USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 511 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 THR OG1 : rot 121:sc= 0.503 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -4.46! C(o=-4.5!,f=-4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.45) USER MOD Single : A 22 ASN : amide:sc= -0.0811 K(o=-0.081,f=-0.88) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= -1.22 (180deg=-1.54) USER MOD Single : A 30 ASN : amide:sc= -0.0896 X(o=-0.09,f=-0.2) USER MOD Single : A 33 ASN : amide:sc= -0.366 X(o=-0.37,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.0647 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=-0.33) USER MOD Single : A 45 ASN :FLIP amide:sc= -1.5 F(o=-2.2!,f=-1.5) USER MOD Single : A 46 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.2) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0.228 K(o=0.23,f=-0.33) 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=-0.00364 X(o=-0.0036,f=-0.016) USER MOD Single : A 68 LYS NZ :NH3+ -137:sc= -1.18 (180deg=-3.35!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 10 -4.661 -9.647 -6.205 1.00 65.23 N ATOM 150 CA PRO A 10 -3.209 -9.602 -6.027 1.00 74.42 C ATOM 151 C PRO A 10 -2.825 -9.703 -4.548 1.00 13.11 C ATOM 152 O PRO A 10 -1.849 -10.376 -4.185 1.00 11.12 O ATOM 153 CB PRO A 10 -2.800 -8.231 -6.625 1.00 24.45 C ATOM 154 CG PRO A 10 -3.950 -7.839 -7.491 1.00 71.12 C ATOM 155 CD PRO A 10 -5.173 -8.439 -6.864 1.00 42.23 C ATOM 0 HA PRO A 10 -2.703 -10.436 -6.513 1.00 74.42 H new ATOM 0 HB2 PRO A 10 -2.624 -7.494 -5.842 1.00 24.45 H new ATOM 0 HB3 PRO A 10 -1.878 -8.309 -7.202 1.00 24.45 H new ATOM 0 HG2 PRO A 10 -4.038 -6.754 -7.554 1.00 71.12 H new ATOM 0 HG3 PRO A 10 -3.814 -8.207 -8.508 1.00 71.12 H new ATOM 0 HD2 PRO A 10 -5.634 -7.757 -6.150 1.00 42.23 H new ATOM 0 HD3 PRO A 10 -5.930 -8.679 -7.610 1.00 42.23 H new ATOM 163 N CYS A 11 -3.611 -9.076 -3.692 1.00 30.45 N ATOM 164 CA CYS A 11 -3.344 -9.102 -2.280 1.00 21.43 C ATOM 165 C CYS A 11 -4.563 -9.456 -1.470 1.00 34.25 C ATOM 166 O CYS A 11 -5.539 -8.715 -1.426 1.00 63.30 O ATOM 167 CB CYS A 11 -2.729 -7.797 -1.798 1.00 2.34 C ATOM 168 SG CYS A 11 -1.050 -7.506 -2.413 1.00 11.24 S ATOM 0 H CYS A 11 -4.439 -8.544 -3.958 1.00 30.45 H new ATOM 0 HA CYS A 11 -2.613 -9.895 -2.122 1.00 21.43 H new ATOM 0 HB2 CYS A 11 -3.367 -6.970 -2.108 1.00 2.34 H new ATOM 0 HB3 CYS A 11 -2.712 -7.796 -0.708 1.00 2.34 H new ATOM 173 N ARG A 12 -4.505 -10.608 -0.863 1.00 31.43 N ATOM 174 CA ARG A 12 -5.533 -11.072 0.042 1.00 0.25 C ATOM 175 C ARG A 12 -5.230 -10.508 1.411 1.00 30.13 C ATOM 176 O ARG A 12 -6.062 -9.849 2.046 1.00 60.10 O ATOM 177 CB ARG A 12 -5.469 -12.585 0.123 1.00 23.21 C ATOM 178 CG ARG A 12 -5.746 -13.305 -1.177 1.00 2.22 C ATOM 179 CD ARG A 12 -5.422 -14.772 -1.029 1.00 61.13 C ATOM 180 NE ARG A 12 -3.971 -14.978 -0.814 1.00 64.20 N ATOM 181 CZ ARG A 12 -3.423 -15.927 -0.035 1.00 32.53 C ATOM 182 NH1 ARG A 12 -4.187 -16.704 0.707 1.00 44.52 N ATOM 183 NH2 ARG A 12 -2.104 -16.071 0.007 1.00 15.14 N ATOM 0 H ARG A 12 -3.733 -11.265 -0.981 1.00 31.43 H new ATOM 0 HA ARG A 12 -6.518 -10.758 -0.303 1.00 0.25 H new ATOM 0 HB2 ARG A 12 -4.479 -12.874 0.477 1.00 23.21 H new ATOM 0 HB3 ARG A 12 -6.187 -12.925 0.870 1.00 23.21 H new ATOM 0 HG2 ARG A 12 -6.792 -13.181 -1.456 1.00 2.22 H new ATOM 0 HG3 ARG A 12 -5.148 -12.870 -1.978 1.00 2.22 H new ATOM 0 HD2 ARG A 12 -5.980 -15.188 -0.190 1.00 61.13 H new ATOM 0 HD3 ARG A 12 -5.741 -15.310 -1.922 1.00 61.13 H new ATOM 0 HE ARG A 12 -3.333 -14.346 -1.298 1.00 64.20 H new ATOM 0 HH11 ARG A 12 -5.200 -16.587 0.692 1.00 44.52 H new ATOM 0 HH12 ARG A 12 -3.765 -17.422 1.296 1.00 44.52 H new ATOM 0 HH21 ARG A 12 -1.506 -15.462 -0.552 1.00 15.14 H new ATOM 0 HH22 ARG A 12 -1.688 -16.791 0.598 1.00 15.14 H new ATOM 197 N PHE A 13 -4.019 -10.752 1.831 1.00 65.14 N ATOM 198 CA PHE A 13 -3.519 -10.319 3.100 1.00 12.40 C ATOM 199 C PHE A 13 -2.709 -9.053 2.912 1.00 3.52 C ATOM 200 O PHE A 13 -2.211 -8.783 1.816 1.00 32.52 O ATOM 201 CB PHE A 13 -2.631 -11.424 3.713 1.00 33.20 C ATOM 202 CG PHE A 13 -1.470 -11.827 2.826 1.00 32.32 C ATOM 203 CD1 PHE A 13 -0.252 -11.164 2.898 1.00 60.30 C ATOM 204 CD2 PHE A 13 -1.609 -12.860 1.913 1.00 43.53 C ATOM 205 CE1 PHE A 13 0.795 -11.525 2.079 1.00 53.40 C ATOM 206 CE2 PHE A 13 -0.565 -13.221 1.094 1.00 62.32 C ATOM 207 CZ PHE A 13 0.636 -12.554 1.175 1.00 50.51 C ATOM 0 H PHE A 13 -3.336 -11.273 1.281 1.00 65.14 H new ATOM 0 HA PHE A 13 -4.353 -10.119 3.773 1.00 12.40 H new ATOM 0 HB2 PHE A 13 -2.243 -11.078 4.671 1.00 33.20 H new ATOM 0 HB3 PHE A 13 -3.245 -12.302 3.916 1.00 33.20 H new ATOM 0 HD1 PHE A 13 -0.124 -10.357 3.604 1.00 60.30 H new ATOM 0 HD2 PHE A 13 -2.549 -13.388 1.844 1.00 43.53 H new ATOM 0 HE1 PHE A 13 1.738 -11.003 2.145 1.00 53.40 H new ATOM 0 HE2 PHE A 13 -0.688 -14.028 0.387 1.00 62.32 H new ATOM 0 HZ PHE A 13 1.455 -12.837 0.530 1.00 50.51 H new ATOM 217 N PHE A 14 -2.618 -8.282 3.942 1.00 30.33 N ATOM 218 CA PHE A 14 -1.831 -7.084 3.959 1.00 13.25 C ATOM 219 C PHE A 14 -1.077 -7.061 5.264 1.00 52.04 C ATOM 220 O PHE A 14 -1.549 -7.615 6.262 1.00 72.21 O ATOM 221 CB PHE A 14 -2.721 -5.859 3.879 1.00 4.45 C ATOM 222 CG PHE A 14 -3.668 -5.816 2.715 1.00 21.53 C ATOM 223 CD1 PHE A 14 -3.238 -5.432 1.468 1.00 71.33 C ATOM 224 CD2 PHE A 14 -5.001 -6.150 2.885 1.00 53.40 C ATOM 225 CE1 PHE A 14 -4.112 -5.381 0.408 1.00 43.13 C ATOM 226 CE2 PHE A 14 -5.882 -6.103 1.830 1.00 74.30 C ATOM 227 CZ PHE A 14 -5.438 -5.719 0.589 1.00 20.15 C ATOM 0 H PHE A 14 -3.100 -8.468 4.822 1.00 30.33 H new ATOM 0 HA PHE A 14 -1.153 -7.071 3.105 1.00 13.25 H new ATOM 0 HB2 PHE A 14 -3.302 -5.794 4.799 1.00 4.45 H new ATOM 0 HB3 PHE A 14 -2.086 -4.974 3.840 1.00 4.45 H new ATOM 0 HD1 PHE A 14 -2.202 -5.167 1.319 1.00 71.33 H new ATOM 0 HD2 PHE A 14 -5.354 -6.452 3.860 1.00 53.40 H new ATOM 0 HE1 PHE A 14 -3.761 -5.076 -0.567 1.00 43.13 H new ATOM 0 HE2 PHE A 14 -6.919 -6.367 1.977 1.00 74.30 H new ATOM 0 HZ PHE A 14 -6.125 -5.681 -0.244 1.00 20.15 H new ATOM 237 N GLU A 15 0.063 -6.470 5.274 1.00 72.42 N ATOM 238 CA GLU A 15 0.824 -6.362 6.472 1.00 31.53 C ATOM 239 C GLU A 15 0.485 -5.086 7.187 1.00 23.42 C ATOM 240 O GLU A 15 0.355 -4.020 6.572 1.00 75.42 O ATOM 241 CB GLU A 15 2.321 -6.371 6.189 1.00 21.50 C ATOM 242 CG GLU A 15 2.840 -7.614 5.533 1.00 70.15 C ATOM 243 CD GLU A 15 2.680 -8.847 6.378 1.00 62.11 C ATOM 244 OE1 GLU A 15 3.537 -9.098 7.241 1.00 73.35 O ATOM 245 OE2 GLU A 15 1.713 -9.584 6.191 1.00 60.05 O ATOM 0 H GLU A 15 0.497 -6.047 4.454 1.00 72.42 H new ATOM 0 HA GLU A 15 0.575 -7.224 7.091 1.00 31.53 H new ATOM 0 HB2 GLU A 15 2.559 -5.518 5.554 1.00 21.50 H new ATOM 0 HB3 GLU A 15 2.853 -6.227 7.129 1.00 21.50 H new ATOM 0 HG2 GLU A 15 2.319 -7.761 4.587 1.00 70.15 H new ATOM 0 HG3 GLU A 15 3.896 -7.478 5.298 1.00 70.15 H new ATOM 252 N SER A 16 0.320 -5.198 8.460 1.00 3.44 N ATOM 253 CA SER A 16 0.141 -4.056 9.315 1.00 42.33 C ATOM 254 C SER A 16 1.424 -3.878 10.153 1.00 51.43 C ATOM 255 O SER A 16 1.565 -2.956 10.960 1.00 13.32 O ATOM 256 