USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 448 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 37 ASN :FLIP amide:sc= -1.04! C(o=-7!,f=-3.9!) USER MOD Set 1.2: A 57 ASN :FLIP amide:sc= -2.83 F(o=-7.1!,f=-3.9) USER MOD Set 2.1: A 30 ASN : amide:sc= -7.25! C(o=-7.8!,f=-15!) USER MOD Set 2.2: A 36 MET CE :methyl -111:sc= -0.579 (180deg=0) USER MOD Set 3.1: A 16 SER OG : rot -150:sc= -0.164 USER MOD Set 3.2: A 28 MET CE :methyl -134:sc= -0.0518 (180deg=-2.35!) USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= -4.17! (180deg=-4.39!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -30:sc= -2.82 USER MOD Single : A 13 GLN : amide:sc= -3.8! C(o=-3.8!,f=-7.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.646 X(o=-0.65,f=-0.59) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 160:sc= -0.027 (180deg=-0.271) USER MOD Single : A 26 MET CE :methyl 180:sc=-0.00789 (180deg=-0.00789) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 163:sc= 0.862 (180deg=-0.0115) USER MOD Single : A 35 SER OG : rot -4:sc= 0.129 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -160:sc= -2.04 (180deg=-3.15) USER MOD Single : A 46 THR OG1 : rot 167:sc= -1.18! USER MOD Single : A 50 THR OG1 : rot 55:sc= 0.903 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 157:sc= -0.197 (180deg=-1.48) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.516 3.746 -4.128 1.00 0.00 N ATOM 105 CA LYS A 8 -5.913 2.339 -4.039 1.00 0.00 C ATOM 106 C LYS A 8 -6.062 1.919 -2.581 1.00 0.00 C ATOM 107 O LYS A 8 -5.260 2.307 -1.732 1.00 0.00 O ATOM 108 CB LYS A 8 -4.856 1.461 -4.719 1.00 0.00 C ATOM 109 CG LYS A 8 -5.435 0.060 -5.002 1.00 0.00 C ATOM 110 CD LYS A 8 -6.194 0.048 -6.351 1.00 0.00 C ATOM 111 CE LYS A 8 -5.248 -0.327 -7.503 1.00 0.00 C ATOM 112 NZ LYS A 8 -4.244 0.758 -7.704 1.00 0.00 N ATOM 0 HA LYS A 8 -6.872 2.214 -4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.532 1.924 -5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.976 1.378 -4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.630 -0.675 -5.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.109 -0.231 -4.196 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.018 -0.664 -6.304 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.631 1.029 -6.537 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.742 -1.266 -7.280 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.818 -0.482 -8.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.565 0.471 -8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.729 1.629 -8.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.737 0.932 -6.813 1.00 0.00 H new ATOM 126 N THR A 9 -7.094 1.125 -2.296 1.00 0.00 N ATOM 127 CA THR A 9 -7.338 0.663 -0.929 1.00 0.00 C ATOM 128 C THR A 9 -8.011 -0.708 -0.929 1.00 0.00 C ATOM 129 O THR A 9 -8.799 -1.033 -1.817 1.00 0.00 O ATOM 130 CB THR A 9 -8.226 1.678 -0.183 1.00 0.00 C ATOM 131 OG1 THR A 9 -9.143 2.261 -1.099 1.00 0.00 O ATOM 132 CG2 THR A 9 -7.363 2.780 0.439 1.00 0.00 C ATOM 0 H THR A 9 -7.768 0.791 -2.985 1.00 0.00 H new ATOM 0 HA THR A 9 -6.378 0.576 -0.421 1.00 0.00 H new ATOM 0 HB THR A 9 -8.768 1.161 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.711 2.906 -0.628 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.002 3.491 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.659 2.337 1.144 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.813 3.298 -0.346 1.00 0.00 H new ATOM 140 N TYR A 10 -7.698 -1.496 0.097 1.00 0.00 N ATOM 141 CA TYR A 10 -8.272 -2.834 0.255 1.00 0.00 C ATOM 142 C TYR A 10 -8.510 -3.117 1.737 1.00 0.00 C ATOM 143 O TYR A 10 -7.592 -3.503 2.460 1.00 0.00 O ATOM 144 CB TYR A 10 -7.335 -3.900 -0.323 1.00 0.00 C ATOM 145 CG TYR A 10 -6.926 -3.546 -1.740 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.904 -3.335 -2.724 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.566 -3.441 -2.076 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.524 -3.018 -4.034 1.00 0.00 C ATOM 149 CE2 TYR A 10 -5.191 -3.125 -3.385 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.168 -2.912 -4.363 1.00 0.00 C ATOM 151 OH TYR A 10 -5.796 -2.604 -5.656 1.00 0.00 O ATOM 0 H TYR A 10 -7.047 -1.231 0.836 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.217 -2.871 -0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.448 -3.990 0.305 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.831 -4.870 -0.315 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.951 -3.417 -2.471 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.810 -3.605 -1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.277 -2.855 -4.790 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.145 -3.045 -3.642 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.468 -2.949 -6.281 1.00 0.00 H new ATOM 161 N ASP A 11 -9.745 -2.913 2.183 1.00 0.00 N ATOM 162 CA ASP A 11 -10.097 -3.133 3.581 1.00 0.00 C ATOM 163 C ASP A 11 -9.621 -4.500 4.067 1.00 0.00 C ATOM 164 O ASP A 11 -10.301 -5.507 3.877 1.00 0.00 O ATOM 165 CB ASP A 11 -11.611 -3.033 3.755 1.00 0.00 C ATOM 166 CG ASP A 11 -12.068 -1.596 3.534 1.00 0.00 C ATOM 167 OD1 ASP A 11 -12.039 -0.833 4.486 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.441 -1.279 2.417 1.00 0.00 O ATOM 0 H ASP A 11 -10.518 -2.596 1.598 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.602 -2.366 4.176 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.111 -3.695 3.048 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.893 -3.363 4.755 1.00 0.00 H new ATOM 173 N LEU A 12 -8.454 -4.520 4.705 1.00 0.00 N ATOM 174 CA LEU A 12 -7.894 -5.764 5.228 1.00 0.00 C ATOM 175 C LEU A 12 -8.716 -6.245 6.426 1.00 0.00 C ATOM 176 O LEU A 12 -9.205 -5.442 7.219 1.00 0.00 O ATOM 177 CB LEU A 12 -6.416 -5.523 5.639 1.00 0.00 C ATOM 178 CG LEU A 12 -5.441 -6.391 4.807 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.650 -6.152 3.295 1.00 0.00 C ATOM 180 CD2 LEU A 12 -3.988 -6.045 5.201 1.00 0.00 C ATOM 0 H LEU A 12 -7.880 -3.694 4.872 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.929 -6.536 4.459 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.169 -4.470 5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.291 -5.749 6.698 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.637 -7.443 5.015 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.955 -6.772 2.729 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.673 -6.413 3.023 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.470 -5.102 3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.298 -6.654 4.617 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.798 -4.990 5.002 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.841 -6.246 6.262 1.00 0.00 H new ATOM 192 N GLN A 13 -8.859 -7.560 6.546 1.00 0.00 N ATOM 193 CA GLN A 13 -9.617 -8.135 7.650 1.00 0.00 C ATOM 194 C GLN A 13 -8.912 -7.859 