USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=13 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 44 MET CE :methyl 165:sc= -1.91 (180deg=-2.18) USER MOD Set 1.2: A 47 GLN : amide:sc= -1.1 X(o=-3,f=-3.3) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -169:sc= 1.21 (180deg=0) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc= 1.09 USER MOD Single : A 10 MET CE :methyl -104:sc= -2.88! (180deg=-6.43!) USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.25 (180deg=1.03) USER MOD Single : A 12 ASN : amide:sc= -1.48 K(o=-1.5,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0373) USER MOD Single : A 18 SER OG : rot -86:sc= 1.15 USER MOD Single : A 33 ASN : amide:sc= 1.14 K(o=1.1,f=-0.028) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.481 X(o=-0.48,f=-0.12) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.607 K(o=0.61,f=-0.79) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0186) USER MOD Single : A 49 LYS NZ :NH3+ 169:sc=-0.00564 (180deg=-0.109) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=-0.0089) USER MOD Single : A 60 LYS NZ :NH3+ 167:sc= -0.0311 (180deg=-0.221) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -10.346 1.887 -2.176 1.00 4.32 N ATOM 124 CA TRP A 9 -9.357 1.776 -1.110 1.00 4.45 C ATOM 125 C TRP A 9 -9.667 0.567 -0.236 1.00 52.31 C ATOM 126 O TRP A 9 -8.797 -0.239 0.066 1.00 32.45 O ATOM 127 CB TRP A 9 -9.345 3.063 -0.272 1.00 2.30 C ATOM 128 CG TRP A 9 -8.595 2.961 1.029 1.00 34.05 C ATOM 129 CD1 TRP A 9 -9.034 3.389 2.251 1.00 1.13 C ATOM 130 CD2 TRP A 9 -7.293 2.389 1.251 1.00 45.44 C ATOM 131 NE1 TRP A 9 -8.087 3.131 3.209 1.00 34.30 N ATOM 132 CE2 TRP A 9 -7.013 2.516 2.624 1.00 4.13 C ATOM 133 CE3 TRP A 9 -6.337 1.784 0.429 1.00 43.15 C ATOM 134 CZ2 TRP A 9 -5.827 2.062 3.191 1.00 1.43 C ATOM 135 CZ3 TRP A 9 -5.161 1.329 0.994 1.00 24.14 C ATOM 136 CH2 TRP A 9 -4.914 1.472 2.363 1.00 60.03 C ATOM 0 HA TRP A 9 -8.369 1.640 -1.549 1.00 4.45 H new ATOM 0 HB2 TRP A 9 -8.905 3.863 -0.867 1.00 2.30 H new ATOM 0 HB3 TRP A 9 -10.374 3.352 -0.060 1.00 2.30 H new ATOM 0 HD1 TRP A 9 -9.988 3.861 2.435 1.00 1.13 H new ATOM 0 HE1 TRP A 9 -8.170 3.361 4.199 1.00 34.30 H new ATOM 0 HE3 TRP A 9 -6.515 1.674 -0.631 1.00 43.15 H new ATOM 0 HZ2 TRP A 9 -5.634 2.172 4.248 1.00 1.43 H new ATOM 0 HZ3 TRP A 9 -4.420 0.855 0.368 1.00 24.14 H new ATOM 0 HH2 TRP A 9 -3.983 1.109 2.774 1.00 60.03 H new ATOM 147 N MET A 10 -10.926 0.431 0.137 1.00 24.43 N ATOM 148 CA MET A 10 -11.360 -0.709 0.932 1.00 64.14 C ATOM 149 C MET A 10 -11.233 -2.004 0.136 1.00 22.31 C ATOM 150 O MET A 10 -11.119 -3.086 0.705 1.00 62.23 O ATOM 151 CB MET A 10 -12.798 -0.509 1.408 1.00 61.43 C ATOM 152 CG MET A 10 -12.958 0.551 2.492 1.00 13.44 C ATOM 153 SD MET A 10 -12.240 0.068 4.083 1.00 34.34 S ATOM 154 CE MET A 10 -10.493 0.356 3.809 1.00 61.10 C ATOM 0 H MET A 10 -11.667 1.093 -0.096 1.00 24.43 H new ATOM 0 HA MET A 10 -10.713 -0.784 1.806 1.00 64.14 H new ATOM 0 HB2 MET A 10 -13.416 -0.234 0.553 1.00 61.43 H new ATOM 0 HB3 MET A 10 -13.179 -1.458 1.785 1.00 61.43 H new ATOM 0 HG2 MET A 10 -12.490 1.476 2.157 1.00 13.44 H new ATOM 0 HG3 MET A 10 -14.018 0.762 2.630 1.00 13.44 H new ATOM 0 HE1 MET A 10 -9.987 -0.597 3.655 1.00 61.10 H new ATOM 0 HE2 MET A 10 -10.362 0.984 2.928 1.00 61.10 H new ATOM 0 HE3 MET A 10 -10.066 0.857 4.678 1.00 61.10 H new ATOM 164 N LYS A 11 -11.254 -1.881 -1.183 1.00 71.52 N ATOM 165 CA LYS A 11 -11.126 -3.029 -2.068 1.00 62.43 C ATOM 166 C LYS A 11 -9.659 -3.446 -2.191 1.00 11.30 C ATOM 167 O LYS A 11 -9.320 -4.615 -2.006 1.00 4.23 O ATOM 168 CB LYS A 11 -11.716 -2.694 -3.448 1.00 74.11 C ATOM 169 CG LYS A 11 -11.920 -3.895 -4.369 1.00 40.12 C ATOM 170 CD LYS A 11 -10.639 -4.344 -5.063 1.00 44.34 C ATOM 171 CE LYS A 11 -10.110 -3.284 -6.016 1.00 22.25 C ATOM 172 NZ LYS A 11 -9.013 -3.806 -6.873 1.00 71.30 N ATOM 0 H LYS A 11 -11.359 -0.989 -1.667 1.00 71.52 H new ATOM 0 HA LYS A 11 -11.682 -3.867 -1.646 1.00 62.43 H new ATOM 0 HB2 LYS A 11 -12.675 -2.197 -3.306 1.00 74.11 H new ATOM 0 HB3 LYS A 11 -11.058 -1.981 -3.945 1.00 74.11 H new ATOM 0 HG2 LYS A 11 -12.321 -4.726 -3.789 1.00 40.12 H new ATOM 0 HG3 LYS A 11 -12.665 -3.644 -5.123 1.00 40.12 H new ATOM 0 HD2 LYS A 11 -9.880 -4.570 -4.314 1.00 44.34 H new ATOM 0 HD3 LYS A 11 -10.828 -5.266 -5.614 1.00 44.34 H new ATOM 0 HE2 LYS A 11 -10.923 -2.924 -6.646 1.00 22.25 H new ATOM 0 HE3 LYS A 11 -9.748 -2.430 -5.444 1.00 22.25 H new ATOM 0 HZ1 LYS A 11 -8.634 -3.035 -7.460 1.00 71.30 H new ATOM 0 HZ2 LYS A 11 -8.255 -4.188 -6.272 1.00 71.30 H new ATOM 0 HZ3 LYS A 11 -9.381 -4.560 -7.487 1.00 71.30 H new ATOM 186 N ASN A 12 -8.788 -2.490 -2.508 1.00 71.33 N ATOM 187 CA ASN A 12 -7.381 -2.794 -2.744 1.00 21.12 C ATOM 188 C ASN A 12 -6.598 -2.998 -1.445 1.00 33.34 C ATOM 189 O ASN A 12 -5.582 -3.689 -1.441 1.00 22.41 O ATOM 190 CB ASN A 12 -6.725 -1.718 -3.622 1.00 2.04 C ATOM 191 CG ASN A 12 -6.840 -0.305 -3.073 1.00 35.13 C ATOM 192 OD1 ASN A 12 -6.796 -0.077 -1.872 1.00 31.42 O ATOM 193 ND2 ASN A 12 -7.009 0.659 -3.962 1.00 21.12 N ATOM 0 H ASN A 12 -9.031 -1.504 -2.607 1.00 71.33 H new ATOM 0 HA ASN A 12 -7.349 -3.742 -3.281 1.00 21.12 H new ATOM 0 HB2 ASN A 12 -5.670 -1.962 -3.747 1.00 2.04 H new ATOM 0 HB3 ASN A 12 -7.179 -1.748 -4.613 1.00 2.04 H new ATOM 0 HD21 ASN A 12 -7.107 1.626 -3.653 1.00 21.12 H new ATOM 0 HD22 ASN A 12 -7.041 0.436 -4.957 1.00 21.12 H new ATOM 200 N TYR A 13 -7.062 -2.408 -0.346 1.00 32.12 N ATOM 201 CA TYR A 13 -6.405 -2.596 0.947 1.00 33.10 C ATOM 202 C TYR A 13 -6.451 -4.058 1.367 1.00 73.24 C ATOM 203 O TYR A 13 -5.421 -4.649 1.679 1.00 34.33 O ATOM 204 CB TYR A 13 -7.035 -1.719 2.036 1.00 63.41 C ATOM 205 CG TYR A 13 -6.422 -1.925 3.408 1.00 12.12 C ATOM 206 CD1 TYR A 13 -5.064 -1.714 3.621 1.00 32.11 C ATOM 207 CD2 TYR A 13 -7.197 -2.348 4.484 1.00 14.45 C ATOM 208 CE1 TYR A 13 -4.496 -1.907 4.868 1.00 24.15 C ATOM 209 CE2 TYR A 13 -6.635 -2.545 5.734 1.00 72.33 C ATOM 210 CZ TYR A 13 -5.284 -2.326 5.920 1.00 34.34 C ATOM 211 OH TYR A 13 -4.718 -2.524 7.163 1.00 11.25 O ATOM 0 H TYR A 13 -7.882 -1.802 -0.323 1.00 32.12 H new ATOM 0 HA TYR A 13 -5.365 -2.292 0.828 1.00 33.10 H new ATOM 0 HB2 TYR A 13 -6.930 -0.671 1.754 1.00 63.41 H new ATOM 0 HB3 TYR A 13 -8.103 -1.930 2.089 1.00 63.41 H new ATOM 0 HD1 TYR A 13 -4.442 -1.394 2.799 1.00 32.11 H new