USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 22 ASN : amide:sc= -4.3! C(o=-8!,f=-9.8!) USER MOD Set 1.2: A 53 ASN : amide:sc= -3.69! C(o=-8!,f=-9.8!) USER MOD Set 2.1: A 34 SER OG : rot 47:sc= 0.223 USER MOD Set 2.2: A 41 GLN : amide:sc= 0.195 K(o=0.42,f=-7.7!) USER MOD Set 3.1: A 29 ASN : amide:sc= -2.56 X(o=-6.5,f=-6.5!) USER MOD Set 3.2: A 33 GLN : amide:sc= -3.97 K(o=-6.5,f=-14!) USER MOD Single : A 11 GLN : amide:sc= -3.1! C(o=-3.1!,f=-5.1!) USER MOD Single : A 12 ASN : amide:sc= -0.0173 X(o=-0.017,f=-0.017) USER MOD Single : A 19 HIS : no HD1:sc= -0.802 K(o=-0.8,f=-1.9!) USER MOD Single : A 24 ASN :FLIP amide:sc= -1.04 F(o=-1.8,f=-1) USER MOD Single : A 27 GLN : amide:sc= -0.743 K(o=-0.74,f=-4.5!) USER MOD Single : A 36 LYS NZ :NH3+ -153:sc= -0.37 (180deg=-1.6!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.874! USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.066) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 163:sc= -0.355 (180deg=-0.689) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.416 1.368 1.828 1.00 0.00 N ATOM 182 CA GLN A 11 89.248 1.887 0.466 1.00 0.00 C ATOM 183 C GLN A 11 89.881 3.266 0.304 1.00 0.00 C ATOM 184 O GLN A 11 90.653 3.490 -0.628 1.00 0.00 O ATOM 185 CB GLN A 11 87.763 1.916 0.081 1.00 0.00 C ATOM 186 CG GLN A 11 87.454 2.705 -1.184 1.00 0.00 C ATOM 187 CD GLN A 11 86.426 3.795 -0.946 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.710 4.799 -0.293 1.00 0.00 O ATOM 189 NE2 GLN A 11 85.221 3.597 -1.469 1.00 0.00 N ATOM 0 HA GLN A 11 89.769 1.211 -0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.415 0.892 -0.051 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.195 2.342 0.908 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.373 3.152 -1.564 1.00 0.00 H new ATOM 0 HG3 GLN A 11 87.088 2.025 -1.953 1.00 0.00 H new ATOM 0 HE21 GLN A 11 85.030 2.750 -2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 11 84.487 4.292 -1.336 1.00 0.00 H new ATOM 198 N ASN A 12 89.567 4.188 1.207 1.00 0.00 N ATOM 199 CA ASN A 12 90.136 5.530 1.132 1.00 0.00 C ATOM 200 C ASN A 12 91.661 5.453 1.070 1.00 0.00 C ATOM 201 O ASN A 12 92.327 6.343 0.529 1.00 0.00 O ATOM 202 CB ASN A 12 89.685 6.377 2.331 1.00 0.00 C ATOM 203 CG ASN A 12 90.534 6.160 3.572 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.362 5.177 4.290 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.455 7.082 3.828 1.00 0.00 N ATOM 0 H ASN A 12 88.931 4.035 1.989 1.00 0.00 H new ATOM 0 HA ASN A 12 89.775 6.011 0.223 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.719 7.431 2.056 1.00 0.00 H new ATOM 0 HB3 ASN A 12 88.647 6.141 2.564 1.00 0.00 H new ATOM 0 HD21 ASN A 12 92.054 6.990 4.648 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.563 7.882 3.204 1.00 0.00 H new ATOM 212 N ALA A 13 92.204 4.374 1.631 1.00 0.00 N ATOM 213 CA ALA A 13 93.640 4.161 1.652 1.00 0.00 C ATOM 214 C ALA A 13 94.229 4.130 0.247 1.00 0.00 C ATOM 215 O ALA A 13 95.330 4.616 0.032 1.00 0.00 O ATOM 216 CB ALA A 13 93.972 2.876 2.395 1.00 0.00 C ATOM 0 H ALA A 13 91.663 3.633 2.078 1.00 0.00 H new ATOM 0 HA ALA A 13 94.090 5.003 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.052 2.729 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.607 2.944 3.420 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.495 2.033 1.895 1.00 0.00 H new ATOM 222 N PHE A 14 93.524 3.524 -0.704 1.00 0.00 N ATOM 223 CA PHE A 14 94.036 3.402 -2.069 1.00 0.00 C ATOM 224 C PHE A 14 94.442 4.741 -2.664 1.00 0.00 C ATOM 225 O PHE A 14 95.584 4.911 -3.083 1.00 0.00 O ATOM 226 CB PHE A 14 92.955 2.790 -2.955 1.00 0.00 C ATOM 227 CG PHE A 14 93.397 2.538 -4.369 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.518 3.589 -5.264 1.00 0.00 C ATOM 229 CD2 PHE A 14 93.688 1.255 -4.803 1.00 0.00 C ATOM 230 CE1 PHE A 14 93.921 3.366 -6.566 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.092 1.025 -6.105 1.00 0.00 C ATOM 232 CZ PHE A 14 94.209 2.082 -6.988 1.00 0.00 C ATOM 0 H PHE A 14 92.603 3.112 -0.558 1.00 0.00 H new ATOM 0 HA PHE A 14 94.924 2.771 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.627 1.849 -2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.091 3.454 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 14 93.294 4.595 -4.939 1.00 0.00 H new ATOM 0 HD2 PHE A 14 93.598 0.426 -4.117 1.00 0.00 H new ATOM 0 HE1 PHE A 14 94.011 4.194 -7.253 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.316 0.020 -6.432 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.525 1.905 -8.005 1.00 0.00 H new ATOM 242 N TRP A 15 93.518 5.684 -2.707 1.00 0.00 N ATOM 243 CA TRP A 15 93.827 7.000 -3.268 1.00 0.00 C ATOM 244 C TRP A 15 94.841 7.720 -2.396 1.00 0.00 C ATOM 245 O TRP A 15 95.850 8.214 -2.889 1.00 0.00 O ATOM 246 CB TRP A 15 92.574 7.848 -3.431 1.00 0.00 C ATOM 247 CG TRP A 15 91.394 7.068 -3.907 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.291 6.364 -5.072 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.152 6.911 -3.226 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.053 5.777 -5.156 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.333 6.100 -4.033 1.00 0.00 C ATOM 252 CE3 TRP A 15 89.656 7.380 -2.009 1.00 0.00 C ATOM 253 CZ2 TRP A 15 88.039 5.749 -3.660 1.00 0.00 C ATOM 254 CZ3 TRP A 15 88.370 7.031 -1.639 1.00 0.00 C ATOM 255 CH2 TRP A 15 87.575 6.222 -2.463 1.00 0.00 C ATOM 0 H TRP A 15 92.562 5.574 -2.368 1.00 0.00 H new