USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 458 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 38 CYS SG : rot -136:sc= 0.0771 USER MOD Set 1.2: A 39 HIS : no HE2:sc= 1.11 K(o=1.2,f=-5.6!) USER MOD Single : A 10 MET CE :methyl -158:sc= -0.224 (180deg=-1.34!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.64! K(o=-2.6!,f=-1.3) USER MOD Single : A 13 TYR OH : rot 20:sc= 0.533 USER MOD Single : A 17 LYS NZ :NH3+ -111:sc= 0.773 (180deg=0.00315) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.91! K(o=-1.9!,f=-0.033) USER MOD Single : A 40 THR OG1 : rot 79:sc= 1.23 USER MOD Single : A 41 GLN : amide:sc= 1.86 K(o=1.9,f=-7.3!) USER MOD Single : A 43 LYS NZ :NH3+ 159:sc= -0.0617 (180deg=-0.4) USER MOD Single : A 44 MET CE :methyl -106:sc= -2.13! (180deg=-5.11!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.0471 X(o=-0.047,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.281 1.574 -2.378 1.00 25.34 N ATOM 124 CA TRP A 9 -9.275 1.497 -1.323 1.00 13.11 C ATOM 125 C TRP A 9 -9.542 0.321 -0.388 1.00 20.35 C ATOM 126 O TRP A 9 -8.690 -0.549 -0.221 1.00 22.34 O ATOM 127 CB TRP A 9 -9.232 2.815 -0.537 1.00 11.14 C ATOM 128 CG TRP A 9 -8.513 2.720 0.780 1.00 45.13 C ATOM 129 CD1 TRP A 9 -8.996 3.105 1.999 1.00 70.01 C ATOM 130 CD2 TRP A 9 -7.199 2.197 1.018 1.00 34.05 C ATOM 131 NE1 TRP A 9 -8.060 2.863 2.975 1.00 25.35 N ATOM 132 CE2 TRP A 9 -6.952 2.302 2.400 1.00 61.43 C ATOM 133 CE3 TRP A 9 -6.206 1.648 0.200 1.00 41.22 C ATOM 134 CZ2 TRP A 9 -5.758 1.883 2.978 1.00 75.04 C ATOM 135 CZ3 TRP A 9 -5.023 1.231 0.777 1.00 20.44 C ATOM 136 CH2 TRP A 9 -4.808 1.350 2.155 1.00 35.45 C ATOM 0 HA TRP A 9 -8.304 1.334 -1.790 1.00 13.11 H new ATOM 0 HB2 TRP A 9 -8.747 3.575 -1.149 1.00 11.14 H new ATOM 0 HB3 TRP A 9 -10.253 3.153 -0.358 1.00 11.14 H new ATOM 0 HD1 TRP A 9 -9.971 3.537 2.170 1.00 70.01 H new ATOM 0 HE1 TRP A 9 -8.173 3.068 3.968 1.00 25.35 H new ATOM 0 HE3 TRP A 9 -6.362 1.552 -0.864 1.00 41.22 H new ATOM 0 HZ2 TRP A 9 -5.588 1.976 4.041 1.00 75.04 H new ATOM 0 HZ3 TRP A 9 -4.250 0.806 0.154 1.00 20.44 H new ATOM 0 HH2 TRP A 9 -3.872 1.013 2.576 1.00 35.45 H new ATOM 147 N MET A 10 -10.726 0.293 0.205 1.00 5.00 N ATOM 148 CA MET A 10 -11.095 -0.777 1.121 1.00 64.53 C ATOM 149 C MET A 10 -11.012 -2.133 0.433 1.00 33.50 C ATOM 150 O MET A 10 -10.636 -3.130 1.050 1.00 0.12 O ATOM 151 CB MET A 10 -12.506 -0.556 1.662 1.00 1.14 C ATOM 152 CG MET A 10 -12.925 -1.579 2.704 1.00 73.20 C ATOM 153 SD MET A 10 -14.516 -1.189 3.457 1.00 22.33 S ATOM 154 CE MET A 10 -14.148 0.416 4.156 1.00 62.21 C ATOM 0 H MET A 10 -11.449 1.000 0.068 1.00 5.00 H new ATOM 0 HA MET A 10 -10.390 -0.765 1.952 1.00 64.53 H new ATOM 0 HB2 MET A 10 -12.567 0.441 2.099 1.00 1.14 H new ATOM 0 HB3 MET A 10 -13.213 -0.584 0.833 1.00 1.14 H new ATOM 0 HG2 MET A 10 -12.978 -2.564 2.240 1.00 73.20 H new ATOM 0 HG3 MET A 10 -12.163 -1.634 3.481 1.00 73.20 H new ATOM 0 HE1 MET A 10 -14.849 0.631 4.963 1.00 62.21 H new ATOM 0 HE2 MET A 10 -13.131 0.417 4.548 1.00 62.21 H new ATOM 0 HE3 MET A 10 -14.240 1.179 3.383 1.00 62.21 H new ATOM 164 N LYS A 11 -11.348 -2.160 -0.851 1.00 12.44 N ATOM 165 CA LYS A 11 -11.350 -3.398 -1.603 1.00 52.22 C ATOM 166 C LYS A 11 -9.925 -3.911 -1.814 1.00 74.04 C ATOM 167 O LYS A 11 -9.616 -5.045 -1.443 1.00 22.00 O ATOM 168 CB LYS A 11 -12.078 -3.204 -2.940 1.00 14.21 C ATOM 169 CG LYS A 11 -12.181 -4.469 -3.786 1.00 43.41 C ATOM 170 CD LYS A 11 -11.030 -4.585 -4.773 1.00 55.30 C ATOM 171 CE LYS A 11 -11.078 -3.471 -5.803 1.00 71.21 C ATOM 172 NZ LYS A 11 -9.913 -3.510 -6.723 1.00 33.20 N ATOM 0 H LYS A 11 -11.622 -1.337 -1.388 1.00 12.44 H new ATOM 0 HA LYS A 11 -11.887 -4.154 -1.030 1.00 52.22 H new ATOM 0 HB2 LYS A 11 -13.083 -2.830 -2.743 1.00 14.21 H new ATOM 0 HB3 LYS A 11 -11.559 -2.437 -3.515 1.00 14.21 H new ATOM 0 HG2 LYS A 11 -12.190 -5.342 -3.134 1.00 43.41 H new ATOM 0 HG3 LYS A 11 -13.126 -4.467 -4.329 1.00 43.41 H new ATOM 0 HD2 LYS A 11 -10.082 -4.548 -4.237 1.00 55.30 H new ATOM 0 HD3 LYS A 11 -11.074 -5.551 -5.276 1.00 55.30 H new ATOM 0 HE2 LYS A 11 -11.999 -3.552 -6.381 1.00 71.21 H new ATOM 0 HE3 LYS A 11 -11.105 -2.508 -5.294 1.00 71.21 H new ATOM 0 HZ1 LYS A 11 -9.986 -2.732 -7.409 1.00 33.20 H new ATOM 0 HZ2 LYS A 11 -9.035 -3.407 -6.176 1.00 33.20 H new ATOM 0 HZ3 LYS A 11 -9.901 -4.418 -7.229 1.00 33.20 H new ATOM 186 N ASN A 12 -9.049 -3.083 -2.395 1.00 43.30 N ATOM 187 CA ASN A 12 -7.676 -3.511 -2.641 1.00 12.20 C ATOM 188 C ASN A 12 -6.927 -3.736 -1.335 1.00 25.32 C ATOM 189 O ASN A 12 -6.072 -4.612 -1.260 1.00 35.44 O ATOM 190 CB ASN A 12 -6.904 -2.517 -3.519 1.00 3.30 C ATOM 191 CG ASN A 12 -6.562 -1.209 -2.823 1.00 11.20 C ATOM 192 OD1 ASN A 12 -5.602 -1.125 -2.056 1.00 74.52 O ATOM 193 ND2 ASN A 12 -7.301 -0.167 -3.140 1.00 75.23 N ATOM 0 H ASN A 12 -9.264 -2.133 -2.697 1.00 43.30 H new ATOM 0 HA ASN A 12 -7.740 -4.455 -3.182 1.00 12.20 H new ATOM 0 HB2 ASN A 12 -5.981 -2.988 -3.857 1.00 3.30 H new ATOM 0 HB3 ASN A 12 -7.495 -2.299 -4.408 1.00 3.30 H new ATOM 0 HD21 ASN A 12 -7.086 0.749 -2.747 1.00 75.23 H new ATOM 0 HD22 ASN A 12 -8.089 -0.276 -3.779 1.00 75.23 H new ATOM 200 N TYR A 13 -7.253 -2.960 -0.306 1.00 35.43 N ATOM 201 CA TYR A 13 -6.574 -3.090 0.977 1.00 54.14 C ATOM 202 C TYR A 13 -6.835 -4.461 1.587 1.00 14.41 C ATOM 203 O TYR A 13 -5.907 -5.122 2.048 1.00 65.31 O ATOM 204 CB TYR A 13 -7.005 -1.984 1.946 1.00 12.44 C ATOM 205 CG TYR A 13 -6.284 -2.034 3.276 1.00 4.05 C ATOM 206 CD1 TYR A 13 -4.896 -2.016 3.334 1.00 33.20 C ATOM 207 CD2 TYR A 13 -6.990 -2.105 4.469 1.00 24.13 C ATOM 208 CE1 TYR A 13 -4.232 -2.067 4.543 1.00 12.34 C ATOM 209 CE2 TYR A 13 -6.333 -2.157 5.683 1.00 24.34 C ATOM 210 CZ TYR A 13 -4.955 -2.136 5.716 1.00 74.33 C ATOM 211 OH TYR A 13 -4.297 -2.197 6.926 1.00 50.24 O ATOM 0 H TYR A 13 -7.976 -2.241 -0.335 1.00 35.43 H new ATOM 0 HA TYR A 13 -5.504 -2.986 0.799 1.00 54.14 H new ATOM 0 HB2 TYR A 13 -6.827 -1.014 1.481 1.00 12.44 H new ATOM 0 HB3 TYR A 13 -8.078 -2.062 2.120 1.00 12.44 H new ATOM 0 HD1 TYR A 13 -4.327 -1.961 2.418 1.00 33.20 H new ATOM 0 HD2 TYR A 13 -8.070 -2.120 4.448 1.00 24.13 H new ATOM 0 HE1 TYR A 13 -3.152 -2.053 4.571 1.00 12.34 H new ATOM 0 HE2 TYR A 13 -6.897 -2.214 6.603 1.00 24.34 H new ATOM 0 HH TYR A 13 -3.378 -1.875 6.815 1.00 50.24 H new