USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=7 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+ -128:sc= 0.426 (180deg=0) USER MOD Set 1.2: A 46 ASN : amide:sc= 0.00257 K(o=0.43,f=-2.2) USER MOD Set 2.1: A 31 THR OG1 : rot -87:sc= -2.69! USER MOD Set 2.2: A 33 ASN : amide:sc= -0.305 K(o=-4.7,f=-2.5) USER MOD Set 2.3: A 34 CYS SG : rot -160:sc= -0.346 USER MOD Set 2.4: A 37 GLN : amide:sc= -1.38 K(o=-4.7,f=-2.5!) USER MOD Set 3.1: A 16 SER OG : rot 180:sc= 0.0055 USER MOD Set 3.2: A 17 HIS : no HD1:sc= -0.0368 X(o=-0.031,f=0.0055) USER MOD Single : A 22 ASN : amide:sc= -0.685 K(o=-0.69,f=-2.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -1.59 K(o=-1.6,f=-0.026) USER MOD Single : A 43 LYS NZ :NH3+ 168:sc= 0.142 (180deg=0.103) USER MOD Single : A 44 ASN : amide:sc= -0.0121 K(o=-0.012,f=-1.7!) USER MOD Single : A 45 ASN : amide:sc= -1.29 K(o=-1.3,f=-2.9!) USER MOD Single : A 48 GLN : amide:sc= -0.0431 K(o=-0.043,f=-0.91) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -168:sc= -0.0425 (180deg=-0.225) USER MOD Single : A 59 GLN : amide:sc= -1.77! K(o=-1.8!,f=-0.066) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.893 -6.524 1.507 1.00 1.45 N ATOM 166 CA CYS A 11 -6.099 -5.473 0.556 1.00 64.33 C ATOM 167 C CYS A 11 -6.726 -6.016 -0.691 1.00 43.51 C ATOM 168 O CYS A 11 -6.061 -6.650 -1.523 1.00 35.34 O ATOM 169 CB CYS A 11 -4.823 -4.695 0.235 1.00 14.25 C ATOM 170 SG CYS A 11 -4.228 -3.642 1.597 1.00 41.40 S ATOM 0 HA CYS A 11 -6.781 -4.758 1.017 1.00 64.33 H new ATOM 0 HB2 CYS A 11 -4.038 -5.402 -0.033 1.00 14.25 H new ATOM 0 HB3 CYS A 11 -5.002 -4.071 -0.640 1.00 14.25 H new ATOM 175 N ARG A 12 -8.010 -5.826 -0.800 1.00 13.42 N ATOM 176 CA ARG A 12 -8.727 -6.256 -1.958 1.00 73.43 C ATOM 177 C ARG A 12 -8.704 -5.115 -2.965 1.00 11.42 C ATOM 178 O ARG A 12 -8.804 -5.316 -4.178 1.00 23.30 O ATOM 179 CB ARG A 12 -10.156 -6.612 -1.575 1.00 63.52 C ATOM 180 CG ARG A 12 -10.936 -7.291 -2.676 1.00 4.50 C ATOM 181 CD ARG A 12 -12.351 -7.588 -2.235 1.00 2.23 C ATOM 182 NE ARG A 12 -13.141 -6.381 -1.979 1.00 1.13 N ATOM 183 CZ ARG A 12 -14.165 -6.317 -1.115 1.00 23.23 C ATOM 184 NH1 ARG A 12 -14.454 -7.363 -0.339 1.00 62.45 N ATOM 185 NH2 ARG A 12 -14.895 -5.219 -1.026 1.00 14.22 N ATOM 0 H ARG A 12 -8.584 -5.370 -0.090 1.00 13.42 H new ATOM 0 HA ARG A 12 -8.268 -7.144 -2.394 1.00 73.43 H new ATOM 0 HB2 ARG A 12 -10.135 -7.265 -0.702 1.00 63.52 H new ATOM 0 HB3 ARG A 12 -10.680 -5.703 -1.280 1.00 63.52 H new ATOM 0 HG2 ARG A 12 -10.953 -6.654 -3.560 1.00 4.50 H new ATOM 0 HG3 ARG A 12 -10.438 -8.218 -2.961 1.00 4.50 H new ATOM 0 HD2 ARG A 12 -12.847 -8.183 -3.002 1.00 2.23 H new ATOM 0 HD3 ARG A 12 -12.323 -8.195 -1.330 1.00 2.23 H new ATOM 0 HE ARG A 12 -12.896 -5.534 -2.491 1.00 1.13 H new ATOM 0 HH11 ARG A 12 -13.896 -8.214 -0.402 1.00 62.45 H new ATOM 0 HH12 ARG A 12 -15.233 -7.311 0.317 1.00 62.45 H new ATOM 0 HH21 ARG A 12 -14.681 -4.415 -1.616 1.00 14.22 H new ATOM 0 HH22 ARG A 12 -15.673 -5.176 -0.367 1.00 14.22 H new ATOM 199 N PHE A 13 -8.535 -3.921 -2.439 1.00 45.21 N ATOM 200 CA PHE A 13 -8.446 -2.724 -3.224 1.00 65.00 C ATOM 201 C PHE A 13 -7.001 -2.301 -3.318 1.00 72.24 C ATOM 202 O PHE A 13 -6.190 -2.642 -2.462 1.00 61.21 O ATOM 203 CB PHE A 13 -9.243 -1.573 -2.580 1.00 31.22 C ATOM 204 CG PHE A 13 -10.722 -1.790 -2.458 1.00 55.13 C ATOM 205 CD1 PHE A 13 -11.254 -2.491 -1.387 1.00 54.30 C ATOM 206 CD2 PHE A 13 -11.585 -1.274 -3.406 1.00 63.23 C ATOM 207 CE1 PHE A 13 -12.612 -2.669 -1.268 1.00 24.45 C ATOM 208 CE2 PHE A 13 -12.944 -1.450 -3.294 1.00 4.12 C ATOM 209 CZ PHE A 13 -13.460 -2.151 -2.222 1.00 62.10 C ATOM 0 H PHE A 13 -8.455 -3.760 -1.435 1.00 45.21 H new ATOM 0 HA PHE A 13 -8.860 -2.934 -4.210 1.00 65.00 H new ATOM 0 HB2 PHE A 13 -8.839 -1.389 -1.585 1.00 31.22 H new ATOM 0 HB3 PHE A 13 -9.075 -0.668 -3.165 1.00 31.22 H new ATOM 0 HD1 PHE A 13 -10.594 -2.902 -0.637 1.00 54.30 H new ATOM 0 HD2 PHE A 13 -11.187 -0.725 -4.246 1.00 63.23 H new ATOM 0 HE1 PHE A 13 -13.014 -3.215 -0.427 1.00 24.45 H new ATOM 0 HE2 PHE A 13 -13.606 -1.041 -4.043 1.00 4.12 H new ATOM 0 HZ PHE A 13 -14.527 -2.293 -2.132 1.00 62.10 H new ATOM 219 N PHE A 14 -6.697 -1.582 -4.357 1.00 3.00 N ATOM 220 CA PHE A 14 -5.402 -1.014 -4.599 1.00 44.34 C ATOM 221 C PHE A 14 -5.570 0.297 -5.312 1.00 54.25 C ATOM 222 O PHE A 14 -6.394 0.411 -6.227 1.00 51.43 O ATOM 223 CB PHE A 14 -4.495 -1.939 -5.425 1.00 45.44 C ATOM 224 CG PHE A 14 -4.010 -3.153 -4.695 1.00 14.32 C ATOM 225 CD1 PHE A 14 -3.123 -3.013 -3.651 1.00 34.41 C ATOM 226 CD2 PHE A 14 -4.424 -4.426 -5.050 1.00 11.33 C ATOM 227 CE1 PHE A 14 -2.653 -4.102 -2.969 1.00 61.31 C ATOM 228 CE2 PHE A 14 -3.951 -5.531 -4.365 1.00 31.13 C ATOM 229 CZ PHE A 14 -3.061 -5.367 -3.324 1.00 53.42 C ATOM 0 H PHE A 14 -7.372 -1.366 -5.090 1.00 3.00 H new ATOM 0 HA PHE A 14 -4.917 -0.871 -3.634 1.00 44.34 H new ATOM 0 HB2 PHE A 14 -5.038 -2.259 -6.314 1.00 45.44 H new ATOM 0 HB3 PHE A 14 -3.632 -1.368 -5.767 1.00 45.44 H new ATOM 0 HD1 PHE A 14 -2.792 -2.025 -3.365 1.00 34.41 H new ATOM 0 HD2 PHE A 14 -5.120 -4.557 -5.866 1.00 11.33 H new ATOM 0 HE1 PHE A 14 -1.961 -3.968 -2.151 1.00 61.31 H new ATOM 0 HE2 PHE A 14 -4.278 -6.521 -4.645 1.00 31.13 H new ATOM 0 HZ PHE A 14 -2.686 -6.228 -2.790 1.00 53.42 H new ATOM 239 N GLU A 15 -4.862 1.280 -4.864 1.00 42.10 N ATOM 240 CA GLU A 15 -4.868 2.561 -5.477 1.00 21.40 C ATOM 241 C GLU A 15 -3.479 2.840 -6.033 1.00 54.33 C ATOM 242 O GLU A 15 -2.471 2.653 -5.339 1.00 31.31 O ATOM 243 CB GLU A 15 -5.284 3.644 -4.462 1.00 11.24 C ATOM 244 CG GLU A 15 -5.413 5.031 -5.076 1.00 61.43 C ATOM 245 CD GLU A 15 -5.812 6.092 -4.086 1.00 14.20 C ATOM 246 OE1 GLU A 15 -7.024 6.234 -3.796 1.00 2.02 O ATOM 247 OE2 GLU A 15 -4.932 6.826 -3.615 1.00 55.24 O ATOM 0 H GLU A 15 -4.254 1.212 -4.048 1.00 42.10 H new ATOM 0 HA GLU A 15 -5.594 2.579 -6.290 1.00 21.40 H new ATOM 0 HB2 GLU A 15 -6.237 3.364 -4.013 1.00 11.24 H new ATOM 0 HB3 GLU A 15 -4.550 3.678 -3.657 1.00 11.24 H new ATOM 0 HG2 GLU A 15 -4.462 5.308 -5.530 1.00 61.43 H new ATOM 0 HG3 GLU A 15 -6.151 4.997 -5.878 1.00 61.43 H new ATOM 254 N SER A 16 -3.421 3.237 -7.267 1.00 2.41 N ATOM 255 CA SER A 16 -2.176 3.562 -7.910 1.00 32.53 C ATOM 256 C SER A 16 -1.982 5.078 -7.973 1.00 61.11 C ATOM 257 O SER A 16 -0.898 5.578 -8.275 1.00 23.14 O ATOM 258 CB SER A 16 -2.159 2.939 -9.303 1.00 14.21 C ATOM 259 OG SER A 16 -3.351 3.267 -10.013 1.00 24.33 O ATOM 0 H SER A 16 -4.240 3.347 -7.865 1.00 2.41 H new ATOM 0 HA SER A 16 -1.346 3.155 -7.332 1.00 32.53 H new ATOM 0 HB2 SER A 16 -1.290 3.295 -9.856 1.00 14.21 H new ATOM 0 HB3 SER A 16 -2.064 1.856 -9.222 1.00 14.21 H new ATOM 0 HG SER A 16 -3.323 2.861 -10.905 1.00 24.33 H new ATOM 265 N HIS A 17 -3.036 5.804 -7.643 1.00 3.44 N ATOM 266 CA HIS A 17 -3.033 7.268 -7.695 1.00 31.41 C ATOM 267 C HIS A 17 -2.509 7.886 -6.407 1.00 51.12 C ATOM 268 O HIS A 17 -2.665 9.089 -6.175 1.00 23.22 O ATOM 269 CB HIS A 17 -4.438 7.812 -8.022 1.00 63.11 C ATOM 270 CG