USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 509 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 31 THR OG1 : rot -170:sc= -0.777 USER MOD Set 1.2: A 37 GLN : amide:sc= 0.546 X(o=-0.23,f=-0.053) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.011 USER MOD Set 2.2: A 17 HIS : no HD1:sc= -0.0553 X(o=-0.044,f=0.011) USER MOD Single : A 22 ASN : amide:sc= -0.419 K(o=-0.42,f=-2.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0.904 (180deg=0.811) USER MOD Single : A 30 ASN : amide:sc= -1.56 K(o=-1.6,f=-4.3!) USER MOD Single : A 33 ASN : amide:sc= -1.9! K(o=-1.9!,f=-0.7) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 45 ASN : amide:sc= -2.24! K(o=-2.2!,f=-1.4) USER MOD Single : A 46 ASN : amide:sc= -0.136 K(o=-0.14,f=0.37) USER MOD Single : A 48 GLN : amide:sc= -2.73! C(o=-2.7!,f=-2.8!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -168:sc= 1.18 (180deg=0.991) USER MOD Single : A 59 GLN : amide:sc= -1.85! K(o=-1.9!,f=-0.052) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 168:sc= -0.0222 (180deg=-0.205) USER MOD Single : A 67 ASN : amide:sc= 1.21 K(o=1.2,f=-1.1) USER MOD Single : A 68 LYS NZ :NH3+ 154:sc= -1.52 (180deg=-2.61!) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.534 -6.163 1.251 1.00 31.01 N ATOM 166 CA CYS A 11 -5.859 -5.183 0.262 1.00 12.35 C ATOM 167 C CYS A 11 -6.554 -5.796 -0.912 1.00 74.00 C ATOM 168 O CYS A 11 -5.971 -6.566 -1.683 1.00 64.35 O ATOM 169 CB CYS A 11 -4.650 -4.383 -0.164 1.00 4.42 C ATOM 170 SG CYS A 11 -3.984 -3.339 1.163 1.00 33.54 S ATOM 0 HA CYS A 11 -6.555 -4.484 0.726 1.00 12.35 H new ATOM 0 HB2 CYS A 11 -3.872 -5.066 -0.506 1.00 4.42 H new ATOM 0 HB3 CYS A 11 -4.918 -3.754 -1.013 1.00 4.42 H new ATOM 175 N ARG A 12 -7.808 -5.482 -1.018 1.00 51.44 N ATOM 176 CA ARG A 12 -8.637 -5.931 -2.111 1.00 60.20 C ATOM 177 C ARG A 12 -8.778 -4.818 -3.127 1.00 53.14 C ATOM 178 O ARG A 12 -9.152 -5.034 -4.275 1.00 72.41 O ATOM 179 CB ARG A 12 -9.988 -6.376 -1.575 1.00 75.20 C ATOM 180 CG ARG A 12 -10.661 -5.343 -0.704 1.00 41.21 C ATOM 181 CD ARG A 12 -11.949 -5.851 -0.138 1.00 64.21 C ATOM 182 NE ARG A 12 -12.568 -4.875 0.750 1.00 61.31 N ATOM 183 CZ ARG A 12 -13.650 -5.104 1.481 1.00 40.25 C ATOM 184 NH1 ARG A 12 -14.242 -6.296 1.443 1.00 22.24 N ATOM 185 NH2 ARG A 12 -14.128 -4.149 2.259 1.00 74.12 N ATOM 0 H ARG A 12 -8.299 -4.898 -0.341 1.00 51.44 H new ATOM 0 HA ARG A 12 -8.175 -6.784 -2.608 1.00 60.20 H new ATOM 0 HB2 ARG A 12 -10.642 -6.614 -2.414 1.00 75.20 H new ATOM 0 HB3 ARG A 12 -9.858 -7.294 -1.002 1.00 75.20 H new ATOM 0 HG2 ARG A 12 -9.992 -5.061 0.109 1.00 41.21 H new ATOM 0 HG3 ARG A 12 -10.850 -4.442 -1.288 1.00 41.21 H new ATOM 0 HD2 ARG A 12 -12.635 -6.090 -0.951 1.00 64.21 H new ATOM 0 HD3 ARG A 12 -11.767 -6.776 0.408 1.00 64.21 H new ATOM 0 HE ARG A 12 -12.139 -3.952 0.813 1.00 61.31 H new ATOM 0 HH11 ARG A 12 -13.863 -7.035 0.851 1.00 22.24 H new ATOM 0 HH12 ARG A 12 -15.074 -6.470 2.006 1.00 22.24 H new ATOM 0 HH21 ARG A 12 -13.665 -3.241 2.295 1.00 74.12 H new ATOM 0 HH22 ARG A 12 -14.960 -4.320 2.823 1.00 74.12 H new ATOM 199 N PHE A 13 -8.476 -3.628 -2.689 1.00 44.12 N ATOM 200 CA PHE A 13 -8.463 -2.472 -3.544 1.00 50.43 C ATOM 201 C PHE A 13 -7.076 -1.906 -3.542 1.00 2.25 C ATOM 202 O PHE A 13 -6.365 -2.027 -2.556 1.00 35.12 O ATOM 203 CB PHE A 13 -9.468 -1.393 -3.085 1.00 72.40 C ATOM 204 CG PHE A 13 -10.916 -1.803 -3.146 1.00 5.41 C ATOM 205 CD1 PHE A 13 -11.607 -1.774 -4.346 1.00 15.24 C ATOM 206 CD2 PHE A 13 -11.585 -2.216 -2.007 1.00 43.32 C ATOM 207 CE1 PHE A 13 -12.935 -2.148 -4.408 1.00 32.50 C ATOM 208 CE2 PHE A 13 -12.914 -2.591 -2.062 1.00 2.10 C ATOM 209 CZ PHE A 13 -13.588 -2.557 -3.264 1.00 54.42 C ATOM 0 H PHE A 13 -8.229 -3.430 -1.719 1.00 44.12 H new ATOM 0 HA PHE A 13 -8.762 -2.778 -4.547 1.00 50.43 H new ATOM 0 HB2 PHE A 13 -9.230 -1.109 -2.060 1.00 72.40 H new ATOM 0 HB3 PHE A 13 -9.331 -0.505 -3.702 1.00 72.40 H new ATOM 0 HD1 PHE A 13 -11.101 -1.455 -5.245 1.00 15.24 H new ATOM 0 HD2 PHE A 13 -11.062 -2.246 -1.063 1.00 43.32 H new ATOM 0 HE1 PHE A 13 -13.461 -2.120 -5.351 1.00 32.50 H new ATOM 0 HE2 PHE A 13 -13.424 -2.910 -1.165 1.00 2.10 H new ATOM 0 HZ PHE A 13 -14.626 -2.850 -3.310 1.00 54.42 H new ATOM 219 N PHE A 14 -6.686 -1.332 -4.637 1.00 33.44 N ATOM 220 CA PHE A 14 -5.395 -0.726 -4.782 1.00 41.45 C ATOM 221 C PHE A 14 -5.529 0.592 -5.470 1.00 44.15 C ATOM 222 O PHE A 14 -6.210 0.702 -6.494 1.00 41.23 O ATOM 223 CB PHE A 14 -4.438 -1.610 -5.566 1.00 61.45 C ATOM 224 CG PHE A 14 -4.011 -2.843 -4.850 1.00 52.35 C ATOM 225 CD1 PHE A 14 -3.152 -2.742 -3.787 1.00 75.22 C ATOM 226 CD2 PHE A 14 -4.439 -4.096 -5.253 1.00 64.02 C ATOM 227 CE1 PHE A 14 -2.715 -3.854 -3.123 1.00 2.02 C ATOM 228 CE2 PHE A 14 -4.010 -5.228 -4.586 1.00 14.04 C ATOM 229 CZ PHE A 14 -3.144 -5.106 -3.517 1.00 33.15 C ATOM 0 H PHE A 14 -7.266 -1.269 -5.473 1.00 33.44 H new ATOM 0 HA PHE A 14 -4.983 -0.588 -3.782 1.00 41.45 H new ATOM 0 HB2 PHE A 14 -4.913 -1.896 -6.504 1.00 61.45 H new ATOM 0 HB3 PHE A 14 -3.552 -1.028 -5.822 1.00 61.45 H new ATOM 0 HD1 PHE A 14 -2.814 -1.767 -3.468 1.00 75.22 H new ATOM 0 HD2 PHE A 14 -5.112 -4.190 -6.093 1.00 64.02 H new ATOM 0 HE1 PHE A 14 -2.034 -3.753 -2.290 1.00 2.02 H new ATOM 0 HE2 PHE A 14 -4.351 -6.204 -4.899 1.00 14.04 H new ATOM 0 HZ PHE A 14 -2.804 -5.986 -2.991 1.00 33.15 H new ATOM 239 N GLU A 15 -4.910 1.582 -4.922 1.00 60.02 N ATOM 240 CA GLU A 15 -4.937 2.872 -5.487 1.00 60.51 C ATOM 241 C GLU A 15 -3.554 3.193 -6.019 1.00 73.41 C ATOM 242 O GLU A 15 -2.566 3.146 -5.286 1.00 44.34 O ATOM 243 CB GLU A 15 -5.396 3.892 -4.450 1.00 42.20 C ATOM 244 CG GLU A 15 -5.672 5.261 -5.028 1.00 51.21 C ATOM 245 CD GLU A 15 -6.235 6.212 -4.018 1.00 43.33 C ATOM 246 OE1 GLU A 15 -7.467 6.149 -3.744 1.00 40.22 O ATOM 247 OE2 GLU A 15 -5.488 7.043 -3.508 1.00 1.24 O ATOM 0 H GLU A 15 -4.368 1.509 -4.061 1.00 60.02 H new ATOM 0 HA GLU A 15 -5.649 2.912 -6.311 1.00 60.51 H new ATOM 0 HB2 GLU A 15 -6.300 3.523 -3.965 1.00 42.20 H new ATOM 0 HB3 GLU A 15 -4.633 3.980 -3.677 1.00 42.20 H new ATOM 0 HG2 GLU A 15 -4.748 5.673 -5.433 1.00 51.21 H new ATOM 0 HG3 GLU A 15 -6.370 5.166 -5.860 1.00 51.21 H new ATOM 254 N SER A 16 -3.481 3.478 -7.282 1.00 52.11 N ATOM 255 CA SER A 16 -2.230 3.777 -7.936 1.00 52.45 C ATOM 256 C SER A 16 -2.035 5.285 -8.070 1.00 11.30 C ATOM 257 O SER A 16 -1.050 5.759 -8.631 1.00 23.14 O ATOM 258 CB SER A 16 -2.216 3.091 -9.299 1.00 34.40 C ATOM 259 OG SER A 16 -3.397 3.399 -10.024 1.00 40.01 O ATOM 0 H SER A 16 -4.292 3.512 -7.900 1.00 52.11 H new ATOM 0 HA SER A 16 -1.401 3.401 -7.337 1.00 52.45 H new ATOM 0 HB2 SER A 16 -1.341 3.411 -9.865 1.00 34.40 H new ATOM 0 HB3 SER A 16 -2.134 2.012 -9.169 1.00 34.40 H new ATOM 0 HG SER A 16 -3.371 2.953 -10.896 1.00 40.01 H new ATOM 265 N HIS A 17 -2.980 6.031 -7.541 1.00 44.03 N ATOM 266 CA HIS A 17 -2.946 7.489 -7.603 1.00 30.40 C ATOM 267 C HIS A 17 -2.449 8.095 -6.299 1.00 4.44 C ATOM 268 O HIS A 17 -2.594 9.293 -6.070 1.00 4.30 O ATOM 