ATOM 0 HD2 TYR A 13 -8.253 -2.525 4.342 1.00 14.45 H new ATOM 0 HE1 TYR A 13 -3.441 -1.730 5.017 1.00 24.15 H new ATOM 0 HE2 TYR A 13 -7.251 -2.869 6.560 1.00 72.33 H new ATOM 0 HH TYR A 13 -5.408 -2.817 7.794 1.00 11.25 H new ATOM 221 N GLU A 14 -7.639 -4.648 1.365 1.00 53.20 N ATOM 222 CA GLU A 14 -7.783 -6.062 1.697 1.00 73.11 C ATOM 223 C GLU A 14 -7.155 -6.925 0.606 1.00 24.55 C ATOM 224 O GLU A 14 -6.724 -8.055 0.850 1.00 73.53 O ATOM 225 CB GLU A 14 -9.257 -6.425 1.880 1.00 74.45 C ATOM 226 CG GLU A 14 -10.133 -6.020 0.709 1.00 0.43 C ATOM 227 CD GLU A 14 -11.537 -6.570 0.809 1.00 65.22 C ATOM 228 OE1 GLU A 14 -12.263 -6.201 1.753 1.00 15.24 O ATOM 229 OE2 GLU A 14 -11.918 -7.384 -0.057 1.00 10.22 O ATOM 0 H GLU A 14 -8.513 -4.174 1.139 1.00 53.20 H new ATOM 0 HA GLU A 14 -7.264 -6.252 2.637 1.00 73.11 H new ATOM 0 HB2 GLU A 14 -9.341 -7.501 2.031 1.00 74.45 H new ATOM 0 HB3 GLU A 14 -9.631 -5.946 2.785 1.00 74.45 H new ATOM 0 HG2 GLU A 14 -10.177 -4.932 0.653 1.00 0.43 H new ATOM 0 HG3 GLU A 14 -9.677 -6.368 -0.218 1.00 0.43 H new ATOM 236 N GLU A 15 -7.091 -6.366 -0.593 1.00 13.12 N ATOM 237 CA GLU A 15 -6.487 -7.036 -1.733 1.00 54.14 C ATOM 238 C GLU A 15 -4.978 -7.153 -1.526 1.00 32.42 C ATOM 239 O GLU A 15 -4.352 -8.118 -1.962 1.00 41.42 O ATOM 240 CB GLU A 15 -6.816 -6.255 -3.010 1.00 62.41 C ATOM 241 CG GLU A 15 -6.656 -7.043 -4.302 1.00 54.00 C ATOM 242 CD GLU A 15 -7.540 -6.503 -5.414 1.00 61.05 C ATOM 243 OE1 GLU A 15 -7.134 -5.552 -6.112 1.00 12.34 O ATOM 244 OE2 GLU A 15 -8.671 -7.014 -5.575 1.00 70.35 O ATOM 0 H GLU A 15 -7.456 -5.437 -0.802 1.00 13.12 H new ATOM 0 HA GLU A 15 -6.890 -8.044 -1.831 1.00 54.14 H new ATOM 0 HB2 GLU A 15 -7.843 -5.897 -2.945 1.00 62.41 H new ATOM 0 HB3 GLU A 15 -6.174 -5.375 -3.056 1.00 62.41 H new ATOM 0 HG2 GLU A 15 -5.614 -7.010 -4.620 1.00 54.00 H new ATOM 0 HG3 GLU A 15 -6.901 -8.090 -4.121 1.00 54.00 H new ATOM 251 N LEU A 16 -4.401 -6.172 -0.834 1.00 75.12 N ATOM 252 CA LEU A 16 -2.978 -6.184 -0.532 1.00 5.33 C ATOM 253 C LEU A 16 -2.742 -6.917 0.776 1.00 23.44 C ATOM 254 O LEU A 16 -1.779 -7.669 0.923 1.00 0.15 O ATOM 255 CB LEU A 16 -2.429 -4.757 -0.407 1.00 61.04 C ATOM 256 CG LEU A 16 -0.909 -4.674 -0.222 1.00 71.44 C ATOM 257 CD1 LEU A 16 -0.187 -5.180 -1.464 1.00 60.21 C ATOM 258 CD2 LEU A 16 -0.483 -3.256 0.111 1.00 22.30 C ATOM 0 H LEU A 16 -4.901 -5.360 -0.473 1.00 75.12 H new ATOM 0 HA LEU A 16 -2.462 -6.690 -1.348 1.00 5.33 H new ATOM 0 HB2 LEU A 16 -2.705 -4.196 -1.300 1.00 61.04 H new ATOM 0 HB3 LEU A 16 -2.912 -4.268 0.439 1.00 61.04 H new ATOM 0 HG LEU A 16 -0.633 -5.314 0.616 1.00 71.44 H new ATOM 0 HD11 LEU A 16 0.890 -5.112 -1.312 1.00 60.21 H new ATOM 0 HD12 LEU A 16 -0.463 -6.218 -1.648 1.00 60.21 H new ATOM 0 HD13 LEU A 16 -0.471 -4.572 -2.323 1.00 60.21 H new ATOM 0 HD21 LEU A 16 0.599 -3.221 0.238 1.00 22.30 H new ATOM 0 HD22 LEU A 16 -0.775 -2.589 -0.700 1.00 22.30 H new ATOM 0 HD23 LEU A 16 -0.967 -2.938 1.035 1.00 22.30 H new ATOM 270 N LYS A 17 -3.646 -6.683 1.718 1.00 23.34 N ATOM 271 CA LYS A 17 -3.570 -7.254 3.056 1.00 4.31 C ATOM 272 C LYS A 17 -3.420 -8.768 3.003 1.00 65.34 C ATOM 273 O LYS A 17 -2.513 -9.335 3.609 1.00 54.02 O ATOM 274 CB LYS A 17 -4.833 -6.883 3.829 1.00 33.01 C ATOM 275 CG LYS A 17 -4.763 -7.202 5.305 1.00 13.34 C ATOM 276 CD LYS A 17 -6.058 -6.841 6.014 1.00 65.44 C ATOM 277 CE LYS A 17 -5.915 -6.929 7.526 1.00 31.21 C ATOM 278 NZ LYS A 17 -5.530 -8.293 7.978 1.00 52.45 N ATOM 0 H LYS A 17 -4.460 -6.086 1.573 1.00 23.34 H new ATOM 0 HA LYS A 17 -2.691 -6.850 3.559 1.00 4.31 H new ATOM 0 HB2 LYS A 17 -5.022 -5.817 3.706 1.00 33.01 H new ATOM 0 HB3 LYS A 17 -5.682 -7.410 3.393 1.00 33.01 H new ATOM 0 HG2 LYS A 17 -4.557 -8.264 5.440 1.00 13.34 H new ATOM 0 HG3 LYS A 17 -3.935 -6.657 5.757 1.00 13.34 H new ATOM 0 HD2 LYS A 17 -6.356 -5.830 5.735 1.00 65.44 H new ATOM 0 HD3 LYS A 17 -6.852 -7.510 5.684 1.00 65.44 H new ATOM 0 HE2 LYS A 17 -5.165 -6.213 7.860 1.00 31.21 H new ATOM 0 HE3 LYS A 17 -6.857 -6.646 7.995 1.00 31.21 H new ATOM 0 HZ1 LYS A 17 -5.560 -8.336 9.017 1.00 52.45 H new ATOM 0 HZ2 LYS A 17 -6.194 -8.990 7.583 1.00 52.45 H new ATOM 0 HZ3 LYS A 17 -4.567 -8.508 7.650 1.00 52.45 H new ATOM 292 N SER A 18 -4.310 -9.407 2.260 1.00 21.23 N ATOM 293 CA SER A 18 -4.309 -10.858 2.118 1.00 31.52 C ATOM 294 C SER A 18 -3.007 -11.358 1.490 1.00 43.41 C ATOM 295 O SER A 18 -2.522 -12.440 1.822 1.00 22.43 O ATOM 296 CB SER A 18 -5.510 -11.295 1.274 1.00 13.15 C ATOM 297 OG SER A 18 -5.633 -10.489 0.113 1.00 11.31 O ATOM 0 H SER A 18 -5.051 -8.938 1.739 1.00 21.23 H new ATOM 0 HA SER A 18 -4.385 -11.299 3.112 1.00 31.52 H new ATOM 0 HB2 SER A 18 -5.396 -12.340 0.986 1.00 13.15 H new ATOM 0 HB3 SER A 18 -6.421 -11.226 1.868 1.00 13.15 H new ATOM 0 HG SER A 18 -6.148 -9.683 0.327 1.00 11.31 H new ATOM 303 N PHE A 19 -2.437 -10.562 0.593 1.00 45.22 N ATOM 304 CA PHE A 19 -1.215 -10.950 -0.100 1.00 75.13 C ATOM 305 C PHE A 19 -0.009 -10.816 0.831 1.00 12.42 C ATOM 306 O PHE A 19 0.794 -11.745 0.965 1.00 14.02 O ATOM 307 CB PHE A 19 -1.023 -10.093 -1.354 1.00 23.10 C ATOM 308 CG PHE A 19 -0.113 -10.710 -2.377 1.00 43.22 C ATOM 309 CD1 PHE A 19 1.261 -10.567 -2.288 1.00 24.33 C ATOM 310 CD2 PHE A 19 -0.640 -11.437 -3.432 1.00 52.23 C ATOM 311 CE1 PHE A 19 2.093 -11.136 -3.231 1.00 63.12 C ATOM 312 CE2 PHE A 19 0.188 -12.010 -4.379 1.00 25.40 C ATOM 313 CZ PHE A 19 1.556 -11.859 -4.277 1.00 2.30 C ATOM 0 H PHE A 19 -2.801 -9.646 0.329 1.00 45.22 H new ATOM 0 HA PHE A 19 -1.301 -11.994 -0.403 1.00 75.13 H new ATOM 0 HB2 PHE A 19 -1.996 -9.910 -1.810 1.00 23.10 H new ATOM 0 HB3 PHE A 19 -0.621 -9.123 -1.062 1.00 23.10 H new ATOM 0 HD1 PHE A 19 1.687 -10.004 -1.471 1.00 24.33 H new ATOM 0 HD2 PHE A 19 -1.710 -11.557 -3.515 1.00 52.23 H new ATOM 0 HE1 PHE A 19 3.163 -11.016 -3.150 1.00 63.12 H new ATOM 0 HE2 PHE A 19 -0.235 -12.575 -5.197 1.00 25.40 H new ATOM 0 HZ PHE A 19 2.206 -12.306 -5.015 1.00 2.30 H new ATOM 323 N VAL A 20 0.106 -9.660 1.480 1.00 54.23 N ATOM 324 CA VAL A 20 1.201 -9.399 2.408 1.00 44.43 C ATOM 325 C VAL A 20 1.143 -10.356 3.590 1.00 20.01 C ATOM 326 O VAL A 20 2.172 -10.811 4.077 1.00 22.44 O ATOM 327 CB VAL A 20 1.185 -7.939 2.915 1.00 34.55 C ATOM 328 CG1 VAL A 20 2.181 -7.738 4.050 1.00 24.23 C ATOM 329 CG2 VAL A 20 1.498 -6.989 1.773 1.00 63.42 C ATOM 0 H VAL A 20 -0.550 -8.886 1.379 1.00 54.23 H new ATOM 0 HA VAL A 20 2.131 -9.558 1.863 1.00 44.43 H new ATOM 0 HB VAL A 20 0.188 -7.725 3.299 1.00 34.55 H new ATOM 0 HG11 VAL A 20 2.146 -6.701 4.385 1.00 24.23 H new ATOM 0 HG12 VAL A 20 1.925 -8.396 4.880 1.00 24.23 H new ATOM 0 HG13 VAL A 20 3.186 -7.972 3.698 1.00 24.23 H new ATOM 0 HG21 VAL A 20 1.485 -5.963 2.140 1.00 63.42 H new ATOM 0 HG22 VAL A 20 2.485 -7.217 1.370 1.00 63.42 H new ATOM 0 HG23 VAL A 20 0.750 -7.104 0.989 1.00 63.42 H new ATOM 339 N ARG A 21 -0.069 -10.678 4.020 1.00 72.54 N ATOM 340 CA ARG A 21 -0.285 -11.611 5.123 1.00 22.24 C ATOM 341 C ARG A 21 0.434 -12.934 4.868 1.00 42.54 C ATOM 342 O ARG A 21 0.884 -13.603 5.797 1.00 43.53 O ATOM 343 CB ARG A 21 -1.783 -11.871 5.287 1.00 43.32 C ATOM 344 CG ARG A 21 -2.148 -12.699 6.507 1.00 53.22 C ATOM 345 CD ARG A 21 -3.608 -13.106 6.464 1.00 30.14 C ATOM 346 NE ARG A 21 -4.086 -13.606 7.750 1.00 50.22 N ATOM 347 CZ ARG A 21 -4.969 -14.596 7.886 1.00 45.22 C ATOM 348 NH1 ARG A 21 -5.408 -15.257 6.817 1.00 33.43 N ATOM 349 NH2 ARG A 21 -5.408 -14.930 9.093 1.00 30.10 N ATOM 0 H ARG A 21 -0.928 -10.303 3.618 1.00 72.54 H new ATOM 0 HA ARG A 21 0.118 -11.167 6.033 1.00 22.24 H new ATOM 0 HB2 ARG A 21 -2.301 -10.914 5.345 1.00 43.32 H new ATOM 0 HB3 ARG A 21 -2.151 -12.379 4.395 1.00 43.32 H new ATOM 0 HG2 ARG A 21 -1.519 -13.588 6.550 1.00 53.22 H new ATOM 0 HG3 ARG A 21 -1.952 -12.126 7.413 1.00 53.22 H new ATOM 0 HD2 ARG A 21 -4.212 -12.250 6.163 1.00 30.14 H new ATOM 0 HD3 ARG A 21 -3.745 -13.876 5.705 1.00 30.14 H new ATOM 0 HE ARG A 21 -3.722 -13.171 8.597 1.00 50.22 H new ATOM 0 HH11 ARG A 21 -5.069 -15.007 5.888 1.00 33.43 H new ATOM 0 HH12 ARG A 21 -6.083 -16.013 6.927 1.00 33.43 H new ATOM 0 HH21 ARG A 21 -5.070 -14.430 9.915 1.00 30.10 H new ATOM 0 HH22 ARG A 21 -6.083 -15.687 9.199 1.00 30.10 H new ATOM 363 N LYS A 22 0.563 -13.286 3.599 1.00 73.14 N ATOM 364 CA LYS A 22 1.105 -14.582 3.218 1.00 40.25 C ATOM 365 C LYS A 22 2.615 -14.528 2.992 1.00 3.41 C ATOM 366 O LYS A 22 3.367 -15.271 3.623 1.00 1.32 O ATOM 367 CB LYS A 22 0.414 -15.094 1.953 1.00 34.41 C ATOM 368 CG LYS A 22 0.773 -16.530 1.609 1.00 12.44 C ATOM 369 CD LYS A 22 0.187 -16.948 0.270 1.00 72.02 C ATOM 370 CE LYS A 22 0.520 -18.397 -0.047 1.00 41.42 C ATOM 371 NZ LYS A 22 0.124 -18.771 -1.428 1.00 10.12 N ATOM 0 H LYS A 22 0.299 -12.692 2.813 1.00 73.14 H new ATOM 0 HA LYS A 22 0.915 -15.267 4.044 1.00 40.25 H new ATOM 0 HB2 LYS A 22 -0.666 -15.018 2.081 1.00 34.41 H new ATOM 0 HB3 LYS A 22 0.682 -14.450 1.116 1.00 34.41 H new ATOM 0 HG2 LYS A 22 1.857 -16.638 1.582 1.00 12.44 H new ATOM 0 HG3 LYS A 22 0.406 -17.195 2.391 1.00 12.44 H new ATOM 0 HD2 LYS A 22 -0.895 -16.816 0.286 1.00 72.02 H new ATOM 0 HD3 LYS A 22 0.575 -16.302 -0.518 1.00 72.02 H new ATOM 0 HE2 LYS A 22 1.591 -18.559 0.079 1.00 41.42 H new ATOM 0 HE3 LYS A 22 0.013 -19.049 0.664 1.00 41.42 H new ATOM 0 HZ1 LYS A 22 0.194 -19.802 -1.542 1.00 10.12 H new ATOM 0 HZ2 LYS A 22 -0.856 -18.470 -1.602 1.00 10.12 H new ATOM 0 HZ3 LYS A 22 0.756 -18.303 -2.109 1.00 10.12 H new ATOM 385 N TYR A 23 3.066 -13.647 2.104 1.00 22.05 N ATOM 386 CA TYR A 23 4.466 -13.653 1.688 1.00 42.23 C ATOM 387 C TYR A 23 5.241 -12.537 2.362 1.00 41.23 C ATOM 388 O TYR A 23 6.438 -12.665 2.619 1.00 12.11 O ATOM 389 CB TYR A 23 4.591 -13.474 0.170 1.00 50.11 C ATOM 390 CG TYR A 23 3.886 -14.522 -0.659 1.00 11.22 C ATOM 391 CD1 TYR A 23 4.359 -15.825 -0.714 1.00 12.13 C ATOM 392 CD2 TYR A 23 2.761 -14.199 -1.407 1.00 30.24 C ATOM 393 CE1 TYR A 23 3.728 -16.778 -1.489 1.00 22.23 C ATOM 394 CE2 TYR A 23 2.124 -15.146 -2.181 1.00 65.54 C ATOM 395 CZ TYR A 23 2.611 -16.434 -2.221 1.00 3.34 C ATOM 396 OH TYR A 23 1.978 -17.381 -2.992 1.00 2.44 O ATOM 0 H TYR A 23 2.492 -12.928 1.663 1.00 22.05 H new ATOM 0 HA TYR A 23 4.879 -14.618 1.982 1.00 42.23 H new ATOM 0 HB2 TYR A 23 4.196 -12.494 -0.098 1.00 50.11 H new ATOM 0 HB3 TYR A 23 5.648 -13.475 -0.094 1.00 50.11 H new ATOM 0 HD1 TYR A 23 5.234 -16.098 -0.142 1.00 12.13 H new ATOM 0 HD2 TYR A 23 2.379 -13.189 -1.382 1.00 30.24 H new ATOM 0 HE1 TYR A 23 4.108 -17.789 -1.522 1.00 22.23 H new ATOM 0 HE2 TYR A 23 1.248 -14.879 -2.753 1.00 65.54 H new ATOM 0 HH TYR A 23 1.208 -16.975 -3.442 1.00 2.44 H new ATOM 406 N ARG A 24 4.529 -11.460 2.670 1.00 11.15 N ATOM 407 CA ARG A 24 5.141 -10.184 3.021 1.00 55.33 C ATOM 408 C ARG A 24 5.952 -9.651 1.850 1.00 23.12 C ATOM 409 O ARG A 24 7.046 -10.135 1.562 1.00 61.35 O ATOM 410 CB ARG A 24 5.998 -10.255 4.291 1.00 44.53 C ATOM 411 CG ARG A 24 5.209 -9.923 5.543 1.00 62.25 C ATOM 412 CD ARG A 24 4.357 -11.086 6.000 1.00 71.13 C ATOM 413 NE ARG A 24 5.044 -11.903 6.999 1.00 33.22 N ATOM 414 CZ ARG A 24 4.439 -12.780 7.793 1.00 61.14 C ATOM 415 NH1 ARG A 24 3.147 -13.046 7.641 1.00 64.32 N ATOM 416 NH2 ARG A 24 5.140 -13.407 8.727 1.00 62.05 N ATOM 0 H ARG A 24 3.509 -11.446 2.684 1.00 11.15 H new ATOM 0 HA ARG A 24 4.327 -9.493 3.242 1.00 55.33 H new ATOM 0 HB2 ARG A 24 6.419 -11.256 4.386 1.00 44.53 H new ATOM 0 HB3 ARG A 24 6.836 -9.564 4.199 1.00 44.53 H new ATOM 0 HG2 ARG A 24 5.896 -9.641 6.341 1.00 62.25 H new ATOM 0 HG3 ARG A 24 4.572 -9.060 5.352 1.00 62.25 H new ATOM 0 HD2 ARG A 24 3.423 -10.710 6.418 1.00 71.13 H new ATOM 0 HD3 ARG A 24 4.096 -11.705 5.141 1.00 71.13 H new ATOM 0 HE ARG A 24 6.054 -11.793 7.093 1.00 33.22 H new ATOM 0 HH11 ARG A 24 2.612 -12.576 6.911 1.00 64.32 H new ATOM 0 HH12 ARG A 24 2.690 -13.720 8.254 1.00 64.32 H new ATOM 0 HH21 ARG A 24 6.136 -13.215 8.832 1.00 62.05 H new ATOM 0 HH22 ARG A 24 4.683 -14.082 9.341 1.00 62.05 H new ATOM 430 N ARG A 25 5.374 -8.652 1.185 1.00 63.12 N ATOM 431 CA ARG A 25 5.959 -8.026 -0.009 1.00 71.30 C ATOM 432 C ARG A 25 5.759 -8.886 -1.248 1.00 13.34 C ATOM 433 O ARG A 25 5.617 -10.105 -1.175 1.00 54.25 O ATOM 434 CB ARG A 25 7.456 -7.740 0.167 1.00 73.41 C ATOM 435 CG ARG A 25 7.771 -6.384 0.768 1.00 61.22 C ATOM 436 CD ARG A 25 7.711 -5.288 -0.283 1.00 23.24 C ATOM 437 NE ARG A 25 8.159 -4.005 0.250 1.00 5.14 N ATOM 438 CZ ARG A 25 8.949 -3.158 -0.404 1.00 64.35 C ATOM 439 NH1 ARG A 25 9.402 -3.454 -1.619 1.00 43.44 N ATOM 440 NH2 ARG A 25 9.295 -2.014 0.172 1.00 41.23 N ATOM 0 H ARG A 25 4.478 -8.248 1.459 1.00 63.12 H new ATOM 0 HA ARG A 25 5.434 -7.080 -0.142 1.00 71.30 H new ATOM 0 HB2 ARG A 25 7.889 -8.514 0.801 