USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=10 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 24 LYS NZ :NH3+ -154:sc= 1 (180deg=0) USER MOD Set 1.2: A 46 ASN : amide:sc= 0.617 K(o=1.6,f=-3.2) USER MOD Set 2.1: A 31 THR OG1 : rot -90:sc= 0.5 USER MOD Set 2.2: A 37 GLN :FLIP amide:sc= -0.93! C(o=-3!,f=-0.43!) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 17 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.019) USER MOD Single : A 22 ASN : amide:sc= -0.789 K(o=-0.79,f=-3.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.069) USER MOD Single : A 33 ASN :FLIP amide:sc= -1.87! C(o=-3!,f=-1.9!) 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) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.78 F(o=-1.4,f=-0.78) USER MOD Single : A 48 GLN : amide:sc= -2.54! C(o=-2.5!,f=-2.7!) USER MOD Single : A 54 LYS NZ :NH3+ 146:sc= -2.06! (180deg=-4.95!) USER MOD Single : A 56 LYS NZ :NH3+ -113:sc= 1.17 (180deg=-1.02) USER MOD Single : A 59 GLN : amide:sc= -0.906 K(o=-0.91,f=-2!) USER MOD Single : A 61 TYR OH : rot 165:sc= -0.0295 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.124 -6.500 1.511 1.00 10.10 N ATOM 166 CA CYS A 11 -5.638 -5.590 0.521 1.00 53.12 C ATOM 167 C CYS A 11 -5.916 -6.326 -0.761 1.00 5.42 C ATOM 168 O CYS A 11 -5.001 -6.807 -1.422 1.00 22.04 O ATOM 169 CB CYS A 11 -4.673 -4.425 0.264 1.00 70.11 C ATOM 170 SG CYS A 11 -4.344 -3.369 1.717 1.00 64.31 S ATOM 0 HA CYS A 11 -6.567 -5.170 0.906 1.00 53.12 H new ATOM 0 HB2 CYS A 11 -3.727 -4.828 -0.096 1.00 70.11 H new ATOM 0 HB3 CYS A 11 -5.080 -3.804 -0.534 1.00 70.11 H new ATOM 175 N ARG A 12 -7.178 -6.474 -1.078 1.00 11.52 N ATOM 176 CA ARG A 12 -7.565 -7.077 -2.333 1.00 3.41 C ATOM 177 C ARG A 12 -7.709 -5.928 -3.328 1.00 73.11 C ATOM 178 O ARG A 12 -7.465 -6.075 -4.523 1.00 50.22 O ATOM 179 CB ARG A 12 -8.917 -7.831 -2.166 1.00 30.14 C ATOM 180 CG ARG A 12 -9.247 -8.892 -3.244 1.00 13.25 C ATOM 181 CD ARG A 12 -9.377 -8.327 -4.637 1.00 22.42 C ATOM 182 NE ARG A 12 -9.538 -9.371 -5.647 1.00 34.34 N ATOM 183 CZ ARG A 12 -9.084 -9.271 -6.900 1.00 72.01 C ATOM 184 NH1 ARG A 12 -8.368 -8.205 -7.270 1.00 22.12 N ATOM 185 NH2 ARG A 12 -9.314 -10.249 -7.770 1.00 4.45 N ATOM 0 H ARG A 12 -7.957 -6.186 -0.485 1.00 11.52 H new ATOM 0 HA ARG A 12 -6.829 -7.804 -2.676 1.00 3.41 H new ATOM 0 HB2 ARG A 12 -8.918 -8.321 -1.192 1.00 30.14 H new ATOM 0 HB3 ARG A 12 -9.720 -7.095 -2.153 1.00 30.14 H new ATOM 0 HG2 ARG A 12 -8.466 -9.653 -3.242 1.00 13.25 H new ATOM 0 HG3 ARG A 12 -10.179 -9.391 -2.976 1.00 13.25 H new ATOM 0 HD2 ARG A 12 -10.233 -7.653 -4.675 1.00 22.42 H new ATOM 0 HD3 ARG A 12 -8.493 -7.733 -4.870 1.00 22.42 H new ATOM 0 HE ARG A 12 -10.026 -10.226 -5.380 1.00 34.34 H new ATOM 0 HH11 ARG A 12 -8.167 -7.466 -6.596 1.00 22.12 H new ATOM 0 HH12 ARG A 12 -8.022 -8.130 -8.227 1.00 22.12 H new ATOM 0 HH21 ARG A 12 -9.837 -11.076 -7.481 1.00 4.45 H new ATOM 0 HH22 ARG A 12 -8.968 -10.173 -8.726 1.00 4.45 H new ATOM 199 N PHE A 13 -8.086 -4.786 -2.807 1.00 41.31 N ATOM 200 CA PHE A 13 -8.269 -3.606 -3.607 1.00 21.42 C ATOM 201 C PHE A 13 -7.080 -2.685 -3.427 1.00 53.14 C ATOM 202 O PHE A 13 -6.445 -2.679 -2.369 1.00 41.34 O ATOM 203 CB PHE A 13 -9.575 -2.899 -3.229 1.00 22.31 C ATOM 204 CG PHE A 13 -10.808 -3.740 -3.462 1.00 72.33 C ATOM 205 CD1 PHE A 13 -11.430 -3.747 -4.696 1.00 23.30 C ATOM 206 CD2 PHE A 13 -11.341 -4.523 -2.449 1.00 13.42 C ATOM 207 CE1 PHE A 13 -12.556 -4.515 -4.920 1.00 1.23 C ATOM 208 CE2 PHE A 13 -12.467 -5.295 -2.667 1.00 73.33 C ATOM 209 CZ PHE A 13 -13.073 -5.289 -3.904 1.00 73.30 C ATOM 0 H PHE A 13 -8.274 -4.651 -1.814 1.00 41.31 H new ATOM 0 HA PHE A 13 -8.337 -3.889 -4.657 1.00 21.42 H new ATOM 0 HB2 PHE A 13 -9.533 -2.614 -2.178 1.00 22.31 H new ATOM 0 HB3 PHE A 13 -9.660 -1.978 -3.805 1.00 22.31 H new ATOM 0 HD1 PHE A 13 -11.030 -3.143 -5.497 1.00 23.30 H new ATOM 0 HD2 PHE A 13 -10.870 -4.530 -1.477 1.00 13.42 H new ATOM 0 HE1 PHE A 13 -13.031 -4.509 -5.890 1.00 1.23 H new ATOM 0 HE2 PHE A 13 -12.870 -5.901 -1.869 1.00 73.33 H new ATOM 0 HZ PHE A 13 -13.953 -5.891 -4.077 1.00 73.30 H new ATOM 219 N PHE A 14 -6.773 -1.932 -4.460 1.00 1.22 N ATOM 220 CA PHE A 14 -5.633 -1.043 -4.483 1.00 51.23 C ATOM 221 C PHE A 14 -5.960 0.241 -5.221 1.00 41.55 C ATOM 222 O PHE A 14 -6.742 0.240 -6.182 1.00 22.35 O ATOM 223 CB PHE A 14 -4.448 -1.702 -5.194 1.00 64.24 C ATOM 224 CG PHE A 14 -3.887 -2.898 -4.502 1.00 15.34 C ATOM 225 CD1 PHE A 14 -3.116 -2.734 -3.387 1.00 23.32 C ATOM 226 CD2 PHE A 14 -4.123 -4.178 -4.970 1.00 23.11 C ATOM 227 CE1 PHE A 14 -2.580 -3.801 -2.734 1.00 20.20 C ATOM 228 CE2 PHE A 14 -3.586 -5.270 -4.320 1.00 34.11 C ATOM 229 CZ PHE A 14 -2.807 -5.080 -3.196 1.00 75.21 C ATOM 0 H PHE A 14 -7.318 -1.920 -5.322 1.00 1.22 H new ATOM 0 HA PHE A 14 -5.378 -0.823 -3.446 1.00 51.23 H new ATOM 0 HB2 PHE A 14 -4.761 -1.994 -6.196 1.00 64.24 H new ATOM 0 HB3 PHE A 14 -3.656 -0.963 -5.310 1.00 64.24 H new ATOM 0 HD1 PHE A 14 -2.928 -1.737 -3.016 1.00 23.32 H new ATOM 0 HD2 PHE A 14 -4.732 -4.324 -5.850 1.00 23.11 H new ATOM 0 HE1 PHE A 14 -1.976 -3.646 -1.852 1.00 20.20 H new ATOM 0 HE2 PHE A 14 -3.774 -6.268 -4.688 1.00 34.11 H new ATOM 0 HZ PHE A 14 -2.378 -5.928 -2.682 1.00 75.21 H new ATOM 239 N GLU A 15 -5.387 1.325 -4.773 1.00 64.14 N ATOM 240 CA GLU A 15 -5.497 2.581 -5.434 1.00 24.32 C ATOM 241 C GLU A 15 -4.093 2.978 -5.920 1.00 52.31 C ATOM 242 O GLU A 15 -3.101 2.643 -5.286 1.00 13.41 O ATOM 243 CB GLU A 15 -6.072 3.653 -4.492 1.00 23.13 C ATOM 244 CG GLU A 15 -6.379 4.959 -5.203 1.00 31.52 C ATOM 245 CD GLU A 15 -6.935 6.023 -4.308 1.00 33.21 C ATOM 246 OE1 GLU A 15 -8.145 6.003 -4.034 1.00 73.40 O ATOM 247 OE2 GLU A 15 -6.180 6.923 -3.911 1.00 51.53 O ATOM 0 H GLU A 15 -4.823 1.352 -3.924 1.00 64.14 H new ATOM 0 HA GLU A 15 -6.181 2.500 -6.278 1.00 24.32 H new ATOM 0 HB2 GLU A 15 -6.983 3.273 -4.030 1.00 23.13 H new ATOM 0 HB3 GLU A 15 -5.362 3.841 -3.687 1.00 23.13 H new ATOM 0 HG2 GLU A 15 -5.466 5.331 -5.669 1.00 31.52 H new ATOM 0 HG3 GLU A 15 -7.090 4.765 -6.006 1.00 31.52 H new ATOM 254 N SER A 16 -4.010 3.647 -7.033 1.00 23.24 N ATOM 255 CA SER A 16 -2.729 4.053 -7.586 1.00 54.31 C ATOM 256 C SER A 16 -2.612 5.583 -7.665 1.00 62.53 C ATOM 257 O SER A 16 -1.687 6.125 -8.267 1.00 33.15 O ATOM 258 CB SER A 16 -2.592 3.427 -8.964 1.00 0.12 C ATOM 259 OG SER A 16 -3.727 3.731 -9.758 1.00 44.44 O ATOM 0 H SER A 16 -4.817 3.930 -7.588 1.00 23.24 H new ATOM 0 HA SER A 16 -1.924 3.710 -6.936 1.00 54.31 H new ATOM 0 HB2 SER A 16 -1.690 3.797 -9.451 1.00 0.12 H new ATOM 0 HB3 SER A 16 -2.484 2.346 -8.871 1.00 0.12 H new ATOM 0 HG SER A 16 -3.625 3.323 -10.643 1.00 44.44 H new ATOM 265 N HIS A 17 -3.521 6.260 -7.002 1.00 34.04 N ATOM 266 CA HIS A 17 -3.625 7.726 -7.075 1.00 4.03 C ATOM 267 C HIS A 17 -2.804 8.421 -6.000 1.00 24.31 C ATOM 268 O HIS A 17 -2.706 9.640 -5.986 1.00 71.21 O ATOM 269 CB HIS A 17 -5.093 8.176 -6.946 1.00 1.04 C ATOM 270 CG HIS A 17 -6.000 7.773 -8.070 1.00 21.12 