269 CB HIS A 17 -4.333 8.064 -7.952 1.00 0.14 C ATOM 270 CG HIS A 17 -4.804 7.783 -9.351 1.00 72.12 C ATOM 271 ND1 HIS A 17 -5.758 8.543 -9.986 1.00 64.12 N ATOM 272 CD2 HIS A 17 -4.464 6.811 -10.228 1.00 54.20 C ATOM 273 CE1 HIS A 17 -5.981 8.047 -11.187 1.00 22.32 C ATOM 274 NE2 HIS A 17 -5.209 6.998 -11.355 1.00 73.15 N ATOM 0 H HIS A 17 -3.794 5.653 -7.056 1.00 44.03 H new ATOM 0 HA HIS A 17 -2.245 7.756 -8.394 1.00 30.40 H new ATOM 0 HB2 HIS A 17 -5.064 7.661 -7.251 1.00 0.14 H new ATOM 0 HB3 HIS A 17 -4.310 9.143 -7.802 1.00 0.14 H new ATOM 0 HD2 HIS A 17 -3.736 6.030 -10.066 1.00 54.20 H new ATOM 0 HE1 HIS A 17 -6.681 8.438 -11.911 1.00 22.32 H new ATOM 0 HE2 HIS A 17 -5.172 6.417 -12.193 1.00 73.15 H new ATOM 283 N VAL A 18 -1.859 7.287 -5.449 1.00 44.32 N ATOM 284 CA VAL A 18 -1.317 7.768 -4.205 1.00 3.53 C ATOM 285 C VAL A 18 0.026 8.454 -4.470 1.00 23.02 C ATOM 286 O VAL A 18 0.880 7.904 -5.179 1.00 11.55 O ATOM 287 CB VAL A 18 -1.109 6.613 -3.205 1.00 45.33 C ATOM 288 CG1 VAL A 18 -0.624 7.143 -1.879 1.00 4.31 C ATOM 289 CG2 VAL A 18 -2.382 5.809 -3.029 1.00 34.24 C ATOM 0 H VAL A 18 -1.743 6.285 -5.601 1.00 44.32 H new ATOM 0 HA VAL A 18 -2.025 8.475 -3.772 1.00 3.53 H new ATOM 0 HB VAL A 18 -0.347 5.947 -3.610 1.00 45.33 H new ATOM 0 HG11 VAL A 18 -0.483 6.314 -1.186 1.00 4.31 H new ATOM 0 HG12 VAL A 18 0.323 7.664 -2.020 1.00 4.31 H new ATOM 0 HG13 VAL A 18 -1.361 7.835 -1.472 1.00 4.31 H new ATOM 0 HG21 VAL A 18 -2.207 5.001 -2.319 1.00 34.24 H new ATOM 0 HG22 VAL A 18 -3.173 6.458 -2.653 1.00 34.24 H new ATOM 0 HG23 VAL A 18 -2.683 5.389 -3.989 1.00 34.24 H new ATOM 299 N ALA A 19 0.195 9.648 -3.947 1.00 54.53 N ATOM 300 CA ALA A 19 1.430 10.384 -4.117 1.00 5.22 C ATOM 301 C ALA A 19 2.231 10.317 -2.846 1.00 55.31 C ATOM 302 O ALA A 19 1.679 10.512 -1.768 1.00 71.34 O ATOM 303 CB ALA A 19 1.136 11.829 -4.454 1.00 60.23 C ATOM 0 H ALA A 19 -0.513 10.134 -3.396 1.00 54.53 H new ATOM 0 HA ALA A 19 1.999 9.940 -4.934 1.00 5.22 H new ATOM 0 HB1 ALA A 19 2.073 12.371 -4.579 1.00 60.23 H new ATOM 0 HB2 ALA A 19 0.562 11.877 -5.380 1.00 60.23 H new ATOM 0 HB3 ALA A 19 0.560 12.281 -3.646 1.00 60.23 H new ATOM 309 N ARG A 20 3.528 10.069 -2.969 1.00 1.50 N ATOM 310 CA ARG A 20 4.429 9.953 -1.815 1.00 71.01 C ATOM 311 C ARG A 20 4.407 11.220 -0.951 1.00 63.34 C ATOM 312 O ARG A 20 4.557 11.156 0.269 1.00 1.04 O ATOM 313 CB ARG A 20 5.860 9.642 -2.283 1.00 33.32 C ATOM 314 CG ARG A 20 6.890 9.568 -1.170 1.00 11.12 C ATOM 315 CD ARG A 20 8.280 9.296 -1.718 1.00 75.43 C ATOM 316 NE ARG A 20 9.304 9.394 -0.675 1.00 64.23 N ATOM 317 CZ ARG A 20 10.632 9.346 -0.879 1.00 12.44 C ATOM 318 NH1 ARG A 20 11.131 9.122 -2.096 1.00 10.20 N ATOM 319 NH2 ARG A 20 11.450 9.516 0.148 1.00 74.34 N ATOM 0 H ARG A 20 3.992 9.942 -3.869 1.00 1.50 H new ATOM 0 HA ARG A 20 4.074 9.129 -1.197 1.00 71.01 H new ATOM 0 HB2 ARG A 20 5.854 8.692 -2.818 1.00 33.32 H new ATOM 0 HB3 ARG A 20 6.169 10.407 -2.995 1.00 33.32 H new ATOM 0 HG2 ARG A 20 6.894 10.505 -0.613 1.00 11.12 H new ATOM 0 HG3 ARG A 20 6.614 8.781 -0.468 1.00 11.12 H new ATOM 0 HD2 ARG A 20 8.307 8.301 -2.162 1.00 75.43 H new ATOM 0 HD3 ARG A 20 8.503 10.007 -2.514 1.00 75.43 H new ATOM 0 HE ARG A 20 8.983 9.508 0.286 1.00 64.23 H new ATOM 0 HH11 ARG A 20 10.503 8.984 -2.887 1.00 10.20 H new ATOM 0 HH12 ARG A 20 12.141 9.088 -2.235 1.00 10.20 H new ATOM 0 HH21 ARG A 20 11.071 9.681 1.080 1.00 74.34 H new ATOM 0 HH22 ARG A 20 12.460 9.482 0.007 1.00 74.34 H new ATOM 333 N ALA A 21 4.183 12.355 -1.587 1.00 31.54 N ATOM 334 CA ALA A 21 4.136 13.640 -0.902 1.00 41.42 C ATOM 335 C ALA A 21 2.947 13.731 0.053 1.00 71.32 C ATOM 336 O ALA A 21 3.001 14.442 1.062 1.00 2.14 O ATOM 337 CB ALA A 21 4.090 14.770 -1.910 1.00 12.14 C ATOM 0 H ALA A 21 4.028 12.415 -2.593 1.00 31.54 H new ATOM 0 HA ALA A 21 5.044 13.729 -0.305 1.00 41.42 H new ATOM 0 HB1 ALA A 21 4.055 15.725 -1.385 1.00 12.14 H new ATOM 0 HB2 ALA A 21 4.980 14.734 -2.538 1.00 12.14 H new ATOM 0 HB3 ALA A 21 3.202 14.666 -2.533 1.00 12.14 H new ATOM 343 N ASN A 22 1.882 13.002 -0.255 1.00 3.31 N ATOM 344 CA ASN A 22 0.679 13.018 0.576 1.00 52.02 C ATOM 345 C ASN A 22 0.651 11.769 1.460 1.00 73.55 C ATOM 346 O ASN A 22 -0.265 11.554 2.235 1.00 64.44 O ATOM 347 CB ASN A 22 -0.593 13.110 -0.305 1.00 14.54 C ATOM 348 CG ASN A 22 -1.909 13.244 0.490 1.00 13.34 C ATOM 349 OD1 ASN A 22 -1.952 13.806 1.599 1.00 4.22 O ATOM 350 ND2 ASN A 22 -2.982 12.737 -0.071 1.00 71.41 N ATOM 0 H ASN A 22 1.824 12.393 -1.071 1.00 3.31 H new ATOM 0 HA ASN A 22 0.698 13.899 1.218 1.00 52.02 H new ATOM 0 HB2 ASN A 22 -0.497 13.966 -0.973 1.00 14.54 H new ATOM 0 HB3 ASN A 22 -0.651 12.221 -0.933 1.00 14.54 H new ATOM 0 HD21 ASN A 22 -3.883 12.798 0.404 1.00 71.41 H new ATOM 0 HD22 ASN A 22 -2.915 12.282 -0.981 1.00 71.41 H new ATOM 357 N VAL A 23 1.668 10.953 1.341 1.00 14.35 N ATOM 358 CA VAL A 23 1.782 9.778 2.179 1.00 54.12 C ATOM 359 C VAL A 23 2.407 10.154 3.515 1.00 54.00 C ATOM 360 O VAL A 23 3.556 10.588 3.575 1.00 41.11 O ATOM 361 CB VAL A 23 2.603 8.648 1.511 1.00 63.13 C ATOM 362 CG1 VAL A 23 2.720 7.463 2.442 1.00 32.13 C ATOM 363 CG2 VAL A 23 1.937 8.207 0.233 1.00 72.51 C ATOM 0 H VAL A 23 2.430 11.077 0.674 1.00 14.35 H new ATOM 0 HA VAL A 23 0.774 9.394 2.334 1.00 54.12 H new ATOM 0 HB VAL A 23 3.598 9.034 1.289 1.00 63.13 H new ATOM 0 HG11 VAL A 23 3.300 6.677 1.959 1.00 32.13 H new ATOM 0 HG12 VAL A 23 3.220 7.770 3.361 1.00 32.13 H new ATOM 0 HG13 VAL A 23 1.725 7.087 2.679 1.00 32.13 H new ATOM 0 HG21 VAL A 23 2.524 7.412 -0.228 1.00 72.51 H new ATOM 0 HG22 VAL A 23 0.935 7.838 0.453 1.00 72.51 H new ATOM 0 HG23 VAL A 23 1.870 9.052 -0.452 1.00 72.51 H new ATOM 373 N LYS A 24 1.645 10.003 4.572 1.00 15.23 N ATOM 374 CA LYS A 24 2.085 10.340 5.913 1.00 62.23 C ATOM 375 C LYS A 24 2.968 9.237 6.422 1.00 13.11 C ATOM 376 O LYS A 24 4.035 9.465 7.001 1.00 42.33 O ATOM 377 CB LYS A 24 0.857 10.443 6.807 1.00 2.32 C ATOM 378 CG LYS A 24 1.074 10.952 8.144 1.00 12.22 C ATOM 379 CD LYS A 24 -0.263 11.133 8.792 1.00 12.40 C ATOM 380 CE LYS A 24 -0.090 11.798 10.068 1.00 73.01 C ATOM 381 NZ LYS A 24 -1.359 11.917 10.812 1.00 11.30 N ATOM 0 H LYS A 24 0.693 9.640 4.529 1.00 15.23 H new ATOM 0 HA LYS A 24 2.632 11.283 5.911 1.00 62.23 H new ATOM 0 HB2 LYS A 24 0.127 11.084 6.312 1.00 2.32 H new ATOM 0 HB3 LYS A 24 0.409 9.453 6.887 1.00 2.32 H new ATOM 0 HG2 LYS A 24 1.687 10.259 8.721 1.00 12.22 H new ATOM 0 HG3 LYS A 24 1.612 11.899 8.109 1.00 12.22 H new ATOM 0 HD2 LYS A 24 -0.916 11.722 8.147 1.00 12.40 H new ATOM 0 HD3 LYS A 24 -0.745 10.166 8.935 1.00 12.40 H new ATOM 0 HE2 LYS A 24 0.631 11.244 10.669 1.00 73.01 H new ATOM 0 HE3 LYS A 24 0.328 12.791 9.904 1.00 73.01 H new ATOM 0 HZ1 LYS A 24 -1.187 12.399 11.718 1.00 11.30 H new ATOM 0 HZ2 LYS A 24 -2.040 12.468 10.251 1.00 11.30 H new ATOM 0 HZ3 LYS A 24 -1.746 10.969 10.992 1.00 11.30 H new ATOM 395 N ARG A 25 2.500 8.057 6.203 1.00 44.20 N ATOM 396 CA ARG A 25 3.164 6.848 6.602 1.00 40.42 C