HIS A 17 -4.917 7.495 -9.414 1.00 2.34 C ATOM 271 ND1 HIS A 17 -6.067 8.016 -9.950 1.00 33.05 N ATOM 272 CD2 HIS A 17 -4.383 6.712 -10.380 1.00 61.52 C ATOM 273 CE1 HIS A 17 -6.220 7.571 -11.175 1.00 72.23 C ATOM 274 NE2 HIS A 17 -5.209 6.782 -11.458 1.00 33.42 N ATOM 0 H HIS A 17 -3.920 5.402 -7.331 1.00 3.44 H new ATOM 0 HA HIS A 17 -2.352 7.556 -8.496 1.00 31.41 H new ATOM 0 HB2 HIS A 17 -5.149 7.404 -7.304 1.00 63.11 H new ATOM 0 HB3 HIS A 17 -4.436 8.894 -7.889 1.00 63.11 H new ATOM 0 HD2 HIS A 17 -3.471 6.138 -10.308 1.00 61.52 H new ATOM 0 HE1 HIS A 17 -7.038 7.812 -11.838 1.00 72.23 H new ATOM 0 HE2 HIS A 17 -5.066 6.299 -12.345 1.00 33.42 H new ATOM 283 N VAL A 18 -1.880 7.082 -5.588 1.00 12.50 N ATOM 284 CA VAL A 18 -1.297 7.543 -4.358 1.00 43.24 C ATOM 285 C VAL A 18 -0.062 8.413 -4.660 1.00 2.20 C ATOM 286 O VAL A 18 0.816 8.020 -5.440 1.00 25.42 O ATOM 287 CB VAL A 18 -0.876 6.346 -3.472 1.00 44.30 C ATOM 288 CG1 VAL A 18 -0.321 6.821 -2.156 1.00 24.23 C ATOM 289 CG2 VAL A 18 -2.044 5.403 -3.246 1.00 32.11 C ATOM 0 H VAL A 18 -1.758 6.084 -5.759 1.00 12.50 H new ATOM 0 HA VAL A 18 -2.042 8.133 -3.824 1.00 43.24 H new ATOM 0 HB VAL A 18 -0.092 5.801 -3.997 1.00 44.30 H new ATOM 0 HG11 VAL A 18 -0.032 5.961 -1.551 1.00 24.23 H new ATOM 0 HG12 VAL A 18 0.552 7.449 -2.335 1.00 24.23 H new ATOM 0 HG13 VAL A 18 -1.080 7.398 -1.628 1.00 24.23 H new ATOM 0 HG21 VAL A 18 -1.723 4.570 -2.621 1.00 32.11 H new ATOM 0 HG22 VAL A 18 -2.853 5.939 -2.750 1.00 32.11 H new ATOM 0 HG23 VAL A 18 -2.395 5.022 -4.205 1.00 32.11 H new ATOM 299 N ALA A 19 -0.018 9.587 -4.078 1.00 73.40 N ATOM 300 CA ALA A 19 1.097 10.492 -4.258 1.00 63.51 C ATOM 301 C ALA A 19 1.968 10.467 -3.021 1.00 32.21 C ATOM 302 O ALA A 19 1.480 10.706 -1.927 1.00 54.31 O ATOM 303 CB ALA A 19 0.593 11.900 -4.513 1.00 54.30 C ATOM 0 H ALA A 19 -0.752 9.944 -3.466 1.00 73.40 H new ATOM 0 HA ALA A 19 1.684 10.173 -5.120 1.00 63.51 H new ATOM 0 HB1 ALA A 19 1.441 12.571 -4.647 1.00 54.30 H new ATOM 0 HB2 ALA A 19 -0.022 11.909 -5.413 1.00 54.30 H new ATOM 0 HB3 ALA A 19 -0.003 12.233 -3.663 1.00 54.30 H new ATOM 309 N ARG A 20 3.254 10.205 -3.200 1.00 61.32 N ATOM 310 CA ARG A 20 4.206 10.097 -2.085 1.00 34.45 C ATOM 311 C ARG A 20 4.307 11.398 -1.271 1.00 52.12 C ATOM 312 O ARG A 20 4.556 11.369 -0.062 1.00 1.41 O ATOM 313 CB ARG A 20 5.572 9.650 -2.604 1.00 61.44 C ATOM 314 CG ARG A 20 6.690 9.597 -1.574 1.00 22.25 C ATOM 315 CD ARG A 20 7.967 9.082 -2.223 1.00 73.14 C ATOM 316 NE ARG A 20 9.124 9.113 -1.335 1.00 62.33 N ATOM 317 CZ ARG A 20 10.352 8.672 -1.676 1.00 51.15 C ATOM 318 NH1 ARG A 20 10.580 8.160 -2.892 1.00 14.35 N ATOM 319 NH2 ARG A 20 11.342 8.740 -0.809 1.00 73.14 N ATOM 0 H ARG A 20 3.675 10.060 -4.118 1.00 61.32 H new ATOM 0 HA ARG A 20 3.829 9.340 -1.398 1.00 34.45 H new ATOM 0 HB2 ARG A 20 5.465 8.660 -3.046 1.00 61.44 H new ATOM 0 HB3 ARG A 20 5.874 10.325 -3.405 1.00 61.44 H new ATOM 0 HG2 ARG A 20 6.859 10.589 -1.156 1.00 22.25 H new ATOM 0 HG3 ARG A 20 6.404 8.947 -0.747 1.00 22.25 H new ATOM 0 HD2 ARG A 20 7.806 8.058 -2.561 1.00 73.14 H new ATOM 0 HD3 ARG A 20 8.182 9.680 -3.108 1.00 73.14 H new ATOM 0 HE ARG A 20 8.996 9.492 -0.397 1.00 62.33 H new ATOM 0 HH11 ARG A 20 9.821 8.101 -3.571 1.00 14.35 H new ATOM 0 HH12 ARG A 20 11.513 7.829 -3.139 1.00 14.35 H new ATOM 0 HH21 ARG A 20 11.180 9.126 0.121 1.00 73.14 H new ATOM 0 HH22 ARG A 20 12.270 8.406 -1.068 1.00 73.14 H new ATOM 333 N ALA A 21 4.083 12.519 -1.924 1.00 43.45 N ATOM 334 CA ALA A 21 4.109 13.818 -1.260 1.00 5.44 C ATOM 335 C ALA A 21 2.900 13.981 -0.334 1.00 12.53 C ATOM 336 O ALA A 21 2.892 14.818 0.577 1.00 22.13 O ATOM 337 CB ALA A 21 4.142 14.937 -2.293 1.00 0.43 C ATOM 0 H ALA A 21 3.879 12.563 -2.922 1.00 43.45 H new ATOM 0 HA ALA A 21 5.012 13.875 -0.652 1.00 5.44 H new ATOM 0 HB1 ALA A 21 4.161 15.901 -1.785 1.00 0.43 H new ATOM 0 HB2 ALA A 21 5.034 14.835 -2.911 1.00 0.43 H new ATOM 0 HB3 ALA A 21 3.255 14.877 -2.923 1.00 0.43 H new ATOM 343 N ASN A 22 1.891 13.165 -0.563 1.00 2.43 N ATOM 344 CA ASN A 22 0.664 13.211 0.214 1.00 43.04 C ATOM 345 C ASN A 22 0.638 12.047 1.219 1.00 23.43 C ATOM 346 O ASN A 22 -0.243 11.963 2.071 1.00 24.23 O ATOM 347 CB ASN A 22 -0.549 13.139 -0.737 1.00 23.14 C ATOM 348 CG ASN A 22 -1.908 13.297 -0.057 1.00 52.12 C ATOM 349 OD1 ASN A 22 -2.890 12.714 -0.497 1.00 11.44 O ATOM 350 ND2 ASN A 22 -1.993 14.113 0.975 1.00 5.55 N ATOM 0 H ASN A 22 1.896 12.451 -1.292 1.00 2.43 H new ATOM 0 HA ASN A 22 0.618 14.147 0.771 1.00 43.04 H new ATOM 0 HB2 ASN A 22 -0.445 13.916 -1.495 1.00 23.14 H new ATOM 0 HB3 ASN A 22 -0.528 12.181 -1.257 1.00 23.14 H new ATOM 0 HD21 ASN A 22 -2.893 14.271 1.427 1.00 5.55 H new ATOM 0 HD22 ASN A 22 -1.158 14.586 1.321 1.00 5.55 H new ATOM 357 N VAL A 23 1.620 11.166 1.118 1.00 44.53 N ATOM 358 CA VAL A 23 1.707 10.013 2.004 1.00 24.15 C ATOM 359 C VAL A 23 2.403 10.390 3.312 1.00 52.50 C ATOM 360 O VAL A 23 3.521 10.909 3.304 1.00 73.24 O ATOM 361 CB VAL A 23 2.452 8.810 1.340 1.00 62.21 C ATOM 362 CG1 VAL A 23 2.511 7.627 2.287 1.00 30.45 C ATOM 363 CG2 VAL A 23 1.764 8.396 0.062 1.00 32.21 C ATOM 0 H VAL A 23 2.371 11.226 0.430 1.00 44.53 H new ATOM 0 HA VAL A 23 0.684 9.698 2.212 1.00 24.15 H new ATOM 0 HB VAL A 23 3.467 9.133 1.110 1.00 62.21 H new ATOM 0 HG11 VAL A 23 3.034 6.801 1.805 1.00 30.45 H new ATOM 0 HG12 VAL A 23 3.043 7.913 3.194 1.00 30.45 H new ATOM 0 HG13 VAL A 23 1.498 7.315 2.544 1.00 30.45 H new ATOM 0 HG21 VAL A 23 2.299 7.557 -0.384 1.00 32.21 H new ATOM 0 HG22 VAL A 23 0.739 8.098 0.281 1.00 32.21 H new ATOM 0 HG23 VAL A 23 1.757 9.234 -0.635 1.00 32.21 H new ATOM 373 N LYS A 24 1.729 10.131 4.411 1.00 71.30 N ATOM 374 CA LYS A 24 2.229 10.406 5.744 1.00 50.14 C ATOM 375 C LYS A 24 3.303 9.394 6.056 1.00 63.03 C ATOM 376 O LYS A 24 4.453 9.732 6.356 1.00 54.33 O ATOM 377 CB LYS A 24 1.052 10.253 6.719 1.00 71.25 C ATOM 378 CG LYS A 24 1.295 10.596 8.107 1.00 71.35 C ATOM 379 CD LYS A 24 -0.025 10.545 8.825 1.00 24.53 C ATOM 380 CE LYS A 24 0.129 11.049 10.184 1.00 33.00 C ATOM 381 NZ LYS A 24 -1.127 10.953 10.974 1.00 24.35 N ATOM 0 H LYS A 24 0.798 9.714 4.405 1.00 71.30 H new ATOM 0 HA LYS A 24 2.646 11.410 5.825 1.00 50.14 H new ATOM 0 HB2 LYS A 24 0.230 10.871 6.357 1.00 71.25 H new ATOM 0 HB3 LYS A 24 0.713 9.218 6.681 1.00 71.25 H new ATOM 0 HG2 LYS A 24 2.002 9.899 8.556 1.00 71.35 H new ATOM 0 HG3 LYS A 24 1.735 11.590 8.184 1.00 71.35 H new ATOM 0 HD2 LYS A 24 -0.764 11.141 8.289 1.00 24.53 H new ATOM 0 HD3 LYS A 24 -0.397 9.521 8.848 1.00 24.53 H new ATOM 0 HE2 LYS A 24 0.915 10.488 10.689 1.00 33.00 H new ATOM 0 HE3 LYS A 24 0.453 12.089 10.148 1.00 33.00 H new ATOM 0 HZ1 LYS A 24 -1.343 11.879 11.396 1.00 24.35 H new ATOM 0 HZ2 LYS A 24 -1.908 10.666 10.351 1.00 24.35 H new ATOM 0 HZ3 LYS A 24 -1.009 10.248 11.729 1.00 24.35 H new ATOM 395 N ARG A 25 2.914 8.162 5.947 1.00 15.50 N ATOM 396 CA ARG A 25 3.770 7.030 6.148 1.00 11.42 C ATOM 397 C ARG A 25 3.115 5.855 5.458 1.00 