USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 18 GLN : amide:sc= -1.35 K(o=-1.4,f=-3.8!) USER MOD Set 1.2: A 22 MET CE :methyl -153:sc= -0.039 (180deg=-0.0036) USER MOD Single : A 8 MET CE :methyl -114:sc= -1.33 (180deg=-2.17!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.46 F(o=-2.3!,f=-0.46) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -103:sc= -2.5! (180deg=-3.36!) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.112 F(o=-1.2,f=-0.11) USER MOD Single : A 26 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.1) USER MOD Single : A 28 LYS NZ :NH3+ -173:sc=-0.00658 (180deg=-0.0795) USER MOD Single : A 29 MET CE :methyl -158:sc= -0.225 (180deg=-0.887) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.0155 F(o=-1,f=-0.015) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0169 USER MOD Single : A 35 SER OG : rot 14:sc= 1.01 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= 0.107 (180deg=0.0155) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.761 5.304 -10.554 1.00 0.00 N ATOM 113 CA PRO A 7 -11.445 5.419 -9.144 1.00 0.00 C ATOM 114 C PRO A 7 -12.558 4.772 -8.328 1.00 0.00 C ATOM 115 O PRO A 7 -13.715 4.732 -8.762 1.00 0.00 O ATOM 116 CB PRO A 7 -11.392 6.930 -8.908 1.00 0.00 C ATOM 117 CG PRO A 7 -12.293 7.509 -9.945 1.00 0.00 C ATOM 118 CD PRO A 7 -12.244 6.575 -11.126 1.00 0.00 C ATOM 0 HA PRO A 7 -10.516 4.927 -8.856 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.729 7.186 -7.904 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.376 7.311 -9.010 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.311 7.602 -9.566 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.966 8.509 -10.228 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -13.226 6.459 -11.585 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.572 6.945 -11.900 1.00 0.00 H new ATOM 126 N MET A 8 -12.221 4.245 -7.176 1.00 0.00 N ATOM 127 CA MET A 8 -13.192 3.535 -6.363 1.00 0.00 C ATOM 128 C MET A 8 -13.366 4.209 -5.015 1.00 0.00 C ATOM 129 O MET A 8 -12.634 5.135 -4.679 1.00 0.00 O ATOM 130 CB MET A 8 -12.791 2.067 -6.186 1.00 0.00 C ATOM 131 CG MET A 8 -11.364 1.866 -5.706 1.00 0.00 C ATOM 132 SD MET A 8 -10.314 1.103 -6.959 1.00 0.00 S ATOM 133 CE MET A 8 -11.228 -0.407 -7.283 1.00 0.00 C ATOM 0 H MET A 8 -11.284 4.291 -6.776 1.00 0.00 H new ATOM 0 HA MET A 8 -14.149 3.564 -6.884 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.471 1.599 -5.474 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.919 1.550 -7.137 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.941 2.829 -5.420 1.00 0.00 H new ATOM 0 HG3 MET A 8 -11.369 1.242 -4.812 1.00 0.00 H new ATOM 0 HE1 MET A 8 -10.641 -1.265 -6.956 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.172 -0.385 -6.738 1.00 0.00 H new ATOM 0 HE3 MET A 8 -11.427 -0.489 -8.351 1.00 0.00 H new ATOM 143 N ASN A 9 -14.375 3.778 -4.273 1.00 0.00 N ATOM 144 CA ASN A 9 -14.616 4.291 -2.937 1.00 0.00 C ATOM 145 C ASN A 9 -13.510 3.852 -1.981 1.00 0.00 C ATOM 146 O ASN A 9 -12.785 2.892 -2.261 1.00 0.00 O ATOM 147 CB ASN A 9 -15.992 3.842 -2.419 1.00 0.00 C ATOM 148 CG ASN A 9 -16.245 2.344 -2.534 1.00 0.00 C ATOM 149 OD1 ASN A 9 -15.199 1.550 -2.446 1.00 0.00 O flip ATOM 150 ND2 ASN A 9 -17.378 1.909 -2.703 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.043 3.070 -4.578 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.611 5.380 -2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -16.088 4.136 -1.374 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.767 4.373 -2.972 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -18.167 2.552 -2.767 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.532 0.904 -2.780 1.00 0.00 H new ATOM 157 N ALA A 10 -13.435 4.527 -0.845 1.00 0.00 N ATOM 158 CA ALA A 10 -12.380 4.327 0.150 1.00 0.00 C ATOM 159 C ALA A 10 -12.075 2.853 0.454 1.00 0.00 C ATOM 160 O ALA A 10 -10.907 2.462 0.479 1.00 0.00 O ATOM 161 CB ALA A 10 -12.780 5.036 1.433 1.00 0.00 C ATOM 0 H ALA A 10 -14.113 5.241 -0.579 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.465 4.742 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.003 4.895 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.906 6.101 1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.719 4.621 1.800 1.00 0.00 H new ATOM 167 N PHE A 11 -13.109 2.041 0.676 1.00 0.00 N ATOM 168 CA PHE A 11 -12.914 0.636 1.062 1.00 0.00 C ATOM 169 C PHE A 11 -12.031 -0.111 0.059 1.00 0.00 C ATOM 170 O PHE A 11 -11.049 -0.758 0.431 1.00 0.00 O ATOM 171 CB PHE A 11 -14.270 -0.070 1.188 1.00 0.00 C ATOM 172 CG PHE A 11 -14.172 -1.513 1.597 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.917 -1.858 2.914 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.339 -2.525 0.665 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.825 -3.182 3.294 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.249 -3.852 1.038 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.995 -4.181 2.355 1.00 0.00 C ATOM 0 H PHE A 11 -14.085 2.326 0.597 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.406 0.627 2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.879 0.463 1.918 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.790 -0.008 0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.788 -1.081 3.653 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.542 -2.273 -0.365 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.620 -3.436 4.324 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.377 -4.631 0.301 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.929 -5.218 2.650 1.00 0.00 H new ATOM 187 N MET A 12 -12.368 0.012 -1.214 1.00 0.00 N ATOM 188 CA MET A 12 -11.624 -0.668 -2.265 1.00 0.00 C ATOM 189 C MET A 12 -10.262 -0.021 -2.450 1.00 0.00 C ATOM 190 O MET A 12 -9.254 -0.713 -2.611 1.00 0.00 O ATOM 191 CB MET A 12 -12.405 -0.631 -3.578 1.00 0.00 C ATOM 192 CG MET A 12 -13.720 -1.387 -3.529 1.00 0.00 C ATOM 193 SD MET A 12 -14.730 -1.105 -4.992 1.00 0.00 S ATOM 194 CE MET A 12 -16.156 -2.123 -4.624 1.00 0.00 C ATOM 0 H MET A 12 -13.151 0.575 -1.546 1.00 0.00 H new ATOM 0 HA MET A 12 -11.482 -1.708 -1.971 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.603 0.408 -3.843 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.785 -1.050 -4.371 1.00 0.00 H new ATOM 0 HG2 MET A 12 -13.519 -2.454 -3.430 1.00 0.00 H new ATOM 0 HG3 MET A 12 -14.277 -1.084 -2.643 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.874 -2.052 -5.441 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.842 -3.160 -4.506 1.00 0.00 H new ATOM 0 HE3 MET A 12 -16.621 -1.777 -3.701 1.00 0.00 H new ATOM 204 N VAL A 13 -10.242 1.311 -2.385 1.00 0.00 N ATOM 205 CA VAL A 13 -9.018 2.087 -2.551 1.00 0.00 C ATOM 206 C VAL A 13 -7.941 1.596 -1.616 1.00 0.00 C ATOM 207 O VAL A 13 -6.826 1.314 -2.036 1.00 0.00 O ATOM 208 CB VAL A 13 -9.233 3.588 -2.272 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.909 4.332 -2.306 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.184 4.187 -3.284 1.00 0.00 C ATOM 0 H VAL A 13 -11.073 1.878 -2.216 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.717 1.955 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.669 3.688 -1.278 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.081 5.390 -2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.242 3.923 -1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.452 4.217 -3.289 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.323 5.247 -3.070 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.770 4.070 -4.286 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.145 3.676 -3.227 1.00 0.00 H new ATOM 220 N TRP A 14 -8.286 