ATOM 397 C ARG A 25 2.678 5.730 5.712 1.00 30.12 C ATOM 398 O ARG A 25 1.487 5.707 5.357 1.00 60.24 O ATOM 399 CB ARG A 25 2.821 6.545 8.070 1.00 33.22 C ATOM 400 CG ARG A 25 3.399 5.253 8.617 1.00 31.22 C ATOM 401 CD ARG A 25 3.011 5.075 10.072 1.00 42.33 C ATOM 402 NE ARG A 25 3.519 3.826 10.635 1.00 3.31 N ATOM 403 CZ ARG A 25 3.642 3.569 11.938 1.00 45.00 C ATOM 404 NH1 ARG A 25 3.309 4.486 12.836 1.00 22.44 N ATOM 405 NH2 ARG A 25 4.105 2.401 12.339 1.00 72.21 N ATOM 0 H ARG A 25 1.614 7.893 5.725 1.00 44.20 H new ATOM 0 HA ARG A 25 4.245 6.951 6.508 1.00 40.42 H new ATOM 0 HB2 ARG A 25 3.174 7.372 8.687 1.00 33.22 H new ATOM 0 HB3 ARG A 25 1.736 6.511 8.173 1.00 33.22 H new ATOM 0 HG2 ARG A 25 3.036 4.408 8.031 1.00 31.22 H new ATOM 0 HG3 ARG A 25 4.485 5.264 8.522 1.00 31.22 H new ATOM 0 HD2 ARG A 25 3.394 5.914 10.653 1.00 42.33 H new ATOM 0 HD3 ARG A 25 1.925 5.095 10.161 1.00 42.33 H new ATOM 0 HE ARG A 25 3.801 3.095 9.982 1.00 3.31 H new ATOM 0 HH11 ARG A 25 2.957 5.394 12.532 1.00 22.44 H new ATOM 0 HH12 ARG A 25 3.405 4.284 13.831 1.00 22.44 H new ATOM 0 HH21 ARG A 25 4.369 1.694 11.653 1.00 72.21 H new ATOM 0 HH22 ARG A 25 4.199 2.205 13.335 1.00 72.21 H new ATOM 419 N LEU A 26 3.568 4.836 5.307 1.00 51.40 N ATOM 420 CA LEU A 26 3.143 3.712 4.519 1.00 44.10 C ATOM 421 C LEU A 26 3.928 2.481 4.871 1.00 75.20 C ATOM 422 O LEU A 26 5.021 2.567 5.463 1.00 12.24 O ATOM 423 CB LEU A 26 3.194 3.941 3.001 1.00 2.14 C ATOM 424 CG LEU A 26 4.530 3.878 2.257 1.00 61.22 C ATOM 425 CD1 LEU A 26 4.224 3.912 0.803 1.00 74.11 C ATOM 426 CD2 LEU A 26 5.475 5.022 2.595 1.00 61.42 C ATOM 0 H LEU A 26 4.567 4.873 5.511 1.00 51.40 H new ATOM 0 HA LEU A 26 2.092 3.574 4.773 1.00 44.10 H new ATOM 0 HB2 LEU A 26 2.533 3.206 2.541 1.00 2.14 H new ATOM 0 HB3 LEU A 26 2.763 4.923 2.808 1.00 2.14 H new ATOM 0 HG LEU A 26 5.043 2.965 2.559 1.00 61.22 H new ATOM 0 HD11 LEU A 26 5.153 3.869 0.235 1.00 74.11 H new ATOM 0 HD12 LEU A 26 3.599 3.058 0.543 1.00 74.11 H new ATOM 0 HD13 LEU A 26 3.695 4.835 0.564 1.00 74.11 H new ATOM 0 HD21 LEU A 26 6.400 4.909 2.030 1.00 61.42 H new ATOM 0 HD22 LEU A 26 5.005 5.971 2.336 1.00 61.42 H new ATOM 0 HD23 LEU A 26 5.698 5.007 3.662 1.00 61.42 H new ATOM 438 N LYS A 27 3.388 1.350 4.518 1.00 10.11 N ATOM 439 CA LYS A 27 4.010 0.095 4.796 1.00 42.22 C ATOM 440 C LYS A 27 3.665 -0.877 3.685 1.00 53.20 C ATOM 441 O LYS A 27 2.515 -0.955 3.259 1.00 43.41 O ATOM 442 CB LYS A 27 3.469 -0.454 6.118 1.00 53.14 C ATOM 443 CG LYS A 27 4.119 -1.731 6.714 1.00 12.54 C ATOM 444 CD LYS A 27 5.501 -1.487 7.341 1.00 12.40 C ATOM 445 CE LYS A 27 6.646 -1.384 6.342 1.00 21.54 C ATOM 446 NZ LYS A 27 6.888 -2.674 5.633 1.00 63.53 N ATOM 0 H LYS A 27 2.498 1.276 4.026 1.00 10.11 H new ATOM 0 HA LYS A 27 5.090 0.224 4.864 1.00 42.22 H new ATOM 0 HB2 LYS A 27 3.551 0.337 6.863 1.00 53.14 H new ATOM 0 HB3 LYS A 27 2.406 -0.656 5.982 1.00 53.14 H new ATOM 0 HG2 LYS A 27 3.454 -2.146 7.472 1.00 12.54 H new ATOM 0 HG3 LYS A 27 4.214 -2.480 5.928 1.00 12.54 H new ATOM 0 HD2 LYS A 27 5.462 -0.567 7.924 1.00 12.40 H new ATOM 0 HD3 LYS A 27 5.717 -2.297 8.037 1.00 12.40 H new ATOM 0 HE2 LYS A 27 6.421 -0.606 5.612 1.00 21.54 H new ATOM 0 HE3 LYS A 27 7.555 -1.080 6.862 1.00 21.54 H new ATOM 0 HZ1 LYS A 27 7.765 -2.606 5.079 1.00 63.53 H new ATOM 0 HZ2 LYS A 27 6.977 -3.441 6.329 1.00 63.53 H new ATOM 0 HZ3 LYS A 27 6.091 -2.875 4.996 1.00 63.53 H new ATOM 460 N ILE A 28 4.650 -1.561 3.198 1.00 15.31 N ATOM 461 CA ILE A 28 4.433 -2.634 2.258 1.00 51.33 C ATOM 462 C ILE A 28 4.381 -3.906 3.052 1.00 53.21 C ATOM 463 O ILE A 28 5.256 -4.137 3.904 1.00 31.23 O ATOM 464 CB ILE A 28 5.572 -2.758 1.197 1.00 3.42 C ATOM 465 CG1 ILE A 28 5.683 -1.495 0.342 1.00 71.22 C ATOM 466 CG2 ILE A 28 5.381 -3.990 0.316 1.00 53.21 C ATOM 467 CD1 ILE A 28 6.692 -1.608 -0.786 1.00 1.03 C ATOM 0 H ILE A 28 5.629 -1.399 3.435 1.00 15.31 H new ATOM 0 HA ILE A 28 3.511 -2.434 1.711 1.00 51.33 H new ATOM 0 HB ILE A 28 6.508 -2.876 1.744 1.00 3.42 H new ATOM 0 HG12 ILE A 28 4.704 -1.265 -0.080 1.00 71.22 H new ATOM 0 HG13 ILE A 28 5.959 -0.657 0.982 1.00 71.22 H new ATOM 0 HG21 ILE A 28 6.191 -4.046 -0.411 1.00 53.21 H new ATOM 0 HG22 ILE A 28 5.388 -4.886 0.937 1.00 53.21 H new ATOM 0 HG23 ILE A 28 4.428 -3.919 -0.207 1.00 53.21 H new ATOM 0 HD11 ILE A 28 6.715 -0.675 -1.348 1.00 1.03 H new ATOM 0 HD12 ILE A 28 7.680 -1.807 -0.372 1.00 1.03 H new ATOM 0 HD13 ILE A 28 6.406 -2.424 -1.449 1.00 1.03 H new ATOM 479 N LEU A 29 3.369 -4.689 2.846 1.00 51.11 N ATOM 480 CA LEU A 29 3.266 -5.944 3.507 1.00 23.40 C ATOM 481 C LEU A 29 3.385 -7.046 2.501 1.00 20.42 C ATOM 482 O LEU A 29 2.496 -7.232 1.663 1.00 3.03 O ATOM 483 CB LEU A 29 1.929 -6.066 4.248 1.00 30.00 C ATOM 484 CG LEU A 29 1.674 -5.066 5.377 1.00 43.11 C ATOM 485 CD1 LEU A 29 0.285 -5.275 5.953 1.00 63.31 C ATOM 486 CD2 LEU A 29 2.727 -5.216 6.468 1.00 51.43 C ATOM 0 H LEU A 29 2.596 -4.474 2.217 1.00 51.11 H new ATOM 0 HA LEU A 29 4.071 -6.019 4.238 1.00 23.40 H new ATOM 0 HB2 LEU A 29 1.126 -5.967 3.518 1.00 30.00 H new ATOM 0 HB3 LEU A 29 1.861 -7.072 4.663 1.00 30.00 H new ATOM 0 HG LEU A 29 1.739 -4.056 4.972 1.00 43.11 H new ATOM 0 HD11 LEU A 29 0.113 -4.559 6.756 1.00 63.31 H new ATOM 0 HD12 LEU A 29 -0.459 -5.129 5.170 1.00 63.31 H new ATOM 0 HD13 LEU A 29 0.203 -6.288 6.347 1.00 63.31 H new ATOM 0 HD21 LEU A 29 2.531 -4.497 7.264 1.00 51.43 H new ATOM 0 HD22 LEU A 29 2.689 -6.227 6.874 1.00 51.43 H new ATOM 0 HD23 LEU A 29 3.716 -5.031 6.047 1.00 51.43 H new ATOM 498 N ASN A 30 4.480 -7.746 2.543 1.00 31.31 N ATOM 499 CA ASN A 30 4.656 -8.913 1.714 1.00 11.14 C ATOM 500 C ASN A 30 4.236 -10.124 2.471 1.00 43.15 C ATOM 501 O ASN A 30 5.020 -10.714 3.215 1.00 3.32 O ATOM 502 CB ASN A 30 6.089 -9.076 1.173 1.00 21.21 C ATOM 503 CG ASN A 30 6.410 -8.172 0.008 1.00 71.32 C ATOM 504 OD1 ASN A 30 6.208 -8.545 -1.129 1.00 24.33 O ATOM 505 ND2 ASN A 30 6.924 -7.000 0.269 1.00 45.50 N ATOM 0 H ASN A 30 5.274 -7.531 3.146 1.00 31.31 H new ATOM 0 HA ASN A 30 4.025 -8.781 0.835 1.00 11.14 H new ATOM 0 HB2 ASN A 30 6.796 -8.878 1.979 1.00 21.21 H new ATOM 0 HB3 ASN A 30 6.236 -10.112 0.867 1.00 21.21 H new ATOM 0 HD21 ASN A 30 7.168 -6.369 -0.494 1.00 45.50 H new ATOM 0 HD22 ASN A 30 7.081 -6.716 1.236 1.00 45.50 H new ATOM 512 N THR A 31 2.988 -10.454 2.346 1.00 2.14 N ATOM 513 CA THR A 31 2.450 -11.588 3.011 1.00 44.23 C ATOM 514 C THR A 31 2.826 -12.851 2.221 1.00 64.43 C ATOM 515 O THR A 31 2.602 -12.909 1.005 1.00 1.41 O ATOM 516 CB THR A 31 0.908 -11.455 3.163 1.00 50.20 C ATOM 517 OG1 THR A 31 0.287 -11.303 1.876 1.00 3.20 O ATOM 518 CG2 THR A 31 0.546 -10.244 4.023 1.00 12.04 C ATOM 0 H THR A 31 2.316 -9.939 1.777 1.00 2.14 H new ATOM 0 HA THR A 31 2.868 -11.658 4.015 1.00 44.23 H new ATOM 0 HB THR A 31 0.547 -12.364 3.645 1.00 50.20 H new ATOM 0 HG1 THR A 31 -0.656 -11.063 1.994 1.00 3.20 H new ATOM 0 HG21 THR A 31 -0.538 -10.173 4.114 1.00 12.04 H new ATOM 0 HG22 THR A 31 0.987 -10.356 5.014 1.00 12.04 