ATOM 0 HA TRP A 15 94.255 6.846 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP A 15 92.332 8.314 -2.476 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.778 8.654 -4.137 1.00 0.00 H new ATOM 0 HD1 TRP A 15 92.068 6.281 -5.817 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.722 5.196 -5.927 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.264 8.003 -1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 87.424 5.126 -4.292 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 87.972 7.387 -0.700 1.00 0.00 H new ATOM 0 HH2 TRP A 15 86.575 5.967 -2.146 1.00 0.00 H new ATOM 266 N GLU A 16 94.588 7.749 -1.092 1.00 0.00 N ATOM 267 CA GLU A 16 95.508 8.377 -0.149 1.00 0.00 C ATOM 268 C GLU A 16 96.911 7.769 -0.297 1.00 0.00 C ATOM 269 O GLU A 16 97.927 8.438 -0.090 1.00 0.00 O ATOM 270 CB GLU A 16 95.000 8.197 1.285 1.00 0.00 C ATOM 271 CG GLU A 16 95.821 8.946 2.323 1.00 0.00 C ATOM 272 CD GLU A 16 97.149 8.274 2.613 1.00 0.00 C ATOM 273 OE1 GLU A 16 97.144 7.069 2.941 1.00 0.00 O ATOM 274 OE2 GLU A 16 98.193 8.952 2.511 1.00 0.00 O ATOM 0 H GLU A 16 93.755 7.346 -0.664 1.00 0.00 H new ATOM 0 HA GLU A 16 95.563 9.443 -0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 16 93.965 8.536 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.001 7.135 1.531 1.00 0.00 H new ATOM 0 HG2 GLU A 16 96.001 9.963 1.973 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.248 9.024 3.247 1.00 0.00 H new ATOM 281 N ILE A 17 96.926 6.525 -0.780 1.00 0.00 N ATOM 282 CA ILE A 17 98.166 5.821 -1.094 1.00 0.00 C ATOM 283 C ILE A 17 98.688 6.296 -2.446 1.00 0.00 C ATOM 284 O ILE A 17 99.880 6.528 -2.624 1.00 0.00 O ATOM 285 CB ILE A 17 98.009 4.274 -1.108 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.889 3.701 0.317 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.189 3.618 -1.820 1.00 0.00 C ATOM 288 CD1 ILE A 17 98.607 4.503 1.384 1.00 0.00 C ATOM 0 H ILE A 17 96.082 5.982 -0.963 1.00 0.00 H new ATOM 0 HA ILE A 17 98.875 6.056 -0.300 1.00 0.00 H new ATOM 0 HB ILE A 17 97.089 4.051 -1.648 1.00 0.00 H new ATOM 0 HG12 ILE A 17 96.833 3.635 0.580 1.00 0.00 H new ATOM 0 HG13 ILE A 17 98.282 2.684 0.320 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.059 2.536 -1.818 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.238 3.976 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.114 3.873 -1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.468 4.025 2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.671 4.548 1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.200 5.513 1.416 1.00 0.00 H new ATOM 300 N LEU A 18 97.763 6.410 -3.400 1.00 0.00 N ATOM 301 CA LEU A 18 98.078 6.828 -4.763 1.00 0.00 C ATOM 302 C LEU A 18 98.526 8.277 -4.812 1.00 0.00 C ATOM 303 O LEU A 18 99.399 8.644 -5.597 1.00 0.00 O ATOM 304 CB LEU A 18 96.852 6.651 -5.663 1.00 0.00 C ATOM 305 CG LEU A 18 97.137 6.683 -7.167 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.162 5.627 -7.541 1.00 0.00 C ATOM 307 CD2 LEU A 18 95.853 6.480 -7.959 1.00 0.00 C ATOM 0 H LEU A 18 96.774 6.214 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 18 98.896 6.201 -5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.377 5.701 -5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.133 7.436 -5.429 1.00 0.00 H new ATOM 0 HG LEU A 18 97.546 7.662 -7.416 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.350 5.667 -8.614 1.00 0.00 H new ATOM 0 HD12 LEU A 18 99.091 5.815 -7.002 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.782 4.641 -7.276 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.076 6.506 -9.026 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.416 5.515 -7.703 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.147 7.274 -7.716 1.00 0.00 H new ATOM 319 N HIS A 19 97.916 9.100 -3.978 1.00 0.00 N ATOM 320 CA HIS A 19 98.249 10.507 -3.934 1.00 0.00 C ATOM 321 C HIS A 19 99.535 10.725 -3.157 1.00 0.00 C ATOM 322 O HIS A 19 100.514 11.231 -3.704 1.00 0.00 O ATOM 323 CB HIS A 19 97.110 11.311 -3.304 1.00 0.00 C ATOM 324 CG HIS A 19 96.768 12.553 -4.066 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.719 13.362 -4.653 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.570 13.123 -4.340 1.00 0.00 C ATOM 327 CE1 HIS A 19 97.121 14.375 -5.254 1.00 0.00 C ATOM 328 NE2 HIS A 19 95.818 14.253 -5.080 1.00 0.00 N ATOM 0 H HIS A 19 97.188 8.815 -3.323 1.00 0.00 H new ATOM 0 HA HIS A 19 98.395 10.855 -4.957 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.224 10.680 -3.236 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.387 11.583 -2.285 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.601 12.757 -4.034 1.00 0.00 H new ATOM 0 HE1 HIS A 19 97.614 15.168 -5.796 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.110 14.894 -5.437 1.00 0.00 H new ATOM 337 N LEU A 20 99.515 10.359 -1.870 1.00 0.00 N ATOM 338 CA LEU A 20 100.669 10.533 -0.991 1.00 0.00 C ATOM 339 C LEU A 20 101.628 11.611 -1.507 1.00 0.00 C ATOM 340 O LEU A 20 102.811 11.356 -1.762 1.00 0.00 O ATOM 341 CB LEU A 20 101.401 9.209 -0.770 1.00 0.00 C ATOM 342 CG LEU A 20 101.017 8.476 0.515 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.626 7.085 0.542 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.451 9.273 1.732 1.00 0.00 C ATOM 0 H LEU A 20 98.705 9.938 -1.415 1.00 0.00 H new ATOM 0 HA LEU A 20 100.287 10.874 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.204 8.554 -1.619 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.474 9.400 -0.757 1.00 0.00 H new ATOM 0 HG LEU A 20 99.932 8.373 0.540 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.340 6.581 1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.263 6.512 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.712 7.162 0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.169 8.736 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.532 9.408 1.712 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.963 10.248 1.722 1.00 0.00 H new ATOM 356 N PRO A 21 101.131 12.848 -1.658 1.00 0.00 N ATOM 357 CA PRO A 21 101.955 13.954 -2.128 1.00 0.00 C ATOM 358 C PRO A 21 103.127 14.180 -1.192 1.00 0.00 C ATOM 359 O PRO A 21 103.003 14.912 -0.213 1.00 0.00 O ATOM 360 CB PRO A 21 101.007 15.160 -2.113 1.00 0.00 C ATOM 361 CG PRO A 21 99.636 14.577 -2.100 1.00 0.00 C ATOM 362 CD PRO A 21 99.750 13.272 -1.366 1.00 0.00 C ATOM 0 HA PRO A 21 102.382 13.771 -3.114 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.178 15.785 -1.236 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.159 15.791 -2.989 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.932 15.245 -1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.267 14.424 -3.114 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.583 13.395 -0.296 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.021 12.544 -1.721 1.00 0.00 H new ATOM 370 N ASN A 22 104.264 13.560 -1.525 1.00 0.00 N ATOM 371 CA ASN A 22 105.512 13.683 -0.739 1.00 0.00 C ATOM 372 C ASN A 22 106.120 12.324 -0.443 1.00 0.00 C ATOM 373 O ASN A 22 107.181 12.235 0.167 1.00 0.00 O ATOM 374 CB ASN A 22 105.323 14.431 0.588 1.00 0.00 C ATOM 375 CG ASN A 22 104.488 13.680 1.602 1.00 0.00 C ATOM 376 OD1 ASN A 22 103.670 12.828 1.253 1.00 0.00 O ATOM 377 ND2 ASN A 22 104.701 14.001 2.875 1.00 0.00 N ATOM 0 H ASN A 22 104.353 12.958 -2.344 1.00 0.00 H new ATOM 0 HA ASN A 22 106.185 14.267 -1.367 1.00 0.00 H new ATOM 0 HB2 ASN A 22 106.302 14.638 1.020 1.00 0.00 H new ATOM 0 HB3 ASN A 22 104.854 15.394 0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 22 104.175 13.534 3.614 1.00 0.00 H new ATOM 0 HD22 ASN A 22 105.390 14.714 3.113 1.00 0.00 H new ATOM 384 N LEU A 23 105.467 11.276 -0.901 1.00 0.00 N ATOM 385 CA LEU A 23 105.969 9.932 -0.703 1.00 0.00 C ATOM 386 C LEU A 23 106.506 9.414 -2.017 1.00 0.00 C ATOM 387 O LEU A 23 105.908 9.658 -3.065 1.00 0.00 O ATOM 388 CB LEU A 23 104.860 9.009 -0.188 1.00 0.00 C ATOM 389 CG LEU A 23 105.326 7.634 0.308 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.924 7.418 1.759 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.752 6.528 -0.568 1.00 0.00 C ATOM 0 H LEU A 23 104.587 11.329 -1.413 1.00 0.00 H new ATOM 0 HA LEU A 23 106.764 9.951 0.042 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.340 9.513 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.133 8.861 -0.987 1.00 0.00 H new ATOM 0 HG LEU A 23 106.414 7.602 0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.265 6.437 2.089 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.379 8.188 2.381 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.839 7.474 1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.093 5.560 -0.202 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.663 6.566 -0.535 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.089 6.666 -1.596 1.00 0.00 H new ATOM 403 N ASN A 24 107.604 8.668 -1.975 1.00 0.00 N ATOM 404 CA ASN A 24 108.143 8.102 -3.203 1.00 0.00 C ATOM 405 C ASN A 24 106.999 7.397 -3.910 1.00 0.00 C ATOM 406 O ASN A 24 106.463 6.424 -3.388 1.00 0.00 O ATOM 407 CB ASN A 24 109.272 7.114 -2.896 1.00 0.00 C ATOM 408 CG ASN A 24 110.271 7.002 -4.031 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.802 8.138 -4.470 1.00 0.00 O flip ATOM 410 ND2 ASN A 24 110.564 5.906 -4.508 1.00 0.00 N flip ATOM 0 H ASN A 24 108.126 8.446 -1.127 1.00 0.00 H new ATOM 0 HA ASN A 24 108.564 8.886 -3.833 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.790 7.429 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.845 6.132 -2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 24 110.132 5.058 -4.141 1.00 0.00 H new ATOM 0 HD22 ASN A 24 111.239 5.846 -5.271 1.00 0.00 H new ATOM 417 N GLU A 25 106.577 7.891 -5.067 1.00 0.00 N ATOM 418 CA GLU A 25 105.455 7.285 -5.762 1.00 0.00 C ATOM 419 C GLU A 25 105.692 5.791 -5.993 1.00 0.00 C ATOM 420 O GLU A 25 104.745 5.007 -6.066 1.00 0.00 O ATOM 421 CB GLU A 25 105.193 8.051 -7.059 1.00 0.00 C ATOM 422 CG GLU A 25 104.313 7.309 -8.054 1.00 0.00 C ATOM 423 CD GLU A 25 105.114 6.678 -9.177 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.998 7.364 -9.732 1.00 0.00 O ATOM 425 OE2 GLU A 25 104.860 5.498 -9.497 1.00 0.00 O ATOM 0 H GLU A 25 106.989 8.698 -5.536 1.00 0.00 H new ATOM 0 HA GLU A 25 104.559 7.354 -5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.724 9.004 -6.816 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.148 8.277 -7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 25 103.752 6.534 -7.531 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.584 8.000 -8.476 1.00 0.00 H new ATOM 432 N GLU A 26 106.959 5.396 -6.039 1.00 0.00 N ATOM 433 CA GLU A 26 107.316 3.988 -6.181 1.00 0.00 C ATOM 434 C GLU A 26 106.908 3.256 -4.905 1.00 0.00 C ATOM 435 O GLU A 26 106.515 2.084 -4.924 1.00 0.00 O ATOM 436 CB GLU A 26 108.819 3.834 -6.414 1.00 0.00 C ATOM 