1.486 -0.347 1.00 0.00 N ATOM 221 CA TRP A 14 -7.326 1.089 0.651 1.00 0.00 C ATOM 222 C TRP A 14 -6.935 -0.365 0.464 1.00 0.00 C ATOM 223 O TRP A 14 -5.799 -0.738 0.719 1.00 0.00 O ATOM 224 CB TRP A 14 -7.886 1.317 2.045 1.00 0.00 C ATOM 225 CG TRP A 14 -6.823 1.451 3.085 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.703 2.225 3.008 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.785 0.819 4.366 1.00 0.00 C ATOM 228 NE1 TRP A 14 -4.959 2.092 4.151 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.602 1.237 5.003 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.632 -0.066 5.033 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.248 0.803 6.275 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.280 -0.496 6.296 1.00 0.00 C ATOM 233 CH2 TRP A 14 -6.095 -0.062 6.904 1.00 0.00 C ATOM 0 H TRP A 14 -9.224 1.667 0.011 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.432 1.702 0.534 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.499 2.218 2.042 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.541 0.487 2.308 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.441 2.852 2.168 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.070 2.556 4.336 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.546 -0.408 4.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.337 1.138 6.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.929 -1.179 6.825 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.846 -0.420 7.892 1.00 0.00 H new ATOM 244 N SER A 15 -7.861 -1.183 -0.016 1.00 0.00 N ATOM 245 CA SER A 15 -7.557 -2.585 -0.224 1.00 0.00 C ATOM 246 C SER A 15 -6.461 -2.719 -1.281 1.00 0.00 C ATOM 247 O SER A 15 -5.405 -3.314 -1.031 1.00 0.00 O ATOM 248 CB SER A 15 -8.813 -3.363 -0.635 1.00 0.00 C ATOM 249 OG SER A 15 -8.597 -4.763 -0.539 1.00 0.00 O ATOM 0 H SER A 15 -8.810 -0.904 -0.264 1.00 0.00 H new ATOM 0 HA SER A 15 -7.199 -3.012 0.713 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.649 -3.076 0.003 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.088 -3.103 -1.657 1.00 0.00 H new ATOM 0 HG SER A 15 -9.412 -5.239 -0.804 1.00 0.00 H new ATOM 255 N ARG A 16 -6.693 -2.120 -2.444 1.00 0.00 N ATOM 256 CA ARG A 16 -5.731 -2.188 -3.537 1.00 0.00 C ATOM 257 C ARG A 16 -4.491 -1.352 -3.229 1.00 0.00 C ATOM 258 O ARG A 16 -3.364 -1.824 -3.363 1.00 0.00 O ATOM 259 CB ARG A 16 -6.358 -1.709 -4.850 1.00 0.00 C ATOM 260 CG ARG A 16 -7.428 -2.634 -5.408 1.00 0.00 C ATOM 261 CD ARG A 16 -7.932 -2.133 -6.755 1.00 0.00 C ATOM 262 NE ARG A 16 -8.913 -3.035 -7.364 1.00 0.00 N ATOM 263 CZ ARG A 16 -9.094 -3.160 -8.683 1.00 0.00 C ATOM 264 NH1 ARG A 16 -8.359 -2.447 -9.529 1.00 0.00 N ATOM 265 NH2 ARG A 16 -10.013 -3.993 -9.155 1.00 0.00 N ATOM 0 H ARG A 16 -7.535 -1.584 -2.653 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.435 -3.231 -3.646 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.794 -0.723 -4.692 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.570 -1.594 -5.594 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.023 -3.640 -5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.259 -2.700 -4.706 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.381 -1.148 -6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.087 -2.012 -7.432 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.493 -3.602 -6.745 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.654 -1.802 -9.173 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.500 -2.545 -10.534 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.584 -4.540 -8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.148 -4.086 -10.162 1.00 0.00 H new ATOM 279 N GLY A 17 -4.715 -0.120 -2.791 1.00 0.00 N ATOM 280 CA GLY A 17 -3.633 0.830 -2.586 1.00 0.00 C ATOM 281 C GLY A 17 -2.709 0.456 -1.445 1.00 0.00 C ATOM 282 O GLY A 17 -1.489 0.469 -1.608 1.00 0.00 O ATOM 0 H GLY A 17 -5.642 0.245 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.050 0.909 -3.504 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.057 1.815 -2.392 1.00 0.00 H new ATOM 286 N GLN A 18 -3.275 0.114 -0.290 1.00 0.00 N ATOM 287 CA GLN A 18 -2.466 -0.215 0.879 1.00 0.00 C ATOM 288 C GLN A 18 -1.704 -1.512 0.637 1.00 0.00 C ATOM 289 O GLN A 18 -0.542 -1.636 1.022 1.00 0.00 O ATOM 290 CB GLN A 18 -3.339 -0.333 2.130 1.00 0.00 C ATOM 291 CG GLN A 18 -2.566 -0.421 3.439 1.00 0.00 C ATOM 292 CD GLN A 18 -1.804 0.854 3.763 1.00 0.00 C ATOM 293 OE1 GLN A 18 -2.211 1.952 3.384 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.691 0.717 4.469 1.00 0.00 N ATOM 0 H GLN A 18 -4.282 0.058 -0.140 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.750 0.590 1.042 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.005 0.529 2.174 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.968 -1.218 2.035 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.260 -0.640 4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.865 -1.254 3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.386 -0.210 4.765 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.140 1.539 4.716 1.00 0.00 H new ATOM 303 N ARG A 19 -2.348 -2.474 -0.022 1.00 0.00 N ATOM 304 CA ARG A 19 -1.676 -3.720 -0.362 1.00 0.00 C ATOM 305 C ARG A 19 -0.560 -3.460 -1.375 1.00 0.00 C ATOM 306 O ARG A 19 0.504 -4.078 -1.320 1.00 0.00 O ATOM 307 CB ARG A 19 -2.689 -4.739 -0.904 1.00 0.00 C ATOM 308 CG ARG A 19 -2.112 -6.125 -1.164 1.00 0.00 C ATOM 309 CD ARG A 19 -1.632 -6.280 -2.601 1.00 0.00 C ATOM 310 NE ARG A 19 -2.742 -6.268 -3.554 1.00 0.00 N ATOM 311 CZ ARG A 19 -2.651 -6.675 -4.819 1.00 0.00 C ATOM 312 NH1 ARG A 19 -1.493 -7.100 -5.305 1.00 0.00 N ATOM 313 NH2 ARG A 19 -3.724 -6.654 -5.600 1.00 0.00 N ATOM 0 H ARG A 19 -3.320 -2.414 -0.326 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.225 -4.137 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.511 -4.829 -0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.111 -4.355 -1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.281 -6.306 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.869 -6.879 -0.951 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.940 -5.473 -2.841 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.079 -7.214 -2.700 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.646 -5.925 -3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.665 -7.117 -4.709 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.430 -7.410 -6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.617 -6.326 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.656 -6.965 -6.569 1.00 0.00 H new ATOM 327 N ARG A 20 -0.805 -2.524 -2.283 1.00 0.00 N ATOM 328 CA ARG A 20 0.163 -2.194 -3.318 1.00 0.00 C ATOM 329 C ARG A 20 1.356 -1.451 -2.716 1.00 0.00 C ATOM 330 O ARG A 20 2.507 -1.762 -3.026 1.00 0.00 O ATOM 331 CB ARG A 20 -0.495 -1.350 -4.415 1.00 0.00 C ATOM 332 CG ARG A 20 0.241 -1.379 -5.746 1.00 0.00 C ATOM 333 CD ARG A 20 0.392 -2.802 -6.265 1.00 0.00 C ATOM 334 NE ARG A 20 0.778 -2.840 -7.677 1.00 0.00 N ATOM 335 CZ ARG A 20 2.026 -3.017 -8.112 1.00 0.00 C ATOM 336 NH1 ARG A 20 3.026 -3.113 -7.246 1.00 0.00 N ATOM 337 NH2 ARG A 20 2.273 -3.088 -9.419 1.00 0.00 N ATOM 0 H ARG A 20 -1.667 -1.980 -2.323 1.00 0.00 H new ATOM 0 HA ARG A 20 0.523 -3.121 -3.764 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.515 -1.703 -4.568 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.564 -0.318 -4.072 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.301 -0.779 -6.477 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.226 -0.926 -5.629 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.142 -3.325 -5.671 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.549 -3.336 -6.133 1.00 0.00 H new ATOM 0 HE ARG A 20 0.043 -2.723 -8.375 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.841 -3.051 -6.245 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.980 -3.248 -7.581 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.507 -3.007 -10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.228 -3.223 -9.751 1.00 0.00 H new ATOM 351 N LYS A 21 1.084 -0.478 -1.846 1.00 0.00 N ATOM 352 CA LYS A 21 2.155 0.293 -1.228 1.00 0.00 C ATOM 353 C LYS A 21 2.968 -0.563 -0.258 1.00 0.00 C ATOM 354 O LYS A 21 4.185 -0.450 -0.217 1.00 0.00 O ATOM 355 CB LYS A 21 1.625 1.548 -0.523 1.00 0.00 C ATOM 356 CG LYS A 21 0.677 1.276 0.632 1.00 0.00 C ATOM 357 CD LYS A 21 0.315 2.547 1.391 1.00 0.00 C ATOM 358 CE LYS A 21 -0.502 3.519 0.549 1.00 0.00 C ATOM 359 NZ LYS A 21 0.317 4.230 -0.473 1.00 0.00 N ATOM 0 H LYS A 21 0.143 -0.210 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 21 2.814 0.619 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.472 2.124 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.113 2.171 -1.256 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.232 0.811 0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.137 0.564 1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.250 2.283 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.228 3.040 1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.304 2.975 0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.973 4.252 1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.509 5.200 -0.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.217 3.726 -0.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.202 4.261 -1.374 1.00 0.00 H new ATOM 373 N MET A 22 2.310 -1.432 0.507 1.00 0.00 N ATOM 374 CA MET A 22 3.035 -2.327 1.408 1.00 0.00 C ATOM 375 C MET A 22 4.024 -3.177 0.623 1.00 0.00 C ATOM 376 O MET A 22 5.146 -3.411 1.068 1.00 0.00 O ATOM 377 CB MET A 22 2.084 -3.236 2.191 1.00 0.00 C ATOM 378 CG MET A 22 1.415 -2.560 3.380 1.00 0.00 C ATOM 379 SD MET A 22 0.462 -3.719 4.383 1.00 0.00 S ATOM 380 CE MET A 22 -0.097 -2.656 5.710 1.00 0.00 C ATOM 0 H MET A 22 1.295 -1.536 0.523 1.00 0.00 H new ATOM 0 HA MET A 22 3.573 -1.705 2.123 1.00 0.00 H new ATOM 0 HB2 MET A 22 1.312 -3.605 1.515 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.639 -4.105 2.546 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.176 -2.087 4.001 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.758 -1.768 3.022 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.263 -3.251 6.608 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.660 -1.898 5.912 1.00 0.00 H new ATOM 0 HE3 MET A 22 -1.029 -2.170 5.419 1.00 0.00 H new ATOM 390 N ALA A 23 3.604 -3.611 -0.560 1.00 0.00 N ATOM 391 CA ALA A 23 4.444 -4.429 -1.422 1.00 0.00 C ATOM 392 C ALA A 23 5.665 -3.658 -1.918 1.00 0.00 C ATOM 393 O ALA A 23 6.746 -4.228 -2.064 1.00 0.00 O ATOM 394 CB ALA A 23 3.638 -4.955 -2.601 1.00 0.00 C ATOM 0 H ALA A 23 2.681 -3.408 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 23 4.802 -5.271 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.279 -5.565 -3.237 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.809 -5.561 -2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.247 -4.117 -3.178 1.00 0.00 H new ATOM 400 N GLN A 24 5.497 -2.367 -2.189 1.00 0.00 N ATOM 401 CA GLN A 24 6.605 -1.556 -2.687 1.00 0.00 C ATOM 402 C GLN A 24 7.482 -1.044 -1.541 1.00 0.00 C ATOM 403 O GLN A 24 8.694 -0.914 -1.696 1.00 0.00 O ATOM 404 CB GLN A 24 6.097 -0.384 -3.543 1.00 0.00 C ATOM 405 CG GLN A 24 5.249 0.628 -2.787 1.00 0.00 C ATOM 406 CD GLN A 24 4.705 1.731 -3.675 1.00 0.00 C ATOM 407 OE1 GLN A 24 4.454 1.415 -4.935 1.00 0.00 O flip ATOM 408 NE2 GLN A 24 4.505 2.861 -3.228 1.00 0.00 N flip ATOM 0 H GLN A 24 4.617 -1.864 -2.074 1.00 0.00 H new ATOM 0 HA GLN A 24 7.218 -2.199 -3.319 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.954 0.131 -3.977 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.512 -0.783 -4.372 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.417 0.111 -2.309 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.847 1.072 -1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.711 3.067 -2.250 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.133 3.591 -3.835 1.00 0.00 H new ATOM 417 N GLU A 25 6.870 -0.769 -0.392 1.00 0.00 N ATOM 418 CA GLU A 25 7.597 -0.245 0.761 1.00 0.00 C ATOM 419 C GLU A 25 8.375 -1.352 1.471 1.00 0.00 C ATOM 420 O GLU A 25 9.547 -1.184 1.802 1.00 0.00 O ATOM 421 CB GLU A 25 6.632 0.432 1.743 1.00 0.00 C ATOM 422 CG GLU A 25 5.886 1.621 1.150 1.00 0.00 C ATOM 423 CD GLU A 25 4.893 2.238 2.115 1.00 0.00 C ATOM 424 OE1 GLU A 25 4.308 1.502 2.940 1.00 0.00 O ATOM 425 OE2 GLU A 25 4.689 3.471 2.059 1.00 0.00 O ATOM 0 H GLU A 25 5.871 -0.901 -0.235 1.00 0.00 H new ATOM 0 HA GLU A 25 8.309 0.496 0.397 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.907 -0.304 2.091 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.192 0.765 2.617 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.607 2.379 0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.360 1.301 0.251 1.00 0.00 H new ATOM 432 N ASN A 26 7.718 -2.485 1.693 1.00 0.00 N ATOM 433 CA ASN A 26 8.322 -3.610 2.404 1.00 0.00 C ATOM 434 C ASN A 26 7.511 -4.890 2.191 1.00 0.00 C ATOM 435 O ASN A 26 6.630 -5.220 2.982 1.00 0.00 O ATOM 436 CB ASN A 26 8.492 -3.310 3.909 1.00 0.00 C ATOM 437 CG ASN A 26 7.325 -2.552 4.544 1.00 0.00 C ATOM 438 OD1 ASN A 26 7.526 -1.756 5.465 1.00 0.00 O ATOM 439 ND2 ASN A 26 6.107 -2.799 4.086 1.00 0.00 N ATOM 0 H ASN A 26 6.759 -2.651 1.389 1.00 0.00 H new ATOM 0 HA ASN A 26 9.317 -3.762 1.987 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.628 -4.252 4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.404 -2.730 4.049 1.00 0.00 H new ATOM 0 HD21 ASN A 26 5.302 -2.325 4.496 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.974 -3.463 3.323 1.00 0.00 H new ATOM 446 N PRO A 27 7.796 -5.619 1.098 1.00 0.00 N ATOM 447 CA PRO A 27 7.051 -6.829 0.725 1.00 0.00 C ATOM 448 C PRO A 27 7.345 -8.023 1.640 1.00 0.00 C ATOM 449 O PRO A 27 7.906 -9.033 1.210 1.00 0.00 O ATOM 450 CB PRO A 27 7.530 -7.113 -0.700 1.00 0.00 C ATOM 451 CG PRO A 27 8.894 -6.519 -0.769 1.00 0.00 C ATOM 452 CD PRO A 27 8.876 -5.317 0.137 1.00 0.00 C ATOM 0 HA PRO A 27 5.975 -6.679 0.811 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.554 -8.184 -0.903 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.865 -6.664 -1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.648 -7.237 -0.447 1.00 0.00 H new ATOM 0 HG3 PRO A 27 9.142 -6.232 -1.791 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.833 -5.181 0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.674 -4.401 -0.418 1.00 0.00 H new ATOM 460 N LYS A 28 6.968 -7.897 2.904 1.00 0.00 N ATOM 461 CA LYS A 28 7.145 -8.976 3.868 1.00 0.00 C ATOM 462 C LYS A 28 5.813 -9.674 4.119 1.00 0.00 C ATOM 463 O LYS A 28 5.745 -10.689 4.807 1.00 0.00 O ATOM 464 CB LYS A 28 7.724 -8.428 5.175 1.00 0.00 C ATOM 465 CG LYS A 28 9.009 -7.640 4.976 1.00 0.00 C ATOM 466 CD LYS A 28 9.570 -7.140 6.296 1.00 0.00 C ATOM 467 CE LYS A 28 10.781 -6.242 6.086 1.00 0.00 C ATOM 468 NZ LYS A 28 11.898 -6.953 5.412 1.00 0.00 N ATOM 0 H LYS A 28 6.536 -7.056 3.288 1.00 0.00 H new ATOM 0 HA LYS A 28 7.847 -9.704 3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.983 -7.788 5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.915 -9.257 5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.749 -8.269 4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.818 -6.793 4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.798 -6.591 6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.850 -7.990 6.918 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.491 -5.377 5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.122 -5.864 7.