USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 435 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 36 LYS NZ :NH3+ -173:sc= 0.832 (180deg=0.212) USER MOD Set 1.2: A 62 GLN : amide:sc= 0.631! C(o=1.5!,f=-7.4!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot 180:sc= -1.92! USER MOD Single : A 11 THR OG1 : rot 145:sc= 2.32 USER MOD Single : A 15 TYR OH : rot -120:sc= 1.24 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0.542 K(o=0.54,f=-0.16) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00568 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= -0.163 USER MOD Single : A 38 THR OG1 : rot -99:sc= 1.25 USER MOD Single : A 45 LYS NZ :NH3+ 149:sc= 1.26 (180deg=1.1) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.956 F(o=-2!,f=-0.96) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc= -0.0304 (180deg=-0.206) USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 7 -9.936 2.465 -2.821 1.00 0.00 N ATOM 77 CA GLU A 7 -9.425 2.927 -1.568 1.00 0.00 C ATOM 78 C GLU A 7 -8.045 3.501 -1.772 1.00 0.00 C ATOM 79 O GLU A 7 -7.267 2.996 -2.588 1.00 0.00 O ATOM 80 CB GLU A 7 -9.416 1.814 -0.523 1.00 0.00 C ATOM 81 CG GLU A 7 -10.772 1.176 -0.282 1.00 0.00 C ATOM 82 CD GLU A 7 -10.793 0.332 0.963 1.00 0.00 C ATOM 83 OE1 GLU A 7 -10.044 -0.642 1.065 1.00 0.00 O ATOM 84 OE2 GLU A 7 -11.559 0.678 1.914 1.00 0.00 O ATOM 0 HA GLU A 7 -10.081 3.709 -1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.714 1.041 -0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.045 2.218 0.419 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.529 1.956 -0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.039 0.560 -1.141 1.00 0.00 H new ATOM 91 N TYR A 8 -7.744 4.556 -1.076 1.00 0.00 N ATOM 92 CA TYR A 8 -6.470 5.210 -1.240 1.00 0.00 C ATOM 93 C TYR A 8 -5.810 5.393 0.090 1.00 0.00 C ATOM 94 O TYR A 8 -6.464 5.732 1.084 1.00 0.00 O ATOM 95 CB TYR A 8 -6.601 6.566 -1.954 1.00 0.00 C ATOM 96 CG TYR A 8 -7.223 6.488 -3.335 1.00 0.00 C ATOM 97 CD1 TYR A 8 -6.450 6.190 -4.449 1.00 0.00 C ATOM 98 CD2 TYR A 8 -8.580 6.708 -3.523 1.00 0.00 C ATOM 99 CE1 TYR A 8 -7.013 6.117 -5.707 1.00 0.00 C ATOM 100 CE2 TYR A 8 -9.150 6.636 -4.775 1.00 0.00 C ATOM 101 CZ TYR A 8 -8.365 6.340 -5.864 1.00 0.00 C ATOM 102 OH TYR A 8 -8.935 6.266 -7.116 1.00 0.00 O ATOM 0 H TYR A 8 -8.361 4.987 -0.387 1.00 0.00 H new ATOM 0 HA TYR A 8 -5.854 4.568 -1.869 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.202 7.232 -1.335 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -5.612 7.015 -2.039 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -5.391 6.013 -4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.202 6.940 -2.671 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.398 5.886 -6.564 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -10.208 6.811 -4.900 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.896 6.448 -7.049 1.00 0.00 H new ATOM 112 N CYS A 9 -4.545 5.148 0.129 1.00 0.00 N ATOM 113 CA CYS A 9 -3.788 5.289 1.340 1.00 0.00 C ATOM 114 C CYS A 9 -2.625 6.229 1.116 1.00 0.00 C ATOM 115 O CYS A 9 -2.179 6.398 -0.010 1.00 0.00 O ATOM 116 CB CYS A 9 -3.287 3.919 1.801 1.00 0.00 C ATOM 117 SG CYS A 9 -4.598 2.704 2.008 1.00 0.00 S ATOM 0 H CYS A 9 -3.999 4.843 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.428 5.707 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.566 3.543 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.758 4.035 2.747 1.00 0.00 H new ATOM 0 HG CYS A 9 -4.085 1.575 2.398 1.00 0.00 H new ATOM 123 N ARG A 10 -2.179 6.861 2.164 1.00 0.00 N ATOM 124 CA ARG A 10 -1.018 7.706 2.107 1.00 0.00 C ATOM 125 C ARG A 10 0.027 7.115 3.020 1.00 0.00 C ATOM 126 O ARG A 10 -0.285 6.728 4.152 1.00 0.00 O ATOM 127 CB ARG A 10 -1.330 9.153 2.534 1.00 0.00 C ATOM 128 CG ARG A 10 -0.098 10.059 2.500 1.00 0.00 C ATOM 129 CD ARG A 10 -0.375 11.472 2.994 1.00 0.00 C ATOM 130 NE ARG A 10 -1.335 12.198 2.151 1.00 0.00 N ATOM 131 CZ ARG A 10 -1.052 13.310 1.450 1.00 0.00 C ATOM 132 NH1 ARG A 10 0.174 13.832 1.479 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.004 13.917 0.748 1.00 0.00 N ATOM 0 H ARG A 10 -2.611 6.805 3.086 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.663 7.751 1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.096 9.564 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.744 9.148 3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.688 9.615 3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.281 10.106 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.758 11.426 4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.562 12.028 3.030 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.285 11.832 2.093 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.904 13.388 2.035 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.382 14.676 0.945 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.951 13.539 0.740 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.787 14.760 0.217 1.00 0.00 H new ATOM 147 N THR A 11 1.223 7.000 2.535 1.00 0.00 N ATOM 148 CA THR A 11 2.313 6.480 3.308 1.00 0.00 C ATOM 149 C THR A 11 2.763 7.476 4.365 1.00 0.00 C ATOM 150 O THR A 11 3.032 8.639 4.062 1.00 0.00 O ATOM 151 CB THR A 11 3.478 6.152 2.392 1.00 0.00 C ATOM 152 OG1 THR A 11 3.622 7.214 1.435 1.00 0.00 O ATOM 153 CG2 THR A 11 3.246 4.849 1.676 1.00 0.00 C ATOM 0 H THR A 11 1.476 7.266 1.583 1.00 0.00 H new ATOM 0 HA THR A 11 1.971 5.576 3.812 1.00 0.00 H new ATOM 0 HB THR A 11 4.386 6.053 2.987 1.00 0.00 H new ATOM 0 HG1 THR A 11 4.572 7.345 1.232 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.094 4.635 1.026 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.137 4.047 2.406 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.338 4.920 1.077 1.00 0.00 H new ATOM 161 N LEU A 12 2.850 7.023 5.587 1.00 0.00 N ATOM 162 CA LEU A 12 3.292 7.865 6.680 1.00 0.00 C ATOM 163 C LEU A 12 4.796 7.767 6.789 1.00 0.00 C ATOM 164 O LEU A 12 5.447 8.617 7.375 1.00 0.00 O ATOM 165 CB LEU A 12 2.648 7.412 7.996 1.00 0.00 C ATOM 166 CG LEU A 12 1.123 7.486 8.068 1.00 0.00 C ATOM 167 CD1 LEU A 12 0.631 6.944 9.400 1.00 0.00 C ATOM 168 CD2 LEU A 12 0.650 8.918 7.873 1.00 0.00 C ATOM 0 H LEU A 12 2.619 6.067 5.858 1.00 0.00 H new ATOM 0 HA LEU A 12 2.996 8.896 6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.949 6.382 8.187 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.058 8.019 8.803 1.00 0.00 H new ATOM 0 HG LEU A 12 0.709 6.873 7.268 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.457 7.003 9.437 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.942 5.905 9.507 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.054 7.535 10.212 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.438 8.952 7.927 