ATOM 221 N GLU A 14 -8.091 -4.892 1.566 1.00 0.44 N ATOM 222 CA GLU A 14 -8.458 -6.205 2.090 1.00 10.41 C ATOM 223 C GLU A 14 -7.709 -7.321 1.364 1.00 35.35 C ATOM 224 O GLU A 14 -7.340 -8.331 1.968 1.00 11.13 O ATOM 225 CB GLU A 14 -9.966 -6.423 1.982 1.00 5.40 C ATOM 226 CG GLU A 14 -10.748 -5.889 3.171 1.00 71.25 C ATOM 227 CD GLU A 14 -10.419 -6.626 4.457 1.00 24.55 C ATOM 228 OE1 GLU A 14 -10.370 -7.874 4.436 1.00 52.30 O ATOM 229 OE2 GLU A 14 -10.196 -5.966 5.496 1.00 22.24 O ATOM 0 H GLU A 14 -8.872 -4.353 1.193 1.00 0.44 H new ATOM 0 HA GLU A 14 -8.172 -6.235 3.142 1.00 10.41 H new ATOM 0 HB2 GLU A 14 -10.329 -5.942 1.074 1.00 5.40 H new ATOM 0 HB3 GLU A 14 -10.163 -7.490 1.878 1.00 5.40 H new ATOM 0 HG2 GLU A 14 -10.532 -4.828 3.298 1.00 71.25 H new ATOM 0 HG3 GLU A 14 -11.816 -5.975 2.969 1.00 71.25 H new ATOM 236 N GLU A 15 -7.477 -7.133 0.072 1.00 4.10 N ATOM 237 CA GLU A 15 -6.720 -8.099 -0.711 1.00 63.21 C ATOM 238 C GLU A 15 -5.233 -7.981 -0.391 1.00 70.50 C ATOM 239 O GLU A 15 -4.526 -8.981 -0.261 1.00 10.32 O ATOM 240 CB GLU A 15 -6.952 -7.874 -2.207 1.00 61.20 C ATOM 241 CG GLU A 15 -8.418 -7.911 -2.610 1.00 22.04 C ATOM 242 CD GLU A 15 -9.075 -9.243 -2.316 1.00 52.43 C ATOM 243 OE1 GLU A 15 -8.999 -10.148 -3.171 1.00 72.54 O ATOM 244 OE2 GLU A 15 -9.670 -9.394 -1.227 1.00 62.54 O ATOM 0 H GLU A 15 -7.801 -6.322 -0.455 1.00 4.10 H new ATOM 0 HA GLU A 15 -7.062 -9.101 -0.452 1.00 63.21 H new ATOM 0 HB2 GLU A 15 -6.531 -6.909 -2.490 1.00 61.20 H new ATOM 0 HB3 GLU A 15 -6.411 -8.635 -2.768 1.00 61.20 H new ATOM 0 HG2 GLU A 15 -8.955 -7.122 -2.083 1.00 22.04 H new ATOM 0 HG3 GLU A 15 -8.503 -7.697 -3.675 1.00 22.04 H new ATOM 251 N LEU A 16 -4.782 -6.741 -0.240 1.00 64.25 N ATOM 252 CA LEU A 16 -3.384 -6.442 0.035 1.00 62.14 C ATOM 253 C LEU A 16 -2.948 -6.992 1.390 1.00 73.33 C ATOM 254 O LEU A 16 -1.837 -7.503 1.520 1.00 63.33 O ATOM 255 CB LEU A 16 -3.159 -4.931 -0.004 1.00 2.43 C ATOM 256 CG LEU A 16 -1.707 -4.489 0.153 1.00 54.24 C ATOM 257 CD1 LEU A 16 -0.861 -5.042 -0.979 1.00 34.35 C ATOM 258 CD2 LEU A 16 -1.620 -2.976 0.188 1.00 44.30 C ATOM 0 H LEU A 16 -5.377 -5.915 -0.305 1.00 64.25 H new ATOM 0 HA LEU A 16 -2.782 -6.925 -0.734 1.00 62.14 H new ATOM 0 HB2 LEU A 16 -3.539 -4.547 -0.951 1.00 2.43 H new ATOM 0 HB3 LEU A 16 -3.750 -4.471 0.787 1.00 2.43 H new ATOM 0 HG LEU A 16 -1.323 -4.881 1.095 1.00 54.24 H new ATOM 0 HD11 LEU A 16 0.172 -4.718 -0.853 1.00 34.35 H new ATOM 0 HD12 LEU A 16 -0.904 -6.131 -0.967 1.00 34.35 H new ATOM 0 HD13 LEU A 16 -1.243 -4.675 -1.932 1.00 34.35 H new ATOM 0 HD21 LEU A 16 -0.579 -2.674 0.300 1.00 44.30 H new ATOM 0 HD22 LEU A 16 -2.018 -2.567 -0.741 1.00 44.30 H new ATOM 0 HD23 LEU A 16 -2.200 -2.598 1.029 1.00 44.30 H new ATOM 270 N LYS A 17 -3.821 -6.877 2.392 1.00 64.23 N ATOM 271 CA LYS A 17 -3.544 -7.410 3.728 1.00 15.13 C ATOM 272 C LYS A 17 -3.114 -8.862 3.639 1.00 4.43 C ATOM 273 O LYS A 17 -2.028 -9.238 4.086 1.00 41.23 O ATOM 274 CB LYS A 17 -4.790 -7.344 4.606 1.00 12.52 C ATOM 275 CG LYS A 17 -5.313 -5.947 4.847 1.00 65.51 C ATOM 276 CD LYS A 17 -6.701 -5.988 5.459 1.00 40.21 C ATOM 277 CE LYS A 17 -6.708 -6.715 6.796 1.00 24.35 C ATOM 278 NZ LYS A 17 -8.077 -6.817 7.366 1.00 43.14 N ATOM 0 H LYS A 17 -4.728 -6.419 2.304 1.00 64.23 H new ATOM 0 HA LYS A 17 -2.749 -6.805 4.163 1.00 15.13 H new ATOM 0 HB2 LYS A 17 -5.578 -7.938 4.143 1.00 12.52 H new ATOM 0 HB3 LYS A 17 -4.566 -7.806 5.568 1.00 12.52 H new ATOM 0 HG2 LYS A 17 -4.635 -5.409 5.509 1.00 65.51 H new ATOM 0 HG3 LYS A 17 -5.342 -5.398 3.906 1.00 65.51 H new ATOM 0 HD2 LYS A 17 -7.068 -4.971 5.596 1.00 40.21 H new ATOM 0 HD3 LYS A 17 -7.387 -6.484 4.772 1.00 40.21 H new ATOM 0 HE2 LYS A 17 -6.293 -7.715 6.667 1.00 24.35 H new ATOM 0 HE3 LYS A 17 -6.061 -6.189 7.498 1.00 24.35 H new ATOM 0 HZ1 LYS A 17 -8.147 -6.215 8.211 1.00 43.14 H new ATOM 0 HZ2 LYS A 17 -8.772 -6.503 6.659 1.00 43.14 H new ATOM 0 HZ3 LYS A 17 -8.272 -7.805 7.627 1.00 43.14 H new ATOM 292 N SER A 18 -3.984 -9.665 3.054 1.00 2.22 N ATOM 293 CA SER A 18 -3.731 -11.084 2.897 1.00 54.42 C ATOM 294 C SER A 18 -2.513 -11.337 2.007 1.00 14.55 C ATOM 295 O SER A 18 -1.732 -12.252 2.269 1.00 53.34 O ATOM 296 CB SER A 18 -4.975 -11.764 2.325 1.00 41.31 C ATOM 297 OG SER A 18 -6.103 -11.505 3.147 1.00 40.11 O ATOM 0 H SER A 18 -4.879 -9.354 2.677 1.00 2.22 H new ATOM 0 HA SER A 18 -3.509 -11.509 3.876 1.00 54.42 H new ATOM 0 HB2 SER A 18 -5.163 -11.402 1.314 1.00 41.31 H new ATOM 0 HB3 SER A 18 -4.809 -12.839 2.253 1.00 41.31 H new ATOM 0 HG SER A 18 -6.892 -11.945 2.768 1.00 40.11 H new ATOM 303 N PHE A 19 -2.333 -10.518 0.973 1.00 72.44 N ATOM 304 CA PHE A 19 -1.209 -10.687 0.065 1.00 63.25 C ATOM 305 C PHE A 19 0.115 -10.427 0.791 1.00 74.33 C ATOM 306 O PHE A 19 1.059 -11.218 0.693 1.00 2.22 O ATOM 307 CB PHE A 19 -1.355 -9.746 -1.132 1.00 63.21 C ATOM 308 CG PHE A 19 -0.628 -10.213 -2.362 1.00 60.43 C ATOM 309 CD1 PHE A 19 -1.211 -11.138 -3.212 1.00 74.34 C ATOM 310 CD2 PHE A 19 0.631 -9.727 -2.670 1.00 12.44 C ATOM 311 CE1 PHE A 19 -0.553 -11.570 -4.348 1.00 53.45 C ATOM 312 CE2 PHE A 19 1.294 -10.154 -3.806 1.00 52.22 C ATOM 313 CZ PHE A 19 0.701 -11.078 -4.645 1.00 52.42 C ATOM 0 H PHE A 19 -2.948 -9.737 0.747 1.00 72.44 H new ATOM 0 HA PHE A 19 -1.204 -11.716 -0.295 1.00 63.25 H new ATOM 0 HB2 PHE A 19 -2.413 -9.634 -1.367 1.00 63.21 H new ATOM 0 HB3 PHE A 19 -0.984 -8.759 -0.854 1.00 63.21 H new ATOM 0 HD1 PHE A 19 -2.193 -11.527 -2.984 1.00 74.34 H new ATOM 0 HD2 PHE A 19 1.100 -9.007 -2.016 1.00 12.44 H new ATOM 0 HE1 PHE A 19 -1.020 -12.292 -5.002 1.00 53.45 H new ATOM 0 HE2 PHE A 19 2.275 -9.765 -4.037 1.00 52.22 H new ATOM 0 HZ PHE A 19 1.218 -11.414 -5.531 1.00 52.42 H new ATOM 323 N VAL A 20 0.169 -9.328 1.539 1.00 41.32 N ATOM 324 CA VAL A 20 1.362 -8.965 2.295 1.00 0.34 C ATOM 325 C VAL A 20 1.615 -9.949 3.431 1.00 72.42 C ATOM 326 O VAL A 20 2.758 -10.238 3.764 1.00 50.43 O ATOM 327 CB VAL A 20 1.267 -7.523 2.853 1.00 15.24 C ATOM 328 CG1 VAL A 20 2.339 -7.260 3.903 1.00 33.15 C ATOM 329 CG2 VAL A 20 1.397 -6.519 1.725 1.00 0.02 C ATOM 0 H VAL A 20 -0.605 -8.671 1.637 1.00 41.32 H new ATOM 0 HA VAL A 20 2.203 -9.008 1.603 1.00 0.34 H new ATOM 0 HB VAL A 20 0.292 -7.413 3.329 1.00 15.24 H new ATOM 0 HG11 VAL A 20 2.243 -6.239 4.273 1.00 33.15 H new ATOM 