H new ATOM 0 HG23 THR A 31 0.931 -9.338 3.555 1.00 12.04 H new ATOM 526 N PRO A 32 3.416 -13.870 2.891 1.00 15.42 N ATOM 527 CA PRO A 32 3.897 -15.137 2.243 1.00 3.42 C ATOM 528 C PRO A 32 2.754 -16.038 1.711 1.00 20.35 C ATOM 529 O PRO A 32 2.836 -17.262 1.751 1.00 61.45 O ATOM 530 CB PRO A 32 4.645 -15.842 3.383 1.00 11.31 C ATOM 531 CG PRO A 32 4.069 -15.287 4.636 1.00 54.24 C ATOM 532 CD PRO A 32 3.687 -13.870 4.343 1.00 71.43 C ATOM 0 HA PRO A 32 4.503 -14.928 1.361 1.00 3.42 H new ATOM 0 HB2 PRO A 32 4.509 -16.922 3.333 1.00 11.31 H new ATOM 0 HB3 PRO A 32 5.717 -15.653 3.326 1.00 11.31 H new ATOM 0 HG2 PRO A 32 3.200 -15.865 4.952 1.00 54.24 H new ATOM 0 HG3 PRO A 32 4.794 -15.332 5.449 1.00 54.24 H new ATOM 0 HD2 PRO A 32 2.809 -13.566 4.914 1.00 71.43 H new ATOM 0 HD3 PRO A 32 4.489 -13.178 4.600 1.00 71.43 H new ATOM 540 N ASN A 33 1.749 -15.417 1.163 1.00 71.41 N ATOM 541 CA ASN A 33 0.582 -16.091 0.627 1.00 50.30 C ATOM 542 C ASN A 33 -0.026 -15.238 -0.471 1.00 60.10 C ATOM 543 O ASN A 33 -0.620 -15.762 -1.401 1.00 54.23 O ATOM 544 CB ASN A 33 -0.481 -16.321 1.718 1.00 51.10 C ATOM 545 CG ASN A 33 -1.053 -15.015 2.223 1.00 45.04 C ATOM 546 OD1 ASN A 33 -2.062 -14.521 1.725 1.00 54.31 O ATOM 547 ND2 ASN A 33 -0.415 -14.437 3.193 1.00 13.55 N ATOM 0 H ASN A 33 1.709 -14.402 1.070 1.00 71.41 H new ATOM 0 HA ASN A 33 0.897 -17.059 0.236 1.00 50.30 H new ATOM 0 HB2 ASN A 33 -1.284 -16.940 1.319 1.00 51.10 H new ATOM 0 HB3 ASN A 33 -0.038 -16.870 2.549 1.00 51.10 H new ATOM 0 HD21 ASN A 33 -0.748 -13.547 3.564 1.00 13.55 H new ATOM 0 HD22 ASN A 33 0.420 -14.872 3.585 1.00 13.55 H new ATOM 554 N CYS A 34 0.154 -13.914 -0.383 1.00 10.04 N ATOM 555 CA CYS A 34 -0.456 -13.040 -1.365 1.00 63.22 C ATOM 556 C CYS A 34 0.598 -12.411 -2.274 1.00 53.44 C ATOM 557 O CYS A 34 0.919 -12.971 -3.329 1.00 33.14 O ATOM 558 CB CYS A 34 -1.281 -11.906 -0.682 1.00 73.34 C ATOM 559 SG CYS A 34 -2.261 -10.867 -1.826 1.00 43.21 S ATOM 0 H CYS A 34 0.702 -13.445 0.339 1.00 10.04 H new ATOM 0 HA CYS A 34 -1.126 -13.657 -1.964 1.00 63.22 H new ATOM 0 HB2 CYS A 34 -1.957 -12.356 0.045 1.00 73.34 H new ATOM 0 HB3 CYS A 34 -0.597 -11.264 -0.127 1.00 73.34 H new ATOM 0 HG CYS A 34 -2.904 -9.963 -1.148 1.00 43.21 H new ATOM 564 N ALA A 35 1.173 -11.297 -1.829 1.00 52.34 N ATOM 565 CA ALA A 35 2.088 -10.478 -2.611 1.00 25.25 C ATOM 566 C ALA A 35 2.307 -9.217 -1.821 1.00 2.14 C ATOM 567 O ALA A 35 2.194 -9.241 -0.592 1.00 64.25 O ATOM 568 CB ALA A 35 1.457 -10.125 -3.963 1.00 52.42 C ATOM 0 H ALA A 35 1.010 -10.932 -0.891 1.00 52.34 H new ATOM 0 HA ALA A 35 3.022 -11.007 -2.800 1.00 25.25 H new ATOM 0 HB1 ALA A 35 2.150 -9.512 -4.539 1.00 52.42 H new ATOM 0 HB2 ALA A 35 1.239 -11.041 -4.513 1.00 52.42 H new ATOM 0 HB3 ALA A 35 0.533 -9.571 -3.800 1.00 52.42 H new ATOM 574 N LEU A 36 2.619 -8.134 -2.497 1.00 75.44 N ATOM 575 CA LEU A 36 2.791 -6.867 -1.843 1.00 41.03 C ATOM 576 C LEU A 36 1.471 -6.160 -1.695 1.00 51.33 C ATOM 577 O LEU A 36 0.886 -5.723 -2.685 1.00 41.13 O ATOM 578 CB LEU A 36 3.695 -5.894 -2.625 1.00 22.04 C ATOM 579 CG LEU A 36 5.150 -6.247 -2.883 1.00 41.33 C ATOM 580 CD1 LEU A 36 5.293 -7.361 -3.900 1.00 4.33 C ATOM 581 CD2 LEU A 36 5.897 -5.007 -3.317 1.00 24.22 C ATOM 0 H LEU A 36 2.759 -8.111 -3.507 1.00 75.44 H new ATOM 0 HA LEU A 36 3.247 -7.110 -0.883 1.00 41.03 H new ATOM 0 HB2 LEU A 36 3.226 -5.725 -3.594 1.00 22.04 H new ATOM 0 HB3 LEU A 36 3.682 -4.942 -2.094 1.00 22.04 H new ATOM 0 HG LEU A 36 5.584 -6.621 -1.956 1.00 41.33 H new ATOM 0 HD11 LEU A 36 6.350 -7.580 -4.053 1.00 4.33 H new ATOM 0 HD12 LEU A 36 4.786 -8.254 -3.535 1.00 4.33 H new ATOM 0 HD13 LEU A 36 4.846 -7.051 -4.845 1.00 4.33 H new ATOM 0 HD21 LEU A 36 6.941 -5.258 -3.503 1.00 24.22 H new ATOM 0 HD22 LEU A 36 5.450 -4.614 -4.230 1.00 24.22 H new ATOM 0 HD23 LEU A 36 5.839 -4.254 -2.531 1.00 24.22 H new ATOM 593 N GLN A 37 0.983 -6.065 -0.502 1.00 15.22 N ATOM 594 CA GLN A 37 -0.097 -5.170 -0.276 1.00 5.34 C ATOM 595 C GLN A 37 0.420 -4.005 0.494 1.00 11.22 C ATOM 596 O GLN A 37 1.056 -4.166 1.528 1.00 3.23 O ATOM 597 CB GLN A 37 -1.395 -5.783 0.320 1.00 54.40 C ATOM 598 CG GLN A 37 -1.296 -6.711 1.534 1.00 14.43 C ATOM 599 CD GLN A 37 -1.033 -8.160 1.159 1.00 3.13 C ATOM 600 OE1 GLN A 37 -1.961 -8.917 0.929 1.00 2.20 O ATOM 601 NE2 GLN A 37 0.177 -8.564 1.144 1.00 12.11 N ATOM 0 H GLN A 37 1.308 -6.585 0.314 1.00 15.22 H new ATOM 0 HA GLN A 37 -0.456 -4.851 -1.254 1.00 5.34 H new ATOM 0 HB2 GLN A 37 -2.053 -4.957 0.592 1.00 54.40 H new ATOM 0 HB3 GLN A 37 -1.891 -6.337 -0.477 1.00 54.40 H new ATOM 0 HG2 GLN A 37 -0.497 -6.361 2.187 1.00 14.43 H new ATOM 0 HG3 GLN A 37 -2.223 -6.652 2.105 1.00 14.43 H new ATOM 0 HE21 GLN A 37 0.935 -7.911 1.340 1.00 12.11 H new ATOM 0 HE22 GLN A 37 0.386 -9.540 0.936 1.00 12.11 H new ATOM 610 N ILE A 38 0.183 -2.844 -0.019 1.00 71.45 N ATOM 611 CA ILE A 38 0.752 -1.644 0.537 1.00 10.42 C ATOM 612 C ILE A 38 -0.351 -0.754 1.045 1.00 22.11 C ATOM 613 O ILE A 38 -1.443 -0.771 0.511 1.00 74.25 O ATOM 614 CB ILE A 38 1.523 -0.898 -0.563 1.00 52.12 C ATOM 615 CG1 ILE A 38 2.406 -1.881 -1.326 1.00 21.44 C ATOM 616 CG2 ILE A 38 2.381 0.216 0.043 1.00 32.32 C ATOM 617 CD1 ILE A 38 3.127 -1.266 -2.475 1.00 63.32 C ATOM 0 H ILE A 38 -0.409 -2.691 -0.835 1.00 71.45 H new ATOM 0 HA ILE A 38 1.422 -1.904 1.356 1.00 10.42 H new ATOM 0 HB ILE A 38 0.807 -0.446 -1.250 1.00 52.12 H new ATOM 0 HG12 ILE A 38 3.135 -2.311 -0.639 1.00 21.44 H new ATOM 0 HG13 ILE A 38 1.789 -2.702 -1.692 1.00 21.44 H new ATOM 0 HG21 ILE A 38 2.920 0.733 -0.751 1.00 32.32 H new ATOM 0 HG22 ILE A 38 1.740 0.924 0.568 1.00 32.32 H new ATOM 0 HG23 ILE A 38 3.095 -0.215 0.744 1.00 32.32 H new ATOM 0 HD11 ILE A 38 3.735 -2.023 -2.970 1.00 63.32 H new ATOM 0 HD12 ILE A 38 2.404 -0.860 -3.183 1.00 63.32 H new ATOM 0 HD13 ILE A 38 3.770 -0.464 -2.114 1.00 63.32 H new ATOM 629 N VAL A 39 -0.062 0.018 2.053 1.00 51.13 N ATOM 630 CA VAL A 39 -1.032 0.898 2.667 1.00 42.24 C ATOM 631 C VAL A 39 -0.464 2.313 2.765 1.00 4.15 C ATOM 632 O VAL A 39 0.681 2.482 3.130 1.00 42.44 O ATOM 633 CB VAL A 39 -1.450 0.386 4.077 1.00 15.01 C ATOM 634 CG1 VAL A 39 -2.199 -0.937 3.977 1.00 53.43 C ATOM 635 CG2 VAL A 39 -0.228 0.225 4.978 1.00 72.10 C ATOM 0 H VAL A 39 0.863 0.059 2.481 1.00 51.13 H new ATOM 0 HA VAL A 39 -1.923 0.911 2.039 1.00 42.24 H new ATOM 0 HB VAL A 39 -2.115 1.129 4.516 1.00 15.01 H new ATOM 0 HG11 VAL A 39 -2.480 -1.273 4.975 1.00 53.43 H new ATOM 0 HG12 VAL A 39 -3.097 -0.802 3.374 1.00 53.43 H new ATOM 0 HG13 VAL A 39 -1.557 -1.684 3.510 1.00 53.43 H new ATOM 0 HG21 VAL A 39 -0.543 -0.134 5.958 1.00 72.10 H new ATOM 0 HG22 VAL A 39 0.460 -0.494 4.533 1.00 72.10 H new ATOM 0 HG23 VAL A 39 0.273 1.187 5.087 1.00 72.10 H new ATOM 645 N ALA A 40 -1.252 3.300 2.400 1.00 2.24 N ATOM 646 CA ALA A 40 -0.844 4.700 2.450 1.00 23.14 C ATOM 647 C ALA A 40 -1.801 5.498 3.273 1.00 1.45 C ATOM 648 O ALA A 40 -2.976 5.580 2.933 1.00 24.44 O ATOM 649 CB ALA A 40 -0.843 5.310 1.060 1.00 