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.072 9.550 8.654 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.976 9.279 6.898 1.00 0.00 H new ATOM 180 N PHE A 13 5.328 6.732 6.190 1.00 0.00 N ATOM 181 CA PHE A 13 6.742 6.458 6.174 1.00 0.00 C ATOM 182 C PHE A 13 7.063 5.913 4.803 1.00 0.00 C ATOM 183 O PHE A 13 6.156 5.429 4.114 1.00 0.00 O ATOM 184 CB PHE A 13 7.097 5.371 7.214 1.00 0.00 C ATOM 185 CG PHE A 13 6.714 5.656 8.641 1.00 0.00 C ATOM 186 CD1 PHE A 13 7.567 6.344 9.480 1.00 0.00 C ATOM 187 CD2 PHE A 13 5.503 5.206 9.145 1.00 0.00 C ATOM 188 CE1 PHE A 13 7.218 6.581 10.794 1.00 0.00 C ATOM 189 CE2 PHE A 13 5.148 5.443 10.454 1.00 0.00 C ATOM 190 CZ PHE A 13 6.007 6.130 11.281 1.00 0.00 C ATOM 0 H PHE A 13 4.775 6.038 5.687 1.00 0.00 H new ATOM 0 HA PHE A 13 7.301 7.364 6.406 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.617 4.440 6.912 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.173 5.202 7.177 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.515 6.700 9.105 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.828 4.661 8.501 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.893 7.120 11.442 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.199 5.091 10.830 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.734 6.316 12.309 1.00 0.00 H new ATOM 200 N PRO A 14 8.312 6.005 4.356 1.00 0.00 N ATOM 201 CA PRO A 14 8.712 5.384 3.118 1.00 0.00 C ATOM 202 C PRO A 14 8.922 3.885 3.344 1.00 0.00 C ATOM 203 O PRO A 14 9.471 3.477 4.372 1.00 0.00 O ATOM 204 CB PRO A 14 10.035 6.074 2.772 1.00 0.00 C ATOM 205 CG PRO A 14 10.602 6.518 4.081 1.00 0.00 C ATOM 206 CD PRO A 14 9.436 6.721 5.018 1.00 0.00 C ATOM 0 HA PRO A 14 7.974 5.484 2.322 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.713 5.391 2.261 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.874 6.921 2.105 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.290 5.771 4.477 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.168 7.442 3.963 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.643 6.311 6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.211 7.779 5.152 1.00 0.00 H new ATOM 214 N TYR A 15 8.487 3.075 2.430 1.00 0.00 N ATOM 215 CA TYR A 15 8.649 1.657 2.584 1.00 0.00 C ATOM 216 C TYR A 15 9.408 1.106 1.423 1.00 0.00 C ATOM 217 O TYR A 15 8.982 1.229 0.291 1.00 0.00 O ATOM 218 CB TYR A 15 7.309 0.922 2.728 1.00 0.00 C ATOM 219 CG TYR A 15 7.484 -0.560 3.038 1.00 0.00 C ATOM 220 CD1 TYR A 15 7.941 -0.957 4.283 1.00 0.00 C ATOM 221 CD2 TYR A 15 7.212 -1.555 2.092 1.00 0.00 C ATOM 222 CE1 TYR A 15 8.121 -2.283 4.591 1.00 0.00 C ATOM 223 CE2 TYR A 15 7.388 -2.892 2.398 1.00 0.00 C ATOM 224 CZ TYR A 15 7.845 -3.248 3.651 1.00 0.00 C ATOM 225 OH TYR A 15 8.000 -4.570 3.980 1.00 0.00 O ATOM 0 H TYR A 15 8.019 3.366 1.572 1.00 0.00 H new ATOM 0 HA TYR A 15 9.206 1.494 3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.726 1.389 3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.738 1.032 1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.161 -0.207 5.029 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.860 -1.275 1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.479 -2.567 5.570 1.00 0.00 H new ATOM 0 HE2 TYR A 15 7.170 -3.652 1.662 1.00 0.00 H new ATOM 0 HH TYR A 15 8.659 -4.981 3.382 1.00 0.00 H new ATOM 235 N THR A 16 10.538 0.555 1.694 1.00 0.00 N ATOM 236 CA THR A 16 11.311 -0.081 0.687 1.00 0.00 C ATOM 237 C THR A 16 11.284 -1.579 0.935 1.00 0.00 C ATOM 238 O THR A 16 11.528 -2.034 2.067 1.00 0.00 O ATOM 239 CB THR A 16 12.748 0.448 0.714 1.00 0.00 C ATOM 240 OG1 THR A 16 12.693 1.889 0.698 1.00 0.00 O ATOM 241 CG2 THR A 16 13.522 -0.038 -0.505 1.00 0.00 C ATOM 0 H THR A 16 10.954 0.533 2.625 1.00 0.00 H new ATOM 0 HA THR A 16 10.895 0.133 -0.298 1.00 0.00 H new ATOM 0 HB THR A 16 13.254 0.086 1.609 1.00 0.00 H new ATOM 0 HG1 THR A 16 13.603 2.251 0.717 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.540 0.349 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.547 -1.128 -0.509 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.033 0.317 -1.412 1.00 0.00 H new ATOM 249 N GLY A 17 10.931 -2.324 -0.077 1.00 0.00 N ATOM 250 CA GLY A 17 10.889 -3.735 0.048 1.00 0.00 C ATOM 251 C GLY A 17 12.233 -4.349 -0.192 1.00 0.00 C ATOM 252 O GLY A 17 13.061 -3.778 -0.902 1.00 0.00 O ATOM 0 H GLY A 17 10.670 -1.966 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.539 -4.002 1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.170 -4.143 -0.662 1.00 0.00 H new ATOM 256 N THR A 18 12.463 -5.485 0.384 1.00 0.00 N ATOM 257 CA THR A 18 13.696 -6.172 0.187 1.00 0.00 C ATOM 258 C THR A 18 13.470 -7.238 -0.887 1.00 0.00 C ATOM 259 O THR A 18 14.398 -7.700 -1.556 1.00 0.00 O ATOM 260 CB THR A 18 14.252 -6.763 1.530 1.00 0.00 C ATOM 261 OG1 THR A 18 15.505 -7.442 1.329 1.00 0.00 O ATOM 262 CG2 THR A 18 13.265 -7.700 2.203 1.00 0.00 C ATOM 0 H THR A 18 11.804 -5.960 1.001 1.00 0.00 H new ATOM 0 HA THR A 18 14.466 -5.480 -0.155 1.00 0.00 H new ATOM 0 HB THR A 18 14.412 -5.911 2.191 1.00 0.00 H new ATOM 0 HG1 THR A 18 15.825 -7.797 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 18 13.698 -8.082 3.128 1.00 0.00 H new ATOM 0 HG22 THR A 18 12.346 -7.159 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 18 13.041 -8.533 1.536 1.00 0.00 H new ATOM 270 N ASN A 19 12.215 -7.585 -1.065 1.00 0.00 N ATOM 271 CA ASN A 19 11.793 -8.502 -2.086 1.00 0.00 C ATOM 272 C ASN A 19 11.133 -7.697 -3.182 1.00 0.00 C ATOM 273 O ASN A 19 10.798 -6.523 -2.976 1.00 0.00 O ATOM 274 CB ASN A 19 10.766 -9.504 -1.525 1.00 0.00 C ATOM 275 CG ASN A 19 11.282 -10.327 -0.362 1.00 0.00 C ATOM 276 OD1 ASN A 19 11.859 -11.395 -0.548 1.00 0.00 O ATOM 277 ND2 ASN A 19 11.091 -9.841 0.833 1.00 0.00 N ATOM 0 H ASN A 19 11.450 -7.229 -0.492 1.00 0.00 H new ATOM 0 HA ASN A 19 12.654 -9.056 -2.459 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.878 -8.958 -1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 19 10.456 -10.177 -2.324 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.425 -10.351 1.651 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.608 -8.951 0.950 1.00 0.00 H new ATOM 284 N GLU A 20 10.917 -8.305 -4.331 1.00 0.00 N ATOM 285 CA GLU A 20 10.236 -7.626 -5.438 1.00 0.00 C ATOM 286 C GLU A 20 8.717 -7.710 -5.235 1.00 0.00 C ATOM 287 O GLU A 20 7.936 -7.049 -5.920 1.00 0.00 O ATOM 288 CB GLU A 20 10.623 -8.265 -6.773 1.00 0.00 C ATOM 289 CG GLU A 20 10.127 -9.691 -6.935 1.00 0.00 C ATOM 290 CD GLU A 20 10.603 -10.334 -8.199 1.00 0.00 C ATOM 291 OE1 GLU A 20 10.270 -9.854 -9.295 1.00 0.00 O ATOM 292 OE2 GLU A 20 11.282 -11.365 -8.120 1.00 0.00 O ATOM 0 H GLU A 20 11.198 -9.265 -4.532 1.00 0.00 H new ATOM 0 HA GLU A 20 10.541 -6.580 -5.454 