USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=18 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 46 THR OG1 : rot 150:sc= 0.376 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 37 ASN :FLIP amide:sc= -1.19! C(o=-5.7!,f=-2.9!) USER MOD Set 2.2: A 57 ASN :FLIP amide:sc= -1.73 F(o=-5.8!,f=-2.9) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.311 USER MOD Single : A 10 TYR OH : rot -30:sc= -2.34 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0654 F(o=-1.3,f=-0.065) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0314) USER MOD Single : A 19 HIS : no HD1:sc= -0.581 X(o=-0.58,f=-0.36) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.247) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl -127:sc= -0.0653 (180deg=-3.36!) USER MOD Single : A 30 ASN :FLIP amide:sc= -6.94! C(o=-15!,f=-6.9!) USER MOD Single : A 31 LYS NZ :NH3+ 134:sc= -0.144 (180deg=-1.09) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 148:sc= 0 (180deg=-0.0229) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -157:sc= -0.883 (180deg=-2.22) USER MOD Single : A 51 LYS NZ :NH3+ -121:sc= -1.17 (180deg=-3.29!) USER MOD Single : A 54 MET CE :methyl 155:sc= -0.519 (180deg=-1.89) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LYS A 8 -5.711 3.562 -4.554 1.00 0.00 N ATOM 105 CA LYS A 8 -6.001 2.164 -4.257 1.00 0.00 C ATOM 106 C LYS A 8 -6.075 1.940 -2.749 1.00 0.00 C ATOM 107 O LYS A 8 -5.211 2.398 -2.002 1.00 0.00 O ATOM 108 CB LYS A 8 -4.907 1.271 -4.859 1.00 0.00 C ATOM 109 CG LYS A 8 -5.430 -0.167 -5.048 1.00 0.00 C ATOM 110 CD LYS A 8 -6.147 -0.303 -6.409 1.00 0.00 C ATOM 111 CE LYS A 8 -5.131 -0.578 -7.524 1.00 0.00 C ATOM 112 NZ LYS A 8 -5.856 -0.914 -8.782 1.00 0.00 N ATOM 0 HA LYS A 8 -6.965 1.907 -4.695 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.585 1.676 -5.818 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.034 1.264 -4.206 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.601 -0.873 -4.994 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.117 -0.420 -4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.875 -1.113 -6.364 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.699 0.611 -6.629 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.498 0.296 -7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.475 -1.400 -7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.168 -1.101 -9.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.442 -1.760 -8.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.464 -0.116 -9.056 1.00 0.00 H new ATOM 126 N THR A 9 -7.110 1.231 -2.308 1.00 0.00 N ATOM 127 CA THR A 9 -7.281 0.949 -0.885 1.00 0.00 C ATOM 128 C THR A 9 -8.092 -0.325 -0.679 1.00 0.00 C ATOM 129 O THR A 9 -9.292 -0.359 -0.952 1.00 0.00 O ATOM 130 CB THR A 9 -7.992 2.124 -0.208 1.00 0.00 C ATOM 131 OG1 THR A 9 -7.289 3.327 -0.491 1.00 0.00 O ATOM 132 CG2 THR A 9 -8.030 1.898 1.304 1.00 0.00 C ATOM 0 H THR A 9 -7.838 0.844 -2.909 1.00 0.00 H new ATOM 0 HA THR A 9 -6.296 0.809 -0.440 1.00 0.00 H new ATOM 0 HB THR A 9 -9.011 2.199 -0.587 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.743 4.081 -0.060 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.536 2.735 1.784 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.569 0.975 1.521 1.00 0.00 H new ATOM 0 HG23 THR A 9 -7.012 1.822 1.686 1.00 0.00 H new ATOM 140 N TYR A 10 -7.431 -1.370 -0.180 1.00 0.00 N ATOM 141 CA TYR A 10 -8.098 -2.647 0.079 1.00 0.00 C ATOM 142 C TYR A 10 -8.378 -2.790 1.574 1.00 0.00 C ATOM 143 O TYR A 10 -7.457 -2.776 2.392 1.00 0.00 O ATOM 144 CB TYR A 10 -7.221 -3.809 -0.390 1.00 0.00 C ATOM 145 CG TYR A 10 -6.755 -3.568 -1.811 1.00 0.00 C ATOM 146 CD1 TYR A 10 -7.696 -3.442 -2.841 1.00 0.00 C ATOM 147 CD2 TYR A 10 -5.385 -3.477 -2.101 1.00 0.00 C ATOM 148 CE1 TYR A 10 -7.269 -3.225 -4.156 1.00 0.00 C ATOM 149 CE2 TYR A 10 -4.961 -3.261 -3.417 1.00 0.00 C ATOM 150 CZ TYR A 10 -5.902 -3.137 -4.445 1.00 0.00 C ATOM 151 OH TYR A 10 -5.483 -2.926 -5.742 1.00 0.00 O ATOM 0 H TYR A 10 -6.438 -1.358 0.052 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.039 -2.668 -0.471 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.360 -3.915 0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.781 -4.743 -0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.751 -3.512 -2.620 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.658 -3.574 -1.308 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.995 -3.125 -4.949 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.907 -3.190 -3.639 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.130 -3.321 -6.363 1.00 0.00 H new ATOM 161 N ASP A 11 -9.654 -2.914 1.926 1.00 0.00 N ATOM 162 CA ASP A 11 -10.043 -3.044 3.326 1.00 0.00 C ATOM 163 C ASP A 11 -9.632 -4.404 3.884 1.00 0.00 C ATOM 164 O ASP A 11 -10.330 -5.397 3.699 1.00 0.00 O ATOM 165 CB ASP A 11 -11.556 -2.875 3.460 1.00 0.00 C ATOM 166 CG ASP A 11 -11.940 -1.416 3.234 1.00 0.00 C ATOM 167 OD1 ASP A 11 -11.740 -0.625 4.142 1.00 0.00 O ATOM 168 OD2 ASP A 11 -12.426 -1.112 2.159 1.00 0.00 O ATOM 0 H ASP A 11 -10.432 -2.927 1.266 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.533 -2.267 3.895 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -12.067 -3.510 2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.880 -3.196 4.450 1.00 0.00 H new ATOM 173 N LEU A 12 -8.497 -4.432 4.575 1.00 0.00 N ATOM 174 CA LEU A 12 -7.996 -5.671 5.167 1.00 0.00 C ATOM 175 C LEU A 12 -8.865 -6.075 6.359 1.00 0.00 C ATOM 176 O LEU A 12 -9.477 -5.227 7.011 1.00 0.00 O ATOM 177 CB LEU A 12 -6.523 -5.469 5.608 1.00 0.00 C ATOM 178 CG LEU A 12 -5.555 -6.323 4.761 1.00 0.00 C ATOM 179 CD1 LEU A 12 -5.698 -5.987 3.264 1.00 0.00 C ATOM 180 CD2 LEU A 12 -4.111 -6.046 5.218 1.00 0.00 C ATOM 0 H LEU A 12 -7.908 -3.616 4.739 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.040 -6.471 4.428 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.256 -4.416 5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.418 -5.734 6.660 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.797 -7.377 4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.007 -6.600 2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.719 -6.189 2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.469 -4.933 3.104 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.420 -6.645 4.625 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.883 -4.989 5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.006 -6.308 6.271 1.00 0.00 H new ATOM 192 N GLN A 13 -8.906 -7.373 6.638 1.00 0.00 N ATOM 193 CA GLN A 13 -9.694 -7.881 7.756 1.00 0.00 C ATOM 194 C GLN A 13 -8.948 -7.663 9.068 1.00 0.00 C ATOM 195 O GLN A 13 -9.503 -7.859 10.149 1.00 