437 CG GLU A 26 109.335 4.619 -7.607 1.00 0.00 C ATOM 438 CD GLU A 26 110.845 4.755 -7.605 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.366 5.585 -6.830 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.506 4.032 -8.378 1.00 0.00 O ATOM 0 H GLU A 26 107.756 6.030 -5.980 1.00 0.00 H new ATOM 0 HA GLU A 26 106.797 3.565 -7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.351 4.157 -5.520 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.049 2.778 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.019 4.126 -8.526 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.884 5.611 -7.607 1.00 0.00 H new ATOM 447 N GLN A 27 106.916 4.016 -3.812 1.00 0.00 N ATOM 448 CA GLN A 27 106.471 3.524 -2.524 1.00 0.00 C ATOM 449 C GLN A 27 104.950 3.480 -2.529 1.00 0.00 C ATOM 450 O GLN A 27 104.335 2.570 -1.971 1.00 0.00 O ATOM 451 CB GLN A 27 106.990 4.404 -1.382 1.00 0.00 C ATOM 452 CG GLN A 27 108.294 3.906 -0.776 1.00 0.00 C ATOM 453 CD GLN A 27 108.104 2.671 0.084 1.00 0.00 C ATOM 454 OE1 GLN A 27 107.324 1.781 -0.251 1.00 0.00 O ATOM 455 NE2 GLN A 27 108.821 2.612 1.201 1.00 0.00 N ATOM 0 H GLN A 27 107.231 4.986 -3.801 1.00 0.00 H new ATOM 0 HA GLN A 27 106.871 2.524 -2.358 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.135 5.419 -1.753 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.232 4.456 -0.601 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.000 3.682 -1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.736 4.699 -0.173 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.456 3.373 1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 27 108.736 1.805 1.819 1.00 0.00 H new ATOM 464 N ARG A 28 104.352 4.479 -3.190 1.00 0.00 N ATOM 465 CA ARG A 28 102.903 4.569 -3.303 1.00 0.00 C ATOM 466 C ARG A 28 102.364 3.348 -4.035 1.00 0.00 C ATOM 467 O ARG A 28 101.553 2.599 -3.494 1.00 0.00 O ATOM 468 CB ARG A 28 102.496 5.837 -4.065 1.00 0.00 C ATOM 469 CG ARG A 28 102.480 7.099 -3.217 1.00 0.00 C ATOM 470 CD ARG A 28 101.594 8.180 -3.833 1.00 0.00 C ATOM 471 NE ARG A 28 102.337 9.407 -4.121 1.00 0.00 N ATOM 472 CZ ARG A 28 102.731 9.777 -5.339 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.453 9.027 -6.399 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.404 10.908 -5.499 1.00 0.00 N ATOM 0 H ARG A 28 104.856 5.235 -3.653 1.00 0.00 H new ATOM 0 HA ARG A 28 102.483 4.611 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.183 5.982 -4.898 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.504 5.688 -4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.121 6.861 -2.216 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.496 7.478 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.150 7.802 -4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 28 100.773 8.406 -3.152 1.00 0.00 H new ATOM 0 HE ARG A 28 102.568 10.019 -3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.932 8.157 -6.286 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.760 9.321 -7.326 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.619 11.492 -4.691 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.707 11.194 -6.430 1.00 0.00 H new ATOM 488 N ASN A 29 102.824 3.148 -5.271 1.00 0.00 N ATOM 489 CA ASN A 29 102.388 2.014 -6.074 1.00 0.00 C ATOM 490 C ASN A 29 102.611 0.708 -5.327 1.00 0.00 C ATOM 491 O ASN A 29 101.691 -0.100 -5.192 1.00 0.00 O ATOM 492 CB ASN A 29 103.132 1.989 -7.410 1.00 0.00 C ATOM 493 CG ASN A 29 102.501 1.036 -8.407 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.278 0.966 -8.530 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.337 0.297 -9.127 1.00 0.00 N ATOM 0 H ASN A 29 103.498 3.758 -5.734 1.00 0.00 H new ATOM 0 HA ASN A 29 101.321 2.124 -6.267 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.148 2.994 -7.832 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.169 1.698 -7.240 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.972 -0.361 -9.815 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.344 0.388 -8.992 1.00 0.00 H new ATOM 502 N GLY A 30 103.827 0.508 -4.819 1.00 0.00 N ATOM 503 CA GLY A 30 104.108 -0.705 -4.072 1.00 0.00 C ATOM 504 C GLY A 30 103.110 -0.905 -2.948 1.00 0.00 C ATOM 505 O GLY A 30 102.725 -2.032 -2.630 1.00 0.00 O ATOM 0 H GLY A 30 104.611 1.155 -4.910 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.079 -1.563 -4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.116 -0.656 -3.661 1.00 0.00 H new ATOM 509 N PHE A 31 102.685 0.208 -2.358 1.00 0.00 N ATOM 510 CA PHE A 31 101.721 0.187 -1.268 1.00 0.00 C ATOM 511 C PHE A 31 100.354 -0.288 -1.758 1.00 0.00 C ATOM 512 O PHE A 31 99.654 -1.022 -1.062 1.00 0.00 O ATOM 513 CB PHE A 31 101.607 1.584 -0.643 1.00 0.00 C ATOM 514 CG PHE A 31 102.533 1.788 0.521 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.595 0.846 1.525 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.340 2.912 0.612 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.436 1.004 2.600 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.191 3.082 1.689 1.00 0.00 C ATOM 519 CZ PHE A 31 104.240 2.126 2.687 1.00 0.00 C ATOM 0 H PHE A 31 102.998 1.143 -2.621 1.00 0.00 H new ATOM 0 HA PHE A 31 102.071 -0.515 -0.511 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.820 2.334 -1.404 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.580 1.746 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.971 -0.033 