CB SER A 16 -1.105 -4.230 10.194 1.00 65.42 C ATOM 257 OG SER A 16 -2.286 -4.337 9.386 1.00 31.42 O ATOM 0 H SER A 16 0.304 -6.092 8.951 1.00 3.44 H new ATOM 0 HA SER A 16 -0.023 -3.156 8.723 1.00 42.33 H new ATOM 0 HB2 SER A 16 -0.999 -5.122 10.811 1.00 65.42 H new ATOM 0 HB3 SER A 16 -1.198 -3.382 10.873 1.00 65.42 H new ATOM 0 HG SER A 16 -3.069 -4.449 9.964 1.00 31.42 H new ATOM 263 N HIS A 17 2.365 -4.773 9.880 1.00 72.41 N ATOM 264 CA HIS A 17 3.674 -4.856 10.521 1.00 63.42 C ATOM 265 C HIS A 17 4.697 -3.998 9.751 1.00 22.13 C ATOM 266 O HIS A 17 5.898 -4.075 9.980 1.00 11.54 O ATOM 267 CB HIS A 17 4.088 -6.344 10.486 1.00 44.12 C ATOM 268 CG HIS A 17 5.382 -6.665 11.139 1.00 54.42 C ATOM 269 ND1 HIS A 17 6.522 -6.919 10.432 1.00 31.41 N ATOM 270 CD2 HIS A 17 5.715 -6.771 12.434 1.00 3.32 C ATOM 271 CE1 HIS A 17 7.495 -7.156 11.257 1.00 62.10 C ATOM 272 NE2 HIS A 17 7.040 -7.078 12.478 1.00 24.13 N ATOM 0 H HIS A 17 2.231 -5.495 9.172 1.00 72.41 H new ATOM 0 HA HIS A 17 3.637 -4.484 11.545 1.00 63.42 H new ATOM 0 HB2 HIS A 17 3.305 -6.932 10.964 1.00 44.12 H new ATOM 0 HB3 HIS A 17 4.137 -6.665 9.445 1.00 44.12 H new ATOM 0 HD2 HIS A 17 5.057 -6.638 13.280 1.00 3.32 H new ATOM 0 HE1 HIS A 17 8.514 -7.381 10.979 1.00 62.10 H new ATOM 0 HE2 HIS A 17 7.588 -7.223 13.326 1.00 24.13 H new ATOM 281 N VAL A 18 4.218 -3.168 8.865 1.00 62.54 N ATOM 282 CA VAL A 18 5.107 -2.413 8.020 1.00 1.45 C ATOM 283 C VAL A 18 5.530 -1.107 8.664 1.00 52.21 C ATOM 284 O VAL A 18 4.691 -0.284 9.035 1.00 12.12 O ATOM 285 CB VAL A 18 4.490 -2.111 6.643 1.00 21.20 C ATOM 286 CG1 VAL A 18 5.532 -1.469 5.729 1.00 40.24 C ATOM 287 CG2 VAL A 18 3.923 -3.368 6.013 1.00 10.33 C ATOM 0 H VAL A 18 3.225 -2.997 8.709 1.00 62.54 H new ATOM 0 HA VAL A 18 5.984 -3.046 7.882 1.00 1.45 H new ATOM 0 HB VAL A 18 3.668 -1.409 6.781 1.00 21.20 H new ATOM 0 HG11 VAL A 18 5.084 -1.260 4.757 1.00 40.24 H new ATOM 0 HG12 VAL A 18 5.883 -0.538 6.175 1.00 40.24 H new ATOM 0 HG13 VAL A 18 6.373 -2.150 5.602 1.00 40.24 H new ATOM 0 HG21 VAL A 18 3.493 -3.126 5.041 1.00 10.33 H new ATOM 0 HG22 VAL A 18 4.719 -4.102 5.885 1.00 10.33 H new ATOM 0 HG23 VAL A 18 3.149 -3.781 6.659 1.00 10.33 H new ATOM 297 N ALA A 19 6.815 -0.942 8.811 1.00 42.30 N ATOM 298 CA ALA A 19 7.398 0.290 9.266 1.00 42.03 C ATOM 299 C ALA A 19 7.869 1.031 8.031 1.00 10.44 C ATOM 300 O ALA A 19 8.452 0.409 7.135 1.00 31.44 O ATOM 301 CB ALA A 19 8.580 -0.006 10.183 1.00 4.25 C ATOM 0 H ALA A 19 7.499 -1.673 8.615 1.00 42.30 H new ATOM 0 HA ALA A 19 6.678 0.885 9.827 1.00 42.03 H new ATOM 0 HB1 ALA A 19 9.019 0.931 10.525 1.00 4.25 H new ATOM 0 HB2 ALA A 19 8.238 -0.582 11.043 1.00 4.25 H new ATOM 0 HB3 ALA A 19 9.329 -0.579 9.637 1.00 4.25 H new ATOM 307 N ARG A 20 7.629 2.331 7.948 1.00 73.43 N ATOM 308 CA ARG A 20 8.022 3.069 6.747 1.00 31.40 C ATOM 309 C ARG A 20 9.535 3.126 6.598 1.00 23.10 C ATOM 310 O ARG A 20 10.065 3.175 5.493 1.00 65.11 O ATOM 311 CB ARG A 20 7.404 4.463 6.683 1.00 52.24 C ATOM 312 CG ARG A 20 7.725 5.188 5.384 1.00 51.21 C ATOM 313 CD ARG A 20 6.960 6.473 5.257 1.00 1.12 C ATOM 314 NE ARG A 20 7.190 7.111 3.963 1.00 73.14 N ATOM 315 CZ ARG A 20 6.476 8.130 3.475 1.00 14.31 C ATOM 316 NH1 ARG A 20 5.518 8.691 4.209 1.00 74.21 N ATOM 317 NH2 ARG A 20 6.724 8.582 2.251 1.00 15.14 N ATOM 0 H ARG A 20 7.177 2.888 8.673 1.00 73.43 H new ATOM 0 HA ARG A 20 7.622 2.513 5.899 1.00 31.40 H new ATOM 0 HB2 ARG A 20 6.322 4.382 6.791 1.00 52.24 H new ATOM 0 HB3 ARG A 20 7.765 5.055 7.524 1.00 52.24 H new ATOM 0 HG2 ARG A 20 8.794 5.396 5.339 1.00 51.21 H new ATOM 0 HG3 ARG A 20 7.490 4.541 4.539 1.00 51.21 H new ATOM 0 HD2 ARG A 20 5.895 6.277 5.382 1.00 1.12 H new ATOM 0 HD3 ARG A 20 7.255 7.153 6.056 1.00 1.12 H new ATOM 0 HE ARG A 20 7.953 6.752 3.389 1.00 73.14 H new ATOM 0 HH11 ARG A 20 5.326 8.344 5.149 1.00 74.21 H new ATOM 0 HH12 ARG A 20 4.976 9.468 3.832 1.00 74.21 H new ATOM 0 HH21 ARG A 20 7.457 8.152 1.687 1.00 15.14 H new ATOM 0 HH22 ARG A 20 6.181 9.359 1.875 1.00 15.14 H new ATOM 331 N ALA A 21 10.220 3.072 7.707 1.00 35.34 N ATOM 332 CA ALA A 21 11.672 3.051 7.718 1.00 63.22 C ATOM 333 C ALA A 21 12.212 1.741 7.116 1.00 5.54 C ATOM 334 O ALA A 21 13.393 1.641 6.769 1.00 22.15 O ATOM 335 CB ALA A 21 12.167 3.208 9.148 1.00 4.41 C ATOM 0 H ALA A 21 9.795 3.041 8.634 1.00 35.34 H new ATOM 0 HA ALA A 21 12.037 3.877 7.108 1.00 63.22 H new ATOM 0 HB1 ALA A 21 13.257 3.193 9.160 1.00 4.41 H new ATOM 0 HB2 ALA A 21 11.813 4.156 9.554 1.00 4.41 H new ATOM 0 HB3 ALA A 21 11.786 2.388 9.757 1.00 4.41 H new ATOM 341 N ASN A 22 11.342 0.758 6.970 1.00 41.31 N ATOM 342 CA ASN A 22 11.734 -0.559 6.511 1.00 23.22 C ATOM 343 C ASN A 22 11.189 -0.855 5.097 1.00 42.32 C ATOM 344 O ASN A 22 11.461 -1.894 4.536 1.00 43.11 O ATOM 345 CB ASN A 22 11.240 -1.606 7.539 1.00 72.12 C ATOM 346 CG ASN A 22 11.644 -3.057 7.264 1.00 73.21 C ATOM 347 OD1 ASN A 22 12.695 -3.349 6.659 1.00 21.32 O ATOM 348 ND2 ASN A 22 10.817 -3.972 7.714 1.00 60.23 N ATOM 0 H ASN A 22 10.345 0.852 7.166 1.00 41.31 H new ATOM 0 HA ASN A 22 12.820 -0.606 6.436 1.00 23.22 H new ATOM 0 HB2 ASN A 22 11.615 -1.325 8.523 1.00 72.12 H new ATOM 0 HB3 ASN A 22 10.152 -1.555 7.586 1.00 72.12 H new ATOM 0 HD21 ASN A 22 11.025 -4.961 7.573 1.00 60.23 H new ATOM 0 HD22 ASN A 22 9.967 -3.694 8.204 1.00 60.23 H new ATOM 355 N VAL A 23 10.438 0.065 4.511 1.00 22.53 N ATOM 356 CA VAL A 23 9.899 -0.177 3.170 1.00 72.34 C ATOM 357 C VAL A 23 10.755 0.523 2.091 1.00 42.23 C ATOM 358 O VAL A 23 11.193 1.667 2.275 1.00 31.12 O ATOM 359 CB VAL A 23 8.405 0.252 3.053 1.00 22.12 C ATOM 360 CG1 VAL A 23 8.222 1.748 3.247 1.00 44.31 C ATOM 361 CG2 VAL A 23 7.821 -0.196 1.734 1.00 12.22 C ATOM 0 H VAL A 23 10.190 0.964 4.924 1.00 22.53 H new ATOM 0 HA VAL A 23 9.943 -1.253 2.999 1.00 72.34 H new ATOM 0 HB VAL A 23 7.863 -0.244 3.858 1.00 22.12 H new ATOM 0 HG11 VAL A 23 7.165 2.000 3.157 1.00 44.31 H new ATOM 0 HG12 VAL A 23 8.580 2.033 4.236 1.00 44.31 H new ATOM 0 HG13 VAL A 23 8.789 2.286 2.487 1.00 44.31 H new ATOM 0 HG21 VAL A 23 6.778 0.114 1.674 1.00 12.22 H new ATOM 0 HG22 VAL A 23 8.382 0.256 0.916 1.00 12.22 H new ATOM 0 HG23 VAL A 23 7.882 -1.282 1.659 1.00 12.22 H new ATOM 371 N LYS A 24 11.019 -0.173 0.984 1.00 72.11 N ATOM 372 CA LYS A 24 11.841 0.391 -0.086 1.00 72.32 C ATOM 373 C LYS A 24 11.013 0.995 -1.207 1.00 10.15 C ATOM 374 O LYS A 24 11.366 2.038 -1.759 1.00 11.00 O ATOM 375 CB LYS A 24 12.778 -0.655 -0.724 1.00 54.10 C ATOM 376 CG LYS A 24 12.061 -1.819 -1.399 1.00 11.13 C ATOM 377 CD LYS A 24 12.946 -2.552 -2.387 1.00 10.35 C ATOM 378 CE LYS A 24 13.400 -1.607 -3.492 1.00 35.14 C ATOM 379 NZ LYS A 24 14.161 -2.302 -4.550 1.00 75.23 N ATOM 0 H LYS A 24 10.679 -1.118 0.806 1.00 72.11 H new ATOM 0 HA LYS A 24 12.425 1.170 0.405 1.00 72.32 H new ATOM 0 HB2 LYS A 24 13.409 -0.157 -1.460 1.00 54.10 H new ATOM 0 HB3 LYS A 24 13.439 -1.050 0.047 1.00 54.10 H new ATOM 0 HG2 LYS A 24 11.715 -2.518 -0.638 1.00 11.13 H new ATOM 0 HG3 LYS A 24 11.177 -1.446 -1.916 1.00 11.13 H new ATOM 0 HD2 LYS A 