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.225 -7.657 -7.585 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.709 -8.254 -6.869 1.00 0.00 H new ATOM 0 HG2 GLU A 20 10.460 -10.285 -6.084 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.037 -9.695 -6.920 1.00 0.00 H new ATOM 299 N ASP A 21 8.334 -8.516 -4.261 1.00 0.00 N ATOM 300 CA ASP A 21 6.937 -8.776 -3.926 1.00 0.00 C ATOM 301 C ASP A 21 6.403 -7.605 -3.129 1.00 0.00 C ATOM 302 O ASP A 21 5.230 -7.241 -3.203 1.00 0.00 O ATOM 303 CB ASP A 21 6.858 -10.080 -3.134 1.00 0.00 C ATOM 304 CG ASP A 21 5.471 -10.441 -2.666 1.00 0.00 C ATOM 305 OD1 ASP A 21 4.563 -10.600 -3.510 1.00 0.00 O ATOM 306 OD2 ASP A 21 5.294 -10.673 -1.460 1.00 0.00 O ATOM 0 H ASP A 21 8.993 -9.019 -3.668 1.00 0.00 H new ATOM 0 HA ASP A 21 6.329 -8.884 -4.824 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.242 -10.891 -3.753 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.513 -10.004 -2.266 1.00 0.00 H new ATOM 311 N GLU A 22 7.306 -7.001 -2.413 1.00 0.00 N ATOM 312 CA GLU A 22 7.062 -5.797 -1.683 1.00 0.00 C ATOM 313 C GLU A 22 7.102 -4.642 -2.653 1.00 0.00 C ATOM 314 O GLU A 22 7.798 -4.712 -3.676 1.00 0.00 O ATOM 315 CB GLU A 22 8.154 -5.621 -0.666 1.00 0.00 C ATOM 316 CG GLU A 22 8.072 -6.545 0.511 1.00 0.00 C ATOM 317 CD GLU A 22 9.348 -6.567 1.295 1.00 0.00 C ATOM 318 OE1 GLU A 22 10.300 -7.209 0.855 1.00 0.00 O ATOM 319 OE2 GLU A 22 9.438 -5.937 2.350 1.00 0.00 O ATOM 0 H GLU A 22 8.261 -7.346 -2.320 1.00 0.00 H new ATOM 0 HA GLU A 22 6.094 -5.839 -1.183 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.116 -5.766 -1.158 1.00 0.00 H new ATOM 0 HB3 GLU A 22 8.133 -4.593 -0.305 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.253 -6.234 1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.841 -7.553 0.166 1.00 0.00 H new ATOM 326 N LEU A 23 6.392 -3.610 -2.365 1.00 0.00 N ATOM 327 CA LEU A 23 6.378 -2.475 -3.245 1.00 0.00 C ATOM 328 C LEU A 23 7.049 -1.312 -2.525 1.00 0.00 C ATOM 329 O LEU A 23 6.851 -1.125 -1.322 1.00 0.00 O ATOM 330 CB LEU A 23 4.924 -2.151 -3.653 1.00 0.00 C ATOM 331 CG LEU A 23 4.689 -1.474 -5.029 1.00 0.00 C ATOM 332 CD1 LEU A 23 5.271 -0.081 -5.109 1.00 0.00 C ATOM 333 CD2 LEU A 23 5.223 -2.343 -6.157 1.00 0.00 C ATOM 0 H LEU A 23 5.811 -3.519 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 23 6.928 -2.680 -4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.357 -3.082 -3.637 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.498 -1.505 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 23 3.610 -1.369 -5.141 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.074 0.339 -6.095 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.812 0.549 -4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.347 -0.126 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.047 -1.848 -7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.293 -2.499 -6.021 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.712 -3.306 -6.148 1.00 0.00 H new ATOM 345 N THR A 24 7.844 -0.565 -3.238 1.00 0.00 N ATOM 346 CA THR A 24 8.564 0.530 -2.652 1.00 0.00 C ATOM 347 C THR A 24 7.806 1.853 -2.837 1.00 0.00 C ATOM 348 O THR A 24 7.540 2.301 -3.967 1.00 0.00 O ATOM 349 CB THR A 24 9.997 0.608 -3.236 1.00 0.00 C ATOM 350 OG1 THR A 24 10.695 -0.624 -2.940 1.00 0.00 O ATOM 351 CG2 THR A 24 10.781 1.791 -2.666 1.00 0.00 C ATOM 0 H THR A 24 8.011 -0.697 -4.236 1.00 0.00 H new ATOM 0 HA THR A 24 8.647 0.354 -1.580 1.00 0.00 H new ATOM 0 HB THR A 24 9.918 0.753 -4.313 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.602 -0.583 -3.308 1.00 0.00 H new ATOM 0 HG21 THR A 24 11.780 1.809 -3.101 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.264 2.720 -2.906 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.859 1.688 -1.584 1.00 0.00 H new ATOM 359 N PHE A 25 7.489 2.468 -1.727 1.00 0.00 N ATOM 360 CA PHE A 25 6.751 3.706 -1.685 1.00 0.00 C ATOM 361 C PHE A 25 7.572 4.738 -0.950 1.00 0.00 C ATOM 362 O PHE A 25 8.314 4.396 -0.024 1.00 0.00 O ATOM 363 CB PHE A 25 5.427 3.530 -0.925 1.00 0.00 C ATOM 364 CG PHE A 25 4.475 2.511 -1.486 1.00 0.00 C ATOM 365 CD1 PHE A 25 3.594 2.851 -2.492 1.00 0.00 C ATOM 366 CD2 PHE A 25 4.448 1.220 -0.986 1.00 0.00 C ATOM 367 CE1 PHE A 25 2.705 1.923 -2.995 1.00 0.00 C ATOM 368 CE2 PHE A 25 3.563 0.288 -1.487 1.00 0.00 C ATOM 369 CZ PHE A 25 2.689 0.641 -2.493 1.00 0.00 C ATOM 0 H PHE A 25 7.743 2.114 -0.805 1.00 0.00 H new ATOM 0 HA PHE A 25 6.542 4.017 -2.709 1.00 0.00 H new ATOM 0 HB2 PHE A 25 5.656 3.256 0.105 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.919 4.494 -0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.600 3.855 -2.890 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.128 0.940 -0.195 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.021 2.203 -3.783 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.555 -0.717 -1.092 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.994 -0.086 -2.886 1.00 0.00 H new ATOM 379 N ARG A 26 7.447 5.974 -1.340 1.00 0.00 N ATOM 380 CA ARG A 26 8.126 7.057 -0.650 1.00 0.00 C ATOM 381 C ARG A 26 7.198 7.573 0.444 1.00 0.00 C ATOM 382 O ARG A 26 6.048 7.153 0.517 1.00 0.00 O ATOM 383 CB ARG A 26 8.471 8.195 -1.622 1.00 0.00 C ATOM 384 CG ARG A 26 7.254 8.764 -2.310 1.00 0.00 C ATOM 385 CD ARG A 26 7.569 9.923 -3.224 1.00 0.00 C ATOM 386 NE ARG A 26 7.986 11.129 -2.498 1.00 0.00 N ATOM 387 CZ ARG A 26 7.689 12.383 -2.880 1.00 0.00 C ATOM 388 NH1 ARG A 26 6.985 12.600 -3.989 1.00 0.00 N ATOM 389 NH2 ARG A 26 8.092 13.413 -2.148 1.00 0.00 N ATOM 0 H ARG A 26 6.880 6.268 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 26 9.059 6.691 -0.222 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.980 8.990 -1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.169 7.826 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.771 7.976 -2.888 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.538 9.090 -1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.360 9.630 -3.914 1.00 0.00 H new ATOM 0 HD3 ARG A 26 6.690 10.154 -3.826 1.00 0.00 H new ATOM 0 HE ARG A 26 8.537 11.007 -1.648 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.668 11.812 -4.554 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.763 13.554 -4.274 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.628 13.254 -1.295 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.866 14.364 -2.438 1.00 0.00 H new ATOM 403 N GLU A 27 7.686 8.454 1.279 1.00 0.00 N ATOM 404 CA GLU A 27 6.883 9.042 2.331 1.00 0.00 C ATOM 405 C GLU A 27 5.936 10.079 1.740 1.00 0.00 C ATOM 406 O GLU A 27 6.368 10.947 0.970 1.00 0.00 O ATOM 407 CB GLU A 27 7.799 9.717 3.330 1.00 0.00 C ATOM 408 CG GLU A 27 7.104 10.331 4.526 1.00 0.00 C ATOM 409 CD GLU A 27 8.068 11.059 5.413 1.00 0.00 C