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.739 -6.342 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.115 -7.828 5.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.622 -7.187 4.437 1.00 0.00 H new ATOM 482 N MET A 29 4.757 -9.109 3.556 1.00 0.00 N ATOM 483 CA MET A 29 3.427 -9.700 3.621 1.00 0.00 C ATOM 484 C MET A 29 2.838 -9.769 2.218 1.00 0.00 C ATOM 485 O MET A 29 2.931 -8.810 1.450 1.00 0.00 O ATOM 486 CB MET A 29 2.510 -8.901 4.561 1.00 0.00 C ATOM 487 CG MET A 29 2.365 -7.424 4.208 1.00 0.00 C ATOM 488 SD MET A 29 3.847 -6.452 4.555 1.00 0.00 S ATOM 489 CE MET A 29 3.979 -6.651 6.330 1.00 0.00 C ATOM 0 H MET A 29 4.796 -8.229 3.041 1.00 0.00 H new ATOM 0 HA MET A 29 3.508 -10.708 4.027 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.521 -9.360 4.558 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.896 -8.981 5.577 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.120 -7.334 3.150 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.527 -7.006 4.766 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.571 -5.835 6.745 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.983 -6.638 6.773 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.463 -7.601 6.555 1.00 0.00 H new ATOM 499 N HIS A 30 2.245 -10.904 1.871 1.00 0.00 N ATOM 500 CA HIS A 30 1.829 -11.139 0.494 1.00 0.00 C ATOM 501 C HIS A 30 0.313 -11.267 0.358 1.00 0.00 C ATOM 502 O HIS A 30 -0.272 -12.261 0.786 1.00 0.00 O ATOM 503 CB HIS A 30 2.497 -12.404 -0.063 1.00 0.00 C ATOM 504 CG HIS A 30 3.992 -12.413 0.067 1.00 0.00 C ATOM 505 ND1 HIS A 30 4.821 -11.651 -0.725 1.00 0.00 N ATOM 506 CD2 HIS A 30 4.805 -13.098 0.907 1.00 0.00 C ATOM 507 CE1 HIS A 30 6.077 -11.867 -0.378 1.00 0.00 C ATOM 508 NE2 HIS A 30 6.098 -12.739 0.610 1.00 0.00 N ATOM 0 H HIS A 30 2.043 -11.668 2.515 1.00 0.00 H new ATOM 0 HA HIS A 30 2.146 -10.269 -0.081 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.092 -13.274 0.454 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.234 -12.508 -1.116 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.494 -13.797 1.669 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.943 -11.406 -0.829 1.00 0.00 H new ATOM 0 HE2 HIS A 30 6.935 -13.089 1.077 1.00 0.00 H new ATOM 517 N ASN A 31 -0.304 -10.240 -0.229 1.00 0.00 N ATOM 518 CA ASN A 31 -1.707 -10.283 -0.676 1.00 0.00 C ATOM 519 C ASN A 31 -2.712 -10.495 0.458 1.00 0.00 C ATOM 520 O ASN A 31 -3.232 -9.531 1.022 1.00 0.00 O ATOM 521 CB ASN A 31 -1.898 -11.371 -1.744 1.00 0.00 C ATOM 522 CG ASN A 31 -1.222 -11.039 -3.062 1.00 0.00 C ATOM 523 OD1 ASN A 31 -1.311 -9.788 -3.481 1.00 0.00 O flip ATOM 524 ND2 ASN A 31 -0.666 -11.915 -3.723 1.00 0.00 N flip ATOM 0 H ASN A 31 0.154 -9.347 -0.411 1.00 0.00 H new ATOM 0 HA ASN A 31 -1.913 -9.299 -1.097 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.502 -12.314 -1.367 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.964 -11.519 -1.917 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.617 -12.869 -3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.254 -11.687 -4.628 1.00 0.00 H new ATOM 531 N SER A 32 -2.948 -11.760 0.800 1.00 0.00 N ATOM 532 CA SER A 32 -4.049 -12.157 1.676 1.00 0.00 C ATOM 533 C SER A 32 -3.990 -11.473 3.036 1.00 0.00 C ATOM 534 O SER A 32 -4.992 -10.927 3.509 1.00 0.00 O ATOM 535 CB SER A 32 -4.026 -13.673 1.853 1.00 0.00 C ATOM 536 OG SER A 32 -2.699 -14.133 2.063 1.00 0.00 O ATOM 0 H SER A 32 -2.379 -12.542 0.476 1.00 0.00 H new ATOM 0 HA SER A 32 -4.980 -11.843 1.204 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.652 -13.955 2.699 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.448 -14.154 0.970 1.00 0.00 H new ATOM 0 HG SER A 32 -2.704 -15.106 2.176 1.00 0.00 H new ATOM 542 N GLU A 33 -2.810 -11.474 3.633 1.00 0.00 N ATOM 543 CA GLU A 33 -2.618 -10.926 4.966 1.00 0.00 C ATOM 544 C GLU A 33 -3.122 -9.498 5.024 1.00 0.00 C ATOM 545 O GLU A 33 -3.980 -9.158 5.844 1.00 0.00 O ATOM 546 CB GLU A 33 -1.136 -10.969 5.339 1.00 0.00 C ATOM 547 CG GLU A 33 -0.603 -12.376 5.540 1.00 0.00 C ATOM 548 CD GLU A 33 -1.223 -13.055 6.739 1.00 0.00 C ATOM 549 OE1 GLU A 33 -0.750 -12.811 7.868 1.00 0.00 O ATOM 550 OE2 GLU A 33 -2.191 -13.820 6.565 1.00 0.00 O ATOM 0 H GLU A 33 -1.962 -11.852 3.211 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.184 -11.528 5.677 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.558 -10.478 4.556 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.983 -10.397 6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.800 -12.969 4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.479 -12.338 5.665 1.00 0.00 H new ATOM 557 N ILE A 34 -2.619 -8.690 4.105 1.00 0.00 N ATOM 558 CA ILE A 34 -2.978 -7.289 4.031 1.00 0.00 C ATOM 559 C ILE A 34 -4.483 -7.129 3.880 1.00 0.00 C ATOM 560 O ILE A 34 -5.094 -6.300 4.546 1.00 0.00 O ATOM 561 CB ILE A 34 -2.275 -6.601 2.842 1.00 0.00 C ATOM 562 CG1 ILE A 34 -0.775 -6.902 2.868 1.00 0.00 C ATOM 563 CG2 ILE A 34 -2.518 -5.099 2.884 1.00 0.00 C ATOM 564 CD1 ILE A 34 -0.019 -6.363 1.674 1.00 0.00 C ATOM 0 H ILE A 34 -1.953 -8.989 3.393 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.654 -6.817 4.959 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.691 -6.993 1.914 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.346 -6.481 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.632 -7.981 2.919 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.017 -4.626 2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.589 -4.902 2.827 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.123 -4.692 3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.037 -6.617 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.419 -6.803 0.761 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.129 -5.279 1.633 1.00 0.00 H new ATOM 576 N SER A 35 -5.092 -7.961 3.045 1.00 0.00 N ATOM 577 CA SER A 35 -6.500 -7.779 2.724 1.00 0.00 C ATOM 578 C SER A 35 -7.393 -8.181 3.897 1.00 0.00 C ATOM 579 O SER A 35 -8.461 -7.597 4.108 1.00 0.00 O ATOM 580 CB SER A 35 -6.877 -8.547 1.451 1.00 0.00 C ATOM 581 OG SER A 35 -6.392 -9.878 1.474 1.00 0.00 O ATOM 0 H SER A 35 -4.643 -8.754 2.586 1.00 0.00 H new ATOM 0 HA SER A 35 -6.664 -6.718 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.961 -8.558 1.341 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.474 -8.029 0.581 1.00 0.00 H new ATOM 0 HG SER A 35 -6.112 -10.108 2.384 1.00 0.00 H new ATOM 587 N LYS A 36 -6.935 -9.143 4.687 1.00 0.00 N ATOM 588 CA LYS A 36 -7.733 -9.655 5.788 1.00 0.00 C ATOM 589 C LYS A 36 -7.705 -8.677 6.956 1.00 0.00 C ATOM 590 O LYS A 36 -8.747 -8.314 7.510 1.00 0.00 O ATOM 591 CB LYS A 36 -7.210 -11.023 6.226 1.00 0.00 C ATOM 592 CG LYS A 36 -8.017 -11.658 7.346 1.00 0.00 C ATOM 593 CD LYS A 36 -7.430 -12.997 7.748 1.00 0.00 C ATOM 594 CE LYS A 36 -8.188 -13.624 8.905 1.00 0.00 C ATOM 595 NZ LYS A 36 -7.575 -14.909 9.328 1.00 0.00 N ATOM 0 H LYS A 36 -6.020 -9.581 4.585 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.764 -9.768 5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.209 -11.693 5.367 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.175 -10.919 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.036 -10.992 8.208 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.050 -11.792 7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.449 -13.673 6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.385 -12.866 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.203 -12.933 9.748 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.224 -13.793 8.