C ATOM 271 ND1 HIS A 17 -6.956 8.610 -8.600 1.00 24.41 N ATOM 272 CD2 HIS A 17 -6.134 6.604 -8.717 1.00 31.31 C ATOM 273 CE1 HIS A 17 -7.638 7.967 -9.521 1.00 0.21 C ATOM 274 NE2 HIS A 17 -7.156 6.744 -9.612 1.00 74.04 N ATOM 0 H HIS A 17 -4.215 5.825 -6.394 1.00 34.04 H new ATOM 0 HA HIS A 17 -3.228 8.013 -8.049 1.00 4.03 H new ATOM 0 HB2 HIS A 17 -5.496 7.774 -6.017 1.00 1.04 H new ATOM 0 HB3 HIS A 17 -5.114 9.262 -6.859 1.00 1.04 H new ATOM 0 HD2 HIS A 17 -5.542 5.715 -8.558 1.00 31.31 H new ATOM 0 HE1 HIS A 17 -8.453 8.371 -10.103 1.00 0.21 H new ATOM 0 HE2 HIS A 17 -7.491 6.020 -10.247 1.00 74.04 H new ATOM 283 N VAL A 18 -2.211 7.659 -5.116 1.00 0.41 N ATOM 284 CA VAL A 18 -1.484 8.243 -4.007 1.00 42.40 C ATOM 285 C VAL A 18 -0.031 8.558 -4.406 1.00 21.10 C ATOM 286 O VAL A 18 0.606 7.795 -5.151 1.00 32.42 O ATOM 287 CB VAL A 18 -1.515 7.312 -2.772 1.00 3.34 C ATOM 288 CG1 VAL A 18 -0.870 7.965 -1.569 1.00 23.11 C ATOM 289 CG2 VAL A 18 -2.939 6.903 -2.451 1.00 22.20 C ATOM 0 H VAL A 18 -2.214 6.639 -5.138 1.00 0.41 H new ATOM 0 HA VAL A 18 -1.977 9.178 -3.743 1.00 42.40 H new ATOM 0 HB VAL A 18 -0.939 6.419 -3.016 1.00 3.34 H new ATOM 0 HG11 VAL A 18 -0.910 7.283 -0.720 1.00 23.11 H new ATOM 0 HG12 VAL A 18 0.169 8.201 -1.797 1.00 23.11 H new ATOM 0 HG13 VAL A 18 -1.405 8.882 -1.323 1.00 23.11 H new ATOM 0 HG21 VAL A 18 -2.942 6.248 -1.580 1.00 22.20 H new ATOM 0 HG22 VAL A 18 -3.534 7.792 -2.239 1.00 22.20 H new ATOM 0 HG23 VAL A 18 -3.367 6.375 -3.303 1.00 22.20 H new ATOM 299 N ALA A 19 0.465 9.687 -3.938 1.00 60.13 N ATOM 300 CA ALA A 19 1.819 10.131 -4.212 1.00 23.33 C ATOM 301 C ALA A 19 2.610 10.162 -2.917 1.00 50.12 C ATOM 302 O ALA A 19 2.050 10.438 -1.870 1.00 53.33 O ATOM 303 CB ALA A 19 1.799 11.508 -4.837 1.00 12.00 C ATOM 0 H ALA A 19 -0.066 10.329 -3.350 1.00 60.13 H new ATOM 0 HA ALA A 19 2.290 9.438 -4.909 1.00 23.33 H new ATOM 0 HB1 ALA A 19 2.820 11.831 -5.038 1.00 12.00 H new ATOM 0 HB2 ALA A 19 1.238 11.476 -5.771 1.00 12.00 H new ATOM 0 HB3 ALA A 19 1.324 12.211 -4.153 1.00 12.00 H new ATOM 309 N ARG A 20 3.909 9.898 -2.998 1.00 51.05 N ATOM 310 CA ARG A 20 4.791 9.830 -1.816 1.00 73.33 C ATOM 311 C ARG A 20 4.798 11.131 -1.009 1.00 25.12 C ATOM 312 O ARG A 20 4.914 11.108 0.216 1.00 64.02 O ATOM 313 CB ARG A 20 6.209 9.457 -2.239 1.00 11.15 C ATOM 314 CG ARG A 20 7.198 9.392 -1.100 1.00 32.42 C ATOM 315 CD ARG A 20 8.577 8.984 -1.584 1.00 74.21 C ATOM 316 NE ARG A 20 9.567 9.061 -0.512 1.00 44.21 N ATOM 317 CZ ARG A 20 10.848 8.676 -0.616 1.00 41.21 C ATOM 318 NH1 ARG A 20 11.302 8.134 -1.742 1.00 73.42 N ATOM 319 NH2 ARG A 20 11.664 8.829 0.416 1.00 11.00 N ATOM 0 H ARG A 20 4.390 9.724 -3.880 1.00 51.05 H new ATOM 0 HA ARG A 20 4.391 9.056 -1.161 1.00 73.33 H new ATOM 0 HB2 ARG A 20 6.184 8.489 -2.739 1.00 11.15 H new ATOM 0 HB3 ARG A 20 6.561 10.185 -2.970 1.00 11.15 H new ATOM 0 HG2 ARG A 20 7.256 10.364 -0.611 1.00 32.42 H new ATOM 0 HG3 ARG A 20 6.848 8.680 -0.353 1.00 32.42 H new ATOM 0 HD2 ARG A 20 8.540 7.967 -1.974 1.00 74.21 H new ATOM 0 HD3 ARG A 20 8.880 9.630 -2.408 1.00 74.21 H new ATOM 0 HE ARG A 20 9.260 9.437 0.385 1.00 44.21 H new ATOM 0 HH11 ARG A 20 10.675 8.008 -2.536 1.00 73.42 H new ATOM 0 HH12 ARG A 20 12.278 7.844 -1.811 1.00 73.42 H new ATOM 0 HH21 ARG A 20 11.317 9.238 1.284 1.00 11.00 H new ATOM 0 HH22 ARG A 20 12.639 8.538 0.343 1.00 11.00 H new ATOM 333 N ALA A 21 4.646 12.249 -1.695 1.00 34.24 N ATOM 334 CA ALA A 21 4.621 13.559 -1.049 1.00 12.31 C ATOM 335 C ALA A 21 3.343 13.727 -0.231 1.00 62.03 C ATOM 336 O ALA A 21 3.281 14.527 0.709 1.00 41.24 O ATOM 337 CB ALA A 21 4.726 14.656 -2.095 1.00 4.12 C ATOM 0 H ALA A 21 4.537 12.281 -2.709 1.00 34.24 H new ATOM 0 HA ALA A 21 5.473 13.632 -0.374 1.00 12.31 H new ATOM 0 HB1 ALA A 21 4.707 15.629 -1.605 1.00 4.12 H new ATOM 0 HB2 ALA A 21 5.660 14.546 -2.646 1.00 4.12 H new ATOM 0 HB3 ALA A 21 3.887 14.581 -2.786 1.00 4.12 H new ATOM 343 N ASN A 22 2.342 12.961 -0.588 1.00 15.44 N ATOM 344 CA ASN A 22 1.050 13.003 0.067 1.00 42.14 C ATOM 345 C ASN A 22 0.980 11.921 1.150 1.00 53.51 C ATOM 346 O ASN A 22 0.147 11.980 2.048 1.00 12.25 O ATOM 347 CB ASN A 22 -0.048 12.765 -0.975 1.00 30.31 C ATOM 348 CG ASN A 22 -1.465 12.827 -0.421 1.00 54.34 C ATOM 349 OD1 ASN A 22 -2.344 12.117 -0.887 1.00 23.53 O ATOM 350 ND2 ASN A 22 -1.711 13.699 0.519 1.00 73.31 N ATOM 0 H ASN A 22 2.398 12.283 -1.348 1.00 15.44 H new ATOM 0 HA ASN A 22 0.908 13.978 0.533 1.00 42.14 H new ATOM 0 HB2 ASN A 22 0.052 13.507 -1.767 1.00 30.31 H new ATOM 0 HB3 ASN A 22 0.108 11.788 -1.433 1.00 30.31 H new ATOM 0 HD21 ASN A 22 -2.658 13.802 0.884 1.00 73.31 H new ATOM 0 HD22 ASN A 22 -0.956 14.278 0.888 1.00 73.31 H new ATOM 357 N VAL A 23 1.865 10.950 1.057 1.00 23.23 N ATOM 358 CA VAL A 23 1.899 9.846 2.007 1.00 63.25 C ATOM 359 C VAL A 23 2.498 10.272 3.332 1.00 52.03 C ATOM 360 O VAL A 23 3.622 10.775 3.385 1.00 13.23 O ATOM 361 CB VAL A 23 2.683 8.625 1.465 1.00 31.14 C ATOM 362 CG1 VAL A 23 2.701 7.511 2.483 1.00 14.44 C ATOM 363 CG2 VAL A 23 2.055 8.129 0.200 1.00 14.43 C ATOM 0 H VAL A 23 2.577 10.899 0.329 1.00 23.23 H new ATOM 0 HA VAL A 23 0.861 9.550 2.158 1.00 63.25 H new ATOM 0 HB VAL A 23 3.707 8.940 1.264 1.00 31.14 H new ATOM 0 HG11 VAL A 23 3.256 6.662 2.084 1.00 14.44 H new ATOM 0 HG12 VAL A 23 3.181 7.861 3.397 1.00 14.44 H new ATOM 0 HG13 VAL A 23 1.679 7.204 2.705 1.00 14.44 H new ATOM 0 HG21 VAL A 23 2.615 7.271 -0.172 1.00 14.43 H new ATOM 0 HG22 VAL A 23 1.025 7.833 0.397 1.00 14.43 H new ATOM 0 HG23 VAL A 23 2.068 8.922 -0.548 1.00 14.43 H new ATOM 373 N LYS A 24 1.743 10.068 4.390 1.00 63.12 N ATOM 374 CA LYS A 24 2.176 10.386 5.730 1.00 50.12 C ATOM 375 C LYS A 24 3.183 9.344 6.163 1.00 53.00 C ATOM 376 O LYS A 24 4.331 9.652 6.505 1.00 21.40 O ATOM 377 CB LYS A 24 0.957 10.353 6.654 1.00 2.11 C ATOM 378 CG LYS A 24 1.172 10.793 8.017 1.00 65.32 C ATOM 379 CD LYS A 24 -0.152 10.816 8.718 1.00 74.53 C ATOM 380 CE LYS A 24 0.015 11.421 10.032 1.00 55.14 C ATOM 381 NZ LYS A 24 -1.232 11.388 10.846 1.00 50.35 N ATOM 0 H LYS A 24 0.804 9.673 4.342 1.00 63.12 H new ATOM 0 HA LYS A 24 2.634 11.375 5.770 1.00 50.12 H new ATOM 0 HB2 LYS A 24 0.177 10.974 6.213 1.00 2.11 H new ATOM 0 HB3 LYS A 24 0.575 9.332 6.680 1.00 2.11 H new ATOM 0 HG2 LYS A 24 1.861 10.121 8.529 1.00 65.32 H new ATOM 0 HG3 LYS A 24 1.625 11.784 8.029 1.00 65.32 H new ATOM 0 HD2 LYS A 24 -0.877 11.382 8.133 1.00 74.53 H new ATOM 0 HD3 LYS A 24 -0.543 9.803 8.817 1.00 74.53 H new ATOM 0 HE2 LYS A 24 0.808 10.900 10.569 1.00 55.14 H new ATOM 0 HE3 LYS A 24 0.338 12.455 9.912 1.00 55.14 H new ATOM 0 HZ1 LYS A 24 -1.218 12.167 11.535 1.00 50.35 H new ATOM 0 HZ2 LYS A 24 -2.057 11.493 10.222 1.00 50.35 H new ATOM 0 HZ3 LYS A 24 -1.293 10.481 11.351 1.00 50.35 H new ATOM 395 N ARG A 25 2.741 8.119 6.117 1.00 64.20 N ATOM 396 CA ARG A 25 3.533 6.975 6.479 1.00 22.22 C ATOM 397 C ARG A 25 2.982 5.781 5.719 1.00 73.32 C ATOM 398 O ARG A 25 1.759 5.698 5.512 1.00 