0.00 O ATOM 196 CB GLN A 13 -9.976 -9.374 7.566 1.00 0.00 C ATOM 197 CG GLN A 13 -11.038 -9.562 6.478 1.00 0.00 C ATOM 198 CD GLN A 13 -11.406 -11.036 6.351 1.00 0.00 C ATOM 199 OE1 GLN A 13 -11.177 -11.848 7.349 1.00 0.00 O flip ATOM 200 NE2 GLN A 13 -11.918 -11.462 5.315 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.407 -8.089 6.110 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.639 -7.340 7.789 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.060 -9.895 7.288 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -10.320 -9.812 8.503 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -11.925 -8.978 6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -10.662 -9.190 5.525 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -12.097 -10.828 4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -12.163 -12.449 5.236 1.00 0.00 H new ATOM 209 N ASP A 14 -7.688 -7.252 8.963 1.00 0.00 N ATOM 210 CA ASP A 14 -6.869 -7.005 10.146 1.00 0.00 C ATOM 211 C ASP A 14 -7.129 -5.603 10.686 1.00 0.00 C ATOM 212 O ASP A 14 -6.440 -5.140 11.595 1.00 0.00 O ATOM 213 CB ASP A 14 -5.388 -7.150 9.794 1.00 0.00 C ATOM 214 CG ASP A 14 -4.537 -7.010 11.052 1.00 0.00 C ATOM 215 OD1 ASP A 14 -4.889 -7.617 12.050 1.00 0.00 O ATOM 216 OD2 ASP A 14 -3.548 -6.299 10.999 1.00 0.00 O ATOM 0 H ASP A 14 -7.213 -7.084 8.076 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.133 -7.735 10.911 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.209 -8.120 9.330 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.103 -6.391 9.066 1.00 0.00 H new ATOM 221 N GLY A 15 -8.128 -4.932 10.117 1.00 0.00 N ATOM 222 CA GLY A 15 -8.475 -3.580 10.542 1.00 0.00 C ATOM 223 C GLY A 15 -7.686 -2.544 9.750 1.00 0.00 C ATOM 224 O GLY A 15 -8.067 -1.375 9.683 1.00 0.00 O ATOM 0 H GLY A 15 -8.709 -5.301 9.364 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.543 -3.414 10.404 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.269 -3.465 11.606 1.00 0.00 H new ATOM 228 N SER A 16 -6.583 -2.982 9.146 1.00 0.00 N ATOM 229 CA SER A 16 -5.740 -2.089 8.355 1.00 0.00 C ATOM 230 C SER A 16 -6.182 -2.090 6.894 1.00 0.00 C ATOM 231 O SER A 16 -7.259 -2.583 6.563 1.00 0.00 O ATOM 232 CB SER A 16 -4.281 -2.538 8.444 1.00 0.00 C ATOM 233 OG SER A 16 -3.859 -2.493 9.800 1.00 0.00 O ATOM 0 H SER A 16 -6.253 -3.946 9.189 1.00 0.00 H new ATOM 0 HA SER A 16 -5.838 -1.079 8.754 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.175 -3.549 8.051 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.651 -1.891 7.833 1.00 0.00 H new ATOM 0 HG SER A 16 -2.925 -2.782 9.862 1.00 0.00 H new ATOM 239 N LYS A 17 -5.339 -1.539 6.027 1.00 0.00 N ATOM 240 CA LYS A 17 -5.649 -1.482 4.603 1.00 0.00 C ATOM 241 C LYS A 17 -4.386 -1.206 3.799 1.00 0.00 C ATOM 242 O LYS A 17 -3.574 -0.360 4.177 1.00 0.00 O ATOM 243 CB LYS A 17 -6.681 -0.384 4.334 1.00 0.00 C ATOM 244 CG LYS A 17 -6.143 0.959 4.835 1.00 0.00 C ATOM 245 CD LYS A 17 -7.287 1.973 4.907 1.00 0.00 C ATOM 246 CE LYS A 17 -6.776 3.279 5.518 1.00 0.00 C ATOM 247 NZ LYS A 17 -5.943 4.004 4.519 1.00 0.00 N ATOM 0 H LYS A 17 -4.441 -1.128 6.283 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.061 -2.444 4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.896 -0.326 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.619 -0.622 4.836 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.689 0.837 5.818 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.363 1.322 4.166 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.686 2.158 3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.104 1.573 5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.616 3.901 5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.189 3.069 6.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.694 4.943 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.074 3.464 4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.478 4.112 3.634 1.00 0.00 H new ATOM 261 N VAL A 18 -4.221 -1.918 2.685 1.00 0.00 N ATOM 262 CA VAL A 18 -3.044 -1.728 1.835 1.00 0.00 C ATOM 263 C VAL A 18 -3.306 -0.595 0.842 1.00 0.00 C ATOM 264 O VAL A 18 -4.454 -0.272 0.537 1.00 0.00 O ATOM 265 CB VAL A 18 -2.678 -3.037 1.066 1.00 0.00 C ATOM 266 CG1 VAL A 18 -1.177 -3.329 1.182 1.00 0.00 C ATOM 267 CG2 VAL A 18 -3.453 -4.231 1.635 1.00 0.00 C ATOM 0 H VAL A 18 -4.878 -2.624 2.352 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.200 -1.469 2.474 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.944 -2.891 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.942 -4.245 0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.611 -2.500 0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.910 -3.450 2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.185 -5.134 1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.203 -4.359 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.523 -4.051 1.536 1.00 0.00 H new ATOM 277 N HIS A 19 -2.228 -0.008 0.340 1.00 0.00 N ATOM 278 CA HIS A 19 -2.315 1.082 -0.629 1.00 0.00 C ATOM 279 C HIS A 19 -1.186 0.913 -1.645 1.00 0.00 C ATOM 280 O HIS A 19 -0.010 0.950 -1.286 1.00 0.00 O ATOM 281 CB HIS A 19 -2.221 2.436 0.124 1.00 0.00 C ATOM 282 CG HIS A 19 -1.396 3.443 -0.637 1.00 0.00 C ATOM 283 ND1 HIS A 19 -1.951 4.307 -1.568 1.00 0.00 N ATOM 284 CD2 HIS A 19 -0.054 3.729 -0.613 1.00 0.00 C ATOM 285 CE1 HIS A 19 -0.955 5.066 -2.061 1.00 0.00 C ATOM 286 NE2 HIS A 19 0.223 4.755 -1.511 1.00 0.00 N ATOM 0 H HIS A 19 -1.274 -0.270 0.589 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.265 1.065 -1.164 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.223 2.833 0.284 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.781 2.275 1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.676 3.233 0.009 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.091 5.833 -2.809 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.130 5.179 -1.707 1.00 0.00 H new ATOM 295 N VAL A 20 -1.550 0.704 -2.910 1.00 0.00 N ATOM 296 CA VAL A 20 -0.548 0.504 -3.956 1.00 0.00 C ATOM 297 C VAL A 20 -0.158 1.835 -4.602 1.00 0.00 C ATOM 298 O VAL A 20 -0.955 2.773 -4.649 1.00 0.00 O ATOM 299 CB VAL A 20 -1.047 -0.506 -5.033 1.00 0.00 C ATOM 300 CG1 VAL A 20 -2.017 -1.537 -4.424 1.00 0.00 C ATOM 301 CG2 VAL A 20 -1.749 0.226 -6.186 1.00 0.00 C ATOM 0 H VAL A 20 -2.517 0.669 -3.232 1.00 0.00 H new ATOM 0 HA VAL A 20 0.339 0.080 -3.486 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.170 -1.027 -5.417 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.348 -2.228 -5.200 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.509 -2.093 -3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.881 -1.021 -4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.088 -0.500 -6.925 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.606 0.777 -5.799 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.052 0.921 -6.654 1.00 0.00 H new ATOM 311 N PHE A 21 1.071 1.897 -5.107 1.00 0.00 N ATOM 312 CA PHE A 21 1.572 3.105 -5.759 1.00 0.00 C ATOM 313 C PHE A 21 1.311 3.040 -7.262 1.00 0.00 C ATOM 314 O PHE A 21 0.552 2.193 -7.731 1.00 0.00 O ATOM 315 CB PHE A 21 3.076 3.242 -5.510 1.00 0.00 C ATOM 316 CG PHE A 21 3.315 3.599 -4.064 1.00 0.00 C ATOM 317 CD1 PHE A 21 3.391 2.590 -3.096 1.00 0.00 C ATOM 318 CD2 PHE A 21 3.462 4.940 -3.690 1.00 0.00 C ATOM 319 CE1 PHE A 21 3.614 2.922 -1.754 1.00 0.00 C ATOM 320 CE2 PHE A 21 3.684 5.272 -2.348 1.00 0.00 C ATOM 321 CZ PHE A 21 3.760 4.263 -1.380 1.00 0.00 C ATOM 0 H PHE A 21 1.738 1.126 -5.078 1.00 0.00 H new ATOM 0 HA PHE A 21 1.053 3.968 -5.343 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.582 2.308 -5.754 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.495 4.011 -6.160 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.278 1.555 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.404 5.718 -4.436 1.00 0.00 H new ATOM 0 HE1 PHE A 21 3.673 2.144 -1.008 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.797 6.307 -2.059 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.931 4.519 -0.345 1.00 0.00 H new ATOM 331 N LYS A 22 1.944 3.937 -8.009 1.00 0.00 N ATOM 332 CA LYS A 22 1.771 3.968 -9.457 1.00 0.00 C ATOM 333 C LYS A 22 2.582 2.858 -10.117 1.00 0.00 C ATOM 334 O LYS A 22 2.377 2.538 -11.288 1.00 0.00 O ATOM 335 CB LYS A 22 2.213 5.325 -10.007 1.00 0.00 C ATOM 336 CG LYS A 22 1.318 6.425 -9.430 1.00 0.00 C ATOM 337 CD LYS A 22 1.746 7.781 -9.993 1.00 0.00 C ATOM 338 CE LYS A 22 0.874 8.882 -9.386 1.00 0.00 C ATOM 339 NZ LYS A 22 1.285 10.204 -9.939 1.00 0.00 N ATOM 0 H LYS A 22 2.577 4.647 -7.640 1.00 0.00 H new ATOM 0 HA LYS A 22 0.716 3.813 -9.682 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.254 5.514 -9.745 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.153 5.326 -11.095 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.275 6.228 -9.680 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.389 6.433 -8.342 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.796 7.967 -9.766 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.650 7.783 -11.079 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.176 8.693 -9.609 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.974 8.883 -8.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.692 10.952 -9.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.282 10.383 -9.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.168 10.200 -10.972 1.00 0.00 H new ATOM 353 N ASP A 23 3.508 2.275 -9.359 1.00 0.00 N ATOM 354 CA ASP A 23 4.351 1.201 -9.879 1.00 0.00 C ATOM 355 C ASP A 23 3.654 -0.149 -9.740 1.00 0.00 C ATOM 356 O ASP A 23 4.207 -1.183 -10.116 1.00 0.00 O ATOM 357 CB ASP A 23 5.679 1.168 -9.120 1.00 0.00 C ATOM 358 CG ASP A 23 6.395 2.506 -9.266 1.00 0.00 C ATOM 359 OD1 ASP A 23 6.089 3.409 -8.505 1.00 0.00 O ATOM 360 OD2 ASP A 23 7.243 2.609 -10.138 1.00 0.00 O ATOM 0 H ASP A 23 3.693 2.526 -8.388 1.00 0.00 H new ATOM 0 HA ASP A 23 4.537 1.393 -10.936 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.500 0.955 -8.066 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.308 0.365 -9.505 1.00 0.00 H new ATOM 365 N GLY A 24 2.439 -0.132 -9.200 1.00 0.00 N ATOM 366 CA GLY A 24 1.674 -1.364 -9.016 1.00 0.00 C ATOM 367 C GLY A 24 2.033 -2.036 -7.694 1.00 0.00 C ATOM 368 O GLY A 24 1.294 -2.885 -7.197 1.00 0.00 O ATOM 0 H GLY A 24 1.965 0.714 -8.884 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.607 -1.141 -9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.873 -2.047 -9.842 1.00 0.00 H new ATOM 372 N LYS A 25 3.172 -1.649 -7.129 1.00 0.00 N ATOM 373 CA LYS A 25 3.617 -2.217 -5.861 1.00 0.00 C ATOM 374 C LYS A 25 2.632 -1.849 -4.754 1.00 0.00 C ATOM 375 O LYS A 25 2.050 -0.769 -4.771 1.00 0.00 O ATOM 376 CB LYS A 25 5.011 -1.668 -5.526 1.00 0.00 C ATOM 377 CG LYS A 25 6.067 -2.289 -6.462 1.00 0.00 C ATOM 378 CD LYS A 25 6.595 -3.604 -5.876 1.00 0.00 C ATOM 379 CE LYS A 25 7.383 -4.358 -6.948 1.00 0.00 C ATOM 380 NZ LYS A 25 8.554 -3.539 -7.373 1.00 0.00 N ATOM 0 H LYS A 25 3.800 -0.950 -7.525 1.00 0.00 H new ATOM 0 HA LYS A 25 3.663 -3.303 -5.942 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.017 -0.583 -5.629 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.258 -1.891 -4.488 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.630 -2.471 -7.444 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.891 -1.590 -6.605 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.233 -3.401 -5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.766 -4.216 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.720 -5.319 -6.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.743 -4.568 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.214 -4.132 -7.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.229 -2.751 -7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.037 -3.162 -6.533 1.00 0.00 H new ATOM 394 N MET A 26 2.454 -2.759 -3.801 1.00 0.00 N ATOM 395 CA MET A 26 1.535 -2.537 -2.688 1.00 0.00 C ATOM 396 C MET A 26 2.174 -1.656 -1.615 1.00 0.00 C ATOM 397 O MET A 26 3.312 -1.208 -1.757 1.00 0.00 O ATOM 398 CB MET A 26 1.115 -3.890 -2.077 1.00 0.00 C ATOM 399 CG MET A 26 -0.157 -4.397 -2.760 1.00 0.00 C ATOM 400 SD MET A 26 -0.308 -6.185 -2.512 1.00 0.00 S ATOM 401 CE MET A 26 -0.866 -6.612 -4.181 1.00 0.00 C ATOM 0 H MET A 26 2.934 -3.658 -3.777 1.00 0.00 H new ATOM 0 HA MET A 26 0.653 -2.022 -3.070 1.00 0.00 H new ATOM 0 HB2 MET A 26 1.917 -4.618 -2.197 1.00 0.00 H new ATOM 0 HB3 MET A 26 0.944 -3.778 -1.006 1.00 0.00 H new ATOM 0 HG2 MET A 26 -1.029 -3.888 -2.350 1.00 0.00 H new ATOM 0 HG3 MET A 26 -0.126 -4.169 -3.825 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.022 -7.689 -4.248 1.00 0.00 H new ATOM 0 HE2 MET A 26 -1.802 -6.095 -4.395 1.00 0.00 H new ATOM 0 HE3 MET A 26 -0.110 -6.309 -4.906 1.00 0.00 H new ATOM 411 N GLY A 27 1.424 -1.419 -0.540 1.00 0.00 N ATOM 412 CA GLY A 27 1.915 -0.596 0.560 1.00 0.00 C ATOM 413 C GLY A 27 1.142 -0.892 1.840 1.00 0.00 C ATOM 414 O GLY A 27 -0.036 -0.557 1.957 1.00 0.00 O ATOM 0 H GLY A 27 0.480 -1.783 -0.409 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.977 -0.787 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.815 0.459 0.304 1.00 0.00 H new ATOM 418 N MET A 28 1.810 -1.534 2.790 1.00 0.00 N ATOM 419 CA MET A 28 1.178 -1.889 4.054 1.00 0.00 C ATOM 420 C MET A 28 1.167 -0.706 5.017 1.00 0.00 C ATOM 421 O MET A 28 2.088 -0.533 5.814 1.00 0.00 O ATOM 422 CB MET A 28 1.937 -3.057 4.686 1.00 0.00 C ATOM 423 CG MET A 28 1.089 -3.693 5.783 1.00 0.00 C ATOM 424 SD MET A 28 -0.350 -4.536 5.063 1.00 0.00 S ATOM 425 CE MET A 28 -1.416 -4.460 6.523 1.00 0.00 C ATOM 0 H MET A 28 2.786 -1.819 2.710 1.00 0.00 H new ATOM 0 HA MET A 28 0.145 -2.175 3.856 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.179 -3.799 3.925 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.882 -2.706 5.102 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.690 -4.405 6.349 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.757 -2.928 6.484 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.781 -5.459 6.759 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.848 -4.072 7.369 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.262 -3.803 6.322 1.00 0.00 H new ATOM 435 N GLU A 29 0.110 0.103 4.943 1.00 0.00 N ATOM 436 CA GLU A 29 -0.029 1.270 5.818 1.00 0.00 C ATOM 437 C GLU A 29 -1.043 0.983 6.922 1.00 0.00 C ATOM 438 O GLU A 29 -2.251 0.979 6.681 1.00 0.00 O ATOM 439 CB GLU A 29 -0.494 2.477 5.002 1.00 0.00 C ATOM 440 CG GLU A 29 -0.392 3.743 5.855 1.00 0.00 C ATOM 441 CD GLU A 29 -1.012 4.923 5.116 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.110 4.848 3.902 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.378 5.883 5.773 1.00 0.00 O ATOM 0 H GLU A 29 -0.661 -0.027 4.288 1.00 0.00 H new ATOM 0 HA GLU A 29 0.939 1.486 6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.117 2.580 4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.522 2.331 4.671 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.901 3.592 6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.653 3.955 6.083 1.00 0.00 H new ATOM 450 N ASN A 30 -0.547 0.742 8.133 1.00 0.00 N ATOM 451 CA ASN A 30 -1.425 0.455 9.260 1.00 0.00 C ATOM 452 C ASN A 30 -2.185 1.709 9.683 1.00 0.00 C ATOM 453 O ASN A 30 -1.623 2.803 9.726 1.00 0.00 O ATOM 454 CB ASN A 30 -0.610 -0.076 10.440 1.00 0.00 C ATOM 455 CG ASN A 30 0.539 0.877 10.751 1.00 0.00 C ATOM 456 OD1 ASN A 30 0.278 2.093 11.140 1.00 0.00 O flip ATOM 457 ND2 ASN A 30 1.706 0.502 10.634 1.00 0.00 N flip ATOM 0 H ASN A 30 0.448 0.740 8.356 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.144 -0.303 8.949 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.250 -0.185 11.315 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.219 -1.066 10.206 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.908 -0.450 10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 30 2.471 1.144 10.842 1.00 0.00 H new ATOM 464 N LYS A 31 -3.467 1.541 9.990 1.00 0.00 N ATOM 465 CA LYS A 31 -4.303 2.662 10.404 1.00 0.00 C ATOM 466 C LYS A 31 -3.702 3.385 11.608 1.00 0.00 C ATOM 467 O LYS A 31 -4.244 4.387 12.073 1.00 0.00 O ATOM 468 CB LYS A 31 -5.723 2.169 10.737 1.00 0.00 C ATOM 469 CG LYS A 31 -5.754 1.447 12.095 1.00 0.00 C ATOM 470 CD LYS A 31 -4.706 0.329 12.123 1.00 0.00 C ATOM 471 CE LYS A 31 -4.992 -0.611 13.296 1.00 0.00 C ATOM 472 NZ LYS A 31 -6.324 -1.251 13.106 1.00 0.00 N ATOM 0 H LYS A 31 -3.949 0.642 9.960 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.354 3.369 9.576 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.410 3.015 10.756 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.070 1.494 9.955 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.560 2.158 12.898 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.746 1.031 12.271 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.726 -0.226 11.185 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.707 0.755 12.220 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.216 -1.374 13.362 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.974 -0.056 14.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.249 -2.271 13.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.010 -0.826 13.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.644 -1.103 12.127 1.00 0.00 H new ATOM 486 N PHE A 32 -2.585 2.871 12.116 1.00 0.00 N ATOM 487 CA PHE A 32 -1.933 3.480 13.271 1.00 0.00 C ATOM 488 C PHE A 32 -1.099 4.686 12.842 1.00 0.00 C ATOM 489 O PHE A 32 -0.402 5.293 13.656 1.00 0.00 O ATOM 490 CB PHE A 32 -1.040 2.438 13.971 1.00 0.00 C ATOM 491 CG PHE A 32 -0.890 2.782 15.436 1.00 0.00 C ATOM 492 CD1 PHE A 32 -1.833 2.319 16.361 1.00 0.00 C ATOM 493 CD2 PHE A 32 0.190 3.563 15.868 1.00 0.00 C ATOM 494 CE1 PHE A 32 -1.696 2.634 17.718 1.00 0.00 C ATOM 495 CE2 PHE A 32 0.327 3.878 17.224 1.00 0.00 C ATOM 496 CZ PHE A 32 -0.616 3.414 18.150 1.00 0.00 C ATOM 0 H PHE A 32 -2.116 2.042 11.750 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.698 3.823 13.967 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.476 1.445 13.866 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.060 2.408 13.494 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.667 1.719 16.028 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.917 3.922 15.154 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.423 2.276 18.432 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.160 4.479 17.557 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.510 3.658 19.197 1.00 0.00 H new ATOM 506 N GLY A 33 -1.180 5.028 11.560 1.00 0.00 N ATOM 507 CA GLY A 33 -0.433 6.167 11.033 1.00 0.00 C ATOM 508 C GLY A 33 1.046 5.831 10.874 1.00 0.00 C ATOM 509 O GLY A 33 1.898 6.719 10.898 1.00 0.00 O ATOM 0 H GLY A 33 -1.750 4.538 10.871 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.847 6.462 10.069 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.545 7.020 11.703 1.00 0.00 H new ATOM 513 N LYS A 34 1.347 4.544 10.710 1.00 0.00 N ATOM 514 CA LYS A 34 2.732 4.093 10.545 1.00 0.00 C ATOM 515 C LYS A 34 2.816 3.005 9.478 1.00 0.00 C ATOM 516 O LYS A 34 1.802 2.443 9.068 1.00 0.00 O ATOM 517 CB LYS A 34 3.267 3.549 11.870 1.00 0.00 C ATOM 518 CG LYS A 34 3.503 4.708 12.841 1.00 0.00 C ATOM 519 CD LYS A 34 3.871 4.159 14.225 1.00 0.00 C ATOM 520 CE LYS A 34 5.242 3.474 14.173 1.00 0.00 C ATOM 521 NZ LYS A 34 5.797 3.377 15.554 1.00 0.00 N ATOM 0 H LYS A 34 0.654 3.795 10.688 1.00 0.00 H new ATOM 0 HA LYS A 34 3.336 4.944 10.232 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.557 2.841 12.298 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.197 3.006 11.703 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.303 5.349 12.469 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.607 5.324 12.911 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.888 4.970 14.953 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.113 3.449 14.556 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.148 2.480 13.736 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.920 4.040 13.