8.974 1.00 0.00 C ATOM 195 O GLN A 13 -9.472 -8.087 10.047 1.00 0.00 O ATOM 196 CB GLN A 13 -9.769 -9.646 7.453 1.00 0.00 C ATOM 197 CG GLN A 13 -10.801 -9.919 6.356 1.00 0.00 C ATOM 198 CD GLN A 13 -11.001 -11.421 6.191 1.00 0.00 C ATOM 199 OE1 GLN A 13 -10.050 -12.193 6.317 1.00 0.00 O ATOM 200 NE2 GLN A 13 -12.189 -11.886 5.915 1.00 0.00 N ATOM 0 H GLN A 13 -8.464 -8.242 5.899 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.605 -7.675 7.670 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.809 -10.086 7.181 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.082 -10.115 8.386 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.748 -9.443 6.610 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.467 -9.483 5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -12.976 -11.245 5.811 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -12.330 -12.890 5.803 1.00 0.00 H new ATOM 209 N ASP A 14 -7.680 -7.363 8.889 1.00 0.00 N ATOM 210 CA ASP A 14 -6.897 -7.052 10.085 1.00 0.00 C ATOM 211 C ASP A 14 -7.138 -5.611 10.520 1.00 0.00 C ATOM 212 O ASP A 14 -6.410 -5.074 11.355 1.00 0.00 O ATOM 213 CB ASP A 14 -5.408 -7.257 9.800 1.00 0.00 C ATOM 214 CG ASP A 14 -5.132 -8.726 9.502 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.026 -9.493 10.445 1.00 0.00 O ATOM 216 OD2 ASP A 14 -5.029 -9.064 8.333 1.00 0.00 O ATOM 0 H ASP A 14 -7.203 -7.168 8.009 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.210 -7.720 10.887 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.103 -6.642 8.953 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.817 -6.934 10.657 1.00 0.00 H new ATOM 221 N GLY A 15 -8.162 -4.989 9.946 1.00 0.00 N ATOM 222 CA GLY A 15 -8.491 -3.607 10.279 1.00 0.00 C ATOM 223 C GLY A 15 -7.575 -2.639 9.539 1.00 0.00 C ATOM 224 O GLY A 15 -7.880 -1.453 9.411 1.00 0.00 O ATOM 0 H GLY A 15 -8.775 -5.416 9.252 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.530 -3.403 10.019 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.396 -3.455 11.354 1.00 0.00 H new ATOM 228 N SER A 16 -6.449 -3.154 9.054 1.00 0.00 N ATOM 229 CA SER A 16 -5.493 -2.325 8.327 1.00 0.00 C ATOM 230 C SER A 16 -5.992 -2.048 6.913 1.00 0.00 C ATOM 231 O SER A 16 -7.085 -2.471 6.533 1.00 0.00 O ATOM 232 CB SER A 16 -4.138 -3.027 8.264 1.00 0.00 C ATOM 233 OG SER A 16 -4.302 -4.315 7.688 1.00 0.00 O ATOM 0 H SER A 16 -6.178 -4.133 9.150 1.00 0.00 H new ATOM 0 HA SER A 16 -5.386 -1.377 8.854 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.438 -2.438 7.672 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.714 -3.115 9.264 1.00 0.00 H new ATOM 0 HG SER A 16 -3.627 -4.925 8.053 1.00 0.00 H new ATOM 239 N LYS A 17 -5.183 -1.332 6.134 1.00 0.00 N ATOM 240 CA LYS A 17 -5.545 -0.995 4.756 1.00 0.00 C ATOM 241 C LYS A 17 -4.293 -0.870 3.898 1.00 0.00 C ATOM 242 O LYS A 17 -3.387 -0.103 4.222 1.00 0.00 O ATOM 243 CB LYS A 17 -6.309 0.332 4.722 1.00 0.00 C ATOM 244 CG LYS A 17 -7.690 0.152 5.358 1.00 0.00 C ATOM 245 CD LYS A 17 -8.517 1.434 5.182 1.00 0.00 C ATOM 246 CE LYS A 17 -8.824 1.681 3.695 1.00 0.00 C ATOM 247 NZ LYS A 17 -10.113 2.422 3.576 1.00 0.00 N ATOM 0 H LYS A 17 -4.275 -0.974 6.431 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.177 -1.791 4.362 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.749 1.098 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.414 0.675 3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.206 -0.690 4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.585 -0.081 6.418 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.448 1.352 5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.972 2.284 5.592 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.018 2.253 3.235 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.886 0.732 3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -10.325 2.591 2.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.877 1.859 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.037 3.333 4.072 1.00 0.00 H new ATOM 261 N VAL A 18 -4.243 -1.617 2.797 1.00 0.00 N ATOM 262 CA VAL A 18 -3.085 -1.558 1.903 1.00 0.00 C ATOM 263 C VAL A 18 -3.248 -0.394 0.922 1.00 0.00 C ATOM 264 O VAL A 18 -4.365 0.016 0.611 1.00 0.00 O ATOM 265 CB VAL A 18 -2.907 -2.888 1.114 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.425 -3.276 1.023 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.673 -4.028 1.795 1.00 0.00 C ATOM 0 H VAL A 18 -4.978 -2.261 2.504 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.195 -1.405 2.513 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.303 -2.728 0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.326 -4.209 0.467 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.873 -2.488 0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.021 -3.407 2.027 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.535 -4.949 1.228 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.295 -4.166 2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.734 -3.781 1.834 1.00 0.00 H new ATOM 277 N HIS A 19 -2.126 0.115 0.432 1.00 0.00 N ATOM 278 CA HIS A 19 -2.129 1.219 -0.527 1.00 0.00 C ATOM 279 C HIS A 19 -1.006 0.987 -1.533 1.00 0.00 C ATOM 280 O HIS A 19 0.167 0.934 -1.167 1.00 0.00 O ATOM 281 CB HIS A 19 -1.960 2.558 0.236 1.00 0.00 C ATOM 282 CG HIS A 19 -1.075 3.522 -0.519 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.583 4.464 -1.399 1.00 0.00 N ATOM 284 CD2 HIS A 19 0.286 3.696 -0.526 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.541 5.157 -1.897 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.622 4.728 -1.397 1.00 0.00 N ATOM 0 H HIS A 19 -1.195 -0.219 0.683 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.072 1.267 -1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.938 3.011 0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.532 2.365 1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.990 3.120 0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.634 5.961 -2.612 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.555 5.081 -1.608 1.00 0.00 H new ATOM 295 N VAL A 20 -1.377 0.821 -2.798 1.00 0.00 N ATOM 296 CA VAL A 20 -0.396 0.559 -3.852 1.00 0.00 C ATOM 297 C VAL A 20 -0.004 1.851 -4.573 1.00 0.00 C ATOM 298 O VAL A 20 -0.835 2.735 -4.785 1.00 0.00 O ATOM 299 CB VAL A 20 -0.970 -0.490 -4.836 1.00 0.00 C ATOM 300 CG1 VAL A 20 -1.956 -1.391 -4.088 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.702 0.189 -6.005 1.00 0.00 C ATOM 0 H VAL A 20 -2.344 0.862 -3.120 1.00 0.00 H new ATOM 0 HA VAL A 20 0.514 0.158 -3.404 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.143 -1.075 -5.237 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.364 -2.132 -4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.440 -1.897 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.767 -0.786 -3.683 