34.33 O ATOM 399 CB ARG A 25 3.406 6.739 7.993 1.00 13.12 C ATOM 400 CG ARG A 25 4.246 5.601 8.580 1.00 43.32 C ATOM 401 CD ARG A 25 5.757 5.874 8.555 1.00 33.22 C ATOM 402 NE ARG A 25 6.338 5.967 7.205 1.00 44.44 N ATOM 403 CZ ARG A 25 7.206 5.082 6.700 1.00 34.30 C ATOM 404 NH1 ARG A 25 7.487 3.957 7.363 1.00 55.12 N ATOM 405 NH2 ARG A 25 7.776 5.314 5.531 1.00 53.12 N ATOM 0 H ARG A 25 1.795 7.881 5.819 1.00 64.20 H new ATOM 0 HA ARG A 25 4.584 7.127 6.234 1.00 22.22 H new ATOM 0 HB2 ARG A 25 3.676 7.662 8.506 1.00 13.12 H new ATOM 0 HB3 ARG A 25 2.358 6.542 8.221 1.00 13.12 H new ATOM 0 HG2 ARG A 25 3.934 5.425 9.610 1.00 43.32 H new ATOM 0 HG3 ARG A 25 4.042 4.686 8.024 1.00 43.32 H new ATOM 0 HD2 ARG A 25 5.954 6.805 9.087 1.00 33.22 H new ATOM 0 HD3 ARG A 25 6.266 5.080 9.102 1.00 33.22 H new ATOM 0 HE ARG A 25 6.062 6.755 6.619 1.00 44.44 H new ATOM 0 HH11 ARG A 25 7.039 3.768 8.260 1.00 55.12 H new ATOM 0 HH12 ARG A 25 8.149 3.287 6.973 1.00 55.12 H new ATOM 0 HH21 ARG A 25 7.554 6.166 5.016 1.00 53.12 H new ATOM 0 HH22 ARG A 25 8.438 4.641 5.144 1.00 53.12 H new ATOM 419 N LEU A 26 3.840 4.877 5.279 1.00 42.10 N ATOM 420 CA LEU A 26 3.359 3.712 4.573 1.00 51.45 C ATOM 421 C LEU A 26 4.257 2.530 4.815 1.00 73.03 C ATOM 422 O LEU A 26 5.406 2.688 5.228 1.00 12.31 O ATOM 423 CB LEU A 26 3.221 3.932 3.052 1.00 20.33 C ATOM 424 CG LEU A 26 4.484 3.929 2.176 1.00 74.43 C ATOM 425 CD1 LEU A 26 4.060 4.021 0.753 1.00 55.14 C ATOM 426 CD2 LEU A 26 5.454 5.055 2.492 1.00 11.30 C ATOM 0 H LEU A 26 4.852 4.928 5.397 1.00 42.10 H new ATOM 0 HA LEU A 26 2.363 3.519 4.971 1.00 51.45 H new ATOM 0 HB2 LEU A 26 2.554 3.160 2.668 1.00 20.33 H new ATOM 0 HB3 LEU A 26 2.721 4.889 2.903 1.00 20.33 H new ATOM 0 HG LEU A 26 5.022 3.004 2.381 1.00 74.43 H new ATOM 0 HD11 LEU A 26 4.940 4.021 0.110 1.00 55.14 H new ATOM 0 HD12 LEU A 26 3.429 3.167 0.505 1.00 55.14 H new ATOM 0 HD13 LEU A 26 3.499 4.943 0.599 1.00 55.14 H new ATOM 0 HD21 LEU A 26 6.319 4.986 1.833 1.00 11.30 H new ATOM 0 HD22 LEU A 26 4.959 6.014 2.341 1.00 11.30 H new ATOM 0 HD23 LEU A 26 5.780 4.974 3.529 1.00 11.30 H new ATOM 438 N LYS A 27 3.724 1.361 4.568 1.00 62.22 N ATOM 439 CA LYS A 27 4.440 0.112 4.685 1.00 1.22 C ATOM 440 C LYS A 27 3.954 -0.831 3.646 1.00 54.20 C ATOM 441 O LYS A 27 2.793 -0.750 3.210 1.00 50.55 O ATOM 442 CB LYS A 27 4.232 -0.539 6.052 1.00 75.40 C ATOM 443 CG LYS A 27 4.854 0.191 7.200 1.00 62.23 C ATOM 444 CD LYS A 27 4.440 -0.435 8.509 1.00 24.34 C ATOM 445 CE LYS A 27 5.044 0.274 9.702 1.00 22.41 C ATOM 446 NZ LYS A 27 4.622 -0.348 10.979 1.00 3.52 N ATOM 0 H LYS A 27 2.755 1.246 4.272 1.00 62.22 H new ATOM 0 HA LYS A 27 5.501 0.329 4.559 1.00 1.22 H new ATOM 0 HB2 LYS A 27 3.161 -0.630 6.236 1.00 75.40 H new ATOM 0 HB3 LYS A 27 4.637 -1.551 6.022 1.00 75.40 H new ATOM 0 HG2 LYS A 27 5.940 0.170 7.107 1.00 62.23 H new ATOM 0 HG3 LYS A 27 4.553 1.238 7.179 1.00 62.23 H new ATOM 0 HD2 LYS A 27 3.353 -0.416 8.590 1.00 24.34 H new ATOM 0 HD3 LYS A 27 4.743 -1.482 8.520 1.00 24.34 H new ATOM 0 HE2 LYS A 27 6.131 0.251 9.627 1.00 22.41 H new ATOM 0 HE3 LYS A 27 4.746 1.322 9.692 1.00 22.41 H new ATOM 0 HZ1 LYS A 27 5.055 0.164 11.774 1.00 3.52 H new ATOM 0 HZ2 LYS A 27 3.586 -0.303 11.061 1.00 3.52 H new ATOM 0 HZ3 LYS A 27 4.928 -1.342 10.999 1.00 3.52 H new ATOM 460 N ILE A 28 4.815 -1.700 3.243 1.00 55.53 N ATOM 461 CA ILE A 28 4.455 -2.742 2.316 1.00 21.22 C ATOM 462 C ILE A 28 4.403 -4.037 3.057 1.00 51.30 C ATOM 463 O ILE A 28 5.351 -4.402 3.733 1.00 10.23 O ATOM 464 CB ILE A 28 5.453 -2.914 1.123 1.00 5.11 C ATOM 465 CG1 ILE A 28 5.526 -1.661 0.262 1.00 3.22 C ATOM 466 CG2 ILE A 28 5.088 -4.127 0.261 1.00 4.44 C ATOM 467 CD1 ILE A 28 6.359 -1.840 -0.997 1.00 13.53 C ATOM 0 H ILE A 28 5.791 -1.717 3.540 1.00 55.53 H new ATOM 0 HA ILE A 28 3.493 -2.456 1.890 1.00 21.22 H new ATOM 0 HB ILE A 28 6.438 -3.082 1.558 1.00 5.11 H new ATOM 0 HG12 ILE A 28 4.516 -1.363 -0.019 1.00 3.22 H new ATOM 0 HG13 ILE A 28 5.945 -0.847 0.853 1.00 3.22 H new ATOM 0 HG21 ILE A 28 5.800 -4.218 -0.559 1.00 4.44 H new ATOM 0 HG22 ILE A 28 5.119 -5.030 0.871 1.00 4.44 H new ATOM 0 HG23 ILE A 28 4.084 -3.997 -0.144 1.00 4.44 H new ATOM 0 HD11 ILE A 28 6.368 -0.908 -1.563 1.00 13.53 H new ATOM 0 HD12 ILE A 28 7.379 -2.108 -0.723 1.00 13.53 H new ATOM 0 HD13 ILE A 28 5.928 -2.632 -1.609 1.00 13.53 H new ATOM 479 N LEU A 29 3.322 -4.716 2.954 1.00 35.24 N ATOM 480 CA LEU A 29 3.233 -6.008 3.503 1.00 21.31 C ATOM 481 C LEU A 29 3.637 -6.936 2.420 1.00 33.42 C ATOM 482 O LEU A 29 2.908 -7.122 1.426 1.00 50.31 O ATOM 483 CB LEU A 29 1.807 -6.321 3.942 1.00 15.13 C ATOM 484 CG LEU A 29 1.215 -5.426 5.021 1.00 71.25 C ATOM 485 CD1 LEU A 29 -0.217 -5.833 5.294 1.00 43.44 C ATOM 486 CD2 LEU A 29 2.043 -5.515 6.294 1.00 3.42 C ATOM 0 H LEU A 29 2.477 -4.389 2.486 1.00 35.24 H new ATOM 0 HA LEU A 29 3.867 -6.100 4.384 1.00 21.31 H new ATOM 0 HB2 LEU A 29 1.162 -6.270 3.065 1.00 15.13 H new ATOM 0 HB3 LEU A 29 1.779 -7.350 4.300 1.00 15.13 H new ATOM 0 HG LEU A 29 1.229 -4.393 4.673 1.00 71.25 H new ATOM 0 HD11 LEU A 29 -0.637 -5.190 6.067 1.00 43.44 H new ATOM 0 HD12 LEU A 29 -0.804 -5.734 4.381 1.00 43.44 H new ATOM 0 HD13 LEU A 29 -0.243 -6.869 5.631 1.00 43.44 H new ATOM 0 HD21 LEU A 29 1.608 -4.870 7.057 1.00 3.42 H new ATOM 0 HD22 LEU A 29 2.051 -6.545 6.651 1.00 3.42 H new ATOM 0 HD23 LEU A 29 3.064 -5.194 6.087 1.00 3.42 H new ATOM 498 N ASN A 30 4.787 -7.481 2.573 1.00 74.14 N ATOM 499 CA ASN A 30 5.328 -8.369 1.604 1.00 62.51 C ATOM 500 C ASN A 30 4.871 -9.742 1.964 1.00 53.23 C ATOM 501 O ASN A 30 5.562 -10.458 2.699 1.00 73.50 O ATOM 502 CB ASN A 30 6.880 -8.319 1.605 1.00 24.13 C ATOM 503 CG ASN A 30 7.469 -6.915 1.432 1.00 41.43 C ATOM 504 OD1 ASN A 30 7.681 -6.194 2.409 1.00 51.41 O ATOM 505 ND2 ASN A 30 7.761 -6.530 0.217 1.00 14.42 N ATOM 0 H ASN A 30 5.388 -7.324 3.382 1.00 74.14 H new ATOM 0 HA ASN A 30 4.991 -8.084 0.607 1.00 62.51 H new ATOM 0 HB2 ASN A 30 7.244 -8.739 2.542 1.00 24.13 H new ATOM 0 HB3 ASN A 30 7.252 -8.957 0.804 1.00 24.13 H new ATOM 0 HD21 ASN A 30 8.176 -5.612 0.059 1.00 14.42 H new ATOM 0 HD22 ASN A 30 7.574 -7.148 -0.573 1.00 14.42 H new ATOM 512 N THR A 31 3.673 -10.100 1.563 1.00 55.52 N ATOM 513 CA THR A 31 3.190 -11.370 1.913 1.00 72.42 C ATOM 514 C THR A 31 3.524 -12.368 0.818 1.00 21.33 C ATOM 515 O THR A 31 3.099 -12.219 -0.326 1.00 60.44 O ATOM 516 CB THR A 31 1.672 -11.380 2.243 1.00 13.24 C ATOM 517 OG1 THR A 31 0.890 -11.005 1.107 1.00 45.35 O ATOM 518 CG2 THR A 31 1.360 -10.428 3.391 1.00 35.13 C ATOM 0 H THR A 31 3.042 -9.525 1.005 1.00 55.52 H new ATOM 0 HA THR A 31 3.692 -11.664 2.835 1.00 72.42 H new ATOM 0 HB THR A 31 1.415 -12.399 2.532 1.00 13.24 H new ATOM 0 HG1 THR A 31 0.754 -10.034 1.109 1.00 45.35 H new ATOM 0 HG21 THR A 31 0.291 -10.452 3.604 1.00 35.13 H new ATOM 0 HG22 THR A 31 1.914 -10.734 4.278 1.00 35.13 H new ATOM 0 HG23 THR A 31 1.652 -9.415 3.113 1.00 35.13 H new ATOM 526 N PRO A 32 4.315 -13.388 1.137 