54.43 C ATOM 0 H ALA A 40 -2.202 3.160 2.057 1.00 2.24 H new ATOM 0 HA ALA A 40 0.156 4.725 2.884 1.00 23.14 H new ATOM 0 HB1 ALA A 40 -0.536 6.354 1.121 1.00 54.43 H new ATOM 0 HB2 ALA A 40 -0.147 4.764 0.423 1.00 54.43 H new ATOM 0 HB3 ALA A 40 -1.845 5.251 0.636 1.00 54.43 H new ATOM 655 N ARG A 41 -1.339 6.091 4.328 1.00 20.34 N ATOM 656 CA ARG A 41 -2.186 6.970 5.069 1.00 0.42 C ATOM 657 C ARG A 41 -1.914 8.367 4.651 1.00 55.21 C ATOM 658 O ARG A 41 -0.785 8.833 4.714 1.00 40.35 O ATOM 659 CB ARG A 41 -2.077 6.761 6.566 1.00 31.12 C ATOM 660 CG ARG A 41 -2.856 7.741 7.413 1.00 43.25 C ATOM 661 CD ARG A 41 -3.199 7.132 8.778 1.00 75.41 C ATOM 662 NE ARG A 41 -2.067 6.452 9.425 1.00 25.04 N ATOM 663 CZ ARG A 41 -2.054 6.032 10.702 1.00 25.24 C ATOM 664 NH1 ARG A 41 -3.051 6.344 11.527 1.00 73.45 N ATOM 665 NH2 ARG A 41 -1.044 5.306 11.149 1.00 31.32 N ATOM 0 H ARG A 41 -0.392 5.985 4.692 1.00 20.34 H new ATOM 0 HA ARG A 41 -3.226 6.739 4.840 1.00 0.42 H new ATOM 0 HB2 ARG A 41 -2.417 5.752 6.801 1.00 31.12 H new ATOM 0 HB3 ARG A 41 -1.026 6.817 6.849 1.00 31.12 H new ATOM 0 HG2 ARG A 41 -2.273 8.651 7.553 1.00 43.25 H new ATOM 0 HG3 ARG A 41 -3.773 8.026 6.897 1.00 43.25 H new ATOM 0 HD2 ARG A 41 -3.562 7.921 9.437 1.00 75.41 H new ATOM 0 HD3 ARG A 41 -4.015 6.421 8.653 1.00 75.41 H new ATOM 0 HE ARG A 41 -1.231 6.287 8.864 1.00 25.04 H new ATOM 0 HH11 ARG A 41 -3.833 6.906 11.192 1.00 73.45 H new ATOM 0 HH12 ARG A 41 -3.033 6.021 12.494 1.00 73.45 H new ATOM 0 HH21 ARG A 41 -0.274 5.064 10.525 1.00 31.32 H new ATOM 0 HH22 ARG A 41 -1.034 4.987 12.118 1.00 31.32 H new ATOM 679 N LEU A 42 -2.942 9.005 4.182 1.00 53.21 N ATOM 680 CA LEU A 42 -2.840 10.343 3.614 1.00 25.40 C ATOM 681 C LEU A 42 -2.559 11.370 4.690 1.00 3.22 C ATOM 682 O LEU A 42 -3.056 11.254 5.794 1.00 21.34 O ATOM 683 CB LEU A 42 -4.124 10.725 2.855 1.00 55.23 C ATOM 684 CG LEU A 42 -4.603 9.758 1.744 1.00 53.13 C ATOM 685 CD1 LEU A 42 -5.595 10.408 0.787 1.00 12.35 C ATOM 686 CD2 LEU A 42 -3.460 9.075 0.998 1.00 60.31 C ATOM 0 H LEU A 42 -3.888 8.622 4.176 1.00 53.21 H new ATOM 0 HA LEU A 42 -2.008 10.333 2.910 1.00 25.40 H new ATOM 0 HB2 LEU A 42 -4.929 10.829 3.583 1.00 55.23 H new ATOM 0 HB3 LEU A 42 -3.972 11.707 2.406 1.00 55.23 H new ATOM 0 HG LEU A 42 -5.138 8.966 2.268 1.00 53.13 H new ATOM 0 HD11 LEU A 42 -5.897 9.685 0.029 1.00 12.35 H new ATOM 0 HD12 LEU A 42 -6.472 10.739 1.342 1.00 12.35 H new ATOM 0 HD13 LEU A 42 -5.126 11.265 0.304 1.00 12.35 H new ATOM 0 HD21 LEU A 42 -3.868 8.412 0.235 1.00 60.31 H new ATOM 0 HD22 LEU A 42 -2.832 9.830 0.525 1.00 60.31 H new ATOM 0 HD23 LEU A 42 -2.863 8.494 1.701 1.00 60.31 H new ATOM 698 N LYS A 43 -1.744 12.348 4.376 1.00 3.04 N ATOM 699 CA LYS A 43 -1.445 13.414 5.314 1.00 73.32 C ATOM 700 C LYS A 43 -2.667 14.309 5.520 1.00 11.34 C ATOM 701 O LYS A 43 -2.975 14.704 6.638 1.00 61.34 O ATOM 702 CB LYS A 43 -0.252 14.253 4.844 1.00 33.45 C ATOM 703 CG LYS A 43 1.014 13.490 4.694 1.00 12.52 C ATOM 704 CD LYS A 43 2.127 14.397 4.255 1.00 3.13 C ATOM 705 CE LYS A 43 3.432 13.695 4.397 1.00 34.02 C ATOM 706 NZ LYS A 43 4.583 14.546 4.028 1.00 34.20 N ATOM 0 H LYS A 43 -1.272 12.432 3.476 1.00 3.04 H new ATOM 0 HA LYS A 43 -1.181 12.951 6.265 1.00 73.32 H new ATOM 0 HB2 LYS A 43 -0.501 14.712 3.887 1.00 33.45 H new ATOM 0 HB3 LYS A 43 -0.091 15.064 5.554 1.00 33.45 H new ATOM 0 HG2 LYS A 43 1.275 13.017 5.641 1.00 12.52 H new ATOM 0 HG3 LYS A 43 0.879 12.691 3.965 1.00 12.52 H new ATOM 0 HD2 LYS A 43 1.976 14.698 3.218 1.00 3.13 H new ATOM 0 HD3 LYS A 43 2.125 15.307 4.855 1.00 3.13 H new ATOM 0 HE2 LYS A 43 3.549 13.360 5.428 1.00 34.02 H new ATOM 0 HE3 LYS A 43 3.430 12.803 3.770 1.00 34.02 H new ATOM 0 HZ1 LYS A 43 5.465 14.007 4.146 1.00 34.20 H new ATOM 0 HZ2 LYS A 43 4.490 14.845 3.036 1.00 34.20 H new ATOM 0 HZ3 LYS A 43 4.605 15.385 4.642 1.00 34.20 H new ATOM 720 N ASN A 44 -3.369 14.600 4.437 1.00 53.30 N ATOM 721 CA ASN A 44 -4.556 15.457 4.516 1.00 51.12 C ATOM 722 C ASN A 44 -5.804 14.672 4.847 1.00 34.14 C ATOM 723 O ASN A 44 -6.531 15.020 5.775 1.00 43.43 O ATOM 724 CB ASN A 44 -4.754 16.276 3.231 1.00 73.23 C ATOM 725 CG ASN A 44 -6.063 17.073 3.218 1.00 24.53 C ATOM 726 OD1 ASN A 44 -7.100 16.590 2.737 1.00 4.11 O ATOM 727 ND2 ASN A 44 -6.035 18.268 3.744 1.00 0.22 N ATOM 0 H ASN A 44 -3.147 14.263 3.500 1.00 53.30 H new ATOM 0 HA ASN A 44 -4.379 16.154 5.335 1.00 51.12 H new ATOM 0 HB2 ASN A 44 -3.916 16.964 3.114 1.00 73.23 H new ATOM 0 HB3 ASN A 44 -4.737 15.604 2.373 1.00 73.23 H new ATOM 0 HD21 ASN A 44 -6.883 18.835 3.768 1.00 0.22 H new ATOM 0 HD22 ASN A 44 -5.165 18.635 4.131 1.00 0.22 H new ATOM 734 N ASN A 45 -6.056 13.607 4.098 1.00 51.25 N ATOM 735 CA ASN A 45 -7.249 12.797 4.325 1.00 0.04 C ATOM 736 C ASN A 45 -7.136 12.040 5.637 1.00 71.33 C ATOM 737 O ASN A 45 -8.131 11.734 6.278 1.00 52.12 O ATOM 738 CB ASN A 45 -7.485 11.838 3.161 1.00 1.44 C ATOM 739 CG ASN A 45 -8.778 11.035 3.248 1.00 52.14 C ATOM 740 OD1 ASN A 45 -9.784 11.475 3.816 1.00 22.55 O ATOM 741 ND2 ASN A 45 -8.764 9.867 2.658 1.00 4.10 N ATOM 0 H ASN A 45 -5.459 13.285 3.336 1.00 51.25 H new ATOM 0 HA ASN A 45 -8.109 13.464 4.388 1.00 0.04 H new ATOM 0 HB2 ASN A 45 -7.490 12.409 2.233 1.00 1.44 H new ATOM 0 HB3 ASN A 45 -6.646 11.145 3.104 1.00 1.44 H new ATOM 0 HD21 ASN A 45 -9.603 9.286 2.657 1.00 4.10 H new ATOM 0 HD22 ASN A 45 -7.915 9.537 2.199 1.00 4.10 H new ATOM 748 N ASN A 46 -5.890 11.743 6.017 1.00 53.31 N ATOM 749 CA ASN A 46 -5.524 11.019 7.266 1.00 25.52 C ATOM 750 C ASN A 46 -6.087 9.589 7.214 1.00 24.14 C ATOM 751 O ASN A 46 -6.101 8.855 8.192 1.00 71.13 O ATOM 752 CB ASN A 46 -6.015 11.793 8.523 1.00 43.33 C ATOM 753 CG ASN A 46 -5.272 11.429 9.818 1.00 12.13 C ATOM 754 OD1 ASN A 46 -4.754 10.329 9.987 1.00 13.41 O ATOM 755 ND2 ASN A 46 -5.218 12.356 10.737 1.00 25.50 N ATOM 0 H ASN A 46 -5.077 12.001 5.458 1.00 53.31 H new ATOM 0 HA ASN A 46 -4.438 10.956 7.341 1.00 25.52 H new ATOM 0 HB2 ASN A 46 -5.905 12.862 8.343 1.00 43.33 H new ATOM 0 HB3 ASN A 46 -7.079 11.601 8.662 1.00 43.33 H new ATOM 0 HD21 ASN A 46 -4.738 12.173 11.618 1.00 25.50 H new ATOM 0 HD22 ASN A 46 -5.656 13.262 10.573 1.00 25.50 H new ATOM 762 N ARG A 47 -6.530 9.199 6.047 1.00 22.12 N ATOM 763 CA ARG A 47 -7.067 7.883 5.849 1.00 23.32 C ATOM 764 C ARG A 47 -6.141 7.065 5.045 1.00 5.54 C ATOM 765 O ARG A 47 -5.373 7.596 4.239 1.00 44.14 O ATOM 766 CB ARG A 47 -8.465 7.891 5.272 1.00 70.54 C ATOM 767 CG ARG A 47 -9.477 8.493 6.209 1.00 74.00 C ATOM 768 CD ARG A 47 -10.865 8.451 5.635 1.00 73.22 C ATOM 769 NE ARG A 47 -11.834 9.033 6.558 1.00 60.12 N ATOM 770 CZ ARG A 47 -13.098 9.333 6.257 1.00 72.23 C ATOM 771 NH1 ARG A 47 -13.580 9.076 5.043 1.00 12.00 N ATOM 772 NH2 ARG A 47 -13.878 9.875 7.179 1.00 63.35 N ATOM 0 H ARG A 47 -6.528 9.784 5.212 1.00 22.12 H new ATOM 0 HA ARG A 47 -7.164 7.425 6.833 1.00 23.32 H new ATOM 0 HB2 ARG A 47 -8.464 8.450 4.337 1.00 70.54 H new ATOM 0 HB3 ARG A 47 -8.760 6.870 5.032 1.00 70.54 H