24 13.814 -2.964 -1.872 1.00 10.35 H new ATOM 0 HD3 LYS A 24 12.403 -3.393 -2.818 1.00 10.35 H new ATOM 0 HE2 LYS A 24 12.529 -1.123 -3.933 1.00 35.14 H new ATOM 0 HE3 LYS A 24 14.018 -0.819 -3.061 1.00 35.14 H new ATOM 0 HZ1 LYS A 24 14.448 -1.617 -5.278 1.00 75.23 H new ATOM 0 HZ2 LYS A 24 15.008 -2.742 -4.136 1.00 75.23 H new ATOM 0 HZ3 LYS A 24 13.564 -3.037 -4.981 1.00 75.23 H new ATOM 393 N HIS A 25 9.931 0.348 -1.543 1.00 70.51 N ATOM 394 CA HIS A 25 9.190 0.681 -2.735 1.00 43.51 C ATOM 395 C HIS A 25 7.737 0.303 -2.583 1.00 4.23 C ATOM 396 O HIS A 25 7.425 -0.833 -2.271 1.00 23.43 O ATOM 397 CB HIS A 25 9.853 -0.083 -3.909 1.00 42.05 C ATOM 398 CG HIS A 25 9.183 -0.025 -5.253 1.00 44.52 C ATOM 399 ND1 HIS A 25 8.547 1.086 -5.768 1.00 62.11 N ATOM 400 CD2 HIS A 25 9.060 -0.984 -6.181 1.00 3.01 C ATOM 401 CE1 HIS A 25 8.058 0.792 -6.958 1.00 23.22 C ATOM 402 NE2 HIS A 25 8.355 -0.456 -7.231 1.00 51.51 N ATOM 0 H HIS A 25 9.537 -0.422 -1.003 1.00 70.51 H new ATOM 0 HA HIS A 25 9.214 1.755 -2.922 1.00 43.51 H new ATOM 0 HB2 HIS A 25 10.868 0.297 -4.025 1.00 42.05 H new ATOM 0 HB3 HIS A 25 9.936 -1.131 -3.622 1.00 42.05 H new ATOM 0 HD2 HIS A 25 9.446 -1.990 -6.114 1.00 3.01 H new ATOM 0 HE1 HIS A 25 7.507 1.465 -7.598 1.00 23.22 H new ATOM 0 HE2 HIS A 25 8.102 -0.953 -8.085 1.00 51.51 H new ATOM 411 N LEU A 26 6.877 1.265 -2.791 1.00 53.13 N ATOM 412 CA LEU A 26 5.445 1.071 -2.726 1.00 44.53 C ATOM 413 C LEU A 26 4.902 0.985 -4.150 1.00 44.42 C ATOM 414 O LEU A 26 5.301 1.770 -5.018 1.00 40.21 O ATOM 415 CB LEU A 26 4.801 2.272 -2.036 1.00 31.31 C ATOM 416 CG LEU A 26 5.254 2.596 -0.603 1.00 35.23 C ATOM 417 CD1 LEU A 26 4.612 3.885 -0.125 1.00 54.24 C ATOM 418 CD2 LEU A 26 4.894 1.476 0.341 1.00 71.33 C ATOM 0 H LEU A 26 7.152 2.222 -3.014 1.00 53.13 H new ATOM 0 HA LEU A 26 5.221 0.160 -2.171 1.00 44.53 H new ATOM 0 HB2 LEU A 26 4.983 3.152 -2.653 1.00 31.31 H new ATOM 0 HB3 LEU A 26 3.723 2.112 -2.020 1.00 31.31 H new ATOM 0 HG LEU A 26 6.338 2.714 -0.613 1.00 35.23 H new ATOM 0 HD11 LEU A 26 4.942 4.101 0.891 1.00 54.24 H new ATOM 0 HD12 LEU A 26 4.904 4.703 -0.783 1.00 54.24 H new ATOM 0 HD13 LEU A 26 3.527 3.778 -0.139 1.00 54.24 H new ATOM 0 HD21 LEU A 26 5.225 1.729 1.348 1.00 71.33 H new ATOM 0 HD22 LEU A 26 3.814 1.332 0.339 1.00 71.33 H new ATOM 0 HD23 LEU A 26 5.383 0.557 0.018 1.00 71.33 H new ATOM 430 N LYS A 27 4.037 0.045 -4.388 1.00 73.30 N ATOM 431 CA LYS A 27 3.415 -0.143 -5.676 1.00 54.22 C ATOM 432 C LYS A 27 1.971 -0.583 -5.425 1.00 22.51 C ATOM 433 O LYS A 27 1.702 -1.741 -5.138 1.00 13.43 O ATOM 434 CB LYS A 27 4.243 -1.188 -6.470 1.00 41.24 C ATOM 435 CG LYS A 27 3.926 -1.334 -7.963 1.00 3.14 C ATOM 436 CD LYS A 27 2.783 -2.295 -8.262 1.00 61.14 C ATOM 437 CE LYS A 27 3.180 -3.730 -7.927 1.00 41.15 C ATOM 438 NZ LYS A 27 2.154 -4.711 -8.332 1.00 32.22 N ATOM 0 H LYS A 27 3.735 -0.628 -3.684 1.00 73.30 H new ATOM 0 HA LYS A 27 3.392 0.768 -6.274 1.00 54.22 H new ATOM 0 HB2 LYS A 27 5.298 -0.932 -6.371 1.00 41.24 H new ATOM 0 HB3 LYS A 27 4.105 -2.160 -5.997 1.00 41.24 H new ATOM 0 HG2 LYS A 27 3.678 -0.353 -8.369 1.00 3.14 H new ATOM 0 HG3 LYS A 27 4.821 -1.677 -8.482 1.00 3.14 H new ATOM 0 HD2 LYS A 27 1.903 -2.012 -7.684 1.00 61.14 H new ATOM 0 HD3 LYS A 27 2.509 -2.225 -9.315 1.00 61.14 H new ATOM 0 HE2 LYS A 27 4.121 -3.968 -8.423 1.00 41.15 H new ATOM 0 HE3 LYS A 27 3.355 -3.814 -6.854 1.00 41.15 H new ATOM 0 HZ1 LYS A 27 2.549 -5.671 -8.272 1.00 32.22 H new ATOM 0 HZ2 LYS A 27 1.332 -4.635 -7.699 1.00 32.22 H new ATOM 0 HZ3 LYS A 27 1.857 -4.519 -9.310 1.00 32.22 H new ATOM 452 N ILE A 28 1.069 0.360 -5.467 1.00 50.45 N ATOM 453 CA ILE A 28 -0.322 0.106 -5.094 1.00 44.32 C ATOM 454 C ILE A 28 -1.184 -0.241 -6.320 1.00 73.02 C ATOM 455 O ILE A 28 -1.068 0.394 -7.366 1.00 22.54 O ATOM 456 CB ILE A 28 -0.938 1.326 -4.347 1.00 75.31 C ATOM 457 CG1 ILE A 28 -0.019 1.742 -3.198 1.00 55.53 C ATOM 458 CG2 ILE A 28 -2.299 0.945 -3.781 1.00 23.21 C ATOM 459 CD1 ILE A 28 -0.533 2.890 -2.350 1.00 55.02 C ATOM 0 H ILE A 28 1.260 1.320 -5.755 1.00 50.45 H new ATOM 0 HA ILE A 28 -0.317 -0.752 -4.422 1.00 44.32 H new ATOM 0 HB ILE A 28 -1.050 2.154 -5.047 1.00 75.31 H new ATOM 0 HG12 ILE A 28 0.145 0.879 -2.553 1.00 55.53 H new ATOM 0 HG13 ILE A 28 0.951 2.021 -3.611 1.00 55.53 H new ATOM 0 HG21 ILE A 28 -2.728 1.800 -3.259 1.00 23.21 H new ATOM 0 HG22 ILE A 28 -2.961 0.647 -4.594 1.00 23.21 H new ATOM 0 HG23 ILE A 28 -2.184 0.115 -3.084 1.00 23.21 H new ATOM 0 HD11 ILE A 28 0.187 3.111 -1.562 1.00 55.02 H new ATOM 0 HD12 ILE A 28 -0.669 3.772 -2.976 1.00 55.02 H new ATOM 0 HD13 ILE A 28 -1.487 2.612 -1.902 1.00 55.02 H new ATOM 471 N LEU A 29 -2.022 -1.258 -6.181 1.00 33.22 N ATOM 472 CA LEU A 29 -2.902 -1.710 -7.243 1.00 14.34 C ATOM 473 C LEU A 29 -4.336 -1.425 -6.887 1.00 13.42 C ATOM 474 O LEU A 29 -4.760 -1.646 -5.745 1.00 11.44 O ATOM 475 CB LEU A 29 -2.781 -3.226 -7.477 1.00 45.52 C ATOM 476 CG LEU A 29 -1.393 -3.774 -7.743 1.00 34.43 C ATOM 477 CD1 LEU A 29 -1.466 -5.231 -8.155 1.00 24.15 C ATOM 478 CD2 LEU A 29 -0.667 -2.937 -8.770 1.00 53.21 C ATOM 0 H LEU A 29 -2.109 -1.796 -5.319 1.00 33.22 H new ATOM 0 HA LEU A 29 -2.606 -1.175 -8.145 1.00 14.34 H new ATOM 0 HB2 LEU A 29 -3.185 -3.737 -6.603 1.00 45.52 H new ATOM 0 HB3 LEU A 29 -3.417 -3.490 -8.322 1.00 45.52 H new ATOM 0 HG LEU A 29 -0.818 -3.720 -6.819 1.00 34.43 H new ATOM 0 HD11 LEU A 29 -0.460 -5.607 -8.342 1.00 24.15 H new ATOM 0 HD12 LEU A 29 -1.928 -5.812 -7.357 1.00 24.15 H new ATOM 0 HD13 LEU A 29 -2.062 -5.323 -9.063 1.00 24.15 H new ATOM 0 HD21 LEU A 29 0.326 -3.352 -8.942 1.00 53.21 H new ATOM 0 HD22 LEU A 29 -1.228 -2.940 -9.704 1.00 53.21 H new ATOM 0 HD23 LEU A 29 -0.574 -1.914 -8.406 1.00 53.21 H new ATOM 490 N ASN A 30 -5.077 -0.951 -7.833 1.00 41.12 N ATOM 491 CA ASN A 30 -6.483 -0.738 -7.641 1.00 24.53 C ATOM 492 C ASN A 30 -7.237 -1.806 -8.424 1.00 25.23 C ATOM 493 O ASN A 30 -7.129 -1.893 -9.648 1.00 72.14 O ATOM 494 CB ASN A 30 -6.920 0.706 -8.050 1.00 72.12 C ATOM 495 CG ASN A 30 -6.700 1.045 -9.522 1.00 62.01 C ATOM 496 OD1 ASN A 30 -7.585 0.827 -10.364 1.00 52.34 O ATOM 497 ND2 ASN A 30 -5.549 1.598 -9.840 1.00 54.52 N ATOM 0 H ASN A 30 -4.732 -0.700 -8.759 1.00 41.12 H new ATOM 0 HA ASN A 30 -6.722 -0.825 -6.581 1.00 24.53 H new ATOM 0 HB2 ASN A 30 -7.977 0.831 -7.816 1.00 72.12 H new ATOM 0 HB3 ASN A 30 -6.372 1.424 -7.440 1.00 72.12 H new ATOM 0 HD21 ASN A 30 -5.360 1.863 -10.807 1.00 54.52 H new ATOM 0 HD22 ASN A 30 -4.846 1.762 -9.120 1.00 54.52 H new ATOM 504 N THR A 31 -7.931 -2.657 -7.731 1.00 42.54 N ATOM 505 CA THR A 31 -8.668 -3.695 -8.373 1.00 21.22 C ATOM 506 C THR A 31 -10.162 -3.524 -8.052 1.00 53.22 C ATOM 507 O THR A 31 -10.547 -3.502 -6.890 1.00 30.55 O ATOM 508 CB THR A 31 -8.165 -5.072 -7.904 1.00 74.21 C ATOM 509 OG1 THR A 31 -6.737 -5.162 -8.100 1.00 71.10 O ATOM 510 CG2 THR A 31 -8.842 -6.190 -8.679 1.00 55.31 C ATOM 0 H THR A 31 -8.000 -2.650 -6.713 1.00 42.54 H new ATOM 0 HA THR A 31 -8.525 -3.633 -9.452 1.00 21.22 H new ATOM 0 HB THR A 31 -8.406 -5.179 -6.846 