1.00 41.20 N ATOM 527 CA PRO A 32 4.723 -14.396 0.164 1.00 72.33 C ATOM 528 C PRO A 32 3.524 -15.196 -0.338 1.00 12.33 C ATOM 529 O PRO A 32 3.520 -15.704 -1.461 1.00 11.10 O ATOM 530 CB PRO A 32 5.691 -15.290 0.948 1.00 34.11 C ATOM 531 CG PRO A 32 5.359 -15.051 2.377 1.00 40.25 C ATOM 532 CD PRO A 32 4.895 -13.636 2.467 1.00 23.22 C ATOM 0 HA PRO A 32 5.177 -13.960 -0.726 1.00 72.33 H new ATOM 0 HB2 PRO A 32 5.563 -16.339 0.683 1.00 34.11 H new ATOM 0 HB3 PRO A 32 6.728 -15.032 0.735 1.00 34.11 H new ATOM 0 HG2 PRO A 32 4.583 -15.737 2.716 1.00 40.25 H new ATOM 0 HG3 PRO A 32 6.230 -15.216 3.012 1.00 40.25 H new ATOM 0 HD2 PRO A 32 4.158 -13.503 3.259 1.00 23.22 H new ATOM 0 HD3 PRO A 32 5.719 -12.955 2.681 1.00 23.22 H new ATOM 540 N ASN A 33 2.495 -15.265 0.492 1.00 24.12 N ATOM 541 CA ASN A 33 1.284 -15.986 0.158 1.00 45.00 C ATOM 542 C ASN A 33 0.483 -15.214 -0.888 1.00 60.13 C ATOM 543 O ASN A 33 -0.089 -15.814 -1.791 1.00 53.12 O ATOM 544 CB ASN A 33 0.400 -16.239 1.408 1.00 54.44 C ATOM 545 CG ASN A 33 -0.240 -14.971 1.939 1.00 14.41 C ATOM 546 OD1 ASN A 33 0.437 -14.289 2.809 1.00 61.14 O flip ATOM 547 ND2 ASN A 33 -1.352 -14.612 1.554 1.00 2.41 N flip ATOM 0 H ASN A 33 2.479 -14.824 1.411 1.00 24.12 H new ATOM 0 HA ASN A 33 1.581 -16.954 -0.246 1.00 45.00 H new ATOM 0 HB2 ASN A 33 -0.380 -16.957 1.157 1.00 54.44 H new ATOM 0 HB3 ASN A 33 1.008 -16.690 2.192 1.00 54.44 H new ATOM 0 HD21 ASN A 33 -1.859 -15.171 0.868 1.00 2.41 H new ATOM 0 HD22 ASN A 33 -1.767 -13.755 1.921 1.00 2.41 H new ATOM 554 N CYS A 34 0.483 -13.882 -0.807 1.00 51.11 N ATOM 555 CA CYS A 34 -0.342 -13.118 -1.721 1.00 41.53 C ATOM 556 C CYS A 34 0.518 -12.335 -2.708 1.00 3.02 C ATOM 557 O CYS A 34 0.795 -12.807 -3.822 1.00 4.51 O ATOM 558 CB CYS A 34 -1.253 -12.116 -0.960 1.00 70.12 C ATOM 559 SG CYS A 34 -2.616 -11.398 -1.961 1.00 24.54 S ATOM 0 H CYS A 34 1.027 -13.333 -0.141 1.00 51.11 H new ATOM 0 HA CYS A 34 -0.963 -13.835 -2.259 1.00 41.53 H new ATOM 0 HB2 CYS A 34 -1.684 -12.622 -0.096 1.00 70.12 H new ATOM 0 HB3 CYS A 34 -0.635 -11.303 -0.578 1.00 70.12 H new ATOM 0 HG CYS A 34 -3.310 -10.581 -1.226 1.00 24.54 H new ATOM 564 N ALA A 35 1.012 -11.195 -2.269 1.00 14.31 N ATOM 565 CA ALA A 35 1.685 -10.247 -3.112 1.00 13.25 C ATOM 566 C ALA A 35 2.139 -9.115 -2.228 1.00 1.22 C ATOM 567 O ALA A 35 2.336 -9.310 -1.021 1.00 54.03 O ATOM 568 CB ALA A 35 0.689 -9.717 -4.153 1.00 20.42 C ATOM 0 H ALA A 35 0.952 -10.902 -1.294 1.00 14.31 H new ATOM 0 HA ALA A 35 2.532 -10.700 -3.627 1.00 13.25 H new ATOM 0 HB1 ALA A 35 1.188 -8.996 -4.800 1.00 20.42 H new ATOM 0 HB2 ALA A 35 0.316 -10.546 -4.754 1.00 20.42 H new ATOM 0 HB3 ALA A 35 -0.145 -9.233 -3.645 1.00 20.42 H new ATOM 574 N LEU A 36 2.320 -7.961 -2.796 1.00 34.12 N ATOM 575 CA LEU A 36 2.657 -6.813 -2.020 1.00 3.10 C ATOM 576 C LEU A 36 1.402 -6.058 -1.694 1.00 51.13 C ATOM 577 O LEU A 36 0.711 -5.593 -2.594 1.00 75.40 O ATOM 578 CB LEU A 36 3.588 -5.883 -2.785 1.00 44.43 C ATOM 579 CG LEU A 36 4.905 -6.458 -3.253 1.00 45.45 C ATOM 580 CD1 LEU A 36 5.745 -5.366 -3.878 1.00 42.32 C ATOM 581 CD2 LEU A 36 5.631 -7.113 -2.104 1.00 50.41 C ATOM 0 H LEU A 36 2.239 -7.792 -3.799 1.00 34.12 H new ATOM 0 HA LEU A 36 3.161 -7.151 -1.114 1.00 3.10 H new ATOM 0 HB2 LEU A 36 3.052 -5.511 -3.658 1.00 44.43 H new ATOM 0 HB3 LEU A 36 3.801 -5.022 -2.152 1.00 44.43 H new ATOM 0 HG LEU A 36 4.716 -7.223 -4.006 1.00 45.45 H new ATOM 0 HD11 LEU A 36 6.694 -5.784 -4.214 1.00 42.32 H new ATOM 0 HD12 LEU A 36 5.214 -4.941 -4.729 1.00 42.32 H new ATOM 0 HD13 LEU A 36 5.933 -4.585 -3.141 1.00 42.32 H new ATOM 0 HD21 LEU A 36 6.577 -7.522 -2.457 1.00 50.41 H new ATOM 0 HD22 LEU A 36 5.823 -6.374 -1.326 1.00 50.41 H new ATOM 0 HD23 LEU A 36 5.018 -7.917 -1.697 1.00 50.41 H new ATOM 593 N GLN A 37 1.083 -5.946 -0.436 1.00 73.44 N ATOM 594 CA GLN A 37 -0.038 -5.137 -0.077 1.00 21.23 C ATOM 595 C GLN A 37 0.506 -3.914 0.559 1.00 54.20 C ATOM 596 O GLN A 37 1.251 -4.001 1.511 1.00 63.22 O ATOM 597 CB GLN A 37 -1.049 -5.832 0.873 1.00 52.21 C ATOM 598 CG GLN A 37 -1.818 -7.036 0.298 1.00 2.33 C ATOM 599 CD GLN A 37 -1.148 -8.410 0.436 1.00 3.23 C ATOM 600 OE1 GLN A 37 0.133 -8.471 0.481 1.00 22.44 O flip ATOM 601 NE2 GLN A 37 -1.827 -9.409 0.524 1.00 30.10 N flip ATOM 0 H GLN A 37 1.572 -6.394 0.339 1.00 73.44 H new ATOM 0 HA GLN A 37 -0.610 -4.921 -0.980 1.00 21.23 H new ATOM 0 HB2 GLN A 37 -0.510 -6.164 1.760 1.00 52.21 H new ATOM 0 HB3 GLN A 37 -1.775 -5.088 1.201 1.00 52.21 H new ATOM 0 HG2 GLN A 37 -2.792 -7.082 0.785 1.00 2.33 H new ATOM 0 HG3 GLN A 37 -1.999 -6.850 -0.761 1.00 2.33 H new ATOM 0 HE21 GLN A 37 -2.844 -9.339 0.486 1.00 30.10 H new ATOM 0 HE22 GLN A 37 -1.382 -10.320 0.636 1.00 30.10 H new ATOM 610 N ILE A 38 0.150 -2.793 0.064 1.00 1.10 N ATOM 611 CA ILE A 38 0.708 -1.572 0.564 1.00 62.34 C ATOM 612 C ILE A 38 -0.395 -0.687 1.096 1.00 42.44 C ATOM 613 O ILE A 38 -1.502 -0.707 0.582 1.00 71.21 O ATOM 614 CB ILE A 38 1.438 -0.841 -0.561 1.00 75.01 C ATOM 615 CG1 ILE A 38 2.276 -1.829 -1.358 1.00 14.11 C ATOM 616 CG2 ILE A 38 2.348 0.240 0.026 1.00 34.35 C ATOM 617 CD1 ILE A 38 2.940 -1.216 -2.535 1.00 22.12 C ATOM 0 H ILE A 38 -0.527 -2.681 -0.690 1.00 1.10 H new ATOM 0 HA ILE A 38 1.409 -1.804 1.366 1.00 62.34 H new ATOM 0 HB ILE A 38 0.702 -0.377 -1.218 1.00 75.01 H new ATOM 0 HG12 ILE A 38 3.034 -2.262 -0.705 1.00 14.11 H new ATOM 0 HG13 ILE A 38 1.639 -2.648 -1.693 1.00 14.11 H new ATOM 0 HG21 ILE A 38 2.866 0.758 -0.782 1.00 34.35 H new ATOM 0 HG22 ILE A 38 1.748 0.955 0.589 1.00 34.35 H new ATOM 0 HG23 ILE A 38 3.080 -0.221 0.689 1.00 34.35 H new ATOM 0 HD11 ILE A 38 3.522 -1.974 -3.060 1.00 22.12 H new ATOM 0 HD12 ILE A 38 2.185 -0.808 -3.207 1.00 22.12 H new ATOM 0 HD13 ILE A 38 3.602 -0.416 -2.204 1.00 22.12 H new ATOM 629 N VAL A 39 -0.096 0.080 2.114 1.00 33.44 N ATOM 630 CA VAL A 39 -1.072 0.958 2.733 1.00 31.55 C ATOM 631 C VAL A 39 -0.513 2.364 2.843 1.00 2.24 C ATOM 632 O VAL A 39 0.623 2.537 3.258 1.00 70.11 O ATOM 633 CB VAL A 39 -1.523 0.440 4.138 1.00 3.31 C ATOM 634 CG1 VAL A 39 -2.274 -0.877 4.016 1.00 13.35 C ATOM 635 CG2 VAL A 39 -0.323 0.275 5.077 1.00 72.30 C ATOM 0 H VAL A 39 0.829 0.118 2.541 1.00 33.44 H new ATOM 0 HA VAL A 39 -1.955 0.969 2.094 1.00 31.55 H new ATOM 0 HB VAL A 39 -2.194 1.186 4.563 1.00 3.31 H new ATOM 0 HG11 VAL A 39 -2.577 -1.216 5.007 1.00 13.35 H new ATOM 0 HG12 VAL A 39 -3.158 -0.735 3.395 1.00 13.35 H new ATOM 0 HG13 VAL A 39 -1.626 -1.625 3.559 1.00 13.35 H new ATOM 0 HG21 VAL A 39 -0.666 -0.086 6.046 1.00 72.30 H new ATOM 0 HG22 VAL A 39 0.377 -0.443 4.650 1.00 72.30 H new ATOM 0 HG23 VAL A 39 0.175 1.236 5.204 1.00 72.30 H new ATOM 645 N ALA A 40 -1.280 3.355 2.448 1.00 72.13 N ATOM 646 CA ALA A 40 -0.829 4.732 2.537 1.00 4.02 C ATOM 647 C ALA A 40 -1.856 5.591 3.177 1.00 70.24 C ATOM 648 O ALA A 40 -3.003 5.638 2.732 1.00 61.22 O ATOM 649 CB ALA A 40 -0.521 5.298 1.176 1.00 61.43 C ATOM 0 H ALA A 40 -2.217 3.237 2.063 1.00 72.13 H new ATOM 