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.727 2.913 15.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.900 4.331 15.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.152 2.819 16.149 1.00 0.00 H new ATOM 535 N SER A 35 4.037 2.716 9.034 1.00 0.00 N ATOM 536 CA SER A 35 4.258 1.690 8.013 1.00 0.00 C ATOM 537 C SER A 35 4.563 0.346 8.668 1.00 0.00 C ATOM 538 O SER A 35 5.519 0.222 9.431 1.00 0.00 O ATOM 539 CB SER A 35 5.425 2.096 7.116 1.00 0.00 C ATOM 540 OG SER A 35 5.293 3.466 6.764 1.00 0.00 O ATOM 0 H SER A 35 4.887 3.175 9.362 1.00 0.00 H new ATOM 0 HA SER A 35 3.353 1.594 7.413 1.00 0.00 H new ATOM 0 HB2 SER A 35 6.370 1.931 7.633 1.00 0.00 H new ATOM 0 HB3 SER A 35 5.441 1.478 6.218 1.00 0.00 H new ATOM 0 HG SER A 35 6.042 3.730 6.190 1.00 0.00 H new ATOM 546 N MET A 36 3.742 -0.660 8.365 1.00 0.00 N ATOM 547 CA MET A 36 3.928 -1.995 8.931 1.00 0.00 C ATOM 548 C MET A 36 4.766 -2.856 7.988 1.00 0.00 C ATOM 549 O MET A 36 4.427 -3.020 6.817 1.00 0.00 O ATOM 550 CB MET A 36 2.553 -2.649 9.160 1.00 0.00 C ATOM 551 CG MET A 36 2.638 -3.683 10.286 1.00 0.00 C ATOM 552 SD MET A 36 3.855 -4.954 9.856 1.00 0.00 S ATOM 553 CE MET A 36 3.847 -5.822 11.445 1.00 0.00 C ATOM 0 H MET A 36 2.945 -0.576 7.734 1.00 0.00 H new ATOM 0 HA MET A 36 4.452 -1.911 9.883 1.00 0.00 H new ATOM 0 HB2 MET A 36 1.817 -1.886 9.413 1.00 0.00 H new ATOM 0 HB3 MET A 36 2.213 -3.128 8.242 1.00 0.00 H new ATOM 0 HG2 MET A 36 2.920 -3.196 11.219 1.00 0.00 H new ATOM 0 HG3 MET A 36 1.662 -4.140 10.448 1.00 0.00 H new ATOM 0 HE1 MET A 36 4.542 -6.661 11.405 1.00 0.00 H new ATOM 0 HE2 MET A 36 4.151 -5.136 12.236 1.00 0.00 H new ATOM 0 HE3 MET A 36 2.843 -6.192 11.652 1.00 0.00 H new ATOM 563 N ASN A 37 5.861 -3.406 8.502 1.00 0.00 N ATOM 564 CA ASN A 37 6.731 -4.246 7.687 1.00 0.00 C ATOM 565 C ASN A 37 6.136 -5.642 7.533 1.00 0.00 C ATOM 566 O ASN A 37 6.427 -6.542 8.319 1.00 0.00 O ATOM 567 CB ASN A 37 8.116 -4.349 8.330 1.00 0.00 C ATOM 568 CG ASN A 37 8.990 -5.321 7.540 1.00 0.00 C ATOM 569 OD1 ASN A 37 8.547 -5.810 6.411 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 10.101 -5.642 7.960 1.00 0.00 N flip ATOM 0 H ASN A 37 6.165 -3.287 9.468 1.00 0.00 H new ATOM 0 HA ASN A 37 6.823 -3.790 6.701 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.586 -3.366 8.359 1.00 0.00 H new ATOM 0 HB3 ASN A 37 8.022 -4.688 9.362 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.443 -5.259 8.841 1.00 0.00 H new ATOM 0 HD22 ASN A 37 10.680 -6.291 7.427 1.00 0.00 H new ATOM 577 N MET A 38 5.303 -5.818 6.508 1.00 0.00 N ATOM 578 CA MET A 38 4.675 -7.112 6.253 1.00 0.00 C ATOM 579 C MET A 38 5.523 -7.928 5.260 1.00 0.00 C ATOM 580 O MET A 38 5.645 -7.538 4.098 1.00 0.00 O ATOM 581 CB MET A 38 3.274 -6.900 5.666 1.00 0.00 C ATOM 582 CG MET A 38 2.697 -8.247 5.231 1.00 0.00 C ATOM 583 SD MET A 38 0.904 -8.126 4.999 1.00 0.00 S ATOM 584 CE MET A 38 0.383 -8.561 6.675 1.00 0.00 C ATOM 0 H MET A 38 5.049 -5.086 5.845 1.00 0.00 H new ATOM 0 HA MET A 38 4.601 -7.657 7.194 1.00 0.00 H new ATOM 0 HB2 MET A 38 2.624 -6.436 6.407 1.00 0.00 H new ATOM 0 HB3 MET A 38 3.323 -6.221 4.815 1.00 0.00 H new ATOM 0 HG2 MET A 38 3.169 -8.568 4.302 1.00 0.00 H new ATOM 0 HG3 MET A 38 2.922 -9.005 5.981 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.539 -8.032 6.918 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.212 -9.636 6.735 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.162 -8.277 7.383 1.00 0.00 H new ATOM 594 N PRO A 39 6.100 -9.046 5.664 1.00 0.00 N ATOM 595 CA PRO A 39 6.924 -9.883 4.740 1.00 0.00 C ATOM 596 C PRO A 39 6.218 -10.112 3.407 1.00 0.00 C ATOM 597 O PRO A 39 4.992 -10.203 3.352 1.00 0.00 O ATOM 598 CB PRO A 39 7.102 -11.201 5.506 1.00 0.00 C ATOM 599 CG PRO A 39 7.009 -10.824 6.948 1.00 0.00 C ATOM 600 CD PRO A 39 6.047 -9.633 7.016 1.00 0.00 C ATOM 0 HA PRO A 39 7.872 -9.410 4.483 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.331 -11.922 5.236 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.063 -11.663 5.280 1.00 0.00 H new ATOM 0 HG2 PRO A 39 6.640 -11.658 7.545 1.00 0.00 H new ATOM 0 HG3 PRO A 39 7.988 -10.557 7.345 1.00 0.00 H new ATOM 0 HD2 PRO A 39 5.037 -9.952 7.272 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.357 -8.914 7.775 1.00 0.00 H new ATOM 608 N GLU A 40 6.995 -10.212 2.334 1.00 0.00 N ATOM 609 CA GLU A 40 6.417 -10.440 1.018 1.00 0.00 C ATOM 610 C GLU A 40 5.860 -11.858 0.933 1.00 0.00 C ATOM 611 O GLU A 40 6.604 -12.837 1.008 1.00 0.00 O ATOM 612 CB GLU A 40 7.473 -10.208 -0.073 1.00 0.00 C ATOM 613 CG GLU A 40 8.476 -11.371 -0.106 1.00 0.00 C ATOM 614 CD GLU A 40 9.785 -10.922 -0.751 1.00 0.00 C ATOM 615 OE1 GLU A 40 10.445 -10.073 -0.177 1.00 0.00 O ATOM 616 OE2 GLU A 40 10.106 -11.435 -1.811 1.00 0.00 O ATOM 0 H GLU A 40 8.012 -10.140 2.349 1.00 0.00 H new ATOM 0 HA GLU A 40 5.601 -9.735 0.861 1.00 0.00 H new ATOM 0 HB2 GLU A 40 6.987 -10.112 -1.044 1.00 0.00 H new ATOM 0 HB3 GLU A 40 7.999 -9.272 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 40 8.665 -11.727 0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 40 8.055 -12.207 -0.664 1.00 0.00 H new ATOM 623 N GLY A 41 4.540 -11.963 0.787 1.00 0.00 N ATOM 624 CA GLY A 41 3.875 -13.265 0.700 1.00 0.00 C ATOM 625 C GLY A 41 2.788 -13.398 1.763 1.00 0.00 C ATOM 626 O GLY A 41 1.910 -14.254 1.657 1.00 0.00 O ATOM 0 H GLY A 41 3.909 -11.164 0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.437 -13.388 -0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.609 -14.061 0.824 1.00 0.00 H new ATOM 630 N LYS A 42 2.846 -12.547 2.785 1.00 0.00 N ATOM 631 CA LYS A 42 1.849 -12.592 3.851 1.00 0.00 C ATOM 632 C LYS A 42 0.479 -12.234 3.283 1.00 0.00 C ATOM 633 O LYS A 42 -0.012 -11.116 3.442 1.00 0.00 O ATOM 634 CB LYS A 42 2.249 -11.630 4.991 1.00 0.00 C ATOM 635 CG LYS A 42 3.015 -12.387 6.094 1.00 0.00 C ATOM 636 CD LYS A 42 2.023 -13.034 7.068 1.00 0.00 C ATOM 637 CE LYS A 42 2.732 -14.119 7.883 1.00 0.00 C ATOM 638 NZ LYS A 42 1.771 -14.721 8.850 1.00 0.00 N ATOM 0 H LYS A 42 3.561 -11.828 2.897 1.00 0.00 H new ATOM 0 HA LYS A 42 1.799 -13.600 4.264 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.870 -10.826 4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.357 -11.166 5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.651 -13.151 5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.670 -11.701 6.631 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.608 -12.278 7.735 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.188 -13.467 6.517 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.126 -14.888 7.219 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.581 -13.692 8.