1.00 74.21 H new ATOM 0 HG1 THR A 31 -6.299 -5.331 -7.240 1.00 71.10 H new ATOM 0 HG21 THR A 31 -8.470 -7.153 -8.329 1.00 55.31 H new ATOM 0 HG22 THR A 31 -9.920 -6.140 -8.524 1.00 55.31 H new ATOM 0 HG23 THR A 31 -8.623 -6.081 -9.741 1.00 55.31 H new ATOM 518 N PRO A 32 -11.019 -3.439 -9.081 1.00 61.30 N ATOM 519 CA PRO A 32 -12.465 -3.147 -8.918 1.00 14.11 C ATOM 520 C PRO A 32 -13.253 -4.249 -8.193 1.00 51.43 C ATOM 521 O PRO A 32 -14.453 -4.113 -7.958 1.00 4.50 O ATOM 522 CB PRO A 32 -12.963 -3.012 -10.361 1.00 2.13 C ATOM 523 CG PRO A 32 -11.986 -3.788 -11.176 1.00 41.42 C ATOM 524 CD PRO A 32 -10.659 -3.632 -10.498 1.00 42.04 C ATOM 0 HA PRO A 32 -12.611 -2.263 -8.297 1.00 14.11 H new ATOM 0 HB2 PRO A 32 -13.972 -3.409 -10.470 1.00 2.13 H new ATOM 0 HB3 PRO A 32 -12.996 -1.968 -10.672 1.00 2.13 H new ATOM 0 HG2 PRO A 32 -12.273 -4.838 -11.232 1.00 41.42 H new ATOM 0 HG3 PRO A 32 -11.947 -3.413 -12.199 1.00 41.42 H new ATOM 0 HD2 PRO A 32 -10.031 -4.512 -10.637 1.00 42.04 H new ATOM 0 HD3 PRO A 32 -10.105 -2.780 -10.891 1.00 42.04 H new ATOM 532 N ASN A 33 -12.588 -5.320 -7.835 1.00 34.11 N ATOM 533 CA ASN A 33 -13.247 -6.435 -7.174 1.00 30.34 C ATOM 534 C ASN A 33 -12.453 -6.855 -5.968 1.00 34.14 C ATOM 535 O ASN A 33 -12.873 -7.730 -5.216 1.00 41.24 O ATOM 536 CB ASN A 33 -13.383 -7.661 -8.112 1.00 70.43 C ATOM 537 CG ASN A 33 -14.214 -7.440 -9.378 1.00 64.51 C ATOM 538 OD1 ASN A 33 -13.967 -8.069 -10.405 1.00 71.45 O ATOM 539 ND2 ASN A 33 -15.184 -6.575 -9.323 1.00 3.34 N ATOM 0 H ASN A 33 -11.588 -5.449 -7.988 1.00 34.11 H new ATOM 0 HA ASN A 33 -14.243 -6.097 -6.887 1.00 30.34 H new ATOM 0 HB2 ASN A 33 -12.384 -7.982 -8.407 1.00 70.43 H new ATOM 0 HB3 ASN A 33 -13.827 -8.480 -7.547 1.00 70.43 H new ATOM 0 HD21 ASN A 33 -15.762 -6.404 -10.146 1.00 3.34 H new ATOM 0 HD22 ASN A 33 -15.366 -6.067 -8.457 1.00 3.34 H new ATOM 546 N CYS A 34 -11.310 -6.226 -5.772 1.00 22.15 N ATOM 547 CA CYS A 34 -10.408 -6.631 -4.728 1.00 42.23 C ATOM 548 C CYS A 34 -9.857 -5.453 -3.969 1.00 32.31 C ATOM 549 O CYS A 34 -8.893 -5.600 -3.203 1.00 1.21 O ATOM 550 CB CYS A 34 -9.285 -7.453 -5.314 1.00 53.23 C ATOM 551 SG CYS A 34 -9.809 -9.035 -6.033 1.00 1.22 S ATOM 0 H CYS A 34 -10.990 -5.432 -6.327 1.00 22.15 H new ATOM 0 HA CYS A 34 -10.970 -7.237 -4.017 1.00 42.23 H new ATOM 0 HB2 CYS A 34 -8.785 -6.866 -6.084 1.00 53.23 H new ATOM 0 HB3 CYS A 34 -8.549 -7.648 -4.534 1.00 53.23 H new ATOM 0 HG CYS A 34 -8.773 -9.660 -6.509 1.00 1.22 H new ATOM 556 N ALA A 35 -10.477 -4.295 -4.179 1.00 20.11 N ATOM 557 CA ALA A 35 -10.159 -3.068 -3.465 1.00 44.14 C ATOM 558 C ALA A 35 -8.781 -2.509 -3.813 1.00 65.43 C ATOM 559 O ALA A 35 -8.171 -2.869 -4.844 1.00 10.42 O ATOM 560 CB ALA A 35 -10.275 -3.311 -1.986 1.00 11.13 C ATOM 0 H ALA A 35 -11.226 -4.184 -4.862 1.00 20.11 H new ATOM 0 HA ALA A 35 -10.878 -2.311 -3.779 1.00 44.14 H new ATOM 0 HB1 ALA A 35 -10.037 -2.394 -1.447 1.00 11.13 H new ATOM 0 HB2 ALA A 35 -11.293 -3.619 -1.747 1.00 11.13 H new ATOM 0 HB3 ALA A 35 -9.579 -4.096 -1.691 1.00 11.13 H new ATOM 566 N LEU A 36 -8.309 -1.609 -2.971 1.00 72.24 N ATOM 567 CA LEU A 36 -7.083 -0.979 -3.117 1.00 1.44 C ATOM 568 C LEU A 36 -6.032 -1.816 -2.379 1.00 13.14 C ATOM 569 O LEU A 36 -6.081 -1.966 -1.154 1.00 62.31 O ATOM 570 CB LEU A 36 -7.212 0.407 -2.504 1.00 5.11 C ATOM 571 CG LEU A 36 -5.997 1.259 -2.581 1.00 13.11 C ATOM 572 CD1 LEU A 36 -5.682 1.628 -4.030 1.00 12.13 C ATOM 573 CD2 LEU A 36 -6.105 2.480 -1.690 1.00 44.41 C ATOM 0 H LEU A 36 -8.820 -1.309 -2.141 1.00 72.24 H new ATOM 0 HA LEU A 36 -6.784 -0.885 -4.161 1.00 1.44 H new ATOM 0 HB2 LEU A 36 -8.031 0.929 -2.999 1.00 5.11 H new ATOM 0 HB3 LEU A 36 -7.491 0.297 -1.456 1.00 5.11 H new ATOM 0 HG LEU A 36 -5.157 0.676 -2.202 1.00 13.11 H new ATOM 0 HD11 LEU A 36 -4.789 2.252 -4.061 1.00 12.13 H new ATOM 0 HD12 LEU A 36 -5.510 0.720 -4.608 1.00 12.13 H new ATOM 0 HD13 LEU A 36 -6.522 2.176 -4.457 1.00 12.13 H new ATOM 0 HD21 LEU A 36 -5.196 3.075 -1.776 1.00 44.41 H new ATOM 0 HD22 LEU A 36 -6.962 3.080 -1.997 1.00 44.41 H new ATOM 0 HD23 LEU A 36 -6.235 2.165 -0.655 1.00 44.41 H new ATOM 585 N GLN A 37 -5.125 -2.363 -3.120 1.00 10.12 N ATOM 586 CA GLN A 37 -4.132 -3.274 -2.603 1.00 52.13 C ATOM 587 C GLN A 37 -2.746 -2.712 -2.774 1.00 61.12 C ATOM 588 O GLN A 37 -2.346 -2.389 -3.863 1.00 11.31 O ATOM 589 CB GLN A 37 -4.259 -4.566 -3.364 1.00 33.10 C ATOM 590 CG GLN A 37 -5.462 -5.417 -2.978 1.00 24.11 C ATOM 591 CD GLN A 37 -5.943 -6.259 -4.123 1.00 61.52 C ATOM 592 OE1 GLN A 37 -6.003 -5.663 -5.279 1.00 53.31 O flip ATOM 593 NE2 GLN A 37 -6.379 -7.391 -3.945 1.00 32.45 N flip ATOM 0 H GLN A 37 -5.044 -2.192 -4.122 1.00 10.12 H new ATOM 0 HA GLN A 37 -4.294 -3.433 -1.537 1.00 52.13 H new ATOM 0 HB2 GLN A 37 -4.317 -4.340 -4.429 1.00 33.10 H new ATOM 0 HB3 GLN A 37 -3.353 -5.152 -3.212 1.00 33.10 H new ATOM 0 HG2 GLN A 37 -5.197 -6.061 -2.140 1.00 24.11 H new ATOM 0 HG3 GLN A 37 -6.271 -4.770 -2.639 1.00 24.11 H new ATOM 0 HE21 GLN A 37 -6.313 -7.824 -3.024 1.00 32.45 H new ATOM 0 HE22 GLN A 37 -6.808 -7.900 -4.718 1.00 32.45 H new ATOM 602 N ILE A 38 -2.011 -2.633 -1.714 1.00 22.11 N ATOM 603 CA ILE A 38 -0.688 -2.062 -1.761 1.00 62.32 C ATOM 604 C ILE A 38 0.347 -3.164 -1.795 1.00 51.03 C ATOM 605 O ILE A 38 0.237 -4.115 -1.056 1.00 41.44 O ATOM 606 CB ILE A 38 -0.446 -1.210 -0.511 1.00 1.11 C ATOM 607 CG1 ILE A 38 -1.523 -0.138 -0.373 1.00 44.51 C ATOM 608 CG2 ILE A 38 0.969 -0.596 -0.505 1.00 72.22 C ATOM 609 CD1 ILE A 38 -1.429 0.635 0.904 1.00 42.33 C ATOM 0 H ILE A 38 -2.300 -2.958 -0.791 1.00 22.11 H new ATOM 0 HA ILE A 38 -0.606 -1.446 -2.656 1.00 62.32 H new ATOM 0 HB ILE A 38 -0.510 -1.865 0.358 1.00 1.11 H new ATOM 0 HG12 ILE A 38 -1.449 0.552 -1.213 1.00 44.51 H new ATOM 0 HG13 ILE A 38 -2.504 -0.609 -0.433 1.00 44.51 H new ATOM 0 HG21 ILE A 38 1.103 0.001 0.397 1.00 72.22 H new ATOM 0 HG22 ILE A 38 1.712 -1.393 -0.526 1.00 72.22 H new ATOM 0 HG23 ILE A 38 1.094 0.039 -1.382 1.00 72.22 H new ATOM 0 HD11 ILE A 38 -2.224 1.380 0.938 1.00 42.33 H new ATOM 0 HD12 ILE A 38 -1.533 -0.045 1.749 1.00 42.33 H new ATOM 0 HD13 ILE A 38 -0.461 1.134 0.957 1.00 42.33 H new ATOM 621 N VAL A 39 1.314 -3.037 -2.658 1.00 41.44 N ATOM 622 CA VAL A 39 2.426 -3.967 -2.731 1.00 63.53 C ATOM 623 C VAL A 39 3.692 -3.204 -2.396 1.00 64.05 C ATOM 624 O VAL A 39 3.971 -2.189 -3.004 1.00 44.31 O ATOM 625 CB VAL A 39 2.564 -4.564 -4.156 1.00 53.20 C ATOM 626 CG1 VAL A 39 3.757 -5.509 -4.257 1.00 12.11 C ATOM 627 CG2 VAL A 39 1.281 -5.256 -4.589 1.00 42.21 C ATOM 0 H VAL A 39 1.362 -2.281 -3.341 1.00 41.44 H new ATOM 0 HA VAL A 39 2.255 -4.786 -2.033 1.00 63.53 H new ATOM 0 HB VAL A 39 2.745 -3.734 -4.839 1.00 53.20 H new ATOM 0 HG11 VAL A 39 3.821 -5.907 -5.270 1.00 12.11 H new ATOM 0 HG12 VAL A 39 4.672 -4.966 -4.022 1.00 12.11 H new ATOM 0 HG13 VAL A 39 3.631 -6.330 -3.551 1.00 12.11 H new ATOM 0 HG21 VAL A 39 1.408 -5.664 -5.592 1.00 42.21 H new ATOM 0 HG22 VAL A 39 1.051 -6.064 -3.895 1.00 42.21 H new ATOM 0 HG23 VAL A 39 0.462 -4.536 -4.592 1.00 42.21 H new