0 HG12 VAL A 20 2.217 -7.959 4.730 1.00 33.15 H new ATOM 0 HG13 VAL A 20 3.325 -7.393 3.458 1.00 33.15 H new ATOM 0 HG21 VAL A 20 1.329 -5.508 2.128 1.00 0.02 H new ATOM 0 HG22 VAL A 20 2.360 -6.649 1.232 1.00 0.02 H new ATOM 0 HG23 VAL A 20 0.595 -6.677 1.003 1.00 0.02 H new ATOM 339 N ARG A 21 0.555 -10.466 4.025 1.00 53.34 N ATOM 340 CA ARG A 21 0.699 -11.444 5.096 1.00 74.52 C ATOM 341 C ARG A 21 1.223 -12.769 4.540 1.00 21.23 C ATOM 342 O ARG A 21 2.073 -13.417 5.153 1.00 64.32 O ATOM 343 CB ARG A 21 -0.641 -11.638 5.828 1.00 52.13 C ATOM 344 CG ARG A 21 -0.589 -12.616 6.999 1.00 14.10 C ATOM 345 CD ARG A 21 -0.844 -14.046 6.550 1.00 34.22 C ATOM 346 NE ARG A 21 -0.598 -15.018 7.614 1.00 35.11 N ATOM 347 CZ ARG A 21 -1.066 -16.265 7.601 1.00 23.14 C ATOM 348 NH1 ARG A 21 -1.906 -16.654 6.653 1.00 51.43 N ATOM 349 NH2 ARG A 21 -0.725 -17.118 8.555 1.00 72.15 N ATOM 0 H ARG A 21 -0.409 -10.230 3.789 1.00 53.34 H new ATOM 0 HA ARG A 21 1.426 -11.071 5.818 1.00 74.52 H new ATOM 0 HB2 ARG A 21 -0.983 -10.670 6.195 1.00 52.13 H new ATOM 0 HB3 ARG A 21 -1.384 -11.988 5.112 1.00 52.13 H new ATOM 0 HG2 ARG A 21 0.387 -12.555 7.481 1.00 14.10 H new ATOM 0 HG3 ARG A 21 -1.331 -12.331 7.744 1.00 14.10 H new ATOM 0 HD2 ARG A 21 -1.875 -14.138 6.209 1.00 34.22 H new ATOM 0 HD3 ARG A 21 -0.205 -14.275 5.697 1.00 34.22 H new ATOM 0 HE ARG A 21 -0.035 -14.724 8.413 1.00 35.11 H new ATOM 0 HH11 ARG A 21 -2.197 -15.997 5.929 1.00 51.43 H new ATOM 0 HH12 ARG A 21 -2.261 -17.610 6.647 1.00 51.43 H new ATOM 0 HH21 ARG A 21 -0.101 -16.821 9.305 1.00 72.15 H new ATOM 0 HH22 ARG A 21 -1.087 -18.072 8.540 1.00 72.15 H new ATOM 363 N LYS A 22 0.729 -13.153 3.369 1.00 40.10 N ATOM 364 CA LYS A 22 1.060 -14.445 2.780 1.00 64.44 C ATOM 365 C LYS A 22 2.481 -14.452 2.211 1.00 70.24 C ATOM 366 O LYS A 22 3.283 -15.321 2.545 1.00 3.44 O ATOM 367 CB LYS A 22 0.041 -14.786 1.684 1.00 14.24 C ATOM 368 CG LYS A 22 -0.249 -16.274 1.536 1.00 21.40 C ATOM 369 CD LYS A 22 0.833 -17.005 0.761 1.00 73.15 C ATOM 370 CE LYS A 22 0.486 -18.479 0.604 1.00 14.14 C ATOM 371 NZ LYS A 22 1.453 -19.201 -0.265 1.00 11.43 N ATOM 0 H LYS A 22 0.095 -12.585 2.807 1.00 40.10 H new ATOM 0 HA LYS A 22 1.017 -15.202 3.563 1.00 64.44 H new ATOM 0 HB2 LYS A 22 -0.893 -14.266 1.898 1.00 14.24 H new ATOM 0 HB3 LYS A 22 0.408 -14.403 0.732 1.00 14.24 H new ATOM 0 HG2 LYS A 22 -0.348 -16.721 2.525 1.00 21.40 H new ATOM 0 HG3 LYS A 22 -1.205 -16.406 1.030 1.00 21.40 H new ATOM 0 HD2 LYS A 22 0.954 -16.549 -0.222 1.00 73.15 H new ATOM 0 HD3 LYS A 22 1.787 -16.905 1.278 1.00 73.15 H new ATOM 0 HE2 LYS A 22 0.463 -18.950 1.587 1.00 14.14 H new ATOM 0 HE3 LYS A 22 -0.515 -18.571 0.183 1.00 14.14 H new ATOM 0 HZ1 LYS A 22 1.173 -20.200 -0.340 1.00 11.43 H new ATOM 0 HZ2 LYS A 22 1.458 -18.770 -1.212 1.00 11.43 H new ATOM 0 HZ3 LYS A 22 2.405 -19.138 0.148 1.00 11.43 H new ATOM 385 N TYR A 23 2.796 -13.480 1.366 1.00 13.21 N ATOM 386 CA TYR A 23 4.087 -13.459 0.682 1.00 70.33 C ATOM 387 C TYR A 23 5.100 -12.577 1.401 1.00 71.11 C ATOM 388 O TYR A 23 6.309 -12.741 1.221 1.00 31.44 O ATOM 389 CB TYR A 23 3.922 -12.961 -0.756 1.00 74.13 C ATOM 390 CG TYR A 23 3.209 -13.930 -1.665 1.00 12.22 C ATOM 391 CD1 TYR A 23 3.899 -14.972 -2.272 1.00 74.35 C ATOM 392 CD2 TYR A 23 1.850 -13.804 -1.924 1.00 33.43 C ATOM 393 CE1 TYR A 23 3.257 -15.860 -3.109 1.00 11.14 C ATOM 394 CE2 TYR A 23 1.201 -14.688 -2.760 1.00 53.32 C ATOM 395 CZ TYR A 23 1.908 -15.714 -3.350 1.00 64.40 C ATOM 396 OH TYR A 23 1.267 -16.601 -4.181 1.00 3.44 O ATOM 0 H TYR A 23 2.181 -12.699 1.137 1.00 13.21 H new ATOM 0 HA TYR A 23 4.462 -14.482 0.681 1.00 70.33 H new ATOM 0 HB2 TYR A 23 3.372 -12.020 -0.742 1.00 74.13 H new ATOM 0 HB3 TYR A 23 4.907 -12.748 -1.171 1.00 74.13 H new ATOM 0 HD1 TYR A 23 4.956 -15.088 -2.085 1.00 74.35 H new ATOM 0 HD2 TYR A 23 1.293 -13.001 -1.464 1.00 33.43 H new ATOM 0 HE1 TYR A 23 3.808 -16.665 -3.573 1.00 11.14 H new ATOM 0 HE2 TYR A 23 0.144 -14.577 -2.952 1.00 53.32 H new ATOM 0 HH TYR A 23 0.319 -16.361 -4.246 1.00 3.44 H new ATOM 406 N ARG A 24 4.596 -11.662 2.223 1.00 23.54 N ATOM 407 CA ARG A 24 5.406 -10.596 2.810 1.00 42.21 C ATOM 408 C ARG A 24 5.945 -9.687 1.719 1.00 31.53 C ATOM 409 O ARG A 24 6.990 -9.960 1.127 1.00 20.05 O ATOM 410 CB ARG A 24 6.540 -11.132 3.691 1.00 15.42 C ATOM 411 CG ARG A 24 6.078 -11.551 5.078 1.00 34.15 C ATOM 412 CD ARG A 24 5.185 -10.485 5.696 1.00 34.32 C ATOM 413 NE ARG A 24 4.978 -10.687 7.129 1.00 72.24 N ATOM 414 CZ ARG A 24 4.001 -10.105 7.824 1.00 60.42 C ATOM 415 NH1 ARG A 24 3.132 -9.307 7.216 1.00 31.04 N ATOM 416 NH2 ARG A 24 3.889 -10.330 9.125 1.00 21.52 N ATOM 0 H ARG A 24 3.615 -11.637 2.502 1.00 23.54 H new ATOM 0 HA ARG A 24 4.755 -10.018 3.466 1.00 42.21 H new ATOM 0 HB2 ARG A 24 7.002 -11.986 3.196 1.00 15.42 H new ATOM 0 HB3 ARG A 24 7.309 -10.365 3.788 1.00 15.42 H new ATOM 0 HG2 ARG A 24 5.536 -12.495 5.016 1.00 34.15 H new ATOM 0 HG3 ARG A 24 6.944 -11.722 5.718 1.00 34.15 H new ATOM 0 HD2 ARG A 24 5.630 -9.504 5.532 1.00 34.32 H new ATOM 0 HD3 ARG A 24 4.220 -10.486 5.189 1.00 34.32 H new ATOM 0 HE ARG A 24 5.617 -11.308 7.625 1.00 72.24 H new ATOM 0 HH11 ARG A 24 3.210 -9.137 6.213 1.00 31.04 H new ATOM 0 HH12 ARG A 24 2.386 -8.863 7.751 1.00 31.04 H new ATOM 0 HH21 ARG A 24 4.550 -10.949 9.594 1.00 21.52 H new ATOM 0 HH22 ARG A 24 3.141 -9.885 9.657 1.00 21.52 H new ATOM 430 N ARG A 25 5.182 -8.619 1.458 1.00 1.41 N ATOM 431 CA ARG A 25 5.451 -7.645 0.392 1.00 32.14 C ATOM 432 C ARG A 25 5.433 -8.311 -0.988 1.00 64.04 C ATOM 433 O ARG A 25 5.373 -9.535 -1.107 1.00 42.45 O ATOM 434 CB ARG A 25 6.773 -6.898 0.636 1.00 74.01 C ATOM 435 CG ARG A 25 7.992 -7.544 0.005 1.00 64.33 C ATOM 436 CD ARG A 25 9.263 -7.150 0.724 1.00 34.33 C ATOM 437 NE ARG A 25 10.442 -7.698 0.060 1.00 61.12 N ATOM 438 CZ ARG A 25 10.870 -8.951 0.222 1.00 10.42 C ATOM 439 NH1 ARG A 25 10.269 -9.755 1.094 1.00 62.24 N ATOM 440 NH2 ARG A 25 11.903 -9.391 -0.481 1.00 62.13 N ATOM 0 H ARG A 25 4.341 -8.403 1.994 1.00 1.41 H new ATOM 0 HA ARG A 25 4.649 -6.907 0.411 1.00 32.14 H new ATOM 0 HB2 ARG A 25 6.677 -5.882 0.252 1.00 74.01 H new ATOM 0 HB3 ARG A 25 6.936 -6.818 1.711 1.00 74.01 H new ATOM 0 HG2 ARG A 25 7.882 -8.628 0.026 1.00 64.33 H new ATOM 0 HG3 ARG A 25 8.059 -7.250 -1.043 1.00 64.33 H