0 HA ALA A 40 0.077 4.725 3.143 1.00 4.02 H new ATOM 0 HB1 ALA A 40 -0.186 6.330 1.278 1.00 61.43 H new ATOM 0 HB2 ALA A 40 0.264 4.707 0.705 1.00 61.43 H new ATOM 0 HB3 ALA A 40 -1.418 5.267 0.558 1.00 61.43 H new ATOM 655 N ARG A 41 -1.463 6.259 4.220 1.00 53.33 N ATOM 656 CA ARG A 41 -2.318 7.221 4.844 1.00 41.32 C ATOM 657 C ARG A 41 -1.932 8.592 4.380 1.00 24.22 C ATOM 658 O ARG A 41 -0.752 8.935 4.365 1.00 53.43 O ATOM 659 CB ARG A 41 -2.312 7.098 6.371 1.00 22.00 C ATOM 660 CG ARG A 41 -3.161 8.136 7.068 1.00 62.13 C ATOM 661 CD ARG A 41 -3.655 7.657 8.430 1.00 43.31 C ATOM 662 NE ARG A 41 -2.598 7.260 9.365 1.00 12.21 N ATOM 663 CZ ARG A 41 -2.841 6.607 10.516 1.00 2.03 C ATOM 664 NH1 ARG A 41 -4.082 6.223 10.812 1.00 72.42 N ATOM 665 NH2 ARG A 41 -1.852 6.319 11.344 1.00 13.03 N ATOM 0 H ARG A 41 -0.548 6.153 4.659 1.00 53.33 H new ATOM 0 HA ARG A 41 -3.348 7.026 4.544 1.00 41.32 H new ATOM 0 HB2 ARG A 41 -2.667 6.105 6.648 1.00 22.00 H new ATOM 0 HB3 ARG A 41 -1.286 7.181 6.729 1.00 22.00 H new ATOM 0 HG2 ARG A 41 -2.582 9.051 7.195 1.00 62.13 H new ATOM 0 HG3 ARG A 41 -4.017 8.384 6.440 1.00 62.13 H new ATOM 0 HD2 ARG A 41 -4.244 8.452 8.887 1.00 43.31 H new ATOM 0 HD3 ARG A 41 -4.324 6.810 8.280 1.00 43.31 H new ATOM 0 HE ARG A 41 -1.632 7.490 9.132 1.00 12.21 H new ATOM 0 HH11 ARG A 41 -4.846 6.424 10.167 1.00 72.42 H new ATOM 0 HH12 ARG A 41 -4.268 5.728 11.684 1.00 72.42 H new ATOM 0 HH21 ARG A 41 -0.897 6.592 11.112 1.00 13.03 H new ATOM 0 HH22 ARG A 41 -2.044 5.824 12.215 1.00 13.03 H new ATOM 679 N LEU A 42 -2.913 9.358 3.966 1.00 72.51 N ATOM 680 CA LEU A 42 -2.662 10.696 3.428 1.00 34.41 C ATOM 681 C LEU A 42 -2.261 11.652 4.545 1.00 55.34 C ATOM 682 O LEU A 42 -2.734 11.524 5.662 1.00 10.35 O ATOM 683 CB LEU A 42 -3.900 11.262 2.689 1.00 21.31 C ATOM 684 CG LEU A 42 -4.536 10.397 1.570 1.00 21.24 C ATOM 685 CD1 LEU A 42 -5.366 11.234 0.598 1.00 14.35 C ATOM 686 CD2 LEU A 42 -3.534 9.511 0.842 1.00 53.20 C ATOM 0 H LEU A 42 -3.896 9.088 3.987 1.00 72.51 H new ATOM 0 HA LEU A 42 -1.847 10.605 2.710 1.00 34.41 H new ATOM 0 HB2 LEU A 42 -4.670 11.464 3.433 1.00 21.31 H new ATOM 0 HB3 LEU A 42 -3.619 12.220 2.252 1.00 21.31 H new ATOM 0 HG LEU A 42 -5.218 9.717 2.080 1.00 21.24 H new ATOM 0 HD11 LEU A 42 -5.792 10.586 -0.168 1.00 14.35 H new ATOM 0 HD12 LEU A 42 -6.170 11.731 1.141 1.00 14.35 H new ATOM 0 HD13 LEU A 42 -4.729 11.983 0.127 1.00 14.35 H new ATOM 0 HD21 LEU A 42 -4.049 8.935 0.073 1.00 53.20 H new ATOM 0 HD22 LEU A 42 -2.769 10.133 0.378 1.00 53.20 H new ATOM 0 HD23 LEU A 42 -3.066 8.830 1.553 1.00 53.20 H new ATOM 698 N LYS A 43 -1.383 12.593 4.246 1.00 63.21 N ATOM 699 CA LYS A 43 -0.953 13.580 5.241 1.00 23.00 C ATOM 700 C LYS A 43 -2.080 14.540 5.620 1.00 24.23 C ATOM 701 O LYS A 43 -2.263 14.857 6.791 1.00 11.51 O ATOM 702 CB LYS A 43 0.246 14.389 4.731 1.00 44.13 C ATOM 703 CG LYS A 43 1.470 13.589 4.482 1.00 20.51 C ATOM 704 CD LYS A 43 2.582 14.469 3.972 1.00 43.21 C ATOM 705 CE LYS A 43 3.877 13.736 4.037 1.00 4.14 C ATOM 706 NZ LYS A 43 5.023 14.558 3.594 1.00 2.21 N ATOM 0 H LYS A 43 -0.951 12.701 3.328 1.00 63.21 H new ATOM 0 HA LYS A 43 -0.663 13.019 6.129 1.00 23.00 H new ATOM 0 HB2 LYS A 43 -0.038 14.891 3.806 1.00 44.13 H new ATOM 0 HB3 LYS A 43 0.478 15.167 5.458 1.00 44.13 H new ATOM 0 HG2 LYS A 43 1.782 13.095 5.402 1.00 20.51 H new ATOM 0 HG3 LYS A 43 1.257 12.804 3.756 1.00 20.51 H new ATOM 0 HD2 LYS A 43 2.376 14.772 2.945 1.00 43.21 H new ATOM 0 HD3 LYS A 43 2.639 15.380 4.568 1.00 43.21 H new ATOM 0 HE2 LYS A 43 4.049 13.402 5.060 1.00 4.14 H new ATOM 0 HE3 LYS A 43 3.815 12.842 3.416 1.00 4.14 H new ATOM 0 HZ1 LYS A 43 5.897 13.999 3.660 1.00 2.21 H new ATOM 0 HZ2 LYS A 43 4.876 14.856 2.609 1.00 2.21 H new ATOM 0 HZ3 LYS A 43 5.103 15.398 4.202 1.00 2.21 H new ATOM 720 N ASN A 44 -2.846 14.975 4.639 1.00 61.00 N ATOM 721 CA ASN A 44 -3.897 15.954 4.898 1.00 4.12 C ATOM 722 C ASN A 44 -5.231 15.293 5.095 1.00 51.43 C ATOM 723 O ASN A 44 -5.943 15.604 6.045 1.00 20.05 O ATOM 724 CB ASN A 44 -3.991 16.992 3.777 1.00 65.23 C ATOM 725 CG ASN A 44 -2.728 17.789 3.593 1.00 71.02 C ATOM 726 OD1 ASN A 44 -1.846 17.402 2.835 1.00 2.34 O ATOM 727 ND2 ASN A 44 -2.631 18.903 4.265 1.00 62.00 N ATOM 0 H ASN A 44 -2.767 14.675 3.667 1.00 61.00 H new ATOM 0 HA ASN A 44 -3.625 16.467 5.821 1.00 4.12 H new ATOM 0 HB2 ASN A 44 -4.232 16.486 2.842 1.00 65.23 H new ATOM 0 HB3 ASN A 44 -4.814 17.674 3.991 1.00 65.23 H new ATOM 0 HD21 ASN A 44 -1.799 19.486 4.169 1.00 62.00 H new ATOM 0 HD22 ASN A 44 -3.387 19.191 4.886 1.00 62.00 H new ATOM 734 N ASN A 45 -5.580 14.382 4.195 1.00 53.42 N ATOM 735 CA ASN A 45 -6.855 13.671 4.282 1.00 3.55 C ATOM 736 C ASN A 45 -6.849 12.747 5.481 1.00 64.03 C ATOM 737 O ASN A 45 -7.881 12.491 6.093 1.00 43.42 O ATOM 738 CB ASN A 45 -7.133 12.898 2.993 1.00 40.43 C ATOM 739 CG ASN A 45 -8.523 12.280 2.939 1.00 13.52 C ATOM 740 OD1 ASN A 45 -8.670 11.218 2.184 1.00 34.13 O flip ATOM 741 ND2 ASN A 45 -9.464 12.782 3.549 1.00 63.53 N flip ATOM 0 H ASN A 45 -5.002 14.117 3.398 1.00 53.42 H new ATOM 0 HA ASN A 45 -7.656 14.399 4.410 1.00 3.55 H new ATOM 0 HB2 ASN A 45 -7.010 13.569 2.143 1.00 40.43 H new ATOM 0 HB3 ASN A 45 -6.389 12.108 2.885 1.00 40.43 H new ATOM 0 HD21 ASN A 45 -9.314 13.608 4.128 1.00 63.53 H new ATOM 0 HD22 ASN A 45 -10.395 12.372 3.477 1.00 63.53 H new ATOM 748 N ASN A 46 -5.647 12.268 5.808 1.00 72.10 N ATOM 749 CA ASN A 46 -5.370 11.388 6.957 1.00 30.43 C ATOM 750 C ASN A 46 -6.143 10.065 6.838 1.00 23.34 C ATOM 751 O ASN A 46 -6.341 9.332 7.803 1.00 44.24 O ATOM 752 CB ASN A 46 -5.621 12.137 8.297 1.00 73.25 C ATOM 753 CG ASN A 46 -5.047 11.414 9.524 1.00 72.14 C ATOM 754 OD1 ASN A 46 -3.867 11.582 9.855 1.00 35.30 O ATOM 755 ND2 ASN A 46 -5.859 10.678 10.228 1.00 2.24 N ATOM 0 H ASN A 46 -4.810 12.486 5.267 1.00 72.10 H new ATOM 0 HA ASN A 46 -4.314 11.118 6.952 1.00 30.43 H new ATOM 0 HB2 ASN A 46 -5.182 13.133 8.234 1.00 73.25 H new ATOM 0 HB3 ASN A 46 -6.694 12.270 8.433 1.00 73.25 H new ATOM 0 HD21 ASN A 46 -5.527 10.222 11.078 1.00 2.24 H new ATOM 0 HD22 ASN A 46 -6.827 10.558 9.930 1.00 2.24 H new ATOM 762 N ARG A 47 -6.517 9.739 5.625 1.00 72.43 N ATOM 763 CA ARG A 47 -7.197 8.496 5.364 1.00 51.31 C ATOM 764 C ARG A 47 -6.260 7.571 4.655 1.00 4.13 C ATOM 765 O ARG A 47 -5.359 8.026 3.943 1.00 43.31 O ATOM 766 CB ARG A 47 -8.468 8.692 4.566 1.00 11.40 C ATOM 767 CG ARG A 47 -9.478 9.585 5.248 1.00 21.41 C ATOM 768 CD ARG A 47 -10.744 9.677 4.446 1.00 31.23 C ATOM 769 NE ARG A 47 -11.707 10.595 5.055 1.00 23.25 N ATOM 770 CZ ARG A 47 -12.692 11.211 4.400 1.00 62.23 C ATOM 771 NH1 ARG A 47 -12.876 10.989 3.109 1.00 54.42 N ATOM 772 NH2 ARG A 47 -13.499 12.041 5.047 1.00 62.42 N ATOM 0 H ARG A 47 -6.361 10.320 4.801 1.00 72.43 H new ATOM 0 HA ARG A 47 -7.498 8.062 6.317 1.00 51.31 H new ATOM 0 HB2 ARG A 47 -8.216 9.118 3.595 1.00 11.40 H new ATOM 0 HB3 ARG A 47 -8.923 7.719 4.379 1.00 11.40 H new ATOM 0 HG2 ARG A 47 -9.700 9.196 