATOM 433 O THR A 38 -0.288 2.698 -2.798 1.00 15.00 O ATOM 434 CB THR A 38 0.032 5.258 -0.836 1.00 15.00 C ATOM 435 OG1 THR A 38 0.604 6.146 -1.803 1.00 15.00 O ATOM 436 CG2 THR A 38 1.104 4.308 -0.322 1.00 15.00 C ATOM 0 H THR A 38 -1.198 2.578 -0.601 1.00 15.00 H new ATOM 0 HA THR A 38 -1.962 5.191 -1.647 1.00 15.00 H new ATOM 0 HB THR A 38 -0.351 5.835 0.006 1.00 15.00 H new ATOM 0 HG1 THR A 38 1.460 5.784 -2.113 1.00 15.00 H new ATOM 0 HG21 THR A 38 1.925 4.883 0.106 1.00 15.00 H new ATOM 0 HG22 THR A 38 0.678 3.659 0.443 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.477 3.700 -1.146 1.00 15.00 H new ATOM 444 N TRP A 39 -0.911 4.577 -3.868 1.00 15.00 N ATOM 445 CA TRP A 39 -0.450 4.109 -5.164 1.00 15.00 C ATOM 446 C TRP A 39 1.022 4.442 -5.340 1.00 15.00 C ATOM 447 O TRP A 39 1.752 3.720 -6.010 1.00 15.00 O ATOM 448 CB TRP A 39 -1.253 4.729 -6.311 1.00 15.00 C ATOM 449 CG TRP A 39 -2.730 4.496 -6.222 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.659 5.360 -5.716 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.456 3.334 -6.655 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.911 4.810 -5.799 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.817 3.570 -6.371 1.00 15.00 C ATOM 454 CE3 TRP A 39 -3.096 2.117 -7.254 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.812 2.643 -6.661 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -4.095 1.200 -7.539 1.00 15.00 C ATOM 457 CH2 TRP A 39 -5.435 1.468 -7.243 1.00 15.00 C ATOM 0 H TRP A 39 -1.366 5.490 -3.883 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.595 3.029 -5.195 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -1.066 5.803 -6.332 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.889 4.324 -7.255 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.438 6.336 -5.309 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.774 5.253 -5.485 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -2.064 1.900 -7.487 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.848 2.846 -6.433 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.833 0.259 -7.999 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -6.187 0.730 -7.480 1.00 15.00 H new ATOM 468 N GLU A 40 1.450 5.554 -4.754 1.00 15.00 N ATOM 469 CA GLU A 40 2.845 5.948 -4.822 1.00 15.00 C ATOM 470 C GLU A 40 3.631 5.196 -3.758 1.00 15.00 C ATOM 471 O GLU A 40 3.157 5.019 -2.636 1.00 15.00 O ATOM 472 CB GLU A 40 3.008 7.465 -4.661 1.00 15.00 C ATOM 473 CG GLU A 40 2.577 8.011 -3.312 1.00 15.00 C ATOM 474 CD GLU A 40 2.932 9.472 -3.151 1.00 15.00 C ATOM 475 OE1 GLU A 40 4.135 9.796 -3.195 1.00 15.00 O1- ATOM 476 OE2 GLU A 40 2.014 10.307 -2.999 1.00 15.00 O ATOM 0 H GLU A 40 0.852 6.193 -4.230 1.00 15.00 H new ATOM 0 HA GLU A 40 3.236 5.690 -5.806 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.054 7.723 -4.825 1.00 15.00 H new ATOM 0 HB3 GLU A 40 2.431 7.963 -5.440 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.500 7.885 -3.197 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.052 7.433 -2.519 1.00 15.00 H new ATOM 483 N ASP A 41 4.826 4.767 -4.123 1.00 15.00 N ATOM 484 CA ASP A 41 5.623 3.880 -3.286 1.00 15.00 C ATOM 485 C ASP A 41 6.112 4.566 -2.008 1.00 15.00 C ATOM 486 O ASP A 41 6.895 5.518 -2.059 1.00 15.00 O ATOM 487 CB ASP A 41 6.811 3.354 -4.090 1.00 15.00 C ATOM 488 CG ASP A 41 7.628 2.333 -3.330 1.00 15.00 C ATOM 489 OD1 ASP A 41 7.100 1.727 -2.377 1.00 15.00 O1- ATOM 490 OD2 ASP A 41 8.806 2.128 -3.689 1.00 15.00 O ATOM 0 H ASP A 41 5.272 5.021 -5.004 1.00 15.00 H new ATOM 0 HA ASP A 41 4.984 3.052 -2.977 1.00 15.00 H new ATOM 0 HB2 ASP A 41 6.448 2.906 -5.015 1.00 15.00 H new ATOM 0 HB3 ASP A 41 7.452 4.190 -4.371 1.00 15.00 H new ATOM 495 