new ATOM 0 HD2 ARG A 25 9.338 -6.063 0.764 1.00 34.33 H new ATOM 0 HD3 ARG A 25 9.225 -7.505 1.754 1.00 34.33 H new ATOM 0 HE ARG A 25 10.969 -7.087 -0.564 1.00 61.12 H new ATOM 0 HH11 ARG A 25 9.479 -9.414 1.641 1.00 62.24 H new ATOM 0 HH12 ARG A 25 10.598 -10.713 1.216 1.00 62.24 H new ATOM 0 HH21 ARG A 25 12.369 -8.772 -1.144 1.00 62.13 H new ATOM 0 HH22 ARG A 25 12.232 -10.349 -0.359 1.00 62.13 H new ATOM 454 N PHE A 26 5.456 -7.497 -2.031 1.00 13.42 N ATOM 455 CA PHE A 26 5.425 -8.008 -3.392 1.00 61.23 C ATOM 456 C PHE A 26 6.348 -7.194 -4.297 1.00 55.11 C ATOM 457 O PHE A 26 5.940 -6.217 -4.917 1.00 64.00 O ATOM 458 CB PHE A 26 3.983 -8.052 -3.934 1.00 64.14 C ATOM 459 CG PHE A 26 3.211 -6.761 -3.832 1.00 41.02 C ATOM 460 CD1 PHE A 26 2.876 -6.226 -2.598 1.00 35.52 C ATOM 461 CD2 PHE A 26 2.810 -6.094 -4.976 1.00 51.44 C ATOM 462 CE1 PHE A 26 2.161 -5.050 -2.511 1.00 74.24 C ATOM 463 CE2 PHE A 26 2.094 -4.917 -4.893 1.00 55.01 C ATOM 464 CZ PHE A 26 1.771 -4.394 -3.659 1.00 72.10 C ATOM 0 H PHE A 26 5.496 -6.480 -1.961 1.00 13.42 H new ATOM 0 HA PHE A 26 5.796 -9.033 -3.382 1.00 61.23 H new ATOM 0 HB2 PHE A 26 4.016 -8.353 -4.981 1.00 64.14 H new ATOM 0 HB3 PHE A 26 3.435 -8.826 -3.397 1.00 64.14 H new ATOM 0 HD1 PHE A 26 3.178 -6.736 -1.695 1.00 35.52 H new ATOM 0 HD2 PHE A 26 3.060 -6.499 -5.945 1.00 51.44 H new ATOM 0 HE1 PHE A 26 1.907 -4.643 -1.544 1.00 74.24 H new ATOM 0 HE2 PHE A 26 1.787 -4.406 -5.794 1.00 55.01 H new ATOM 0 HZ PHE A 26 1.213 -3.472 -3.592 1.00 72.10 H new ATOM 557 N ASN A 33 -4.617 -4.952 -9.928 1.00 43.44 N ATOM 558 CA ASN A 33 -4.491 -3.550 -9.547 1.00 12.31 C ATOM 559 C ASN A 33 -3.302 -3.348 -8.614 1.00 24.34 C ATOM 560 O ASN A 33 -2.706 -2.278 -8.595 1.00 61.41 O ATOM 561 CB ASN A 33 -5.779 -3.045 -8.881 1.00 71.21 C ATOM 562 CG ASN A 33 -5.930 -3.499 -7.438 1.00 54.05 C ATOM 563 OD1 ASN A 33 -6.418 -4.596 -7.163 1.00 53.43 O ATOM 564 ND2 ASN A 33 -5.531 -2.647 -6.507 1.00 41.34 N ATOM 0 HA ASN A 33 -4.323 -2.971 -10.455 1.00 12.31 H new ATOM 0 HB2 ASN A 33 -5.794 -1.956 -8.915 1.00 71.21 H new ATOM 0 HB3 ASN A 33 -6.637 -3.394 -9.456 1.00 71.21 H new ATOM 0 HD21 ASN A 33 -5.623 -2.890 -5.521 1.00 41.34 H new ATOM 0 HD22 ASN A 33 -5.132 -1.748 -6.776 1.00 41.34 H new ATOM 571 N LEU A 34 -2.953 -4.390 -7.860 1.00 2.30 N ATOM 572 CA LEU A 34 -1.856 -4.313 -6.895 1.00 12.15 C ATOM 573 C LEU A 34 -0.539 -4.005 -7.593 1.00 1.23 C ATOM 574 O LEU A 34 0.282 -3.241 -7.083 1.00 11.15 O ATOM 575 CB LEU A 34 -1.714 -5.626 -6.129 1.00 2.24 C ATOM 576 CG LEU A 34 -2.922 -6.046 -5.282 1.00 55.40 C ATOM 577 CD1 LEU A 34 -2.742 -7.463 -4.763 1.00 61.21 C ATOM 578 CD2 LEU A 34 -3.121 -5.097 -4.112 1.00 20.02 C ATOM 0 H LEU A 34 -3.415 -5.299 -7.899 1.00 2.30 H new ATOM 0 HA LEU A 34 -2.092 -3.509 -6.197 1.00 12.15 H new ATOM 0 HB2 LEU A 34 -1.504 -6.420 -6.845 1.00 2.24 H new ATOM 0 HB3 LEU A 34 -0.846 -5.549 -5.474 1.00 2.24 H new ATOM 0 HG LEU A 34 -3.805 -6.007 -5.919 1.00 55.40 H new ATOM 0 HD11 LEU A 34 -3.608 -7.744 -4.164 1.00 61.21 H new ATOM 0 HD12 LEU A 34 -2.644 -8.149 -5.604 1.00 61.21 H new ATOM 0 HD13 LEU A 34 -1.844 -7.514 -4.148 1.00 61.21 H new ATOM 0 HD21 LEU A 34 -3.984 -5.416 -3.527 1.00 20.02 H new ATOM 0 HD22 LEU A 34 -2.232 -5.105 -3.482 1.00 20.02 H new ATOM 0 HD23 LEU A 34 -3.291 -4.088 -4.487 1.00 20.02 H new ATOM 590 N GLY A 35 -0.350 -4.604 -8.764 1.00 23.04 N ATOM 591 CA GLY A 35 0.864 -4.389 -9.521 1.00 72.04 C ATOM 592 C GLY A 35 1.080 -2.931 -9.860 1.00 21.14 C ATOM 593 O GLY A 35 2.190 -2.417 -9.748 1.00 34.14 O ATOM 0 H GLY A 35 -1.020 -5.236 -9.202 1.00 23.04 H new ATOM 0 HA2 GLY A 35 1.716 -4.756 -8.949 1.00 72.04 H new ATOM 0 HA3 GLY A 35 0.823 -4.971 -10.442 1.00 72.04 H new ATOM 597 N GLY A 36 0.018 -2.262 -10.268 1.00 51.22 N ATOM 598 CA GLY A 36 0.117 -0.848 -10.571 1.00 53.24 C ATOM 599 C GLY A 36 0.024 -0.011 -9.318 1.00 1.15 C ATOM 600 O GLY A 36 0.557 1.094 -9.257 1.00 51.42 O ATOM 0 H GLY A 36 -0.909 -2.667 -10.396 1.00 51.22 H new ATOM 0 HA2 GLY A 36 1.062 -0.647 -11.076 1.00 53.24 H new ATOM 0 HA3 GLY A 36 -0.679 -0.565 -11.260 1.00 53.24 H new ATOM 604 N TRP A 37 -0.651 -0.561 -8.316 1.00 20.20 N ATOM 605 CA TRP A 37 -0.843 0.100 -7.034 1.00 10.11 C ATOM 606 C TRP A 37 0.499 0.468 -6.415 1.00 22.31 C ATOM 607 O TRP A 37 0.769 1.639 -6.140 1.00 71.20 O ATOM 608 CB TRP A 37 -1.606 -0.831 -6.091 1.00 72.31 C ATOM 609 CG TRP A 37 -2.315 -0.109 -5.002 1.00 25.34 C ATOM 610 CD1 TRP A 37 -3.489 0.565 -5.121 1.00 31.31 C ATOM 611 CD2 TRP A 37 -1.910 0.017 -3.635 1.00 20.03 C ATOM 612 NE1 TRP A 37 -3.836 1.118 -3.921 1.00 1.32 N ATOM 613 CE2 TRP A 37 -2.890 0.790 -2.987 1.00 31.40 C ATOM 614 CE3 TRP A 37 -0.818 -0.446 -2.897 1.00 3.35 C ATOM 615 CZ2 TRP A 37 -2.811 1.112 -1.637 1.00 53.33 C ATOM 616 CZ3 TRP A 37 -0.740 -0.126 -1.555 1.00 44.00 C ATOM 617 CH2 TRP A 37 -1.732 0.646 -0.936 1.00 64.20 C ATOM 0 H TRP A 37 -1.083 -1.484 -8.372 1.00 20.20 H new ATOM 0 HA TRP A 37 -1.415 1.014 -7.192 1.00 10.11 H new ATOM 0 HB2 TRP A 37 -2.330 -1.407 -6.667 1.00 72.31 H new ATOM 0 HB3 TRP A 37 -0.908 -1.544 -5.651 1.00 72.31 H new ATOM 0 HD1 TRP A 37 -4.064 0.651 -6.031 1.00 31.31 H new ATOM 0 HE1 TRP A 37 -4.667 1.684 -3.748 1.00 1.32 H new ATOM 0 HE3 TRP A 37 -0.050 -1.042 -3.366 1.00 3.35 H new ATOM 0 HZ2 TRP A 37 -3.574 1.708 -1.159 1.00 53.33 H new ATOM 0 HZ3 TRP A 37 0.100 -0.477 -0.973 1.00 44.00 H new ATOM 0 HH2 TRP A 37 -1.643 0.878 0.115 1.00 64.20 H new ATOM 628 N CYS A 38 1.352 -0.537 -6.241 1.00 14.05 N ATOM 629 CA CYS A 38 2.651 -0.334 -5.607 1.00 53.34 C ATOM 630 C CYS A 38 3.551 0.571 -6.447 1.00 72.34 C ATOM 631 O CYS A 38 4.299 1.391 -5.909 1.00 21.11 O ATOM 632 CB CYS A 38 3.341 -1.678 -5.369 1.00 34.21 C ATOM 633 SG CYS A 38 3.629 -2.644 -6.870 1.00 11.25 S ATOM 0 H CYS A 38 1.168 -1.498 -6.529 1.00 14.05 H new ATOM 0 HA CYS A 38 2.477 0.158 -4.650 1.00 53.34 H new ATOM 0 HB2 CYS A 38 4.297 -1.500 -4.877 1.00 34.21 H new ATOM 0 HB3 CYS A 38 2.734 -2.268 -4.682 1.00 34.21 H new ATOM 0 HG CYS A 38 3.308 -3.885 -6.655 1.00 11.25 H new ATOM 639 N HIS A 39 3.463 0.421 -7.760 1.00 45.24 N ATOM 640 CA HIS A 39 4.317 1.161 -8.684 1.00 42.10 C ATOM 641 C HIS A 39 3.907 2.628 -8.788 1.00 65.34 C ATOM 642 O HIS A 39 4.757 3.514 -8.819 1.00 41.35 O ATOM 643 CB HIS A 39 4.302 0.489 -10.060 1.00 31.45 