6.242 1.00 21.41 H new ATOM 0 HG3 ARG A 47 -9.056 10.581 5.383 1.00 21.41 H new ATOM 0 HD2 ARG A 47 -10.511 10.013 3.436 1.00 31.23 H new ATOM 0 HD3 ARG A 47 -11.191 8.687 4.358 1.00 31.23 H new ATOM 0 HE ARG A 47 -11.618 10.777 6.055 1.00 23.25 H new ATOM 0 HH11 ARG A 47 -12.263 10.344 2.610 1.00 54.42 H new ATOM 0 HH12 ARG A 47 -13.631 11.463 2.613 1.00 54.42 H new ATOM 0 HH21 ARG A 47 -13.366 12.208 6.044 1.00 62.42 H new ATOM 0 HH22 ARG A 47 -14.253 12.513 4.547 1.00 62.42 H new ATOM 786 N GLN A 48 -6.440 6.311 4.852 1.00 61.02 N ATOM 787 CA GLN A 48 -5.587 5.338 4.304 1.00 42.31 C ATOM 788 C GLN A 48 -6.273 4.469 3.280 1.00 50.32 C ATOM 789 O GLN A 48 -7.405 4.003 3.480 1.00 63.02 O ATOM 790 CB GLN A 48 -4.975 4.502 5.410 1.00 31.42 C ATOM 791 CG GLN A 48 -4.184 3.332 4.897 1.00 20.35 C ATOM 792 CD GLN A 48 -3.371 2.646 5.957 1.00 12.24 C ATOM 793 OE1 GLN A 48 -2.229 3.013 6.207 1.00 61.31 O ATOM 794 NE2 GLN A 48 -3.926 1.628 6.555 1.00 54.00 N ATOM 0 H GLN A 48 -7.203 5.930 5.412 1.00 61.02 H new ATOM 0 HA GLN A 48 -4.793 5.863 3.772 1.00 42.31 H new ATOM 0 HB2 GLN A 48 -4.326 5.133 6.017 1.00 31.42 H new ATOM 0 HB3 GLN A 48 -5.768 4.138 6.063 1.00 31.42 H new ATOM 0 HG2 GLN A 48 -4.867 2.610 4.450 1.00 20.35 H new ATOM 0 HG3 GLN A 48 -3.518 3.673 4.104 1.00 20.35 H new ATOM 0 HE21 GLN A 48 -4.880 1.355 6.318 1.00 54.00 H new ATOM 0 HE22 GLN A 48 -3.406 1.105 7.260 1.00 54.00 H new ATOM 803 N VAL A 49 -5.586 4.269 2.191 1.00 63.43 N ATOM 804 CA VAL A 49 -6.008 3.396 1.139 1.00 73.34 C ATOM 805 C VAL A 49 -4.869 2.460 0.806 1.00 31.21 C ATOM 806 O VAL A 49 -3.688 2.791 1.022 1.00 30.23 O ATOM 807 CB VAL A 49 -6.436 4.166 -0.151 1.00 20.10 C ATOM 808 CG1 VAL A 49 -7.632 5.062 0.115 1.00 12.13 C ATOM 809 CG2 VAL A 49 -5.283 4.977 -0.712 1.00 14.31 C ATOM 0 H VAL A 49 -4.691 4.723 2.008 1.00 63.43 H new ATOM 0 HA VAL A 49 -6.883 2.849 1.490 1.00 73.34 H new ATOM 0 HB VAL A 49 -6.725 3.423 -0.894 1.00 20.10 H new ATOM 0 HG11 VAL A 49 -7.906 5.585 -0.801 1.00 12.13 H new ATOM 0 HG12 VAL A 49 -8.473 4.456 0.453 1.00 12.13 H new ATOM 0 HG13 VAL A 49 -7.377 5.790 0.885 1.00 12.13 H new ATOM 0 HG21 VAL A 49 -5.610 5.502 -1.609 1.00 14.31 H new ATOM 0 HG22 VAL A 49 -4.952 5.702 0.032 1.00 14.31 H new ATOM 0 HG23 VAL A 49 -4.457 4.311 -0.962 1.00 14.31 H new ATOM 819 N CYS A 50 -5.206 1.301 0.364 1.00 11.31 N ATOM 820 CA CYS A 50 -4.229 0.355 -0.103 1.00 24.32 C ATOM 821 C CYS A 50 -3.698 0.819 -1.442 1.00 73.34 C ATOM 822 O CYS A 50 -4.463 1.152 -2.322 1.00 15.11 O ATOM 823 CB CYS A 50 -4.857 -1.037 -0.221 1.00 33.35 C ATOM 824 SG CYS A 50 -5.476 -1.711 1.375 1.00 42.01 S ATOM 0 H CYS A 50 -6.170 0.971 0.312 1.00 11.31 H new ATOM 0 HA CYS A 50 -3.405 0.293 0.608 1.00 24.32 H new ATOM 0 HB2 CYS A 50 -5.683 -0.994 -0.931 1.00 33.35 H new ATOM 0 HB3 CYS A 50 -4.118 -1.725 -0.633 1.00 33.35 H new ATOM 829 N ILE A 51 -2.407 0.870 -1.575 1.00 52.24 N ATOM 830 CA ILE A 51 -1.776 1.311 -2.802 1.00 21.14 C ATOM 831 C ILE A 51 -1.241 0.177 -3.614 1.00 21.43 C ATOM 832 O ILE A 51 -0.732 -0.808 -3.074 1.00 35.32 O ATOM 833 CB ILE A 51 -0.682 2.367 -2.597 1.00 42.01 C ATOM 834 CG1 ILE A 51 -0.163 2.368 -1.170 1.00 73.32 C ATOM 835 CG2 ILE A 51 -1.145 3.739 -3.039 1.00 61.23 C ATOM 836 CD1 ILE A 51 1.008 3.270 -0.963 1.00 3.12 C ATOM 0 H ILE A 51 -1.751 0.608 -0.839 1.00 52.24 H new ATOM 0 HA ILE A 51 -2.584 1.788 -3.357 1.00 21.14 H new ATOM 0 HB ILE A 51 0.159 2.096 -3.235 1.00 42.01 H new ATOM 0 HG12 ILE A 51 -0.967 2.670 -0.499 1.00 73.32 H new ATOM 0 HG13 ILE A 51 0.118 1.352 -0.893 1.00 73.32 H new ATOM 0 HG21 ILE A 51 -0.345 4.462 -2.879 1.00 61.23 H new ATOM 0 HG22 ILE A 51 -1.404 3.712 -4.097 1.00 61.23 H new ATOM 0 HG23 ILE A 51 -2.020 4.032 -2.459 1.00 61.23 H new ATOM 0 HD11 ILE A 51 1.326 3.221 0.078 1.00 3.12 H new ATOM 0 HD12 ILE A 51 1.828 2.955 -1.608 1.00 3.12 H new ATOM 0 HD13 ILE A 51 0.726 4.294 -1.208 1.00 3.12 H new ATOM 848 N ASP A 52 -1.362 0.328 -4.908 1.00 71.53 N ATOM 849 CA ASP A 52 -0.952 -0.689 -5.866 1.00 12.12 C ATOM 850 C ASP A 52 0.575 -0.650 -6.004 1.00 55.45 C ATOM 851 O ASP A 52 1.156 0.417 -6.246 1.00 70.50 O ATOM 852 CB ASP A 52 -1.616 -0.409 -7.231 1.00 73.15 C ATOM 853 CG ASP A 52 -1.473 -1.541 -8.233 1.00 2.41 C ATOM 854 OD1 ASP A 52 -0.459 -1.624 -8.911 1.00 60.22 O ATOM 855 OD2 ASP A 52 -2.409 -2.353 -8.363 1.00 61.24 O ATOM 0 H ASP A 52 -1.751 1.166 -5.339 1.00 71.53 H new ATOM 0 HA ASP A 52 -1.261 -1.676 -5.521 1.00 12.12 H new ATOM 0 HB2 ASP A 52 -2.676 -0.209 -7.073 1.00 73.15 H new ATOM 0 HB3 ASP A 52 -1.181 0.495 -7.656 1.00 73.15 H new ATOM 860 N PRO A 53 1.245 -1.808 -5.860 1.00 54.41 N ATOM 861 CA PRO A 53 2.734 -1.910 -5.878 1.00 54.01 C ATOM 862 C PRO A 53 3.386 -1.620 -7.236 1.00 73.34 C ATOM 863 O PRO A 53 4.601 -1.801 -7.408 1.00 11.22 O ATOM 864 CB PRO A 53 2.982 -3.370 -5.495 1.00 34.32 C ATOM 865 CG PRO A 53 1.743 -4.082 -5.908 1.00 43.41 C ATOM 866 CD PRO A 53 0.618 -3.126 -5.651 1.00 24.22 C ATOM 0 HA PRO A 53 3.172 -1.166 -5.213 1.00 54.01 H new ATOM 0 HB2 PRO A 53 3.858 -3.770 -6.005 1.00 34.32 H new ATOM 0 HB3 PRO A 53 3.161 -3.474 -4.425 1.00 34.32 H new ATOM 0 HG2 PRO A 53 1.785 -4.362 -6.961 1.00 43.41 H new ATOM 0 HG3 PRO A 53 1.612 -5.002 -5.338 1.00 43.41 H new ATOM 0 HD2 PRO A 53 -0.214 -3.290 -6.336 1.00 24.22 H new ATOM 0 HD3 PRO A 53 0.224 -3.229 -4.640 1.00 24.22 H new ATOM 874 N LYS A 54 2.607 -1.189 -8.185 1.00 34.31 N ATOM 875 CA LYS A 54 3.080 -0.918 -9.472 1.00 12.12 C ATOM 876 C LYS A 54 3.660 0.490 -9.537 1.00 23.03 C ATOM 877 O LYS A 54 4.387 0.820 -10.474 1.00 52.13 O ATOM 878 CB LYS A 54 1.920 -1.062 -10.381 1.00 21.11 C ATOM 879 CG LYS A 54 2.214 -1.082 -11.812 1.00 11.33 C ATOM 880 CD LYS A 54 0.943 -1.350 -12.639 1.00 65.43 C ATOM 881 CE LYS A 54 0.367 -2.797 -12.485 1.00 45.34 C ATOM 882 NZ LYS A 54 -0.012 -3.196 -11.087 1.00 24.25 N ATOM 0 H LYS A 54 1.609 -1.019 -8.063 1.00 34.31 H new ATOM 0 HA LYS A 54 3.880 -1.601 -9.757 1.00 12.12 H new ATOM 0 HB2 LYS A 54 1.399 -1.985 -10.126 1.00 21.11 H new ATOM 0 HB3 LYS A 54 1.229 -0.242 -10.186 1.00 21.11 H new ATOM 0 HG2 LYS A 54 2.650 -0.128 -12.110 1.00 11.33 H new ATOM 0 HG3 LYS A 54 2.957 -1.852 -12.022 1.00 11.33 H new ATOM 0 HD2 LYS A 54 0.176 -0.633 -12.347 1.00 65.43 H new ATOM 0 HD3 LYS A 54 1.164 -1.169 -13.691 1.00 65.43 H new ATOM 0 HE2 LYS A 54 -0.513 -2.889 -13.122 1.00 45.34 H new ATOM 0 HE3 LYS A 54 1.106 -3.505 -12.859 1.00 45.34 H new ATOM 0 HZ1 LYS A 54 -0.840 -3.825 -11.118 1.00 24.25 H new ATOM 0 HZ2 LYS A 54 0.784 -3.694 -10.640 1.00 24.25 H new ATOM 0 HZ3 LYS A 54 -0.243 -2.346 -10.534 1.00 24.25 H new ATOM 896 N LEU A 55 3.322 1.321 -8.544 1.00 10.22 N ATOM 897 CA LEU A 55 3.889 2.660 -8.458 1.00 32.44 C ATOM 898 C LEU A 55 5.406 2.553 -8.290 1.00 60.13 C ATOM 899 O LEU A 55 5.898 1.937 -7.336 1.00 50.14 O ATOM 900 CB LEU A 55 3.277 3.430 -7.287 1.00 32.41 C ATOM 901 CG LEU A 55 1.759 3.645 -7.327 1.00 11.44 C ATOM 902 CD1 LEU A 55 1.283 4.337 -6.060 1.00 34.24 C ATOM 903 CD2 LEU