ATOM 637 N ALA A 40 4.416 -3.656 -1.431 1.00 45.32 N ATOM 638 CA ALA A 40 5.635 -2.997 -1.040 1.00 73.22 C ATOM 639 C ALA A 40 6.666 -4.008 -0.601 1.00 2.23 C ATOM 640 O ALA A 40 6.328 -5.004 0.044 1.00 24.04 O ATOM 641 CB ALA A 40 5.357 -2.064 0.084 1.00 11.54 C ATOM 0 H ALA A 40 4.190 -4.488 -0.887 1.00 45.32 H new ATOM 0 HA ALA A 40 6.022 -2.445 -1.896 1.00 73.22 H new ATOM 0 HB1 ALA A 40 6.280 -1.565 0.380 1.00 11.54 H new ATOM 0 HB2 ALA A 40 4.628 -1.319 -0.234 1.00 11.54 H new ATOM 0 HB3 ALA A 40 4.959 -2.623 0.931 1.00 11.54 H new ATOM 647 N ARG A 41 7.902 -3.796 -0.954 1.00 63.14 N ATOM 648 CA ARG A 41 8.924 -4.649 -0.532 1.00 24.34 C ATOM 649 C ARG A 41 9.717 -3.993 0.587 1.00 11.12 C ATOM 650 O ARG A 41 9.901 -2.762 0.599 1.00 62.33 O ATOM 651 CB ARG A 41 9.794 -4.969 -1.703 1.00 72.34 C ATOM 652 CG ARG A 41 10.505 -6.239 -1.532 1.00 21.23 C ATOM 653 CD ARG A 41 11.124 -6.695 -2.812 1.00 71.15 C ATOM 654 NE ARG A 41 11.702 -8.037 -2.715 1.00 23.42 N ATOM 655 CZ ARG A 41 12.066 -8.796 -3.758 1.00 3.22 C ATOM 656 NH1 ARG A 41 11.949 -8.339 -5.002 1.00 63.22 N ATOM 657 NH2 ARG A 41 12.546 -10.016 -3.552 1.00 3.15 N ATOM 0 H ARG A 41 8.208 -3.021 -1.543 1.00 63.14 H new ATOM 0 HA ARG A 41 8.507 -5.577 -0.140 1.00 24.34 H new ATOM 0 HB2 ARG A 41 9.184 -5.014 -2.605 1.00 72.34 H new ATOM 0 HB3 ARG A 41 10.517 -4.166 -1.847 1.00 72.34 H new ATOM 0 HG2 ARG A 41 11.279 -6.125 -0.773 1.00 21.23 H new ATOM 0 HG3 ARG A 41 9.813 -6.999 -1.170 1.00 21.23 H new ATOM 0 HD2 ARG A 41 10.370 -6.685 -3.599 1.00 71.15 H new ATOM 0 HD3 ARG A 41 11.901 -5.990 -3.106 1.00 71.15 H new ATOM 0 HE ARG A 41 11.838 -8.424 -1.781 1.00 23.42 H new ATOM 0 HH11 ARG A 41 11.579 -7.403 -5.169 1.00 63.22 H new ATOM 0 HH12 ARG A 41 12.229 -8.925 -5.789 1.00 63.22 H new ATOM 0 HH21 ARG A 41 12.637 -10.374 -2.601 1.00 3.15 H new ATOM 0 HH22 ARG A 41 12.824 -10.595 -4.344 1.00 3.15 H new ATOM 671 N LEU A 42 10.160 -4.794 1.524 1.00 52.10 N ATOM 672 CA LEU A 42 10.918 -4.301 2.659 1.00 73.12 C ATOM 673 C LEU A 42 12.390 -4.199 2.306 1.00 22.34 C ATOM 674 O LEU A 42 12.905 -4.990 1.519 1.00 5.45 O ATOM 675 CB LEU A 42 10.749 -5.222 3.866 1.00 70.54 C ATOM 676 CG LEU A 42 9.299 -5.487 4.316 1.00 60.22 C ATOM 677 CD1 LEU A 42 9.257 -6.505 5.438 1.00 34.23 C ATOM 678 CD2 LEU A 42 8.619 -4.191 4.751 1.00 42.53 C ATOM 0 H LEU A 42 10.009 -5.803 1.527 1.00 52.10 H new ATOM 0 HA LEU A 42 10.537 -3.312 2.913 1.00 73.12 H new ATOM 0 HB2 LEU A 42 11.218 -6.179 3.636 1.00 70.54 H new ATOM 0 HB3 LEU A 42 11.296 -4.792 4.705 1.00 70.54 H new ATOM 0 HG LEU A 42 8.755 -5.893 3.463 1.00 60.22 H new ATOM 0 HD11 LEU A 42 8.223 -6.674 5.737 1.00 34.23 H new ATOM 0 HD12 LEU A 42 9.694 -7.443 5.095 1.00 34.23 H new ATOM 0 HD13 LEU A 42 9.825 -6.131 6.290 1.00 34.23 H new ATOM 0 HD21 LEU A 42 7.597 -4.404 5.064 1.00 42.53 H new ATOM 0 HD22 LEU A 42 9.170 -3.753 5.583 1.00 42.53 H new ATOM 0 HD23 LEU A 42 8.604 -3.490 3.916 1.00 42.53 H new ATOM 690 N LYS A 43 13.052 -3.249 2.909 1.00 71.25 N ATOM 691 CA LYS A 43 14.455 -2.991 2.667 1.00 70.33 C ATOM 692 C LYS A 43 15.309 -4.040 3.330 1.00 35.00 C ATOM 693 O LYS A 43 16.094 -4.732 2.674 1.00 2.43 O ATOM 694 CB LYS A 43 14.854 -1.611 3.217 1.00 72.55 C ATOM 695 CG LYS A 43 14.079 -0.461 2.622 1.00 71.41 C ATOM 696 CD LYS A 43 14.499 0.888 3.181 1.00 72.30 C ATOM 697 CE LYS A 43 15.932 1.232 2.815 1.00 62.12 C ATOM 698 NZ LYS A 43 16.307 2.589 3.268 1.00 63.14 N ATOM 0 H LYS A 43 12.630 -2.621 3.593 1.00 71.25 H new ATOM 0 HA LYS A 43 14.615 -3.016 1.589 1.00 70.33 H new ATOM 0 HB2 LYS A 43 14.714 -1.609 4.298 1.00 72.55 H new ATOM 0 HB3 LYS A 43 15.917 -1.452 3.033 1.00 72.55 H new ATOM 0 HG2 LYS A 43 14.215 -0.459 1.541 1.00 71.41 H new ATOM 0 HG3 LYS A 43 13.016 -0.611 2.809 1.00 71.41 H new ATOM 0 HD2 LYS A 43 13.832 1.662 2.801 1.00 72.30 H new ATOM 0 HD3 LYS A 43 14.393 0.880 4.266 1.00 72.30 H new ATOM 0 HE2 LYS A 43 16.606 0.501 3.262 1.00 62.12 H new ATOM 0 HE3 LYS A 43 16.057 1.163 1.734 1.00 62.12 H new ATOM 0 HZ1 LYS A 43 17.292 2.785 2.999 1.00 63.14 H new ATOM 0 HZ2 LYS A 43 15.680 3.289 2.822 1.00 63.14 H new ATOM 0 HZ3 LYS A 43 16.212 2.648 4.302 1.00 63.14 H new ATOM 712 N ASN A 44 15.126 -4.189 4.622 1.00 52.33 N ATOM 713 CA ASN A 44 15.978 -5.067 5.406 1.00 53.33 C ATOM 714 C ASN A 44 15.578 -6.515 5.238 1.00 51.53 C ATOM 715 O ASN A 44 16.421 -7.404 5.148 1.00 43.44 O ATOM 716 CB ASN A 44 15.891 -4.690 6.888 1.00 2.42 C ATOM 717 CG ASN A 44 16.773 -5.555 7.772 1.00 34.31 C ATOM 718 OD1 ASN A 44 17.845 -5.994 7.369 1.00 73.40 O ATOM 719 ND2 ASN A 44 16.316 -5.828 8.953 1.00 33.44 N ATOM 0 H ASN A 44 14.397 -3.716 5.156 1.00 52.33 H new ATOM 0 HA ASN A 44 17.001 -4.946 5.049 1.00 53.33 H new ATOM 0 HB2 ASN A 44 16.177 -3.645 7.009 1.00 2.42 H new ATOM 0 HB3 ASN A 44 14.856 -4.777 7.220 1.00 2.42 H new ATOM 0 HD21 ASN A 44 16.852 -6.426 9.582 1.00 33.44 H new ATOM 0 HD22 ASN A 44 15.420 -5.445 9.254 1.00 33.44 H new ATOM 726 N ASN A 45 14.297 -6.748 5.153 1.00 64.44 N ATOM 727 CA ASN A 45 13.803 -8.110 5.121 1.00 44.35 C ATOM 728 C ASN A 45 13.666 -8.627 3.678 1.00 64.20 C ATOM 729 O ASN A 45 13.548 -9.825 3.452 1.00 3.13 O ATOM 730 CB ASN A 45 12.491 -8.191 5.914 1.00 34.23 C ATOM 731 CG ASN A 45 11.999 -9.595 6.174 1.00 64.01 C ATOM 732 OD1 ASN A 45 10.729 -9.731 6.401 1.00 42.45 O flip ATOM 733 ND2 ASN A 45 12.769 -10.543 6.235 1.00 74.41 N flip ATOM 0 H ASN A 45 13.578 -6.026 5.105 1.00 64.44 H new ATOM 0 HA ASN A 45 14.526 -8.771 5.599 1.00 44.35 H new ATOM 0 HB2 ASN A 45 12.628 -7.685 6.870 1.00 34.23 H new ATOM 0 HB3 ASN A 45 11.720 -7.644 5.372 1.00 34.23 H new ATOM 0 HD21 ASN A 45 13.763 -10.405 6.051 1.00 74.41 H new ATOM 0 HD22 ASN A 45 12.417 -11.471 6.470 1.00 74.41 H new ATOM 740 N ASN A 46 13.677 -7.687 2.705 1.00 44.14 N ATOM 741 CA ASN A 46 13.658 -7.990 1.228 1.00 0.02 C ATOM 742 C ASN A 46 12.386 -8.748 0.796 1.00 72.21 C ATOM 743 O ASN A 46 12.251 -9.176 -0.335 1.00 15.30 O ATOM 744 CB ASN A 46 14.968 -8.742 0.818 1.00 73.35 C ATOM 745 CG ASN A 46 15.150 -8.948 -0.694 1.00 61.14 C ATOM 746 OD1 ASN A 46 15.684 -8.082 -1.385 1.00 71.01 O ATOM 747 ND2 ASN A 46 14.769 -10.094 -1.199 1.00 43.23 N ATOM 0 H ASN A 46 13.699 -6.688 2.908 1.00 44.14 H new ATOM 0 HA ASN A 46 13.627 -7.042 0.690 1.00 0.02 H new ATOM 0 HB2 ASN A 46 15.824 -8.185 1.200 1.00 73.35 H new ATOM 0 HB3 ASN A 46 14.978 -9.716 1.306 1.00 73.35 H new ATOM 0 HD21 ASN A 46 14.913 -10.287 -2.190 1.00 43.23 H new ATOM 0 HD22 ASN A 46 14.329 -10.793 -0.601 1.00 43.23 H new ATOM 754 N ARG A 47 11.434 -8.844 1.678 1.00 73.22 N ATOM 755 CA ARG A 47 10.217 -9.520 1.378 1.00 1.44 C ATOM 756 C ARG A 47 9.261 -8.588 0.749 1.00 22.05 C ATOM 757 O ARG A 47 9.140 -7.431 1.166 1.00 60.11 O ATOM 758 CB ARG A 47 9.571 -10.106 2.600 1.00 25.42 C ATOM 759 CG ARG A 47 10.285 -11.263 3.223 1.00 62.00 C ATOM 760 CD ARG A 47 9.457 -11.775 4.367 1.00 74.30 C ATOM 761 NE ARG A 47 8.129 -12.252 3.948 1.00 64.52 N ATOM 762 CZ ARG A 47 7.061 -12.365 4.764 1.00 31.20 C ATOM 763 NH1 ARG A 47 7.177 -12.108 6.066 1.00 72.04 N