new ATOM 0 HG2 ARG A 47 -9.459 7.955 7.157 1.00 74.00 H new ATOM 0 HG3 ARG A 47 -9.204 9.526 6.424 1.00 74.00 H new ATOM 0 HD2 ARG A 47 -10.887 8.994 4.690 1.00 73.22 H new ATOM 0 HD3 ARG A 47 -11.140 7.419 5.417 1.00 73.22 H new ATOM 0 HE ARG A 47 -11.519 9.226 7.509 1.00 60.12 H new ATOM 0 HH11 ARG A 47 -12.982 8.647 4.337 1.00 12.00 H new ATOM 0 HH12 ARG A 47 -14.548 9.308 4.819 1.00 12.00 H new ATOM 0 HH21 ARG A 47 -13.511 10.061 8.112 1.00 63.35 H new ATOM 0 HH22 ARG A 47 -14.846 10.107 6.956 1.00 63.35 H new ATOM 786 N GLN A 48 -6.183 5.809 5.268 1.00 2.00 N ATOM 787 CA GLN A 48 -5.308 4.912 4.657 1.00 24.54 C ATOM 788 C GLN A 48 -5.946 4.141 3.521 1.00 33.34 C ATOM 789 O GLN A 48 -6.997 3.515 3.673 1.00 14.53 O ATOM 790 CB GLN A 48 -4.710 4.028 5.715 1.00 74.30 C ATOM 791 CG GLN A 48 -3.869 2.920 5.192 1.00 70.44 C ATOM 792 CD GLN A 48 -3.032 2.291 6.272 1.00 40.03 C ATOM 793 OE1 GLN A 48 -1.907 2.726 6.536 1.00 3.23 O ATOM 794 NE2 GLN A 48 -3.555 1.274 6.901 1.00 33.24 N ATOM 0 H GLN A 48 -6.851 5.371 5.902 1.00 2.00 H new ATOM 0 HA GLN A 48 -4.506 5.471 4.174 1.00 24.54 H new ATOM 0 HB2 GLN A 48 -4.106 4.641 6.383 1.00 74.30 H new ATOM 0 HB3 GLN A 48 -5.516 3.604 6.314 1.00 74.30 H new ATOM 0 HG2 GLN A 48 -4.508 2.161 4.740 1.00 70.44 H new ATOM 0 HG3 GLN A 48 -3.219 3.299 4.404 1.00 70.44 H new ATOM 0 HE21 GLN A 48 -4.488 0.946 6.652 1.00 33.24 H new ATOM 0 HE22 GLN A 48 -3.031 0.808 7.641 1.00 33.24 H new ATOM 803 N VAL A 49 -5.302 4.216 2.387 1.00 51.12 N ATOM 804 CA VAL A 49 -5.705 3.523 1.195 1.00 35.32 C ATOM 805 C VAL A 49 -4.598 2.579 0.773 1.00 51.34 C ATOM 806 O VAL A 49 -3.426 2.884 0.938 1.00 70.22 O ATOM 807 CB VAL A 49 -6.014 4.520 0.028 1.00 1.43 C ATOM 808 CG1 VAL A 49 -7.204 5.394 0.378 1.00 33.41 C ATOM 809 CG2 VAL A 49 -4.805 5.408 -0.273 1.00 71.31 C ATOM 0 H VAL A 49 -4.459 4.777 2.265 1.00 51.12 H new ATOM 0 HA VAL A 49 -6.617 2.967 1.413 1.00 35.32 H new ATOM 0 HB VAL A 49 -6.245 3.929 -0.858 1.00 1.43 H new ATOM 0 HG11 VAL A 49 -7.405 6.081 -0.444 1.00 33.41 H new ATOM 0 HG12 VAL A 49 -8.079 4.766 0.549 1.00 33.41 H new ATOM 0 HG13 VAL A 49 -6.984 5.963 1.281 1.00 33.41 H new ATOM 0 HG21 VAL A 49 -5.048 6.090 -1.088 1.00 71.31 H new ATOM 0 HG22 VAL A 49 -4.545 5.982 0.616 1.00 71.31 H new ATOM 0 HG23 VAL A 49 -3.959 4.785 -0.562 1.00 71.31 H new ATOM 819 N CYS A 50 -4.960 1.437 0.291 1.00 41.13 N ATOM 820 CA CYS A 50 -3.984 0.498 -0.237 1.00 32.51 C ATOM 821 C CYS A 50 -3.379 1.020 -1.512 1.00 12.43 C ATOM 822 O CYS A 50 -4.086 1.563 -2.363 1.00 71.12 O ATOM 823 CB CYS A 50 -4.596 -0.867 -0.469 1.00 31.43 C ATOM 824 SG CYS A 50 -5.161 -1.687 1.053 1.00 73.44 S ATOM 0 H CYS A 50 -5.927 1.115 0.245 1.00 41.13 H new ATOM 0 HA CYS A 50 -3.196 0.391 0.509 1.00 32.51 H new ATOM 0 HB2 CYS A 50 -5.441 -0.765 -1.151 1.00 31.43 H new ATOM 0 HB3 CYS A 50 -3.863 -1.504 -0.963 1.00 31.43 H new ATOM 829 N ILE A 51 -2.089 0.870 -1.648 1.00 15.43 N ATOM 830 CA ILE A 51 -1.399 1.363 -2.811 1.00 43.01 C ATOM 831 C ILE A 51 -1.116 0.209 -3.732 1.00 15.23 C ATOM 832 O ILE A 51 -0.816 -0.894 -3.272 1.00 74.24 O ATOM 833 CB ILE A 51 -0.035 1.991 -2.472 1.00 22.00 C ATOM 834 CG1 ILE A 51 -0.103 2.861 -1.233 1.00 55.52 C ATOM 835 CG2 ILE A 51 0.433 2.828 -3.650 1.00 70.24 C ATOM 836 CD1 ILE A 51 1.238 3.464 -0.880 1.00 55.01 C ATOM 0 H ILE A 51 -1.491 0.407 -0.963 1.00 15.43 H new ATOM 0 HA ILE A 51 -2.041 2.121 -3.260 1.00 43.01 H new ATOM 0 HB ILE A 51 0.667 1.182 -2.271 1.00 22.00 H new ATOM 0 HG12 ILE A 51 -0.827 3.660 -1.392 1.00 55.52 H new ATOM 0 HG13 ILE A 51 -0.464 2.266 -0.394 1.00 55.52 H new ATOM 0 HG21 ILE A 51 1.399 3.276 -3.417 1.00 70.24 H new ATOM 0 HG22 ILE A 51 0.530 2.194 -4.531 1.00 70.24 H new ATOM 0 HG23 ILE A 51 -0.294 3.616 -3.848 1.00 70.24 H new ATOM 0 HD11 ILE A 51 1.136 4.078 0.015 1.00 55.01 H new ATOM 0 HD12 ILE A 51 1.957 2.667 -0.693 1.00 55.01 H new ATOM 0 HD13 ILE A 51 1.588 4.082 -1.707 1.00 55.01 H new ATOM 848 N ASP A 52 -1.208 0.459 -5.007 1.00 41.23 N ATOM 849 CA ASP A 52 -0.900 -0.536 -6.015 1.00 21.33 C ATOM 850 C ASP A 52 0.629 -0.699 -6.106 1.00 4.25 C ATOM 851 O ASP A 52 1.345 0.268 -6.395 1.00 3.03 O ATOM 852 CB ASP A 52 -1.472 -0.094 -7.366 1.00 32.22 C ATOM 853 CG ASP A 52 -1.206 -1.071 -8.483 1.00 44.32 C ATOM 854 OD1 ASP A 52 -2.035 -1.973 -8.711 1.00 21.11 O ATOM 855 OD2 ASP A 52 -0.184 -0.936 -9.161 1.00 25.20 O ATOM 0 H ASP A 52 -1.499 1.360 -5.386 1.00 41.23 H new ATOM 0 HA ASP A 52 -1.348 -1.492 -5.745 1.00 21.33 H new ATOM 0 HB2 ASP A 52 -2.548 0.047 -7.267 1.00 32.22 H new ATOM 0 HB3 ASP A 52 -1.047 0.874 -7.632 1.00 32.22 H new ATOM 860 N PRO A 53 1.146 -1.921 -5.863 1.00 23.04 N ATOM 861 CA PRO A 53 2.597 -2.196 -5.821 1.00 43.43 C ATOM 862 C PRO A 53 3.333 -2.052 -7.160 1.00 4.10 C ATOM 863 O PRO A 53 4.543 -2.307 -7.234 1.00 43.44 O ATOM 864 CB PRO A 53 2.677 -3.637 -5.322 1.00 51.22 C ATOM 865 CG PRO A 53 1.371 -4.239 -5.706 1.00 12.05 C ATOM 866 CD PRO A 53 0.361 -3.135 -5.576 1.00 2.13 C ATOM 0 HA PRO A 53 3.094 -1.463 -5.186 1.00 43.43 H new ATOM 0 HB2 PRO A 53 3.510 -4.170 -5.781 1.00 51.22 H new ATOM 0 HB3 PRO A 53 2.830 -3.675 -4.243 1.00 51.22 H new ATOM 0 HG2 PRO A 53 1.402 -4.624 -6.725 1.00 12.05 H new ATOM 0 HG3 PRO A 53 1.120 -5.078 -5.056 1.00 12.05 H new ATOM 0 HD2 PRO A 53 -0.462 -3.258 -6.280 1.00 2.13 H new ATOM 0 HD3 PRO A 53 -0.076 -3.105 -4.578 1.00 2.13 H new ATOM 874 N LYS A 54 2.627 -1.675 -8.211 1.00 4.22 N ATOM 875 CA LYS A 54 3.264 -1.431 -9.477 1.00 13.41 C ATOM 876 C LYS A 54 3.816 -0.009 -9.549 1.00 20.53 C ATOM 877 O LYS A 54 4.475 0.353 -10.517 1.00 1.55 O ATOM 878 CB LYS A 54 2.337 -1.700 -10.670 1.00 3.33 C ATOM 879 CG LYS A 54 1.983 -3.166 -10.957 1.00 74.35 C ATOM 880 CD LYS A 54 1.190 -3.857 -9.855 1.00 51.40 C ATOM 881 CE LYS A 54 0.875 -5.295 -10.255 1.00 41.43 C ATOM 882 NZ LYS A 54 0.196 -6.055 -9.181 1.00 43.14 N ATOM 0 H LYS A 54 1.617 -1.534 -8.206 1.00 4.22 H new ATOM 0 HA LYS A 54 4.091 -2.138 -9.544 1.00 13.41 H new ATOM 0 HB2 LYS A 54 1.409 -1.152 -10.509 1.00 3.33 H new ATOM 0 HB3 LYS A 54 2.803 -1.282 -11.563 1.00 3.33 H new ATOM 0 HG2 LYS A 54 1.409 -3.212 -11.883 1.00 74.35 H new ATOM 0 HG3 LYS A 54 2.905 -3.722 -11.125 1.00 74.35 H new ATOM 0 HD2 LYS A 54 1.760 -3.847 -8.926 1.00 51.40 H new ATOM 0 HD3 LYS A 54 0.264 -3.313 -9.667 1.00 51.40 H new ATOM 0 HE2 LYS A 54 0.245 -5.290 -11.144 1.00 41.43 H new ATOM 0 HE3 LYS A 54 1.801 -5.803 -10.524 1.00 41.43 H new ATOM 0 HZ1 LYS A 54 0.007 -7.024 -9.508 1.00 43.14 H new ATOM 0 HZ2 LYS A 54 0.806 -6.087 -8.339 1.00 43.14 H new ATOM 0 HZ3 LYS A 54 -0.702 -5.589 -8.941 1.00 43.14 H new ATOM 896 N LEU A 55 3.531 0.810 -8.533 1.00 73.22 N ATOM 897 CA LEU A 55 4.090 2.155 -8.500 1.00 51.20 C ATOM 898 C LEU A 55 5.592 2.113 -8.323 1.00 5.24 C ATOM 899 O LEU A 55 6.115 1.517 -7.366 1.00 31.25 O ATOM 900 CB LEU A 55 3.436 3.052 -7.446 1.00 40.24 C ATOM 901 CG LEU A 55 1.966 3.399 -7.668 1.00 52.24 C ATOM 902 CD1 LEU A 55 1.475 4.326 -6.578 1.00 73.11 C ATOM 903 CD2 LEU A 