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.252 -15.458 9.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.415 -13.983 9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.974 -15.142 8.331 1.00 0.00 H new ATOM 652 N VAL A 43 -0.116 -13.206 2.605 1.00 0.00 N ATOM 653 CA VAL A 43 -1.423 -13.035 1.982 1.00 0.00 C ATOM 654 C VAL A 43 -2.371 -12.228 2.863 1.00 0.00 C ATOM 655 O VAL A 43 -2.559 -12.538 4.040 1.00 0.00 O ATOM 656 CB VAL A 43 -2.043 -14.403 1.695 1.00 0.00 C ATOM 657 CG1 VAL A 43 -3.271 -14.232 0.797 1.00 0.00 C ATOM 658 CG2 VAL A 43 -1.015 -15.288 0.986 1.00 0.00 C ATOM 0 H VAL A 43 0.291 -14.132 2.471 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.274 -12.486 1.052 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.342 -14.869 2.634 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.712 -15.208 0.593 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.004 -13.601 1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.973 -13.766 -0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.455 -16.264 0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.717 -14.820 0.048 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.140 -15.412 1.624 1.00 0.00 H new ATOM 668 N MET A 44 -2.987 -11.204 2.269 1.00 0.00 N ATOM 669 CA MET A 44 -3.946 -10.360 2.980 1.00 0.00 C ATOM 670 C MET A 44 -5.335 -10.609 2.400 1.00 0.00 C ATOM 671 O MET A 44 -5.486 -10.756 1.188 1.00 0.00 O ATOM 672 CB MET A 44 -3.580 -8.880 2.822 1.00 0.00 C ATOM 673 CG MET A 44 -2.092 -8.650 3.110 1.00 0.00 C ATOM 674 SD MET A 44 -1.608 -6.993 2.543 1.00 0.00 S ATOM 675 CE MET A 44 -1.593 -7.322 0.761 1.00 0.00 C ATOM 0 H MET A 44 -2.838 -10.940 1.295 1.00 0.00 H new ATOM 0 HA MET A 44 -3.929 -10.606 4.042 1.00 0.00 H new ATOM 0 HB2 MET A 44 -3.814 -8.550 1.810 1.00 0.00 H new ATOM 0 HB3 MET A 44 -4.183 -8.278 3.501 1.00 0.00 H new ATOM 0 HG2 MET A 44 -1.899 -8.750 4.178 1.00 0.00 H new ATOM 0 HG3 MET A 44 -1.493 -9.407 2.605 1.00 0.00 H new ATOM 0 HE1 MET A 44 -0.950 -6.597 0.263 1.00 0.00 H new ATOM 0 HE2 MET A 44 -1.214 -8.328 0.580 1.00 0.00 H new ATOM 0 HE3 MET A 44 -2.606 -7.239 0.367 1.00 0.00 H new ATOM 685 N GLU A 45 -6.346 -10.680 3.266 1.00 0.00 N ATOM 686 CA GLU A 45 -7.720 -10.938 2.813 1.00 0.00 C ATOM 687 C GLU A 45 -8.604 -9.711 3.000 1.00 0.00 C ATOM 688 O GLU A 45 -8.749 -9.199 4.109 1.00 0.00 O ATOM 689 CB GLU A 45 -8.309 -12.105 3.608 1.00 0.00 C ATOM 690 CG GLU A 45 -9.678 -12.473 3.035 1.00 0.00 C ATOM 691 CD GLU A 45 -10.178 -13.768 3.666 1.00 0.00 C ATOM 692 OE1 GLU A 45 -10.068 -13.896 4.875 1.00 0.00 O ATOM 693 OE2 GLU A 45 -10.664 -14.612 2.932 1.00 0.00 O ATOM 0 H GLU A 45 -6.246 -10.565 4.274 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.686 -11.182 1.751 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.640 -12.965 3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.404 -11.832 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.389 -11.669 3.225 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.609 -12.589 1.953 1.00 0.00 H new ATOM 700 N THR A 46 -9.203 -9.247 1.904 1.00 0.00 N ATOM 701 CA THR A 46 -10.081 -8.082 1.964 1.00 0.00 C ATOM 702 C THR A 46 -11.464 -8.478 2.470 1.00 0.00 C ATOM 703 O THR A 46 -11.754 -9.659 2.656 1.00 0.00 O ATOM 704 CB THR A 46 -10.210 -7.451 0.578 1.00 0.00 C ATOM 705 OG1 THR A 46 -11.001 -8.292 -0.251 1.00 0.00 O ATOM 706 CG2 THR A 46 -8.821 -7.285 -0.031 1.00 0.00 C ATOM 0 H THR A 46 -9.098 -9.655 0.975 1.00 0.00 H new ATOM 0 HA THR A 46 -9.644 -7.360 2.654 1.00 0.00 H new ATOM 0 HB THR A 46 -10.688 -6.475 0.660 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.480 -7.746 -0.909 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.909 -6.835 -1.020 1.00 0.00 H new ATOM 0 HG22 THR A 46 -8.218 -6.641 0.609 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.343 -8.261 -0.117 1.00 0.00 H new ATOM 714 N ARG A 47 -12.318 -7.481 2.687 1.00 0.00 N ATOM 715 CA ARG A 47 -13.671 -7.739 3.167 1.00 0.00 C ATOM 716 C ARG A 47 -14.481 -8.461 2.095 1.00 0.00 C ATOM 717 O ARG A 47 -15.278 -9.349 2.398 1.00 0.00 O ATOM 718 CB ARG A 47 -14.359 -6.421 3.528 1.00 0.00 C ATOM 719 CG ARG A 47 -13.597 -5.742 4.668 1.00 0.00 C ATOM 720 CD ARG A 47 -14.302 -4.439 5.048 1.00 0.00 C ATOM 721 NE ARG A 47 -13.557 -3.750 6.097 1.00 0.00 N ATOM 722 CZ ARG A 47 -13.961 -2.575 6.567 1.00 0.00 C ATOM 723 NH1 ARG A 47 -15.042 -2.018 6.093 1.00 0.00 N ATOM 724 NH2 ARG A 47 -13.277 -1.979 7.505 1.00 0.00 N ATOM 0 H ARG A 47 -12.099 -6.496 2.539 1.00 0.00 H new ATOM 0 HA ARG A 47 -13.612 -8.369 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -14.392 -5.766 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -15.391 -6.607 3.826 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -13.546 -6.405 5.531 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -12.571 -5.537 4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -14.390 -3.796 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -15.315 -4.651 5.391 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.712 -4.178 6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -15.577 -2.485 5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -15.351 -1.116 6.455 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -12.433 -2.415 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -13.586 -1.077 7.867 1.00 0.00 H new ATOM 738 N ASP A 48 -14.269 -8.074 0.842 1.00 0.00 N ATOM 739 CA ASP A 48 -14.980 -8.692 -0.269 1.00 0.00 C ATOM 740 C ASP A 48 -14.443 -10.096 -0.530 1.00 0.00 C ATOM 741 O ASP A 48 -14.944 -10.814 -1.395 1.00 0.00 O ATOM 742 CB ASP A 48 -14.819 -7.841 -1.531 1.00 0.00 C ATOM 743 CG ASP A 48 -15.499 -6.490 -1.338 1.00 0.00 C ATOM 744 OD1 ASP A 48 -16.517 -6.451 -0.666 1.00 0.00 O ATOM 745 OD2 ASP A 48 -14.993 -5.514 -1.867 1.00 0.00 O ATOM 0 H ASP A 48 -13.615 -7.340 0.572 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.036 -8.759 -0.009 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -13.761 -7.697 -1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -15.254 -8.358 -2.386 1.00 0.00 H new ATOM 750 N GLY A 49 -13.420 -10.479 0.228 1.00 0.00 N ATOM 751 CA GLY A 49 -12.819 -11.797 0.075 1.00 0.00 C ATOM 752 C GLY A 49 -11.852 -11.822 -1.103 1.00 0.00 C ATOM 753 O GLY A 49 -11.742 -12.827 -1.807 1.00 0.00 O ATOM 0 H GLY A 49 -12.993 -9.898 0.950 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.291 -12.069 0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.600 -12.542 -0.075 1.00 0.00 H new ATOM 757 N THR A 50 -11.147 -10.711 -1.312 1.00 0.00 N ATOM 758 CA THR A 50 -10.186 -10.615 -2.410 1.00 0.00 C ATOM 759 C THR A 50 -8.798 -11.037 -1.937 1.00 0.00 C ATOM 760 O THR A 50 -8.267 -10.487 -0.973 