ATOM 764 NH2 ARG A 47 5.890 -12.749 4.273 1.00 53.32 N ATOM 0 H ARG A 47 11.484 -8.456 2.620 1.00 73.22 H new ATOM 0 HA ARG A 47 10.471 -10.333 0.698 1.00 1.44 H new ATOM 0 HB2 ARG A 47 9.472 -9.319 3.348 1.00 25.42 H new ATOM 0 HB3 ARG A 47 8.562 -10.425 2.337 1.00 25.42 H new ATOM 0 HG2 ARG A 47 10.443 -12.051 2.487 1.00 62.00 H new ATOM 0 HG3 ARG A 47 11.269 -10.955 3.576 1.00 62.00 H new ATOM 0 HD2 ARG A 47 9.990 -12.588 4.859 1.00 74.30 H new ATOM 0 HD3 ARG A 47 9.336 -10.981 5.104 1.00 74.30 H new ATOM 0 HE ARG A 47 8.008 -12.516 2.970 1.00 64.52 H new ATOM 0 HH11 ARG A 47 8.078 -11.824 6.451 1.00 72.04 H new ATOM 0 HH12 ARG A 47 6.365 -12.195 6.677 1.00 72.04 H new ATOM 0 HH21 ARG A 47 5.798 -12.959 3.279 1.00 53.32 H new ATOM 0 HH22 ARG A 47 5.082 -12.835 4.889 1.00 53.32 H new ATOM 778 N GLN A 48 8.603 -9.068 -0.231 1.00 14.44 N ATOM 779 CA GLN A 48 7.630 -8.315 -0.921 1.00 62.31 C ATOM 780 C GLN A 48 6.300 -8.676 -0.313 1.00 11.15 C ATOM 781 O GLN A 48 5.896 -9.842 -0.326 1.00 1.34 O ATOM 782 CB GLN A 48 7.682 -8.682 -2.399 1.00 43.54 C ATOM 783 CG GLN A 48 6.866 -7.795 -3.288 1.00 75.52 C ATOM 784 CD GLN A 48 6.875 -8.263 -4.728 1.00 30.11 C ATOM 785 OE1 GLN A 48 6.026 -9.059 -5.143 1.00 73.32 O ATOM 786 NE2 GLN A 48 7.813 -7.783 -5.498 1.00 23.13 N ATOM 0 H GLN A 48 8.727 -10.016 -0.586 1.00 14.44 H new ATOM 0 HA GLN A 48 7.798 -7.241 -0.839 1.00 62.31 H new ATOM 0 HB2 GLN A 48 8.720 -8.653 -2.731 1.00 43.54 H new ATOM 0 HB3 GLN A 48 7.338 -9.710 -2.518 1.00 43.54 H new ATOM 0 HG2 GLN A 48 5.839 -7.765 -2.924 1.00 75.52 H new ATOM 0 HG3 GLN A 48 7.253 -6.777 -3.236 1.00 75.52 H new ATOM 0 HE21 GLN A 48 8.497 -7.127 -5.120 1.00 23.13 H new ATOM 0 HE22 GLN A 48 7.862 -8.063 -6.477 1.00 23.13 H new ATOM 795 N VAL A 49 5.640 -7.713 0.237 1.00 61.23 N ATOM 796 CA VAL A 49 4.408 -7.947 0.946 1.00 11.51 C ATOM 797 C VAL A 49 3.363 -6.956 0.517 1.00 25.42 C ATOM 798 O VAL A 49 3.629 -6.068 -0.291 1.00 31.41 O ATOM 799 CB VAL A 49 4.604 -7.854 2.496 1.00 60.34 C ATOM 800 CG1 VAL A 49 5.530 -8.953 3.008 1.00 72.40 C ATOM 801 CG2 VAL A 49 5.148 -6.477 2.895 1.00 61.15 C ATOM 0 H VAL A 49 5.933 -6.736 0.213 1.00 61.23 H new ATOM 0 HA VAL A 49 4.081 -8.958 0.702 1.00 11.51 H new ATOM 0 HB VAL A 49 3.626 -7.992 2.957 1.00 60.34 H new ATOM 0 HG11 VAL A 49 5.644 -8.859 4.088 1.00 72.40 H new ATOM 0 HG12 VAL A 49 5.103 -9.928 2.772 1.00 72.40 H new ATOM 0 HG13 VAL A 49 6.505 -8.859 2.530 1.00 72.40 H new ATOM 0 HG21 VAL A 49 5.276 -6.436 3.977 1.00 61.15 H new ATOM 0 HG22 VAL A 49 6.109 -6.311 2.409 1.00 61.15 H new ATOM 0 HG23 VAL A 49 4.446 -5.704 2.583 1.00 61.15 H new ATOM 811 N CYS A 50 2.191 -7.104 1.044 1.00 43.21 N ATOM 812 CA CYS A 50 1.133 -6.202 0.740 1.00 41.10 C ATOM 813 C CYS A 50 0.930 -5.292 1.911 1.00 24.33 C ATOM 814 O CYS A 50 1.205 -5.672 3.034 1.00 74.44 O ATOM 815 CB CYS A 50 -0.138 -6.964 0.429 1.00 24.14 C ATOM 816 SG CYS A 50 0.091 -8.214 -0.890 1.00 14.03 S ATOM 0 H CYS A 50 1.943 -7.850 1.694 1.00 43.21 H new ATOM 0 HA CYS A 50 1.391 -5.613 -0.140 1.00 41.10 H new ATOM 0 HB2 CYS A 50 -0.491 -7.458 1.334 1.00 24.14 H new ATOM 0 HB3 CYS A 50 -0.914 -6.260 0.126 1.00 24.14 H new ATOM 821 N ILE A 51 0.483 -4.104 1.671 1.00 74.23 N ATOM 822 CA ILE A 51 0.279 -3.169 2.737 1.00 61.11 C ATOM 823 C ILE A 51 -1.168 -2.781 2.838 1.00 12.42 C ATOM 824 O ILE A 51 -1.865 -2.645 1.829 1.00 61.31 O ATOM 825 CB ILE A 51 1.167 -1.910 2.611 1.00 51.23 C ATOM 826 CG1 ILE A 51 2.627 -2.310 2.545 1.00 63.43 C ATOM 827 CG2 ILE A 51 0.934 -0.955 3.766 1.00 24.22 C ATOM 828 CD1 ILE A 51 3.584 -1.138 2.692 1.00 70.04 C ATOM 0 H ILE A 51 0.250 -3.753 0.742 1.00 74.23 H new ATOM 0 HA ILE A 51 0.577 -3.677 3.654 1.00 61.11 H new ATOM 0 HB ILE A 51 0.896 -1.393 1.690 1.00 51.23 H new ATOM 0 HG12 ILE A 51 2.832 -3.037 3.331 1.00 63.43 H new ATOM 0 HG13 ILE A 51 2.817 -2.807 1.594 1.00 63.43 H new ATOM 0 HG21 ILE A 51 1.573 -0.080 3.649 1.00 24.22 H new ATOM 0 HG22 ILE A 51 -0.110 -0.643 3.775 1.00 24.22 H new ATOM 0 HG23 ILE A 51 1.172 -1.455 4.705 1.00 24.22 H new ATOM 0 HD11 ILE A 51 4.611 -1.498 2.635 1.00 70.04 H new ATOM 0 HD12 ILE A 51 3.406 -0.420 1.891 1.00 70.04 H new ATOM 0 HD13 ILE A 51 3.422 -0.654 3.655 1.00 70.04 H new ATOM 840 N ASP A 52 -1.615 -2.652 4.054 1.00 54.43 N ATOM 841 CA ASP A 52 -2.962 -2.271 4.364 1.00 40.13 C ATOM 842 C ASP A 52 -3.120 -0.771 4.229 1.00 14.40 C ATOM 843 O ASP A 52 -2.422 -0.006 4.910 1.00 63.42 O ATOM 844 CB ASP A 52 -3.265 -2.714 5.763 1.00 23.33 C ATOM 845 CG ASP A 52 -4.670 -2.398 6.222 1.00 11.21 C ATOM 846 OD1 ASP A 52 -5.621 -3.092 5.800 1.00 41.24 O ATOM 847 OD2 ASP A 52 -4.832 -1.488 7.043 1.00 64.13 O ATOM 0 H ASP A 52 -1.037 -2.813 4.879 1.00 54.43 H new ATOM 0 HA ASP A 52 -3.659 -2.744 3.672 1.00 40.13 H new ATOM 0 HB2 ASP A 52 -3.105 -3.790 5.834 1.00 23.33 H new ATOM 0 HB3 ASP A 52 -2.557 -2.241 6.443 1.00 23.33 H new ATOM 852 N PRO A 53 -4.029 -0.327 3.346 1.00 75.22 N ATOM 853 CA PRO A 53 -4.236 1.092 3.053 1.00 31.23 C ATOM 854 C PRO A 53 -4.626 1.938 4.262 1.00 1.54 C ATOM 855 O PRO A 53 -4.448 3.153 4.248 1.00 60.00 O ATOM 856 CB PRO A 53 -5.350 1.103 2.001 1.00 61.42 C ATOM 857 CG PRO A 53 -5.988 -0.235 2.090 1.00 12.20 C ATOM 858 CD PRO A 53 -4.922 -1.182 2.544 1.00 64.31 C ATOM 0 HA PRO A 53 -3.304 1.544 2.714 1.00 31.23 H new ATOM 0 HB2 PRO A 53 -6.071 1.896 2.200 1.00 61.42 H new ATOM 0 HB3 PRO A 53 -4.947 1.281 1.004 1.00 61.42 H new ATOM 0 HG2 PRO A 53 -6.821 -0.222 2.793 1.00 12.20 H new ATOM 0 HG3 PRO A 53 -6.391 -0.538 1.124 1.00 12.20 H new ATOM 0 HD2 PRO A 53 -5.335 -1.999 3.136 1.00 64.31 H new ATOM 0 HD3 PRO A 53 -4.398 -1.632 1.701 1.00 64.31 H new ATOM 866 N LYS A 54 -5.125 1.321 5.308 1.00 60.13 N ATOM 867 CA LYS A 54 -5.544 2.077 6.445 1.00 11.53 C ATOM 868 C LYS A 54 -4.548 2.102 7.600 1.00 23.31 C ATOM 869 O LYS A 54 -4.883 2.576 8.689 1.00 42.24 O ATOM 870 CB LYS A 54 -6.962 1.759 6.870 1.00 31.04 C ATOM 871 CG LYS A 54 -7.258 0.327 7.148 1.00 31.10 C ATOM 872 CD LYS A 54 -8.729 0.159 7.385 1.00 41.02 C ATOM 873 CE LYS A 54 -9.200 0.868 8.645 1.00 1.15 C ATOM 874 NZ LYS A 54 -10.656 0.723 8.839 1.00 0.15 N ATOM 0 H LYS A 54 -5.246 0.311 5.387 1.00 60.13 H new ATOM 0 HA LYS A 54 -5.558 3.111 6.099 1.00 11.53 H new ATOM 0 HB2 LYS A 54 -7.189 2.336 7.766 1.00 31.04 H new ATOM 0 HB3 LYS A 54 -7.640 2.104 6.089 1.00 31.04 H new ATOM 0 HG2 LYS A 54 -6.941 -0.291 6.308 1.00 31.10 H new ATOM 0 HG3 LYS A 54 -6.697 -0.009 8.020 1.00 31.10 H new ATOM 0 HD2 LYS A 54 -9.279 0.546 6.527 1.00 41.02 H new ATOM 0 HD3 LYS A 54 -8.963 -0.903 7.460 1.00 41.02 H new ATOM 0 HE2 LYS A 54 -8.675 0.462 9.509 1.00 1.15 H new ATOM 0 HE3 LYS A 54 -8.944 1.926 8.585 1.00 1.15 H new ATOM 0 HZ1 LYS A 54 -10.942 1.219 9.707 1.00 0.15 H new ATOM 0 HZ2 LYS A 54 -11.157 1.133 8.025 1.00 0.15 H new ATOM 0 HZ3 LYS A 54 -10.897 -0.285 8.921 1.00 0.15 H new ATOM 888 N LEU A 55 -3.305 1.614 7.359 1.00 0.52 N ATOM 889 CA LEU A 55 -2.205 1.814 8.317 1.00 31.25 C ATOM 890 C LEU A 55 -2.071 3.290 8.614 1.00 34.35 C ATOM 891 O LEU A 55 -2.328 4.117 7.741 1.00 