A 55 1.374 4.462 -8.542 1.00 74.23 C ATOM 0 H LEU A 55 2.665 1.088 -7.799 1.00 10.22 H new ATOM 0 HA LEU A 55 3.662 3.205 -9.374 1.00 32.44 H new ATOM 0 HB2 LEU A 55 3.522 2.901 -6.366 1.00 32.41 H new ATOM 0 HB3 LEU A 55 3.758 4.406 -7.232 1.00 32.41 H new ATOM 0 HG LEU A 55 1.277 2.670 -7.392 1.00 11.44 H new ATOM 0 HD11 LEU A 55 0.204 4.481 -6.107 1.00 34.24 H new ATOM 0 HD12 LEU A 55 1.530 3.722 -5.195 1.00 34.24 H new ATOM 0 HD13 LEU A 55 1.774 5.306 -5.968 1.00 34.24 H new ATOM 0 HD21 LEU A 55 0.294 4.606 -8.556 1.00 74.23 H new ATOM 0 HD22 LEU A 55 1.869 5.432 -8.500 1.00 74.23 H new ATOM 0 HD23 LEU A 55 1.682 3.937 -9.446 1.00 74.23 H new ATOM 915 N LYS A 56 6.130 3.157 -9.203 1.00 14.23 N ATOM 916 CA LYS A 56 7.586 3.053 -9.254 1.00 23.22 C ATOM 917 C LYS A 56 8.215 3.681 -8.020 1.00 54.53 C ATOM 918 O LYS A 56 9.201 3.161 -7.482 1.00 61.21 O ATOM 919 CB LYS A 56 8.111 3.689 -10.580 1.00 52.01 C ATOM 920 CG LYS A 56 9.616 3.503 -10.917 1.00 43.02 C ATOM 921 CD LYS A 56 10.586 4.334 -10.064 1.00 71.44 C ATOM 922 CE LYS A 56 10.352 5.830 -10.241 1.00 5.53 C ATOM 923 NZ LYS A 56 11.383 6.640 -9.559 1.00 23.50 N ATOM 0 H LYS A 56 5.732 3.740 -9.939 1.00 14.23 H new ATOM 0 HA LYS A 56 7.877 2.003 -9.251 1.00 23.22 H new ATOM 0 HB2 LYS A 56 7.528 3.278 -11.404 1.00 52.01 H new ATOM 0 HB3 LYS A 56 7.904 4.759 -10.545 1.00 52.01 H new ATOM 0 HG2 LYS A 56 9.869 2.449 -10.803 1.00 43.02 H new ATOM 0 HG3 LYS A 56 9.771 3.757 -11.966 1.00 43.02 H new ATOM 0 HD2 LYS A 56 10.466 4.069 -9.014 1.00 71.44 H new ATOM 0 HD3 LYS A 56 11.612 4.091 -10.339 1.00 71.44 H new ATOM 0 HE2 LYS A 56 10.346 6.072 -11.304 1.00 5.53 H new ATOM 0 HE3 LYS A 56 9.369 6.091 -9.849 1.00 5.53 H new ATOM 0 HZ1 LYS A 56 10.950 7.160 -8.770 1.00 23.50 H new ATOM 0 HZ2 LYS A 56 12.130 6.015 -9.193 1.00 23.50 H new ATOM 0 HZ3 LYS A 56 11.796 7.315 -10.233 1.00 23.50 H new ATOM 937 N TRP A 57 7.631 4.772 -7.543 1.00 1.11 N ATOM 938 CA TRP A 57 8.170 5.450 -6.382 1.00 42.45 C ATOM 939 C TRP A 57 8.081 4.551 -5.141 1.00 11.41 C ATOM 940 O TRP A 57 8.918 4.641 -4.244 1.00 13.25 O ATOM 941 CB TRP A 57 7.491 6.834 -6.131 1.00 73.20 C ATOM 942 CG TRP A 57 6.034 6.801 -5.709 1.00 70.20 C ATOM 943 CD1 TRP A 57 4.930 6.998 -6.487 1.00 71.32 C ATOM 944 CD2 TRP A 57 5.549 6.569 -4.385 1.00 14.30 C ATOM 945 NE1 TRP A 57 3.789 6.899 -5.721 1.00 61.02 N ATOM 946 CE2 TRP A 57 4.148 6.632 -4.426 1.00 43.43 C ATOM 947 CE3 TRP A 57 6.176 6.312 -3.167 1.00 70.51 C ATOM 948 CZ2 TRP A 57 3.365 6.444 -3.288 1.00 3.20 C ATOM 949 CZ3 TRP A 57 5.407 6.124 -2.056 1.00 24.15 C ATOM 950 CH2 TRP A 57 4.016 6.194 -2.121 1.00 75.25 C ATOM 0 H TRP A 57 6.794 5.199 -7.940 1.00 1.11 H new ATOM 0 HA TRP A 57 9.221 5.654 -6.586 1.00 42.45 H new ATOM 0 HB2 TRP A 57 8.058 7.359 -5.362 1.00 73.20 H new ATOM 0 HB3 TRP A 57 7.570 7.424 -7.044 1.00 73.20 H new ATOM 0 HD1 TRP A 57 4.948 7.202 -7.547 1.00 71.32 H new ATOM 0 HE1 TRP A 57 2.834 7.007 -6.062 1.00 61.02 H new ATOM 0 HE3 TRP A 57 7.253 6.263 -3.104 1.00 70.51 H new ATOM 0 HZ2 TRP A 57 2.287 6.495 -3.332 1.00 3.20 H new ATOM 0 HZ3 TRP A 57 5.884 5.917 -1.109 1.00 24.15 H new ATOM 0 HH2 TRP A 57 3.440 6.046 -1.220 1.00 75.25 H new ATOM 961 N ILE A 58 7.077 3.669 -5.128 1.00 60.31 N ATOM 962 CA ILE A 58 6.832 2.753 -4.015 1.00 74.00 C ATOM 963 C ILE A 58 7.962 1.777 -3.850 1.00 32.42 C ATOM 964 O ILE A 58 8.557 1.675 -2.791 1.00 20.24 O ATOM 965 CB ILE A 58 5.526 1.930 -4.283 1.00 23.22 C ATOM 966 CG1 ILE A 58 4.282 2.749 -4.012 1.00 31.54 C ATOM 967 CG2 ILE A 58 5.497 0.626 -3.506 1.00 44.32 C ATOM 968 CD1 ILE A 58 4.073 3.029 -2.569 1.00 33.53 C ATOM 0 H ILE A 58 6.410 3.572 -5.893 1.00 60.31 H new ATOM 0 HA ILE A 58 6.737 3.356 -3.112 1.00 74.00 H new ATOM 0 HB ILE A 58 5.535 1.675 -5.343 1.00 23.22 H new ATOM 0 HG12 ILE A 58 4.350 3.693 -4.553 1.00 31.54 H new ATOM 0 HG13 ILE A 58 3.413 2.220 -4.403 1.00 31.54 H new ATOM 0 HG21 ILE A 58 4.572 0.092 -3.725 1.00 44.32 H new ATOM 0 HG22 ILE A 58 6.349 0.011 -3.796 1.00 44.32 H new ATOM 0 HG23 ILE A 58 5.549 0.838 -2.438 1.00 44.32 H new ATOM 0 HD11 ILE A 58 3.166 3.619 -2.441 1.00 33.53 H new ATOM 0 HD12 ILE A 58 3.974 2.089 -2.027 1.00 33.53 H new ATOM 0 HD13 ILE A 58 4.926 3.585 -2.179 1.00 33.53 H new ATOM 980 N GLN A 59 8.291 1.115 -4.909 1.00 4.33 N ATOM 981 CA GLN A 59 9.265 0.068 -4.860 1.00 72.55 C ATOM 982 C GLN A 59 10.659 0.643 -4.678 1.00 32.35 C ATOM 983 O GLN A 59 11.518 0.052 -4.060 1.00 33.44 O ATOM 984 CB GLN A 59 9.122 -0.817 -6.085 1.00 32.21 C ATOM 985 CG GLN A 59 9.369 -0.132 -7.415 1.00 61.41 C ATOM 986 CD GLN A 59 8.813 -0.932 -8.566 1.00 73.11 C ATOM 987 OE1 GLN A 59 8.455 -0.384 -9.608 1.00 13.31 O ATOM 988 NE2 GLN A 59 8.642 -2.212 -8.364 1.00 1.40 N ATOM 0 H GLN A 59 7.894 1.282 -5.834 1.00 4.33 H new ATOM 0 HA GLN A 59 9.093 -0.567 -3.991 1.00 72.55 H new ATOM 0 HB2 GLN A 59 9.816 -1.652 -5.992 1.00 32.21 H new ATOM 0 HB3 GLN A 59 8.116 -1.237 -6.093 1.00 32.21 H new ATOM 0 HG2 GLN A 59 8.912 0.857 -7.405 1.00 61.41 H new ATOM 0 HG3 GLN A 59 10.440 0.013 -7.556 1.00 61.41 H new ATOM 0 HE21 GLN A 59 8.950 -2.636 -7.489 1.00 1.40 H new ATOM 0 HE22 GLN A 59 8.200 -2.787 -9.081 1.00 1.40 H new ATOM 997 N GLU A 60 10.841 1.826 -5.178 1.00 5.32 N ATOM 998 CA GLU A 60 12.102 2.535 -5.075 1.00 74.53 C ATOM 999 C GLU A 60 12.364 3.011 -3.640 1.00 4.10 C ATOM 1000 O GLU A 60 13.506 3.283 -3.245 1.00 24.04 O ATOM 1001 CB GLU A 60 12.076 3.705 -6.038 1.00 72.41 C ATOM 1002 CG GLU A 60 13.262 4.625 -6.000 1.00 25.31 C ATOM 1003 CD GLU A 60 13.038 5.813 -6.871 1.00 22.21 C ATOM 1004 OE1 GLU A 60 12.387 6.776 -6.416 1.00 33.31 O ATOM 1005 OE2 GLU A 60 13.474 5.796 -8.035 1.00 42.21 O ATOM 0 H GLU A 60 10.116 2.342 -5.677 1.00 5.32 H new ATOM 0 HA GLU A 60 12.917 1.860 -5.335 1.00 74.53 H new ATOM 0 HB2 GLU A 60 11.980 3.313 -7.050 1.00 72.41 H new ATOM 0 HB3 GLU A 60 11.180 4.293 -5.838 1.00 72.41 H new ATOM 0 HG2 GLU A 60 13.444 4.949 -4.975 1.00 25.31 H new ATOM 0 HG3 GLU A 60 14.153 4.090 -6.328 1.00 25.31 H new ATOM 1012 N TYR A 61 11.337 3.072 -2.883 1.00 22.34 N ATOM 1013 CA TYR A 61 11.413 3.557 -1.554 1.00 3.31 C ATOM 1014 C TYR A 61 11.281 2.395 -0.608 1.00 14.43 C ATOM 1015 O TYR A 61 12.222 2.014 0.072 1.00 42.30 O ATOM 1016 CB TYR A 61 10.304 4.610 -1.369 1.00 72.34 C ATOM 1017 CG TYR A 61 10.110 5.193 0.013 1.00 65.45 C ATOM 1018 CD1 TYR A 61 11.143 5.268 0.938 1.00 72.55 C ATOM 1019 CD2 TYR A 61 8.870 5.696 0.370 1.00 21.33 C ATOM 1020 CE1 TYR A 61 10.934 5.827 2.190 1.00 63.11 C ATOM 1021 CE2 TYR A 61 8.647 6.249 1.602 1.00 61.21 C ATOM 1022 CZ TYR A 61 9.678 6.316 2.517 1.00 71.34 C ATOM 1023 OH TYR A 61 9.453 6.878 3.757 1.00 43.20 O ATOM 0 H TYR A 61 10.402 2.782 -3.171 1.00 22.34 H new ATOM 0 HA TYR A 61 12.369 4.036 -1.344 1.00 3.31 H new ATOM 0 HB2 TYR A 61 10.506 5.433 -2.055 1.00 72.34 H new ATOM 0 HB3 TYR A 61 9.360 4.161 -1.679 1.00 72.34 H new ATOM 0 HD1 TYR A 61 12.120 4.887 0.680 1.00 72.55 H new ATOM 0 HD2 TYR A 61 8.059 5.651 -0.341 1.00 21.33 