1.41 C ATOM 398 O ARG A 25 1.878 5.846 5.296 1.00 54.41 O ATOM 399 CB ARG A 25 3.936 6.740 7.647 1.00 31.52 C ATOM 400 CG ARG A 25 4.861 5.568 7.943 1.00 53.43 C ATOM 401 CD ARG A 25 4.950 5.260 9.423 1.00 24.22 C ATOM 402 NE ARG A 25 5.791 4.081 9.659 1.00 22.22 N ATOM 403 CZ ARG A 25 5.976 3.482 10.835 1.00 23.42 C ATOM 404 NH1 ARG A 25 5.440 3.988 11.942 1.00 32.15 N ATOM 405 NH2 ARG A 25 6.715 2.382 10.905 1.00 41.24 N ATOM 0 H ARG A 25 1.956 7.905 5.707 1.00 15.50 H new ATOM 0 HA ARG A 25 4.763 7.220 5.740 1.00 11.42 H new ATOM 0 HB2 ARG A 25 4.324 7.631 8.140 1.00 31.52 H new ATOM 0 HB3 ARG A 25 2.956 6.537 8.080 1.00 31.52 H new ATOM 0 HG2 ARG A 25 4.505 4.685 7.412 1.00 53.43 H new ATOM 0 HG3 ARG A 25 5.857 5.790 7.561 1.00 53.43 H new ATOM 0 HD2 ARG A 25 5.362 6.118 9.954 1.00 24.22 H new ATOM 0 HD3 ARG A 25 3.951 5.086 9.824 1.00 24.22 H new ATOM 0 HE ARG A 25 6.276 3.686 8.853 1.00 22.22 H new ATOM 0 HH11 ARG A 25 4.882 4.841 11.895 1.00 32.15 H new ATOM 0 HH12 ARG A 25 5.586 3.523 12.838 1.00 32.15 H new ATOM 0 HH21 ARG A 25 7.139 1.998 10.061 1.00 41.24 H new ATOM 0 HH22 ARG A 25 6.859 1.921 11.803 1.00 41.24 H new ATOM 419 N LEU A 26 3.896 4.890 5.040 1.00 22.43 N ATOM 420 CA LEU A 26 3.369 3.733 4.383 1.00 40.24 C ATOM 421 C LEU A 26 4.247 2.550 4.684 1.00 53.41 C ATOM 422 O LEU A 26 5.409 2.719 5.074 1.00 33.12 O ATOM 423 CB LEU A 26 3.295 3.910 2.861 1.00 20.42 C ATOM 424 CG LEU A 26 4.610 3.956 2.085 1.00 12.54 C ATOM 425 CD1 LEU A 26 4.303 3.850 0.640 1.00 40.31 C ATOM 426 CD2 LEU A 26 5.396 5.231 2.328 1.00 44.44 C ATOM 0 H LEU A 26 4.910 4.890 5.148 1.00 22.43 H new ATOM 0 HA LEU A 26 2.356 3.579 4.756 1.00 40.24 H new ATOM 0 HB2 LEU A 26 2.696 3.093 2.457 1.00 20.42 H new ATOM 0 HB3 LEU A 26 2.753 4.834 2.657 1.00 20.42 H new ATOM 0 HG LEU A 26 5.228 3.127 2.430 1.00 12.54 H new ATOM 0 HD11 LEU A 26 5.230 3.881 0.068 1.00 40.31 H new ATOM 0 HD12 LEU A 26 3.788 2.909 0.446 1.00 40.31 H new ATOM 0 HD13 LEU A 26 3.665 4.682 0.342 1.00 40.31 H new ATOM 0 HD21 LEU A 26 6.320 5.205 1.750 1.00 44.44 H new ATOM 0 HD22 LEU A 26 4.800 6.090 2.021 1.00 44.44 H new ATOM 0 HD23 LEU A 26 5.634 5.315 3.388 1.00 44.44 H new ATOM 438 N LYS A 27 3.706 1.369 4.519 1.00 71.40 N ATOM 439 CA LYS A 27 4.454 0.146 4.722 1.00 10.24 C ATOM 440 C LYS A 27 4.080 -0.865 3.668 1.00 44.45 C ATOM 441 O LYS A 27 2.953 -0.845 3.150 1.00 33.13 O ATOM 442 CB LYS A 27 4.228 -0.503 6.114 1.00 30.01 C ATOM 443 CG LYS A 27 4.660 0.287 7.333 1.00 63.51 C ATOM 444 CD LYS A 27 3.643 1.342 7.726 1.00 73.02 C ATOM 445 CE LYS A 27 2.330 0.711 8.189 1.00 62.45 C ATOM 446 NZ LYS A 27 1.375 1.702 8.719 1.00 11.44 N ATOM 0 H LYS A 27 2.735 1.224 4.240 1.00 71.40 H new ATOM 0 HA LYS A 27 5.505 0.428 4.656 1.00 10.24 H new ATOM 0 HB2 LYS A 27 3.165 -0.722 6.214 1.00 30.01 H new ATOM 0 HB3 LYS A 27 4.753 -1.458 6.129 1.00 30.01 H new ATOM 0 HG2 LYS A 27 4.814 -0.395 8.169 1.00 63.51 H new ATOM 0 HG3 LYS A 27 5.618 0.766 7.132 1.00 63.51 H new ATOM 0 HD2 LYS A 27 4.051 1.962 8.524 1.00 73.02 H new ATOM 0 HD3 LYS A 27 3.453 1.999 6.877 1.00 73.02 H new ATOM 0 HE2 LYS A 27 1.872 0.182 7.353 1.00 62.45 H new ATOM 0 HE3 LYS A 27 2.541 -0.032 8.959 1.00 62.45 H new ATOM 0 HZ1 LYS A 27 0.504 1.219 9.018 1.00 11.44 H new ATOM 0 HZ2 LYS A 27 1.798 2.190 9.535 1.00 11.44 H new ATOM 0 HZ3 LYS A 27 1.149 2.397 7.979 1.00 11.44 H new ATOM 460 N ILE A 28 5.013 -1.723 3.355 1.00 30.31 N ATOM 461 CA ILE A 28 4.800 -2.825 2.440 1.00 63.13 C ATOM 462 C ILE A 28 4.817 -4.114 3.237 1.00 1.15 C ATOM 463 O ILE A 28 5.831 -4.460 3.848 1.00 53.14 O ATOM 464 CB ILE A 28 5.890 -2.902 1.313 1.00 63.33 C ATOM 465 CG1 ILE A 28 5.836 -1.674 0.401 1.00 34.32 C ATOM 466 CG2 ILE A 28 5.774 -4.185 0.493 1.00 52.31 C ATOM 467 CD1 ILE A 28 6.774 -1.754 -0.793 1.00 22.42 C ATOM 0 H ILE A 28 5.960 -1.680 3.732 1.00 30.31 H new ATOM 0 HA ILE A 28 3.841 -2.669 1.945 1.00 63.13 H new ATOM 0 HB ILE A 28 6.859 -2.915 1.812 1.00 63.33 H new ATOM 0 HG12 ILE A 28 4.815 -1.545 0.041 1.00 34.32 H new ATOM 0 HG13 ILE A 28 6.082 -0.788 0.986 1.00 34.32 H new ATOM 0 HG21 ILE A 28 6.547 -4.197 -0.275 1.00 52.31 H new ATOM 0 HG22 ILE A 28 5.899 -5.048 1.147 1.00 52.31 H new ATOM 0 HG23 ILE A 28 4.793 -4.228 0.021 1.00 52.31 H new ATOM 0 HD11 ILE A 28 6.679 -0.848 -1.392 1.00 22.42 H new ATOM 0 HD12 ILE A 28 7.802 -1.851 -0.443 1.00 22.42 H new ATOM 0 HD13 ILE A 28 6.515 -2.620 -1.402 1.00 22.42 H new ATOM 479 N LEU A 29 3.717 -4.796 3.257 1.00 43.41 N ATOM 480 CA LEU A 29 3.614 -6.040 3.971 1.00 51.43 C ATOM 481 C LEU A 29 3.803 -7.183 2.998 1.00 1.44 C ATOM 482 O LEU A 29 3.135 -7.244 1.950 1.00 24.43 O ATOM 483 CB LEU A 29 2.256 -6.151 4.660 1.00 23.22 C ATOM 484 CG LEU A 29 1.918 -5.069 5.686 1.00 40.03 C ATOM 485 CD1 LEU A 29 0.510 -5.275 6.218 1.00 21.44 C ATOM 486 CD2 LEU A 29 2.926 -5.082 6.828 1.00 11.21 C ATOM 0 H LEU A 29 2.861 -4.511 2.781 1.00 43.41 H new ATOM 0 HA LEU A 29 4.387 -6.081 4.739 1.00 51.43 H new ATOM 0 HB2 LEU A 29 1.483 -6.145 3.892 1.00 23.22 H new ATOM 0 HB3 LEU A 29 2.204 -7.120 5.157 1.00 23.22 H new ATOM 0 HG LEU A 29 1.968 -4.096 5.196 1.00 40.03 H new ATOM 0 HD11 LEU A 29 0.280 -4.499 6.948 1.00 21.44 H new ATOM 0 HD12 LEU A 29 -0.202 -5.221 5.394 1.00 21.44 H new ATOM 0 HD13 LEU A 29 0.440 -6.253 6.694 1.00 21.44 H new ATOM 0 HD21 LEU A 29 2.670 -4.305 7.549 1.00 11.21 H new ATOM 0 HD22 LEU A 29 2.906 -6.054 7.320 1.00 11.21 H new ATOM 0 HD23 LEU A 29 3.925 -4.896 6.434 1.00 11.21 H new ATOM 498 N ASN A 30 4.702 -8.069 3.312 1.00 41.14 N ATOM 499 CA ASN A 30 4.980 -9.191 2.452 1.00 22.23 C ATOM 500 C ASN A 30 4.185 -10.402 2.904 1.00 73.45 C ATOM 501 O ASN A 30 4.696 -11.260 3.641 1.00 31.11 O ATOM 502 CB ASN A 30 6.490 -9.540 2.416 1.00 41.44 C ATOM 503 CG ASN A 30 7.389 -8.408 1.922 1.00 61.42 C ATOM 504 OD1 ASN A 30 8.550 -8.295 2.321 1.00 51.31 O ATOM 505 ND2 ASN A 30 6.879 -7.569 1.066 1.00 23.40 N ATOM 0 H ASN A 30 5.262 -8.039 4.164 1.00 41.14 H new ATOM 0 HA ASN A 30 4.682 -8.908 1.442 1.00 22.23 H new ATOM 0 HB2 ASN A 30 6.808 -9.828 3.418 1.00 41.44 H new ATOM 0 HB3 ASN A 30 6.634 -10.409 1.773 1.00 41.44 H new ATOM 0 HD21 ASN A 30 7.443 -6.797 0.711 1.00 23.40 H new ATOM 0 HD22 ASN A 30 5.916 -7.684 0.751 1.00 23.40 H new ATOM 512 N THR A 31 2.931 -10.445 2.531 1.00 24.11 N ATOM 513 CA THR A 31 2.085 -11.557 2.854 1.00 61.12 C ATOM 514 C THR A 31 2.301 -12.691 1.860 1.00 42.43 C ATOM 515 O THR A 31 2.243 -12.468 0.679 1.00 31.50 O ATOM 516 CB THR A 31 0.624 -11.134 2.843 1.00 22.54 C ATOM 517 OG1 THR A 31 0.420 -10.192 1.794 1.00 44.40 O ATOM 518 CG2 THR A 31 0.193 -10.541 4.163 1.00 50.55 C ATOM 0 H THR A 31 2.471 -9.709 1.995 1.00 24.11 H new ATOM 0 HA THR A 31 2.343 -11.906 3.854 1.00 61.12 H new ATOM 0 HB THR A 31 0.015 -12.023 2.677 1.00 22.54 H new ATOM 0 HG1 THR A 31 0.614 -9.289 2.123 1.00 44.40 H new ATOM 0 HG21 THR A 31 -0.857 -10.254 4.107 1.00 50.55 H new ATOM 0 HG22 THR A 31 0.326 -11.279 4.954 1.00 50.55 H new ATOM 0 HG23 THR A 31 0.799 -9.661 