13.30 O ATOM 892 CB LEU A 55 -0.877 1.306 7.747 1.00 35.21 C ATOM 893 CG LEU A 55 -0.546 -0.172 7.925 1.00 25.23 C ATOM 894 CD1 LEU A 55 0.686 -0.516 7.132 1.00 23.20 C ATOM 895 CD2 LEU A 55 -0.262 -0.443 9.378 1.00 12.13 C ATOM 0 H LEU A 55 -3.049 1.089 6.523 1.00 0.52 H new ATOM 0 HA LEU A 55 -2.434 1.255 9.224 1.00 31.25 H new ATOM 0 HB2 LEU A 55 -0.865 1.526 6.679 1.00 35.21 H new ATOM 0 HB3 LEU A 55 -0.074 1.886 8.201 1.00 35.21 H new ATOM 0 HG LEU A 55 -1.390 -0.770 7.581 1.00 25.23 H new ATOM 0 HD11 LEU A 55 0.919 -1.573 7.262 1.00 23.20 H new ATOM 0 HD12 LEU A 55 0.508 -0.311 6.076 1.00 23.20 H new ATOM 0 HD13 LEU A 55 1.524 0.086 7.483 1.00 23.20 H new ATOM 0 HD21 LEU A 55 -0.025 -1.498 9.512 1.00 12.13 H new ATOM 0 HD22 LEU A 55 0.584 0.163 9.703 1.00 12.13 H new ATOM 0 HD23 LEU A 55 -1.139 -0.190 9.974 1.00 12.13 H new ATOM 907 N LYS A 56 -1.652 3.625 9.812 1.00 51.31 N ATOM 908 CA LYS A 56 -1.603 5.017 10.214 1.00 41.31 C ATOM 909 C LYS A 56 -0.655 5.814 9.327 1.00 1.14 C ATOM 910 O LYS A 56 -1.015 6.874 8.822 1.00 35.05 O ATOM 911 CB LYS A 56 -1.216 5.173 11.681 1.00 14.00 C ATOM 912 CG LYS A 56 -1.311 6.613 12.170 1.00 43.31 C ATOM 913 CD LYS A 56 -0.893 6.763 13.620 1.00 75.55 C ATOM 914 CE LYS A 56 0.571 6.430 13.812 1.00 34.35 C ATOM 915 NZ LYS A 56 0.999 6.594 15.213 1.00 10.52 N ATOM 0 H LYS A 56 -1.342 2.962 10.522 1.00 51.31 H new ATOM 0 HA LYS A 56 -2.610 5.417 10.092 1.00 41.31 H new ATOM 0 HB2 LYS A 56 -1.864 4.544 12.291 1.00 14.00 H new ATOM 0 HB3 LYS A 56 -0.197 4.813 11.823 1.00 14.00 H new ATOM 0 HG2 LYS A 56 -0.681 7.247 11.546 1.00 43.31 H new ATOM 0 HG3 LYS A 56 -2.335 6.966 12.052 1.00 43.31 H new ATOM 0 HD2 LYS A 56 -1.081 7.785 13.950 1.00 75.55 H new ATOM 0 HD3 LYS A 56 -1.501 6.109 14.245 1.00 75.55 H new ATOM 0 HE2 LYS A 56 0.753 5.403 13.496 1.00 34.35 H new ATOM 0 HE3 LYS A 56 1.175 7.072 13.171 1.00 34.35 H new ATOM 0 HZ1 LYS A 56 2.008 6.355 15.298 1.00 10.52 H new ATOM 0 HZ2 LYS A 56 0.850 7.580 15.508 1.00 10.52 H new ATOM 0 HZ3 LYS A 56 0.441 5.962 15.823 1.00 10.52 H new ATOM 929 N TRP A 57 0.541 5.282 9.086 1.00 71.52 N ATOM 930 CA TRP A 57 1.496 6.005 8.263 1.00 44.31 C ATOM 931 C TRP A 57 1.073 5.974 6.787 1.00 40.11 C ATOM 932 O TRP A 57 1.469 6.828 5.995 1.00 10.31 O ATOM 933 CB TRP A 57 2.948 5.510 8.453 1.00 51.32 C ATOM 934 CG TRP A 57 3.270 4.142 7.908 1.00 65.44 C ATOM 935 CD1 TRP A 57 3.191 2.939 8.550 1.00 4.23 C ATOM 936 CD2 TRP A 57 3.763 3.857 6.602 1.00 53.31 C ATOM 937 NE1 TRP A 57 3.604 1.940 7.721 1.00 32.11 N ATOM 938 CE2 TRP A 57 3.958 2.473 6.519 1.00 42.31 C ATOM 939 CE3 TRP A 57 4.055 4.645 5.489 1.00 52.12 C ATOM 940 CZ2 TRP A 57 4.440 1.860 5.376 1.00 50.33 C ATOM 941 CZ3 TRP A 57 4.532 4.038 4.351 1.00 11.24 C ATOM 942 CH2 TRP A 57 4.721 2.657 4.302 1.00 74.02 C ATOM 0 H TRP A 57 0.862 4.380 9.438 1.00 71.52 H new ATOM 0 HA TRP A 57 1.488 7.042 8.599 1.00 44.31 H new ATOM 0 HB2 TRP A 57 3.618 6.230 7.984 1.00 51.32 H new ATOM 0 HB3 TRP A 57 3.173 5.514 9.520 1.00 51.32 H new ATOM 0 HD1 TRP A 57 2.851 2.800 9.566 1.00 4.23 H new ATOM 0 HE1 TRP A 57 3.642 0.950 7.962 1.00 32.11 H new ATOM 0 HE3 TRP A 57 3.909 5.715 5.520 1.00 52.12 H new ATOM 0 HZ2 TRP A 57 4.589 0.791 5.334 1.00 50.33 H new ATOM 0 HZ3 TRP A 57 4.763 4.639 3.484 1.00 11.24 H new ATOM 0 HH2 TRP A 57 5.098 2.207 3.395 1.00 74.02 H new ATOM 953 N ILE A 58 0.250 5.002 6.437 1.00 32.14 N ATOM 954 CA ILE A 58 -0.271 4.893 5.093 1.00 41.31 C ATOM 955 C ILE A 58 -1.399 5.903 4.890 1.00 73.44 C ATOM 956 O ILE A 58 -1.547 6.469 3.818 1.00 23.11 O ATOM 957 CB ILE A 58 -0.733 3.451 4.754 1.00 42.23 C ATOM 958 CG1 ILE A 58 0.454 2.491 4.720 1.00 55.12 C ATOM 959 CG2 ILE A 58 -1.435 3.418 3.423 1.00 63.22 C ATOM 960 CD1 ILE A 58 1.426 2.769 3.589 1.00 72.41 C ATOM 0 H ILE A 58 -0.072 4.273 7.073 1.00 32.14 H new ATOM 0 HA ILE A 58 0.538 5.124 4.400 1.00 41.31 H new ATOM 0 HB ILE A 58 -1.424 3.135 5.535 1.00 42.23 H new ATOM 0 HG12 ILE A 58 0.987 2.551 5.669 1.00 55.12 H new ATOM 0 HG13 ILE A 58 0.083 1.470 4.627 1.00 55.12 H new ATOM 0 HG21 ILE A 58 -1.751 2.398 3.204 1.00 63.22 H new ATOM 0 HG22 ILE A 58 -2.308 4.069 3.456 1.00 63.22 H new ATOM 0 HG23 ILE A 58 -0.755 3.762 2.644 1.00 63.22 H new ATOM 0 HD11 ILE A 58 2.244 2.049 3.627 1.00 72.41 H new ATOM 0 HD12 ILE A 58 0.908 2.680 2.634 1.00 72.41 H new ATOM 0 HD13 ILE A 58 1.826 3.778 3.693 1.00 72.41 H new ATOM 972 N GLN A 59 -2.183 6.142 5.924 1.00 13.32 N ATOM 973 CA GLN A 59 -3.184 7.190 5.867 1.00 44.23 C ATOM 974 C GLN A 59 -2.517 8.545 5.720 1.00 53.04 C ATOM 975 O GLN A 59 -3.056 9.437 5.075 1.00 54.22 O ATOM 976 CB GLN A 59 -4.130 7.154 7.065 1.00 5.54 C ATOM 977 CG GLN A 59 -5.126 6.001 7.040 1.00 23.44 C ATOM 978 CD GLN A 59 -6.084 6.089 5.852 1.00 15.13 C ATOM 979 OE1 GLN A 59 -7.140 6.716 5.942 1.00 70.35 O ATOM 980 NE2 GLN A 59 -5.758 5.446 4.764 1.00 33.31 N ATOM 0 H GLN A 59 -2.147 5.630 6.806 1.00 13.32 H new ATOM 0 HA GLN A 59 -3.802 7.012 4.987 1.00 44.23 H new ATOM 0 HB2 GLN A 59 -3.539 7.089 7.979 1.00 5.54 H new ATOM 0 HB3 GLN A 59 -4.680 8.094 7.108 1.00 5.54 H new ATOM 0 HG2 GLN A 59 -4.584 5.056 6.998 1.00 23.44 H new ATOM 0 HG3 GLN A 59 -5.699 5.999 7.967 1.00 23.44 H new ATOM 0 HE21 GLN A 59 -4.876 4.935 4.718 1.00 33.31 H new ATOM 0 HE22 GLN A 59 -6.385 5.454 3.959 1.00 33.31 H new ATOM 989 N GLU A 60 -1.342 8.691 6.319 1.00 32.04 N ATOM 990 CA GLU A 60 -0.527 9.891 6.143 1.00 4.33 C ATOM 991 C GLU A 60 -0.074 9.968 4.693 1.00 70.35 C ATOM 992 O GLU A 60 -0.205 11.005 4.041 1.00 33.43 O ATOM 993 CB GLU A 60 0.694 9.837 7.067 1.00 31.23 C ATOM 994 CG GLU A 60 0.344 9.808 8.540 1.00 24.11 C ATOM 995 CD GLU A 60 -0.315 11.080 9.000 1.00 62.11 C ATOM 996 OE1 GLU A 60 -1.516 11.283 8.737 1.00 71.14 O ATOM 997 OE2 GLU A 60 0.359 11.897 9.646 1.00 42.14 O ATOM 0 H GLU A 60 -0.929 7.991 6.934 1.00 32.04 H new ATOM 0 HA GLU A 60 -1.115 10.774 6.395 1.00 4.33 H new ATOM 0 HB2 GLU A 60 1.282 8.952 6.825 1.00 31.23 H new ATOM 0 HB3 GLU A 60 1.326 10.703 6.870 1.00 31.23 H new ATOM 0 HG2 GLU A 60 -0.321 8.967 8.736 1.00 24.11 H new ATOM 0 HG3 GLU A 60 1.250 9.641 9.122 1.00 24.11 H new ATOM 1004 N TYR A 61 0.436 8.840 4.204 1.00 0.22 N ATOM 1005 CA TYR A 61 0.877 8.673 2.824 1.00 31.40 C ATOM 1006 C TYR A 61 -0.220 9.053 1.836 1.00 30.24 C ATOM 1007 O TYR A 61 0.003 9.800 0.902 1.00 13.30 O ATOM 1008 CB TYR A 61 1.272 7.204 2.586 1.00 73.54 C ATOM 1009 CG TYR A 61 1.606 6.881 1.155 1.00 71.34 C ATOM 1010 CD1 TYR A 61 2.715 7.420 0.528 1.00 20.12 C ATOM 1011 CD2 TYR A 61 0.788 6.037 0.430 1.00 75.45 C ATOM 1012 CE1 TYR A 61 2.993 7.127 -0.788 1.00 5.13 C ATOM 1013 CE2 TYR A 61 1.051 5.732 -0.874 1.00 13.44 C ATOM 1014 CZ TYR A 61 2.157 6.282 -1.490 1.00 52.12 C ATOM 1015 OH TYR A 61 2.437 5.984 -2.809 1.00 15.31 O ATOM 0 H TYR A 61 0.556 8.000 4.769 1.00 0.22 H new ATOM 0 HA TYR A 61 1.731 9.331 2.664 1.00 31.40 H new ATOM 0 HB2 TYR A 61 2.132 6.964 3.211 1.00 73.54 H new ATOM 0 HB3 TYR A 61 0.453 6.562 2.910 1.00 73.54 H new ATOM 0 HD1 TYR A 61 3.371 8.079 1.078 1.00 20.12 H new ATOM 0 HD2 TYR A 