ATOM 410 OE1 GLU A 27 8.836 10.409 6.129 1.00 0.00 O ATOM 411 OE2 GLU A 27 8.090 12.314 5.403 1.00 0.00 O ATOM 0 H GLU A 27 8.650 8.787 1.253 1.00 0.00 H new ATOM 0 HA GLU A 27 6.301 8.263 2.823 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.524 8.985 3.687 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.360 10.497 2.816 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.332 11.020 4.184 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.603 9.549 5.097 1.00 0.00 H new ATOM 418 N GLY A 28 4.671 9.980 2.081 1.00 0.00 N ATOM 419 CA GLY A 28 3.701 10.947 1.632 1.00 0.00 C ATOM 420 C GLY A 28 3.253 10.709 0.212 1.00 0.00 C ATOM 421 O GLY A 28 3.065 11.651 -0.548 1.00 0.00 O ATOM 0 H GLY A 28 4.292 9.238 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.834 10.918 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.128 11.947 1.711 1.00 0.00 H new ATOM 425 N GLU A 29 3.084 9.464 -0.151 1.00 0.00 N ATOM 426 CA GLU A 29 2.653 9.122 -1.483 1.00 0.00 C ATOM 427 C GLU A 29 1.314 8.403 -1.410 1.00 0.00 C ATOM 428 O GLU A 29 0.974 7.816 -0.370 1.00 0.00 O ATOM 429 CB GLU A 29 3.741 8.307 -2.201 1.00 0.00 C ATOM 430 CG GLU A 29 3.436 7.927 -3.646 1.00 0.00 C ATOM 431 CD GLU A 29 4.671 7.509 -4.409 1.00 0.00 C ATOM 432 OE1 GLU A 29 5.413 6.613 -3.948 1.00 0.00 O ATOM 433 OE2 GLU A 29 4.937 8.093 -5.495 1.00 0.00 O ATOM 0 H GLU A 29 3.240 8.664 0.462 1.00 0.00 H new ATOM 0 HA GLU A 29 2.504 10.023 -2.078 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.669 8.879 -2.183 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.919 7.393 -1.634 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.712 7.112 -3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.971 8.774 -4.150 1.00 0.00 H new ATOM 440 N ILE A 30 0.558 8.477 -2.483 1.00 0.00 N ATOM 441 CA ILE A 30 -0.780 7.937 -2.530 1.00 0.00 C ATOM 442 C ILE A 30 -0.758 6.544 -3.145 1.00 0.00 C ATOM 443 O ILE A 30 -0.193 6.334 -4.224 1.00 0.00 O ATOM 444 CB ILE A 30 -1.735 8.869 -3.340 1.00 0.00 C ATOM 445 CG1 ILE A 30 -1.711 10.308 -2.772 1.00 0.00 C ATOM 446 CG2 ILE A 30 -3.167 8.323 -3.360 1.00 0.00 C ATOM 447 CD1 ILE A 30 -2.136 10.428 -1.315 1.00 0.00 C ATOM 0 H ILE A 30 0.858 8.917 -3.353 1.00 0.00 H new ATOM 0 HA ILE A 30 -1.158 7.872 -1.510 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.373 8.896 -4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.702 10.707 -2.875 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.365 10.934 -3.379 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.805 8.996 -3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.174 7.336 -3.823 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.542 8.248 -2.339 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.087 11.472 -1.007 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.157 10.064 -1.203 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.468 9.834 -0.691 1.00 0.00 H new ATOM 459 N ILE A 31 -1.359 5.618 -2.454 1.00 0.00 N ATOM 460 CA ILE A 31 -1.405 4.239 -2.860 1.00 0.00 C ATOM 461 C ILE A 31 -2.832 3.888 -3.218 1.00 0.00 C ATOM 462 O ILE A 31 -3.756 4.245 -2.470 1.00 0.00 O ATOM 463 CB ILE A 31 -1.006 3.309 -1.680 1.00 0.00 C ATOM 464 CG1 ILE A 31 0.335 3.716 -1.066 1.00 0.00 C ATOM 465 CG2 ILE A 31 -0.962 1.850 -2.131 1.00 0.00 C ATOM 466 CD1 ILE A 31 0.723 2.878 0.138 1.00 0.00 C ATOM 0 H ILE A 31 -1.841 5.803 -1.574 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.722 4.105 -3.699 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.770 3.416 -0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.114 3.633 -1.824 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.288 4.764 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.681 1.217 -1.289 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.945 1.552 -2.496 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.229 1.738 -2.930 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.683 3.219 0.524 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.037 2.980 0.913 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.802 1.832 -0.157 1.00 0.00 H new ATOM 478 N HIS A 32 -3.029 3.210 -4.328 1.00 0.00 N ATOM 479 CA HIS A 32 -4.335 2.698 -4.632 1.00 0.00 C ATOM 480 C HIS A 32 -4.408 1.313 -4.030 1.00 0.00 C ATOM 481 O HIS A 32 -3.703 0.396 -4.469 1.00 0.00 O ATOM 482 CB HIS A 32 -4.626 2.660 -6.150 1.00 0.00 C ATOM 483 CG HIS A 32 -6.021 2.167 -6.478 1.00 0.00 C ATOM 484 ND1 HIS A 32 -6.296 1.134 -7.351 1.00 0.00 N ATOM 485 CD2 HIS A 32 -7.227 2.591 -6.015 1.00 0.00 C ATOM 486 CE1 HIS A 32 -7.619 0.962 -7.385 1.00 0.00 C ATOM 487 NE2 HIS A 32 -8.235 1.825 -6.591 1.00 0.00 N ATOM 0 H HIS A 32 -2.310 3.006 -5.022 1.00 0.00 H new ATOM 0 HA HIS A 32 -5.095 3.357 -4.212 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -4.494 3.660 -6.564 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -3.895 2.014 -6.637 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.378 3.396 -5.311 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.122 0.216 -7.982 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.239 1.910 -6.435 1.00 0.00 H new ATOM 495 N LEU A 33 -5.200 1.189 -3.008 1.00 0.00 N ATOM 496 CA LEU A 33 -5.337 -0.034 -2.271 1.00 0.00 C ATOM 497 C LEU A 33 -6.154 -1.007 -3.101 1.00 0.00 C ATOM 498 O LEU A 33 -7.270 -0.697 -3.537 1.00 0.00 O ATOM 499 CB LEU A 33 -5.986 0.279 -0.894 1.00 0.00 C ATOM 500 CG LEU A 33 -6.123 -0.844 0.173 1.00 0.00 C ATOM 501 CD1 LEU A 33 -6.559 -0.234 1.487 1.00 0.00 C ATOM 502 CD2 LEU A 33 -7.146 -1.892 -0.222 1.00 0.00 C ATOM 0 H LEU A 33 -5.781 1.949 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.370 -0.498 -2.075 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -5.413 1.088 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.986 0.667 -1.087 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.150 -1.327 0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.656 -1.018 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -5.816 0.492 1.815 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.520 0.264 1.356 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.205 -2.654 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -8.121 -1.421 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.848 -2.355 -1.163 1.00 0.00 H new ATOM 514 N ILE A 34 -5.581 -2.151 -3.340 1.00 0.00 N ATOM 515 CA ILE A 34 -6.214 -3.176 -4.133 1.00 0.00 C ATOM 516 C ILE A 34 -6.891 -4.180 -3.213 1.00 0.00 C ATOM 517 O ILE A 34 -8.021 -4.608 -3.452 1.00 0.00 O ATOM 518 CB ILE A 34 -5.169 -3.924 -5.023 1.00 0.00 C ATOM 519 CG1 ILE A 34 -4.345 -2.934 -5.868 1.00 0.00 C ATOM 520 CG2 ILE A 34 -5.845 -4.962 -5.927 1.00 0.00 C ATOM 521 CD1 ILE A 34 -5.165 -2.063 -6.797 1.00 0.00 C ATOM 0 H ILE A 34 -4.657 -2.405 -2.991 