1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.304 3.661 -0.165 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.469 0.253 3.376 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.816 3.960 1.750 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.903 2.255 3.530 1.00 0.00 H new ATOM 529 N ILE A 32 99.978 0.134 -2.960 1.00 0.00 N ATOM 530 CA ILE A 32 98.692 -0.253 -3.533 1.00 0.00 C ATOM 531 C ILE A 32 98.652 -1.742 -3.844 1.00 0.00 C ATOM 532 O ILE A 32 97.691 -2.427 -3.505 1.00 0.00 O ATOM 533 CB ILE A 32 98.362 0.512 -4.835 1.00 0.00 C ATOM 534 CG1 ILE A 32 98.938 1.930 -4.811 1.00 0.00 C ATOM 535 CG2 ILE A 32 96.854 0.546 -5.053 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.568 2.754 -6.025 1.00 0.00 C ATOM 0 H ILE A 32 100.542 0.741 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 32 97.950 0.000 -2.776 1.00 0.00 H new ATOM 0 HB ILE A 32 98.827 -0.016 -5.667 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.587 2.441 -3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.024 1.871 -4.739 1.00 0.00 H new ATOM 0 HG21 ILE A 32 96.631 1.087 -5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.475 -0.473 -5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.376 1.048 -4.212 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.010 3.747 -5.940 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.943 2.266 -6.924 1.00 0.00 H new ATOM 0 HD13 ILE A 32 97.484 2.844 -6.087 1.00 0.00 H new ATOM 548 N GLN A 33 99.703 -2.232 -4.492 1.00 0.00 N ATOM 549 CA GLN A 33 99.786 -3.643 -4.862 1.00 0.00 C ATOM 550 C GLN A 33 99.719 -4.546 -3.634 1.00 0.00 C ATOM 551 O GLN A 33 98.927 -5.495 -3.590 1.00 0.00 O ATOM 552 CB GLN A 33 101.080 -3.909 -5.631 1.00 0.00 C ATOM 553 CG GLN A 33 100.982 -3.592 -7.115 1.00 0.00 C ATOM 554 CD GLN A 33 101.750 -2.342 -7.496 1.00 0.00 C ATOM 555 OE1 GLN A 33 101.261 -1.224 -7.334 1.00 0.00 O ATOM 556 NE2 GLN A 33 102.960 -2.526 -8.011 1.00 0.00 N ATOM 0 H GLN A 33 100.510 -1.675 -4.773 1.00 0.00 H new ATOM 0 HA GLN A 33 98.931 -3.872 -5.498 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.882 -3.314 -5.193 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.357 -4.956 -5.509 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.362 -4.437 -7.689 1.00 0.00 H new ATOM 0 HG3 GLN A 33 99.934 -3.467 -7.388 1.00 0.00 H new ATOM 0 HE21 GLN A 33 103.326 -3.471 -8.128 1.00 0.00 H new ATOM 0 HE22 GLN A 33 103.523 -1.723 -8.290 1.00 0.00 H new ATOM 565 N SER A 34 100.546 -4.242 -2.637 1.00 0.00 N ATOM 566 CA SER A 34 100.574 -5.025 -1.408 1.00 0.00 C ATOM 567 C SER A 34 99.231 -4.946 -0.692 1.00 0.00 C ATOM 568 O SER A 34 98.770 -5.923 -0.101 1.00 0.00 O ATOM 569 CB SER A 34 101.694 -4.530 -0.487 1.00 0.00 C ATOM 570 OG SER A 34 101.503 -4.987 0.839 1.00 0.00 O ATOM 0 H SER A 34 101.203 -3.462 -2.657 1.00 0.00 H new ATOM 0 HA SER A 34 100.767 -6.066 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.657 -4.879 -0.860 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.724 -3.440 -0.499 1.00 0.00 H new ATOM 0 HG SER A 34 101.283 -5.942 0.827 1.00 0.00 H new ATOM 576 N LEU A 35 98.615 -3.772 -0.747 1.00 0.00 N ATOM 577 CA LEU A 35 97.327 -3.546 -0.102 1.00 0.00 C ATOM 578 C LEU A 35 96.198 -4.286 -0.818 1.00 0.00 C ATOM 579 O LEU A 35 95.476 -5.065 -0.197 1.00 0.00 O ATOM 580 CB LEU A 35 97.023 -2.047 -0.063 1.00 0.00 C ATOM 581 CG LEU A 35 95.625 -1.680 0.439 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.317 -2.396 1.745 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.499 -0.173 0.612 1.00 0.00 C ATOM 0 H LEU A 35 98.989 -2.957 -1.234 1.00 0.00 H new ATOM 0 HA LEU A 35 97.389 -3.937 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.760 -1.559 0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.150 -1.640 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 35 94.898 -2.003 -0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.318 -2.121 2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.363 -3.474 1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.049 -2.107 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.498 0.070 0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.237 0.173 1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.671 0.319 -0.345 1.00 0.00 H new ATOM 595 N LYS A 36 96.025 -4.034 -2.118 1.00 0.00 N ATOM 596 CA LYS A 36 94.948 -4.694 -2.852 1.00 0.00 C ATOM 597 C LYS A 36 95.065 -6.209 -2.718 1.00 0.00 C ATOM 598 O LYS A 36 94.143 -6.861 -2.229 1.00 0.00 O ATOM 599 CB LYS A 36 94.937 -4.286 -4.331 1.00 0.00 C ATOM 600 CG LYS A 36 96.316 -4.094 -4.941 1.00 0.00 C ATOM 601 CD LYS A 36 96.472 -4.864 -6.244 1.00 0.00 C ATOM 602 CE LYS A 36 96.928 -3.957 -7.378 1.00 0.00 C ATOM 603 NZ LYS A 36 96.143 -2.691 -7.429 1.00 0.00 N ATOM 0 H LYS A 36 96.599 -3.396 -2.669 1.00 0.00 H new ATOM 0 HA LYS A 36 94.003 -4.371 -2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.404 -5.047 -4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 36 94.375 -3.358 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 36 96.488 -3.033 -5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 36 97.076 -4.423 -4.232 1.00 0.00 H new ATOM 0 HD2 LYS A 36 97.194 -5.669 -6.108 1.00 0.00 H new ATOM 0 HD3 LYS A 36 95.522 -5.329 -6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 36 97.985 -3.723 -7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.828 -4.484 -8.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 96.134 -2.327 -8.