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.094 -0.572 -6.680 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.525 0.791 -5.619 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.007 0.830 -6.547 1.00 0.00 H new ATOM 311 N PHE A 21 1.271 1.946 -4.940 1.00 0.00 N ATOM 312 CA PHE A 21 1.777 3.127 -5.630 1.00 0.00 C ATOM 313 C PHE A 21 1.458 3.060 -7.121 1.00 0.00 C ATOM 314 O PHE A 21 0.686 2.210 -7.563 1.00 0.00 O ATOM 315 CB PHE A 21 3.292 3.226 -5.441 1.00 0.00 C ATOM 316 CG PHE A 21 3.604 3.412 -3.974 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.700 2.297 -3.134 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.798 4.697 -3.457 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.989 2.468 -1.775 1.00 0.00 C ATOM 320 CE2 PHE A 21 4.087 4.870 -2.099 1.00 0.00 C ATOM 321 CZ PHE A 21 4.183 3.754 -1.257 1.00 0.00 C ATOM 0 H PHE A 21 1.970 1.222 -4.772 1.00 0.00 H new ATOM 0 HA PHE A 21 1.293 4.007 -5.206 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.776 2.324 -5.815 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.688 4.063 -6.017 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.551 1.305 -3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.725 5.557 -4.107 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.062 1.608 -1.126 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.236 5.863 -1.700 1.00 0.00 H new ATOM 0 HZ PHE A 21 4.407 3.886 -0.209 1.00 0.00 H new ATOM 331 N LYS A 22 2.061 3.962 -7.889 1.00 0.00 N ATOM 332 CA LYS A 22 1.840 3.997 -9.328 1.00 0.00 C ATOM 333 C LYS A 22 2.633 2.890 -10.017 1.00 0.00 C ATOM 334 O LYS A 22 2.328 2.503 -11.144 1.00 0.00 O ATOM 335 CB LYS A 22 2.260 5.358 -9.890 1.00 0.00 C ATOM 336 CG LYS A 22 1.774 6.471 -8.958 1.00 0.00 C ATOM 337 CD LYS A 22 0.259 6.350 -8.758 1.00 0.00 C ATOM 338 CE LYS A 22 -0.286 7.652 -8.167 1.00 0.00 C ATOM 339 NZ LYS A 22 -1.762 7.542 -8.000 1.00 0.00 N ATOM 0 H LYS A 22 2.703 4.674 -7.540 1.00 0.00 H new ATOM 0 HA LYS A 22 0.778 3.840 -9.518 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.344 5.402 -9.991 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.841 5.496 -10.887 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.284 6.403 -7.997 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.018 7.446 -9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.228 6.139 -9.710 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.035 5.515 -8.094 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.186 7.853 -7.205 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.045 8.490 -8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.133 8.427 -7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.204 7.370 -8.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.981 6.752 -7.359 1.00 0.00 H new ATOM 353 N ASP A 23 3.651 2.384 -9.327 1.00 0.00 N ATOM 354 CA ASP A 23 4.478 1.318 -9.879 1.00 0.00 C ATOM 355 C ASP A 23 3.757 -0.020 -9.777 1.00 0.00 C ATOM 356 O ASP A 23 4.291 -1.059 -10.169 1.00 0.00 O ATOM 357 CB ASP A 23 5.807 1.244 -9.126 1.00 0.00 C ATOM 358 CG ASP A 23 6.553 2.570 -9.252 1.00 0.00 C ATOM 359 OD1 ASP A 23 5.897 3.598 -9.254 1.00 0.00 O ATOM 360 OD2 ASP A 23 7.769 2.536 -9.343 1.00 0.00 O ATOM 0 H ASP A 23 3.921 2.692 -8.393 1.00 0.00 H new ATOM 0 HA ASP A 23 4.670 1.537 -10.929 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.627 1.017 -8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.417 0.435 -9.527 1.00 0.00 H new ATOM 365 N GLY A 24 2.538 0.014 -9.248 1.00 0.00 N ATOM 366 CA GLY A 24 1.741 -1.199 -9.096 1.00 0.00 C ATOM 367 C GLY A 24 2.096 -1.929 -7.804 1.00 0.00 C ATOM 368 O GLY A 24 1.346 -2.790 -7.344 1.00 0.00 O ATOM 0 H GLY A 24 2.082 0.865 -8.918 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.681 -0.944 -9.094 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.909 -1.858 -9.948 1.00 0.00 H new ATOM 372 N LYS A 25 3.238 -1.580 -7.219 1.00 0.00 N ATOM 373 CA LYS A 25 3.663 -2.214 -5.976 1.00 0.00 C ATOM 374 C LYS A 25 2.672 -1.880 -4.865 1.00 0.00 C ATOM 375 O LYS A 25 2.112 -0.786 -4.834 1.00 0.00 O ATOM 376 CB LYS A 25 5.060 -1.708 -5.599 1.00 0.00 C ATOM 377 CG LYS A 25 6.110 -2.384 -6.483 1.00 0.00 C ATOM 378 CD LYS A 25 7.508 -1.964 -6.025 1.00 0.00 C ATOM 379 CE LYS A 25 8.538 -2.385 -7.075 1.00 0.00 C ATOM 380 NZ LYS A 25 8.437 -1.482 -8.257 1.00 0.00 N ATOM 0 H LYS A 25 3.878 -0.872 -7.579 1.00 0.00 H new ATOM 0 HA LYS A 25 3.695 -3.295 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.110 -0.626 -5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.263 -1.920 -4.549 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.007 -3.468 -6.425 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.958 -2.105 -7.526 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.545 -0.885 -5.877 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.742 -2.426 -5.066 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.542 -2.340 -6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.365 -3.418 -7.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.318 -1.531 -8.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.639 -1.780 -8.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.283 -0.505 -7.935 1.00 0.00 H new ATOM 394 N MET A 26 2.458 -2.830 -3.962 1.00 0.00 N ATOM 395 CA MET A 26 1.526 -2.636 -2.859 1.00 0.00 C ATOM 396 C MET A 26 2.176 -1.814 -1.740 1.00 0.00 C ATOM 397 O MET A 26 3.313 -1.363 -1.867 1.00 0.00 O ATOM 398 CB MET A 26 1.056 -4.016 -2.330 1.00 0.00 C ATOM 399 CG MET A 26 -0.448 -4.196 -2.565 1.00 0.00 C ATOM 400 SD MET A 26 -0.899 -5.930 -2.303 1.00 0.00 S ATOM 401 CE MET A 26 -0.848 -6.448 -4.038 1.00 0.00 C ATOM 0 H MET A 26 2.917 -3.741 -3.972 1.00 0.00 H new ATOM 0 HA MET A 26 0.659 -2.081 -3.217 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.606 -4.811 -2.832 1.00 0.00 H new ATOM 0 HB3 MET A 26 1.276 -4.099 -1.266 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.012 -3.556 -1.886 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.707 -3.891 -3.579 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.100 -7.506 -4.109 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.567 -5.865 -4.613 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.153 -6.285 -4.437 1.00 0.00 H new ATOM 411 N GLY A 27 1.441 -1.623 -0.646 1.00 0.00 N ATOM 412 CA GLY A 27 1.963 -0.854 0.483 1.00 0.00 C ATOM 413 C GLY A 27 1.200 -1.173 1.760 1.00 0.00 C ATOM 414 O GLY A 27 -0.005 -0.946 1.846 1.00 0.00 O ATOM 0 H GLY A 27 0.496 -1.984 -0.517 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.021 -1.078 0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.888 0.212 0.267 1.00 0.00 H new ATOM 418 N MET A 28 1.907 -1.709 2.749 1.00 0.00 N ATOM 419 CA MET A 28 1.285 -2.070 4.018 1.00 0.00 C ATOM 420 C MET A 28 1.173 -0.862 4.944 1.00 0.00 C ATOM 421 O MET A 28 2.038 -0.632 5.788 1.00 0.00 O