4.382 1.00 50.55 H new ATOM 526 N PRO A 32 2.560 -13.916 2.321 1.00 21.23 N ATOM 527 CA PRO A 32 2.831 -15.067 1.430 1.00 40.42 C ATOM 528 C PRO A 32 1.705 -15.373 0.409 1.00 22.33 C ATOM 529 O PRO A 32 1.959 -15.983 -0.632 1.00 22.42 O ATOM 530 CB PRO A 32 3.028 -16.249 2.393 1.00 22.51 C ATOM 531 CG PRO A 32 2.482 -15.789 3.705 1.00 4.53 C ATOM 532 CD PRO A 32 2.648 -14.296 3.739 1.00 10.42 C ATOM 0 HA PRO A 32 3.695 -14.858 0.800 1.00 40.42 H new ATOM 0 HB2 PRO A 32 2.503 -17.136 2.038 1.00 22.51 H new ATOM 0 HB3 PRO A 32 4.082 -16.515 2.478 1.00 22.51 H new ATOM 0 HG2 PRO A 32 1.432 -16.065 3.806 1.00 4.53 H new ATOM 0 HG3 PRO A 32 3.015 -16.257 4.532 1.00 4.53 H new ATOM 0 HD2 PRO A 32 1.869 -13.818 4.333 1.00 10.42 H new ATOM 0 HD3 PRO A 32 3.604 -14.007 4.175 1.00 10.42 H new ATOM 540 N ASN A 33 0.486 -14.935 0.693 1.00 71.35 N ATOM 541 CA ASN A 33 -0.649 -15.224 -0.212 1.00 32.31 C ATOM 542 C ASN A 33 -0.874 -14.047 -1.192 1.00 53.14 C ATOM 543 O ASN A 33 -1.484 -14.217 -2.250 1.00 64.12 O ATOM 544 CB ASN A 33 -1.948 -15.452 0.599 1.00 4.40 C ATOM 545 CG ASN A 33 -2.678 -14.154 0.892 1.00 72.41 C ATOM 546 OD1 ASN A 33 -3.606 -13.778 0.176 1.00 64.14 O ATOM 547 ND2 ASN A 33 -2.232 -13.431 1.875 1.00 41.22 N ATOM 0 H ASN A 33 0.247 -14.389 1.521 1.00 71.35 H new ATOM 0 HA ASN A 33 -0.406 -16.127 -0.773 1.00 32.31 H new ATOM 0 HB2 ASN A 33 -2.607 -16.120 0.045 1.00 4.40 H new ATOM 0 HB3 ASN A 33 -1.705 -15.950 1.538 1.00 4.40 H new ATOM 0 HD21 ASN A 33 -2.653 -12.523 2.072 1.00 41.22 H new ATOM 0 HD22 ASN A 33 -1.461 -13.772 2.450 1.00 41.22 H new ATOM 554 N CYS A 34 -0.386 -12.859 -0.829 1.00 62.33 N ATOM 555 CA CYS A 34 -0.599 -11.658 -1.653 1.00 13.21 C ATOM 556 C CYS A 34 0.699 -11.183 -2.289 1.00 24.21 C ATOM 557 O CYS A 34 0.671 -10.350 -3.201 1.00 72.31 O ATOM 558 CB CYS A 34 -1.080 -10.504 -0.767 1.00 2.33 C ATOM 559 SG CYS A 34 -2.571 -10.796 0.217 1.00 42.14 S ATOM 0 H CYS A 34 0.155 -12.699 0.021 1.00 62.33 H new ATOM 0 HA CYS A 34 -1.327 -11.923 -2.419 1.00 13.21 H new ATOM 0 HB2 CYS A 34 -0.271 -10.238 -0.087 1.00 2.33 H new ATOM 0 HB3 CYS A 34 -1.258 -9.638 -1.404 1.00 2.33 H new ATOM 0 HG CYS A 34 -3.089 -9.657 0.569 1.00 42.14 H new ATOM 564 N ALA A 35 1.822 -11.694 -1.779 1.00 12.32 N ATOM 565 CA ALA A 35 3.185 -11.296 -2.163 1.00 55.51 C ATOM 566 C ALA A 35 3.505 -9.895 -1.642 1.00 41.33 C ATOM 567 O ALA A 35 4.470 -9.705 -0.879 1.00 45.03 O ATOM 568 CB ALA A 35 3.433 -11.410 -3.664 1.00 45.05 C ATOM 0 H ALA A 35 1.811 -12.421 -1.063 1.00 12.32 H new ATOM 0 HA ALA A 35 3.870 -12.001 -1.692 1.00 55.51 H new ATOM 0 HB1 ALA A 35 4.455 -11.103 -3.888 1.00 45.05 H new ATOM 0 HB2 ALA A 35 3.287 -12.443 -3.980 1.00 45.05 H new ATOM 0 HB3 ALA A 35 2.735 -10.765 -4.198 1.00 45.05 H new ATOM 574 N LEU A 36 2.697 -8.933 -2.029 1.00 13.23 N ATOM 575 CA LEU A 36 2.848 -7.565 -1.610 1.00 60.55 C ATOM 576 C LEU A 36 1.501 -6.942 -1.352 1.00 12.23 C ATOM 577 O LEU A 36 0.571 -7.096 -2.150 1.00 22.35 O ATOM 578 CB LEU A 36 3.535 -6.742 -2.696 1.00 42.21 C ATOM 579 CG LEU A 36 4.948 -7.132 -3.076 1.00 30.44 C ATOM 580 CD1 LEU A 36 5.394 -6.294 -4.228 1.00 72.23 C ATOM 581 CD2 LEU A 36 5.882 -6.921 -1.910 1.00 31.22 C ATOM 0 H LEU A 36 1.905 -9.086 -2.654 1.00 13.23 H new ATOM 0 HA LEU A 36 3.448 -7.567 -0.700 1.00 60.55 H new ATOM 0 HB2 LEU A 36 2.919 -6.789 -3.594 1.00 42.21 H new ATOM 0 HB3 LEU A 36 3.548 -5.701 -2.372 1.00 42.21 H new ATOM 0 HG LEU A 36 4.965 -8.186 -3.353 1.00 30.44 H new ATOM 0 HD11 LEU A 36 6.411 -6.570 -4.507 1.00 72.23 H new ATOM 0 HD12 LEU A 36 4.729 -6.457 -5.076 1.00 72.23 H new ATOM 0 HD13 LEU A 36 5.368 -5.242 -3.944 1.00 72.23 H new ATOM 0 HD21 LEU A 36 6.894 -7.206 -2.198 1.00 31.22 H new ATOM 0 HD22 LEU A 36 5.869 -5.871 -1.619 1.00 31.22 H new ATOM 0 HD23 LEU A 36 5.558 -7.534 -1.069 1.00 31.22 H new ATOM 593 N GLN A 37 1.391 -6.269 -0.246 1.00 71.32 N ATOM 594 CA GLN A 37 0.239 -5.469 0.039 1.00 20.05 C ATOM 595 C GLN A 37 0.762 -4.194 0.686 1.00 62.12 C ATOM 596 O GLN A 37 1.572 -4.247 1.616 1.00 21.35 O ATOM 597 CB GLN A 37 -0.765 -6.236 0.937 1.00 1.40 C ATOM 598 CG GLN A 37 -0.282 -6.528 2.347 1.00 64.42 C ATOM 599 CD GLN A 37 -1.189 -7.461 3.122 1.00 4.21 C ATOM 600 OE1 GLN A 37 -1.325 -7.353 4.332 1.00 23.31 O ATOM 601 NE2 GLN A 37 -1.739 -8.446 2.456 1.00 70.30 N ATOM 0 H GLN A 37 2.101 -6.260 0.487 1.00 71.32 H new ATOM 0 HA GLN A 37 -0.322 -5.227 -0.863 1.00 20.05 H new ATOM 0 HB2 GLN A 37 -1.687 -5.658 0.999 1.00 1.40 H new ATOM 0 HB3 GLN A 37 -1.013 -7.180 0.452 1.00 1.40 H new ATOM 0 HG2 GLN A 37 0.715 -6.965 2.296 1.00 64.42 H new ATOM 0 HG3 GLN A 37 -0.191 -5.588 2.892 1.00 64.42 H new ATOM 0 HE21 GLN A 37 -1.610 -8.514 1.446 1.00 70.30 H new ATOM 0 HE22 GLN A 37 -2.296 -9.145 2.947 1.00 70.30 H new ATOM 610 N ILE A 38 0.371 -3.072 0.170 1.00 63.33 N ATOM 611 CA ILE A 38 0.924 -1.814 0.631 1.00 64.30 C ATOM 612 C ILE A 38 -0.190 -0.920 1.139 1.00 42.14 C ATOM 613 O ILE A 38 -1.305 -0.998 0.648 1.00 14.43 O ATOM 614 CB ILE A 38 1.631 -1.102 -0.536 1.00 72.15 C ATOM 615 CG1 ILE A 38 2.518 -2.087 -1.291 1.00 14.44 C ATOM 616 CG2 ILE A 38 2.480 0.058 -0.012 1.00 11.24 C ATOM 617 CD1 ILE A 38 3.196 -1.485 -2.479 1.00 44.14 C ATOM 0 H ILE A 38 -0.327 -2.989 -0.569 1.00 63.33 H new ATOM 0 HA ILE A 38 1.635 -2.014 1.433 1.00 64.30 H new ATOM 0 HB ILE A 38 0.873 -0.710 -1.214 1.00 72.15 H new ATOM 0 HG12 ILE A 38 3.274 -2.479 -0.611 1.00 14.44 H new ATOM 0 HG13 ILE A 38 1.913 -2.933 -1.617 1.00 14.44 H new ATOM 0 HG21 ILE A 38 2.975 0.553 -0.848 1.00 11.24 H new ATOM 0 HG22 ILE A 38 1.840 0.772 0.506 1.00 11.24 H new ATOM 0 HG23 ILE A 38 3.231 -0.324 0.680 1.00 11.24 H new ATOM 0 HD11 ILE A 38 3.810 -2.240 -2.969 1.00 44.14 H new ATOM 0 HD12 ILE A 38 2.445 -1.118 -3.179 1.00 44.14 H new ATOM 0 HD13 ILE A 38 3.827 -0.657 -2.157 1.00 44.14 H new ATOM 629 N VAL A 39 0.105 -0.080 2.111 1.00 5.20 N ATOM 630 CA VAL A 39 -0.891 0.825 2.675 1.00 50.34 C ATOM 631 C VAL A 39 -0.371 2.255 2.715 1.00 34.01 C ATOM 632 O VAL A 39 0.759 2.483 3.109 1.00 32.14 O ATOM 633 CB VAL A 39 -1.373 0.383 4.090 1.00 1.32 C ATOM 634 CG1 VAL A 39 -2.104 -0.951 4.015 1.00 73.03 C ATOM 635 CG2 VAL A 39 -0.202 0.292 5.070 1.00 30.33 C ATOM 0 H VAL A 39 1.031 -0.001 2.532 1.00 5.20 H new ATOM 0 HA VAL A 39 -1.756 0.782 2.013 1.00 50.34 H new ATOM 0 HB VAL A 39 -2.065 1.141 4.458 1.00 1.32 H new ATOM 0 HG11 VAL A 39 -2.433 -1.242 5.013 1.00 73.03 H new ATOM 0 HG12 VAL A 39 -2.971 -0.855 3.361 1.00 73.03 H new ATOM 0 HG13 VAL A 39 -1.433 -1.712 3.617 1.00 73.03 H new ATOM 0 HG21 VAL A 39 -0.569 -0.018 6.048 1.00 30.33 H new ATOM 0 HG22 VAL A 39 0.521 -0.438 4.706 1.00 30.33 H new ATOM 0 HG23 VAL A 39 0.278 1.267 5.155 1.00 30.33 H new ATOM 645 N ALA A 40 -1.191 3.193 2.305 1.00 21.34 N ATOM 646 CA ALA A 40 -0.839 4.603 2.283 1.00 73.24 C ATOM 647 C ALA A 40 -1.772 5.374 3.139 1.00 53.50 C ATOM 648 O ALA A 40 -2.977 5.306 2.941 1.00 32.21 O ATOM 649 CB ALA A 40 -0.972 5.169 0.879 1.00 43.11 C ATOM 0 H ALA A 40 -2.136 3.001 1.972 1.00 21.34 H new ATOM 0 HA ALA A 40 0.188 4.686 2.638 1.00 73.24 H new ATOM 0 HB1 ALA A 40 -0.704 6.225 0.886 1.00 43.11 H new ATOM 0 HB2 ALA A 40 -0.306 4.630 0.205 1.00 43.11 H new ATOM 0 HB3 ALA A 40 -2.001 5.058 0.538 1.00 43.11 H new ATOM 655 N ARG A 41 -1.253 6.093 4.083 1.00 44.23 N ATOM 656 CA ARG A 41 -2.083 6.976 4.842 1.00 11.32 C ATOM 657 C ARG A 41 -1.798 8.390 4.442 1.00 13.33 C ATOM 658 O ARG A 41 -0.642 8.806 4.406 1.00 60.51 O ATOM 659 CB ARG A 41 -1.984 6.767 6.357 1.00 21.14 C ATOM 660 CG ARG A 41 -2.863 7.730 7.117 1.00 2.32 C ATOM 661 CD ARG A 41 -3.200 7.262 8.519 1.00 52.14 C ATOM 662 NE ARG A 41 -2.064 7.114 9.430 1.00 24.31 N ATOM 663 CZ ARG A 41 -2.198 7.146 10.768 1.00 13.20 C ATOM 664 NH1 ARG A 41 -3.394 7.360 11.314 1.00 42.15 N ATOM 665 NH2 ARG A 41 -1.144 6.968 11.553 1.00 65.51 N ATOM 0 H ARG A 41 -0.267 6.088 4.346 1.00 44.23 H new ATOM 0 HA ARG A 41 -3.120 6.739 4.605 1.00 11.32 H new ATOM 0 HB2 ARG A 41 -2.270 5.744 6.602 1.00 21.14 H new ATOM 0 HB3 ARG A 41 -0.949 6.893 6.674 1.00 21.14 H new ATOM 0 HG2 ARG A 41 -2.364 8.697 7.175 1.00 2.32 H new ATOM 0 HG3 ARG A 41 -3.788 7.882 6.561 1.00 2.32 H new ATOM 0 HD2 ARG A 41 -3.904 7.968 8.958 1.00 52.14 H new ATOM 0 HD3 ARG A 41 -3.713 6.303 8.448 1.00 52.14 H new ATOM 0 HE ARG A 41 -1.133 6.981 9.034 1.00 24.31 H new ATOM 0 HH11 ARG A 41 -4.209 7.500 10.717 1.00 42.15 H new ATOM 0 HH12 ARG A 41 -3.494 7.384 12.329 1.00 42.15 H new ATOM 0 HH21 ARG A 41 -0.224 6.806 11.143 1.00 65.51 H new ATOM 0 HH22 ARG A 41 -1.253 6.994 12.567 1.00 65.51 H new ATOM 679 N LEU A 42 -2.839 9.115 4.111 1.00 54.42 N ATOM 680 CA LEU A 42 -2.683 10.495 3.633 1.00 22.14 C ATOM 681 C LEU A 42 -2.302 11.419 4.778 1.00 14.41 C ATOM 682 O LEU A 42 -2.731 11.209 5.901 1.00 64.32 O ATOM 683 CB LEU A 42 -3.964 11.028 2.959 1.00 13.55 C ATOM 684 CG LEU A 42 -4.584 10.184 1.822 1.00 32.52 C ATOM 685 CD1 LEU A 42 -5.514 11.010 0.942 1.00 2.40 C ATOM 686 CD2 LEU A 42 -3.554 9.426 0.999 1.00 62.15 C ATOM 0 H LEU A 42 -3.804 8.788 4.158 1.00 54.42 H new ATOM 0 HA LEU A 42 -1.887 10.479 2.888 1.00 22.14 H new ATOM 0 HB2 LEU A 42 -4.721 11.156 3.733 1.00 13.55 H new ATOM 0 HB3 LEU A 42 -3.745 12.019 2.560 1.00 13.55 H new ATOM 0 HG LEU A 42 -5.188 9.423 2.316 1.00 32.52 H new ATOM 0 HD11 LEU A 42 -5.928 10.378 0.156 1.00 2.40 H new ATOM 0 HD12 LEU A 42 -6.325 11.413 1.548 1.00 2.40 H new ATOM 0 HD13 LEU A 42 -4.955 11.830 0.491 1.00 2.40 H new ATOM 0 HD21 LEU A 42 -4.059 8.855 0.220 1.00 62.15 H new ATOM 0 HD22 LEU A 42 -2.863 10.133 0.541 1.00 62.15 H new ATOM 0 HD23 LEU A 42 -3.001 8.745 1.646 1.00 62.15 H new ATOM 698 N LYS A 43 -1.490 12.421 4.497 1.00 41.14 N ATOM 699 CA LYS A 43 -1.082 13.386 5.521 1.00 4.40 C ATOM 700 C LYS A 43 -2.259 14.254 5.957 1.00 61.10 C ATOM 701 O LYS A 43 -2.465 14.486 7.143 1.00 13.45 O ATOM 702 CB LYS A 43 0.009 14.316 4.981 1.00 31.42 C ATOM 703 CG LYS A 43 1.250 13.648 4.533 1.00 14.35 C ATOM 704 CD LYS A 43 2.206 14.672 3.992 1.00 65.33 C ATOM 705 CE LYS A 43 3.530 14.057 3.764 1.00 50.15 C ATOM 706 NZ LYS A 43 4.510 15.017 3.219 1.00 1.22 N ATOM 0 H LYS A 43 -1.096 12.594 3.572 1.00 41.14 H new ATOM 0 HA LYS A 43 -0.708 12.813 6.369 1.00 4.40 H new ATOM 0 HB2 LYS A 43 -0.401 14.881 4.144 1.00 31.42 H new ATOM 0 HB3 LYS A 43 0.265 15.037 5.758 1.00 31.42 H new ATOM 0 HG2 LYS A 43 1.707 13.112 5.365 1.00 14.35 H new ATOM 0 HG3 LYS A 43 1.020 12.909 3.766 1.00 14.35 H new ATOM 0 HD2 LYS A 43 1.821 15.083 3.059 1.00 65.33 H new ATOM 0 HD3 LYS A 43 2.297 15.502 4.692 1.00 65.33 H new ATOM 0 HE2 LYS A 43 3.906 13.652 4.703 1.00 50.15 H new ATOM 0 HE3 LYS A 43 3.425 13.219 3.075 1.00 50.15 H new ATOM 0 HZ1 LYS A 43 5.463 14.604 3.266 1.00 1.22 H new ATOM 0 HZ2 LYS A 43 4.274 15.230 2.229 1.00 1.22 H new ATOM 0 HZ3 LYS A 43 4.484 15.894 3.777 1.00 1.22 H new ATOM 720 N ASN A 44 -3.048 14.688 4.996 1.00 14.12 N ATOM 721 CA ASN A 44 -4.143 15.610 5.282 1.00 24.23 C ATOM 722 C ASN A 44 -5.442 14.894 5.488 1.00 44.22 C ATOM 723 O ASN A 44 -6.189 15.223 6.396 1.00 12.31 O ATOM 724 CB ASN A 44 -4.303 16.694 4.196 1.00 52.12 C ATOM 725 CG ASN A 44 -3.141 17.672 4.114 1.00 41.10 C ATOM 726 OD1 ASN A 44 -2.000 17.340 4.416 1.00 4.23 O ATOM 727 ND2 ASN A 44 -3.428 18.882 3.704 1.00 32.14 N ATOM 0 H ASN A 44 -2.958 14.423 4.015 1.00 14.12 H new ATOM 0 HA ASN A 44 -3.873 16.107 6.213 1.00 24.23 H new ATOM 0 HB2 ASN A 44 -4.423 16.207 3.228 1.00 52.12 H new ATOM 0 HB3 ASN A 44 -5.220 17.252 4.388 1.00 52.12 H new ATOM 0 HD21 ASN A 44 -2.691 19.583 3.628 1.00 32.14 H new ATOM 0 HD22 ASN A 44 -4.389 19.124 3.461 1.00 32.14 H new ATOM 734 N ASN A 45 -5.733 13.924 4.647 1.00 21.22 N ATOM 735 CA ASN A 45 -6.974 13.166 4.782 1.00 55.15 C ATOM 736 C ASN A 45 -6.870 12.210 5.961 1.00 60.25 C ATOM 737 O ASN A 45 -7.868 11.846 6.578 1.00 20.45 O ATOM 738 CB ASN A 45 -7.293 12.423 3.485 1.00 70.51 C ATOM 739 CG ASN A 45 -8.675 11.787 3.460 1.00 52.52 C ATOM 740 OD1 ASN A 45 -9.609 12.261 4.116 1.00 21.43 O ATOM 741 ND2 ASN A 45 -8.826 10.736 2.676 1.00 21.33 N ATOM 0 H ASN A 45 -5.139 13.639 3.868 1.00 21.22 H new ATOM 0 HA ASN A 45 -7.796 13.856 4.974 1.00 55.15 H new ATOM 0 HB2 ASN A 45 -7.209 13.118 2.650 1.00 70.51 H new ATOM 0 HB3 ASN A 45 -6.544 11.646 3.330 1.00 70.51 H new ATOM 0 HD21 ASN A 45 -9.738 10.286 2.596 1.00 21.33 H new ATOM 0 HD22 ASN A 45 -8.031 10.374 2.150 1.00 21.33 H new ATOM 748 N ASN A 46 -5.619 11.832 6.269 1.00 50.03 N ATOM 749 CA ASN A 46 -5.254 10.923 7.379 1.00 30.30 C ATOM 750 C ASN A 46 -5.938 9.564 7.200 1.00 33.33 C ATOM 751 O ASN A 46 -6.058 8.767 8.124 1.00 23.35 O ATOM 752 CB ASN A 46 -5.579 11.549 8.759 1.00 74.42 C ATOM 753 CG ASN A 46 -4.922 10.798 9.924 1.00 42.41 C ATOM 754 OD1 ASN A 46 -3.825 10.231 9.786 1.00 44.50 O ATOM 755 ND2 ASN A 46 -5.566 10.794 11.061 1.00 5.43 N ATOM 0 H ASN A 46 -4.808 12.156 5.742 1.00 50.03 H new ATOM 0 HA ASN A 46 -4.176 10.767 7.351 1.00 30.30 H new ATOM 0 HB2 ASN A 46 -5.247 12.587 8.769 1.00 74.42 H new ATOM 0 HB3 ASN A 46 -6.659 11.559 8.903 1.00 74.42 H new ATOM 0 HD21 ASN A 46 -5.170 10.315 11.870 1.00 5.43 H new ATOM 0 HD22 ASN A 46 -6.465 11.270 11.140 1.00 5.43 H new ATOM 762 N ARG A 47 -6.339 9.291 5.980 1.00 2.01 N ATOM 763 CA ARG A 47 -6.992 8.047 5.670 1.00 22.21 C ATOM 764 C ARG A 47 -6.078 7.166 4.904 1.00 31.53 C ATOM 765 O ARG A 47 -5.197 7.644 4.188 1.00 61.20 O ATOM 766 CB ARG A 47 -8.326 8.240 4.967 1.00 30.24 C ATOM 767 CG ARG A 47 -9.366 8.894 5.850 1.00 40.03 C ATOM 768 CD ARG A 47 -10.677 9.092 5.136 1.00 11.42 C ATOM 769 NE ARG A 47 -11.683 9.699 6.021 1.00 20.22 N ATOM 770 CZ ARG A 47 -12.564 10.641 5.668 1.00 21.41 C ATOM 771 NH1 ARG A 47 -12.528 11.174 4.453 1.00 31.42 N ATOM 772 NH2 ARG A 47 -13.475 11.059 6.544 1.00 72.23 N ATOM 0 H ARG A 47 -6.222 9.919 5.185 1.00 2.01 H new ATOM 0 HA ARG A 47 -7.230 7.556 6.614 1.00 22.21 H new ATOM 0 HB2 ARG A 47 -8.177 8.850 4.076 1.00 30.24 H new ATOM 0 HB3 ARG A 47 -8.698 7.272 4.632 1.00 30.24 H new ATOM 0 HG2 