55 1.779 4.043 -9.021 1.00 23.54 C ATOM 0 H LEU A 55 2.932 0.570 -7.743 1.00 73.22 H new ATOM 0 HA LEU A 55 3.865 2.606 -9.467 1.00 51.20 H new ATOM 0 HB2 LEU A 55 3.529 2.563 -6.476 1.00 40.24 H new ATOM 0 HB3 LEU A 55 4.002 3.982 -7.390 1.00 40.24 H new ATOM 0 HG LEU A 55 1.383 2.479 -7.634 1.00 52.24 H new ATOM 0 HD11 LEU A 55 0.425 4.565 -6.749 1.00 73.11 H new ATOM 0 HD12 LEU A 55 1.583 3.838 -5.609 1.00 73.11 H new ATOM 0 HD13 LEU A 55 2.063 5.244 -6.589 1.00 73.11 H new ATOM 0 HD21 LEU A 55 0.726 4.285 -9.166 1.00 23.54 H new ATOM 0 HD22 LEU A 55 2.372 4.956 -9.075 1.00 23.54 H new ATOM 0 HD23 LEU A 55 2.103 3.353 -9.800 1.00 23.54 H new ATOM 915 N LYS A 56 6.273 2.750 -9.235 1.00 41.32 N ATOM 916 CA LYS A 56 7.713 2.740 -9.292 1.00 53.31 C ATOM 917 C LYS A 56 8.312 3.479 -8.103 1.00 33.42 C ATOM 918 O LYS A 56 9.308 3.028 -7.545 1.00 62.32 O ATOM 919 CB LYS A 56 8.171 3.303 -10.676 1.00 23.14 C ATOM 920 CG LYS A 56 9.685 3.299 -11.004 1.00 41.50 C ATOM 921 CD LYS A 56 10.503 4.350 -10.244 1.00 22.51 C ATOM 922 CE LYS A 56 9.996 5.764 -10.509 1.00 4.11 C ATOM 923 NZ LYS A 56 10.892 6.793 -9.943 1.00 72.53 N ATOM 0 H LYS A 56 5.837 3.301 -9.974 1.00 41.32 H new ATOM 0 HA LYS A 56 8.087 1.719 -9.214 1.00 53.31 H new ATOM 0 HB2 LYS A 56 7.661 2.733 -11.452 1.00 23.14 H new ATOM 0 HB3 LYS A 56 7.817 4.331 -10.751 1.00 23.14 H new ATOM 0 HG2 LYS A 56 10.089 2.312 -10.781 1.00 41.50 H new ATOM 0 HG3 LYS A 56 9.812 3.462 -12.074 1.00 41.50 H new ATOM 0 HD2 LYS A 56 10.458 4.142 -9.175 1.00 22.51 H new ATOM 0 HD3 LYS A 56 11.550 4.278 -10.539 1.00 22.51 H new ATOM 0 HE2 LYS A 56 9.901 5.919 -11.584 1.00 4.11 H new ATOM 0 HE3 LYS A 56 9.000 5.877 -10.081 1.00 4.11 H new ATOM 0 HZ1 LYS A 56 10.416 7.718 -9.965 1.00 72.53 H new ATOM 0 HZ2 LYS A 56 11.126 6.547 -8.960 1.00 72.53 H new ATOM 0 HZ3 LYS A 56 11.766 6.840 -10.505 1.00 72.53 H new ATOM 937 N TRP A 57 7.691 4.587 -7.679 1.00 64.34 N ATOM 938 CA TRP A 57 8.232 5.341 -6.544 1.00 4.45 C ATOM 939 C TRP A 57 8.167 4.501 -5.270 1.00 44.54 C ATOM 940 O TRP A 57 9.007 4.626 -4.395 1.00 12.13 O ATOM 941 CB TRP A 57 7.541 6.731 -6.336 1.00 71.41 C ATOM 942 CG TRP A 57 6.098 6.707 -5.856 1.00 5.13 C ATOM 943 CD1 TRP A 57 4.969 6.857 -6.604 1.00 14.33 C ATOM 944 CD2 TRP A 57 5.654 6.537 -4.500 1.00 45.35 C ATOM 945 NE1 TRP A 57 3.852 6.792 -5.795 1.00 3.24 N ATOM 946 CE2 TRP A 57 4.249 6.588 -4.500 1.00 45.53 C ATOM 947 CE3 TRP A 57 6.318 6.341 -3.291 1.00 12.11 C ATOM 948 CZ2 TRP A 57 3.499 6.446 -3.324 1.00 23.32 C ATOM 949 CZ3 TRP A 57 5.581 6.201 -2.146 1.00 34.11 C ATOM 950 CH2 TRP A 57 4.187 6.254 -2.169 1.00 32.15 C ATOM 0 H TRP A 57 6.840 4.971 -8.090 1.00 64.34 H new ATOM 0 HA TRP A 57 9.274 5.557 -6.780 1.00 4.45 H new ATOM 0 HB2 TRP A 57 8.130 7.301 -5.617 1.00 71.41 H new ATOM 0 HB3 TRP A 57 7.577 7.275 -7.280 1.00 71.41 H new ATOM 0 HD1 TRP A 57 4.951 7.005 -7.674 1.00 14.33 H new ATOM 0 HE1 TRP A 57 2.886 6.882 -6.111 1.00 3.24 H new ATOM 0 HE3 TRP A 57 7.397 6.300 -3.258 1.00 12.11 H new ATOM 0 HZ2 TRP A 57 2.420 6.488 -3.336 1.00 23.32 H new ATOM 0 HZ3 TRP A 57 6.089 6.046 -1.206 1.00 34.11 H new ATOM 0 HH2 TRP A 57 3.641 6.139 -1.244 1.00 32.15 H new ATOM 961 N ILE A 58 7.166 3.625 -5.204 1.00 45.43 N ATOM 962 CA ILE A 58 6.954 2.755 -4.056 1.00 25.10 C ATOM 963 C ILE A 58 8.129 1.824 -3.841 1.00 40.12 C ATOM 964 O ILE A 58 8.714 1.788 -2.770 1.00 42.15 O ATOM 965 CB ILE A 58 5.658 1.906 -4.269 1.00 34.45 C ATOM 966 CG1 ILE A 58 4.411 2.713 -3.944 1.00 64.45 C ATOM 967 CG2 ILE A 58 5.685 0.600 -3.489 1.00 70.24 C ATOM 968 CD1 ILE A 58 4.283 3.018 -2.491 1.00 21.15 C ATOM 0 H ILE A 58 6.480 3.501 -5.948 1.00 45.43 H new ATOM 0 HA ILE A 58 6.849 3.386 -3.174 1.00 25.10 H new ATOM 0 HB ILE A 58 5.626 1.642 -5.326 1.00 34.45 H new ATOM 0 HG12 ILE A 58 4.431 3.647 -4.506 1.00 64.45 H new ATOM 0 HG13 ILE A 58 3.531 2.161 -4.274 1.00 64.45 H new ATOM 0 HG21 ILE A 58 4.763 0.048 -3.671 1.00 70.24 H new ATOM 0 HG22 ILE A 58 6.536 0.001 -3.812 1.00 70.24 H new ATOM 0 HG23 ILE A 58 5.775 0.814 -2.424 1.00 70.24 H new ATOM 0 HD11 ILE A 58 3.375 3.596 -2.319 1.00 21.15 H new ATOM 0 HD12 ILE A 58 4.233 2.087 -1.927 1.00 21.15 H new ATOM 0 HD13 ILE A 58 5.148 3.595 -2.163 1.00 21.15 H new ATOM 980 N GLN A 59 8.501 1.123 -4.866 1.00 22.44 N ATOM 981 CA GLN A 59 9.564 0.166 -4.761 1.00 31.42 C ATOM 982 C GLN A 59 10.917 0.852 -4.655 1.00 21.53 C ATOM 983 O GLN A 59 11.820 0.379 -3.987 1.00 60.12 O ATOM 984 CB GLN A 59 9.478 -0.868 -5.881 1.00 10.53 C ATOM 985 CG GLN A 59 9.469 -0.316 -7.293 1.00 5.14 C ATOM 986 CD GLN A 59 9.197 -1.406 -8.313 1.00 13.44 C ATOM 987 OE1 GLN A 59 9.661 -1.345 -9.457 1.00 23.20 O ATOM 988 NE2 GLN A 59 8.437 -2.407 -7.914 1.00 45.20 N ATOM 0 H GLN A 59 8.082 1.195 -5.793 1.00 22.44 H new ATOM 0 HA GLN A 59 9.448 -0.391 -3.831 1.00 31.42 H new ATOM 0 HB2 GLN A 59 10.322 -1.551 -5.784 1.00 10.53 H new ATOM 0 HB3 GLN A 59 8.573 -1.457 -5.736 1.00 10.53 H new ATOM 0 HG2 GLN A 59 8.709 0.460 -7.377 1.00 5.14 H new ATOM 0 HG3 GLN A 59 10.429 0.154 -7.508 1.00 5.14 H new ATOM 0 HE21 GLN A 59 8.072 -2.422 -6.962 1.00 45.20 H new ATOM 0 HE22 GLN A 59 8.214 -3.166 -8.558 1.00 45.20 H new ATOM 997 N GLU A 60 11.010 2.005 -5.261 1.00 22.44 N ATOM 998 CA GLU A 60 12.232 2.790 -5.276 1.00 53.35 C ATOM 999 C GLU A 60 12.486 3.473 -3.920 1.00 51.51 C ATOM 1000 O GLU A 60 13.578 3.985 -3.648 1.00 52.34 O ATOM 1001 CB GLU A 60 12.163 3.784 -6.438 1.00 72.33 C ATOM 1002 CG GLU A 60 13.306 4.761 -6.578 1.00 55.50 C ATOM 1003 CD GLU A 60 13.082 5.690 -7.737 1.00 10.54 C ATOM 1004 OE1 GLU A 60 12.213 6.588 -7.638 1.00 42.32 O ATOM 1005 OE2 GLU A 60 13.738 5.516 -8.790 1.00 53.34 O ATOM 0 H GLU A 60 10.236 2.437 -5.766 1.00 22.44 H new ATOM 0 HA GLU A 60 13.088 2.134 -5.433 1.00 53.35 H new ATOM 0 HB2 GLU A 60 12.089 3.216 -7.365 1.00 72.33 H new ATOM 0 HB3 GLU A 60 11.240 4.355 -6.340 1.00 72.33 H new ATOM 0 HG2 GLU A 60 13.410 5.338 -5.659 1.00 55.50 H new ATOM 0 HG3 GLU A 60 14.239 4.216 -6.719 1.00 55.50 H new ATOM 1012 N TYR A 61 11.508 3.437 -3.088 1.00 12.32 N ATOM 1013 CA TYR A 61 11.595 4.024 -1.796 1.00 11.30 C ATOM 1014 C TYR A 61 11.518 2.936 -0.747 1.00 43.22 C ATOM 1015 O TYR A 61 12.476 2.677 -0.027 1.00 62.34 O ATOM 1016 CB TYR A 61 10.484 5.088 -1.653 1.00 55.11 C ATOM 1017 CG TYR A 61 10.259 5.663 -0.272 1.00 25.23 C ATOM 1018 CD1 TYR A 61 11.300 5.873 0.619 1.00 34.13 C ATOM 1019 CD2 TYR A 61 8.978 6.005 0.125 1.00 30.23 C ATOM 1020 CE1 TYR A 61 11.061 6.409 1.875 1.00 23.35 C ATOM 1021 CE2 TYR A 61 8.723 6.533 1.361 1.00 3.24 C ATOM 1022 CZ TYR A 61 9.761 6.735 2.239 1.00 25.22 C ATOM 1023 OH TYR A 61 9.507 7.265 3.485 1.00 53.44 O ATOM 0 H TYR A 61 10.611 2.993 -3.286 1.00 12.32 H new ATOM 0 HA TYR A 61 12.549 4.532 -1.655 1.00 11.30 H new ATOM 0 HB2 TYR A 61 10.714 5.911 -2.330 1.00 55.11 H new ATOM 0 HB3 TYR A 61 9.547 4.648 -1.994 1.00 55.11 H new ATOM 0 HD1 TYR A 61 12.309 5.616 0.331 1.00 34.13 H new ATOM 0 HD2 TYR A 61 8.157 5.851 -0.560 1.00 30.23 H