1.00 73.41 H new ATOM 0 HB3 ARG A 25 7.944 -7.815 -0.805 1.00 73.41 H new ATOM 0 HG2 ARG A 25 7.063 -6.164 1.567 1.00 61.22 H new ATOM 0 HG3 ARG A 25 8.763 -6.405 1.219 1.00 61.22 H new ATOM 0 HD2 ARG A 25 8.332 -5.566 -1.134 1.00 23.24 H new ATOM 0 HD3 ARG A 25 6.690 -5.193 -0.652 1.00 23.24 H new ATOM 0 HE ARG A 25 7.846 -3.741 1.184 1.00 5.14 H new ATOM 0 HH11 ARG A 25 9.144 -4.338 -2.058 1.00 43.44 H new ATOM 0 HH12 ARG A 25 10.007 -2.797 -2.112 1.00 43.44 H new ATOM 0 HH21 ARG A 25 8.956 -1.791 1.108 1.00 41.23 H new ATOM 0 HH22 ARG A 25 9.900 -1.358 -0.321 1.00 41.23 H new ATOM 454 N PHE A 26 5.734 -8.216 -2.384 1.00 31.14 N ATOM 455 CA PHE A 26 5.596 -8.863 -3.676 1.00 14.04 C ATOM 456 C PHE A 26 6.648 -8.307 -4.625 1.00 4.14 C ATOM 457 O PHE A 26 6.431 -7.290 -5.283 1.00 25.11 O ATOM 458 CB PHE A 26 4.178 -8.696 -4.253 1.00 22.40 C ATOM 459 CG PHE A 26 3.686 -7.274 -4.340 1.00 11.24 C ATOM 460 CD1 PHE A 26 3.360 -6.564 -3.195 1.00 33.13 C ATOM 461 CD2 PHE A 26 3.546 -6.651 -5.570 1.00 13.15 C ATOM 462 CE1 PHE A 26 2.903 -5.265 -3.274 1.00 43.04 C ATOM 463 CE2 PHE A 26 3.091 -5.349 -5.655 1.00 24.02 C ATOM 464 CZ PHE A 26 2.770 -4.656 -4.505 1.00 55.42 C ATOM 0 H PHE A 26 5.809 -7.200 -2.437 1.00 31.14 H new ATOM 0 HA PHE A 26 5.753 -9.934 -3.550 1.00 14.04 H new ATOM 0 HB2 PHE A 26 4.155 -9.134 -5.251 1.00 22.40 H new ATOM 0 HB3 PHE A 26 3.483 -9.268 -3.638 1.00 22.40 H new ATOM 0 HD1 PHE A 26 3.465 -7.034 -2.228 1.00 33.13 H new ATOM 0 HD2 PHE A 26 3.795 -7.189 -6.472 1.00 13.15 H new ATOM 0 HE1 PHE A 26 2.650 -4.725 -2.374 1.00 43.04 H new ATOM 0 HE2 PHE A 26 2.987 -4.874 -6.619 1.00 24.02 H new ATOM 0 HZ PHE A 26 2.415 -3.638 -4.569 1.00 55.42 H new ATOM 557 N ASN A 33 -3.023 -5.710 -10.267 1.00 15.14 N ATOM 558 CA ASN A 33 -3.702 -4.704 -9.455 1.00 35.02 C ATOM 559 C ASN A 33 -2.746 -4.079 -8.453 1.00 42.32 C ATOM 560 O ASN A 33 -2.549 -2.863 -8.428 1.00 71.33 O ATOM 561 CB ASN A 33 -4.860 -5.341 -8.690 1.00 2.11 C ATOM 562 CG ASN A 33 -6.075 -5.615 -9.550 1.00 33.51 C ATOM 563 OD1 ASN A 33 -5.981 -5.750 -10.771 1.00 51.53 O ATOM 564 ND2 ASN A 33 -7.222 -5.731 -8.907 1.00 23.23 N ATOM 0 HA ASN A 33 -4.076 -3.931 -10.127 1.00 35.02 H new ATOM 0 HB2 ASN A 33 -4.520 -6.277 -8.246 1.00 2.11 H new ATOM 0 HB3 ASN A 33 -5.147 -4.684 -7.869 1.00 2.11 H new ATOM 0 HD21 ASN A 33 -8.077 -5.941 -9.423 1.00 23.23 H new ATOM 0 HD22 ASN A 33 -7.253 -5.611 -7.895 1.00 23.23 H new ATOM 571 N LEU A 34 -2.134 -4.930 -7.647 1.00 51.55 N ATOM 572 CA LEU A 34 -1.277 -4.484 -6.564 1.00 40.32 C ATOM 573 C LEU A 34 0.051 -3.977 -7.092 1.00 13.31 C ATOM 574 O LEU A 34 0.652 -3.073 -6.518 1.00 71.01 O ATOM 575 CB LEU A 34 -1.044 -5.622 -5.582 1.00 61.21 C ATOM 576 CG LEU A 34 -2.306 -6.140 -4.890 1.00 15.12 C ATOM 577 CD1 LEU A 34 -1.977 -7.305 -3.976 1.00 64.52 C ATOM 578 CD2 LEU A 34 -2.988 -5.024 -4.113 1.00 10.51 C ATOM 0 H LEU A 34 -2.217 -5.944 -7.725 1.00 51.55 H new ATOM 0 HA LEU A 34 -1.777 -3.662 -6.052 1.00 40.32 H new ATOM 0 HB2 LEU A 34 -0.571 -6.449 -6.112 1.00 61.21 H new ATOM 0 HB3 LEU A 34 -0.340 -5.287 -4.820 1.00 61.21 H new ATOM 0 HG LEU A 34 -2.995 -6.493 -5.657 1.00 15.12 H new ATOM 0 HD11 LEU A 34 -2.889 -7.658 -3.494 1.00 64.52 H new ATOM 0 HD12 LEU A 34 -1.539 -8.114 -4.561 1.00 64.52 H new ATOM 0 HD13 LEU A 34 -1.266 -6.981 -3.215 1.00 64.52 H new ATOM 0 HD21 LEU A 34 -3.883 -5.413 -3.628 1.00 10.51 H new ATOM 0 HD22 LEU A 34 -2.305 -4.637 -3.357 1.00 10.51 H new ATOM 0 HD23 LEU A 34 -3.265 -4.221 -4.797 1.00 10.51 H new ATOM 590 N GLY A 35 0.506 -4.564 -8.186 1.00 14.21 N ATOM 591 CA GLY A 35 1.733 -4.108 -8.804 1.00 11.25 C ATOM 592 C GLY A 35 1.619 -2.670 -9.249 1.00 15.43 C ATOM 593 O GLY A 35 2.516 -1.862 -9.013 1.00 64.01 O ATOM 0 H GLY A 35 0.050 -5.346 -8.657 1.00 14.21 H new ATOM 0 HA2 GLY A 35 2.558 -4.209 -8.099 1.00 11.25 H new ATOM 0 HA3 GLY A 35 1.968 -4.739 -9.661 1.00 11.25 H new ATOM 597 N GLY A 36 0.485 -2.343 -9.856 1.00 23.10 N ATOM 598 CA GLY A 36 0.242 -0.981 -10.291 1.00 22.43 C ATOM 599 C GLY A 36 0.001 -0.070 -9.109 1.00 23.44 C ATOM 600 O GLY A 36 0.332 1.115 -9.145 1.00 50.31 O ATOM 0 H GLY A 36 -0.272 -2.998 -10.055 1.00 23.10 H new ATOM 0 HA2 GLY A 36 1.096 -0.621 -10.864 1.00 22.43 H new ATOM 0 HA3 GLY A 36 -0.621 -0.956 -10.956 1.00 22.43 H new ATOM 604 N TRP A 37 -0.569 -0.643 -8.054 1.00 33.14 N ATOM 605 CA TRP A 37 -0.795 0.075 -6.813 1.00 52.25 C ATOM 606 C TRP A 37 0.547 0.477 -6.207 1.00 71.20 C ATOM 607 O TRP A 37 0.745 1.619 -5.807 1.00 55.22 O ATOM 608 CB TRP A 37 -1.583 -0.799 -5.837 1.00 40.14 C ATOM 609 CG TRP A 37 -2.334 -0.004 -4.822 1.00 74.43 C ATOM 610 CD1 TRP A 37 -3.373 0.839 -5.066 1.00 41.32 C ATOM 611 CD2 TRP A 37 -2.112 0.026 -3.411 1.00 30.54 C ATOM 612 NE1 TRP A 37 -3.809 1.399 -3.897 1.00 1.15 N ATOM 613 CE2 TRP A 37 -3.055 0.915 -2.864 1.00 24.14 C ATOM 614 CE3 TRP A 37 -1.209 -0.610 -2.556 1.00 71.24 C ATOM 615 CZ2 TRP A 37 -3.119 1.186 -1.502 1.00 4.31 C ATOM 616 CZ3 TRP A 37 -1.275 -0.339 -1.204 1.00 14.20 C ATOM 617 CH2 TRP A 37 -2.223 0.552 -0.689 1.00 12.11 C ATOM 0 H TRP A 37 -0.884 -1.613 -8.039 1.00 33.14 H new ATOM 0 HA TRP A 37 -1.377 0.974 -7.015 1.00 52.25 H new ATOM 0 HB2 TRP A 37 -2.284 -1.419 -6.396 1.00 40.14 H new ATOM 0 HB3 TRP A 37 -0.897 -1.475 -5.327 1.00 40.14 H new ATOM 0 HD1 TRP A 37 -3.793 1.037 -6.041 1.00 41.32 H new ATOM 0 HE1 TRP A 37 -4.573 2.069 -3.810 1.00 1.15 H new ATOM 0 HE3 TRP A 37 -0.474 -1.300 -2.945 1.00 71.24 H new ATOM 0 HZ2 TRP A 37 -3.850 1.873 -1.101 1.00 4.31 H new ATOM 0 HZ3 TRP A 37 -0.582 -0.823 -0.532 1.00 14.20 H new ATOM 0 HH2 TRP A 37 -2.247 0.742 0.374 1.00 12.11 H new ATOM 628 N CYS A 38 1.475 -0.467 -6.169 1.00 73.54 N ATOM 629 CA CYS A 38 2.819 -0.195 -5.679 1.00 3.32 C ATOM 630 C CYS A 38 3.484 0.889 -6.527 1.00 52.21 C ATOM 631 O CYS A 38 4.075 1.832 -5.998 1.00 41.42 O ATOM 632 CB CYS A 38 3.659 -1.476 -5.697 1.00 14.43 C ATOM 633 SG CYS A 38 5.323 -1.284 -5.017 1.00 51.33 S ATOM 0 H CYS A 38 1.323 -1.429 -6.472 1.00 73.54 H new ATOM 0 HA CYS A 38 2.750 0.162 -4.651 1.00 3.32 H new ATOM 0 HB2 CYS A 38 3.135 -2.248 -5.133 1.00 14.43 H new ATOM 0 HB3 CYS A 38 3.738 -1.830 -6.725 1.00 14.43 H new ATOM 0 HG CYS A 38 5.950 -2.421 -5.076 1.00 51.33 H new ATOM 639 N HIS A 39 3.361 0.763 -7.848 1.00 21.13 N ATOM 640 CA HIS A 39 3.940 1.739 -8.767 1.00 24.54 C ATOM 