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.949 -2.701 -4.783 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.490 -4.449 -4.351 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.775 -2.291 -5.197 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.623 -3.496 -6.461 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.090 -5.464 -6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.364 -5.697 -5.312 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.562 -4.464 -6.580 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.503 -1.398 -7.351 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.715 -2.693 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.869 -1.470 -6.213 1.00 0.00 H new ATOM 533 N SER A 35 -6.203 -4.564 -2.154 1.00 0.00 N ATOM 534 CA SER A 35 -6.721 -5.557 -1.235 1.00 0.00 C ATOM 535 C SER A 35 -6.082 -5.422 0.143 1.00 0.00 C ATOM 536 O SER A 35 -4.872 -5.207 0.249 1.00 0.00 O ATOM 537 CB SER A 35 -6.443 -6.971 -1.787 1.00 0.00 C ATOM 538 OG SER A 35 -7.053 -7.154 -3.058 1.00 0.00 O ATOM 0 H SER A 35 -5.282 -4.201 -1.910 1.00 0.00 H new ATOM 0 HA SER A 35 -7.795 -5.397 -1.136 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.367 -7.127 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.820 -7.718 -1.088 1.00 0.00 H new ATOM 0 HG SER A 35 -6.860 -8.057 -3.386 1.00 0.00 H new ATOM 544 N LYS A 36 -6.907 -5.491 1.186 1.00 0.00 N ATOM 545 CA LYS A 36 -6.422 -5.574 2.551 1.00 0.00 C ATOM 546 C LYS A 36 -6.148 -7.033 2.879 1.00 0.00 C ATOM 547 O LYS A 36 -5.325 -7.361 3.733 1.00 0.00 O ATOM 548 CB LYS A 36 -7.433 -5.008 3.562 1.00 0.00 C ATOM 549 CG LYS A 36 -7.617 -3.499 3.534 1.00 0.00 C ATOM 550 CD LYS A 36 -8.539 -3.057 4.652 1.00 0.00 C ATOM 551 CE LYS A 36 -8.732 -1.552 4.673 1.00 0.00 C ATOM 552 NZ LYS A 36 -9.681 -1.059 3.645 1.00 0.00 N ATOM 0 H LYS A 36 -7.924 -5.491 1.104 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.514 -4.976 2.627 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.400 -5.477 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.119 -5.299 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.650 -3.007 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.030 -3.195 2.572 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.507 -3.544 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.130 -3.383 5.608 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.090 -1.254 5.658 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.766 -1.068 4.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.675 -0.019 3.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.395 -1.414 2.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.639 -1.398 3.866 1.00 0.00 H new ATOM 566 N GLU A 37 -6.863 -7.905 2.203 1.00 0.00 N ATOM 567 CA GLU A 37 -6.672 -9.314 2.348 1.00 0.00 C ATOM 568 C GLU A 37 -5.742 -9.814 1.268 1.00 0.00 C ATOM 569 O GLU A 37 -6.127 -9.941 0.110 1.00 0.00 O ATOM 570 CB GLU A 37 -7.996 -10.103 2.310 1.00 0.00 C ATOM 571 CG GLU A 37 -8.836 -10.073 3.590 1.00 0.00 C ATOM 572 CD GLU A 37 -9.497 -8.747 3.913 1.00 0.00 C ATOM 573 OE1 GLU A 37 -8.866 -7.899 4.572 1.00 0.00 O ATOM 574 OE2 GLU A 37 -10.708 -8.568 3.581 1.00 0.00 O ATOM 0 H GLU A 37 -7.592 -7.647 1.538 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.232 -9.481 3.331 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.603 -9.715 1.492 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -7.769 -11.142 2.073 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.612 -10.835 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.198 -10.353 4.428 1.00 0.00 H new ATOM 581 N THR A 38 -4.515 -10.051 1.634 1.00 0.00 N ATOM 582 CA THR A 38 -3.522 -10.568 0.706 1.00 0.00 C ATOM 583 C THR A 38 -3.188 -12.015 1.053 1.00 0.00 C ATOM 584 O THR A 38 -2.402 -12.682 0.374 1.00 0.00 O ATOM 585 CB THR A 38 -2.244 -9.720 0.788 1.00 0.00 C ATOM 586 OG1 THR A 38 -1.840 -9.610 2.167 1.00 0.00 O ATOM 587 CG2 THR A 38 -2.483 -8.334 0.216 1.00 0.00 C ATOM 0 H THR A 38 -4.165 -9.895 2.579 1.00 0.00 H new ATOM 0 HA THR A 38 -3.927 -10.523 -0.305 1.00 0.00 H new ATOM 0 HB THR A 38 -1.460 -10.203 0.205 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.137 -8.748 2.527 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.566 -7.749 0.284 1.00 0.00 H new ATOM 0 HG22 THR A 38 -2.784 -8.418 -0.828 1.00 0.00 H new ATOM 0 HG23 THR A 38 -3.272 -7.838 0.782 1.00 0.00 H new ATOM 595 N GLY A 39 -3.824 -12.488 2.095 1.00 0.00 N ATOM 596 CA GLY A 39 -3.547 -13.777 2.646 1.00 0.00 C ATOM 597 C GLY A 39 -3.329 -13.607 4.118 1.00 0.00 C ATOM 598 O GLY A 39 -3.816 -14.387 4.940 1.00 0.00 O ATOM 0 H GLY A 39 -4.557 -11.977 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.376 -14.459 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.665 -14.212 2.177 1.00 0.00 H new ATOM 602 N GLU A 40 -2.625 -12.556 4.442 1.00 0.00 N ATOM 603 CA GLU A 40 -2.390 -12.163 5.800 1.00 0.00 C ATOM 604 C GLU A 40 -3.041 -10.836 6.061 1.00 0.00 C ATOM 605 O GLU A 40 -3.455 -10.134 5.130 1.00 0.00 O ATOM 606 CB GLU A 40 -0.902 -12.007 6.098 1.00 0.00 C ATOM 607 CG GLU A 40 -0.097 -13.276 6.100 1.00 0.00 C ATOM 608 CD GLU A 40 1.331 -13.008 6.482 1.00 0.00 C ATOM 609 OE1 GLU A 40 1.610 -12.802 7.688 1.00 0.00 O ATOM 610 OE2 GLU A 40 2.203 -12.982 5.596 1.00 0.00 O ATOM 0 H GLU A 40 -2.192 -11.939 3.755 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.805 -12.945 6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.473 -11.328 5.361 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.794 -11.530 7.072 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.536 -13.988 6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -0.133 -13.735 5.112 1.00 0.00 H new ATOM 617 N ALA A 41 -3.135 -10.512 7.310 1.00 0.00 N ATOM 618 CA ALA A 41 -3.557 -9.226 7.740 1.00 0.00 C ATOM 619 C ALA A 41 -2.302 -8.463 8.089 1.00 0.00 C ATOM 620 O ALA A 41 -1.293 -9.077 8.486 1.00 0.00 O ATOM 621 CB ALA A 41 -4.463 -9.342 8.944 1.00 0.00 C ATOM 0 H ALA A 41 -2.915 -11.151 8.074 1.00 0.00 H new ATOM 0 HA ALA A 41 -4.124 -8.715 6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.777 -8.347 9.260 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.341 -9.934 8.683 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.926 -9.829 9.758 1.00 0.00 H new ATOM 627 N GLY A 42 -2.322 -7.174 7.914 1.00 0.00 N ATOM 628 CA GLY A 42 -1.143 -6.388 8.162 1.00 0.00 C ATOM 629 C GLY A 42 -0.439 -6.058 6.876 1.00 0.00 C ATOM 630 O GLY A 42 0.259 -5.059 6.783 1.00 0.00 O ATOM 0 H GLY A 42 -3.136 -6.644 7.602 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.416 -5.468 8.678 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.468 -6.935 8.821 1.00 0.00 H new ATOM 634 N TRP A 43 -0.635 -6.898 5.883 1.00 0.00 N ATOM 635 CA TRP A 43 -0.047 -6.721 4.583 1.00 0.00 C ATOM 636 C TRP A 43 -1.129 -6.401 3.590 1.00 0.00 C ATOM 637 O TRP A 43 -2.035 -7.207 3.364 1.00 0.00 O ATOM 638 CB TRP A 43 0.712 -7.977 4.136 1.00 0.00 C ATOM 639 CG TRP A 43 1.941 -8.272 4.941 1.00 0.00 C ATOM 640 CD1 TRP A 43 2.031 -9.057 6.051 1.00 0.00 C ATOM 641 CD2 TRP A 43 3.261 -7.785 4.682 1.00 0.00 C ATOM 642 NE1 TRP A 43 3.328 -9.086 6.499 1.00 0.00 N ATOM 643 CE2 TRP A 43 4.103 -8.313 5.674 1.00 0.00 C ATOM 644 CE3 TRP A 43 3.809 -6.954 3.702 1.00 0.00 C ATOM 645 CZ2 TRP A 43 5.467 -8.034 5.719 1.00 0.00 C ATOM 646 CZ3 TRP A 43 5.159 -6.676 3.743 1.00 0.00 C ATOM 647 CH2 TRP A 43 5.976 -7.216 4.745 1.00 0.00 C ATOM 0 H TRP A 43 -1.216 -7.733 5.962 1.00 0.00 H new ATOM 0 HA TRP A 43 0.668 -5.900 4.637 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.040 -8.833 4.193 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.995 -7.863 3.090 1.00 0.00 H new ATOM 0 HD1 TRP A 43 1.204 -9.579 6.510 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.661 -9.600 7.314 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.186 -6.536 2.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 6.099 -8.447 6.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.593 -6.033 2.992 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.030 -6.982 4.750 1.00 0.00 H new ATOM 658 N TRP A 44 -1.055 -5.245 3.029 1.00 0.00 N ATOM 659 CA TRP A 44 -2.015 -4.803 2.062 1.00 0.00 C ATOM 660 C TRP A 44 -1.381 -4.774 0.700 1.00 0.00 C ATOM 661 O TRP A 44 -0.157 -4.709 0.583 1.00 0.00 O ATOM 662 CB TRP A 44 -2.530 -3.403 2.402 1.00 0.00 C ATOM 663 CG TRP A 44 -3.384 -3.315 3.626 1.00 0.00 C ATOM 664 CD1 TRP A 44 -3.791 -4.335 4.435 1.00 0.00 C ATOM 665 CD2 TRP A 44 -3.959 -2.128 4.163 1.00 0.00 C ATOM 666 NE1 TRP A 44 -4.592 -3.852 5.430 1.00 0.00 N ATOM 667 CE2 TRP A 44 -4.705 -2.499 5.291 1.00 0.00 C ATOM 668 CE3 TRP A 44 -3.913 -0.781 3.799 1.00 0.00 C ATOM 669 CZ2 TRP A 44 -5.404 -1.579 6.052 1.00 0.00 C ATOM 670 CZ3 TRP A 44 -4.608 0.134 4.557 1.00 0.00 C ATOM 671 CH2 TRP A 44 -5.343 -0.271 5.672 1.00 0.00 C ATOM 0 H TRP A 44 -0.319 -4.567 3.227 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.854 -5.498 2.072 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.674 -2.740 2.528 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -3.101 -3.028 1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.520 -5.373 4.307 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.034 -4.412 6.159 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -3.343 -0.463 2.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.977 -1.885 6.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -4.584 1.179 4.285 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.877 0.470 6.248 1.00 0.00 H new ATOM 682 N LYS A 45 -2.192 -4.845 -0.314 1.00 0.00 N ATOM 683 CA LYS A 45 -1.718 -4.749 -1.664 1.00 0.00 C ATOM 684 C LYS A 45 -2.070 -3.390 -2.211 1.00 0.00 C ATOM 685 O LYS A 45 -3.233 -2.958 -2.126 1.00 0.00 O ATOM 686 CB LYS A 45 -2.321 -5.833 -2.575 1.00 0.00 C ATOM 687 CG LYS A 45 -1.876 -5.685 -4.035 1.00 0.00 C ATOM 688 CD LYS A 45 -2.516 -6.688 -4.977 1.00 0.00 C ATOM 689 CE LYS A 45 -2.052 -8.101 -4.718 1.00 0.00 C ATOM 690 NZ LYS A 45 -2.506 -9.010 -5.787 1.00 0.00 N ATOM 0 H LYS A 45 -3.201 -4.971 -0.229 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.638 -4.897 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.029 -6.817 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.409 -5.783 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.113 -4.678 -4.377 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.793 -5.792 -4.087 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.600 -6.640 -4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.283 -6.415 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.964 -8.124 -4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.436 -8.443 -3.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.813 -9.776 -5.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.428 -9.415 -5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.597 -8.481 -6.677 1.00 0.00 H new ATOM 704 N GLY A 46 -1.103 -2.741 -2.771 1.00 0.00 N ATOM 705 CA GLY A 46 -1.312 -1.466 -3.354 1.00 0.00 C ATOM 706 C GLY A 46 -0.618 -1.382 -4.670 1.00 0.00 C ATOM 707 O GLY A 46 0.424 -2.029 -4.865 1.00 0.00 O ATOM 0 H GLY A 46 -0.145 -3.085 -2.835 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.379 -1.289 -3.486 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.939 -0.688 -2.688 1.00 0.00 H new ATOM 711 N GLU A 47 -1.184 -0.641 -5.581 1.00 0.00 N ATOM 712 CA GLU A 47 -0.591 -0.478 -6.876 1.00 0.00 C ATOM 713 C GLU A 47 0.042 0.894 -6.986 1.00 0.00 C ATOM 714 O GLU A 47 -0.540 1.899 -6.550 1.00 0.00 O ATOM 715 CB GLU A 47 -1.616 -0.668 -7.998 1.00 0.00 C ATOM 716 CG GLU A 47 -0.996 -0.611 -9.392 1.00 0.00 C ATOM 717 CD GLU A 47 -2.008 -0.631 -10.488 1.00 0.00 C ATOM 718 OE1 GLU A 47 -2.530 0.450 -10.840 1.00 0.00 O ATOM 719 OE2 GLU A 47 -2.312 -1.700 -11.016 1.00 0.00 O ATOM 0 H GLU A 47 -2.061 -0.138 -5.448 1.00 0.00 H new ATOM 0 HA GLU A 47 0.174 -1.246 -6.989 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -2.114 -1.629 -7.868 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.382 0.103 -7.916 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.395 0.294 -9.478 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.319 -1.456 -9.516 1.00 0.00 H new ATOM 726 N LEU A 48 1.225 0.923 -7.540 1.00 0.00 N ATOM 727 CA LEU A 48 1.944 2.129 -7.795 1.00 0.00 C ATOM 728 C LEU A 48 2.719 1.924 -9.083 1.00 0.00 C ATOM 729 O LEU A 48 3.377 0.903 -9.241 1.00 0.00 O ATOM 730 CB LEU A 48 2.920 2.411 -6.659 1.00 0.00 C ATOM 731 CG LEU A 48 3.623 3.762 -6.698 1.00 0.00 C ATOM 732 CD1 LEU A 48 2.649 4.888 -6.409 1.00 0.00 C ATOM 733 CD2 LEU A 48 4.800 3.790 -5.742 1.00 0.00 C ATOM 0 H LEU A 48 1.723 0.082 -7.832 1.00 0.00 H new ATOM 0 HA LEU A 48 1.258 2.972 -7.875 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.380 2.333 -5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.679 1.629 -6.657 1.00 0.00 H new ATOM 0 HG LEU A 48 4.013 3.912 -7.705 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.175 5.842 -6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.856 4.884 -7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.214 4.748 -5.419 1.00 0.00 H new ATOM 0 HD21 LEU A 48 5.284 4.765 -5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.448 3.609 -4.726 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.515 3.016 -6.022 1.00 0.00 H new ATOM 745 N ASN A 49 2.573 2.849 -10.023 1.00 0.00 N ATOM 746 CA ASN A 49 3.290 2.827 -11.333 1.00 0.00 C ATOM 747 C ASN A 49 2.916 1.612 -12.169 1.00 0.00 C ATOM 748 O ASN A 49 3.631 1.239 -13.095 1.00 0.00 O ATOM 749 CB