ATOM 422 CB MET A 28 2.115 -3.163 4.696 1.00 0.00 C ATOM 423 CG MET A 28 1.311 -3.816 5.821 1.00 0.00 C ATOM 424 SD MET A 28 -0.126 -4.705 5.154 1.00 0.00 S ATOM 425 CE MET A 28 -1.234 -4.459 6.564 1.00 0.00 C ATOM 0 H MET A 28 2.907 -1.903 2.697 1.00 0.00 H new ATOM 0 HA MET A 28 0.278 -2.435 3.816 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.406 -3.916 3.963 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.034 -2.736 5.097 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.947 -4.507 6.375 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.978 -3.054 6.526 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.721 -5.402 6.813 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.659 -4.110 7.422 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.990 -3.717 6.308 1.00 0.00 H new ATOM 435 N GLU A 29 0.091 -0.097 4.786 1.00 0.00 N ATOM 436 CA GLU A 29 -0.148 1.087 5.616 1.00 0.00 C ATOM 437 C GLU A 29 -1.298 0.828 6.585 1.00 0.00 C ATOM 438 O GLU A 29 -2.464 0.831 6.189 1.00 0.00 O ATOM 439 CB GLU A 29 -0.491 2.283 4.727 1.00 0.00 C ATOM 440 CG GLU A 29 -0.547 3.557 5.575 1.00 0.00 C ATOM 441 CD GLU A 29 -0.967 4.740 4.711 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.838 4.559 3.877 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.411 5.812 4.897 1.00 0.00 O ATOM 0 H GLU A 29 -0.634 -0.276 4.091 1.00 0.00 H new ATOM 0 HA GLU A 29 0.756 1.304 6.185 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.256 2.390 3.941 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.450 2.120 4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.253 3.427 6.396 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.429 3.750 6.021 1.00 0.00 H new ATOM 450 N ASN A 30 -0.968 0.604 7.853 1.00 0.00 N ATOM 451 CA ASN A 30 -1.990 0.345 8.860 1.00 0.00 C ATOM 452 C ASN A 30 -2.765 1.620 9.181 1.00 0.00 C ATOM 453 O ASN A 30 -2.260 2.728 9.000 1.00 0.00 O ATOM 454 CB ASN A 30 -1.345 -0.203 10.136 1.00 0.00 C ATOM 455 CG ASN A 30 -0.483 0.870 10.791 1.00 0.00 C ATOM 456 OD1 ASN A 30 -0.432 2.005 10.317 1.00 0.00 O ATOM 457 ND2 ASN A 30 0.205 0.576 11.861 1.00 0.00 N ATOM 0 H ASN A 30 -0.011 0.597 8.205 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.684 -0.395 8.461 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.118 -0.533 10.830 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.736 -1.075 9.899 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.786 1.287 12.305 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.162 -0.365 12.253 1.00 0.00 H new ATOM 464 N LYS A 31 -3.997 1.453 9.653 1.00 0.00 N ATOM 465 CA LYS A 31 -4.838 2.596 9.992 1.00 0.00 C ATOM 466 C LYS A 31 -4.250 3.378 11.164 1.00 0.00 C ATOM 467 O LYS A 31 -4.769 4.429 11.542 1.00 0.00 O ATOM 468 CB LYS A 31 -6.266 2.124 10.325 1.00 0.00 C ATOM 469 CG LYS A 31 -6.331 1.490 11.726 1.00 0.00 C ATOM 470 CD LYS A 31 -5.317 0.350 11.838 1.00 0.00 C ATOM 471 CE LYS A 31 -5.624 -0.485 13.082 1.00 0.00 C ATOM 472 NZ LYS A 31 -4.640 -1.601 13.188 1.00 0.00 N ATOM 0 H LYS A 31 -4.433 0.544 9.809 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.878 3.260 9.128 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.952 2.969 10.273 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.595 1.400 9.580 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.125 2.245 12.485 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.336 1.113 11.916 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -5.358 -0.277 10.947 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.306 0.753 11.898 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.578 0.141 13.973 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.637 -0.883 13.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.849 -2.169 14.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.705 -2.203 12.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.679 -1.211 13.262 1.00 0.00 H new ATOM 486 N PHE A 32 -3.172 2.859 11.740 1.00 0.00 N ATOM 487 CA PHE A 32 -2.532 3.518 12.875 1.00 0.00 C ATOM 488 C PHE A 32 -1.636 4.659 12.401 1.00 0.00 C ATOM 489 O PHE A 32 -1.074 5.397 13.209 1.00 0.00 O ATOM 490 CB PHE A 32 -1.701 2.497 13.667 1.00 0.00 C ATOM 491 CG PHE A 32 -1.484 2.995 15.079 1.00 0.00 C ATOM 492 CD1 PHE A 32 -2.535 2.950 16.004 1.00 0.00 C ATOM 493 CD2 PHE A 32 -0.235 3.500 15.463 1.00 0.00 C ATOM 494 CE1 PHE A 32 -2.338 3.411 17.310 1.00 0.00 C ATOM 495 CE2 PHE A 32 -0.038 3.960 16.770 1.00 0.00 C ATOM 496 CZ PHE A 32 -1.088 3.916 17.694 1.00 0.00 C ATOM 0 H PHE A 32 -2.725 1.991 11.444 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.308 3.932 13.519 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.213 1.535 13.686 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.741 2.338 13.177 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.498 2.559 15.709 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.576 3.534 14.750 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.149 3.378 18.022 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.925 4.349 17.066 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.935 4.271 18.703 1.00 0.00 H new ATOM 506 N GLY A 33 -1.510 4.798 11.085 1.00 0.00 N ATOM 507 CA GLY A 33 -0.681 5.854 10.514 1.00 0.00 C ATOM 508 C GLY A 33 0.794 5.472 10.552 1.00 0.00 C ATOM 509 O GLY A 33 1.670 6.338 10.552 1.00 0.00 O ATOM 0 H GLY A 33 -1.967 4.198 10.399 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.985 6.043 9.484 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.835 6.781 11.067 1.00 0.00 H new ATOM 513 N LYS A 34 1.065 4.168 10.582 1.00 0.00 N ATOM 514 CA LYS A 34 2.442 3.668 10.618 1.00 0.00 C ATOM 515 C LYS A 34 2.590 2.454 9.708 1.00 0.00 C ATOM 516 O LYS A 34 1.896 1.453 9.875 1.00 0.00 O ATOM 517 CB LYS A 34 2.818 3.282 12.050 1.00 0.00 C ATOM 518 CG LYS A 34 2.839 4.535 12.929 1.00 0.00 C ATOM 519 CD LYS A 34 3.478 4.201 14.278 1.00 0.00 C ATOM 520 CE LYS A 34 3.464 5.443 15.171 1.00 0.00 C ATOM 521 NZ LYS A 34 2.068 5.950 15.294 1.00 0.00 N ATOM 0 H LYS A 34 0.352 3.438 10.582 1.00 0.00 H new ATOM 0 HA LYS A 34 3.108 4.457 10.267 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.101 2.561 12.443 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.795 2.800 12.063 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.400 5.329 12.436 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.825 4.906 13.077 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.934 3.388 14.759 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.502 3.857 14.132 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.862 5.200 16.156 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.107 6.215 14.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.004 6.597 16.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.805 6.458 14.