641 C HIS A 39 3.349 3.134 -8.567 1.00 3.10 C ATOM 642 O HIS A 39 4.046 4.131 -8.753 1.00 24.43 O ATOM 643 CB HIS A 39 3.758 1.300 -10.224 1.00 2.21 C ATOM 644 CG HIS A 39 4.652 0.167 -10.628 1.00 30.43 C ATOM 645 ND1 HIS A 39 6.027 0.226 -10.551 1.00 55.32 N ATOM 646 CD2 HIS A 39 4.362 -1.072 -11.091 1.00 1.45 C ATOM 647 CE1 HIS A 39 6.537 -0.922 -10.944 1.00 55.34 C ATOM 648 NE2 HIS A 39 5.552 -1.728 -11.277 1.00 65.51 N ATOM 0 H HIS A 39 2.867 -0.004 -8.304 1.00 21.13 H new ATOM 0 HA HIS A 39 5.005 1.789 -8.542 1.00 24.54 H new ATOM 0 HB2 HIS A 39 2.720 1.005 -10.378 1.00 2.21 H new ATOM 0 HB3 HIS A 39 3.948 2.152 -10.877 1.00 2.21 H new ATOM 0 HD2 HIS A 39 3.376 -1.470 -11.279 1.00 1.45 H new ATOM 0 HE1 HIS A 39 7.589 -1.162 -10.986 1.00 55.34 H new ATOM 0 HE2 HIS A 39 5.656 -2.684 -11.618 1.00 65.51 H new ATOM 657 N THR A 40 2.077 3.217 -8.181 1.00 32.11 N ATOM 658 CA THR A 40 1.446 4.515 -7.996 1.00 34.02 C ATOM 659 C THR A 40 2.013 5.202 -6.748 1.00 44.41 C ATOM 660 O THR A 40 2.286 6.400 -6.764 1.00 5.10 O ATOM 661 CB THR A 40 -0.108 4.422 -7.928 1.00 2.54 C ATOM 662 OG1 THR A 40 -0.689 5.660 -8.350 1.00 30.12 O ATOM 663 CG2 THR A 40 -0.616 4.106 -6.529 1.00 52.23 C ATOM 0 H THR A 40 1.475 2.415 -7.994 1.00 32.11 H new ATOM 0 HA THR A 40 1.679 5.120 -8.873 1.00 34.02 H new ATOM 0 HB THR A 40 -0.401 3.606 -8.589 1.00 2.54 H new ATOM 0 HG1 THR A 40 -1.666 5.595 -8.307 1.00 30.12 H new ATOM 0 HG21 THR A 40 -1.705 4.053 -6.541 1.00 52.23 H new ATOM 0 HG22 THR A 40 -0.210 3.149 -6.202 1.00 52.23 H new ATOM 0 HG23 THR A 40 -0.298 4.889 -5.841 1.00 52.23 H new ATOM 671 N GLN A 41 2.249 4.428 -5.688 1.00 41.14 N ATOM 672 CA GLN A 41 2.813 4.975 -4.458 1.00 32.15 C ATOM 673 C GLN A 41 4.283 5.297 -4.641 1.00 51.01 C ATOM 674 O GLN A 41 4.821 6.185 -3.982 1.00 44.23 O ATOM 675 CB GLN A 41 2.613 4.011 -3.294 1.00 42.12 C ATOM 676 CG GLN A 41 1.270 4.181 -2.615 1.00 2.41 C ATOM 677 CD GLN A 41 0.532 2.875 -2.454 1.00 40.40 C ATOM 678 OE1 GLN A 41 0.694 2.175 -1.455 1.00 10.12 O ATOM 679 NE2 GLN A 41 -0.290 2.548 -3.432 1.00 2.00 N ATOM 0 H GLN A 41 2.059 3.426 -5.658 1.00 41.14 H new ATOM 0 HA GLN A 41 2.286 5.901 -4.225 1.00 32.15 H new ATOM 0 HB2 GLN A 41 2.705 2.987 -3.656 1.00 42.12 H new ATOM 0 HB3 GLN A 41 3.407 4.162 -2.562 1.00 42.12 H new ATOM 0 HG2 GLN A 41 1.417 4.634 -1.635 1.00 2.41 H new ATOM 0 HG3 GLN A 41 0.658 4.871 -3.196 1.00 2.41 H new ATOM 0 HE21 GLN A 41 -0.390 3.162 -4.241 1.00 2.00 H new ATOM 0 HE22 GLN A 41 -0.826 1.681 -3.380 1.00 2.00 H new ATOM 688 N ARG A 42 4.922 4.569 -5.546 1.00 52.43 N ATOM 689 CA ARG A 42 6.282 4.875 -5.960 1.00 60.55 C ATOM 690 C ARG A 42 6.353 6.321 -6.441 1.00 70.21 C ATOM 691 O ARG A 42 7.263 7.071 -6.085 1.00 12.25 O ATOM 692 CB ARG A 42 6.700 3.922 -7.082 1.00 13.50 C ATOM 693 CG ARG A 42 8.126 4.110 -7.570 1.00 50.45 C ATOM 694 CD ARG A 42 9.130 3.800 -6.479 1.00 33.21 C ATOM 695 NE ARG A 42 10.451 3.501 -7.023 1.00 64.33 N ATOM 696 CZ ARG A 42 11.498 3.173 -6.274 1.00 23.21 C ATOM 697 NH1 ARG A 42 11.404 3.199 -4.951 1.00 11.00 N ATOM 698 NH2 ARG A 42 12.646 2.831 -6.841 1.00 15.05 N ATOM 0 H ARG A 42 4.516 3.757 -6.010 1.00 52.43 H new ATOM 0 HA ARG A 42 6.961 4.748 -5.117 1.00 60.55 H new ATOM 0 HB2 ARG A 42 6.581 2.896 -6.733 1.00 13.50 H new ATOM 0 HB3 ARG A 42 6.021 4.053 -7.924 1.00 13.50 H new ATOM 0 HG2 ARG A 42 8.307 3.462 -8.428 1.00 50.45 H new ATOM 0 HG3 ARG A 42 8.263 5.136 -7.911 1.00 50.45 H new ATOM 0 HD2 ARG A 42 9.201 4.649 -5.799 1.00 33.21 H new ATOM 0 HD3 ARG A 42 8.778 2.951 -5.893 1.00 33.21 H new ATOM 0 HE ARG A 42 10.577 3.546 -8.034 1.00 64.33 H new ATOM 0 HH11 ARG A 42 10.527 3.471 -4.507 1.00 11.00 H new ATOM 0 HH12 ARG A 42 12.209 2.947 -4.377 1.00 11.00 H new ATOM 0 HH21 ARG A 42 12.729 2.819 -7.858 1.00 15.05 H new ATOM 0 HH22 ARG A 42 13.447 2.580 -6.261 1.00 15.05 H new ATOM 712 N LYS A 43 5.358 6.700 -7.234 1.00 70.24 N ATOM 713 CA LYS A 43 5.241 8.059 -7.735 1.00 12.00 C ATOM 714 C LYS A 43 4.834 9.003 -6.616 1.00 22.34 C ATOM 715 O LYS A 43 5.530 9.965 -6.330 1.00 13.44 O ATOM 716 CB LYS A 43 4.183 8.129 -8.830 1.00 10.13 C ATOM 717 CG LYS A 43 4.407 7.171 -9.980 1.00 12.32 C ATOM 718 CD LYS A 43 3.109 6.932 -10.725 1.00 33.43 C ATOM 719 CE LYS A 43 2.476 8.235 -11.188 1.00 62.40 C ATOM 720 NZ LYS A 43 3.237 8.867 -12.298 1.00 1.15 N ATOM 0 H LYS A 43 4.614 6.075 -7.545 1.00 70.24 H new ATOM 0 HA LYS A 43 6.211 8.354 -8.134 1.00 12.00 H new ATOM 0 HB2 LYS A 43 3.207 7.926 -8.389 1.00 10.13 H new ATOM 0 HB3 LYS A 43 4.150 9.146 -9.222 1.00 10.13 H new ATOM 0 HG2 LYS A 43 5.155 7.577 -10.660 1.00 12.32 H new ATOM 0 HG3 LYS A 43 4.798 6.226 -9.604 1.00 12.32 H new ATOM 0 HD2 LYS A 43 3.297 6.293 -11.587 1.00 33.43 H new ATOM 0 HD3 LYS A 43 2.412 6.399 -10.079 1.00 33.43 H new ATOM 0 HE2 LYS A 43 1.453 8.044 -11.514 1.00 62.40 H new ATOM 0 HE3 LYS A 43 2.419 8.928 -10.348 1.00 62.40 H new ATOM 0 HZ1 LYS A 43 2.769 9.752 -12.580 1.00 1.15 H new ATOM 0 HZ2 LYS A 43 4.206 9.074 -11.981 1.00 1.15 H new ATOM 0 HZ3 LYS A 43 3.270 8.218 -13.110 1.00 1.15 H new ATOM 734 N MET A 44 3.700 8.700 -5.985 1.00 21.44 N ATOM 735 CA MET A 44 3.093 9.585 -4.986 1.00 22.31 C ATOM 736 C MET A 44 4.074 9.942 -3.865 1.00 21.42 C ATOM 737 O MET A 44 4.026 11.047 -3.323 1.00 40.32 O ATOM 738 CB MET A 44 1.842 8.940 -4.372 1.00 71.05 C ATOM 739 CG MET A 44 0.781 8.464 -5.367 1.00 22.24 C ATOM 740 SD MET A 44 0.068 9.778 -6.382 1.00 53.22 S ATOM 741 CE MET A 44 1.232 9.864 -7.741 1.00 32.40 C ATOM 0 H MET A 44 3.177 7.840 -6.149 1.00 21.44 H new ATOM 0 HA MET A 44 2.815 10.501 -5.508 1.00 22.31 H new ATOM 0 HB2 MET A 44 2.155 8.088 -3.768 1.00 71.05 H new ATOM 0 HB3 MET A 44 1.381 9.659 -3.695 1.00 71.05 H new ATOM 0 HG2 MET A 44 1.225 7.715 -6.023 1.00 22.24 H new ATOM 0 HG3 MET A 44 -0.020 7.971 -4.817 1.00 22.24 H new ATOM 0 HE1 MET A 44 0.791 10.428 -8.563 1.00 32.40 H new ATOM 0 HE2 MET A 44 2.144 10.360 -7.408 1.00 32.40 H new ATOM 0 HE3 MET A 44 1.471 8.856 -8.080 1.00 32.40 H new ATOM 751 N ARG A 45 4.952 9.011 -3.507 1.00 25.24 N ATOM 752 CA ARG A 45 5.953 9.275 -2.482 1.00 40.53 C ATOM 753 C ARG A 45 7.048 10.183 -3.032 1.00 32.30 C ATOM 754 O ARG A 45 7.413 11.177 -2.407 1.00 33.11 O ATOM 755 CB ARG A 45 6.563 7.971 -1.955 1.00 13.35 C ATOM 756 CG ARG A 45 7.736 8.181 -1.007 1.00 34.45 C ATOM 757 CD ARG A 45 7.369 9.080 