61 -0.081 5.608 0.907 1.00 75.45 H new ATOM 0 HE1 TYR A 61 3.860 7.556 -1.268 1.00 5.13 H new ATOM 0 HE2 TYR A 61 0.399 5.066 -1.419 1.00 13.44 H new ATOM 0 HH TYR A 61 1.753 5.375 -3.159 1.00 15.31 H new ATOM 1025 N LEU A 62 -1.376 8.508 2.040 1.00 25.22 N ATOM 1026 CA LEU A 62 -2.495 8.737 1.175 1.00 21.51 C ATOM 1027 C LEU A 62 -3.125 10.085 1.322 1.00 12.25 C ATOM 1028 O LEU A 62 -3.682 10.599 0.372 1.00 20.05 O ATOM 1029 CB LEU A 62 -3.437 7.589 1.250 1.00 15.32 C ATOM 1030 CG LEU A 62 -2.825 6.361 0.608 1.00 44.23 C ATOM 1031 CD1 LEU A 62 -3.494 5.138 1.040 1.00 21.12 C ATOM 1032 CD2 LEU A 62 -2.869 6.467 -0.909 1.00 1.41 C ATOM 0 H LEU A 62 -1.575 7.883 2.821 1.00 25.22 H new ATOM 0 HA LEU A 62 -2.122 8.778 0.151 1.00 21.51 H new ATOM 0 HB2 LEU A 62 -3.682 7.379 2.291 1.00 15.32 H new ATOM 0 HB3 LEU A 62 -4.370 7.843 0.748 1.00 15.32 H new ATOM 0 HG LEU A 62 -1.785 6.312 0.932 1.00 44.23 H new ATOM 0 HD11 LEU A 62 -3.027 4.279 0.559 1.00 21.12 H new ATOM 0 HD12 LEU A 62 -3.408 5.039 2.122 1.00 21.12 H new ATOM 0 HD13 LEU A 62 -4.547 5.182 0.762 1.00 21.12 H new ATOM 0 HD21 LEU A 62 -2.424 5.574 -1.349 1.00 1.41 H new ATOM 0 HD22 LEU A 62 -3.904 6.556 -1.238 1.00 1.41 H new ATOM 0 HD23 LEU A 62 -2.310 7.346 -1.229 1.00 1.41 H new ATOM 1044 N GLU A 63 -3.045 10.668 2.502 1.00 45.33 N ATOM 1045 CA GLU A 63 -3.491 12.035 2.681 1.00 52.10 C ATOM 1046 C GLU A 63 -2.584 12.893 1.800 1.00 11.54 C ATOM 1047 O GLU A 63 -3.046 13.670 0.982 1.00 32.10 O ATOM 1048 CB GLU A 63 -3.348 12.409 4.167 1.00 12.11 C ATOM 1049 CG GLU A 63 -4.021 13.702 4.619 1.00 21.11 C ATOM 1050 CD GLU A 63 -3.487 14.955 3.972 1.00 24.14 C ATOM 1051 OE1 GLU A 63 -2.386 15.406 4.345 1.00 1.24 O ATOM 1052 OE2 GLU A 63 -4.152 15.503 3.092 1.00 13.21 O ATOM 0 H GLU A 63 -2.679 10.222 3.343 1.00 45.33 H new ATOM 0 HA GLU A 63 -4.535 12.181 2.402 1.00 52.10 H new ATOM 0 HB2 GLU A 63 -3.750 11.590 4.764 1.00 12.11 H new ATOM 0 HB3 GLU A 63 -2.285 12.480 4.399 1.00 12.11 H new ATOM 0 HG2 GLU A 63 -5.089 13.630 4.412 1.00 21.11 H new ATOM 0 HG3 GLU A 63 -3.911 13.793 5.700 1.00 21.11 H new ATOM 1059 N LYS A 64 -1.294 12.662 1.952 1.00 13.02 N ATOM 1060 CA LYS A 64 -0.241 13.291 1.171 1.00 41.40 C ATOM 1061 C LYS A 64 -0.507 13.142 -0.337 1.00 2.42 C ATOM 1062 O LYS A 64 -0.744 14.115 -1.044 1.00 72.24 O ATOM 1063 CB LYS A 64 1.052 12.563 1.498 1.00 53.44 C ATOM 1064 CG LYS A 64 2.246 12.964 0.692 1.00 5.43 C ATOM 1065 CD LYS A 64 2.752 14.323 1.095 1.00 43.31 C ATOM 1066 CE LYS A 64 3.991 14.699 0.320 1.00 44.44 C ATOM 1067 NZ LYS A 64 4.503 16.023 0.723 1.00 10.31 N ATOM 0 H LYS A 64 -0.935 12.008 2.648 1.00 13.02 H new ATOM 0 HA LYS A 64 -0.192 14.353 1.411 1.00 41.40 H new ATOM 0 HB2 LYS A 64 1.279 12.721 2.552 1.00 53.44 H new ATOM 0 HB3 LYS A 64 0.889 11.494 1.364 1.00 53.44 H new ATOM 0 HG2 LYS A 64 3.038 12.227 0.821 1.00 5.43 H new ATOM 0 HG3 LYS A 64 1.986 12.970 -0.367 1.00 5.43 H new ATOM 0 HD2 LYS A 64 1.974 15.068 0.925 1.00 43.31 H new ATOM 0 HD3 LYS A 64 2.972 14.330 2.162 1.00 43.31 H new ATOM 0 HE2 LYS A 64 4.763 13.946 0.479 1.00 44.44 H new ATOM 0 HE3 LYS A 64 3.766 14.704 -0.747 1.00 44.44 H new ATOM 0 HZ1 LYS A 64 5.354 16.249 0.170 1.00 10.31 H new ATOM 0 HZ2 LYS A 64 3.775 16.745 0.548 1.00 10.31 H new ATOM 0 HZ3 LYS A 64 4.741 16.010 1.735 1.00 10.31 H new ATOM 1081 N ALA A 65 -0.471 11.903 -0.791 1.00 31.34 N ATOM 1082 CA ALA A 65 -0.660 11.542 -2.198 1.00 40.20 C ATOM 1083 C ALA A 65 -1.970 12.063 -2.803 1.00 64.41 C ATOM 1084 O ALA A 65 -1.991 12.453 -3.971 1.00 31.44 O ATOM 1085 CB ALA A 65 -0.594 10.039 -2.362 1.00 5.22 C ATOM 0 H ALA A 65 -0.307 11.098 -0.186 1.00 31.34 H new ATOM 0 HA ALA A 65 0.150 12.026 -2.743 1.00 40.20 H new ATOM 0 HB1 ALA A 65 -0.736 9.781 -3.411 1.00 5.22 H new ATOM 0 HB2 ALA A 65 0.379 9.679 -2.028 1.00 5.22 H new ATOM 0 HB3 ALA A 65 -1.378 9.573 -1.765 1.00 5.22 H new ATOM 1091 N LEU A 66 -3.041 12.075 -2.043 1.00 34.00 N ATOM 1092 CA LEU A 66 -4.309 12.550 -2.581 1.00 5.22 C ATOM 1093 C LEU A 66 -4.378 14.079 -2.582 1.00 64.23 C ATOM 1094 O LEU A 66 -4.911 14.692 -3.522 1.00 75.20 O ATOM 1095 CB LEU A 66 -5.496 11.928 -1.836 1.00 34.40 C ATOM 1096 CG LEU A 66 -5.616 10.394 -1.929 1.00 55.05 C ATOM 1097 CD1 LEU A 66 -6.809 9.901 -1.136 1.00 61.32 C ATOM 1098 CD2 LEU A 66 -5.708 9.932 -3.377 1.00 62.03 C ATOM 0 H LEU A 66 -3.069 11.770 -1.070 1.00 34.00 H new ATOM 0 HA LEU A 66 -4.371 12.225 -3.620 1.00 5.22 H new ATOM 0 HB2 LEU A 66 -5.426 12.205 -0.784 1.00 34.40 H new ATOM 0 HB3 LEU A 66 -6.415 12.370 -2.222 1.00 34.40 H new ATOM 0 HG LEU A 66 -4.712 9.964 -1.498 1.00 55.05 H new ATOM 0 HD11 LEU A 66 -6.875 8.816 -1.215 1.00 61.32 H new ATOM 0 HD12 LEU A 66 -6.692 10.182 -0.089 1.00 61.32 H new ATOM 0 HD13 LEU A 66 -7.720 10.350 -1.532 1.00 61.32 H new ATOM 0 HD21 LEU A 66 -5.792 8.846 -3.408 1.00 62.03 H new ATOM 0 HD22 LEU A 66 -6.586 10.377 -3.846 1.00 62.03 H new ATOM 0 HD23 LEU A 66 -4.813 10.242 -3.916 1.00 62.03 H new ATOM 1110 N ASN A 67 -3.809 14.689 -1.558 1.00 33.03 N ATOM 1111 CA ASN A 67 -3.770 16.150 -1.432 1.00 73.21 C ATOM 1112 C ASN A 67 -2.759 16.739 -2.425 1.00 23.22 C ATOM 1113 O ASN A 67 -2.823 17.917 -2.763 1.00 52.12 O ATOM 1114 CB ASN A 67 -3.389 16.539 0.005 1.00 11.24 C ATOM 1115 CG ASN A 67 -3.363 18.033 0.260 1.00 34.05 C ATOM 1116 OD1 ASN A 67 -2.337 18.690 0.071 1.00 51.30 O ATOM 1117 ND2 ASN A 67 -4.469 18.572 0.710 1.00 55.42 N ATOM 0 H ASN A 67 -3.360 14.194 -0.787 1.00 33.03 H new ATOM 0 HA ASN A 67 -4.757 16.553 -1.659 1.00 73.21 H new ATOM 0 HB2 ASN A 67 -4.096 16.077 0.694 1.00 11.24 H new ATOM 0 HB3 ASN A 67 -2.406 16.126 0.232 1.00 11.24 H new ATOM 0 HD21 ASN A 67 -4.502 19.570 0.917 1.00 55.42 H new ATOM 0 HD22 ASN A 67 -5.297 17.994 0.853 1.00 55.42 H new ATOM 1124 N LYS A 68 -1.841 15.889 -2.877 1.00 42.21 N ATOM 1125 CA LYS A 68 -0.803 16.228 -3.844 1.00 43.12 C ATOM 1126 C LYS A 68 -1.363 17.012 -5.039 1.00 33.32 C ATOM 1127 O LYS A 68 -2.090 16.419 -5.882 1.00 39.89 O ATOM 1128 CB LYS A 68 -0.098 14.959 -4.322 1.00 23.34 C ATOM 1129 CG LYS A 68 1.047 15.222 -5.262 1.00 74.40 C ATOM 1130 CD LYS A 68 1.702 13.949 -5.754 1.00 70.43 C ATOM 1131 CE LYS A 68 0.880 13.167 -6.806 1.00 43.44 C ATOM 1132 NZ LYS A 68 -0.360 12.545 -6.282 1.00 53.32 N ATOM 1133 OXT LYS A 68 -1.057 18.213 -5.157 1.00 39.89 O ATOM 0 H LYS A 68 -1.798 14.917 -2.571 1.00 42.21 H new ATOM 0 HA LYS A 68 -0.083 16.874 -3.343 1.00 43.12 H new ATOM 0 HB2 LYS A 68 0.273 14.412 -3.456 1.00 23.34 H new ATOM 0 HB3 LYS A 68 -0.824 14.315 -4.819 1.00 23.34 H new ATOM 0 HG2 LYS A 68 0.686 15.794 -6.117 1.00 74.40 H new ATOM 0 HG3 LYS A 68 1.792 15.838 -4.758 1.00 74.40 H new ATOM 0 HD2 LYS A 68 2.673 14.198 -6.182 1.00 70.43 H new ATOM 0 HD3 LYS A 68 1.888 13.298 -4.900 1.00 70.43 H new ATOM 0 HE2 LYS A 68 0.616 13.844 -7.618 1.00 43.44 H new ATOM 0 HE3 LYS A 68 1.510 12.387 -7.233 1.00 43.44 H new ATOM 0 HZ1 LYS A 68 -0.454 11.582 -6.664 1.00 53.32 H new ATOM 0 HZ2 LYS A 68 -0.315 12.502 -5.244 1.00 53.32 H new ATOM 0 HZ3 LYS A 68 -1.182 13.113 -6.570 1.00 53.32 H new