ARG A 47 -9.526 8.279 6.736 1.00 40.03 H new ATOM 0 HG3 ARG A 47 -8.993 9.858 6.194 1.00 40.03 H new ATOM 0 HD2 ARG A 47 -10.526 9.728 4.264 1.00 11.42 H new ATOM 0 HD3 ARG A 47 -11.043 8.132 4.771 1.00 11.42 H new ATOM 0 HE ARG A 47 -11.711 9.373 6.987 1.00 20.22 H new ATOM 0 HH11 ARG A 47 -11.825 10.865 3.781 1.00 31.42 H new ATOM 0 HH12 ARG A 47 -13.203 11.892 4.191 1.00 31.42 H new ATOM 0 HH21 ARG A 47 -13.500 10.661 7.483 1.00 72.23 H new ATOM 0 HH22 ARG A 47 -14.148 11.777 6.276 1.00 72.23 H new ATOM 786 N GLN A 48 -6.267 5.915 5.072 1.00 53.41 N ATOM 787 CA GLN A 48 -5.434 4.919 4.533 1.00 63.12 C ATOM 788 C GLN A 48 -6.090 4.130 3.409 1.00 43.01 C ATOM 789 O GLN A 48 -7.240 3.692 3.514 1.00 70.15 O ATOM 790 CB GLN A 48 -4.980 4.031 5.669 1.00 60.02 C ATOM 791 CG GLN A 48 -4.470 2.682 5.267 1.00 11.41 C ATOM 792 CD GLN A 48 -3.915 1.902 6.433 1.00 10.33 C ATOM 793 OE1 GLN A 48 -3.383 2.476 7.387 1.00 42.03 O ATOM 794 NE2 GLN A 48 -4.062 0.603 6.393 1.00 5.35 N ATOM 0 H GLN A 48 -7.045 5.541 5.616 1.00 53.41 H new ATOM 0 HA GLN A 48 -4.573 5.392 4.061 1.00 63.12 H new ATOM 0 HB2 GLN A 48 -4.194 4.548 6.220 1.00 60.02 H new ATOM 0 HB3 GLN A 48 -5.815 3.895 6.357 1.00 60.02 H new ATOM 0 HG2 GLN A 48 -5.278 2.114 4.806 1.00 11.41 H new ATOM 0 HG3 GLN A 48 -3.693 2.801 4.511 1.00 11.41 H new ATOM 0 HE21 GLN A 48 -4.507 0.165 5.587 1.00 5.35 H new ATOM 0 HE22 GLN A 48 -3.732 0.028 7.168 1.00 5.35 H new ATOM 803 N VAL A 49 -5.340 3.976 2.343 1.00 71.33 N ATOM 804 CA VAL A 49 -5.725 3.213 1.180 1.00 75.44 C ATOM 805 C VAL A 49 -4.607 2.230 0.849 1.00 42.22 C ATOM 806 O VAL A 49 -3.454 2.487 1.152 1.00 71.21 O ATOM 807 CB VAL A 49 -5.988 4.134 -0.060 1.00 1.14 C ATOM 808 CG1 VAL A 49 -7.146 5.076 0.209 1.00 10.43 C ATOM 809 CG2 VAL A 49 -4.741 4.935 -0.431 1.00 72.41 C ATOM 0 H VAL A 49 -4.413 4.393 2.259 1.00 71.33 H new ATOM 0 HA VAL A 49 -6.653 2.687 1.406 1.00 75.44 H new ATOM 0 HB VAL A 49 -6.243 3.489 -0.900 1.00 1.14 H new ATOM 0 HG11 VAL A 49 -7.312 5.707 -0.664 1.00 10.43 H new ATOM 0 HG12 VAL A 49 -8.046 4.497 0.415 1.00 10.43 H new ATOM 0 HG13 VAL A 49 -6.913 5.702 1.070 1.00 10.43 H new ATOM 0 HG21 VAL A 49 -4.956 5.564 -1.295 1.00 72.41 H new ATOM 0 HG22 VAL A 49 -4.448 5.562 0.411 1.00 72.41 H new ATOM 0 HG23 VAL A 49 -3.928 4.251 -0.674 1.00 72.41 H new ATOM 819 N CYS A 50 -4.946 1.114 0.299 1.00 30.34 N ATOM 820 CA CYS A 50 -3.953 0.151 -0.137 1.00 41.12 C ATOM 821 C CYS A 50 -3.336 0.614 -1.449 1.00 42.04 C ATOM 822 O CYS A 50 -4.042 1.072 -2.334 1.00 30.21 O ATOM 823 CB CYS A 50 -4.582 -1.233 -0.280 1.00 12.14 C ATOM 824 SG CYS A 50 -5.248 -1.900 1.301 1.00 52.12 S ATOM 0 H CYS A 50 -5.911 0.830 0.133 1.00 30.34 H new ATOM 0 HA CYS A 50 -3.164 0.080 0.611 1.00 41.12 H new ATOM 0 HB2 CYS A 50 -5.387 -1.184 -1.013 1.00 12.14 H new ATOM 0 HB3 CYS A 50 -3.836 -1.924 -0.672 1.00 12.14 H new ATOM 829 N ILE A 51 -2.028 0.516 -1.563 1.00 5.51 N ATOM 830 CA ILE A 51 -1.336 1.000 -2.746 1.00 13.31 C ATOM 831 C ILE A 51 -1.007 -0.165 -3.655 1.00 61.00 C ATOM 832 O ILE A 51 -0.659 -1.249 -3.179 1.00 2.14 O ATOM 833 CB ILE A 51 0.003 1.679 -2.404 1.00 40.22 C ATOM 834 CG1 ILE A 51 -0.122 2.554 -1.173 1.00 32.30 C ATOM 835 CG2 ILE A 51 0.460 2.523 -3.587 1.00 33.44 C ATOM 836 CD1 ILE A 51 1.177 3.226 -0.793 1.00 73.41 C ATOM 0 H ILE A 51 -1.420 0.107 -0.853 1.00 5.51 H new ATOM 0 HA ILE A 51 -2.002 1.721 -3.221 1.00 13.31 H new ATOM 0 HB ILE A 51 0.737 0.901 -2.194 1.00 40.22 H new ATOM 0 HG12 ILE A 51 -0.881 3.316 -1.351 1.00 32.30 H new ATOM 0 HG13 ILE A 51 -0.469 1.948 -0.337 1.00 32.30 H new ATOM 0 HG21 ILE A 51 1.408 3.004 -3.346 1.00 33.44 H new ATOM 0 HG22 ILE A 51 0.589 1.885 -4.461 1.00 33.44 H new ATOM 0 HG23 ILE A 51 -0.289 3.285 -3.802 1.00 33.44 H new ATOM 0 HD11 ILE A 51 1.023 3.839 0.095 1.00 73.41 H new ATOM 0 HD12 ILE A 51 1.932 2.468 -0.585 1.00 73.41 H new ATOM 0 HD13 ILE A 51 1.514 3.857 -1.615 1.00 73.41 H new ATOM 848 N ASP A 52 -1.103 0.063 -4.943 1.00 73.51 N ATOM 849 CA ASP A 52 -0.765 -0.946 -5.936 1.00 22.31 C ATOM 850 C ASP A 52 0.765 -1.056 -6.019 1.00 4.33 C ATOM 851 O ASP A 52 1.453 -0.049 -6.252 1.00 41.30 O ATOM 852 CB ASP A 52 -1.335 -0.544 -7.293 1.00 45.53 C ATOM 853 CG ASP A 52 -1.165 -1.607 -8.348 1.00 35.13 C ATOM 854 OD1 ASP A 52 -0.137 -1.599 -9.060 1.00 42.34 O ATOM 855 OD2 ASP A 52 -2.078 -2.450 -8.504 1.00 74.15 O ATOM 0 H ASP A 52 -1.416 0.949 -5.339 1.00 73.51 H new ATOM 0 HA ASP A 52 -1.189 -1.909 -5.652 1.00 22.31 H new ATOM 0 HB2 ASP A 52 -2.396 -0.318 -7.182 1.00 45.53 H new ATOM 0 HB3 ASP A 52 -0.848 0.372 -7.628 1.00 45.53 H new ATOM 860 N PRO A 53 1.323 -2.265 -5.834 1.00 51.11 N ATOM 861 CA PRO A 53 2.786 -2.476 -5.760 1.00 35.22 C ATOM 862 C PRO A 53 3.559 -2.212 -7.048 1.00 32.23 C ATOM 863 O PRO A 53 4.797 -2.254 -7.039 1.00 11.15 O ATOM 864 CB PRO A 53 2.922 -3.941 -5.372 1.00 22.14 C ATOM 865 CG PRO A 53 1.655 -4.573 -5.847 1.00 75.22 C ATOM 866 CD PRO A 53 0.584 -3.535 -5.658 1.00 65.22 C ATOM 0 HA PRO A 53 3.218 -1.764 -5.056 1.00 35.22 H new ATOM 0 HB2 PRO A 53 3.793 -4.397 -5.842 1.00 22.14 H new ATOM 0 HB3 PRO A 53 3.044 -4.057 -4.295 1.00 22.14 H new ATOM 0 HG2 PRO A 53 1.733 -4.868 -6.893 1.00 75.22 H new ATOM 0 HG3 PRO A 53 1.430 -5.475 -5.278 1.00 75.22 H new ATOM 0 HD2 PRO A 53 -0.216 -3.642 -6.390 1.00 65.22 H new ATOM 0 HD3 PRO A 53 0.125 -3.602 -4.672 1.00 65.22 H new ATOM 874 N LYS A 54 2.870 -1.949 -8.143 1.00 75.52 N ATOM 875 CA LYS A 54 3.568 -1.722 -9.392 1.00 42.23 C ATOM 876 C LYS A 54 4.115 -0.311 -9.499 1.00 72.24 C ATOM 877 O LYS A 54 4.878 -0.002 -10.425 1.00 31.12 O ATOM 878 CB LYS A 54 2.719 -2.090 -10.606 1.00 41.14 C ATOM 879 CG LYS A 54 2.336 -3.553 -10.637 1.00 12.21 C ATOM 880 CD LYS A 54 1.611 -3.920 -11.911 1.00 73.53 C ATOM 881 CE LYS A 54 1.248 -5.391 -11.912 1.00 62.51 C ATOM 882 NZ LYS A 54 0.595 -5.805 -13.166 1.00 31.21 N ATOM 0 H LYS A 54 1.853 -1.888 -8.194 1.00 75.52 H new ATOM 0 HA LYS A 54 4.425 -2.395 -9.387 1.00 42.23 H new ATOM 0 HB2 LYS A 54 1.814 -1.483 -10.607 1.00 41.14 H new ATOM 0 HB3 LYS A 54 3.268 -1.844 -11.515 1.00 41.14 H new ATOM 0 HG2 LYS A 54 3.233 -4.165 -10.541 1.00 12.21 H new ATOM 0 HG3 LYS A 54 1.702 -3.780 -9.780 1.00 12.21 H new ATOM 0 HD2 LYS A 54 0.708 -3.317 -12.009 1.00 73.53 H new ATOM 0 HD3 LYS A 54 2.240 -3.694 -12.772 1.00 73.53 H new ATOM 0 HE2 LYS A 54 2.149 -5.985 -11.761 1.00 62.51 H new ATOM 0 HE3 LYS A 54 0.584 -5.600 -11.073 1.00 62.51 H new ATOM 0 HZ1 LYS A 54 0.366 -6.818 -13.120 1.00 31.21 H new ATOM 0 HZ2 LYS A 54 -0.279 -5.258 -13.299 1.00 31.21 H new ATOM 0 HZ3 LYS A 54 1.237 -5.632 -13.965 1.00 31.21 H new ATOM 896 N LEU A 55 3.739 0.550 -8.556 1.00 50.00 N ATOM 897 CA LEU A 55 4.257 1.912 -8.537 1.00 31.53 C ATOM 898 C LEU A 55 5.766 1.931 -8.325 1.00 62.51 C ATOM 899 O LEU A 55 6.297 1.317 -7.386 1.00 13.50 O ATOM 900 CB LEU A 55 3.558 2.784 -7.497 1.00 41.10 C ATOM 901 CG LEU A 55 2.074 3.036 -7.717 1.00 13.23 C ATOM 902 CD1 LEU A 55 1.531 3.934 -6.625 1.00 72.21 C ATOM 