new ATOM 0 HE1 TYR A 61 11.877 6.571 2.563 1.00 23.35 H new ATOM 0 HE2 TYR A 61 7.713 6.789 1.645 1.00 3.24 H new ATOM 0 HH TYR A 61 8.547 7.437 3.578 1.00 53.44 H new ATOM 1033 N LEU A 62 10.414 2.265 -0.712 1.00 51.53 N ATOM 1034 CA LEU A 62 10.165 1.234 0.262 1.00 64.43 C ATOM 1035 C LEU A 62 10.976 -0.018 0.043 1.00 11.23 C ATOM 1036 O LEU A 62 11.325 -0.689 0.991 1.00 4.44 O ATOM 1037 CB LEU A 62 8.685 0.867 0.320 1.00 65.43 C ATOM 1038 CG LEU A 62 7.716 1.896 0.901 1.00 42.43 C ATOM 1039 CD1 LEU A 62 8.155 2.364 2.283 1.00 24.13 C ATOM 1040 CD2 LEU A 62 7.515 3.054 -0.047 1.00 3.43 C ATOM 0 H LEU A 62 9.644 2.414 -1.365 1.00 51.53 H new ATOM 0 HA LEU A 62 10.479 1.665 1.213 1.00 64.43 H new ATOM 0 HB2 LEU A 62 8.358 0.635 -0.693 1.00 65.43 H new ATOM 0 HB3 LEU A 62 8.590 -0.049 0.904 1.00 65.43 H new ATOM 0 HG LEU A 62 6.750 1.406 1.025 1.00 42.43 H new ATOM 0 HD11 LEU A 62 7.441 3.095 2.663 1.00 24.13 H new ATOM 0 HD12 LEU A 62 8.196 1.511 2.960 1.00 24.13 H new ATOM 0 HD13 LEU A 62 9.142 2.822 2.216 1.00 24.13 H new ATOM 0 HD21 LEU A 62 6.821 3.769 0.394 1.00 3.43 H new ATOM 0 HD22 LEU A 62 8.471 3.543 -0.232 1.00 3.43 H new ATOM 0 HD23 LEU A 62 7.108 2.687 -0.989 1.00 3.43 H new ATOM 1052 N GLU A 63 11.320 -0.320 -1.165 1.00 44.15 N ATOM 1053 CA GLU A 63 11.966 -1.596 -1.420 1.00 32.42 C ATOM 1054 C GLU A 63 13.421 -1.419 -1.612 1.00 32.32 C ATOM 1055 O GLU A 63 14.211 -2.314 -1.360 1.00 22.54 O ATOM 1056 CB GLU A 63 11.327 -2.359 -2.578 1.00 30.03 C ATOM 1057 CG GLU A 63 9.947 -2.936 -2.270 1.00 50.44 C ATOM 1058 CD GLU A 63 9.999 -4.011 -1.191 1.00 13.23 C ATOM 1059 OE1 GLU A 63 10.541 -5.105 -1.469 1.00 1.41 O ATOM 1060 OE2 GLU A 63 9.526 -3.779 -0.061 1.00 42.22 O ATOM 0 H GLU A 63 11.176 0.272 -1.983 1.00 44.15 H new ATOM 0 HA GLU A 63 11.816 -2.215 -0.535 1.00 32.42 H new ATOM 0 HB2 GLU A 63 11.245 -1.691 -3.435 1.00 30.03 H new ATOM 0 HB3 GLU A 63 11.990 -3.173 -2.871 1.00 30.03 H new ATOM 0 HG2 GLU A 63 9.283 -2.133 -1.949 1.00 50.44 H new ATOM 0 HG3 GLU A 63 9.520 -3.358 -3.180 1.00 50.44 H new ATOM 1067 N LYS A 64 13.790 -0.260 -2.029 1.00 32.21 N ATOM 1068 CA LYS A 64 15.156 0.001 -2.284 1.00 32.50 C ATOM 1069 C LYS A 64 15.837 0.367 -0.989 1.00 12.44 C ATOM 1070 O LYS A 64 16.965 -0.033 -0.736 1.00 40.44 O ATOM 1071 CB LYS A 64 15.298 1.089 -3.396 1.00 22.01 C ATOM 1072 CG LYS A 64 16.726 1.500 -3.839 1.00 2.04 C ATOM 1073 CD LYS A 64 17.495 2.276 -2.764 1.00 52.20 C ATOM 1074 CE LYS A 64 18.884 2.679 -3.231 1.00 41.15 C ATOM 1075 NZ LYS A 64 18.842 3.565 -4.413 1.00 31.14 N ATOM 0 H LYS A 64 13.160 0.524 -2.200 1.00 32.21 H new ATOM 0 HA LYS A 64 15.655 -0.888 -2.669 1.00 32.50 H new ATOM 0 HB2 LYS A 64 14.764 0.735 -4.278 1.00 22.01 H new ATOM 0 HB3 LYS A 64 14.785 1.987 -3.051 1.00 22.01 H new ATOM 0 HG2 LYS A 64 17.289 0.605 -4.103 1.00 2.04 H new ATOM 0 HG3 LYS A 64 16.658 2.111 -4.739 1.00 2.04 H new ATOM 0 HD2 LYS A 64 16.932 3.168 -2.490 1.00 52.20 H new ATOM 0 HD3 LYS A 64 17.579 1.664 -1.866 1.00 52.20 H new ATOM 0 HE2 LYS A 64 19.406 3.185 -2.419 1.00 41.15 H new ATOM 0 HE3 LYS A 64 19.459 1.784 -3.470 1.00 41.15 H new ATOM 0 HZ1 LYS A 64 19.784 3.975 -4.573 1.00 31.14 H new ATOM 0 HZ2 LYS A 64 18.557 3.015 -5.249 1.00 31.14 H new ATOM 0 HZ3 LYS A 64 18.155 4.328 -4.250 1.00 31.14 H new ATOM 1089 N ALA A 65 15.152 1.085 -0.154 1.00 51.23 N ATOM 1090 CA ALA A 65 15.793 1.514 1.068 1.00 61.35 C ATOM 1091 C ALA A 65 15.686 0.458 2.145 1.00 53.24 C ATOM 1092 O ALA A 65 16.610 0.263 2.935 1.00 42.24 O ATOM 1093 CB ALA A 65 15.264 2.852 1.540 1.00 63.44 C ATOM 0 H ALA A 65 14.184 1.382 -0.279 1.00 51.23 H new ATOM 0 HA ALA A 65 16.852 1.651 0.849 1.00 61.35 H new ATOM 0 HB1 ALA A 65 15.771 3.139 2.461 1.00 63.44 H new ATOM 0 HB2 ALA A 65 15.447 3.606 0.775 1.00 63.44 H new ATOM 0 HB3 ALA A 65 14.192 2.775 1.725 1.00 63.44 H new ATOM 1099 N LEU A 66 14.587 -0.241 2.155 1.00 2.40 N ATOM 1100 CA LEU A 66 14.338 -1.250 3.175 1.00 30.14 C ATOM 1101 C LEU A 66 14.833 -2.609 2.791 1.00 43.43 C ATOM 1102 O LEU A 66 15.287 -3.371 3.640 1.00 11.11 O ATOM 1103 CB LEU A 66 12.835 -1.365 3.501 1.00 14.44 C ATOM 1104 CG LEU A 66 12.192 -0.278 4.398 1.00 74.45 C ATOM 1105 CD1 LEU A 66 12.876 -0.207 5.756 1.00 45.14 C ATOM 1106 CD2 LEU A 66 12.182 1.091 3.726 1.00 55.54 C ATOM 0 H LEU A 66 13.839 -0.138 1.470 1.00 2.40 H new ATOM 0 HA LEU A 66 14.893 -0.910 4.050 1.00 30.14 H new ATOM 0 HB2 LEU A 66 12.291 -1.382 2.557 1.00 14.44 H new ATOM 0 HB3 LEU A 66 12.672 -2.330 3.980 1.00 14.44 H new ATOM 0 HG LEU A 66 11.154 -0.572 4.552 1.00 74.45 H new ATOM 0 HD11 LEU A 66 12.402 0.565 6.362 1.00 45.14 H new ATOM 0 HD12 LEU A 66 12.786 -1.170 6.259 1.00 45.14 H new ATOM 0 HD13 LEU A 66 13.930 0.035 5.620 1.00 45.14 H new ATOM 0 HD21 LEU A 66 11.722 1.820 4.393 1.00 55.54 H new ATOM 0 HD22 LEU A 66 13.205 1.396 3.506 1.00 55.54 H new ATOM 0 HD23 LEU A 66 11.612 1.037 2.799 1.00 55.54 H new ATOM 1118 N ASN A 67 14.786 -2.911 1.534 1.00 60.13 N ATOM 1119 CA ASN A 67 14.954 -4.280 1.134 1.00 20.54 C ATOM 1120 C ASN A 67 16.069 -4.431 0.108 1.00 0.14 C ATOM 1121 O ASN A 67 16.159 -5.432 -0.615 1.00 32.21 O ATOM 1122 CB ASN A 67 13.606 -4.718 0.604 1.00 63.13 C ATOM 1123 CG ASN A 67 13.396 -6.212 0.533 1.00 73.21 C ATOM 1124 OD1 ASN A 67 14.072 -6.999 1.202 1.00 11.12 O ATOM 1125 ND2 ASN A 67 12.377 -6.591 -0.155 1.00 3.31 N ATOM 0 H ASN A 67 14.636 -2.246 0.775 1.00 60.13 H new ATOM 0 HA ASN A 67 15.262 -4.911 1.967 1.00 20.54 H new ATOM 0 HB2 ASN A 67 12.828 -4.288 1.235 1.00 63.13 H new ATOM 0 HB3 ASN A 67 13.473 -4.301 -0.394 1.00 63.13 H new ATOM 0 HD21 ASN A 67 12.102 -7.573 -0.160 1.00 3.31 H new ATOM 0 HD22 ASN A 67 11.844 -5.909 -0.695 1.00 3.31 H new ATOM 1132 N LYS A 68 16.929 -3.444 0.062 1.00 52.11 N ATOM 1133 CA LYS A 68 18.080 -3.478 -0.794 1.00 23.10 C ATOM 1134 C LYS A 68 19.275 -2.993 -0.001 1.00 34.52 C ATOM 1135 O LYS A 68 19.470 -1.771 0.102 1.00 36.69 O ATOM 1136 CB LYS A 68 17.872 -2.638 -2.064 1.00 5.24 C ATOM 1137 CG LYS A 68 19.048 -2.703 -3.048 1.00 12.02 C ATOM 1138 CD LYS A 68 18.769 -1.980 -4.374 1.00 5.43 C ATOM 1139 CE LYS A 68 17.872 -2.783 -5.349 1.00 1.24 C ATOM 1140 NZ LYS A 68 16.513 -3.085 -4.839 1.00 71.23 N ATOM 1141 OXT LYS A 68 20.000 -3.836 0.550 1.00 36.69 O ATOM 0 H LYS A 68 16.847 -2.594 0.620 1.00 52.11 H new ATOM 0 HA LYS A 68 18.250 -4.500 -1.131 1.00 23.10 H new ATOM 0 HB2 LYS A 68 16.968 -2.978 -2.569 1.00 5.24 H new ATOM 0 HB3 LYS A 68 17.706 -1.599 -1.778 1.00 5.24 H new ATOM 0 HG2 LYS A 68 19.929 -2.263 -2.580 1.00 12.02 H new ATOM 0 HG3 LYS A 68 19.284 -3.747 -3.254 1.00 12.02 H new ATOM 0 HD2 LYS A 68 18.292 -1.023 -4.162 1.00 5.43 H new ATOM 0 HD3 LYS A 68 19.718 -1.762 -4.864 1.00 5.43 H new ATOM 0 HE2 LYS A 68 17.779 -2.223 -6.280 1.00 1.24 H new ATOM 0 HE3 LYS A 68 18.371 -3.722 -5.590 1.00 1.24 H new ATOM 0 HZ1 LYS A 68 15.861 -3.208 -5.640 1.00 71.23 H new ATOM 0 HZ2 LYS A 68 16.540 -3.959 -4.276 1.00 71.23 H new ATOM 0 HZ3 LYS A 68 16.184 -2.299 -4.242 1.00 71.23 H new