ASN A 49 4.828 2.863 -11.182 1.00 0.00 C ATOM 750 CG ASN A 49 5.342 4.008 -10.351 1.00 0.00 C ATOM 751 OD1 ASN A 49 5.716 3.720 -9.146 1.00 0.00 O flip ATOM 752 ND2 ASN A 49 5.476 5.135 -10.831 1.00 0.00 N flip ATOM 0 H ASN A 49 1.952 3.651 -9.916 1.00 0.00 H new ATOM 0 HA ASN A 49 2.968 3.736 -11.841 1.00 0.00 H new ATOM 0 HB2 ASN A 49 5.159 1.926 -10.734 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.278 2.918 -12.173 1.00 0.00 H new ATOM 0 HD21 ASN A 49 5.169 5.323 -11.785 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.894 5.880 -10.274 1.00 0.00 H new ATOM 759 N GLY A 50 1.791 1.016 -11.867 1.00 0.00 N ATOM 760 CA GLY A 50 1.354 -0.151 -12.591 1.00 0.00 C ATOM 761 C GLY A 50 1.807 -1.432 -11.939 1.00 0.00 C ATOM 762 O GLY A 50 1.486 -2.522 -12.402 1.00 0.00 O ATOM 0 H GLY A 50 1.161 1.319 -11.125 1.00 0.00 H new ATOM 0 HA2 GLY A 50 0.266 -0.146 -12.661 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.739 -0.109 -13.610 1.00 0.00 H new ATOM 766 N LYS A 51 2.570 -1.312 -10.880 1.00 0.00 N ATOM 767 CA LYS A 51 3.039 -2.465 -10.157 1.00 0.00 C ATOM 768 C LYS A 51 2.225 -2.629 -8.915 1.00 0.00 C ATOM 769 O LYS A 51 1.990 -1.659 -8.195 1.00 0.00 O ATOM 770 CB LYS A 51 4.524 -2.367 -9.759 1.00 0.00 C ATOM 771 CG LYS A 51 5.545 -2.382 -10.890 1.00 0.00 C ATOM 772 CD LYS A 51 5.553 -1.085 -11.694 1.00 0.00 C ATOM 773 CE LYS A 51 6.604 -1.105 -12.791 1.00 0.00 C ATOM 774 NZ LYS A 51 6.401 -2.215 -13.743 1.00 0.00 N ATOM 0 H LYS A 51 2.881 -0.419 -10.498 1.00 0.00 H new ATOM 0 HA LYS A 51 2.933 -3.321 -10.823 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.662 -1.448 -9.190 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.750 -3.195 -9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.538 -2.553 -10.475 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.330 -3.217 -11.557 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.570 -0.926 -12.136 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.742 -0.245 -11.026 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.581 -0.158 -13.330 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.593 -1.191 -12.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.019 -2.082 -14.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 6.632 -3.117 -13.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.408 -2.229 -14.053 1.00 0.00 H new ATOM 788 N GLU A 52 1.800 -3.816 -8.662 1.00 0.00 N ATOM 789 CA GLU A 52 1.045 -4.094 -7.477 1.00 0.00 C ATOM 790 C GLU A 52 1.857 -4.969 -6.562 1.00 0.00 C ATOM 791 O GLU A 52 2.282 -6.067 -6.938 1.00 0.00 O ATOM 792 CB GLU A 52 -0.341 -4.709 -7.774 1.00 0.00 C ATOM 793 CG GLU A 52 -0.322 -5.953 -8.651 1.00 0.00 C ATOM 794 CD GLU A 52 -1.670 -6.628 -8.731 1.00 0.00 C ATOM 795 OE1 GLU A 52 -2.562 -6.118 -9.417 1.00 0.00 O ATOM 796 OE2 GLU A 52 -1.855 -7.702 -8.087 1.00 0.00 O ATOM 0 H GLU A 52 1.961 -4.624 -9.264 1.00 0.00 H new ATOM 0 HA GLU A 52 0.840 -3.146 -6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -0.821 -4.958 -6.828 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -0.961 -3.953 -8.256 1.00 0.00 H new ATOM 0 HG2 GLU A 52 0.004 -5.680 -9.655 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.411 -6.658 -8.259 1.00 0.00 H new ATOM 803 N GLY A 53 2.100 -4.491 -5.393 1.00 0.00 N ATOM 804 CA GLY A 53 2.876 -5.235 -4.452 1.00 0.00 C ATOM 805 C GLY A 53 2.262 -5.169 -3.100 1.00 0.00 C ATOM 806 O GLY A 53 1.157 -4.624 -2.946 1.00 0.00 O ATOM 0 H GLY A 53 1.773 -3.584 -5.060 1.00 0.00 H new ATOM 0 HA2 GLY A 53 2.950 -6.274 -4.774 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.891 -4.840 -4.416 1.00 0.00 H new ATOM 810 N VAL A 54 2.952 -5.671 -2.121 1.00 0.00 N ATOM 811 CA VAL A 54 2.433 -5.685 -0.781 1.00 0.00 C ATOM 812 C VAL A 54 3.260 -4.807 0.124 1.00 0.00 C ATOM 813 O VAL A 54 4.460 -4.573 -0.124 1.00 0.00 O ATOM 814 CB VAL A 54 2.321 -7.120 -0.185 1.00 0.00 C ATOM 815 CG1 VAL A 54 1.342 -7.965 -0.989 1.00 0.00 C ATOM 816 CG2 VAL A 54 3.686 -7.807 -0.113 1.00 0.00 C ATOM 0 H VAL A 54 3.881 -6.079 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 54 1.420 -5.287 -0.842 1.00 0.00 H new ATOM 0 HB VAL A 54 1.942 -7.022 0.832 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.280 -8.963 -0.554 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.357 -7.499 -0.969 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.687 -8.039 -2.020 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.569 -8.806 0.308 1.00 0.00 H new ATOM 0 HG22 VAL A 54 4.109 -7.883 -1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 54 4.354 -7.223 0.520 1.00 0.00 H new ATOM 826 N PHE A 55 2.612 -4.282 1.125 1.00 0.00 N ATOM 827 CA PHE A 55 3.223 -3.406 2.075 1.00 0.00 C ATOM 828 C PHE A 55 2.487 -3.553 3.405 1.00 0.00 C ATOM 829 O PHE A 55 1.310 -3.906 3.412 1.00 0.00 O ATOM 830 CB PHE A 55 3.138 -1.943 1.569 1.00 0.00 C ATOM 831 CG PHE A 55 1.732 -1.363 1.488 1.00 0.00 C ATOM 832 CD1 PHE A 55 0.934 -1.579 0.372 1.00 0.00 C ATOM 833 CD2 PHE A 55 1.217 -0.601 2.531 1.00 0.00 C ATOM 834 CE1 PHE A 55 -0.341 -1.052 0.301 1.00 0.00 C ATOM 835 CE2 PHE A 55 -0.057 -0.074 2.463 1.00 0.00 C ATOM 836 CZ PHE A 55 -0.837 -0.301 1.347 1.00 0.00 C ATOM 0 H PHE A 55 1.623 -4.457 1.304 1.00 0.00 H new ATOM 0 HA PHE A 55 4.274 -3.662 2.206 1.00 0.00 H new ATOM 0 HB2 PHE A 55 3.736 -1.313 2.228 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.592 -1.891 0.579 1.00 0.00 H new ATOM 0 HD1 PHE A 55 1.315 -2.166 -0.450 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.822 -0.419 3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -0.950 -1.228 -0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.443 0.515 3.282 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.835 0.109 1.293 1.00 0.00 H new ATOM 846 N PRO A 56 3.152 -3.340 4.543 1.00 0.00 N ATOM 847 CA PRO A 56 2.493 -3.374 5.831 1.00 0.00 C ATOM 848 C PRO A 56 1.698 -2.094 6.065 1.00 0.00 C ATOM 849 O PRO A 56 2.211 -0.983 5.828 1.00 0.00 O ATOM 850 CB PRO A 56 3.645 -3.471 6.845 1.00 0.00 C ATOM 851 CG PRO A 56 4.879 -3.657 6.029 1.00 0.00 C ATOM 852 CD PRO A 56 4.575 -3.073 4.685 1.00 0.00 C ATOM 0 HA PRO A 56 1.787 -4.201 5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 56 3.709 -2.569 7.454 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.497 -4.307 7.529 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.731 -3.156 6.489 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.137 -4.713 5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.794 -2.006 4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 56 5.158 -3.546 3.895 1.00 0.00 H new ATOM 860 N ASP A 57 0.475 -2.234 6.571 1.00 0.00 N ATOM 861 CA ASP A 57 -0.413 -1.075 6.820 1.00 0.00 C ATOM 862 C ASP A 57 0.159 -0.156 7.889 1.00 0.00 C ATOM 863 O ASP A 57 -0.247 0.980 8.016 1.00 0.00 O ATOM 864 CB ASP A 57 -1.849 -1.491 7.207 1.00 0.00 C ATOM 865 CG ASP A 57 -1.992 -2.062 8.608 1.00 0.00 C ATOM 866 OD1 ASP A 57 -1.840 -3.287 8.782 1.00 0.00 O ATOM 867 OD2 ASP A 57 -2.303 -1.295 9.554 1.00 0.00 O ATOM 0 H ASP A 57 0.066 -3.134 6.820 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.468 -0.536 5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.501 -0.622 7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.203 -2.232 6.490 1.00 0.00 H new ATOM 872 N ASN A 58 1.142 -0.655 8.625 1.00 0.00 N ATOM 873 CA ASN A 58 1.819 0.120 9.673 1.00 0.00 C ATOM 874 C ASN A 58 2.554 1.330 9.088 1.00 0.00 C ATOM 875 O ASN A 58 2.868 2.281 9.803 1.00 0.00 O ATOM 876 CB ASN A 58 2.841 -0.737 10.457 1.00 0.00 C ATOM 877 CG ASN A 58 2.242 -1.934 11.170 1.00 0.00 C ATOM 878 OD1 ASN A 58 1.740 -1.817 12.285 1.00 0.00 O ATOM 879 ND2 ASN A 58 2.369 -3.114 10.584 1.00 0.00 N ATOM 0 H ASN A 58 1.497 -1.605 8.518 1.00 0.00 H new ATOM 0 HA ASN A 58 1.035 0.456 10.352 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.608 -1.088 9.766 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.339 -0.104 11.192 1.00 0.00 H new ATOM 0 HD21 ASN A 58 2.046 -3.957 11.059 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.790 -3.181 9.657 1.00 0.00 H new ATOM 886 N PHE A 59 2.829 1.292 7.795 1.00 0.00 N ATOM 887 CA PHE A 59 3.568 2.362 7.144 1.00 0.00 C ATOM 888 C PHE A 59 2.648 3.345 6.422 1.00 0.00 C ATOM 889 O PHE A 59 3.121 4.319 5.833 1.00 0.00 O ATOM 890 CB PHE A 59 4.608 1.796 6.155 1.00 0.00 C ATOM 891 CG PHE A 59 5.764 1.064 6.800 1.00 0.00 C ATOM 892 CD1 PHE A 59 5.610 -0.222 7.287 1.00 0.00 C ATOM 893 CD2 PHE A 59 7.008 1.666 6.905 1.00 0.00 C ATOM 894 CE1 PHE A 59 6.669 -0.890 7.869 1.00 0.00 C ATOM 895 CE2 PHE A 59 8.071 1.004 7.486 1.00 0.00 C ATOM 896 CZ PHE A 59 7.901 -0.276 7.970 1.00 0.00 C ATOM 0 H PHE A 59 2.552 0.531 7.175 1.00 0.00 H new ATOM 0 HA PHE A 59 4.085 2.907 7.934 1.00 0.00 H new ATOM 0 HB2 PHE A 59 4.103 1.116 5.469 1.00 0.00 H new ATOM 0 HB3 PHE A 59 5.004 2.617 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 59 4.649 -0.709 7.211 1.00 0.00 H new ATOM 0 HD2 PHE A 59 7.148 2.668 6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 59 6.533 -1.893 8.245 1.00 0.00 H new ATOM 0 HE2 PHE A 59 9.034 1.488 7.561 1.00 0.00 H new ATOM 0 HZ PHE A 59 8.730 -0.797 8.427 1.00 0.00 H new ATOM 906 N ALA A 60 1.348 3.131 6.484 1.00 0.00 N ATOM 907 CA ALA A 60 0.427 3.975 5.745 1.00 0.00 C ATOM 908 C ALA A 60 -0.867 4.198 6.507 1.00 0.00 C ATOM 909 O ALA A 60 -1.130 3.551 7.511 1.00 0.00 O ATOM 910 CB ALA A 60 0.134 3.354 4.381 1.00 0.00 C ATOM 0 H ALA A 60 0.909 2.390 7.031 1.00 0.00 H new ATOM 0 HA ALA A 60 0.900 4.947 5.609 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -0.558 3.992 3.832 1.00 0.00 H new ATOM 0 HB2 ALA A 60 1.063 3.257 3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.312 2.369 4.518 1.00 0.00 H new ATOM 916 N VAL A 61 -1.648 5.131 6.043 1.00 0.00 N ATOM 917 CA VAL A 61 -2.957 5.392 6.592 1.00 0.00 C ATOM 918 C VAL A 61 -3.934 5.506 5.432 1.00 0.00 C ATOM 919 O VAL A 61 -3.585 6.062 4.377 1.00 0.00 O ATOM 920 CB VAL A 61 -2.984 6.688 7.472 1.00 0.00 C ATOM 921 CG1 VAL A 61 -2.641 7.939 6.669 1.00 0.00 C ATOM 922 CG2 VAL A 61 -4.327 6.848 8.172 1.00 0.00 C ATOM 0 H VAL A 61 -1.396 5.741 5.265 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.238 4.572 7.253 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.211 6.570 8.231 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.673 8.811 7.322 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.641 7.838 6.247 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.364 8.063 5.863 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -4.317 7.756 8.776 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.120 6.916 7.427 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.507 5.987 8.815 1.00 0.00 H new ATOM 932 N GLN A 62 -5.106 4.952 5.577 1.00 0.00 N ATOM 933 CA GLN A 62 -6.072 5.018 4.528 1.00 0.00 C ATOM 934 C GLN A 62 -6.803 6.342 4.612 1.00 0.00 C ATOM 935 O GLN A 62 -7.296 6.718 5.668 1.00 0.00 O ATOM 936 CB GLN A 62 -7.049 3.857 4.605 1.00 0.00 C ATOM 937 CG GLN A 62 -7.927 3.749 3.384 1.00 0.00 C ATOM 938 CD GLN A 62 -8.907 2.615 3.445 1.00 0.00 C ATOM 939 OE1 GLN A 62 -8.672 1.591 4.083 1.00 0.00 O ATOM 940 NE2 GLN A 62 -9.990 2.769 2.766 1.00 0.00 N ATOM 0 H GLN A 62 -5.410 4.452 6.412 1.00 0.00 H new ATOM 0 HA GLN A 62 -5.560 4.945 3.569 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -6.493 2.928 4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -7.676 3.974 5.489 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -8.473 4.683 3.256 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -7.296 3.626 2.504 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -10.149 3.634 2.249 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -10.689 2.026 2.745 1.00 0.00 H new ATOM 949 N ILE A 63 -6.854 7.042 3.516 1.00 0.00 N ATOM 950 CA ILE A 63 -7.485 8.343 3.475 1.00 0.00 C ATOM 951 C ILE A 63 -8.873 8.250 2.850 1.00 0.00 C ATOM 952 O ILE A 63 -9.788 8.995 3.216 1.00 0.00 O ATOM 953 CB ILE A 63 -6.601 9.386 2.720 1.00 0.00 C ATOM 954 CG1 ILE A 63 -6.289 8.912 1.284 1.00 0.00 C ATOM 955 CG2 ILE A 63 -5.314 9.639 3.501 1.00 0.00 C ATOM 956 CD1 ILE A 63 -5.452 9.870 0.465 1.00 0.00 C ATOM 0 H ILE A 63 -6.463 6.735 2.625 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.594 8.691 4.502 1.00 0.00 H new ATOM 0 HB ILE A 63 -7.155 10.322 2.645 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -5.771 7.954 1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -7.230 8.737 0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.702 10.367 2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -5.559 10.025 4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.760 8.706 3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -5.286 9.451 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -5.974 10.823 0.374 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.493 10.028 0.958 1.00 0.00 H new ATOM 968 N SER A 64 -9.031 7.322 1.951 1.00 0.00 N ATOM 969 CA SER A 64 -10.259 7.102 1.282 1.00 0.00 C ATOM 970 C SER A 64 -10.561 5.629 1.363 1.00 0.00 C ATOM 971 O SER A 64 -11.540 5.230 2.044 1.00 0.00 O ATOM 972 CB SER A 64 -10.141 7.559 -0.167 1.00 0.00 C ATOM 973 OG SER A 64 -9.816 8.947 -0.243 1.00 0.00 O ATOM 974 OXT SER A 64 -9.754 4.852 0.862 1.00 0.00 O ATOM 0 H SER A 64 -8.286 6.688 1.663 1.00 0.00 H new ATOM 0 HA SER A 64 -11.067 7.670 1.743 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.374 6.974 -0.675 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.080 7.373 -0.688 1.00 0.00 H new ATOM 0 HG SER A 64 -9.744 9.215 -1.183 1.00 0.00 H new