USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 343 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 29 ASN :FLIP amide:sc= -0.248! F(o=-4,f=-2.8!) USER MOD Set 1.2: A 33 GLN :FLIP amide:sc= -2.51! C(o=-5.4!,f=-2.8!) USER MOD Set 2.1: A 22 ASN : amide:sc= -0.0132 K(o=-0.25,f=-2!) USER MOD Set 2.2: A 53 ASN :FLIP amide:sc= -0.24 F(o=-1.2,f=-0.25) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0491 K(o=-0.049,f=-0.82) USER MOD Single : A 24 ASN : amide:sc= -2.83! C(o=-2.8!,f=-15!) USER MOD Single : A 27 GLN : amide:sc= -4.23! C(o=-4.2!,f=-4.6!) USER MOD Single : A 34 SER OG : rot 80:sc= 0.659 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0836 (180deg=-0.689) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.482 F(o=-1.9,f=-0.48) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.0544 (180deg=-0.65) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.115 -2.519 71.232 1.00 23.31 N ATOM 168 CA GLN A 11 -6.552 -3.725 71.821 1.00 35.21 C ATOM 169 C GLN A 11 -6.944 -4.947 70.997 1.00 31.32 C ATOM 170 O GLN A 11 -6.144 -5.867 70.814 1.00 14.42 O ATOM 171 CB GLN A 11 -7.056 -3.888 73.258 1.00 43.44 C ATOM 172 CG GLN A 11 -6.304 -5.032 73.939 1.00 25.43 C ATOM 173 CD GLN A 11 -6.777 -5.179 75.382 1.00 5.02 C ATOM 174 OE1 GLN A 11 -7.536 -4.346 75.875 1.00 45.33 O ATOM 175 NE2 GLN A 11 -6.374 -6.199 76.089 1.00 62.12 N ATOM 0 HA GLN A 11 -5.466 -3.637 71.828 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -6.909 -2.961 73.813 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.127 -4.093 73.258 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.471 -5.962 73.396 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.232 -4.838 73.917 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -5.745 -6.888 75.677 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -6.688 -6.307 77.053 1.00 62.12 H new ATOM 184 N ASN A 12 -8.172 -4.947 70.486 1.00 13.41 N ATOM 185 CA ASN A 12 -8.640 -6.059 69.667 1.00 72.10 C ATOM 186 C ASN A 12 -7.703 -6.298 68.497 1.00 64.04 C ATOM 187 O ASN A 12 -7.438 -7.442 68.121 1.00 71.12 O ATOM 188 CB ASN A 12 -10.039 -5.756 69.125 1.00 65.50 C ATOM 189 CG ASN A 12 -10.594 -6.977 68.397 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.658 -6.991 67.168 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.979 -8.013 69.082 1.00 22.34 N ATOM 0 H ASN A 12 -8.853 -4.200 70.622 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.667 -6.951 70.293 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.703 -5.478 69.944 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.998 -4.905 68.445 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -11.335 -8.839 68.601 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.925 -8.000 70.100 1.00 22.34 H new ATOM 198 N ALA A 13 -7.204 -5.215 67.917 1.00 31.21 N ATOM 199 CA ALA A 13 -6.307 -5.340 66.786 1.00 71.52 C ATOM 200 C ALA A 13 -5.030 -6.066 67.180 1.00 24.53 C ATOM 201 O ALA A 13 -4.488 -6.836 66.396 1.00 54.55 O ATOM 202 CB ALA A 13 -5.962 -3.948 66.242 1.00 63.24 C ATOM 0 H ALA A 13 -7.403 -4.258 68.207 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.809 -5.922 66.014 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.287 -4.047 65.392 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.875 -3.445 65.924 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.478 -3.362 67.023 1.00 63.24 H new ATOM 