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.118 -15.309 10.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.583 -15.577 8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.594 -14.743 9.630 1.00 0.00 H new ATOM 609 N ARG A 37 -6.507 -8.232 7.313 1.00 0.00 N ATOM 610 CA ARG A 37 -6.348 -7.295 8.410 1.00 0.00 C ATOM 611 C ARG A 37 -6.950 -5.941 8.059 1.00 0.00 C ATOM 612 O ARG A 37 -7.498 -5.269 8.923 1.00 0.00 O ATOM 613 CB ARG A 37 -4.876 -7.155 8.802 1.00 0.00 C ATOM 614 CG ARG A 37 -4.357 -8.364 9.559 1.00 0.00 C ATOM 615 CD ARG A 37 -2.899 -8.210 9.957 1.00 0.00 C ATOM 616 NE ARG A 37 -2.429 -9.357 10.735 1.00 0.00 N ATOM 617 CZ ARG A 37 -1.859 -10.439 10.203 1.00 0.00 C ATOM 618 NH1 ARG A 37 -1.652 -10.509 8.895 1.00 0.00 N ATOM 619 NH2 ARG A 37 -1.490 -11.446 10.988 1.00 0.00 N ATOM 0 H ARG A 37 -5.636 -8.506 6.859 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.887 -7.690 9.271 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.277 -7.009 7.903 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.751 -6.264 9.417 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.961 -8.518 10.453 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.471 -9.254 8.940 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -2.286 -8.101 9.062 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.775 -7.298 10.541 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.545 -9.327 11.748 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.929 -9.734 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.216 -11.338 8.491 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.643 -11.390 11.995 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.054 -12.275 10.584 1.00 0.00 H new ATOM 633 N LEU A 38 -6.867 -5.561 6.787 1.00 0.00 N ATOM 634 CA LEU A 38 -7.469 -4.313 6.314 1.00 0.00 C ATOM 635 C LEU A 38 -8.972 -4.301 6.568 1.00 0.00 C ATOM 636 O LEU A 38 -9.532 -3.282 6.972 1.00 0.00 O ATOM 637 CB LEU A 38 -7.190 -4.110 4.827 1.00 0.00 C ATOM 638 CG LEU A 38 -6.082 -3.106 4.492 1.00 0.00 C ATOM 639 CD1 LEU A 38 -4.836 -3.349 5.329 1.00 0.00 C ATOM 640 CD2 LEU A 38 -5.743 -3.182 3.015 1.00 0.00 C ATOM 0 H LEU A 38 -6.389 -6.098 6.063 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.017 -3.493 6.872 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.927 -5.073 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.111 -3.782 4.344 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.451 -2.108 4.728 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.072 -2.618 5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.083 -3.249 6.386 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.459 -4.354 5.138 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.955 -2.465 2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.401 -4.188 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -6.629 -2.948 2.426 1.00 0.00 H new ATOM 652 N GLY A 39 -9.620 -5.439 6.330 1.00 0.00 N ATOM 653 CA GLY A 39 -11.036 -5.558 6.628 1.00 0.00 C ATOM 654 C GLY A 39 -11.324 -5.328 8.102 1.00 0.00 C ATOM 655 O GLY A 39 -12.274 -4.622 8.463 1.00 0.00 O ATOM 0 H GLY A 39 -9.191 -6.277 5.938 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.595 -4.837 6.032 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.386 -6.549 6.340 1.00 0.00 H new ATOM 659 N ALA A 40 -10.489 -5.912 8.955 1.00 0.00 N ATOM 660 CA ALA A 40 -10.612 -5.733 10.397 1.00 0.00 C ATOM 661 C ALA A 40 -10.326 -4.284 10.788 1.00 0.00 C ATOM 662 O ALA A 40 -10.946 -3.749 11.708 1.00 0.00 O ATOM 663 CB ALA A 40 -9.680 -6.685 11.135 1.00 0.00 C ATOM 0 H ALA A 40 -9.717 -6.515 8.671 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.637 -5.966 10.685 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.785 -6.537 12.210 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.937 -7.714 10.883 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.649 -6.486 10.841 1.00 0.00 H new ATOM 669 N GLU A 41 -9.403 -3.648 10.069 1.00 0.00 N ATOM 670 CA GLU A 41 -9.061 -2.252 10.325 1.00 0.00 C ATOM 671 C GLU A 41 -10.248 -1.350 10.022 1.00 0.00 C ATOM 672 O GLU A 41 -10.501 -0.388 10.740 1.00 0.00 O ATOM 673 CB GLU A 41 -7.865 -1.811 9.480 1.00 0.00 C ATOM 674 CG GLU A 41 -6.584 -2.570 9.771 1.00 0.00 C ATOM 675 CD GLU A 41 -6.073 -2.364 11.183 1.00 0.00 C ATOM 676 OE1 GLU A 41 -6.615 -2.992 12.114 1.00 0.00 O ATOM 677 OE2 GLU A 41 -5.103 -1.599 11.360 1.00 0.00 O ATOM 0 H GLU A 41 -8.880 -4.077 9.306 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.797 -2.167 11.379 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.115 -1.933 8.426 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.690 -0.748 9.645 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.754 -3.634 9.605 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.816 -2.256 9.064 1.00 0.00 H new ATOM 684 N TRP A 42 -10.974 -1.672 8.954 1.00 0.00 N ATOM 685 CA TRP A 42 -12.152 -0.903 8.568 1.00 0.00 C ATOM 686 C TRP A 42 -13.222 -0.972 9.655 1.00 0.00 C ATOM 687 O TRP A 42 -13.922 0.010 9.914 1.00 0.00 O ATOM 688 CB TRP A 42 -12.713 -1.398 7.233 1.00 0.00 C ATOM 689 CG TRP A 42 -13.860 -0.571 6.743 1.00 0.00 C ATOM 690 CD1 TRP A 42 -15.148 -0.663 7.157 1.00 0.00 C ATOM 691 CD2 TRP A 42 -13.825 0.473 5.763 1.00 0.00 C ATOM 692 NE1 TRP A 42 -15.928 0.251 6.496 1.00 0.00 N ATOM 693 CE2 TRP A 42 -15.139 0.963 5.633 1.00 0.00 C ATOM 694 CE3 TRP A 42 -12.813 1.040 4.984 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -15.465 1.992 4.756 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -13.140 2.062 4.114 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.456 2.529 4.006 1.00 0.00 C ATOM 0 H TRP A 42 -10.766 -2.460 8.341 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.850 0.137 8.447 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.920 -1.390 6.485 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -13.038 -2.433 7.342 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -15.508 -1.357 7.902 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -16.932 0.379 6.626 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -11.795 0.686 5.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -16.479 2.354 4.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -12.367 2.509 3.506 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -14.678 3.330 3.316 1.00 0.00 H new ATOM 708 N LYS A 43 -13.340 -2.126 10.300 1.00 0.00 N ATOM 709 CA LYS A 43 -14.305 -2.294 11.384 1.00 0.00 C ATOM 710 C LYS A 43 -14.004 -1.355 12.558 1.00 0.00 C ATOM 711 O LYS A 43 -14.891 -1.032 13.348 1.00 0.00 O ATOM 712 CB LYS A 43 -14.332 -3.741 11.854 1.00 0.00 C ATOM 713 CG LYS A 43 -14.905 -4.684 10.817 1.00 0.00 C ATOM 714 CD LYS A 43 -14.966 -6.092 11.348 1.00 0.00 C ATOM 715 CE LYS A 43 -15.403 -7.076 10.273 1.00 0.00 C ATOM 716 NZ LYS A 43 -15.506 -8.463 10.796 1.00 0.00 N ATOM 0 H LYS A 43 -12.784 -2.956 10.094 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.289 -2.032 10.994 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.319 -4.056 12.104 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.923 -3.811 12.768 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.904 -4.355 10.532 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.292 -4.657 9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -13.987 -6.380 11.730 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.661 -6.136 12.187 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.368 -6.768 9.870 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.691 -7.052 9.