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.419 5.150 15.437 1.00 0.00 H new ATOM 535 N SER A 35 3.500 2.550 8.744 1.00 0.00 N ATOM 536 CA SER A 35 3.727 1.452 7.813 1.00 0.00 C ATOM 537 C SER A 35 4.187 0.202 8.556 1.00 0.00 C ATOM 538 O SER A 35 5.204 0.219 9.249 1.00 0.00 O ATOM 539 CB SER A 35 4.783 1.852 6.784 1.00 0.00 C ATOM 540 OG SER A 35 6.074 1.731 7.364 1.00 0.00 O ATOM 0 H SER A 35 4.087 3.369 8.588 1.00 0.00 H new ATOM 0 HA SER A 35 2.788 1.232 7.305 1.00 0.00 H new ATOM 0 HB2 SER A 35 4.707 1.216 5.902 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.615 2.877 6.453 1.00 0.00 H new ATOM 0 HG SER A 35 5.987 1.482 8.308 1.00 0.00 H new ATOM 546 N MET A 36 3.432 -0.885 8.404 1.00 0.00 N ATOM 547 CA MET A 36 3.770 -2.149 9.061 1.00 0.00 C ATOM 548 C MET A 36 4.575 -3.033 8.114 1.00 0.00 C ATOM 549 O MET A 36 4.075 -3.466 7.077 1.00 0.00 O ATOM 550 CB MET A 36 2.490 -2.876 9.484 1.00 0.00 C ATOM 551 CG MET A 36 1.885 -2.181 10.706 1.00 0.00 C ATOM 552 SD MET A 36 0.422 -3.094 11.256 1.00 0.00 S ATOM 553 CE MET A 36 0.541 -2.678 13.014 1.00 0.00 C ATOM 0 H MET A 36 2.586 -0.917 7.835 1.00 0.00 H new ATOM 0 HA MET A 36 4.371 -1.936 9.945 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.773 -2.879 8.663 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.711 -3.917 9.718 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.619 -2.131 11.510 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.614 -1.155 10.457 1.00 0.00 H new ATOM 0 HE1 MET A 36 0.803 -3.571 13.582 1.00 0.00 H new ATOM 0 HE2 MET A 36 1.309 -1.918 13.157 1.00 0.00 H new ATOM 0 HE3 MET A 36 -0.418 -2.294 13.363 1.00 0.00 H new ATOM 563 N ASN A 37 5.829 -3.284 8.475 1.00 0.00 N ATOM 564 CA ASN A 37 6.703 -4.105 7.646 1.00 0.00 C ATOM 565 C ASN A 37 6.163 -5.525 7.502 1.00 0.00 C ATOM 566 O ASN A 37 6.394 -6.378 8.358 1.00 0.00 O ATOM 567 CB ASN A 37 8.107 -4.150 8.257 1.00 0.00 C ATOM 568 CG ASN A 37 8.999 -5.100 7.460 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.563 -5.606 6.339 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.123 -5.387 7.873 1.00 0.00 N flip ATOM 0 H ASN A 37 6.260 -2.933 9.330 1.00 0.00 H new ATOM 0 HA ASN A 37 6.745 -3.654 6.654 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.541 -3.150 8.262 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.050 -4.478 9.295 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.461 -4.990 8.750 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.716 -6.022 7.338 1.00 0.00 H new ATOM 577 N MET A 38 5.466 -5.778 6.394 1.00 0.00 N ATOM 578 CA MET A 38 4.917 -7.105 6.112 1.00 0.00 C ATOM 579 C MET A 38 5.737 -7.753 4.983 1.00 0.00 C ATOM 580 O MET A 38 5.894 -7.146 3.923 1.00 0.00 O ATOM 581 CB MET A 38 3.446 -6.983 5.684 1.00 0.00 C ATOM 582 CG MET A 38 2.907 -8.363 5.308 1.00 0.00 C ATOM 583 SD MET A 38 1.122 -8.295 4.992 1.00 0.00 S ATOM 584 CE MET A 38 0.548 -8.551 6.685 1.00 0.00 C ATOM 0 H MET A 38 5.268 -5.081 5.676 1.00 0.00 H new ATOM 0 HA MET A 38 4.971 -7.723 7.008 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.854 -6.559 6.495 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.358 -6.303 4.836 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.424 -8.731 4.422 1.00 0.00 H new ATOM 0 HG3 MET A 38 3.112 -9.070 6.112 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.542 -8.542 6.705 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.910 -9.512 7.051 1.00 0.00 H new ATOM 0 HE3 MET A 38 0.929 -7.753 7.323 1.00 0.00 H new ATOM 594 N PRO A 39 6.276 -8.945 5.162 1.00 0.00 N ATOM 595 CA PRO A 39 7.095 -9.604 4.099 1.00 0.00 C ATOM 596 C PRO A 39 6.238 -10.084 2.930 1.00 0.00 C ATOM 597 O PRO A 39 5.019 -10.212 3.050 1.00 0.00 O ATOM 598 CB PRO A 39 7.769 -10.775 4.829 1.00 0.00 C ATOM 599 CG PRO A 39 6.839 -11.115 5.947 1.00 0.00 C ATOM 600 CD PRO A 39 6.175 -9.798 6.366 1.00 0.00 C ATOM 0 HA PRO A 39 7.815 -8.921 3.647 1.00 0.00 H new ATOM 0 HB2 PRO A 39 7.914 -11.625 4.163 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.753 -10.493 5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.093 -11.842 5.626 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.380 -11.561 6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.137 -9.951 6.660 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.685 -9.348 7.218 1.00 0.00 H new ATOM 608 N GLU A 40 6.886 -10.340 1.799 1.00 0.00 N ATOM 609 CA GLU A 40 6.180 -10.797 0.611 1.00 0.00 C ATOM 610 C GLU A 40 5.744 -12.249 0.761 1.00 0.00 C ATOM 611 O GLU A 40 6.572 -13.160 0.769 1.00 0.00 O ATOM 612 CB GLU A 40 7.083 -10.650 -0.616 1.00 0.00 C ATOM 613 CG GLU A 40 6.376 -11.224 -1.845 1.00 0.00 C ATOM 614 CD GLU A 40 7.112 -10.807 -3.114 1.00 0.00 C ATOM 615 OE1 GLU A 40 7.754 -9.769 -3.089 1.00 0.00 O ATOM 616 OE2 GLU A 40 7.022 -11.530 -4.093 1.00 0.00 O ATOM 0 H GLU A 40 7.894 -10.239 1.681 1.00 0.00 H new ATOM 0 HA GLU A 40 5.288 -10.183 0.483 1.00 0.00 H new ATOM 0 HB2 GLU A 40 7.323 -9.599 -0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.026 -11.170 -0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 40 6.338 -12.311 -1.778 1.00 0.00 H new ATOM 0 HG3 GLU A 40 5.346 -10.870 -1.880 1.00 0.00 H new ATOM 623 N GLY A 41 4.433 -12.456 0.873 1.00 0.00 N ATOM 624 CA GLY A 41 3.878 -13.802 1.017 1.00 0.00 C ATOM 625 C GLY A 41 2.784 -13.832 2.077 1.00 0.00 C ATOM 626 O GLY A 41 1.987 -14.769 2.133 1.00 0.00 O ATOM 0 H GLY A 41 3.736 -11.711 0.867 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.473 -14.136 0.062 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.671 -14.499 1.288 1.00 0.00 H new ATOM 630 N LYS A 42 2.742 -12.801 2.916 1.00 0.00 N ATOM 631 CA LYS A 42 1.732 -12.734 3.965 1.00 0.00 C ATOM 632 C LYS A 42 0.381 -12.381 3.350 1.00 0.00 C ATOM 633 O LYS A 42 -0.125 -11.271 3.514 1.00 0.00 O ATOM 634 CB LYS A 42 2.142 -11.693 5.026 1.00 0.00 C ATOM 635 CG LYS A 42 2.913 -12.373 6.181 1.00 0.00 C ATOM 636 CD LYS A 42 1.929 -12.882 7.241 1.00 0.00 C ATOM 637 CE LYS A 42 2.619 -13.917 8.132 1.00 0.00 C ATOM 638 NZ LYS A 42 1.637 -14.466 9.108 1.00 0.00 N ATOM 0 H LYS A 42 3.387 -12.011 2.891 1.00 0.00 H new ATOM 0 HA LYS A 42 1.649 -13.704 4.455 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.764 -10.924 4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.255 -11.194 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.505 -13.203 5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.610 -11.665 6.630 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.569 -12.050 7.846 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.058 -13.326 6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.030 -14.721 7.522 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.455 -13.458 8.