C ATOM 644 CG HIS A 39 5.197 -0.715 -10.140 1.00 74.45 C ATOM 645 ND1 HIS A 39 4.722 -2.003 -10.229 1.00 51.31 N ATOM 646 CD2 HIS A 39 6.548 -0.818 -10.138 1.00 32.30 C ATOM 647 CE1 HIS A 39 5.737 -2.843 -10.276 1.00 74.44 C ATOM 648 NE2 HIS A 39 6.856 -2.152 -10.222 1.00 1.02 N ATOM 0 H HIS A 39 2.804 -0.211 -8.215 1.00 45.24 H new ATOM 0 HA HIS A 39 5.334 1.143 -8.291 1.00 42.10 H new ATOM 0 HB2 HIS A 39 3.281 0.192 -10.301 1.00 31.45 H new ATOM 0 HB3 HIS A 39 4.610 1.213 -10.814 1.00 31.45 H new ATOM 0 HD1 HIS A 39 3.737 -2.267 -10.255 1.00 51.31 H new ATOM 0 HD2 HIS A 39 7.252 -0.001 -10.081 1.00 32.30 H new ATOM 0 HE1 HIS A 39 5.663 -3.918 -10.347 1.00 74.44 H new ATOM 657 N THR A 40 2.608 2.884 -8.817 1.00 4.04 N ATOM 658 CA THR A 40 2.094 4.246 -8.898 1.00 74.53 C ATOM 659 C THR A 40 2.479 5.050 -7.658 1.00 1.02 C ATOM 660 O THR A 40 2.831 6.229 -7.749 1.00 51.23 O ATOM 661 CB THR A 40 0.560 4.234 -9.064 1.00 10.23 C ATOM 662 OG1 THR A 40 0.210 3.540 -10.270 1.00 32.05 O ATOM 663 CG2 THR A 40 -0.012 5.642 -9.101 1.00 4.51 C ATOM 0 H THR A 40 1.886 2.164 -8.786 1.00 4.04 H new ATOM 0 HA THR A 40 2.541 4.723 -9.770 1.00 74.53 H new ATOM 0 HB THR A 40 0.134 3.721 -8.202 1.00 10.23 H new ATOM 0 HG1 THR A 40 0.258 2.573 -10.117 1.00 32.05 H new ATOM 0 HG21 THR A 40 -1.094 5.592 -9.219 1.00 4.51 H new ATOM 0 HG22 THR A 40 0.228 6.157 -8.171 1.00 4.51 H new ATOM 0 HG23 THR A 40 0.419 6.188 -9.940 1.00 4.51 H new ATOM 671 N GLN A 41 2.452 4.398 -6.506 1.00 64.14 N ATOM 672 CA GLN A 41 2.760 5.064 -5.252 1.00 25.02 C ATOM 673 C GLN A 41 4.258 5.283 -5.072 1.00 31.43 C ATOM 674 O GLN A 41 4.676 5.992 -4.161 1.00 2.33 O ATOM 675 CB GLN A 41 2.158 4.296 -4.083 1.00 22.30 C ATOM 676 CG GLN A 41 0.732 4.723 -3.795 1.00 35.41 C ATOM 677 CD GLN A 41 -0.119 3.610 -3.239 1.00 40.12 C ATOM 678 OE1 GLN A 41 -0.185 3.399 -2.030 1.00 63.24 O ATOM 679 NE2 GLN A 41 -0.784 2.899 -4.126 1.00 13.23 N ATOM 0 H GLN A 41 2.220 3.409 -6.414 1.00 64.14 H new ATOM 0 HA GLN A 41 2.306 6.055 -5.279 1.00 25.02 H new ATOM 0 HB2 GLN A 41 2.179 3.228 -4.302 1.00 22.30 H new ATOM 0 HB3 GLN A 41 2.769 4.452 -3.194 1.00 22.30 H new ATOM 0 HG2 GLN A 41 0.743 5.552 -3.087 1.00 35.41 H new ATOM 0 HG3 GLN A 41 0.278 5.095 -4.714 1.00 35.41 H new ATOM 0 HE21 GLN A 41 -0.697 3.112 -5.120 1.00 13.23 H new ATOM 0 HE22 GLN A 41 -1.386 2.135 -3.819 1.00 13.23 H new ATOM 688 N ARG A 42 5.065 4.685 -5.942 1.00 12.24 N ATOM 689 CA ARG A 42 6.495 4.976 -5.963 1.00 62.54 C ATOM 690 C ARG A 42 6.714 6.444 -6.302 1.00 45.34 C ATOM 691 O ARG A 42 7.579 7.106 -5.729 1.00 43.23 O ATOM 692 CB ARG A 42 7.225 4.097 -6.983 1.00 14.43 C ATOM 693 CG ARG A 42 8.133 3.052 -6.357 1.00 13.14 C ATOM 694 CD ARG A 42 7.348 2.049 -5.533 1.00 31.24 C ATOM 695 NE ARG A 42 8.213 1.038 -4.925 1.00 2.41 N ATOM 696 CZ ARG A 42 7.797 0.136 -4.038 1.00 75.40 C ATOM 697 NH1 ARG A 42 6.518 0.104 -3.673 1.00 75.43 N ATOM 698 NH2 ARG A 42 8.654 -0.739 -3.524 1.00 55.54 N ATOM 0 H ARG A 42 4.758 4.003 -6.635 1.00 12.24 H new ATOM 0 HA ARG A 42 6.901 4.760 -4.975 1.00 62.54 H new ATOM 0 HB2 ARG A 42 6.487 3.595 -7.609 1.00 14.43 H new ATOM 0 HB3 ARG A 42 7.819 4.734 -7.638 1.00 14.43 H new ATOM 0 HG2 ARG A 42 8.681 2.530 -7.141 1.00 13.14 H new ATOM 0 HG3 ARG A 42 8.872 3.544 -5.725 1.00 13.14 H new ATOM 0 HD2 ARG A 42 6.799 2.574 -4.751 1.00 31.24 H new ATOM 0 HD3 ARG A 42 6.609 1.559 -6.167 1.00 31.24 H new ATOM 0 HE ARG A 42 9.196 1.023 -5.197 1.00 2.41 H new ATOM 0 HH11 ARG A 42 5.857 0.770 -4.073 1.00 75.43 H new ATOM 0 HH12 ARG A 42 6.199 -0.587 -2.994 1.00 75.43 H new ATOM 0 HH21 ARG A 42 9.633 -0.721 -3.808 1.00 55.54 H new ATOM 0 HH22 ARG A 42 8.333 -1.429 -2.845 1.00 55.54 H new ATOM 712 N LYS A 43 5.900 6.949 -7.223 1.00 22.51 N ATOM 713 CA LYS A 43 5.978 8.343 -7.638 1.00 34.40 C ATOM 714 C LYS A 43 5.443 9.253 -6.540 1.00 73.22 C ATOM 715 O LYS A 43 5.977 10.333 -6.297 1.00 22.42 O ATOM 716 CB LYS A 43 5.194 8.573 -8.941 1.00 64.54 C ATOM 717 CG LYS A 43 5.846 7.953 -10.167 1.00 63.21 C ATOM 718 CD LYS A 43 5.552 6.465 -10.261 1.00 73.52 C ATOM 719 CE LYS A 43 4.194 6.195 -10.893 1.00 71.14 C ATOM 720 NZ LYS A 43 4.150 6.599 -12.324 1.00 61.43 N ATOM 0 H LYS A 43 5.176 6.410 -7.698 1.00 22.51 H new ATOM 0 HA LYS A 43 7.025 8.584 -7.820 1.00 34.40 H new ATOM 0 HB2 LYS A 43 4.191 8.162 -8.828 1.00 64.54 H new ATOM 0 HB3 LYS A 43 5.083 9.645 -9.103 1.00 64.54 H new ATOM 0 HG2 LYS A 43 5.485 8.454 -11.065 1.00 63.21 H new ATOM 0 HG3 LYS A 43 6.924 8.110 -10.126 1.00 63.21 H new ATOM 0 HD2 LYS A 43 6.330 5.977 -10.849 1.00 73.52 H new ATOM 0 HD3 LYS A 43 5.583 6.025 -9.264 1.00 73.52 H new ATOM 0 HE2 LYS A 43 3.961 5.133 -10.810 1.00 71.14 H new ATOM 0 HE3 LYS A 43 3.424 6.735 -10.341 1.00 71.14 H new ATOM 0 HZ1 LYS A 43 3.376 6.096 -12.803 1.00 61.43 H new ATOM 0 HZ2 LYS A 43 3.989 7.624 -12.390 1.00 61.43 H new ATOM 0 HZ3 LYS A 43 5.054 6.360 -12.780 1.00 61.43 H new ATOM 734 N MET A 44 4.398 8.796 -5.864 1.00 34.22 N ATOM 735 CA MET A 44 3.784 9.569 -4.787 1.00 52.00 C ATOM 736 C MET A 44 4.696 9.605 -3.563 1.00 15.31 C ATOM 737 O MET A 44 4.743 10.602 -2.835 1.00 3.32 O ATOM 738 CB MET A 44 2.415 8.988 -4.423 1.00 30.13 C ATOM 739 CG MET A 44 1.387 9.051 -5.547 1.00 45.23 C ATOM 740 SD MET A 44 0.833 10.732 -5.923 1.00 12.21 S ATOM 741 CE MET A 44 2.195 11.367 -6.903 1.00 43.45 C ATOM 0 H MET A 44 3.956 7.894 -6.040 1.00 34.22 H new ATOM 0 HA MET A 44 3.641 10.592 -5.136 1.00 52.00 H new ATOM 0 HB2 MET A 44 2.543 7.948 -4.122 1.00 30.13 H new ATOM 0 HB3 MET A 44 2.024 9.525 -3.558 1.00 30.13 H new ATOM 0 HG2 MET A 44 1.816 8.608 -6.446 1.00 45.23 H new ATOM 0 HG3 MET A 44 0.523 8.445 -5.274 1.00 45.23 H new ATOM 0 HE1 MET A 44 2.775 12.072 -6.307 1.00 43.45 H new ATOM 0 HE2 MET A 44 2.835 10.542 -7.214 1.00 43.45 H new ATOM 0 HE3 MET A 44 1.803 11.874 -7.785 1.00 43.45 H new ATOM 751 N ARG A 45 5.408 8.503 -3.338 1.00 63.22 N ATOM 752 CA ARG A 45 6.435 8.433 -2.298 1.00 14.52 C ATOM 753 C ARG A 45 7.559 9.406 -2.623 1.00 12.40 C ATOM 754 O ARG A 45 8.031 10.150 -1.766 1.00 14.21 O ATOM 755 CB ARG A 45 7.003 7.011 -2.219 1.00 4.14 C ATOM 756 CG ARG A 45 8.248 6.885 -1.351 1.00 33.21 C ATOM 757 CD ARG A 45 8.991 5.589 -1.637 1.00 21.42 C ATOM 758 NE ARG A 45 10.243 5.481 -0.884 1.00 22.32 N ATOM 759 CZ ARG A 45 11.448 5.759 -1.387 1.00 4.03 C ATOM 760 NH1 ARG A 45 11.572 6.234 -2.622 1.00 12.23 N ATOM 761 NH2 ARG A 45 12.529 5.568 -0.645 1.00 62.25 N ATOM 0 H ARG A 45 5.292 7.638 -3.867 1.00 63.22 H new ATOM 0 HA ARG A 45 5.988 8.697 -1.340 1.00 14.52 H new ATOM 0 HB2 ARG A 45 6.233 6.345 -1.830 1.00 4.14 H new ATOM 0 HB3 ARG A 45 7.240 6.670 -3.227 1.00 4.14 H new ATOM 0 HG2 ARG A 45 8.908 7.733 -1.533 1.00 33.21 H new ATOM 0 HG3 ARG A 45 7.966 6.920 -0.299 1.00 33.21 H new ATOM 0 HD2 ARG A 45 8.349 4.744 -1.390 1.00 21.42 H new ATOM 0 HD3 ARG A 45 9.206 5.525 -2.704 1.00 21.42 H new ATOM 0 HE ARG A 45 10.191 5.174 0.087 1.00 22.32 H new ATOM 0 HH11 ARG A 45 10.742 6.389 -3.194 1.00 12.23 H new ATOM 0 HH12 ARG A 45 12.497 6.443 -2.997 1.00 12.23 H new ATOM 0 HH21 ARG A 45 12.438 5.210 0.306 1.00 62.25 H new ATOM 0 HH22 ARG A 45 13.452 5.779 -1.025 1.00 62.25 H new ATOM 775 N LYS A 46 7.960 9.381 -3.883 1.00 54.42 N ATOM 776 CA LYS A 46 9.036 10.219 -4.392 1.00 53.15 C ATOM 777 C LYS A 46 8.691 11.700 -4.258 1.00 21.12 C ATOM 778 O LYS A 46 9.495 12.497 -3.776 1.00 33.41 O ATOM 779 CB LYS A 46 9.266 9.878 -5.863 1.00 54.31 C ATOM 780 CG LYS A 46 10.143 10.870 -6.596 1.00 43.15 C ATOM 781 CD LYS A 46 9.759 10.945 -8.058 1.00 12.23 C ATOM 782 CE LYS A 46 10.582 11.981 -8.792 1.00 23.44 C ATOM 783 NZ LYS A 46 11.975 11.519 -9.030 1.00 61.12 N ATOM 0 H LYS A 46 7.545 8.773 -4.589 1.00 54.42 H new ATOM 0 HA LYS A 46 9.938 10.029 -3.810 1.00 53.15 H new ATOM 0 HB2 LYS A 46 9.720 8.889 -5.929 1.00 54.31 H new ATOM 0 HB3 LYS A 46 8.301 9.820 -6.367 1.00 54.31 H new ATOM 0 HG2 LYS A 46 10.047 11.855 -6.139 1.00 43.15 H new ATOM 0 HG3 LYS A 46 11.189 10.576 -6.504 1.00 43.15 H new ATOM 0 HD2 LYS A 46 9.900 9.969 -8.523 1.00 12.23 H new ATOM 0 HD3 LYS A 46 8.701 11.190 -8.146 1.00 12.23 H new ATOM 0 HE2 LYS A 46 10.108 12.211 -9.746 1.00 23.44 H new ATOM 0 HE3 LYS A 46 10.600 12.905 -8.214 1.00 23.44 H new ATOM 0 HZ1 LYS A 46 12.504 12.258 -9.535 1.00 61.12 H new ATOM 0 HZ2 LYS A 46 12.437 11.324 -8.119 1.00 61.12 H new ATOM 0 HZ3 LYS A 46 11.960 10.651 -9.603 1.00 61.12 H new ATOM 797 N GLN A 47 7.495 12.055 -4.708 1.00 11.22 N ATOM 798 CA GLN A 47 7.006 13.423 -4.604 1.00 54.34 C ATOM 799 C GLN A 47 6.856 13.824 -3.136 1.00 55.34 C ATOM 800 O GLN A 47 7.027 14.989 -2.774 1.00 2.32 O ATOM 801 CB GLN A 47 5.667 13.541 -5.332 1.00 13.41 C ATOM 802 CG GLN A 47 5.365 14.936 -5.846 1.00 60.44 C ATOM 803 CD GLN A 47 4.108 14.976 -6.694 1.00 14.52 C ATOM 804 OE1 GLN A 47 3.013 15.233 -6.199 1.00 1.21 O ATOM 805 NE2 GLN A 47 4.253 14.696 -7.981 1.00 12.40 N ATOM 0 H GLN A 47 6.842 11.409 -5.152 1.00 11.22 H new ATOM 0 HA GLN A 47 7.725 14.098 -5.068 1.00 54.34 H new ATOM 0 HB2 GLN A 47 5.659 12.846 -6.172 1.00 13.41 H new ATOM 0 HB3 GLN A 47 4.869 13.233 -4.656 1.00 13.41 H new ATOM 0 HG2 GLN A 47 5.253 15.616 -5.001 1.00 60.44 H new ATOM 0 HG3 GLN A 47 6.209 15.295 -6.434 1.00 60.44 H new ATOM 0 HE21 GLN A 47 5.178 14.487 -8.356 1.00 12.40 H new ATOM 0 HE22 GLN A 47 3.439 14.689 -8.596 1.00 12.40 H new ATOM 814 N GLY A 48 6.548 12.842 -2.299 1.00 51.13 N ATOM 815 CA GLY A 48 6.450 13.077 -0.874 1.00 0.12 C ATOM 816 C GLY A 48 5.076 13.547 -0.453 1.00 71.13 C ATOM 817 O GLY A 48 4.940 14.310 0.503 1.00 2.31 O ATOM 0 H GLY A 48 6.363 11.881 -2.586 1.00 51.13 H new ATOM 0 HA2 GLY A 48 6.694 12.158 -0.341 1.00 0.12 H new ATOM 0 HA3 GLY A 48 7.190 13.822 -0.581 1.00 0.12 H new ATOM 821 N LYS A 49 4.050 13.086 -1.153 1.00 44.55 N ATOM 822 CA LYS A 49 2.685 13.503 -0.851 1.00 4.11 C ATOM 823 C LYS A 49 1.808 12.305 -0.527 1.00 61.24 C ATOM 824 O LYS A 49 0.592 12.434 -0.386 1.00 13.14 O ATOM 825 CB LYS A 49 2.073 14.265 -2.021 1.00 21.01 C ATOM 826 CG LYS A 49 1.951 13.444 -3.296 1.00 43.41 C ATOM 827 CD LYS A 49 0.759 13.891 -4.132 1.00 50.35 C ATOM 828 CE LYS A 49 -0.557 13.562 -3.436 1.00 43.42 C ATOM 829 NZ LYS A 49 -1.736 13.981 -4.238 1.00 3.24 N ATOM 0 H LYS A 49 4.133 12.428 -1.928 1.00 44.55 H new ATOM 0 HA LYS A 49 2.734 14.159 0.018 1.00 4.11 H new ATOM 0 HB2 LYS A 49 1.083 14.620 -1.733 1.00 21.01 H new ATOM 0 HB3 LYS A 49 2.681 15.147 -2.225 1.00 21.01 H new ATOM 0 HG2 LYS A 49 2.865 13.541 -3.882 1.00 43.41 H new ATOM 0 HG3 LYS A 49 1.845 12.389 -3.043 1.00 43.41 H new ATOM 0 HD2 LYS A 49 0.820 14.964 -4.312 1.00 50.35 H new ATOM 0 HD3 LYS A 49 0.791 13.402 -5.106 1.00 50.35 H new ATOM 0 HE2 LYS A 49 -0.609 12.489 -3.249 1.00 43.42 H new ATOM 0 HE3 LYS A 49 -0.586 14.056 -2.465 1.00 43.42 H new ATOM 0 HZ1 LYS A 49 -2.608 13.738 -3.726 1.00 3.24 H new ATOM 0 HZ2 LYS A 49 -1.702 15.009 -4.395 1.00 3.24 H new ATOM 0 HZ3 LYS A 49 -1.724 13.490 -5.155 1.00 3.24 H new ATOM 843 N LEU A 50 2.432 11.146 -0.426 1.00 22.14 N ATOM 844 CA LEU A 50 1.713 9.913 -0.129 1.00 31.41 C ATOM 845 C LEU A 50 0.995 10.017 1.226 1.00 31.15 C ATOM 846 O LEU A 50 1.556 10.530 2.197 1.00 15.14 O ATOM 847 CB LEU A 50 2.705 8.736 -0.123 1.00 41.54 C ATOM 848 CG LEU A 50 2.652 7.803 -1.335 1.00 72.14 C ATOM 849 CD1 LEU A 50 3.585 6.620 -1.130 1.00 11.33 C ATOM 850 CD2 LEU A 50 1.236 7.322 -1.594 1.00 53.53 C ATOM 0 H LEU A 50 3.438 11.029 -0.545 1.00 22.14 H new ATOM 0 HA LEU A 50 0.958 9.745 -0.897 1.00 31.41 H new ATOM 0 HB2 LEU A 50 3.715 9.139 -0.045 1.00 41.54 H new ATOM 0 HB3 LEU A 50 2.528 8.143 0.774 1.00 41.54 H new ATOM 0 HG LEU A 50 2.981 8.364 -2.209 1.00 72.14 H new ATOM 0 HD11 LEU A 50 3.538 5.964 -1.999 1.00 11.33 H new ATOM 0 HD12 LEU A 50 4.606 6.980 -1.002 1.00 11.33 H new ATOM 0 HD13 LEU A 50 3.281 6.067 -0.241 1.00 11.33 H new ATOM 0 HD21 LEU A 50 1.229 6.661 -2.461 1.00 53.53 H new ATOM 0 HD22 LEU A 50 0.870 6.780 -0.722 1.00 53.53 H new ATOM 0 HD23 LEU A 50 0.590 8.179 -1.786 1.00 53.53 H new ATOM 862 N PRO A 51 -0.251 9.506 1.303 1.00 53.22 N ATOM 863 CA PRO A 51 -1.064 9.551 2.525 1.00 74.32 C ATOM 864 C PRO A 51 -0.427 8.811 3.688 1.00 22.34 C ATOM 865 O PRO A 51 0.020 7.666 3.545 1.00 21.30 O ATOM 866 CB PRO A 51 -2.373 8.864 2.126 1.00 55.23 C ATOM 867 CG PRO A 51 -2.419 8.961 0.643 1.00 1.31 C ATOM 868 CD PRO A 51 -0.993 8.912 0.184 1.00 14.31 C ATOM 0 HA PRO A 51 -1.189 10.577 2.872 1.00 74.32 H new ATOM 0 HB2 PRO A 51 -2.390 7.825 2.455 1.00 55.23 H new ATOM 0 HB3 PRO A 51 -3.232 9.356 2.581 1.00 55.23 H new ATOM 0 HG2 PRO A 51 -2.995 8.141 0.216 1.00 1.31 H new ATOM 0 HG3 PRO A 51 -2.900 