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.806 -9.101 10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.579 -8.768 11.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.204 -8.493 11.566 1.00 0.00 H new ATOM 730 N LEU A 44 -12.751 -0.926 12.670 1.00 0.00 N ATOM 731 CA LEU A 44 -12.340 -0.002 13.726 1.00 0.00 C ATOM 732 C LEU A 44 -11.841 1.315 13.126 1.00 0.00 C ATOM 733 O LEU A 44 -11.131 2.077 13.783 1.00 0.00 O ATOM 734 CB LEU A 44 -11.232 -0.619 14.595 1.00 0.00 C ATOM 735 CG LEU A 44 -11.670 -1.722 15.572 1.00 0.00 C ATOM 736 CD1 LEU A 44 -11.999 -3.014 14.838 1.00 0.00 C ATOM 737 CD2 LEU A 44 -10.587 -1.967 16.611 1.00 0.00 C ATOM 0 H LEU A 44 -11.998 -1.204 12.040 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.211 0.195 14.351 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.468 -1.030 13.935 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.762 0.180 15.169 1.00 0.00 H new ATOM 0 HG LEU A 44 -12.575 -1.383 16.076 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.305 -3.773 15.558 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.810 -2.835 14.132 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -11.118 -3.360 14.298 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.911 -2.750 17.296 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.668 -2.277 16.113 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.404 -1.049 17.170 1.00 0.00 H new ATOM 749 N LEU A 45 -12.238 1.581 11.886 1.00 0.00 N ATOM 750 CA LEU A 45 -11.731 2.729 11.142 1.00 0.00 C ATOM 751 C LEU A 45 -12.150 4.052 11.772 1.00 0.00 C ATOM 752 O LEU A 45 -13.330 4.285 12.037 1.00 0.00 O ATOM 753 CB LEU A 45 -12.213 2.684 9.690 1.00 0.00 C ATOM 754 CG LEU A 45 -11.724 3.838 8.813 1.00 0.00 C ATOM 755 CD1 LEU A 45 -10.207 3.811 8.709 1.00 0.00 C ATOM 756 CD2 LEU A 45 -12.363 3.768 7.433 1.00 0.00 C ATOM 0 H LEU A 45 -12.913 1.014 11.373 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.643 2.669 11.171 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.888 1.744 9.243 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.303 2.679 9.684 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.021 4.779 9.275 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.871 4.637 8.082 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.772 3.910 9.704 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.889 2.867 8.266 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.003 4.597 6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.097 2.825 6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.447 3.833 7.530 1.00 0.00 H new ATOM 768 N SER A 46 -11.173 4.905 12.015 1.00 0.00 N ATOM 769 CA SER A 46 -11.434 6.248 12.499 1.00 0.00 C ATOM 770 C SER A 46 -11.613 7.205 11.321 1.00 0.00 C ATOM 771 O SER A 46 -10.972 7.044 10.285 1.00 0.00 O ATOM 772 CB SER A 46 -10.272 6.716 13.371 1.00 0.00 C ATOM 773 OG SER A 46 -10.000 5.790 14.407 1.00 0.00 O ATOM 0 H SER A 46 -10.185 4.690 11.884 1.00 0.00 H new ATOM 0 HA SER A 46 -12.349 6.240 13.091 1.00 0.00 H new ATOM 0 HB2 SER A 46 -9.382 6.847 12.755 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.507 7.689 13.803 1.00 0.00 H new ATOM 0 HG SER A 46 -9.250 6.115 14.948 1.00 0.00 H new ATOM 779 N GLU A 47 -12.469 8.203 11.480 1.00 0.00 N ATOM 780 CA GLU A 47 -12.702 9.182 10.418 1.00 0.00 C ATOM 781 C GLU A 47 -11.493 10.103 10.231 1.00 0.00 C ATOM 782 O GLU A 47 -11.322 10.710 9.183 1.00 0.00 O ATOM 783 CB GLU A 47 -14.000 9.971 10.662 1.00 0.00 C ATOM 784 CG GLU A 47 -14.184 10.496 12.081 1.00 0.00 C ATOM 785 CD GLU A 47 -13.276 11.658 12.409 1.00 0.00 C ATOM 786 OE1 GLU A 47 -13.543 12.779 11.926 1.00 0.00 O ATOM 787 OE2 GLU A 47 -12.295 11.455 13.152 1.00 0.00 O ATOM 0 H GLU A 47 -13.014 8.360 12.328 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.831 8.636 9.483 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.028 10.815 9.973 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.847 9.331 10.416 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -15.221 10.804 12.216 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -13.998 9.687 12.788 1.00 0.00 H new ATOM 794 N THR A 48 -10.663 10.222 11.253 1.00 0.00 N ATOM 795 CA THR A 48 -9.377 10.892 11.100 1.00 0.00 C ATOM 796 C THR A 48 -8.522 10.149 10.069 1.00 0.00 C ATOM 797 O THR A 48 -7.701 10.744 9.375 1.00 0.00 O ATOM 798 CB THR A 48 -8.614 11.001 12.446 1.00 0.00 C ATOM 799 OG1 THR A 48 -7.310 11.566 12.246 1.00 0.00 O ATOM 800 CG2 THR A 48 -8.476 9.644 13.116 1.00 0.00 C ATOM 0 H THR A 48 -10.851 9.868 12.191 1.00 0.00 H new ATOM 0 HA THR A 48 -9.572 11.906 10.752 1.00 0.00 H new ATOM 0 HB THR A 48 -9.196 11.654 13.096 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.845 11.628 13.106 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.937 9.756 14.057 1.00 0.00 H new ATOM 0 HG22 THR A 48 -9.466 9.233 13.312 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.926 8.969 12.460 1.00 0.00 H new ATOM 808 N GLU A 49 -8.753 8.847 9.964 1.00 0.00 N ATOM 809 CA GLU A 49 -7.967 7.978 9.102 1.00 0.00 C ATOM 810 C GLU A 49 -8.515 7.941 7.672 1.00 0.00 C ATOM 811 O GLU A 49 -7.864 7.408 6.780 1.00 0.00 O ATOM 812 CB GLU A 49 -7.941 6.557 9.671 1.00 0.00 C ATOM 813 CG GLU A 49 -7.389 6.460 11.085 1.00 0.00 C ATOM 814 CD GLU A 49 -5.919 6.810 11.168 1.00 0.00 C ATOM 815 OE1 GLU A 49 -5.079 5.918 10.934 1.00 0.00 O ATOM 816 OE2 GLU A 49 -5.597 7.975 11.470 1.00 0.00 O ATOM 0 H GLU A 49 -9.492 8.364 10.475 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.956 8.385 9.067 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.954 6.155 9.660 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.341 5.926 9.015 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.954 7.127 11.737 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.538 5.447 11.459 1.00 0.00 H new ATOM 823 N LYS A 50 -9.721 8.470 7.454 1.00 0.00 N ATOM 824 CA LYS A 50 -10.383 8.312 6.154 1.00 0.00 C ATOM 825 C LYS A 50 -9.717 9.129 5.038 1.00 0.00 C ATOM 826 O LYS A 50 -9.992 8.902 3.861 1.00 0.00 O ATOM 827 CB LYS A 50 -11.897 8.616 6.231 1.00 0.00 C ATOM 828 CG LYS A 50 -12.284 10.038 6.630 1.00 0.00 C ATOM 829 CD LYS A 50 -12.045 11.057 5.525 1.00 0.00 C ATOM 830 CE LYS A 50 -12.474 12.453 5.951 1.00 0.00 C ATOM 831 NZ LYS A 50 -11.838 12.870 7.234 1.00 0.00 N ATOM 0 H LYS A 50 -10.252 9.001 8.144 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.265 7.261 5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.338 8.402 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.348 7.926 6.944 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.337 10.056 6.910 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -11.714 10.329 7.513 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.988 11.065 5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.596 10.763 4.632 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -12.213 13.166 5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.558 12.481 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.077 13.862 7.