903 CD2 LEU A 55 1.840 3.657 -9.082 1.00 4.53 C ATOM 0 H LEU A 55 3.085 0.331 -7.804 1.00 50.00 H new ATOM 0 HA LEU A 55 4.042 2.338 -9.517 1.00 31.53 H new ATOM 0 HB2 LEU A 55 3.685 2.319 -6.519 1.00 41.10 H new ATOM 0 HB3 LEU A 55 4.067 3.747 -7.460 1.00 41.10 H new ATOM 0 HG LEU A 55 1.547 2.083 -7.679 1.00 13.23 H new ATOM 0 HD11 LEU A 55 0.468 4.108 -6.792 1.00 72.21 H new ATOM 0 HD12 LEU A 55 1.672 3.455 -5.656 1.00 72.21 H new ATOM 0 HD13 LEU A 55 2.061 4.886 -6.640 1.00 72.21 H new ATOM 0 HD21 LEU A 55 0.773 3.831 -9.224 1.00 4.53 H new ATOM 0 HD22 LEU A 55 2.374 4.605 -9.147 1.00 4.53 H new ATOM 0 HD23 LEU A 55 2.204 2.982 -9.856 1.00 4.53 H new ATOM 915 N LYS A 56 6.435 2.652 -9.188 1.00 32.23 N ATOM 916 CA LYS A 56 7.876 2.730 -9.209 1.00 32.53 C ATOM 917 C LYS A 56 8.364 3.487 -7.972 1.00 34.42 C ATOM 918 O LYS A 56 9.338 3.080 -7.339 1.00 40.14 O ATOM 919 CB LYS A 56 8.318 3.431 -10.525 1.00 2.15 C ATOM 920 CG LYS A 56 9.807 3.329 -10.926 1.00 61.35 C ATOM 921 CD LYS A 56 10.766 4.004 -9.957 1.00 65.51 C ATOM 922 CE LYS A 56 12.203 3.912 -10.444 1.00 64.20 C ATOM 923 NZ LYS A 56 12.648 2.510 -10.646 1.00 64.33 N ATOM 0 H LYS A 56 5.985 3.213 -9.911 1.00 32.23 H new ATOM 0 HA LYS A 56 8.318 1.734 -9.183 1.00 32.53 H new ATOM 0 HB2 LYS A 56 7.722 3.021 -11.340 1.00 2.15 H new ATOM 0 HB3 LYS A 56 8.064 4.488 -10.444 1.00 2.15 H new ATOM 0 HG2 LYS A 56 10.077 2.276 -11.011 1.00 61.35 H new ATOM 0 HG3 LYS A 56 9.936 3.772 -11.914 1.00 61.35 H new ATOM 0 HD2 LYS A 56 10.487 5.051 -9.837 1.00 65.51 H new ATOM 0 HD3 LYS A 56 10.682 3.537 -8.976 1.00 65.51 H new ATOM 0 HE2 LYS A 56 12.301 4.459 -11.382 1.00 64.20 H new ATOM 0 HE3 LYS A 56 12.859 4.397 -9.722 1.00 64.20 H new ATOM 0 HZ1 LYS A 56 13.679 2.489 -10.779 1.00 64.33 H new ATOM 0 HZ2 LYS A 56 12.394 1.942 -9.813 1.00 64.33 H new ATOM 0 HZ3 LYS A 56 12.183 2.116 -11.488 1.00 64.33 H new ATOM 937 N TRP A 57 7.665 4.565 -7.604 1.00 65.13 N ATOM 938 CA TRP A 57 8.107 5.363 -6.463 1.00 42.32 C ATOM 939 C TRP A 57 8.010 4.559 -5.168 1.00 14.34 C ATOM 940 O TRP A 57 8.767 4.785 -4.234 1.00 55.40 O ATOM 941 CB TRP A 57 7.366 6.733 -6.338 1.00 32.21 C ATOM 942 CG TRP A 57 5.903 6.687 -5.932 1.00 71.33 C ATOM 943 CD1 TRP A 57 4.806 6.809 -6.734 1.00 54.13 C ATOM 944 CD2 TRP A 57 5.403 6.526 -4.598 1.00 11.45 C ATOM 945 NE1 TRP A 57 3.656 6.747 -5.968 1.00 61.12 N ATOM 946 CE2 TRP A 57 4.004 6.558 -4.655 1.00 70.01 C ATOM 947 CE3 TRP A 57 6.017 6.348 -3.364 1.00 40.31 C ATOM 948 CZ2 TRP A 57 3.212 6.421 -3.506 1.00 33.31 C ATOM 949 CZ3 TRP A 57 5.244 6.213 -2.251 1.00 53.55 C ATOM 950 CH2 TRP A 57 3.855 6.250 -2.326 1.00 62.00 C ATOM 0 H TRP A 57 6.817 4.896 -8.065 1.00 65.13 H new ATOM 0 HA TRP A 57 9.153 5.607 -6.646 1.00 42.32 H new ATOM 0 HB2 TRP A 57 7.901 7.343 -5.611 1.00 32.21 H new ATOM 0 HB3 TRP A 57 7.436 7.246 -7.297 1.00 32.21 H new ATOM 0 HD1 TRP A 57 4.832 6.935 -7.806 1.00 54.13 H new ATOM 0 HE1 TRP A 57 2.703 6.829 -6.322 1.00 61.12 H new ATOM 0 HE3 TRP A 57 7.094 6.317 -3.289 1.00 40.31 H new ATOM 0 HZ2 TRP A 57 2.134 6.451 -3.560 1.00 33.31 H new ATOM 0 HZ3 TRP A 57 5.719 6.074 -1.291 1.00 53.55 H new ATOM 0 HH2 TRP A 57 3.275 6.140 -1.421 1.00 62.00 H new ATOM 961 N ILE A 58 7.070 3.620 -5.134 1.00 14.34 N ATOM 962 CA ILE A 58 6.863 2.758 -3.977 1.00 71.42 C ATOM 963 C ILE A 58 8.069 1.891 -3.731 1.00 54.41 C ATOM 964 O ILE A 58 8.637 1.874 -2.630 1.00 72.40 O ATOM 965 CB ILE A 58 5.617 1.843 -4.216 1.00 41.24 C ATOM 966 CG1 ILE A 58 4.323 2.605 -3.987 1.00 2.44 C ATOM 967 CG2 ILE A 58 5.662 0.574 -3.383 1.00 12.14 C ATOM 968 CD1 ILE A 58 4.133 3.002 -2.571 1.00 40.14 C ATOM 0 H ILE A 58 6.431 3.436 -5.907 1.00 14.34 H new ATOM 0 HA ILE A 58 6.700 3.392 -3.105 1.00 71.42 H new ATOM 0 HB ILE A 58 5.648 1.535 -5.261 1.00 41.24 H new ATOM 0 HG12 ILE A 58 4.316 3.497 -4.614 1.00 2.44 H new ATOM 0 HG13 ILE A 58 3.482 1.987 -4.302 1.00 2.44 H new ATOM 0 HG21 ILE A 58 4.775 -0.026 -3.586 1.00 12.14 H new ATOM 0 HG22 ILE A 58 6.554 0.002 -3.640 1.00 12.14 H new ATOM 0 HG23 ILE A 58 5.690 0.834 -2.325 1.00 12.14 H new ATOM 0 HD11 ILE A 58 3.192 3.543 -2.468 1.00 40.14 H new ATOM 0 HD12 ILE A 58 4.110 2.111 -1.943 1.00 40.14 H new ATOM 0 HD13 ILE A 58 4.957 3.644 -2.259 1.00 40.14 H new ATOM 980 N GLN A 59 8.481 1.213 -4.754 1.00 51.32 N ATOM 981 CA GLN A 59 9.568 0.306 -4.656 1.00 62.51 C ATOM 982 C GLN A 59 10.894 1.027 -4.529 1.00 0.24 C ATOM 983 O GLN A 59 11.782 0.561 -3.856 1.00 62.12 O ATOM 984 CB GLN A 59 9.537 -0.696 -5.794 1.00 4.22 C ATOM 985 CG GLN A 59 9.482 -0.102 -7.184 1.00 43.32 C ATOM 986 CD GLN A 59 9.327 -1.164 -8.245 1.00 72.11 C ATOM 987 OE1 GLN A 59 9.790 -1.008 -9.375 1.00 34.13 O ATOM 988 NE2 GLN A 59 8.672 -2.249 -7.890 1.00 34.52 N ATOM 0 H GLN A 59 8.067 1.277 -5.684 1.00 51.32 H new ATOM 0 HA GLN A 59 9.456 -0.264 -3.734 1.00 62.51 H new ATOM 0 HB2 GLN A 59 10.422 -1.328 -5.723 1.00 4.22 H new ATOM 0 HB3 GLN A 59 8.671 -1.344 -5.660 1.00 4.22 H new ATOM 0 HG2 GLN A 59 8.649 0.598 -7.247 1.00 43.32 H new ATOM 0 HG3 GLN A 59 10.392 0.468 -7.371 1.00 43.32 H new ATOM 0 HE21 GLN A 59 8.305 -2.336 -6.942 1.00 34.52 H new ATOM 0 HE22 GLN A 59 8.531 -3.003 -8.563 1.00 34.52 H new ATOM 997 N GLU A 60 11.002 2.201 -5.121 1.00 11.23 N ATOM 998 CA GLU A 60 12.236 2.969 -5.032 1.00 72.24 C ATOM 999 C GLU A 60 12.360 3.658 -3.652 1.00 63.41 C ATOM 1000 O GLU A 60 13.352 4.314 -3.330 1.00 5.22 O ATOM 1001 CB GLU A 60 12.356 3.948 -6.213 1.00 33.33 C ATOM 1002 CG GLU A 60 13.639 4.751 -6.237 1.00 1.10 C ATOM 1003 CD GLU A 60 13.798 5.563 -7.481 1.00 13.40 C ATOM 1004 OE1 GLU A 60 13.294 6.693 -7.540 1.00 32.14 O ATOM 1005 OE2 GLU A 60 14.456 5.084 -8.428 1.00 43.55 O ATOM 0 H GLU A 60 10.260 2.643 -5.664 1.00 11.23 H new ATOM 0 HA GLU A 60 13.083 2.288 -5.110 1.00 72.24 H new ATOM 0 HB2 GLU A 60 12.277 3.386 -7.144 1.00 33.33 H new ATOM 0 HB3 GLU A 60 11.512 4.637 -6.184 1.00 33.33 H new ATOM 0 HG2 GLU A 60 13.662 5.414 -5.372 1.00 1.10 H new ATOM 0 HG3 GLU A 60 14.487 4.073 -6.142 1.00 1.10 H new ATOM 1012 N TYR A 61 11.375 3.468 -2.847 1.00 23.24 N ATOM 1013 CA TYR A 61 11.353 4.006 -1.528 1.00 73.22 C ATOM 1014 C TYR A 61 11.425 2.845 -0.536 1.00 4.31 C ATOM 1015 O TYR A 61 12.449 2.610 0.103 1.00 61.04 O ATOM 1016 CB TYR A 61 10.065 4.833 -1.374 1.00 12.01 C ATOM 1017 CG TYR A 61 9.827 5.546 -0.056 1.00 3.31 C ATOM 1018 CD1 TYR A 61 10.811 5.680 0.919 1.00 45.15 C ATOM 1019 CD2 TYR A 61 8.583 6.094 0.195 1.00 13.20 C ATOM 1020 CE1 TYR A 61 10.548 6.344 2.107 1.00 32.44 C ATOM 1021 CE2 TYR A 61 8.308 6.755 1.361 1.00 54.04 C ATOM 1022 CZ TYR A 61 9.288 6.882 2.320 1.00 54.44 C ATOM 1023 OH TYR A 61 9.009 7.545 3.498 1.00 44.40 O ATOM 0 H TYR A 61 10.546 2.925 -3.088 1.00 23.24 H new ATOM 0 HA TYR A 61 12.201 4.662 -1.334 1.00 73.22 H new ATOM 0 HB2 TYR A 61 10.053 5.582 -2.165 1.00 12.01 H new ATOM 0 HB3 TYR A 61 9.219 4.169 -1.551 1.00 12.01 H new ATOM 0 HD1 TYR A 61 11.792 5.261 0.748 1.00 45.15 H new ATOM 0 HD2 TYR A 61 7.807 5.998 -0.550 