208 N PHE A 14 -4.554 -5.824 68.396 1.00 65.22 N ATOM 209 CA PHE A 14 -3.330 -6.475 68.848 1.00 35.44 C ATOM 210 C PHE A 14 -3.456 -7.988 68.791 1.00 4.41 C ATOM 211 O PHE A 14 -2.541 -8.673 68.333 1.00 71.43 O ATOM 212 CB PHE A 14 -3.018 -6.045 70.282 1.00 55.01 C ATOM 213 CG PHE A 14 -1.685 -6.617 70.699 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.502 -5.938 70.383 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.633 -7.827 71.402 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.733 -6.469 70.770 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.397 -8.358 71.789 1.00 42.42 C ATOM 218 CZ PHE A 14 0.787 -7.679 71.472 1.00 2.31 C ATOM 0 H PHE A 14 -4.986 -5.196 69.074 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.521 -6.173 68.183 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.997 -4.957 70.351 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.802 -6.392 70.956 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.543 -5.005 69.841 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.546 -8.350 71.645 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.646 -5.945 70.527 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.356 -9.291 72.332 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.741 -8.089 71.769 1.00 2.31 H new ATOM 228 N TRP A 15 -4.581 -8.514 69.255 1.00 12.23 N ATOM 229 CA TRP A 15 -4.772 -9.955 69.234 1.00 25.15 C ATOM 230 C TRP A 15 -4.707 -10.540 67.826 1.00 25.25 C ATOM 231 O TRP A 15 -4.149 -11.620 67.634 1.00 74.33 O ATOM 232 CB TRP A 15 -6.111 -10.311 69.880 1.00 34.13 C ATOM 233 CG TRP A 15 -6.039 -10.057 71.353 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.548 -8.978 71.980 1.00 42.54 C ATOM 235 CD2 TRP A 15 -5.458 -10.898 72.391 1.00 12.12 C ATOM 236 NE1 TRP A 15 -6.301 -9.088 73.337 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.634 -10.258 73.639 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.795 -12.137 72.367 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -5.171 -10.829 74.825 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -4.328 -12.716 73.559 1.00 73.32 C ATOM 241 CH2 TRP A 15 -4.516 -12.063 74.786 1.00 14.45 C ATOM 0 H TRP A 15 -5.358 -7.978 69.642 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.951 -10.393 69.802 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.910 -9.717 69.437 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -6.350 -11.358 69.692 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -7.065 -8.160 71.501 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.578 -8.391 74.028 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -4.644 -12.647 71.427 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -5.318 -10.321 75.767 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.821 -13.669 73.530 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -4.155 -12.513 75.699 1.00 14.45 H new ATOM 252 N GLU A 16 -5.281 -9.860 66.829 1.00 74.21 N ATOM 253 CA GLU A 16 -5.232 -10.425 65.484 1.00 41.10 C ATOM 254 C GLU A 16 -3.804 -10.490 64.951 1.00 51.32 C ATOM 255 O GLU A 16 -3.410 -11.479 64.330 1.00 41.00 O ATOM 256 CB GLU A 16 -6.089 -9.587 64.539 1.00 2.25 C ATOM 257 CG GLU A 16 -7.554 -9.675 64.968 1.00 70.52 C ATOM 258 CD GLU A 16 -8.421 -8.894 63.990 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.857 -8.209 63.156 1.00 0.43 O ATOM 260 OE2 GLU A 16 -9.633 -8.993 64.090 1.00 3.24 O ATOM 0 H GLU A 16 -5.761 -8.964 66.920 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.620 -11.442 65.538 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.756 -8.549 64.553 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.976 -9.944 63.515 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.872 -10.717 64.999 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.673 -9.275 65.975 1.00 70.52 H new ATOM 267 N ILE A 17 -3.011 -9.455 65.237 1.00 1.12 N ATOM 268 CA ILE A 17 -1.616 -9.458 64.815 1.00 74.12 C ATOM 269 C ILE A 17 -0.878 -10.582 65.515 1.00 52.43 C ATOM 270 O ILE A 17 -0.048 -11.282 64.936 1.00 71.24 O ATOM 271 CB ILE A 17 -0.951 -8.111 65.149 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.719 -6.933 64.519 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.482 -8.108 64.621 1.00 5.42 C ATOM 274 CD1 ILE A 17 -2.040 -7.214 63.050 1.00 11.10 C ATOM 0 H ILE A 17 -3.306 -8.623 65.748 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.573 -9.609 63.736 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.960 -7.990 66.232 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.643 -6.760 65.071 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -1.125 -6.023 64.598 1.00 21.11 H new ATOM 0 HG21 ILE A 17 0.955 -7.154 64.857 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.044 -8.917 65.088 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.472 -8.251 63.540 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.582 -6.368 62.628 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -1.113 -7.363 62.497 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.654 -8.111 62.977 1.00 11.10 H new ATOM 286 N LEU A 18 -1.195 -10.711 66.791 1.00 13.32 N ATOM 287 CA LEU A 18 -0.594 -11.710 67.650 1.00 64.35 C ATOM 288 C LEU A 18 -0.875 -13.129 67.150 1.00 73.55 C ATOM 289 O LEU A 18 -0.021 -14.012 67.229 1.00 1.11 O ATOM 290 CB LEU A 18 -1.201 -11.499 69.040 1.00 23.24 C ATOM 291 CG LEU A 18 -0.564 -12.407 70.093 1.00 32.10 C ATOM 292 CD1 LEU A 18 0.860 -11.927 70.415 1.00 51.45 C ATOM 293 CD2 LEU A 18 -1.421 -12.344 71.366 1.00 62.50 C ATOM 0 H LEU A 18 -1.881 -10.121 67.261 1.00 13.32 H new ATOM 0 HA LEU A 18 0.491 -11.602 67.663 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.074 -10.458 69.336 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -2.273 -11.690 68.999 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.512 -13.428 69.716 1.00 32.10 H new ATOM 0 HD11 LEU A 18 1.303 -12.581 71.166 1.00 51.45 H new ATOM 0 HD12 LEU A 18 1.466 -11.951 69.509 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.822 -10.907 70.799 1.00 51.45 H new ATOM 0 HD21 LEU A 18 -0.984 -12.986 72.131 1.00 62.50 H new ATOM 0 HD22 LEU A 18 -1.457 -11.317 71.730 1.00 62.50 H new ATOM 0 HD23 LEU A 18 -2.432 -12.684 71.141 1.00 62.50 H new ATOM 305 N HIS A 19 -2.096 -13.333 66.663 1.00 44.31 N ATOM 306 CA HIS A 19 -2.530 -14.642 66.172 1.00 21.24 C ATOM 307 C HIS A 19 -1.708 -15.190 65.001 1.00 30.12 C ATOM 308 O HIS A 19 -1.394 -16.369 64.979 1.00 12.43 O ATOM 309 CB HIS A 19 -3.997 -14.562 65.749 1.00 12.43 C ATOM 310 CG HIS A 19 -4.472 -15.927 65.331 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.457 -16.342 64.009 1.00 65.23 N ATOM 312 CD2 HIS A 19 -4.975 -16.983 66.049 1.00 34.10 C ATOM 313 CE1 HIS A 19 -4.937 -17.598 63.972 