0.162 1.00 11.51 C ATOM 758 NE ARG A 45 8.547 9.467 0.935 1.00 62.33 N ATOM 759 CZ ARG A 45 8.662 10.614 1.608 1.00 65.14 C ATOM 760 NH1 ARG A 45 7.654 11.482 1.636 1.00 2.24 N ATOM 761 NH2 ARG A 45 9.791 10.890 2.253 1.00 23.50 N ATOM 0 H ARG A 45 4.991 8.074 -3.908 1.00 25.24 H new ATOM 0 HA ARG A 45 5.459 9.778 -1.651 1.00 40.53 H new ATOM 0 HB2 ARG A 45 5.790 7.401 -1.440 1.00 13.35 H new ATOM 0 HB3 ARG A 45 6.894 7.368 -2.800 1.00 13.35 H new ATOM 0 HG2 ARG A 45 8.075 7.216 -0.630 1.00 34.45 H new ATOM 0 HG3 ARG A 45 8.570 8.620 -1.554 1.00 34.45 H new ATOM 0 HD2 ARG A 45 6.867 9.974 -0.209 1.00 11.51 H new ATOM 0 HD3 ARG A 45 6.661 8.563 0.811 1.00 11.51 H new ATOM 0 HE ARG A 45 9.333 8.818 0.962 1.00 62.33 H new ATOM 0 HH11 ARG A 45 6.787 11.273 1.141 1.00 2.24 H new ATOM 0 HH12 ARG A 45 7.748 12.357 2.152 1.00 2.24 H new ATOM 0 HH21 ARG A 45 10.565 10.226 2.232 1.00 23.50 H new ATOM 0 HH22 ARG A 45 9.883 11.765 2.768 1.00 23.50 H new ATOM 775 N LYS A 46 7.551 9.842 -4.209 1.00 53.44 N ATOM 776 CA LYS A 46 8.607 10.616 -4.851 1.00 34.33 C ATOM 777 C LYS A 46 8.093 12.015 -5.210 1.00 72.54 C ATOM 778 O LYS A 46 8.849 12.986 -5.229 1.00 3.53 O ATOM 779 CB LYS A 46 9.108 9.858 -6.091 1.00 64.22 C ATOM 780 CG LYS A 46 10.293 10.496 -6.802 1.00 34.43 C ATOM 781 CD LYS A 46 9.850 11.391 -7.949 1.00 14.25 C ATOM 782 CE LYS A 46 9.080 10.616 -9.007 1.00 22.14 C ATOM 783 NZ LYS A 46 9.937 9.646 -9.739 1.00 50.23 N ATOM 0 H LYS A 46 7.243 9.029 -4.743 1.00 53.44 H new ATOM 0 HA LYS A 46 9.445 10.743 -4.165 1.00 34.33 H new ATOM 0 HB2 LYS A 46 9.385 8.847 -5.793 1.00 64.22 H new ATOM 0 HB3 LYS A 46 8.285 9.767 -6.800 1.00 64.22 H new ATOM 0 HG2 LYS A 46 10.873 11.081 -6.088 1.00 34.43 H new ATOM 0 HG3 LYS A 46 10.951 9.715 -7.184 1.00 34.43 H new ATOM 0 HD2 LYS A 46 9.225 12.196 -7.561 1.00 14.25 H new ATOM 0 HD3 LYS A 46 10.724 11.857 -8.404 1.00 14.25 H new ATOM 0 HE2 LYS A 46 8.256 10.083 -8.534 1.00 22.14 H new ATOM 0 HE3 LYS A 46 8.641 11.316 -9.718 1.00 22.14 H new ATOM 0 HZ1 LYS A 46 9.387 9.205 -10.504 1.00 50.23 H new ATOM 0 HZ2 LYS A 46 10.756 10.143 -10.144 1.00 50.23 H new ATOM 0 HZ3 LYS A 46 10.268 8.911 -9.082 1.00 50.23 H new ATOM 797 N GLN A 47 6.797 12.103 -5.482 1.00 33.50 N ATOM 798 CA GLN A 47 6.138 13.375 -5.761 1.00 54.22 C ATOM 799 C GLN A 47 5.851 14.128 -4.465 1.00 63.31 C ATOM 800 O GLN A 47 5.658 15.346 -4.465 1.00 43.13 O ATOM 801 CB GLN A 47 4.839 13.126 -6.534 1.00 63.11 C ATOM 802 CG GLN A 47 5.073 12.674 -7.966 1.00 32.04 C ATOM 803 CD GLN A 47 3.793 12.331 -8.703 1.00 43.11 C ATOM 804 OE1 GLN A 47 3.788 11.476 -9.588 1.00 43.32 O ATOM 805 NE2 GLN A 47 2.704 12.997 -8.352 1.00 74.00 N ATOM 0 H GLN A 47 6.173 11.297 -5.516 1.00 33.50 H new ATOM 0 HA GLN A 47 6.802 13.989 -6.370 1.00 54.22 H new ATOM 0 HB2 GLN A 47 4.252 12.370 -6.012 1.00 63.11 H new ATOM 0 HB3 GLN A 47 4.246 14.041 -6.541 1.00 63.11 H new ATOM 0 HG2 GLN A 47 5.596 13.462 -8.508 1.00 32.04 H new ATOM 0 HG3 GLN A 47 5.727 11.802 -7.962 1.00 32.04 H new ATOM 0 HE21 GLN A 47 2.751 13.698 -7.613 1.00 74.00 H new ATOM 0 HE22 GLN A 47 1.818 12.809 -8.821 1.00 74.00 H new ATOM 814 N GLY A 48 5.826 13.388 -3.363 1.00 43.21 N ATOM 815 CA GLY A 48 5.648 13.990 -2.057 1.00 15.52 C ATOM 816 C GLY A 48 4.214 14.378 -1.771 1.00 11.23 C ATOM 817 O GLY A 48 3.943 15.507 -1.364 1.00 4.24 O ATOM 0 H GLY A 48 5.927 12.373 -3.352 1.00 43.21 H new ATOM 0 HA2 GLY A 48 5.988 13.291 -1.293 1.00 15.52 H new ATOM 0 HA3 GLY A 48 6.279 14.876 -1.983 1.00 15.52 H new ATOM 821 N LYS A 49 3.289 13.452 -1.990 1.00 53.23 N ATOM 822 CA LYS A 49 1.883 13.712 -1.697 1.00 52.32 C ATOM 823 C LYS A 49 1.178 12.477 -1.154 1.00 5.34 C ATOM 824 O LYS A 49 -0.048 12.447 -1.038 1.00 13.21 O ATOM 825 CB LYS A 49 1.166 14.255 -2.935 1.00 61.31 C ATOM 826 CG LYS A 49 1.376 13.453 -4.213 1.00 11.22 C ATOM 827 CD LYS A 49 0.532 12.190 -4.248 1.00 11.22 C ATOM 828 CE LYS A 49 -0.957 12.495 -4.303 1.00 41.30 C ATOM 829 NZ LYS A 49 -1.354 13.176 -5.567 1.00 5.41 N ATOM 0 H LYS A 49 3.482 12.524 -2.365 1.00 53.23 H new ATOM 0 HA LYS A 49 1.845 14.471 -0.916 1.00 52.32 H new ATOM 0 HB2 LYS A 49 0.097 14.300 -2.725 1.00 61.31 H new ATOM 0 HB3 LYS A 49 1.500 15.278 -3.109 1.00 61.31 H new ATOM 0 HG2 LYS A 49 1.131 14.075 -5.074 1.00 11.22 H new ATOM 0 HG3 LYS A 49 2.429 13.186 -4.303 1.00 11.22 H new ATOM 0 HD2 LYS A 49 0.811 11.593 -5.116 1.00 11.22 H new ATOM 0 HD3 LYS A 49 0.745 11.588 -3.365 1.00 11.22 H new ATOM 0 HE2 LYS A 49 -1.519 11.566 -4.203 1.00 41.30 H new ATOM 0 HE3 LYS A 49 -1.227 13.124 -3.455 1.00 41.30 H new ATOM 0 HZ1 LYS A 49 -2.391 13.195 -5.640 1.00 5.41 H new ATOM 0 HZ2 LYS A 49 -0.989 14.150 -5.566 1.00 5.41 H new ATOM 0 HZ3 LYS A 49 -0.959 12.659 -6.379 1.00 5.41 H new ATOM 843 N LEU A 50 1.956 11.466 -0.819 1.00 24.21 N ATOM 844 CA LEU A 50 1.408 10.256 -0.211 1.00 35.31 C ATOM 845 C LEU A 50 0.924 10.548 1.212 1.00 42.34 C ATOM 846 O LEU A 50 1.569 11.298 1.946 1.00 25.21 O ATOM 847 CB LEU A 50 2.470 9.143 -0.180 1.00 32.55 C ATOM 848 CG LEU A 50 2.335 8.053 -1.242 1.00 61.31 C ATOM 849 CD1 LEU A 50 3.364 6.961 -1.005 1.00 62.23 C ATOM 850 CD2 LEU A 50 0.937 7.465 -1.246 1.00 71.35 C ATOM 0 H LEU A 50 2.967 11.452 -0.955 1.00 24.21 H new ATOM 0 HA LEU A 50 0.563 9.922 -0.813 1.00 35.31 H new ATOM 0 HB2 LEU A 50 3.452 9.604 -0.285 1.00 32.55 H new ATOM 0 HB3 LEU A 50 2.442 8.670 0.802 1.00 32.55 H new ATOM 0 HG LEU A 50 2.514 8.505 -2.218 1.00 61.31 H new ATOM 0 HD11 LEU A 50 3.258 6.190 -1.768 1.00 62.23 H new ATOM 0 HD12 LEU A 50 4.366 7.388 -1.057 1.00 62.23 H new ATOM 0 HD13 LEU A 50 3.207 6.521 -0.020 1.00 62.23 H new ATOM 0 HD21 LEU A 50 0.870 6.692 -2.011 1.00 71.35 H new ATOM 0 HD22 LEU A 50 0.723 7.029 -0.270 1.00 71.35 H new ATOM 0 HD23 LEU A 50 0.212 8.251 -1.459 1.00 71.35 H new ATOM 862 N PRO A 51 -0.216 9.957 1.618 1.00 72.41 N ATOM 863 CA PRO A 51 -0.761 10.127 2.966 1.00 73.44 C ATOM 864 C PRO A 51 -0.085 9.234 4.000 1.00 52.43 C ATOM 865 O PRO A 51 0.292 8.089 3.715 1.00 3.23 O ATOM 866 CB PRO A 51 -2.224 9.731 2.803 1.00 64.14 C ATOM 867 CG PRO A 51 -2.219 8.732 1.701 1.00 42.44 C ATOM 868 CD PRO A 51 -1.101 9.136 0.774 1.00 45.13 C ATOM 0 HA PRO A 51 -0.609 11.141 3.335 1.00 73.44 H new ATOM 0 HB2 PRO A 51 -2.625 9.305 3.723 1.00 64.14 H new ATOM 0 HB3 PRO A 51 -2.843 10.593 2.555 1.00 64.14 H new ATOM 