1.00 0.00 O ATOM 761 CB THR A 50 -10.133 -9.175 -2.931 1.00 0.00 C ATOM 762 OG1 THR A 50 -11.454 -8.729 -3.214 1.00 0.00 O ATOM 763 CG2 THR A 50 -9.293 -9.116 -4.208 1.00 0.00 C ATOM 0 H THR A 50 -11.222 -9.870 -0.740 1.00 0.00 H new ATOM 0 HA THR A 50 -10.505 -11.280 -3.212 1.00 0.00 H new ATOM 0 HB THR A 50 -9.681 -8.534 -2.174 1.00 0.00 H new ATOM 0 HG1 THR A 50 -11.424 -7.807 -3.546 1.00 0.00 H new ATOM 0 HG21 THR A 50 -9.259 -8.090 -4.574 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.281 -9.459 -3.994 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.740 -9.757 -4.968 1.00 0.00 H new ATOM 771 N LYS A 51 -8.211 -12.014 -2.622 1.00 0.00 N ATOM 772 CA LYS A 51 -6.883 -12.495 -2.260 1.00 0.00 C ATOM 773 C LYS A 51 -5.809 -11.587 -2.849 1.00 0.00 C ATOM 774 O LYS A 51 -5.579 -11.582 -4.058 1.00 0.00 O ATOM 775 CB LYS A 51 -6.685 -13.927 -2.767 1.00 0.00 C ATOM 776 CG LYS A 51 -5.339 -14.467 -2.272 1.00 0.00 C ATOM 777 CD LYS A 51 -5.140 -15.904 -2.773 1.00 0.00 C ATOM 778 CE LYS A 51 -6.215 -16.831 -2.182 1.00 0.00 C ATOM 779 NZ LYS A 51 -7.406 -16.844 -3.077 1.00 0.00 N ATOM 0 H LYS A 51 -8.630 -12.484 -3.424 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.796 -12.484 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.496 -14.564 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.717 -13.945 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -4.528 -13.832 -2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.306 -14.444 -1.183 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -5.190 -15.927 -3.862 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -4.149 -16.260 -2.492 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.819 -17.840 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -6.498 -16.489 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.241 -16.520 -2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -7.240 -16.210 -3.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.569 -17.811 -3.424 1.00 0.00 H new ATOM 793 N ILE A 52 -5.153 -10.822 -1.978 1.00 0.00 N ATOM 794 CA ILE A 52 -4.092 -9.904 -2.397 1.00 0.00 C ATOM 795 C ILE A 52 -2.816 -10.204 -1.613 1.00 0.00 C ATOM 796 O ILE A 52 -2.816 -10.196 -0.381 1.00 0.00 O ATOM 797 CB ILE A 52 -4.534 -8.453 -2.145 1.00 0.00 C ATOM 798 CG1 ILE A 52 -5.317 -8.387 -0.840 1.00 0.00 C ATOM 799 CG2 ILE A 52 -5.443 -7.976 -3.274 1.00 0.00 C ATOM 800 CD1 ILE A 52 -5.506 -6.928 -0.422 1.00 0.00 C ATOM 0 H ILE A 52 -5.337 -10.819 -0.975 1.00 0.00 H new ATOM 0 HA ILE A 52 -3.897 -10.037 -3.461 1.00 0.00 H new ATOM 0 HB ILE A 52 -3.648 -7.820 -2.094 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -6.287 -8.868 -0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -4.787 -8.933 -0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -5.749 -6.947 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -4.904 -8.026 -4.220 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.325 -8.614 -3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.067 -6.887 0.512 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -4.531 -6.461 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.055 -6.395 -1.198 1.00 0.00 H new ATOM 812 N ILE A 53 -1.734 -10.482 -2.335 1.00 0.00 N ATOM 813 CA ILE A 53 -0.453 -10.800 -1.706 1.00 0.00 C ATOM 814 C ILE A 53 0.390 -9.545 -1.515 1.00 0.00 C ATOM 815 O ILE A 53 0.536 -8.743 -2.434 1.00 0.00 O ATOM 816 CB ILE A 53 0.318 -11.798 -2.572 1.00 0.00 C ATOM 817 CG1 ILE A 53 -0.580 -12.999 -2.891 1.00 0.00 C ATOM 818 CG2 ILE A 53 1.556 -12.279 -1.814 1.00 0.00 C ATOM 819 CD1 ILE A 53 0.138 -13.925 -3.874 1.00 0.00 C ATOM 0 H ILE A 53 -1.717 -10.494 -3.355 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.656 -11.236 -0.728 1.00 0.00 H new ATOM 0 HB ILE A 53 0.622 -11.314 -3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -0.821 -13.539 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.523 -12.658 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.106 -12.990 -2.430 1.00 0.00 H new ATOM 0 HG22 ILE A 53 2.196 -11.427 -1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.250 -12.763 -0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.500 -14.779 -4.101 1.00 0.00 H new ATOM 0 HD12 ILE A 53 0.357 -13.381 -4.793 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.069 -14.276 -3.429 1.00 0.00 H new ATOM 831 N MET A 54 0.952 -9.388 -0.317 1.00 0.00 N ATOM 832 CA MET A 54 1.788 -8.229 -0.028 1.00 0.00 C ATOM 833 C MET A 54 2.961 -8.185 -1.003 1.00 0.00 C ATOM 834 O MET A 54 4.075 -8.593 -0.674 1.00 0.00 O ATOM 835 CB MET A 54 2.302 -8.292 1.418 1.00 0.00 C ATOM 836 CG MET A 54 3.012 -6.980 1.780 1.00 0.00 C ATOM 837 SD MET A 54 1.793 -5.680 2.123 1.00 0.00 S ATOM 838 CE MET A 54 2.664 -4.302 1.325 1.00 0.00 C ATOM 0 H MET A 54 0.844 -10.041 0.459 1.00 0.00 H new ATOM 0 HA MET A 54 1.193 -7.323 -0.145 1.00 0.00 H new ATOM 0 HB2 MET A 54 1.471 -8.466 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 54 2.989 -9.131 1.532 1.00 0.00 H new ATOM 0 HG2 MET A 54 3.648 -7.131 2.652 1.00 0.00 H new ATOM 0 HG3 MET A 54 3.662 -6.672 0.961 1.00 0.00 H new ATOM 0 HE1 MET A 54 1.944 -3.541 1.026 1.00 0.00 H new ATOM 0 HE2 MET A 54 3.379 -3.870 2.025 1.00 0.00 H new ATOM 0 HE3 MET A 54 3.193 -4.667 0.445 1.00 0.00 H new ATOM 848 N LYS A 55 2.694 -7.689 -2.206 1.00 0.00 N ATOM 849 CA LYS A 55 3.719 -7.592 -3.237 1.00 0.00 C ATOM 850 C LYS A 55 4.730 -6.510 -2.884 1.00 0.00 C ATOM 851 O LYS A 55 5.899 -6.791 -2.625 1.00 0.00 O ATOM 852 CB LYS A 55 3.066 -7.251 -4.581 1.00 0.00 C ATOM 853 CG LYS A 55 4.115 -7.289 -5.697 1.00 0.00 C ATOM 854 CD LYS A 55 3.419 -7.386 -7.058 1.00 0.00 C ATOM 855 CE LYS A 55 2.445 -6.217 -7.221 1.00 0.00 C ATOM 856 NZ LYS A 55 2.039 -6.107 -8.650 1.00 0.00 N ATOM 0 H LYS A 55 1.776 -7.348 -2.491 1.00 0.00 H new ATOM 0 HA LYS A 55 4.234 -8.550 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.267 -7.960 -4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.610 -6.262 -4.533 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.734 -6.393 -5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.779 -8.142 -5.556 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.159 -7.370 -7.858 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.884 -8.332 -7.137 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.567 -6.370 -6.593 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.914 -5.290 -6.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.377 -5.313 -8.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.881 -5.942 -9.