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.268 -18.037 65.189 1.00 31.43 N ATOM 0 H HIS A 19 -2.808 -12.605 66.597 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.381 -15.334 67.001 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.605 -14.190 66.574 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.112 -13.857 64.926 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.121 -16.994 67.119 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.042 -18.180 63.068 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -5.653 -18.949 65.435 1.00 31.43 H new ATOM 323 N LEU A 20 -1.402 -14.331 64.027 1.00 53.41 N ATOM 324 CA LEU A 20 -0.683 -14.739 62.798 1.00 33.53 C ATOM 325 C LEU A 20 0.334 -15.868 63.034 1.00 54.01 C ATOM 326 O LEU A 20 1.503 -15.586 63.300 1.00 31.14 O ATOM 327 CB LEU A 20 0.083 -13.536 62.232 1.00 25.23 C ATOM 328 CG LEU A 20 -0.829 -12.305 62.135 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.008 -11.110 61.647 1.00 11.51 C ATOM 330 CD2 LEU A 20 -1.965 -12.575 61.146 1.00 14.15 C ATOM 0 H LEU A 20 -1.639 -13.339 64.058 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.442 -15.105 62.107 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.938 -13.311 62.869 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.476 -13.781 61.246 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.252 -12.090 63.117 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.650 -10.232 61.576 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.800 -10.912 62.351 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.412 -11.333 60.666 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.608 -11.697 61.082 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.548 -12.791 60.163 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.550 -13.429 61.488 1.00 14.15 H new ATOM 342 N PRO A 21 -0.058 -17.143 62.962 1.00 5.43 N ATOM 343 CA PRO A 21 0.914 -18.256 63.210 1.00 4.55 C ATOM 344 C PRO A 21 2.006 -18.322 62.136 1.00 42.01 C ATOM 345 O PRO A 21 3.148 -18.697 62.404 1.00 40.55 O ATOM 346 CB PRO A 21 0.035 -19.517 63.210 1.00 51.03 C ATOM 347 CG PRO A 21 -1.139 -19.169 62.353 1.00 52.01 C ATOM 348 CD PRO A 21 -1.398 -17.672 62.567 1.00 10.12 C ATOM 0 HA PRO A 21 1.462 -18.126 64.143 1.00 4.55 H new ATOM 0 HB2 PRO A 21 0.575 -20.375 62.810 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.278 -19.780 64.220 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -0.932 -19.382 61.304 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.012 -19.759 62.632 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -1.767 -17.194 61.660 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.143 -17.500 63.344 1.00 10.12 H new ATOM 356 N ASN A 22 1.615 -17.968 60.913 1.00 21.44 N ATOM 357 CA ASN A 22 2.516 -17.990 59.762 1.00 1.13 C ATOM 358 C ASN A 22 3.749 -17.112 59.938 1.00 54.44 C ATOM 359 O ASN A 22 4.813 -17.417 59.399 1.00 64.32 O ATOM 360 CB ASN A 22 1.770 -17.579 58.488 1.00 64.41 C ATOM 361 CG ASN A 22 0.694 -18.611 58.151 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.716 -19.723 58.678 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.236 -18.317 57.279 1.00 41.12 N ATOM 0 H ASN A 22 0.668 -17.659 60.692 1.00 21.44 H new ATOM 0 HA ASN A 22 2.868 -19.018 59.676 1.00 1.13 H new ATOM 0 HB2 ASN A 22 1.314 -16.599 58.625 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.472 -17.491 57.659 