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.187 12.267 8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.805 12.772 7.158 1.00 0.00 H new ATOM 845 N ARG A 51 -8.850 10.075 5.399 1.00 0.00 N ATOM 846 CA ARG A 51 -8.212 10.942 4.405 1.00 0.00 C ATOM 847 C ARG A 51 -7.428 10.148 3.351 1.00 0.00 C ATOM 848 O ARG A 51 -7.704 10.290 2.162 1.00 0.00 O ATOM 849 CB ARG A 51 -7.306 11.998 5.063 1.00 0.00 C ATOM 850 CG ARG A 51 -6.351 12.680 4.086 1.00 0.00 C ATOM 851 CD ARG A 51 -7.093 13.463 3.011 1.00 0.00 C ATOM 852 NE ARG A 51 -6.255 13.715 1.840 1.00 0.00 N ATOM 853 CZ ARG A 51 -6.251 14.859 1.151 1.00 0.00 C ATOM 854 NH1 ARG A 51 -6.953 15.903 1.580 1.00 0.00 N ATOM 855 NH2 ARG A 51 -5.521 14.961 0.047 1.00 0.00 N ATOM 0 H ARG A 51 -8.574 10.261 6.363 1.00 0.00 H new ATOM 0 HA ARG A 51 -9.023 11.459 3.893 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.930 12.756 5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.725 11.524 5.854 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.692 13.353 4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.718 11.928 3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.982 12.910 2.708 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.434 14.412 3.424 1.00 0.00 H new ATOM 0 HE ARG A 51 -5.633 12.969 1.529 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.498 15.833 2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -6.946 16.774 1.050 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.966 14.167 -0.272 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -5.515 15.833 -0.482 1.00 0.00 H new ATOM 869 N PRO A 52 -6.437 9.312 3.737 1.00 0.00 N ATOM 870 CA PRO A 52 -5.607 8.602 2.759 1.00 0.00 C ATOM 871 C PRO A 52 -6.395 7.661 1.866 1.00 0.00 C ATOM 872 O PRO A 52 -5.948 7.324 0.774 1.00 0.00 O ATOM 873 CB PRO A 52 -4.595 7.827 3.610 1.00 0.00 C ATOM 874 CG PRO A 52 -4.610 8.507 4.935 1.00 0.00 C ATOM 875 CD PRO A 52 -6.012 9.013 5.118 1.00 0.00 C ATOM 0 HA PRO A 52 -5.142 9.303 2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.876 6.778 3.701 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.601 7.853 3.164 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -4.336 7.816 5.732 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.892 9.326 4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.653 8.266 5.585 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -6.042 9.900 5.751 1.00 0.00 H new ATOM 883 N PHE A 53 -7.567 7.250 2.315 1.00 0.00 N ATOM 884 CA PHE A 53 -8.462 6.484 1.466 1.00 0.00 C ATOM 885 C PHE A 53 -8.831 7.312 0.248 1.00 0.00 C ATOM 886 O PHE A 53 -8.865 6.828 -0.881 1.00 0.00 O ATOM 887 CB PHE A 53 -9.734 6.126 2.218 1.00 0.00 C ATOM 888 CG PHE A 53 -9.549 5.125 3.314 1.00 0.00 C ATOM 889 CD1 PHE A 53 -9.036 5.502 4.543 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.906 3.809 3.116 1.00 0.00 C ATOM 891 CE1 PHE A 53 -8.889 4.581 5.558 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.762 2.881 4.127 1.00 0.00 C ATOM 893 CZ PHE A 53 -9.250 3.266 5.350 1.00 0.00 C ATOM 0 H PHE A 53 -7.920 7.432 3.255 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.955 5.568 1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -10.158 7.036 2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.463 5.737 1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.748 6.530 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.303 3.501 2.160 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.492 4.888 6.514 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.050 1.853 3.962 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.133 2.540 6.141 1.00 0.00 H new ATOM 903 N ILE A 54 -9.070 8.584 0.494 1.00 0.00 N ATOM 904 CA ILE A 54 -9.533 9.478 -0.548 1.00 0.00 C ATOM 905 C ILE A 54 -8.326 9.979 -1.330 1.00 0.00 C ATOM 906 O ILE A 54 -8.382 10.204 -2.538 1.00 0.00 O ATOM 907 CB ILE A 54 -10.313 10.678 0.042 1.00 0.00 C ATOM 908 CG1 ILE A 54 -11.482 10.187 0.905 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.818 11.595 -1.064 1.00 0.00 C ATOM 910 CD1 ILE A 54 -12.491 9.345 0.150 1.00 0.00 C ATOM 0 H ILE A 54 -8.951 9.022 1.407 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.213 8.934 -1.204 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.631 11.248 0.672 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.087 9.604 1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.992 11.050 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.363 12.430 -0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.972 11.975 -1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.482 11.037 -1.725 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -13.287 9.036 0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.916 9.930 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.997 8.462 -0.256 1.00 0.00 H new ATOM 922 N ASP A 55 -7.226 10.127 -0.604 1.00 0.00 N ATOM 923 CA ASP A 55 -5.975 10.632 -1.156 1.00 0.00 C ATOM 924 C ASP A 55 -5.389 9.640 -2.159 1.00 0.00 C ATOM 925 O ASP A 55 -4.953 10.024 -3.247 1.00 0.00 O ATOM 926 CB ASP A 55 -4.988 10.897 -0.013 1.00 0.00 C ATOM 927 CG ASP A 55 -3.823 11.774 -0.422 1.00 0.00 C ATOM 928 OD1 ASP A 55 -4.064 12.913 -0.880 1.00 0.00 O ATOM 929 OD2 ASP A 55 -2.664 11.349 -0.263 1.00 0.00 O ATOM 0 H ASP A 55 -7.176 9.899 0.389 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.167 11.565 -1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.518 11.370 0.814 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.606 9.945 0.356 1.00 0.00 H new ATOM 934 N GLU A 56 -5.403 8.360 -1.801 1.00 0.00 N ATOM 935 CA GLU A 56 -4.951 7.310 -2.705 1.00 0.00 C ATOM 936 C GLU A 56 -5.908 7.182 -3.884 1.00 0.00 C ATOM 937 O GLU A 56 -5.491 6.869 -4.998 1.00 0.00 O ATOM 938 CB GLU A 56 -4.826 5.973 -1.975 1.00 0.00 C ATOM 939 CG GLU A 56 -3.691 5.941 -0.966 1.00 0.00 C ATOM 940 CD GLU A 56 -2.336 6.183 -1.600 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.980 7.354 -1.823 1.00 0.00 O ATOM 942 OE2 GLU A 56 -1.613 5.202 -1.859 1.00 0.00 O ATOM 0 H GLU A 56 -5.722 8.026 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.964 7.585 -3.079 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.764 5.758 -1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.674 5.180 -2.707 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.869 6.697 -0.201 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.685 4.974 -0.463 1.00 0.00 H new ATOM 949 N ALA A 57 -7.195 7.434 -3.636 1.00 0.00 N ATOM 950 CA ALA A 57 -8.187 7.443 -4.705 1.00 0.00 C ATOM 951 C ALA A 57 -7.820 8.474 -5.773 1.00 0.00 C ATOM 952 O ALA A 57 -8.018 8.244 -6.968 1.00 0.00 O ATOM 953 CB ALA A 57 -9.578 7.724 -4.153 1.00 0.00 C ATOM 0 H ALA A 57 -7.570 7.633 -2.709 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.195 6.455 -5.165 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.300 7.726 -4.970 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.847 6.951 -3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.585 8.697 -3.661 1.00 0.00 H new ATOM 959 N LYS A 58 -7.269 9.601 -5.333 1.00 0.00 N ATOM 960 CA LYS A 58 -6.826 10.644 -6.249 1.00 0.00 C ATOM 961 C LYS A 58 -5.629 10.162 -7.059 1.00 0.00 C ATOM 962 O LYS A 58 -5.526 10.425 -8.258 1.00 0.00 O ATOM 963 CB LYS A 58 -6.451 11.913 -5.479 1.00 0.00 C ATOM 964 CG LYS A 58 -7.557 12.433 -4.576 1.00 0.00 C ATOM 965 CD LYS A 58 -8.822 12.739 -5.360 1.00 0.00 C ATOM 966 CE LYS A 58 -9.965 13.136 -4.439 1.00 0.00 C ATOM 967 NZ LYS A 58 -11.217 13.409 -5.193 1.00 0.00 N ATOM 0 H LYS A 58 -7.119 9.814 -4.347 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.648 10.874 -6.927 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -5.566 11.712 -4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.180 12.692 -6.191 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.776 11.694 -3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.217 13.334 -4.066 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -8.627 13.545 -6.068 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -9.110 11.865 -5.944 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -10.143 12.339 -3.717 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.682 