0 HG2 PRO A 51 -2.059 7.726 2.088 1.00 42.44 H new ATOM 0 HG3 PRO A 51 -3.175 8.724 1.178 1.00 42.44 H new ATOM 0 HD2 PRO A 51 -0.579 8.266 0.376 1.00 45.13 H new ATOM 0 HD3 PRO A 51 -1.475 9.701 -0.080 1.00 45.13 H new ATOM 876 N ASN A 52 0.042 9.772 5.200 1.00 70.54 N ATOM 877 CA ASN A 52 0.666 9.081 6.318 1.00 45.42 C ATOM 878 C ASN A 52 -0.141 7.858 6.749 1.00 24.35 C ATOM 879 O ASN A 52 0.422 6.787 6.977 1.00 3.14 O ATOM 880 CB ASN A 52 0.807 10.047 7.493 1.00 34.41 C ATOM 881 CG ASN A 52 1.576 9.453 8.651 1.00 32.11 C ATOM 882 OD1 ASN A 52 1.003 8.857 9.564 1.00 13.43 O ATOM 883 ND2 ASN A 52 2.883 9.624 8.622 1.00 65.22 N ATOM 0 H ASN A 52 -0.288 10.710 5.430 1.00 70.54 H new ATOM 0 HA ASN A 52 1.648 8.733 5.997 1.00 45.42 H new ATOM 0 HB2 ASN A 52 1.311 10.952 7.155 1.00 34.41 H new ATOM 0 HB3 ASN A 52 -0.185 10.343 7.835 1.00 34.41 H new ATOM 0 HD21 ASN A 52 3.462 9.256 9.376 1.00 65.22 H new ATOM 0 HD22 ASN A 52 3.315 10.125 7.845 1.00 65.22 H new ATOM 890 N ASP A 53 -1.461 8.025 6.847 1.00 71.03 N ATOM 891 CA ASP A 53 -2.348 6.965 7.334 1.00 30.53 C ATOM 892 C ASP A 53 -2.172 5.680 6.538 1.00 0.34 C ATOM 893 O ASP A 53 -1.929 4.619 7.105 1.00 44.45 O ATOM 894 CB ASP A 53 -3.810 7.406 7.243 1.00 63.23 C ATOM 895 CG ASP A 53 -4.098 8.655 8.046 1.00 74.55 C ATOM 896 OD1 ASP A 53 -3.942 9.765 7.496 1.00 4.13 O ATOM 897 OD2 ASP A 53 -4.486 8.536 9.227 1.00 22.12 O ATOM 0 H ASP A 53 -1.942 8.888 6.594 1.00 71.03 H new ATOM 0 HA ASP A 53 -2.081 6.775 8.374 1.00 30.53 H new ATOM 0 HB2 ASP A 53 -4.066 7.584 6.199 1.00 63.23 H new ATOM 0 HB3 ASP A 53 -4.451 6.598 7.595 1.00 63.23 H new ATOM 902 N ARG A 54 -2.270 5.797 5.219 1.00 54.32 N ATOM 903 CA ARG A 54 -2.144 4.648 4.324 1.00 45.45 C ATOM 904 C ARG A 54 -0.809 3.945 4.535 1.00 53.43 C ATOM 905 O ARG A 54 -0.743 2.720 4.620 1.00 3.33 O ATOM 906 CB ARG A 54 -2.237 5.109 2.874 1.00 63.34 C ATOM 907 CG ARG A 54 -2.446 3.979 1.880 1.00 13.02 C ATOM 908 CD ARG A 54 -1.647 4.209 0.606 1.00 32.43 C ATOM 909 NE ARG A 54 -0.271 3.723 0.718 1.00 12.02 N ATOM 910 CZ ARG A 54 0.774 4.463 1.100 1.00 54.34 C ATOM 911 NH1 ARG A 54 0.611 5.728 1.475 1.00 43.40 N ATOM 912 NH2 ARG A 54 1.987 3.928 1.109 1.00 65.31 N ATOM 0 H ARG A 54 -2.438 6.682 4.741 1.00 54.32 H new ATOM 0 HA ARG A 54 -2.953 3.952 4.546 1.00 45.45 H new ATOM 0 HB2 ARG A 54 -3.059 5.818 2.781 1.00 63.34 H new ATOM 0 HB3 ARG A 54 -1.324 5.644 2.614 1.00 63.34 H new ATOM 0 HG2 ARG A 54 -2.148 3.033 2.333 1.00 13.02 H new ATOM 0 HG3 ARG A 54 -3.505 3.896 1.637 1.00 13.02 H new ATOM 0 HD2 ARG A 54 -2.141 3.707 -0.226 1.00 32.43 H new ATOM 0 HD3 ARG A 54 -1.636 5.274 0.374 1.00 32.43 H new ATOM 0 HE ARG A 54 -0.096 2.745 0.487 1.00 12.02 H new ATOM 0 HH11 ARG A 54 -0.320 6.144 1.473 1.00 43.40 H new ATOM 0 HH12 ARG A 54 1.417 6.282 1.764 1.00 43.40 H new ATOM 0 HH21 ARG A 54 2.118 2.957 0.825 1.00 65.31 H new ATOM 0 HH22 ARG A 54 2.789 4.487 1.399 1.00 65.31 H new ATOM 926 N ARG A 55 0.242 4.747 4.603 1.00 32.31 N ATOM 927 CA ARG A 55 1.595 4.255 4.834 1.00 64.53 C ATOM 928 C ARG A 55 1.633 3.410 6.108 1.00 40.30 C ATOM 929 O ARG A 55 2.118 2.280 6.096 1.00 51.24 O ATOM 930 CB ARG A 55 2.545 5.461 4.947 1.00 43.31 C ATOM 931 CG ARG A 55 4.036 5.153 4.813 1.00 70.44 C ATOM 932 CD ARG A 55 4.603 4.433 6.027 1.00 5.03 C ATOM 933 NE ARG A 55 5.947 4.902 6.368 1.00 73.02 N ATOM 934 CZ ARG A 55 6.654 4.436 7.398 1.00 60.14 C ATOM 935 NH1 ARG A 55 6.220 3.396 8.095 1.00 3.24 N ATOM 936 NH2 ARG A 55 7.816 4.988 7.710 1.00 51.11 N ATOM 0 H ARG A 55 0.183 5.760 4.500 1.00 32.31 H new ATOM 0 HA ARG A 55 1.912 3.624 4.004 1.00 64.53 H new ATOM 0 HB2 ARG A 55 2.273 6.186 4.179 1.00 43.31 H new ATOM 0 HB3 ARG A 55 2.378 5.941 5.911 1.00 43.31 H new ATOM 0 HG2 ARG A 55 4.197 4.541 3.926 1.00 70.44 H new ATOM 0 HG3 ARG A 55 4.582 6.084 4.661 1.00 70.44 H new ATOM 0 HD2 ARG A 55 3.940 4.583 6.879 1.00 5.03 H new ATOM 0 HD3 ARG A 55 4.632 3.361 5.831 1.00 5.03 H new ATOM 0 HE ARG A 55 6.366 5.626 5.785 1.00 73.02 H new ATOM 0 HH11 ARG A 55 5.339 2.946 7.845 1.00 3.24 H new ATOM 0 HH12 ARG A 55 6.767 3.045 8.882 1.00 3.24 H new ATOM 0 HH21 ARG A 55 8.172 5.771 7.162 1.00 51.11 H new ATOM 0 HH22 ARG A 55 8.355 4.630 8.498 1.00 51.11 H new ATOM 950 N LEU A 56 1.088 3.957 7.191 1.00 1.52 N ATOM 951 CA LEU A 56 1.113 3.288 8.488 1.00 5.33 C ATOM 952 C LEU A 56 0.247 2.030 8.489 1.00 20.00 C ATOM 953 O LEU A 56 0.576 1.045 9.147 1.00 22.31 O ATOM 954 CB LEU A 56 0.644 4.244 9.590 1.00 33.23 C ATOM 955 CG LEU A 56 0.927 3.780 11.021 1.00 55.42 C ATOM 956 CD1 LEU A 56 2.422 3.602 11.240 1.00 33.01 C ATOM 957 CD2 LEU A 56 0.357 4.772 12.024 1.00 31.30 C ATOM 0 H LEU A 56 0.622 4.865 7.196 1.00 1.52 H new ATOM 0 HA LEU A 56 2.143 2.989 8.683 1.00 5.33 H new ATOM 0 HB2 LEU A 56 1.123 5.211 9.438 1.00 33.23 H new ATOM 0 HB3 LEU A 56 -0.429 4.399 9.481 1.00 33.23 H new ATOM 0 HG LEU A 56 0.441 2.816 11.172 1.00 55.42 H new ATOM 0 HD11 LEU A 56 2.603 3.272 12.263 1.00 33.01 H new ATOM 0 HD12 LEU A 56 2.805 2.855 10.545 1.00 33.01 H new ATOM 0 HD13 LEU A 56 2.930 4.551 11.070 1.00 33.01 H new ATOM 0 HD21 LEU A 56 0.567 4.427 13.036 1.00 31.30 H new ATOM 0 HD22 LEU A 56 0.816 5.749 11.871 1.00 31.30 H new ATOM 0 HD23 LEU A 56 -0.721 4.852 11.884 1.00 31.30 H new ATOM 969 N LEU A 57 -0.857 2.067 7.750 1.00 42.44 N ATOM 970 CA LEU A 57 -1.772 0.932 7.686 1.00 25.23 C ATOM 971 C LEU A 57 -1.081 -0.291 7.086 1.00 75.30 C ATOM 972 O LEU A 57 -1.386 -1.429 7.446 1.00 61.22 O ATOM 973 CB LEU A 57 -3.021 1.284 6.868 1.00 51.12 C ATOM 974 CG LEU A 57 -3.861 2.444 7.415 1.00 53.22 C ATOM 975 CD1 LEU A 57 -5.102 2.653 6.560 1.00 30.51 C ATOM 976 CD2 LEU A 57 -4.246 2.195 8.866 1.00 65.13 C ATOM 0 H LEU A 57 -1.140 2.869 7.187 1.00 42.44 H new ATOM 0 HA LEU A 57 -2.078 0.693 8.705 1.00 25.23 H new ATOM 0 HB2 LEU A 57 -2.712 1.529 5.852 1.00 51.12 H new ATOM 0 HB3 LEU A 57 -3.654 0.399 6.804 1.00 51.12 H new ATOM 0 HG LEU A 57 -3.258 3.351 7.375 1.00 53.22 H new ATOM 0 HD11 LEU A 57 -5.686 3.480 6.963 1.00 30.51 H new ATOM 0 HD12 LEU A 57 -4.804 2.883 5.537 1.00 30.51 H new ATOM 0 HD13 LEU A 57 -5.706 1.745 6.567 1.00 30.51 H new ATOM 0 HD21 LEU A 57 -4.842 3.031 9.233 1.00 65.13 H new ATOM 0 HD22 LEU A 57 -4.829 1.276 8.935 1.00 65.13 H new ATOM 0 HD23 LEU A 57 -3.344 2.099 9.470 1.00 65.13 H new ATOM 988 N LEU A 58 -0.143 -0.049 