9.887 0.327 1.00 1.31 H new ATOM 0 HD2 PRO A 51 -0.670 7.890 -0.014 1.00 14.31 H new ATOM 0 HD3 PRO A 51 -0.849 9.476 -0.738 1.00 14.31 H new ATOM 876 N ASN A 52 -0.396 9.473 4.831 1.00 14.44 N ATOM 877 CA ASN A 52 0.162 8.905 6.047 1.00 61.51 C ATOM 878 C ASN A 52 -0.743 7.822 6.620 1.00 3.20 C ATOM 879 O ASN A 52 -0.256 6.797 7.092 1.00 64.31 O ATOM 880 CB ASN A 52 0.398 10.003 7.082 1.00 44.11 C ATOM 881 CG ASN A 52 0.834 9.455 8.426 1.00 30.10 C ATOM 882 OD1 ASN A 52 2.020 9.217 8.662 1.00 43.23 O ATOM 883 ND2 ASN A 52 -0.122 9.269 9.319 1.00 34.42 N ATOM 0 H ASN A 52 -0.757 10.420 4.943 1.00 14.44 H new ATOM 0 HA ASN A 52 1.117 8.443 5.795 1.00 61.51 H new ATOM 0 HB2 ASN A 52 1.158 10.690 6.710 1.00 44.11 H new ATOM 0 HB3 ASN A 52 -0.518 10.580 7.209 1.00 44.11 H new ATOM 0 HD21 ASN A 52 0.109 8.915 10.247 1.00 34.42 H new ATOM 0 HD22 ASN A 52 -1.091 9.480 9.080 1.00 34.42 H new ATOM 890 N ASP A 53 -2.057 8.043 6.572 1.00 34.43 N ATOM 891 CA ASP A 53 -3.007 7.060 7.103 1.00 3.14 C ATOM 892 C ASP A 53 -2.825 5.726 6.399 1.00 52.50 C ATOM 893 O ASP A 53 -2.595 4.699 7.033 1.00 24.45 O ATOM 894 CB ASP A 53 -4.451 7.528 6.906 1.00 25.31 C ATOM 895 CG ASP A 53 -4.771 8.812 7.637 1.00 21.40 C ATOM 896 OD1 ASP A 53 -4.733 8.817 8.886 1.00 64.14 O ATOM 897 OD2 ASP A 53 -5.071 9.821 6.964 1.00 32.34 O ATOM 0 H ASP A 53 -2.485 8.881 6.177 1.00 34.43 H new ATOM 0 HA ASP A 53 -2.810 6.950 8.170 1.00 3.14 H new ATOM 0 HB2 ASP A 53 -4.637 7.669 5.841 1.00 25.31 H new ATOM 0 HB3 ASP A 53 -5.129 6.746 7.248 1.00 25.31 H new ATOM 902 N ARG A 54 -2.886 5.772 5.075 1.00 64.34 N ATOM 903 CA ARG A 54 -2.656 4.602 4.238 1.00 35.44 C ATOM 904 C ARG A 54 -1.259 4.034 4.475 1.00 75.03 C ATOM 905 O ARG A 54 -1.073 2.819 4.524 1.00 50.30 O ATOM 906 CB ARG A 54 -2.829 4.982 2.769 1.00 25.13 C ATOM 907 CG ARG A 54 -2.412 3.889 1.802 1.00 41.32 C ATOM 908 CD ARG A 54 -1.575 4.469 0.683 1.00 63.32 C ATOM 909 NE ARG A 54 -0.504 5.310 1.221 1.00 3.43 N ATOM 910 CZ ARG A 54 0.791 5.091 1.024 1.00 25.22 C ATOM 911 NH1 ARG A 54 1.190 4.135 0.195 1.00 22.41 N ATOM 912 NH2 ARG A 54 1.688 5.862 1.631 1.00 21.51 N ATOM 0 H ARG A 54 -3.096 6.621 4.551 1.00 64.34 H new ATOM 0 HA ARG A 54 -3.384 3.834 4.500 1.00 35.44 H new ATOM 0 HB2 ARG A 54 -3.874 5.235 2.589 1.00 25.13 H new ATOM 0 HB3 ARG A 54 -2.244 5.879 2.564 1.00 25.13 H new ATOM 0 HG2 ARG A 54 -1.844 3.123 2.331 1.00 41.32 H new ATOM 0 HG3 ARG A 54 -3.296 3.402 1.390 1.00 41.32 H new ATOM 0 HD2 ARG A 54 -1.147 3.663 0.087 1.00 63.32 H new ATOM 0 HD3 ARG A 54 -2.206 5.057 0.017 1.00 63.32 H new ATOM 0 HE ARG A 54 -0.770 6.118 1.784 1.00 3.43 H new ATOM 0 HH11 ARG A 54 0.501 3.564 -0.295 1.00 22.41 H new ATOM 0 HH12 ARG A 54 2.186 3.971 0.047 1.00 22.41 H new ATOM 0 HH21 ARG A 54 1.380 6.617 2.244 1.00 21.51 H new ATOM 0 HH22 ARG A 54 2.684 5.699 1.484 1.00 21.51 H new ATOM 926 N ARG A 55 -0.285 4.929 4.630 1.00 53.22 N ATOM 927 CA ARG A 55 1.095 4.538 4.909 1.00 71.21 C ATOM 928 C ARG A 55 1.163 3.668 6.152 1.00 51.31 C ATOM 929 O ARG A 55 1.766 2.591 6.145 1.00 14.14 O ATOM 930 CB ARG A 55 1.955 5.779 5.132 1.00 44.33 C ATOM 931 CG ARG A 55 3.376 5.471 5.566 1.00 55.14 C ATOM 932 CD ARG A 55 4.006 6.665 6.248 1.00 70.53 C ATOM 933 NE ARG A 55 5.447 6.505 6.415 1.00 33.44 N ATOM 934 CZ ARG A 55 6.344 7.432 6.076 1.00 62.32 C ATOM 935 NH1 ARG A 55 5.953 8.568 5.506 1.00 60.53 N ATOM 936 NH2 ARG A 55 7.635 7.219 6.306 1.00 20.14 N ATOM 0 H ARG A 55 -0.428 5.937 4.566 1.00 53.22 H new ATOM 0 HA ARG A 55 1.467 3.976 4.053 1.00 71.21 H new ATOM 0 HB2 ARG A 55 1.985 6.359 4.210 1.00 44.33 H new ATOM 0 HB3 ARG A 55 1.482 6.406 5.888 1.00 44.33 H new ATOM 0 HG2 ARG A 55 3.376 4.618 6.245 1.00 55.14 H new ATOM 0 HG3 ARG A 55 3.972 5.187 4.698 1.00 55.14 H new ATOM 0 HD2 ARG A 55 3.807 7.563 5.663 1.00 70.53 H new ATOM 0 HD3 ARG A 55 3.542 6.811 7.224 1.00 70.53 H new ATOM 0 HE ARG A 55 5.789 5.631 6.815 1.00 33.44 H new ATOM 0 HH11 ARG A 55 4.963 8.734 5.326 1.00 60.53 H new ATOM 0 HH12 ARG A 55 6.643 9.274 5.249 1.00 60.53 H new ATOM 0 HH21 ARG A 55 7.939 6.348 6.741 1.00 20.14 H new ATOM 0 HH22 ARG A 55 8.323 7.927 6.047 1.00 20.14 H new ATOM 950 N LEU A 56 0.539 4.147 7.217 1.00 2.50 N ATOM 951 CA LEU A 56 0.586 3.460 8.486 1.00 32.35 C ATOM 952 C LEU A 56 -0.174 2.137 8.408 1.00 61.52 C ATOM 953 O LEU A 56 0.234 1.143 9.003 1.00 21.10 O ATOM 954 CB LEU A 56 0.009 4.339 9.598 1.00 75.23 C ATOM 955 CG LEU A 56 0.300 3.859 11.023 1.00 32.32 C ATOM 956 CD1 LEU A 56 1.800 3.800 11.280 1.00 53.24 C ATOM 957 CD2 LEU A 56 -0.380 4.769 12.035 1.00 32.40 C ATOM 0 H LEU A 56 -0.005 5.010 7.222 1.00 2.50 H new ATOM 0 HA LEU A 56 1.629 3.248 8.720 1.00 32.35 H new ATOM 0 HB2 LEU A 56 0.404 5.348 9.484 1.00 75.23 H new ATOM 0 HB3 LEU A 56 -1.071 4.402 9.466 1.00 75.23 H new ATOM 0 HG LEU A 56 -0.102 2.852 11.134 1.00 32.32 H new ATOM 0 HD11 LEU A 56 1.981 3.456 12.298 1.00 53.24 H new ATOM 0 HD12 LEU A 56 2.263 3.109 10.576 1.00 53.24 H new ATOM 0 HD13 LEU A 56 2.231 4.793 11.150 1.00 53.24 H new ATOM 0 HD21 LEU A 56 -0.165 4.416 13.044 1.00 32.40 H new ATOM 0 HD22 LEU A 56 -0.006 5.786 11.919 1.00 32.40 H new ATOM 0 HD23 LEU A 56 -1.457 4.757 11.869 1.00 32.40 H new ATOM 969 N LEU A 57 -1.274 2.132 7.654 1.00 34.20 N ATOM 970 CA LEU A 57 -2.082 0.926 7.480 1.00 12.01 C ATOM 971 C LEU A 57 -1.272 -0.177 6.802 1.00 61.03 C ATOM 972 O LEU A 57 -1.464 -1.361 7.081 1.00 75.01 O ATOM 973 CB LEU A 57 -3.340 1.218 6.653 1.00 62.31 C ATOM 974 CG LEU A 57 -4.280 2.284 7.224 1.00 44.50 C ATOM 975 CD1 LEU A 57 -5.541 2.381 6.385 1.00 10.12 C ATOM 976 CD2 LEU A 57 -4.627 1.993 8.674 1.00 63.31 C ATOM 0 H LEU A 57 -1.625 2.949 7.155 1.00 34.20 H new ATOM 0 HA LEU A 57 -2.384 0.590 8.472 1.00 12.01 H new ATOM 0 HB2 LEU A 57 -3.032 1.529 5.655 1.00 62.31 H new ATOM 0 HB3 LEU A 57 -3.900 0.290 6.539 1.00 62.31 H new ATOM 0 HG LEU A 57 -3.762 3.242 7.190 1.00 44.50 H new ATOM 0 HD11 LEU A 57 -6.199 3.143 6.804 1.00 10.12 H new ATOM 0 HD12 LEU A 57 -5.278 2.651 5.362 1.00 10.12 H new ATOM 0 HD13 LEU A 57 -6.053 1.419 6.386 1.00 10.12 H new ATOM 0 HD21 LEU A 57 -5.295 2.767 9.051 1.00 63.31 H new ATOM 0 HD22 LEU A 57 -5.120 1.023 8.743 1.00 63.31 H new ATOM 0 HD23 LEU A 57 -3.715 1.979 9.271 1.00 63.31 H new ATOM 988 N LEU A 58 -0.372 0.217 5.911 1.00 24.41 N ATOM 989 CA