N PRO A 42 5.653 4.077 -0.840 1.00 15.00 N ATOM 496 CA PRO A 42 6.096 4.574 0.464 1.00 15.00 C ATOM 497 C PRO A 42 7.484 4.062 0.832 1.00 15.00 C ATOM 498 O PRO A 42 8.073 4.480 1.825 1.00 15.00 O ATOM 499 CB PRO A 42 5.048 4.024 1.428 1.00 15.00 C ATOM 500 CG PRO A 42 4.585 2.763 0.787 1.00 15.00 C ATOM 501 CD PRO A 42 4.649 3.004 -0.698 1.00 15.00 C ATOM 0 HA PRO A 42 6.179 5.661 0.483 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.474 3.836 2.414 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.226 4.726 1.565 1.00 15.00 H new ATOM 0 HG2 PRO A 42 5.219 1.924 1.074 1.00 15.00 H new ATOM 0 HG3 PRO A 42 3.570 2.517 1.099 1.00 15.00 H new ATOM 0 HD2 PRO A 42 4.947 2.104 -1.236 1.00 15.00 H new ATOM 0 HD3 PRO A 42 3.681 3.308 -1.096 1.00 15.00 H new ATOM 618 N PRO B 114 -8.172 5.412 -4.947 1.00 15.00 N ATOM 619 CA PRO B 114 -7.569 4.570 -3.906 1.00 15.00 C ATOM 620 C PRO B 114 -8.605 3.677 -3.225 1.00 15.00 C ATOM 621 O PRO B 114 -9.640 4.155 -2.754 1.00 15.00 O ATOM 622 CB PRO B 114 -6.980 5.578 -2.908 1.00 15.00 C ATOM 623 CG PRO B 114 -7.630 6.880 -3.233 1.00 15.00 C ATOM 624 CD PRO B 114 -7.920 6.840 -4.702 1.00 15.00 C ATOM 0 HA PRO B 114 -6.823 3.888 -4.315 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -7.188 5.281 -1.880 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -5.897 5.643 -3.008 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -8.546 7.013 -2.658 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -6.975 7.716 -2.987 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -8.783 7.453 -4.960 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.080 7.209 -5.290 1.00 15.00 H new ATOM 632 N PRO B 115 -8.333 2.366 -3.163 1.00 15.00 N ATOM 633 CA PRO B 115 -9.262 1.390 -2.588 1.00 15.00 C ATOM 634 C PRO B 115 -9.446 1.586 -1.087 1.00 15.00 C ATOM 635 O PRO B 115 -8.471 1.768 -0.353 1.00 15.00 O ATOM 636 CB PRO B 115 -8.588 0.044 -2.874 1.00 15.00 C ATOM 637 CG PRO B 115 -7.143 0.365 -3.021 1.00 15.00 C ATOM 638 CD PRO B 115 -7.088 1.734 -3.632 1.00 15.00 C ATOM 0 HA PRO B 115 -10.262 1.478 -3.013 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -8.755 -0.663 -2.061 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -8.986 -0.413 -3.780 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -6.638 0.347 -2.055 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -6.643 -0.367 -3.655 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.208 2.286 -3.302 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.046 1.687 -4.720 1.00 15.00 H new ATOM 646 N GLU B 116 -10.695 1.553 -0.638 1.00 15.00 N ATOM 647 CA GLU B 116 -10.998 1.650 0.782 1.00 15.00 C ATOM 648 C GLU B 116 -10.303 0.521 1.539 1.00 15.00 C ATOM 649 O GLU B 116 -10.521 -0.663 1.264 1.00 15.00 O ATOM 650 CB GLU B 116 -12.513 1.614 1.013 1.00 15.00 C ATOM 651 CG GLU B 116 -13.211 0.422 0.378 1.00 15.00 C ATOM 652 CD GLU B 116 -14.697 0.408 0.656 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.085 0.215 1.826 1.00 15.00 O ATOM 654 OE2 GLU B 116 -15.487 0.581 -0.293 1.00 15.00 O1- ATOM 0 H GLU B 116 -11.514 1.460 -1.239 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.625 2.602 1.160 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -12.706 1.605 2.086 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -12.952 2.530 0.618 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.046 0.440 -0.699 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -12.765 -0.499 0.754 1.00 15.00 H new ATOM 661 N TYR B 117 -9.443 0.891 2.470 1.00 15.00 N ATOM 662 CA TYR B 117 -8.632 -0.083 3.172 1.00 15.00 C ATOM 663 C TYR B 117 -9.342 -0.593 4.416 1.00 15.00 C ATOM 664 O TYR B 117 -9.666 0.172 5.322 1.00 15.00 O ATOM 665 CB TYR B 117 -7.281 0.525 3.559 1.00 15.00 C ATOM 666 CG TYR B 117 -6.261 -0.484 4.055 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.605 -1.483 4.960 1.00 15.00 C ATOM 668 CD2 TYR B 117 -4.949 -0.435 3.617 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.681 -2.395 5.407 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.019 -1.346 4.066 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.392 -2.321 4.960 1.00 15.00 C ATOM 672 OH TYR B 117 -3.471 -3.231 5.405 1.00 15.00 O ATOM 0 H TYR B 117 -9.289 1.858 2.756 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.466 -0.925 2.499 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -6.869 1.046 2.694 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.441 1.273 4.335 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.622 -1.543 5.319 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -4.650 0.328 2.913 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -5.971 -3.165 6.107 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -2.998 -1.294 3.716 1.00 15.00 H new ATOM 0 HH TYR B 117 -3.928 -3.944 5.899 1.00 15.00 H new ATOM 682 N MET B 118 -9.555 -1.899 4.444 1.00 15.00 N ATOM 683 CA MET B 118 -10.019 -2.586 5.635 1.00 15.00 C ATOM 684 C MET B 118 -9.976 -4.090 5.394 1.00 15.00 C ATOM 685 O MET B 118 -10.780 -4.625 4.634 1.00 15.00 O ATOM 686 CB MET B 118 -11.444 -2.160 5.996 1.00 15.00 C ATOM 687 CG MET B 118 -12.009 -2.871 7.215 1.00 15.00 C ATOM 688 SD MET B 118 -13.751 -2.494 7.488 1.00 15.00 S ATOM 689 CE MET B 118 -14.483 -3.199 6.010 1.00 15.00 C ATOM 0 H MET B 118 -9.411 -2.511 3.641 1.00 15.00 H new ATOM 0 HA MET B 118 -9.366 -2.323 6.467 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.457 -1.085 6.176 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.096 -2.348 5.143 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.888 -3.947 7.092 1.00 15.00 H new ATOM 0 HG3 MET B 118 -11.436 -2.585 8.097 1.00 15.00 H new ATOM 0 HE1 MET B 118 -15.543 -3.387 6.183 1.00 15.00 H new ATOM 0 HE2 MET B 118 -14.369 -2.502 5.180 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.983 -4.137 5.768 1.00 15.00 H new ATOM 699 N GLU B 119 -9.008 -4.757 5.998 1.00 15.00 N ATOM 700 CA GLU B 119 -8.876 -6.200 5.862 1.00 15.00 C ATOM 701 C GLU B 119 -9.355 -6.871 7.144 1.00 15.00 C ATOM 702 O GLU B 119 -10.515 -7.262 7.261 1.00 15.00 O ATOM 703 CB GLU B 119 -7.418 -6.571 5.585 1.00 15.00 C ATOM 704 CG GLU B 119 -6.772 -5.727 4.501 1.00 15.00 C ATOM 705 CD GLU B 119 -5.264 -5.850 4.502 1.00 15.00 C ATOM 706 OE1 GLU B 119 -4.648 -5.534 5.544 1.00 15.00 O ATOM 707 OE2 GLU B 119 -4.693 -6.235 3.462 1.00 15.00 O1- ATOM 0 H GLU B 119 -8.299 -4.322 6.589 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.485 -6.543 5.025 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -6.844 -6.467 6.506 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -7.368 -7.621 5.295 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.159 -6.030 3.528 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -7.050 -4.682 4.643 1.00 15.00 H new ATOM 714 N ALA B 120 -8.464 -6.943 8.121 1.00 15.00 N ATOM 715 CA ALA B 120 -8.802 -7.469 9.430 1.00 15.00 C ATOM 716 C ALA B 120 -8.603 -6.382 10.471 1.00 15.00 C ATOM 717 O ALA B 120 -7.442 -6.125 10.848 1.00 15.00 O ATOM 718 CB ALA B 120 -7.956 -8.693 9.757 1.00 15.00 C ATOM 719 OXT ALA B 120 -9.597 -5.743 10.863 1.00 15.00 O ATOM 0 H ALA B 120 -7.494 -6.641 8.028 1.00 15.00 H new ATOM 0 HA ALA B 120 -9.846 -7.781 9.432 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -8.227 -9.070 10.743 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -8.133 -9.468 9.011 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.901 -8.418 9.751 1.00 15.00 H new