1.00 13.20 H new ATOM 0 HE1 TYR A 61 11.317 6.441 2.859 1.00 32.44 H new ATOM 0 HE2 TYR A 61 7.327 7.175 1.528 1.00 54.04 H new ATOM 0 HH TYR A 61 8.081 7.860 3.484 1.00 44.40 H new ATOM 1033 N LEU A 62 10.380 2.080 -0.487 1.00 40.14 N ATOM 1034 CA LEU A 62 10.265 0.968 0.447 1.00 34.11 C ATOM 1035 C LEU A 62 11.137 -0.224 0.099 1.00 64.34 C ATOM 1036 O LEU A 62 11.529 -0.973 0.971 1.00 60.42 O ATOM 1037 CB LEU A 62 8.818 0.521 0.602 1.00 35.33 C ATOM 1038 CG LEU A 62 7.887 1.373 1.476 1.00 55.00 C ATOM 1039 CD1 LEU A 62 8.395 1.458 2.910 1.00 23.33 C ATOM 1040 CD2 LEU A 62 7.701 2.746 0.891 1.00 41.40 C ATOM 0 H LEU A 62 9.568 2.198 -1.093 1.00 40.14 H new ATOM 0 HA LEU A 62 10.632 1.358 1.396 1.00 34.11 H new ATOM 0 HB2 LEU A 62 8.379 0.462 -0.394 1.00 35.33 H new ATOM 0 HB3 LEU A 62 8.823 -0.490 1.008 1.00 35.33 H new ATOM 0 HG LEU A 62 6.915 0.880 1.496 1.00 55.00 H new ATOM 0 HD11 LEU A 62 7.713 2.068 3.502 1.00 23.33 H new ATOM 0 HD12 LEU A 62 8.449 0.456 3.337 1.00 23.33 H new ATOM 0 HD13 LEU A 62 9.387 1.910 2.918 1.00 23.33 H new ATOM 0 HD21 LEU A 62 7.037 3.327 1.531 1.00 41.40 H new ATOM 0 HD22 LEU A 62 8.667 3.246 0.821 1.00 41.40 H new ATOM 0 HD23 LEU A 62 7.264 2.661 -0.104 1.00 41.40 H new ATOM 1052 N GLU A 63 11.466 -0.389 -1.133 1.00 1.53 N ATOM 1053 CA GLU A 63 12.220 -1.553 -1.511 1.00 63.25 C ATOM 1054 C GLU A 63 13.644 -1.210 -1.799 1.00 23.40 C ATOM 1055 O GLU A 63 14.520 -2.036 -1.695 1.00 44.52 O ATOM 1056 CB GLU A 63 11.594 -2.331 -2.654 1.00 1.42 C ATOM 1057 CG GLU A 63 10.239 -2.922 -2.327 1.00 34.23 C ATOM 1058 CD GLU A 63 9.756 -3.833 -3.414 1.00 62.53 C ATOM 1059 OE1 GLU A 63 10.121 -5.026 -3.392 1.00 21.24 O ATOM 1060 OE2 GLU A 63 9.042 -3.380 -4.319 1.00 53.34 O ATOM 0 H GLU A 63 11.234 0.250 -1.893 1.00 1.53 H new ATOM 0 HA GLU A 63 12.199 -2.219 -0.648 1.00 63.25 H new ATOM 0 HB2 GLU A 63 11.493 -1.672 -3.516 1.00 1.42 H new ATOM 0 HB3 GLU A 63 12.269 -3.136 -2.945 1.00 1.42 H new ATOM 0 HG2 GLU A 63 10.299 -3.474 -1.389 1.00 34.23 H new ATOM 0 HG3 GLU A 63 9.518 -2.119 -2.178 1.00 34.23 H new ATOM 1067 N LYS A 64 13.873 -0.001 -2.165 1.00 32.32 N ATOM 1068 CA LYS A 64 15.195 0.421 -2.502 1.00 73.44 C ATOM 1069 C LYS A 64 15.896 0.934 -1.264 1.00 13.23 C ATOM 1070 O LYS A 64 17.079 0.722 -1.088 1.00 55.02 O ATOM 1071 CB LYS A 64 15.138 1.459 -3.663 1.00 10.00 C ATOM 1072 CG LYS A 64 16.472 1.991 -4.230 1.00 22.53 C ATOM 1073 CD LYS A 64 17.193 2.937 -3.286 1.00 42.23 C ATOM 1074 CE LYS A 64 18.507 3.401 -3.870 1.00 51.20 C ATOM 1075 NZ LYS A 64 19.221 4.296 -2.948 1.00 51.02 N ATOM 0 H LYS A 64 13.159 0.724 -2.241 1.00 32.32 H new ATOM 0 HA LYS A 64 15.785 -0.419 -2.868 1.00 73.44 H new ATOM 0 HB2 LYS A 64 14.582 1.009 -4.486 1.00 10.00 H new ATOM 0 HB3 LYS A 64 14.558 2.315 -3.317 1.00 10.00 H new ATOM 0 HG2 LYS A 64 17.124 1.148 -4.456 1.00 22.53 H new ATOM 0 HG3 LYS A 64 16.279 2.506 -5.171 1.00 22.53 H new ATOM 0 HD2 LYS A 64 16.560 3.800 -3.079 1.00 42.23 H new ATOM 0 HD3 LYS A 64 17.372 2.437 -2.334 1.00 42.23 H new ATOM 0 HE2 LYS A 64 19.131 2.537 -4.096 1.00 51.20 H new ATOM 0 HE3 LYS A 64 18.325 3.918 -4.812 1.00 51.20 H new ATOM 0 HZ1 LYS A 64 20.118 4.596 -3.380 1.00 51.02 H new ATOM 0 HZ2 LYS A 64 18.635 5.132 -2.752 1.00 51.02 H new ATOM 0 HZ3 LYS A 64 19.416 3.794 -2.058 1.00 51.02 H new ATOM 1089 N ALA A 65 15.156 1.569 -0.387 1.00 25.20 N ATOM 1090 CA ALA A 65 15.775 2.134 0.802 1.00 51.44 C ATOM 1091 C ALA A 65 15.520 1.281 2.027 1.00 3.02 C ATOM 1092 O ALA A 65 16.414 1.068 2.836 1.00 21.05 O ATOM 1093 CB ALA A 65 15.318 3.568 1.032 1.00 20.14 C ATOM 0 H ALA A 65 14.149 1.709 -0.464 1.00 25.20 H new ATOM 0 HA ALA A 65 16.851 2.146 0.630 1.00 51.44 H new ATOM 0 HB1 ALA A 65 15.797 3.963 1.928 1.00 20.14 H new ATOM 0 HB2 ALA A 65 15.593 4.180 0.173 1.00 20.14 H new ATOM 0 HB3 ALA A 65 14.236 3.589 1.160 1.00 20.14 H new ATOM 1099 N LEU A 66 14.319 0.786 2.157 1.00 41.43 N ATOM 1100 CA LEU A 66 13.962 -0.022 3.322 1.00 60.34 C ATOM 1101 C LEU A 66 14.348 -1.468 3.167 1.00 72.43 C ATOM 1102 O LEU A 66 14.605 -2.160 4.149 1.00 4.41 O ATOM 1103 CB LEU A 66 12.461 0.090 3.675 1.00 1.13 C ATOM 1104 CG LEU A 66 11.974 1.370 4.406 1.00 15.43 C ATOM 1105 CD1 LEU A 66 12.665 1.528 5.750 1.00 31.34 C ATOM 1106 CD2 LEU A 66 12.159 2.626 3.558 1.00 34.04 C ATOM 0 H LEU A 66 13.566 0.919 1.482 1.00 41.43 H new ATOM 0 HA LEU A 66 14.540 0.391 4.148 1.00 60.34 H new ATOM 0 HB2 LEU A 66 11.893 -0.001 2.749 1.00 1.13 H new ATOM 0 HB3 LEU A 66 12.200 -0.768 4.295 1.00 1.13 H new ATOM 0 HG LEU A 66 10.904 1.247 4.576 1.00 15.43 H new ATOM 0 HD11 LEU A 66 12.305 2.433 6.240 1.00 31.34 H new ATOM 0 HD12 LEU A 66 12.444 0.664 6.376 1.00 31.34 H new ATOM 0 HD13 LEU A 66 13.742 1.601 5.599 1.00 31.34 H new ATOM 0 HD21 LEU A 66 11.804 3.495 4.112 1.00 34.04 H new ATOM 0 HD22 LEU A 66 13.215 2.753 3.322 1.00 34.04 H new ATOM 0 HD23 LEU A 66 11.590 2.528 2.634 1.00 34.04 H new ATOM 1118 N ASN A 67 14.416 -1.921 1.966 1.00 74.44 N ATOM 1119 CA ASN A 67 14.654 -3.321 1.736 1.00 53.24 C ATOM 1120 C ASN A 67 16.050 -3.519 1.189 1.00 43.04 C ATOM 1121 O ASN A 67 16.823 -4.316 1.716 1.00 4.54 O ATOM 1122 CB ASN A 67 13.608 -3.821 0.762 1.00 24.13 C ATOM 1123 CG ASN A 67 13.403 -5.320 0.762 1.00 55.24 C ATOM 1124 OD1 ASN A 67 14.325 -6.112 0.952 1.00 2.55 O ATOM 1125 ND2 ASN A 67 12.165 -5.707 0.618 1.00 10.32 N ATOM 0 H ASN A 67 14.312 -1.355 1.124 1.00 74.44 H new ATOM 0 HA ASN A 67 14.580 -3.885 2.666 1.00 53.24 H new ATOM 0 HB2 ASN A 67 12.658 -3.339 0.992 1.00 24.13 H new ATOM 0 HB3 ASN A 67 13.889 -3.507 -0.243 1.00 24.13 H new ATOM 0 HD21 ASN A 67 11.932 -6.699 0.661 1.00 10.32 H new ATOM 0 HD22 ASN A 67 11.430 -5.017 0.462 1.00 10.32 H new ATOM 1132 N LYS A 68 16.362 -2.754 0.156 1.00 32.42 N ATOM 1133 CA LYS A 68 17.641 -2.791 -0.534 1.00 70.22 C ATOM 1134 C LYS A 68 17.870 -4.166 -1.149 1.00 43.01 C ATOM 1135 O LYS A 68 18.596 -4.984 -0.568 1.00 36.91 O ATOM 1136 CB LYS A 68 18.800 -2.377 0.399 1.00 73.14 C ATOM 1137 CG LYS A 68 18.684 -0.965 0.935 1.00 0.11 C ATOM 1138 CD LYS A 68 19.837 -0.618 1.849 1.00 14.34 C ATOM 1139 CE LYS A 68 19.719 0.808 2.359 1.00 44.13 C ATOM 1140 NZ LYS A 68 20.835 1.173 3.253 1.00 15.22 N ATOM 1141 OXT LYS A 68 17.275 -4.454 -2.204 1.00 36.91 O ATOM 0 H LYS A 68 15.714 -2.071 -0.237 1.00 32.42 H new ATOM 0 HA LYS A 68 17.616 -2.061 -1.343 1.00 70.22 H new ATOM 0 HB2 LYS A 68 18.843 -3.071 1.238 1.00 73.14 H new ATOM 0 HB3 LYS A 68 19.741 -2.473 -0.143 1.00 73.14 H new ATOM 0 HG2 LYS A 68 18.654 -0.261 0.103 1.00 0.11 H new ATOM 0 HG3 LYS A 68 17.745 -0.857 1.477 1.00 0.11 H new ATOM 0 HD2 LYS A 68 19.858 -1.309 2.692 1.00 14.34 H new ATOM 0 HD3 LYS A 68 20.779 -0.740 1.314 1.00 14.34 H new ATOM 0 HE2 LYS A 68 19.694 1.494 1.512 1.00 44.13 H new ATOM 0 HE3 LYS A 68 18.775 0.925 2.892 1.00 44.13 H new ATOM 0 HZ1 LYS A 68 20.714 2.154 3.577 1.00 15.22 H new ATOM 0 HZ2 LYS A 68 20.844 0.536 4.075 1.00 15.22 H new ATOM 0 HZ3 LYS A 68 21.735 1.087 2.738 1.00 15.22 H new