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.167 -2.875 -7.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 96.579 -1.986 -6.801 1.00 0.00 H new ATOM 617 N ASP A 37 96.182 -6.781 -3.170 1.00 0.00 N ATOM 618 CA ASP A 37 96.363 -8.229 -3.105 1.00 0.00 C ATOM 619 C ASP A 37 96.136 -8.757 -1.690 1.00 0.00 C ATOM 620 O ASP A 37 95.775 -9.919 -1.507 1.00 0.00 O ATOM 621 CB ASP A 37 97.769 -8.607 -3.580 1.00 0.00 C ATOM 622 CG ASP A 37 97.752 -9.382 -4.883 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.529 -8.758 -5.942 1.00 0.00 O ATOM 624 OD2 ASP A 37 97.963 -10.612 -4.845 1.00 0.00 O ATOM 0 H ASP A 37 96.964 -6.271 -3.580 1.00 0.00 H new ATOM 0 HA ASP A 37 95.622 -8.686 -3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.362 -7.701 -3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.260 -9.204 -2.812 1.00 0.00 H new ATOM 629 N ASP A 38 96.344 -7.904 -0.695 1.00 0.00 N ATOM 630 CA ASP A 38 96.155 -8.301 0.695 1.00 0.00 C ATOM 631 C ASP A 38 95.356 -7.247 1.461 1.00 0.00 C ATOM 632 O ASP A 38 95.904 -6.229 1.883 1.00 0.00 O ATOM 633 CB ASP A 38 97.507 -8.521 1.368 1.00 0.00 C ATOM 634 CG ASP A 38 97.481 -9.675 2.352 1.00 0.00 C ATOM 635 OD1 ASP A 38 97.075 -9.456 3.513 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.867 -10.796 1.961 1.00 0.00 O ATOM 0 H ASP A 38 96.642 -6.937 -0.823 1.00 0.00 H new ATOM 0 HA ASP A 38 95.592 -9.235 0.708 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.262 -8.714 0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.804 -7.610 1.888 1.00 0.00 H new ATOM 641 N PRO A 39 94.044 -7.476 1.653 1.00 0.00 N ATOM 642 CA PRO A 39 93.177 -6.535 2.370 1.00 0.00 C ATOM 643 C PRO A 39 93.484 -6.475 3.861 1.00 0.00 C ATOM 644 O PRO A 39 93.355 -5.422 4.490 1.00 0.00 O ATOM 645 CB PRO A 39 91.772 -7.095 2.136 1.00 0.00 C ATOM 646 CG PRO A 39 91.980 -8.549 1.890 1.00 0.00 C ATOM 647 CD PRO A 39 93.304 -8.664 1.188 1.00 0.00 C ATOM 0 HA PRO A 39 93.309 -5.513 2.014 1.00 0.00 H new ATOM 0 HB2 PRO A 39 91.130 -6.928 3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.291 -6.614 1.284 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.985 -9.107 2.827 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.177 -8.960 1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.820 -9.587 1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.185 -8.664 0.104 1.00 0.00 H new ATOM 655 N SER A 40 93.911 -7.605 4.416 1.00 0.00 N ATOM 656 CA SER A 40 94.253 -7.680 5.832 1.00 0.00 C ATOM 657 C SER A 40 95.503 -6.859 6.139 1.00 0.00 C ATOM 658 O SER A 40 95.823 -6.609 7.301 1.00 0.00 O ATOM 659 CB SER A 40 94.473 -9.136 6.251 1.00 0.00 C ATOM 660 OG SER A 40 93.262 -9.869 6.205 1.00 0.00 O ATOM 0 H SER A 40 94.028 -8.481 3.907 1.00 0.00 H new ATOM 0 HA SER A 40 93.420 -7.266 6.400 1.00 0.00 H new ATOM 0 HB2 SER A 40 95.208 -9.600 5.593 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.883 -9.169 7.260 1.00 0.00 H new ATOM 0 HG SER A 40 93.430 -10.796 6.475 1.00 0.00 H new ATOM 666 N GLN A 41 96.210 -6.447 5.090 1.00 0.00 N ATOM 667 CA GLN A 41 97.426 -5.661 5.246 1.00 0.00 C ATOM 668 C GLN A 41 97.116 -4.179 5.462 1.00 0.00 C ATOM 669 O GLN A 41 97.999 -3.402 5.823 1.00 0.00 O ATOM 670 CB GLN A 41 98.314 -5.840 4.017 1.00 0.00 C ATOM 671 CG GLN A 41 99.158 -7.105 4.067 1.00 0.00 C ATOM 672 CD GLN A 41 100.573 -6.885 3.570 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.805 -6.734 2.371 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.529 -6.870 4.492 1.00 0.00 N ATOM 0 H GLN A 41 95.959 -6.646 4.122 1.00 0.00 H new ATOM 0 HA GLN A 41 97.950 -6.020 6.132 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.688 -5.863 3.125 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.971 -4.976 3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 41 99.191 -7.475 5.092 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.682 -7.878 3.464 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.291 -6.999 5.475 1.00 0.00 H new ATOM 0 HE22 GLN A 41 102.501 -6.729 4.217 1.00 0.00 H new ATOM 683 N SER A 42 95.853 -3.804 5.247 1.00 0.00 N ATOM 684 CA SER A 42 95.388 -2.420 5.419 1.00 0.00 C ATOM 685 C SER A 42 96.233 -1.614 6.414 1.00 0.00 C ATOM 686 O SER A 42 96.872 -0.632 6.042 1.00 0.00 O ATOM 687 CB SER A 42 93.925 -2.419 5.881 1.00 0.00 C ATOM 688 OG SER A 42 93.826 -2.382 7.296 1.00 0.00 O ATOM 0 H SER A 42 95.121 -4.449 4.949 1.00 0.00 H new ATOM 0 HA SER A 42 95.489 -1.936 4.448 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.409 -1.558 5.457 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.423 -3.310 5.503 1.00 0.00 H new ATOM 0 HG SER A 42 92.882 -2.381 7.558 1.00 0.00 H new ATOM 694 N ALA A 43 96.204 -2.019 7.681 1.00 0.00 N ATOM 695 CA ALA A 43 96.934 -1.322 8.738 1.00 0.00 C ATOM 696 C ALA A 43 98.421 -1.161 8.427 1.00 0.00 C ATOM 697 O ALA A 43 98.985 -0.083 8.611 1.00 0.00 O ATOM 698 CB ALA A 43 96.745 -2.050 10.060 1.00 0.00 C ATOM 0 H ALA A 43 95.679 -2.832 8.003 1.00 0.00 H new ATOM 0 HA ALA A 43 96.520 -0.316 8.806 1.00 0.00 H new ATOM 0 HB1 ALA A 43 97.291 -1.527 10.845 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.685 -2.077 10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 43 97.123 -3.068 9.972 1.00 0.00 H new ATOM 704 N ASN A 44 99.057 -2.233 7.971 1.00 0.00 N ATOM 705 CA ASN A 44 100.483 -2.198 7.656 1.00 0.00 C ATOM 706 C ASN A 44 100.778 -1.267 6.484 1.00 0.00 C ATOM 