H new ATOM 0 HE1 TYR A 61 11.742 5.881 2.904 1.00 63.11 H new ATOM 0 HE2 TYR A 61 7.669 6.631 1.857 1.00 61.21 H new ATOM 0 HH TYR A 61 8.611 7.379 3.741 1.00 43.20 H new ATOM 1033 N LEU A 62 10.163 1.794 -0.641 1.00 44.32 N ATOM 1034 CA LEU A 62 9.851 0.709 0.240 1.00 41.12 C ATOM 1035 C LEU A 62 10.612 -0.554 -0.083 1.00 14.41 C ATOM 1036 O LEU A 62 10.964 -1.297 0.810 1.00 54.13 O ATOM 1037 CB LEU A 62 8.359 0.425 0.247 1.00 72.14 C ATOM 1038 CG LEU A 62 7.422 1.454 0.905 1.00 23.21 C ATOM 1039 CD1 LEU A 62 7.831 1.764 2.337 1.00 3.33 C ATOM 1040 CD2 LEU A 62 7.307 2.709 0.072 1.00 21.25 C ATOM 0 H LEU A 62 9.412 2.034 -1.288 1.00 44.32 H new ATOM 0 HA LEU A 62 10.165 1.030 1.233 1.00 41.12 H new ATOM 0 HB2 LEU A 62 8.040 0.299 -0.788 1.00 72.14 H new ATOM 0 HB3 LEU A 62 8.205 -0.531 0.747 1.00 72.14 H new ATOM 0 HG LEU A 62 6.431 1.001 0.951 1.00 23.21 H new ATOM 0 HD11 LEU A 62 7.142 2.494 2.762 1.00 3.33 H new ATOM 0 HD12 LEU A 62 7.802 0.850 2.930 1.00 3.33 H new ATOM 0 HD13 LEU A 62 8.842 2.170 2.347 1.00 3.33 H new ATOM 0 HD21 LEU A 62 6.638 3.414 0.566 1.00 21.25 H new ATOM 0 HD22 LEU A 62 8.292 3.162 -0.041 1.00 21.25 H new ATOM 0 HD23 LEU A 62 6.908 2.458 -0.911 1.00 21.25 H new ATOM 1052 N GLU A 63 10.936 -0.774 -1.327 1.00 10.01 N ATOM 1053 CA GLU A 63 11.537 -2.048 -1.674 1.00 42.21 C ATOM 1054 C GLU A 63 13.023 -1.929 -1.824 1.00 71.05 C ATOM 1055 O GLU A 63 13.762 -2.893 -1.627 1.00 13.22 O ATOM 1056 CB GLU A 63 10.886 -2.696 -2.907 1.00 65.04 C ATOM 1057 CG GLU A 63 9.436 -3.146 -2.699 1.00 31.52 C ATOM 1058 CD GLU A 63 9.302 -4.287 -1.700 1.00 64.13 C ATOM 1059 OE1 GLU A 63 9.461 -5.457 -2.115 1.00 62.10 O ATOM 1060 OE2 GLU A 63 9.037 -4.037 -0.506 1.00 50.14 O ATOM 0 H GLU A 63 10.804 -0.120 -2.098 1.00 10.01 H new ATOM 0 HA GLU A 63 11.343 -2.723 -0.840 1.00 42.21 H new ATOM 0 HB2 GLU A 63 10.918 -1.986 -3.734 1.00 65.04 H new ATOM 0 HB3 GLU A 63 11.481 -3.559 -3.205 1.00 65.04 H new ATOM 0 HG2 GLU A 63 8.845 -2.298 -2.354 1.00 31.52 H new ATOM 0 HG3 GLU A 63 9.018 -3.458 -3.656 1.00 31.52 H new ATOM 1067 N LYS A 64 13.478 -0.759 -2.144 1.00 0.22 N ATOM 1068 CA LYS A 64 14.877 -0.593 -2.352 1.00 51.42 C ATOM 1069 C LYS A 64 15.537 -0.046 -1.098 1.00 20.24 C ATOM 1070 O LYS A 64 16.713 -0.265 -0.871 1.00 64.14 O ATOM 1071 CB LYS A 64 15.157 0.291 -3.576 1.00 33.31 C ATOM 1072 CG LYS A 64 16.608 0.299 -4.044 1.00 51.32 C ATOM 1073 CD LYS A 64 17.010 -1.075 -4.565 1.00 53.31 C ATOM 1074 CE LYS A 64 18.448 -1.113 -5.048 1.00 2.40 C ATOM 1075 NZ LYS A 64 18.795 -2.434 -5.616 1.00 52.13 N ATOM 0 H LYS A 64 12.911 0.080 -2.265 1.00 0.22 H new ATOM 0 HA LYS A 64 15.313 -1.570 -2.560 1.00 51.42 H new ATOM 0 HB2 LYS A 64 14.527 -0.044 -4.400 1.00 33.31 H new ATOM 0 HB3 LYS A 64 14.860 1.314 -3.343 1.00 33.31 H new ATOM 0 HG2 LYS A 64 16.739 1.044 -4.829 1.00 51.32 H new ATOM 0 HG3 LYS A 64 17.260 0.587 -3.219 1.00 51.32 H new ATOM 0 HD2 LYS A 64 16.875 -1.814 -3.775 1.00 53.31 H new ATOM 0 HD3 LYS A 64 16.347 -1.359 -5.383 1.00 53.31 H new ATOM 0 HE2 LYS A 64 18.600 -0.340 -5.802 1.00 2.40 H new ATOM 0 HE3 LYS A 64 19.118 -0.885 -4.219 1.00 2.40 H new ATOM 0 HZ1 LYS A 64 19.784 -2.425 -5.936 1.00 52.13 H new ATOM 0 HZ2 LYS A 64 18.673 -3.167 -4.889 1.00 52.13 H new ATOM 0 HZ3 LYS A 64 18.172 -2.640 -6.423 1.00 52.13 H new ATOM 1089 N ALA A 65 14.784 0.665 -0.288 1.00 11.04 N ATOM 1090 CA ALA A 65 15.357 1.209 0.935 1.00 22.14 C ATOM 1091 C ALA A 65 14.925 0.416 2.162 1.00 2.51 C ATOM 1092 O ALA A 65 15.703 0.208 3.080 1.00 65.52 O ATOM 1093 CB ALA A 65 15.040 2.690 1.093 1.00 22.22 C ATOM 0 H ALA A 65 13.799 0.879 -0.442 1.00 11.04 H new ATOM 0 HA ALA A 65 16.439 1.113 0.850 1.00 22.14 H new ATOM 0 HB1 ALA A 65 15.484 3.061 2.017 1.00 22.22 H new ATOM 0 HB2 ALA A 65 15.449 3.242 0.247 1.00 22.22 H new ATOM 0 HB3 ALA A 65 13.959 2.829 1.129 1.00 22.22 H new ATOM 1099 N LEU A 66 13.685 -0.013 2.186 1.00 20.11 N ATOM 1100 CA LEU A 66 13.184 -0.781 3.326 1.00 62.42 C ATOM 1101 C LEU A 66 13.339 -2.276 3.166 1.00 55.52 C ATOM 1102 O LEU A 66 13.691 -2.967 4.116 1.00 21.34 O ATOM 1103 CB LEU A 66 11.729 -0.429 3.696 1.00 62.30 C ATOM 1104 CG LEU A 66 11.482 0.931 4.382 1.00 62.24 C ATOM 1105 CD1 LEU A 66 12.250 1.018 5.696 1.00 31.53 C ATOM 1106 CD2 LEU A 66 11.822 2.109 3.470 1.00 4.04 C ATOM 0 H LEU A 66 13.004 0.148 1.444 1.00 20.11 H new ATOM 0 HA LEU A 66 13.824 -0.478 4.154 1.00 62.42 H new ATOM 0 HB2 LEU A 66 11.132 -0.460 2.784 1.00 62.30 H new ATOM 0 HB3 LEU A 66 11.349 -1.212 4.353 1.00 62.30 H new ATOM 0 HG LEU A 66 10.416 0.995 4.598 1.00 62.24 H new ATOM 0 HD11 LEU A 66 12.062 1.984 6.164 1.00 31.53 H new ATOM 0 HD12 LEU A 66 11.921 0.222 6.363 1.00 31.53 H new ATOM 0 HD13 LEU A 66 13.317 0.910 5.502 1.00 31.53 H new ATOM 0 HD21 LEU A 66 11.632 3.044 3.997 1.00 4.04 H new ATOM 0 HD22 LEU A 66 12.874 2.059 3.188 1.00 4.04 H new ATOM 0 HD23 LEU A 66 11.203 2.066 2.574 1.00 4.04 H new ATOM 1118 N ASN A 67 13.107 -2.775 1.978 1.00 54.43 N ATOM 1119 CA ASN A 67 13.085 -4.218 1.766 1.00 33.02 C ATOM 1120 C ASN A 67 14.490 -4.803 1.690 1.00 73.50 C ATOM 1121 O ASN A 67 14.676 -6.009 1.865 1.00 12.42 O ATOM 1122 CB ASN A 67 12.292 -4.554 0.513 1.00 44.53 C ATOM 1123 CG ASN A 67 11.989 -6.018 0.374 1.00 43.01 C ATOM 1124 OD1 ASN A 67 12.766 -6.786 -0.196 1.00 34.44 O ATOM 1125 ND2 ASN A 67 10.854 -6.408 0.860 1.00 41.34 N ATOM 0 H ASN A 67 12.931 -2.217 1.143 1.00 54.43 H new ATOM 0 HA ASN A 67 12.594 -4.672 2.627 1.00 33.02 H new ATOM 0 HB2 ASN A 67 11.356 -3.996 0.524 1.00 44.53 H new ATOM 0 HB3 ASN A 67 12.851 -4.221 -0.362 1.00 44.53 H new ATOM 0 HD21 ASN A 67 10.573 -7.385 0.778 1.00 41.34 H new ATOM 0 HD22 ASN A 67 10.241 -5.738 1.324 1.00 41.34 H new ATOM 1132 N LYS A 68 15.472 -3.949 1.401 1.00 1.31 N ATOM 1133 CA LYS A 68 16.876 -4.353 1.371 1.00 44.15 C ATOM 1134 C LYS A 68 17.287 -5.033 2.691 1.00 1.40 C ATOM 1135 O LYS A 68 17.445 -4.343 3.717 1.00 37.65 O ATOM 1136 CB LYS A 68 17.806 -3.166 1.022 1.00 42.44 C ATOM 1137 CG LYS A 68 17.710 -1.972 1.955 1.00 34.24 C ATOM 1138 CD LYS A 68 18.692 -0.883 1.574 1.00 23.53 C ATOM 1139 CE LYS A 68 20.140 -1.303 1.781 1.00 74.41 C ATOM 1140 NZ LYS A 68 21.080 -0.248 1.349 1.00 2.41 N ATOM 1141 OXT LYS A 68 17.444 -6.267 2.699 1.00 37.65 O ATOM 0 H LYS A 68 15.318 -2.965 1.183 1.00 1.31 H new ATOM 0 HA LYS A 68 16.990 -5.089 0.575 1.00 44.15 H new ATOM 0 HB2 LYS A 68 18.836 -3.522 1.018 1.00 42.44 H new ATOM 0 HB3 LYS A 68 17.580 -2.834 0.009 1.00 42.44 H new ATOM 0 HG2 LYS A 68 16.696 -1.572 1.931 1.00 34.24 H new ATOM 0 HG3 LYS A 68 17.902 -2.294 2.979 1.00 34.24 H new ATOM 0 HD2 LYS A 68 18.542 -0.613 0.529 1.00 23.53 H new ATOM 0 HD3 LYS A 68 18.488 0.009 2.166 1.00 23.53 H new ATOM 0 HE2 LYS A 68 20.306 -1.530 2.834 1.00 74.41 H new ATOM 0 HE3 LYS A 68 20.337 -2.218 1.222 1.00 74.41 H new ATOM 0 HZ1 LYS A 68 22.057 -0.569 1.505 1.00 2.41 H new ATOM 0 HZ2 LYS A 68 20.938 -0.049 0.338 1.00 2.41 H new ATOM 0 HZ3 LYS A 68 20.908 0.617 1.900 1.00 2.41 H new