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.106 -15.170 9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.265 -13.694 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.853 -14.918 8.595 1.00 0.00 H new ATOM 652 N VAL A 43 -0.188 -13.347 2.641 1.00 0.00 N ATOM 653 CA VAL A 43 -1.482 -13.168 1.986 1.00 0.00 C ATOM 654 C VAL A 43 -2.426 -12.341 2.851 1.00 0.00 C ATOM 655 O VAL A 43 -2.710 -12.700 3.994 1.00 0.00 O ATOM 656 CB VAL A 43 -2.116 -14.531 1.707 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.288 -14.363 0.739 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.071 -15.462 1.087 1.00 0.00 C ATOM 0 H VAL A 43 0.227 -14.268 2.503 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.315 -12.638 1.049 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.478 -14.960 2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.739 -15.336 0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.033 -13.701 1.181 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.929 -13.933 -0.196 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.522 -16.434 0.888 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.709 -15.032 0.153 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.237 -15.584 1.778 1.00 0.00 H new ATOM 668 N MET A 44 -2.919 -11.236 2.295 1.00 0.00 N ATOM 669 CA MET A 44 -3.843 -10.364 3.014 1.00 0.00 C ATOM 670 C MET A 44 -5.249 -10.561 2.459 1.00 0.00 C ATOM 671 O MET A 44 -5.435 -10.666 1.248 1.00 0.00 O ATOM 672 CB MET A 44 -3.426 -8.894 2.858 1.00 0.00 C ATOM 673 CG MET A 44 -1.922 -8.727 3.104 1.00 0.00 C ATOM 674 SD MET A 44 -1.400 -7.069 2.576 1.00 0.00 S ATOM 675 CE MET A 44 -1.514 -7.313 0.786 1.00 0.00 C ATOM 0 H MET A 44 -2.694 -10.924 1.350 1.00 0.00 H new ATOM 0 HA MET A 44 -3.823 -10.619 4.074 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.677 -8.544 1.856 1.00 0.00 H new ATOM 0 HB3 MET A 44 -3.985 -8.276 3.561 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.698 -8.871 4.161 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.367 -9.487 2.554 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.913 -6.560 0.277 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.144 -8.306 0.530 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.554 -7.221 0.472 1.00 0.00 H new ATOM 685 N GLU A 45 -6.240 -10.631 3.345 1.00 0.00 N ATOM 686 CA GLU A 45 -7.629 -10.835 2.921 1.00 0.00 C ATOM 687 C GLU A 45 -8.436 -9.552 3.069 1.00 0.00 C ATOM 688 O GLU A 45 -8.532 -8.990 4.161 1.00 0.00 O ATOM 689 CB GLU A 45 -8.271 -11.934 3.770 1.00 0.00 C ATOM 690 CG GLU A 45 -9.682 -12.218 3.255 1.00 0.00 C ATOM 691 CD GLU A 45 -10.262 -13.435 3.966 1.00 0.00 C ATOM 692 OE1 GLU A 45 -9.485 -14.267 4.405 1.00 0.00 O ATOM 693 OE2 GLU A 45 -11.475 -13.517 4.064 1.00 0.00 O ATOM 0 H GLU A 45 -6.112 -10.551 4.354 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.626 -11.129 1.871 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.667 -12.841 3.727 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.309 -11.626 4.815 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.320 -11.350 3.422 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.657 -12.393 2.179 1.00 0.00 H new ATOM 700 N THR A 46 -9.021 -9.092 1.965 1.00 0.00 N ATOM 701 CA THR A 46 -9.822 -7.877 1.994 1.00 0.00 C ATOM 702 C THR A 46 -11.159 -8.129 2.684 1.00 0.00 C ATOM 703 O THR A 46 -11.453 -9.249 3.102 1.00 0.00 O ATOM 704 CB THR A 46 -10.072 -7.378 0.572 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.039 -8.209 -0.054 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.764 -7.420 -0.219 1.00 0.00 C ATOM 0 H THR A 46 -8.955 -9.539 1.050 1.00 0.00 H new ATOM 0 HA THR A 46 -9.272 -7.121 2.554 1.00 0.00 H new ATOM 0 HB THR A 46 -10.441 -6.353 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.362 -7.777 -0.872 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.941 -7.064 -1.234 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.025 -6.782 0.266 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.392 -8.444 -0.253 1.00 0.00 H new ATOM 714 N ARG A 47 -11.966 -7.080 2.798 1.00 0.00 N ATOM 715 CA ARG A 47 -13.273 -7.199 3.435 1.00 0.00 C ATOM 716 C ARG A 47 -14.246 -7.934 2.518 1.00 0.00 C ATOM 717 O ARG A 47 -15.066 -8.730 2.977 1.00 0.00 O ATOM 718 CB ARG A 47 -13.825 -5.810 3.760 1.00 0.00 C ATOM 719 CG ARG A 47 -15.177 -5.948 4.462 1.00 0.00 C ATOM 720 CD ARG A 47 -15.636 -4.576 4.958 1.00 0.00 C ATOM 721 NE ARG A 47 -16.825 -4.713 5.792 1.00 0.00 N ATOM 722 CZ ARG A 47 -17.404 -3.650 6.341 1.00 0.00 C ATOM 723 NH1 ARG A 47 -16.910 -2.458 6.136 1.00 0.00 N ATOM 724 NH2 ARG A 47 -18.467 -3.796 7.083 1.00 0.00 N ATOM 0 H ARG A 47 -11.741 -6.144 2.461 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.158 -7.767 4.358 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -13.126 -5.270 4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -13.936 -5.228 2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -15.915 -6.364 3.776 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -15.095 -6.641 5.300 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.837 -4.101 5.527 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.851 -3.928 4.109 1.00 0.00 H new ATOM 0 HE ARG A 47 -17.218 -5.640 5.957 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -16.080 -2.343 5.555 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -17.354 -1.642 6.557 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -18.854 -4.726 7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -18.911 -2.980 7.504 1.00 0.00 H new ATOM 738 N ASP A 48 -14.146 -7.663 1.220 1.00 0.00 N ATOM 739 CA ASP A 48 -15.022 -8.305 0.246 1.00 0.00 C ATOM 740 C ASP A 48 -14.638 -9.771 0.070 1.00 0.00 C ATOM 741 O ASP A 48 -15.361 -10.542 -0.561 1.00 0.00 O ATOM 742 CB ASP A 48 -14.924 -7.583 -1.099 1.00 0.00 C ATOM 743 CG ASP A 48 -13.484 -7.606 -1.599 1.00 0.00 C ATOM 744 OD1 ASP A 48 -12.861 -8.650 -1.502 1.00 0.00 O ATOM 745 OD2 ASP A 48 -13.027 -6.578 -2.071 1.00 0.00 O ATOM 0 H ASP A 48 -13.473 -7.009 0.821 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.047 -8.250 0.612 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -15.578 -8.063 -1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.265 -6.553 -0.994 1.00 0.00 H new ATOM 750 N GLY A 49 -13.494 -10.149 0.635 1.00 0.00 N ATOM 751 CA GLY A 49 -13.015 -11.527 0.540 1.00 0.00 C ATOM 752 C GLY A 49 -12.138 -11.720 -0.693 1.00 0.00 C ATOM 753 O GLY A 49 -12.227 -12.742 -1.374 1.00 0.00 O ATOM 0 H GLY A 49 -12.883 -9.524 1.161 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.449 -11.781 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.865 -12.208 0.496 1.00 0.00 H new ATOM 757 N THR A 50 -11.284 -10.735 -0.971 1.00 0.00 N ATOM 758 CA THR A 50 -10.380 -10.804 -2.124 1.00 0.00 C ATOM 759 C THR A 50 -8.969 -11.154 -1.659 1.00 0.00 C ATOM 760 O THR A 50 -8.545 -10.758 -0.576 1.00 0.00 O ATOM 761 CB THR A 50 -10.375 -9.460 -2.864 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.650 -9.241 -3.449 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.309 -9.475 -3.961 1.00 0.00 C ATOM 0 H THR A 50 -11.198 -9.883 -0.418 1.00 0.00 H new ATOM 0 HA THR A 50 -10.729 -11.580 -2.805 1.00 0.00 H new ATOM 0 HB THR A 50 -10.152 -8.661 -2.157 1.00 0.00 H new ATOM 0 HG1 THR A 50 -12.343 -9.314 -2.760 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.310 -8.518 -4.483 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.329 -9.643 -3.514 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.527 -10.275 -4.669 1.00 0.00 H new ATOM 771 N LYS A 51 -8.247 -11.915 -2.478 1.00 0.00 N ATOM 772 CA LYS A 51 -6.885 -12.327 -2.135 1.00 0.00 C ATOM 773 C LYS A 51 -5.858 -11.367 -2.731 1.00 0.00 C ATOM 774 O LYS A 51 -5.790 -11.186 -3.946 1.00 0.00 O ATOM 775 CB LYS A 51 -6.622 -13.740 -2.659 1.00 0.00 C ATOM 776 CG LYS A 51 -5.331 -14.285 -2.043 1.00 0.00 C ATOM 777 CD LYS A 51 -4.908 -15.561 -2.776 1.00 0.00 C ATOM 778 CE LYS A 51 -5.956 -16.657 -2.559 1.00 0.00 C ATOM 779 NZ LYS A 51 -5.359 -17.984 -2.883 1.00 0.00 N ATOM 0 H LYS A 51 -8.579 -12.258 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.788 -12.312 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.459 -14.392 -2.410 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.541 -13.726 -3.746 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.541 -13.537 -2.109 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.482 -14.495 -0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.795 -15.359 -3.841 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.937 -15.896 -2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -6.303 -16.644 -1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.826 -16.474 -3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -6.069 -18.729 -2.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -5.049 -17.992 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.542 -18.158 -2.264 1.00 0.00 H new ATOM 793 N ILE A 52 -5.045 -10.768 -1.860 1.00 0.00 N ATOM 794 CA ILE A 52 -3.999 -9.837 -2.290 1.00 0.00 C ATOM 795 C ILE A 52 -2.717 -10.104 -1.504 1.00 0.00 C ATOM 796 O ILE A 52 -2.687 -9.977 -0.281 1.00 0.00 O ATOM 797 CB ILE A 52 -4.448 -8.380 -2.067 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.250 -8.283 -0.773 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.332 -7.917 -3.218 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.403 -6.817 -0.363 1.00 0.00 C ATOM 0 H ILE A 52 -5.090 -10.911 -0.851 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.814 -9.988 -3.353 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.560 -7.750 -2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.232 -8.736 -0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.749 -8.840 0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.642 -6.886 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.774 -7.978 -4.152 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.213 -8.555 -3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -5.977 -6.756 0.562 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.418 -6.378 -0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -5.924 -6.272 -1.150 1.00 0.00 H new ATOM 812 N ILE A 53 -1.667 -10.486 -2.219 1.00 0.00 N ATOM 813 CA ILE A 53 -0.384 -10.785 -1.597 1.00 0.00 C ATOM 814 C ILE A 53 0.400 -9.499 -1.348 1.00 0.00 C ATOM 815 O ILE A 53 0.334 -8.560 -2.143 1.00 0.00 O ATOM 816 CB ILE A 53 0.420 -11.715 -2.512 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.212 -13.113 -2.526 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.865 -11.830 -2.007 1.00 0.00 C ATOM 819 CD1 ILE A 53 -1.675 -13.045 -2.972 1.00 0.00 C ATOM 0 H ILE A 53 -1.679 -10.596 -3.233 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.559 -11.275 -0.639 1.00 0.00 H new ATOM 0 HB ILE A 53 0.415 -11.298 -3.519 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.348 -13.763 -3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.151 -13.555 -1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.428 -12.493 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.329 -10.844 -2.003 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.866 -12.235 -0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.102 -14.048 -2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.236 -12.413 -2.284 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.730 -12.625 -3.976 1.00 0.00 H new ATOM 831 N MET A 54 1.153 -9.467 -0.253 1.00 0.00 N ATOM 832 CA MET A 54 1.956 -8.293 0.063 1.00 0.00 C ATOM 833 C MET A 54 3.079 -8.158 -0.962 1.00 0.00 C ATOM 834 O MET A 54 4.231 -8.481 -0.687 1.00 0.00 O ATOM 835 CB MET A 54 2.535 -8.412 1.478 1.00 0.00 C ATOM 836 CG MET A 54 3.242 -7.110 1.863 1.00 0.00 C ATOM 837 SD MET A 54 2.020 -5.805 2.184 1.00 0.00 S ATOM 838 CE MET A 54 2.813 -4.478 1.235 1.00 0.00 C ATOM 0 H MET A 54 1.224 -10.229 0.421 1.00 0.00 H new ATOM 0 HA MET A 54 1.327 -7.404 0.025 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.738 -8.627 2.190 1.00 0.00 H new ATOM 0 HB3 MET A 54 3.237 -9.245 1.524 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.856 -7.269 2.749 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.913 -6.801 1.061 1.00 0.00 H new ATOM 0 HE1 MET A 54 2.067 -3.734 0.956 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.585 -4.007 1.843 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.264 -4.894 0.334 1.00 0.00 H new ATOM 848 N LYS A 55 2.722 -7.688 -2.149 1.00 0.00 N ATOM 849 CA LYS A 55 3.693 -7.524 -3.227 1.00 0.00 C ATOM 850 C LYS A 55 4.706 -6.435 -2.894 1.00 0.00 C ATOM 851 O LYS A 55 5.886 -6.709 -2.677 1.00 0.00 O ATOM 852 CB LYS A 55 2.968 -7.152 -4.523 1.00 0.00 C ATOM 853 CG LYS A 55 3.916 -7.330 -5.710 1.00 0.00 C ATOM 854 CD LYS A 55 3.313 -6.671 -6.954 1.00 0.00 C ATOM 855 CE LYS A 55 2.022 -7.393 -7.352 1.00 0.00 C ATOM 856 NZ LYS A 55 1.675 -7.048 -8.759 1.00 0.00 N ATOM 0 H LYS A 55 1.770 -7.414 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 55 4.223 -8.469 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.086 -7.780 -4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.620 -6.120 -4.474 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.885 -6.885 -5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.088 -8.390 -5.895 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.105 -5.620 -6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.027 -6.705 -7.777 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.149 -8.471 -7.251 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.210 -7.104 -6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.799 -7.538 -9.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.537 -6.020 -8.