707 O ASN A 44 101.830 -0.631 6.433 1.00 0.00 O ATOM 708 CB ASN A 44 100.987 -3.605 7.327 1.00 0.00 C ATOM 709 CG ASN A 44 101.041 -4.504 8.546 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.622 -4.148 9.570 1.00 0.00 O ATOM 711 ND2 ASN A 44 100.434 -5.680 8.438 1.00 0.00 N ATOM 0 H ASN A 44 98.611 -3.136 7.811 1.00 0.00 H new ATOM 0 HA ASN A 44 101.002 -1.816 8.535 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.336 -4.054 6.577 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.981 -3.537 6.886 1.00 0.00 H new ATOM 0 HD21 ASN A 44 100.438 -6.330 9.224 1.00 0.00 H new ATOM 0 HD22 ASN A 44 99.964 -5.934 7.569 1.00 0.00 H new ATOM 718 N LEU A 45 99.846 -1.195 5.543 1.00 0.00 N ATOM 719 CA LEU A 45 100.006 -0.348 4.365 1.00 0.00 C ATOM 720 C LEU A 45 99.719 1.122 4.671 1.00 0.00 C ATOM 721 O LEU A 45 100.540 1.996 4.389 1.00 0.00 O ATOM 722 CB LEU A 45 99.100 -0.847 3.237 1.00 0.00 C ATOM 723 CG LEU A 45 99.567 -2.138 2.551 1.00 0.00 C ATOM 724 CD1 LEU A 45 100.495 -1.820 1.397 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.268 -3.060 3.537 1.00 0.00 C ATOM 0 H LEU A 45 98.968 -1.714 5.571 1.00 0.00 H new ATOM 0 HA LEU A 45 101.047 -0.413 4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.100 -1.009 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.018 -0.063 2.484 1.00 0.00 H new ATOM 0 HG LEU A 45 98.684 -2.649 2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 45 100.816 -2.747 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 45 99.971 -1.202 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.367 -1.282 1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.588 -3.967 3.023 1.00 0.00 H new ATOM 0 HD22 LEU A 45 101.138 -2.553 3.954 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.581 -3.322 4.342 1.00 0.00 H new ATOM 737 N LEU A 46 98.542 1.387 5.230 1.00 0.00 N ATOM 738 CA LEU A 46 98.132 2.751 5.555 1.00 0.00 C ATOM 739 C LEU A 46 98.995 3.352 6.661 1.00 0.00 C ATOM 740 O LEU A 46 99.320 4.539 6.625 1.00 0.00 O ATOM 741 CB LEU A 46 96.656 2.772 5.973 1.00 0.00 C ATOM 742 CG LEU A 46 95.909 4.086 5.711 1.00 0.00 C ATOM 743 CD1 LEU A 46 96.248 5.118 6.776 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.229 4.625 4.323 1.00 0.00 C ATOM 0 H LEU A 46 97.853 0.674 5.468 1.00 0.00 H new ATOM 0 HA LEU A 46 98.266 3.359 4.660 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.137 1.970 5.448 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.596 2.547 7.038 1.00 0.00 H new ATOM 0 HG LEU A 46 94.839 3.882 5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.708 6.043 6.572 1.00 0.00 H new ATOM 0 HD12 LEU A 46 95.959 4.738 7.756 1.00 0.00 H new ATOM 0 HD13 LEU A 46 97.320 5.314 6.764 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.688 5.557 4.161 1.00 0.00 H new ATOM 0 HD22 LEU A 46 97.300 4.809 4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.928 3.895 3.571 1.00 0.00 H new ATOM 756 N ALA A 47 99.365 2.537 7.642 1.00 0.00 N ATOM 757 CA ALA A 47 100.187 3.012 8.748 1.00 0.00 C ATOM 758 C ALA A 47 101.615 3.294 8.294 1.00 0.00 C ATOM 759 O ALA A 47 102.166 4.362 8.567 1.00 0.00 O ATOM 760 CB ALA A 47 100.181 2.002 9.885 1.00 0.00 C ATOM 0 H ALA A 47 99.111 1.551 7.694 1.00 0.00 H new ATOM 0 HA ALA A 47 99.759 3.948 9.107 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.799 2.371 10.703 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.160 1.858 10.238 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.579 1.052 9.530 1.00 0.00 H new ATOM 766 N GLU A 48 102.212 2.330 7.603 1.00 0.00 N ATOM 767 CA GLU A 48 103.579 2.473 7.114 1.00 0.00 C ATOM 768 C GLU A 48 103.670 3.541 6.030 1.00 0.00 C ATOM 769 O GLU A 48 104.646 4.285 5.964 1.00 0.00 O ATOM 770 CB GLU A 48 104.089 1.139 6.566 1.00 0.00 C ATOM 771 CG GLU A 48 104.193 0.048 7.617 1.00 0.00 C ATOM 772 CD GLU A 48 105.314 0.299 8.606 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.486 0.348 8.176 1.00 0.00 O ATOM 774 OE2 GLU A 48 105.020 0.448 9.811 1.00 0.00 O ATOM 0 H GLU A 48 101.771 1.441 7.368 1.00 0.00 H new ATOM 0 HA GLU A 48 104.201 2.781 7.954 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.422 0.804 5.772 1.00 0.00 H new ATOM 0 HB3 GLU A 48 105.070 1.292 6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.248 -0.025 8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.355 -0.911 7.125 1.00 0.00 H new ATOM 781 N ALA A 49 102.650 3.608 5.183 1.00 0.00 N ATOM 782 CA ALA A 49 102.621 4.582 4.098 1.00 0.00 C ATOM 783 C ALA A 49 102.466 6.004 4.625 1.00 0.00 C ATOM 784 O ALA A 49 103.203 6.906 4.227 1.00 0.00 O ATOM 785 CB ALA A 49 101.501 4.251 3.124 1.00 0.00 C ATOM 0 H ALA A 49 101.832 3.000 5.226 1.00 0.00 H new ATOM 0 HA ALA A 49 103.575 4.527 3.574 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.490 4.986 2.319 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.664 3.257 2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.545 4.272 3.648 1.00 0.00 H new ATOM 791 N LYS A 50 101.504 6.200 5.519 1.00 0.00 N ATOM 792 CA LYS A 50 101.258 7.516 6.093 1.00 0.00 C ATOM 793 C LYS A 50 102.481 8.018 6.851 1.00 0.00 C ATOM 794 O LYS A 50 102.977 9.114 6.589 1.00 0.00 O ATOM 795 CB LYS A 50 100.048 7.474 7.029 1.00 0.00 C ATOM 796 CG LYS A 50 99.433 8.841 7.290 1.00 0.00 C ATOM 797 CD LYS A 50 98.021 8.944 6.728 1.00 0.00 C ATOM 798 CE LYS A 50 97.914 10.039 5.679 1.00 0.00 C ATOM 799 NZ LYS A 50 96.654 10.821 5.820 1.00 0.00 N ATOM 0 H LYS A 50 100.883 5.466 5.861 1.00 0.00 H new ATOM 0 HA LYS A 50 101.051 8.205 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.289 6.819 6.600 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.349 7.033 7.979 1.00 0.00 H new ATOM 0 HG2 LYS A 50 99.412 9.031 8.363 1.00 0.00 H new ATOM 0 HG3 LYS A 50 100.059 9.613 6.842 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.733 7.989 6.288 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.320 9.146 7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.769 10.709 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.956 9.595 4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.619 11.558 5.