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -0.944 -19.010 57.035 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.253 -17.395 56.843 1.00 41.12 H new ATOM 370 N LEU A 23 3.597 -15.989 60.635 1.00 72.44 N ATOM 371 CA LEU A 23 4.709 -15.050 60.789 1.00 24.15 C ATOM 372 C LEU A 23 5.526 -15.364 62.039 1.00 4.35 C ATOM 373 O LEU A 23 4.974 -15.765 63.064 1.00 20.33 O ATOM 374 CB LEU A 23 4.165 -13.623 60.905 1.00 62.31 C ATOM 375 CG LEU A 23 3.231 -13.306 59.728 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.857 -11.823 59.765 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.894 -13.648 58.391 1.00 50.21 C ATOM 0 H LEU A 23 2.731 -15.708 61.096 1.00 72.44 H new ATOM 0 HA LEU A 23 5.352 -15.144 59.914 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.626 -13.508 61.846 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.992 -12.913 60.922 1.00 62.31 H new ATOM 0 HG LEU A 23 2.332 -13.915 59.821 1.00 5.24 H new ATOM 0 HD11 LEU A 23 2.194 -11.594 58.931 1.00 2.41 H new ATOM 0 HD12 LEU A 23 2.350 -11.599 60.704 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.760 -11.218 59.687 1.00 2.41 H new ATOM 0 HD21 LEU A 23 3.210 -13.413 57.575 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.807 -13.064 58.278 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.137 -14.710 58.367 1.00 50.21 H new ATOM 389 N ASN A 24 6.846 -15.168 61.955 1.00 53.33 N ATOM 390 CA ASN A 24 7.704 -15.430 63.105 1.00 34.12 C ATOM 391 C ASN A 24 7.562 -14.271 64.081 1.00 21.20 C ATOM 392 O ASN A 24 6.948 -13.256 63.754 1.00 4.03 O ATOM 393 CB ASN A 24 9.172 -15.574 62.682 1.00 54.45 C ATOM 394 CG ASN A 24 9.767 -14.211 62.335 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.209 -13.496 63.229 1.00 52.10 O ATOM 396 ND2 ASN A 24 9.795 -13.799 61.105 1.00 10.10 N ATOM 0 H ASN A 24 7.331 -14.836 61.121 1.00 53.33 H new ATOM 0 HA ASN A 24 7.400 -16.367 63.572 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.745 -16.033 63.488 1.00 54.45 H new ATOM 0 HB3 ASN A 24 9.245 -16.239 61.821 1.00 54.45 H new ATOM 0 HD21 ASN A 24 10.184 -12.883 60.883 1.00 10.10 H new ATOM 0 HD22 ASN A 24 9.428 -14.392 60.360 1.00 10.10 H new ATOM 403 N GLU A 25 8.096 -14.421 65.281 1.00 2.50 N ATOM 404 CA GLU A 25 7.961 -13.358 66.262 1.00 70.01 C ATOM 405 C GLU A 25 8.648 -12.055 65.832 1.00 23.41 C ATOM 406 O GLU A 25 8.129 -10.975 66.109 1.00 54.44 O ATOM 407 CB GLU A 25 8.571 -13.823 67.589 1.00 41.34 C ATOM 408 CG GLU A 25 7.775 -15.002 68.170 1.00 14.41 C ATOM 409 CD GLU A 25 6.335 -14.594 68.475 1.00 31.22 C ATOM 410 OE1 GLU A 25 6.081 -13.404 68.572 1.00 60.43 O ATOM 411 OE2 GLU A 25 5.511 -15.480 68.627 1.00 53.54 O ATOM 0 H GLU A 25 8.613 -15.243 65.594 1.00 2.50 H new ATOM 0 HA GLU A 25 6.896 -13.147 66.364 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.608 -14.120 67.434 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.579 -12.997 68.300 1.00 41.34 H new ATOM 0 HG2 GLU A 25 7.780 -15.832 67.463 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.257 -15.357 69.081 1.00 14.41 H new ATOM 418 N GLU A 26 9.808 -12.126 65.168 1.00 15.03 N ATOM 419 CA GLU A 26 10.467 -10.882 64.761 1.00 73.00 C ATOM 420 C GLU A 26 9.630 -10.110 63.744 1.00 60.10 C ATOM 421 O GLU A 26 9.507 -8.882 63.814 1.00 20.24 O ATOM 422 CB GLU A 26 11.850 -11.186 64.168 1.00 33.15 C ATOM 423 CG GLU A 26 12.602 -9.880 63.882 1.00 