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.447 -7.345 -9.390 1.00 0.00 H new ATOM 870 N GLY A 56 4.230 -5.200 -2.879 1.00 0.00 N ATOM 871 CA GLY A 56 5.082 -4.054 -2.597 1.00 0.00 C ATOM 872 C GLY A 56 5.583 -4.059 -1.156 1.00 0.00 C ATOM 873 O GLY A 56 5.303 -3.131 -0.396 1.00 0.00 O ATOM 0 H GLY A 56 3.254 -4.964 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.933 -4.058 -3.277 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.528 -3.134 -2.786 1.00 0.00 H new ATOM 877 N ASN A 57 6.329 -5.090 -0.783 1.00 0.00 N ATOM 878 CA ASN A 57 6.863 -5.167 0.571 1.00 0.00 C ATOM 879 C ASN A 57 7.771 -3.972 0.834 1.00 0.00 C ATOM 880 O ASN A 57 8.190 -3.728 1.965 1.00 0.00 O ATOM 881 CB ASN A 57 7.649 -6.464 0.764 1.00 0.00 C ATOM 882 CG ASN A 57 8.297 -6.478 2.145 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.746 -5.806 3.121 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.331 -7.117 2.341 1.00 0.00 N flip ATOM 0 H ASN A 57 6.576 -5.874 -1.388 1.00 0.00 H new ATOM 0 HA ASN A 57 6.031 -5.154 1.276 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.985 -7.321 0.656 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.414 -6.554 -0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.759 -7.641 1.578 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.759 -7.123 3.267 1.00 0.00 H new ATOM 891 N GLU A 58 8.068 -3.229 -0.231 1.00 0.00 N ATOM 892 CA GLU A 58 8.927 -2.056 -0.123 1.00 0.00 C ATOM 893 C GLU A 58 8.131 -0.857 0.380 1.00 0.00 C ATOM 894 O GLU A 58 7.829 0.064 -0.379 1.00 0.00 O ATOM 895 CB GLU A 58 9.533 -1.729 -1.490 1.00 0.00 C ATOM 896 CG GLU A 58 10.305 -2.944 -2.016 1.00 0.00 C ATOM 897 CD GLU A 58 11.647 -3.061 -1.301 1.00 0.00 C ATOM 898 OE1 GLU A 58 12.544 -2.305 -1.639 1.00 0.00 O ATOM 899 OE2 GLU A 58 11.758 -3.903 -0.426 1.00 0.00 O ATOM 0 H GLU A 58 7.727 -3.419 -1.173 1.00 0.00 H new ATOM 0 HA GLU A 58 9.724 -2.274 0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.745 -1.455 -2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.199 -0.870 -1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.721 -3.851 -1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.463 -2.847 -3.090 1.00 0.00 H new ATOM 906 N ILE A 59 7.793 -0.878 1.663 1.00 0.00 N ATOM 907 CA ILE A 59 7.030 0.212 2.259 1.00 0.00 C ATOM 908 C ILE A 59 7.888 1.469 2.372 1.00 0.00 C ATOM 909 O ILE A 59 7.380 2.558 2.638 1.00 0.00 O ATOM 910 CB ILE A 59 6.531 -0.200 3.647 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.676 -0.853 4.427 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.381 -1.199 3.501 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.263 -1.031 5.889 1.00 0.00 C ATOM 0 H ILE A 59 8.033 -1.632 2.307 1.00 0.00 H new ATOM 0 HA ILE A 59 6.176 0.429 1.617 1.00 0.00 H new ATOM 0 HB ILE A 59 6.181 0.682 4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.924 -1.819 3.988 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.572 -0.235 4.364 1.00 0.00 H new ATOM 0 HG21 ILE A 59 5.026 -1.492 4.489 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.566 -0.736 2.945 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.731 -2.081 2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 59 8.078 -1.496 6.443 1.00 0.00 H new ATOM 0 HD12 ILE A 59 7.037 -0.058 6.324 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.379 -1.667 5.943 1.00 0.00 H new ATOM 925 N PHE A 60 9.192 1.309 2.170 1.00 0.00 N ATOM 926 CA PHE A 60 10.113 2.438 2.250 1.00 0.00 C ATOM 927 C PHE A 60 9.609 3.605 1.408 1.00 0.00 C ATOM 928 O PHE A 60 9.874 4.766 1.718 1.00 0.00 O ATOM 929 CB PHE A 60 11.500 2.016 1.764 1.00 0.00 C ATOM 930 CG PHE A 60 12.052 0.949 2.679 1.00 0.00 C ATOM 931 CD1 PHE A 60 12.804 1.311 3.804 1.00 0.00 C ATOM 932 CD2 PHE A 60 11.813 -0.402 2.402 1.00 0.00 C ATOM 933 CE1 PHE A 60 13.315 0.321 4.651 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.325 -1.392 3.251 1.00 0.00 C ATOM 935 CZ PHE A 60 13.076 -1.030 4.375 1.00 0.00 C ATOM 0 H PHE A 60 9.633 0.416 1.951 1.00 0.00 H new ATOM 0 HA PHE A 60 10.174 2.758 3.290 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.440 1.639 0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 60 12.168 2.877 1.747 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.989 2.353 4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.234 -0.681 1.534 1.00 0.00 H new ATOM 0 HE1 PHE A 60 13.894 0.600 5.519 1.00 0.00 H new ATOM 0 HE2 PHE A 60 12.140 -2.435 3.038 1.00 0.00 H new ATOM 0 HZ PHE A 60 13.471 -1.793 5.029 1.00 0.00 H new ATOM 945 N ARG A 61 8.882 3.289 0.340 1.00 0.00 N ATOM 946 CA ARG A 61 8.348 4.324 -0.540 1.00 0.00 C ATOM 947 C ARG A 61 7.371 5.217 0.221 1.00 0.00 C ATOM 948 O ARG A 61 7.454 6.443 0.153 1.00 0.00 O ATOM 949 CB ARG A 61 7.638 3.676 -1.738 1.00 0.00 C ATOM 950 CG ARG A 61 8.671 3.210 -2.770 1.00 0.00 C ATOM 951 CD ARG A 61 9.726 2.334 -2.089 1.00 0.00 C ATOM 952 NE ARG A 61 10.498 1.607 -3.088 1.00 0.00 N ATOM 953 CZ ARG A 61 11.378 2.231 -3.865 1.00 0.00 C ATOM 954 NH1 ARG A 61 11.562 3.517 -3.740 1.00 0.00 N ATOM 955 NH2 ARG A 61 12.056 1.557 -4.753 1.00 0.00 N ATOM 0 H ARG A 61 8.651 2.334 0.065 1.00 0.00 H new ATOM 0 HA ARG A 61 9.174 4.937 -0.901 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.040 2.829 -1.402 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.952 4.390 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.178 2.650 -3.564 1.00 0.00 H new ATOM 0 HG3 ARG A 61 9.147 4.072 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 61 10.390 2.954 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.243 1.631 -1.410 1.00 0.00 H new ATOM 0 HE ARG A 61 10.361 0.602 -3.193 1.00 0.00 H new ATOM 0 HH11 ARG A 61 11.031 4.043 -3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 61 12.237 3.996 -4.336 1.00 0.00 H new ATOM 0 HH21 ARG A 61 11.911 0.552 -4.851 1.00 0.00 H new ATOM 0 HH22 ARG A 61 12.731 2.035 -5.350 1.00 0.00 H new ATOM 969 N LEU A 62 6.447 4.594 0.946 1.00 0.00 N ATOM 970 CA LEU A 62 5.461 5.346 1.717 1.00 0.00 C ATOM 971 C LEU A 62 6.159 6.401 2.575 1.00 0.00 C ATOM 972 O LEU A 62 5.800 7.579 2.548 1.00 0.00 O ATOM 973 CB LEU A 62 4.659 4.377 2.607 1.00 0.00 C ATOM 974 CG LEU A 62 3.242 4.913 2.847 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.520 4.003 3.844 1.00 0.00 C ATOM 976 CD2 LEU A 62 3.311 6.336 3.413 1.00 0.00 C ATOM 0 H LEU A 62 6.360 3.580 1.016 1.00 0.00 H new ATOM 0 HA LEU A 62 4.778 5.853 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.608 3.397 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.170 4.243 3.561 1.00 0.00 H new ATOM 0 HG LEU A 62 2.698 4.930 1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.512 4.380 4.017 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.464 2.992 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.069 3.987 4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.301 6.710 3.581 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.856 6.326 4.357 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.825 6.985 2.704 1.00 0.00 H new