LEU A 58 0.483 -0.741 5.220 1.00 33.02 C ATOM 990 C LEU A 58 1.518 -1.314 6.177 1.00 22.54 C ATOM 991 O LEU A 58 1.794 -2.512 6.172 1.00 21.54 O ATOM 992 CB LEU A 58 1.175 -0.089 4.022 1.00 44.52 C ATOM 993 CG LEU A 58 0.231 0.497 2.970 1.00 73.30 C ATOM 994 CD1 LEU A 58 1.010 0.989 1.764 1.00 33.22 C ATOM 995 CD2 LEU A 58 -0.805 -0.529 2.546 1.00 71.33 C ATOM 0 H LEU A 58 -0.215 1.190 5.650 1.00 24.41 H new ATOM 0 HA LEU A 58 -0.145 -1.553 4.853 1.00 33.02 H new ATOM 0 HB2 LEU A 58 1.827 0.705 4.386 1.00 44.52 H new ATOM 0 HB3 LEU A 58 1.814 -0.831 3.542 1.00 44.52 H new ATOM 0 HG LEU A 58 -0.287 1.346 3.417 1.00 73.30 H new ATOM 0 HD11 LEU A 58 0.320 1.402 1.028 1.00 33.22 H new ATOM 0 HD12 LEU A 58 1.713 1.762 2.075 1.00 33.22 H new ATOM 0 HD13 LEU A 58 1.558 0.157 1.321 1.00 33.22 H new ATOM 0 HD21 LEU A 58 -1.466 -0.091 1.798 1.00 71.33 H new ATOM 0 HD22 LEU A 58 -0.303 -1.399 2.123 1.00 71.33 H new ATOM 0 HD23 LEU A 58 -1.391 -0.834 3.413 1.00 71.33 H new ATOM 1007 N ASP A 59 2.077 -0.455 7.013 1.00 54.42 N ATOM 1008 CA ASP A 59 3.047 -0.883 8.014 1.00 54.23 C ATOM 1009 C ASP A 59 2.383 -1.810 9.032 1.00 54.14 C ATOM 1010 O ASP A 59 3.013 -2.728 9.558 1.00 54.22 O ATOM 1011 CB ASP A 59 3.660 0.331 8.712 1.00 10.00 C ATOM 1012 CG ASP A 59 4.636 -0.045 9.809 1.00 32.22 C ATOM 1013 OD1 ASP A 59 5.697 -0.628 9.503 1.00 34.11 O ATOM 1014 OD2 ASP A 59 4.359 0.273 10.986 1.00 72.41 O ATOM 0 H ASP A 59 1.877 0.545 7.020 1.00 54.42 H new ATOM 0 HA ASP A 59 3.845 -1.433 7.516 1.00 54.23 H new ATOM 0 HB2 ASP A 59 4.172 0.947 7.973 1.00 10.00 H new ATOM 0 HB3 ASP A 59 2.862 0.940 9.137 1.00 10.00 H new ATOM 1019 N LYS A 60 1.097 -1.570 9.285 1.00 63.11 N ATOM 1020 CA LYS A 60 0.305 -2.402 10.173 1.00 65.12 C ATOM 1021 C LYS A 60 0.266 -3.854 9.700 1.00 63.53 C ATOM 1022 O LYS A 60 0.492 -4.776 10.485 1.00 42.21 O ATOM 1023 CB LYS A 60 -1.109 -1.838 10.251 1.00 14.13 C ATOM 1024 CG LYS A 60 -1.263 -0.708 11.253 1.00 42.00 C ATOM 1025 CD LYS A 60 -1.065 -1.196 12.677 1.00 63.15 C ATOM 1026 CE LYS A 60 -1.200 -0.062 13.677 1.00 51.11 C ATOM 1027 NZ LYS A 60 -1.176 -0.551 15.081 1.00 5.42 N ATOM 0 H LYS A 60 0.580 -0.791 8.877 1.00 63.11 H new ATOM 0 HA LYS A 60 0.767 -2.394 11.160 1.00 65.12 H new ATOM 0 HB2 LYS A 60 -1.402 -1.479 9.264 1.00 14.13 H new ATOM 0 HB3 LYS A 60 -1.797 -2.641 10.515 1.00 14.13 H new ATOM 0 HG2 LYS A 60 -0.539 0.077 11.032 1.00 42.00 H new ATOM 0 HG3 LYS A 60 -2.254 -0.265 11.154 1.00 42.00 H new ATOM 0 HD2 LYS A 60 -1.798 -1.971 12.903 1.00 63.15 H new ATOM 0 HD3 LYS A 60 -0.080 -1.652 12.773 1.00 63.15 H new ATOM 0 HE2 LYS A 60 -0.389 0.651 13.528 1.00 51.11 H new ATOM 0 HE3 LYS A 60 -2.132 0.472 13.495 1.00 51.11 H new ATOM 0 HZ1 LYS A 60 -1.271 0.255 15.731 1.00 5.42 H new ATOM 0 HZ2 LYS A 60 -1.965 -1.212 15.232 1.00 5.42 H new ATOM 0 HZ3 LYS A 60 -0.276 -1.039 15.263 1.00 5.42 H new ATOM 1041 N ILE A 61 -0.005 -4.055 8.411 1.00 12.55 N ATOM 1042 CA ILE A 61 -0.096 -5.404 7.860 1.00 55.51 C ATOM 1043 C ILE A 61 1.288 -6.010 7.632 1.00 44.42 C ATOM 1044 O ILE A 61 1.416 -7.199 7.341 1.00 2.01 O ATOM 1045 CB ILE A 61 -0.907 -5.448 6.546 1.00 13.31 C ATOM 1046 CG1 ILE A 61 -0.340 -4.464 5.516 1.00 74.43 C ATOM 1047 CG2 ILE A 61 -2.373 -5.153 6.826 1.00 4.24 C ATOM 1048 CD1 ILE A 61 -1.027 -4.528 4.169 1.00 41.53 C ATOM 0 H ILE A 61 -0.164 -3.308 7.735 1.00 12.55 H new ATOM 0 HA ILE A 61 -0.625 -6.000 8.604 1.00 55.51 H new ATOM 0 HB ILE A 61 -0.827 -6.450 6.125 1.00 13.31 H new ATOM 0 HG12 ILE A 61 -0.425 -3.451 5.909 1.00 74.43 H new ATOM 0 HG13 ILE A 61 0.723 -4.665 5.382 1.00 74.43 H new ATOM 0 HG21 ILE A 61 -2.936 -5.187 5.893 1.00 4.24 H new ATOM 0 HG22 ILE A 61 -2.769 -5.899 7.515 1.00 4.24 H new ATOM 0 HG23 ILE A 61 -2.466 -4.162 7.270 1.00 4.24 H new ATOM 0 HD11 ILE A 61 -0.572 -3.804 3.494 1.00 41.53 H new ATOM 0 HD12 ILE A 61 -0.919 -5.530 3.753 1.00 41.53 H new ATOM 0 HD13 ILE A 61 -2.085 -4.297 4.289 1.00 41.53 H new ATOM 1060 N GLY A 62 2.324 -5.189 7.764 1.00 1.25 N ATOM 1061 CA GLY A 62 3.682 -5.696 7.683 1.00 31.44 C ATOM 1062 C GLY A 62 4.393 -5.317 6.402 1.00 61.14 C ATOM 1063 O GLY A 62 5.441 -5.880 6.082 1.00 65.50 O ATOM 0 H GLY A 62 2.249 -4.185 7.925 1.00 1.25 H new ATOM 0 HA2 GLY A 62 4.253 -5.319 8.531 1.00 31.44 H new ATOM 0 HA3 GLY A 62 3.662 -6.782 7.770 1.00 31.44 H new ATOM 1067 N PHE A 63 3.838 -4.366 5.667 1.00 23.13 N ATOM 1068 CA PHE A 63 4.473 -3.893 4.443 1.00 74.13 C ATOM 1069 C PHE A 63 5.694 -3.055 4.786 1.00 60.21 C ATOM 1070 O PHE A 63 5.604 -2.087 5.542 1.00 11.23 O ATOM 1071 CB PHE A 63 3.484 -3.079 3.602 1.00 13.33 C ATOM 1072 CG PHE A 63 4.035 -2.632 2.275 1.00 53.43 C ATOM 1073 CD1 PHE A 63 4.072 -3.505 1.199 1.00 45.34 C ATOM 1074 CD2 PHE A 63 4.514 -1.343 2.103 1.00 2.52 C ATOM 1075 CE1 PHE A 63 4.576 -3.099 -0.023 1.00 74.43 C ATOM 1076 CE2 PHE A 63 5.021 -0.931 0.885 1.00 22.31 C ATOM 1077 CZ PHE A 63 5.052 -1.810 -0.180 1.00 32.41 C ATOM 0 H PHE A 63 2.955 -3.908 5.893 1.00 23.13 H new ATOM 0 HA PHE A 63 4.789 -4.755 3.856 1.00 74.13 H new ATOM 0 HB2 PHE A 63 2.590 -3.678 3.430 1.00 13.33 H new ATOM 0 HB3 PHE A 63 3.175 -2.202 4.170 1.00 13.33 H new ATOM 0 HD1 PHE A 63 3.703 -4.513 1.316 1.00 45.34 H new ATOM 0 HD2 PHE A 63 4.491 -0.651 2.932 1.00 2.52 H new ATOM 0 HE1 PHE A 63 4.598 -3.788 -0.854 1.00 74.43 H new ATOM 0 HE2 PHE A 63 5.392 0.076 0.766 1.00 22.31 H new ATOM 0 HZ PHE A 63 5.447 -1.491 -1.133 1.00 32.41 H new ATOM 1087 N VAL A 64 6.833 -3.446 4.245 1.00 54.22 N ATOM 1088 CA VAL A 64 8.086 -2.786 4.541 1.00 43.55 C ATOM 1089 C VAL A 64 8.298 -1.585 3.621 1.00 74.41 C ATOM 1090 O VAL A 64 8.087 -1.666 2.409 1.00 4.22 O ATOM 1091 CB VAL A 64 9.269 -3.777 4.430 1.00 24.21 C ATOM 1092 CG1 VAL A 64 9.425 -4.306 3.011 1.00 2.53 C ATOM 1093 CG2 VAL A 64 10.559 -3.142 4.922 1.00 32.24 C ATOM 0 H VAL A 64 6.913 -4.226 3.592 1.00 54.22 H new ATOM 0 HA VAL A 64 8.042 -2.423 5.568 1.00 43.55 H new ATOM 0 HB VAL A 64 9.045 -4.628 5.073 1.00 24.21 H new ATOM 0 HG11 VAL A 64 10.265 -4.999 2.971 1.00 2.53 H new ATOM 0 HG12 VAL A 64 8.513 -4.824 2.714 1.00 2.53 H new ATOM 0 HG13 VAL A 64 9.608 -3.474 2.331 1.00 2.53 H new ATOM 0 HG21 VAL A 64 11.375 -3.860 4.833 1.00 32.24 H new ATOM 0 HG22 VAL A 64 10.783 -2.261 4.320 1.00 32.24 H new ATOM 0 HG23 VAL A 64 10.445 -2.849 5.966 1.00 32.24 H new