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.837 10.186 5.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.625 11.266 6.759 1.00 0.00 H new ATOM 813 N LYS A 51 102.964 7.216 7.796 1.00 0.00 N ATOM 814 CA LYS A 51 104.126 7.590 8.593 1.00 0.00 C ATOM 815 C LYS A 51 105.322 7.921 7.705 1.00 0.00 C ATOM 816 O LYS A 51 105.983 8.942 7.896 1.00 0.00 O ATOM 817 CB LYS A 51 104.490 6.459 9.557 1.00 0.00 C ATOM 818 CG LYS A 51 103.417 6.176 10.596 1.00 0.00 C ATOM 819 CD LYS A 51 103.793 4.995 11.478 1.00 0.00 C ATOM 820 CE LYS A 51 102.622 4.044 11.670 1.00 0.00 C ATOM 821 NZ LYS A 51 103.066 2.625 11.754 1.00 0.00 N ATOM 0 H LYS A 51 102.569 6.305 8.027 1.00 0.00 H new ATOM 0 HA LYS A 51 103.869 8.482 9.164 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.678 5.551 8.984 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.420 6.712 10.067 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.266 7.060 11.215 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.470 5.971 10.096 1.00 0.00 H new ATOM 0 HD2 LYS A 51 104.629 4.458 11.030 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.130 5.358 12.449 1.00 0.00 H new ATOM 0 HE2 LYS A 51 102.084 4.310 12.580 1.00 0.00 H new ATOM 0 HE3 LYS A 51 101.923 4.157 10.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.305 2.047 12.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 103.292 2.275 10.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 103.912 2.561 12.356 1.00 0.00 H new ATOM 835 N LEU A 52 105.602 7.053 6.735 1.00 0.00 N ATOM 836 CA LEU A 52 106.725 7.266 5.828 1.00 0.00 C ATOM 837 C LEU A 52 106.635 8.633 5.154 1.00 0.00 C ATOM 838 O LEU A 52 107.597 9.394 5.150 1.00 0.00 O ATOM 839 CB LEU A 52 106.783 6.164 4.765 1.00 0.00 C ATOM 840 CG LEU A 52 108.106 5.397 4.704 1.00 0.00 C ATOM 841 CD1 LEU A 52 107.864 3.943 4.329 1.00 0.00 C ATOM 842 CD2 LEU A 52 109.055 6.055 3.713 1.00 0.00 C ATOM 0 H LEU A 52 105.070 6.201 6.558 1.00 0.00 H new ATOM 0 HA LEU A 52 107.639 7.231 6.421 1.00 0.00 H new ATOM 0 HB2 LEU A 52 105.977 5.455 4.953 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.593 6.610 3.789 1.00 0.00 H new ATOM 0 HG LEU A 52 108.566 5.423 5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 52 108.816 3.414 4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.220 3.477 5.075 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.382 3.894 3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.991 5.498 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.601 6.059 2.722 1.00 0.00 H new ATOM 0 HD23 LEU A 52 109.253 7.080 4.025 1.00 0.00 H new ATOM 854 N ASN A 53 105.474 8.938 4.586 1.00 0.00 N ATOM 855 CA ASN A 53 105.262 10.210 3.897 1.00 0.00 C ATOM 856 C ASN A 53 105.703 11.389 4.763 1.00 0.00 C ATOM 857 O ASN A 53 106.244 12.370 4.257 1.00 0.00 O ATOM 858 CB ASN A 53 103.780 10.324 3.491 1.00 0.00 C ATOM 859 CG ASN A 53 103.019 11.428 4.204 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.044 11.527 5.430 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.323 12.256 3.431 1.00 0.00 N ATOM 0 H ASN A 53 104.662 8.321 4.588 1.00 0.00 H new ATOM 0 HA ASN A 53 105.876 10.238 2.997 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.722 10.495 2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.287 9.372 3.689 1.00 0.00 H new ATOM 0 HD21 ASN A 53 101.781 13.011 3.851 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.331 12.136 2.418 1.00 0.00 H new ATOM 868 N ASP A 54 105.486 11.284 6.062 1.00 0.00 N ATOM 869 CA ASP A 54 105.882 12.348 6.974 1.00 0.00 C ATOM 870 C ASP A 54 107.401 12.391 7.129 1.00 0.00 C ATOM 871 O ASP A 54 108.025 13.436 6.948 1.00 0.00 O ATOM 872 CB ASP A 54 105.218 12.158 8.339 1.00 0.00 C ATOM 873 CG ASP A 54 103.922 12.936 8.461 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.139 12.942 7.488 1.00 0.00 O ATOM 875 OD2 ASP A 54 103.691 13.540 9.530 1.00 0.00 O ATOM 0 H ASP A 54 105.042 10.481 6.508 1.00 0.00 H new ATOM 0 HA ASP A 54 105.551 13.297 6.552 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.020 11.098 8.500 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.906 12.476 9.123 1.00 0.00 H new ATOM 880 N ALA A 55 107.984 11.253 7.492 1.00 0.00 N ATOM 881 CA ALA A 55 109.426 11.154 7.707 1.00 0.00 C ATOM 882 C ALA A 55 110.256 11.447 6.452 1.00 0.00 C ATOM 883 O ALA A 55 111.328 12.044 6.551 1.00 0.00 O ATOM 884 CB ALA A 55 109.772 9.775 8.247 1.00 0.00 C ATOM 0 H ALA A 55 107.478 10.381 7.645 1.00 0.00 H new ATOM 0 HA ALA A 55 109.685 11.924 8.433 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.848 9.706 8.406 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.255 9.614 9.193 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.461 9.015 7.530 1.00 0.00 H new