14.023 -3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -11.971 13.676 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -11.055 14.187 -5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.501 12.555 -5.714 1.00 0.00 H new ATOM 981 N ARG A 59 -4.730 9.447 -6.394 1.00 0.00 N ATOM 982 CA ARG A 59 -3.557 8.887 -7.050 1.00 0.00 C ATOM 983 C ARG A 59 -3.964 7.807 -8.047 1.00 0.00 C ATOM 984 O ARG A 59 -3.384 7.695 -9.127 1.00 0.00 O ATOM 985 CB ARG A 59 -2.587 8.337 -6.014 1.00 0.00 C ATOM 986 CG ARG A 59 -1.963 9.444 -5.196 1.00 0.00 C ATOM 987 CD ARG A 59 -0.903 8.939 -4.246 1.00 0.00 C ATOM 988 NE ARG A 59 -0.176 10.061 -3.672 1.00 0.00 N ATOM 989 CZ ARG A 59 -0.242 10.411 -2.388 1.00 0.00 C ATOM 990 NH1 ARG A 59 -0.938 9.675 -1.533 1.00 0.00 N ATOM 991 NH2 ARG A 59 0.398 11.490 -1.954 1.00 0.00 N ATOM 0 H ARG A 59 -4.792 9.241 -5.397 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.053 9.680 -7.603 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.112 7.647 -5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.804 7.767 -6.514 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.523 10.182 -5.867 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.741 9.954 -4.628 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.364 8.350 -3.453 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.214 8.280 -4.774 1.00 0.00 H new ATOM 0 HE ARG A 59 0.420 10.613 -4.289 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.424 8.839 -1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.987 9.945 -0.550 1.00 0.00 H new ATOM 0 HH21 ARG A 59 0.943 12.055 -2.604 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.344 11.754 -0.970 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.974 7.024 -7.680 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.527 6.020 -8.577 1.00 0.00 C ATOM 1007 C LEU A 60 -6.060 6.675 -9.846 1.00 0.00 C ATOM 1008 O LEU A 60 -5.820 6.189 -10.948 1.00 0.00 O ATOM 1009 CB LEU A 60 -6.646 5.231 -7.889 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.209 4.375 -6.699 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.410 3.681 -6.076 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -5.164 3.356 -7.129 1.00 0.00 C ATOM 0 H LEU A 60 -5.425 7.067 -6.766 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.727 5.329 -8.843 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.407 5.934 -7.549 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.117 4.583 -8.628 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.761 5.027 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.082 3.076 -5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.124 4.429 -5.732 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -7.885 3.040 -6.818 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.865 2.756 -6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.584 2.706 -7.897 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.293 3.875 -7.530 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.775 7.784 -9.679 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.293 8.544 -10.812 1.00 0.00 C ATOM 1026 C ARG A 61 -6.159 8.959 -11.745 1.00 0.00 C ATOM 1027 O ARG A 61 -6.246 8.772 -12.956 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.056 9.784 -10.327 1.00 0.00 C ATOM 1029 CG ARG A 61 -8.506 10.706 -11.454 1.00 0.00 C ATOM 1030 CD ARG A 61 -9.287 11.901 -10.929 1.00 0.00 C ATOM 1031 NE ARG A 61 -9.551 12.887 -11.981 1.00 0.00 N ATOM 1032 CZ ARG A 61 -10.770 13.297 -12.338 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -11.842 12.833 -11.710 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -10.915 14.181 -13.319 1.00 0.00 N ATOM 0 H ARG A 61 -7.009 8.177 -8.767 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.981 7.903 -11.363 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.930 9.463 -9.761 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.421 10.345 -9.642 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.634 11.056 -12.007 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.125 10.147 -12.156 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.232 11.560 -10.506 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.728 12.373 -10.121 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.751 13.286 -12.472 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.737 12.160 -10.951 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.772 13.149 -11.986 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.094 14.548 -13.801 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.847 14.493 -13.591 1.00 0.00 H new ATOM 1048 N ALA A 62 -5.088 9.494 -11.168 1.00 0.00 N ATOM 1049 CA ALA A 62 -3.943 9.952 -11.944 1.00 0.00 C ATOM 1050 C ALA A 62 -3.304 8.804 -12.722 1.00 0.00 C ATOM 1051 O ALA A 62 -3.048 8.919 -13.922 1.00 0.00 O ATOM 1052 CB ALA A 62 -2.919 10.603 -11.025 1.00 0.00 C ATOM 0 H ALA A 62 -4.990 9.621 -10.161 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.295 10.688 -12.667 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.066 10.943 -11.613 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.374 11.455 -10.519 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.583 9.878 -10.284 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.078 7.688 -12.044 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.414 6.546 -12.647 1.00 0.00 C ATOM 1060 C LEU A 63 -3.288 5.920 -13.704 1.00 0.00 C ATOM 1061 O LEU A 63 -2.807 5.488 -14.751 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.046 5.505 -11.586 1.00 0.00 C ATOM 1063 CG LEU A 63 -1.063 5.985 -10.514 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -0.848 4.901 -9.469 1.00 0.00 C ATOM 1065 CD2 LEU A 63 0.266 6.387 -11.141 1.00 0.00 C ATOM 0 H LEU A 63 -3.347 7.551 -11.070 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.496 6.901 -13.116 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -2.960 5.172 -11.095 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.618 4.636 -12.086 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.490 6.861 -10.026 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.147 5.257 -8.714 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.799 4.659 -8.995 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.443 4.009 -9.948 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.949 6.725 -10.361 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.699 5.530 -11.656 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.102 7.195 -11.854 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.574 5.890 -13.445 1.00 0.00 N ATOM 1078 CA HIS A 64 -5.486 5.245 -14.356 1.00 0.00 C ATOM 1079 C HIS A 64 -5.828 6.129 -15.551 1.00 0.00 C ATOM 1080 O HIS A 64 -6.279 5.635 -16.583 1.00 0.00 O ATOM 1081 CB HIS A 64 -6.756 4.807 -13.637 1.00 0.00 C ATOM 1082 CG HIS A 64 -6.566 3.617 -12.745 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -5.839 2.507 -13.116 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -7.008 3.369 -11.490 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -5.845 1.631 -12.134 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -6.545 2.127 -11.131 1.00 0.00 N ATOM 0 H HIS A 64 -5.008 6.301 -12.619 1.00 0.00 H new ATOM 0 HA HIS A 64 -4.978 4.360 -14.739 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.131 5.640 -13.042 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.521 4.575 -14.378 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -7.613 4.026 -10.883 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -5.358 0.667 -12.147 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -6.714 1.665 -10.238 1.00 0.00 H new