6.176 1.00 55.12 N ATOM 989 CA LEU A 58 0.615 -1.130 5.560 1.00 75.43 C ATOM 990 C LEU A 58 1.595 -1.734 6.564 1.00 64.33 C ATOM 991 O LEU A 58 1.815 -2.944 6.587 1.00 55.21 O ATOM 992 CB LEU A 58 1.351 -0.624 4.318 1.00 62.31 C ATOM 993 CG LEU A 58 0.453 -0.002 3.245 1.00 2.23 C ATOM 994 CD1 LEU A 58 1.268 0.363 2.017 1.00 12.45 C ATOM 995 CD2 LEU A 58 -0.679 -0.950 2.875 1.00 71.01 C ATOM 0 H LEU A 58 0.109 0.884 5.850 1.00 55.12 H new ATOM 0 HA LEU A 58 -0.080 -1.911 5.251 1.00 75.43 H new ATOM 0 HB2 LEU A 58 2.089 0.116 4.627 1.00 62.31 H new ATOM 0 HB3 LEU A 58 1.900 -1.455 3.875 1.00 62.31 H new ATOM 0 HG LEU A 58 0.014 0.910 3.651 1.00 2.23 H new ATOM 0 HD11 LEU A 58 0.614 0.804 1.264 1.00 12.45 H new ATOM 0 HD12 LEU A 58 2.040 1.081 2.293 1.00 12.45 H new ATOM 0 HD13 LEU A 58 1.736 -0.534 1.611 1.00 12.45 H new ATOM 0 HD21 LEU A 58 -1.305 -0.489 2.111 1.00 71.01 H new ATOM 0 HD22 LEU A 58 -0.263 -1.881 2.489 1.00 71.01 H new ATOM 0 HD23 LEU A 58 -1.281 -1.160 3.759 1.00 71.01 H new ATOM 1007 N ASP A 59 2.169 -0.887 7.402 1.00 72.31 N ATOM 1008 CA ASP A 59 3.049 -1.344 8.476 1.00 43.34 C ATOM 1009 C ASP A 59 2.299 -2.274 9.423 1.00 41.33 C ATOM 1010 O ASP A 59 2.868 -3.226 9.955 1.00 65.22 O ATOM 1011 CB ASP A 59 3.607 -0.153 9.264 1.00 2.51 C ATOM 1012 CG ASP A 59 4.712 0.581 8.530 1.00 43.00 C ATOM 1013 OD1 ASP A 59 4.406 1.455 7.693 1.00 61.24 O ATOM 1014 OD2 ASP A 59 5.899 0.294 8.800 1.00 40.43 O ATOM 0 H ASP A 59 2.044 0.125 7.363 1.00 72.31 H new ATOM 0 HA ASP A 59 3.877 -1.888 8.022 1.00 43.34 H new ATOM 0 HB2 ASP A 59 2.797 0.544 9.480 1.00 2.51 H new ATOM 0 HB3 ASP A 59 3.988 -0.506 10.223 1.00 2.51 H new ATOM 1019 N LYS A 60 1.012 -2.003 9.610 1.00 12.30 N ATOM 1020 CA LYS A 60 0.178 -2.786 10.505 1.00 44.25 C ATOM 1021 C LYS A 60 -0.075 -4.193 9.963 1.00 21.43 C ATOM 1022 O LYS A 60 -0.211 -5.143 10.735 1.00 71.02 O ATOM 1023 CB LYS A 60 -1.149 -2.064 10.753 1.00 62.44 C ATOM 1024 CG LYS A 60 -1.165 -1.197 12.008 1.00 64.33 C ATOM 1025 CD LYS A 60 -0.123 -0.088 11.952 1.00 62.35 C ATOM 1026 CE LYS A 60 -0.133 0.758 13.217 1.00 51.01 C ATOM 1027 NZ LYS A 60 0.206 -0.043 14.422 1.00 53.42 N ATOM 0 H LYS A 60 0.522 -1.238 9.147 1.00 12.30 H new ATOM 0 HA LYS A 60 0.713 -2.892 11.449 1.00 44.25 H new ATOM 0 HB2 LYS A 60 -1.376 -1.438 9.890 1.00 62.44 H new ATOM 0 HB3 LYS A 60 -1.945 -2.805 10.827 1.00 62.44 H new ATOM 0 HG2 LYS A 60 -2.155 -0.758 12.132 1.00 64.33 H new ATOM 0 HG3 LYS A 60 -0.982 -1.822 12.882 1.00 64.33 H new ATOM 0 HD2 LYS A 60 0.866 -0.525 11.814 1.00 62.35 H new ATOM 0 HD3 LYS A 60 -0.314 0.548 11.087 1.00 62.35 H new ATOM 0 HE2 LYS A 60 0.580 1.576 13.112 1.00 51.01 H new ATOM 0 HE3 LYS A 60 -1.118 1.208 13.345 1.00 51.01 H new ATOM 0 HZ1 LYS A 60 0.404 0.595 15.219 1.00 53.42 H new ATOM 0 HZ2 LYS A 60 -0.595 -0.661 14.665 1.00 53.42 H new ATOM 0 HZ3 LYS A 60 1.046 -0.625 14.227 1.00 53.42 H new ATOM 1041 N ILE A 61 -0.130 -4.339 8.641 1.00 50.34 N ATOM 1042 CA ILE A 61 -0.348 -5.656 8.045 1.00 74.21 C ATOM 1043 C ILE A 61 0.974 -6.396 7.861 1.00 20.31 C ATOM 1044 O ILE A 61 0.996 -7.575 7.503 1.00 60.55 O ATOM 1045 CB ILE A 61 -1.093 -5.589 6.690 1.00 24.41 C ATOM 1046 CG1 ILE A 61 -0.346 -4.700 5.694 1.00 23.10 C ATOM 1047 CG2 ILE A 61 -2.513 -5.084 6.896 1.00 5.02 C ATOM 1048 CD1 ILE A 61 -0.947 -4.697 4.307 1.00 44.00 C ATOM 0 H ILE A 61 -0.029 -3.576 7.971 1.00 50.34 H new ATOM 0 HA ILE A 61 -0.982 -6.201 8.744 1.00 74.21 H new ATOM 0 HB ILE A 61 -1.135 -6.595 6.274 1.00 24.41 H new ATOM 0 HG12 ILE A 61 -0.329 -3.679 6.075 1.00 23.10 H new ATOM 0 HG13 ILE A 61 0.690 -5.033 5.630 1.00 23.10 H new ATOM 0 HG21 ILE A 61 -3.027 -5.041 5.936 1.00 5.02 H new ATOM 0 HG22 ILE A 61 -3.047 -5.761 7.563 1.00 5.02 H new ATOM 0 HG23 ILE A 61 -2.484 -4.088 7.337 1.00 5.02 H new ATOM 0 HD11 ILE A 61 -0.362 -4.044 3.659 1.00 44.00 H new ATOM 0 HD12 ILE A 61 -0.939 -5.710 3.905 1.00 44.00 H new ATOM 0 HD13 ILE A 61 -1.974 -4.334 4.356 1.00 44.00 H new ATOM 1060 N GLY A 62 2.075 -5.700 8.117 1.00 4.03 N ATOM 1061 CA GLY A 62 3.381 -6.325 8.034 1.00 53.03 C ATOM 1062 C GLY A 62 4.090 -6.030 6.729 1.00 13.11 C ATOM 1063 O GLY A 62 4.977 -6.776 6.312 1.00 71.15 O ATOM 0 H GLY A 62 2.087 -4.715 8.380 1.00 4.03 H new ATOM 0 HA2 GLY A 62 3.998 -5.979 8.864 1.00 53.03 H new ATOM 0 HA3 GLY A 62 3.271 -7.404 8.147 1.00 53.03 H new ATOM 1067 N PHE A 63 3.707 -4.943 6.079 1.00 21.35 N ATOM 1068 CA PHE A 63 4.341 -4.548 4.833 1.00 65.52 C ATOM 1069 C PHE A 63 5.618 -3.782 5.118 1.00 61.41 C ATOM 1070 O PHE A 63 5.589 -2.646 5.587 1.00 64.21 O ATOM 1071 CB PHE A 63 3.391 -3.700 3.982 1.00 44.32 C ATOM 1072 CG PHE A 63 3.934 -3.349 2.625 1.00 12.25 C ATOM 1073 CD1 PHE A 63 3.869 -4.259 1.584 1.00 52.43 C ATOM 1074 CD2 PHE A 63 4.499 -2.106 2.391 1.00 32.11 C ATOM 1075 CE1 PHE A 63 4.355 -3.936 0.333 1.00 74.53 C ATOM 1076 CE2 PHE A 63 4.989 -1.778 1.143 1.00 23.14 C ATOM 1077 CZ PHE A 63 4.919 -2.696 0.113 1.00 11.14 C ATOM 0 H PHE A 63 2.962 -4.320 6.393 1.00 21.35 H new ATOM 0 HA PHE A 63 4.587 -5.449 4.272 1.00 65.52 H new ATOM 0 HB2 PHE A 63 2.452 -4.239 3.858 1.00 44.32 H new ATOM 0 HB3 PHE A 63 3.162 -2.780 4.519 1.00 44.32 H new ATOM 0 HD1 PHE A 63 3.433 -5.233 1.752 1.00 52.43 H new ATOM 0 HD2 PHE A 63 4.557 -1.386 3.194 1.00 32.11 H new ATOM 0 HE1 PHE A 63 4.294 -4.653 -0.472 1.00 74.53 H new ATOM 0 HE2 PHE A 63 5.426 -0.805 0.972 1.00 23.14 H new ATOM 0 HZ PHE A 63 5.305 -2.443 -0.863 1.00 11.14 H new ATOM 1087 N VAL A 64 6.736 -4.425 4.851 1.00 5.14 N ATOM 1088 CA VAL A 64 8.032 -3.835 5.095 1.00 31.21 C ATOM 1089 C VAL A 64 8.393 -2.849 3.984 1.00 42.20 C ATOM 1090 O VAL A 64 8.067 -3.065 2.811 1.00 12.21 O ATOM 1091 CB VAL A 64 9.106 -4.937 5.220 1.00 54.41 C ATOM 1092 CG1 VAL A 64 9.322 -5.662 3.898 1.00 54.12 C ATOM 1093 CG2 VAL A 64 10.414 -4.369 5.741 1.00 73.24 C ATOM 0 H VAL A 64 6.770 -5.367 4.461 1.00 5.14 H new ATOM 0 HA VAL A 64 7.992 -3.284 6.035 1.00 31.21 H new ATOM 0 HB VAL A 64 8.739 -5.666 5.942 1.00 54.41 H new ATOM 0 HG11 VAL A 64 10.085 -6.430 4.025 1.00 54.12 H new ATOM 0 HG12 VAL A 64 8.388 -6.126 3.581 1.00 54.12 H new ATOM 0 HG13 VAL A 64 9.648 -4.949 3.141 1.00 54.12 H new ATOM 0 HG21 VAL A 64 11.152 -5.167 5.819 1.00 73.24 H new ATOM 0 HG22 VAL A 64 10.778 -3.604 5.055 1.00 73.24 H new ATOM 0 HG23 VAL A 64 10.253 -3.927 6.724 1.00 73.24 H new