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.576 -6.989 -8.948 1.00 0.00 H new ATOM 870 N GLY A 56 4.262 -5.271 -2.888 1.00 0.00 N ATOM 871 CA GLY A 56 5.113 -4.131 -2.578 1.00 0.00 C ATOM 872 C GLY A 56 5.553 -4.141 -1.118 1.00 0.00 C ATOM 873 O GLY A 56 5.238 -3.220 -0.363 1.00 0.00 O ATOM 0 H GLY A 56 3.295 -5.028 -3.103 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.991 -4.145 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.576 -3.207 -2.791 1.00 0.00 H new ATOM 877 N ASN A 57 6.286 -5.174 -0.724 1.00 0.00 N ATOM 878 CA ASN A 57 6.764 -5.267 0.651 1.00 0.00 C ATOM 879 C ASN A 57 7.734 -4.127 0.941 1.00 0.00 C ATOM 880 O ASN A 57 8.202 -3.964 2.067 1.00 0.00 O ATOM 881 CB ASN A 57 7.461 -6.610 0.881 1.00 0.00 C ATOM 882 CG ASN A 57 8.055 -6.653 2.284 1.00 0.00 C ATOM 883 OD1 ASN A 57 7.498 -5.961 3.242 1.00 0.00 O flip ATOM 884 ND2 ASN A 57 9.055 -7.335 2.517 1.00 0.00 N flip ATOM 0 H ASN A 57 6.560 -5.950 -1.327 1.00 0.00 H new ATOM 0 HA ASN A 57 5.910 -5.193 1.324 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.749 -7.426 0.753 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.247 -6.753 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.490 -7.875 1.769 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.448 -7.359 3.458 1.00 0.00 H new ATOM 891 N GLU A 58 8.027 -3.340 -0.090 1.00 0.00 N ATOM 892 CA GLU A 58 8.940 -2.209 0.048 1.00 0.00 C ATOM 893 C GLU A 58 8.191 -0.982 0.551 1.00 0.00 C ATOM 894 O GLU A 58 8.240 0.084 -0.063 1.00 0.00 O ATOM 895 CB GLU A 58 9.593 -1.896 -1.299 1.00 0.00 C ATOM 896 CG GLU A 58 8.513 -1.782 -2.377 1.00 0.00 C ATOM 897 CD GLU A 58 9.130 -1.286 -3.681 1.00 0.00 C ATOM 898 OE1 GLU A 58 10.346 -1.270 -3.769 1.00 0.00 O ATOM 899 OE2 GLU A 58 8.376 -0.931 -4.572 1.00 0.00 O ATOM 0 H GLU A 58 7.647 -3.464 -1.028 1.00 0.00 H new ATOM 0 HA GLU A 58 9.713 -2.473 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.156 -0.965 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.303 -2.680 -1.562 1.00 0.00 H new ATOM 0 HG2 GLU A 58 8.040 -2.751 -2.534 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.732 -1.096 -2.050 1.00 0.00 H new ATOM 906 N ILE A 59 7.496 -1.141 1.671 1.00 0.00 N ATOM 907 CA ILE A 59 6.732 -0.044 2.255 1.00 0.00 C ATOM 908 C ILE A 59 7.565 1.235 2.294 1.00 0.00 C ATOM 909 O ILE A 59 7.032 2.325 2.507 1.00 0.00 O ATOM 910 CB ILE A 59 6.300 -0.418 3.673 1.00 0.00 C ATOM 911 CG1 ILE A 59 7.496 -0.995 4.433 1.00 0.00 C ATOM 912 CG2 ILE A 59 5.187 -1.465 3.607 1.00 0.00 C ATOM 913 CD1 ILE A 59 7.138 -1.153 5.911 1.00 0.00 C ATOM 0 H ILE A 59 7.445 -2.016 2.192 1.00 0.00 H new ATOM 0 HA ILE A 59 5.852 0.134 1.637 1.00 0.00 H new ATOM 0 HB ILE A 59 5.934 0.470 4.188 1.00 0.00 H new ATOM 0 HG12 ILE A 59 7.776 -1.960 4.011 1.00 0.00 H new ATOM 0 HG13 ILE A 59 8.359 -0.338 4.326 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.878 -1.732 4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 59 4.335 -1.057 3.064 1.00 0.00 H new ATOM 0 HG23 ILE A 59 5.553 -2.353 3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 59 7.991 -1.564 6.450 1.00 0.00 H new ATOM 0 HD12 ILE A 59 6.879 -0.180 6.329 1.00 0.00 H new ATOM 0 HD13 ILE A 59 6.288 -1.828 6.009 1.00 0.00 H new ATOM 925 N PHE A 60 8.869 1.097 2.085 1.00 0.00 N ATOM 926 CA PHE A 60 9.762 2.249 2.097 1.00 0.00 C ATOM 927 C PHE A 60 9.207 3.366 1.218 1.00 0.00 C ATOM 928 O PHE A 60 9.459 4.546 1.465 1.00 0.00 O ATOM 929 CB PHE A 60 11.147 1.842 1.594 1.00 0.00 C ATOM 930 CG PHE A 60 11.801 0.930 2.606 1.00 0.00 C ATOM 931 CD1 PHE A 60 12.452 1.473 3.720 1.00 0.00 C ATOM 932 CD2 PHE A 60 11.757 -0.457 2.429 1.00 0.00 C ATOM 933 CE1 PHE A 60 13.058 0.629 4.658 1.00 0.00 C ATOM 934 CE2 PHE A 60 12.364 -1.302 3.367 1.00 0.00 C ATOM 935 CZ PHE A 60 13.015 -0.759 4.480 1.00 0.00 C ATOM 0 H PHE A 60 9.329 0.204 1.906 1.00 0.00 H new ATOM 0 HA PHE A 60 9.841 2.613 3.121 1.00 0.00 H new ATOM 0 HB2 PHE A 60 11.062 1.335 0.633 1.00 0.00 H new ATOM 0 HB3 PHE A 60 11.763 2.727 1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 60 12.487 2.544 3.856 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.255 -0.876 1.569 1.00 0.00 H new ATOM 0 HE1 PHE A 60 13.558 1.048 5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 60 12.329 -2.373 3.231 1.00 0.00 H new ATOM 0 HZ PHE A 60 13.484 -1.411 5.202 1.00 0.00 H new ATOM 945 N ARG A 61 8.455 2.987 0.190 1.00 0.00 N ATOM 946 CA ARG A 61 7.873 3.966 -0.721 1.00 0.00 C ATOM 947 C ARG A 61 7.088 5.024 0.051 1.00 0.00 C ATOM 948 O ARG A 61 7.279 6.222 -0.153 1.00 0.00 O ATOM 949 CB ARG A 61 6.945 3.267 -1.716 1.00 0.00 C ATOM 950 CG ARG A 61 7.775 2.428 -2.690 1.00 0.00 C ATOM 951 CD ARG A 61 6.865 1.865 -3.784 1.00 0.00 C ATOM 952 NE ARG A 61 6.271 2.951 -4.553 1.00 0.00 N ATOM 953 CZ ARG A 61 7.001 3.682 -5.389 1.00 0.00 C ATOM 954 NH1 ARG A 61 8.273 3.429 -5.535 1.00 0.00 N ATOM 955 NH2 ARG A 61 6.446 4.650 -6.065 1.00 0.00 N ATOM 0 H ARG A 61 8.235 2.016 -0.032 1.00 0.00 H new ATOM 0 HA ARG A 61 8.684 4.455 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 61 6.238 2.631 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 61 6.360 4.006 -2.264 1.00 0.00 H new ATOM 0 HG2 ARG A 61 8.561 3.039 -3.135 1.00 0.00 H new ATOM 0 HG3 ARG A 61 8.267 1.614 -2.157 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.438 1.213 -4.444 1.00 0.00 H new ATOM 0 HD3 ARG A 61 6.080 1.255 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 61 5.277 3.154 -4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 61 8.706 2.671 -5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 61 8.834 3.989 -6.176 1.00 0.00 H new ATOM 0 HH21 ARG A 61 5.451 4.846 -5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 61 7.007 5.211 -6.707 1.00 0.00 H new ATOM 969 N LEU A 62 6.208 4.572 0.939 1.00 0.00 N ATOM 970 CA LEU A 62 5.403 5.493 1.734 1.00 0.00 C ATOM 971 C LEU A 62 6.306 6.345 2.628 1.00 0.00 C ATOM 972 O LEU A 62 6.208 7.572 2.641 1.00 0.00 O ATOM 973 CB LEU A 62 4.402 4.695 2.593 1.00 0.00 C ATOM 974 CG LEU A 62 3.130 5.517 2.845 1.00 0.00 C ATOM 975 CD1 LEU A 62 2.219 4.758 3.812 1.00 0.00 C ATOM 976 CD2 LEU A 62 3.499 6.876 3.450 1.00 0.00 C ATOM 0 H LEU A 62 6.035 3.584 1.125 1.00 0.00 H new ATOM 0 HA LEU A 62 4.852 6.155 1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.145 3.763 2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.863 4.428 3.544 1.00 0.00 H new ATOM 0 HG LEU A 62 2.611 5.676 1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.315 5.340 3.993 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.950 3.795 3.378 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.742 4.598 4.755 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.592 7.454 3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.022 6.724 4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.146 7.418 2.760 1.00 0.00 H new