23.24 C ATOM 424 CD GLU A 26 13.933 -10.186 63.203 1.00 21.30 C ATOM 425 OE1 GLU A 26 14.199 -11.352 62.965 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.665 -9.248 62.929 1.00 33.33 O ATOM 0 H GLU A 26 10.290 -12.987 64.911 1.00 15.03 H new ATOM 0 HA GLU A 26 10.578 -10.261 65.650 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.424 -11.800 64.862 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.741 -11.761 63.248 1.00 33.15 H new ATOM 0 HG2 GLU A 26 11.998 -9.235 63.244 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.774 -9.338 64.812 1.00 23.24 H new ATOM 433 N GLN A 27 9.035 -10.837 62.807 1.00 53.11 N ATOM 434 CA GLN A 27 8.204 -10.197 61.807 1.00 10.33 C ATOM 435 C GLN A 27 7.027 -9.503 62.468 1.00 42.41 C ATOM 436 O GLN A 27 6.619 -8.412 62.067 1.00 34.43 O ATOM 437 CB GLN A 27 7.756 -11.212 60.760 1.00 64.43 C ATOM 438 CG GLN A 27 7.059 -10.481 59.615 1.00 31.30 C ATOM 439 CD GLN A 27 6.689 -11.475 58.528 1.00 54.30 C ATOM 440 OE1 GLN A 27 7.107 -12.631 58.582 1.00 43.24 O ATOM 441 NE2 GLN A 27 5.923 -11.099 57.539 1.00 5.41 N ATOM 0 H GLN A 27 9.112 -11.851 62.722 1.00 53.11 H new ATOM 0 HA GLN A 27 8.786 -9.434 61.291 1.00 10.33 H new ATOM 0 HB2 GLN A 27 8.615 -11.766 60.383 1.00 64.43 H new ATOM 0 HB3 GLN A 27 7.079 -11.939 61.208 1.00 64.43 H new ATOM 0 HG2 GLN A 27 6.164 -9.978 59.982 1.00 31.30 H new ATOM 0 HG3 GLN A 27 7.714 -9.710 59.210 1.00 31.30 H new ATOM 0 HE21 GLN A 27 5.578 -10.140 57.497 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.670 -11.764 56.809 1.00 5.41 H new ATOM 450 N ARG A 28 6.491 -10.154 63.497 1.00 62.14 N ATOM 451 CA ARG A 28 5.366 -9.607 64.235 1.00 4.15 C ATOM 452 C ARG A 28 5.723 -8.227 64.769 1.00 35.40 C ATOM 453 O ARG A 28 4.899 -7.313 64.772 1.00 32.24 O ATOM 454 CB ARG A 28 5.006 -10.547 65.389 1.00 51.12 C ATOM 455 CG ARG A 28 3.749 -10.045 66.096 1.00 62.14 C ATOM 456 CD ARG A 28 3.450 -10.933 67.302 1.00 71.02 C ATOM 457 NE ARG A 28 3.201 -12.303 66.865 1.00 31.13 N ATOM 458 CZ ARG A 28 3.341 -13.329 67.700 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.703 -13.119 68.937 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.111 -14.544 67.284 1.00 12.35 N ATOM 0 H ARG A 28 6.820 -11.059 63.835 1.00 62.14 H new ATOM 0 HA ARG A 28 4.506 -9.514 63.572 1.00 4.15 H new ATOM 0 HB2 ARG A 28 4.842 -11.556 65.010 1.00 51.12 H new ATOM 0 HB3 ARG A 28 5.834 -10.602 66.096 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.888 -9.013 66.417 1.00 62.14 H new ATOM 0 HG3 ARG A 28 2.904 -10.053 65.407 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.290 -10.911 67.997 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.582 -10.551 67.839 1.00 71.02 H new ATOM 0 HE ARG A 28 2.914 -12.477 65.902 1.00 31.13 H new ATOM 0 HH11 ARG A 28 3.878 -12.168 69.263 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.810 -13.906 69.577 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.824 -14.707 66.319 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.218 -15.331 67.924 1.00 12.35 H new ATOM 474 N ASN A 29 6.969 -8.087 65.212 1.00 24.15 N ATOM 475 CA ASN A 29 7.445 -6.817 65.741 1.00 60.44 C ATOM 476 C ASN A 29 7.271 -5.693 64.737 1.00 75.34 C ATOM 477 O ASN A 29 6.987 -4.559 65.121 1.00 70.51 O ATOM 478 CB ASN A 29 8.920 -6.913 66.137 1.00 73.24 C ATOM 479 CG ASN A 29 9.351 -5.628 66.839 1.00 64.23 C ATOM 480 OD1 ASN A 29 8.926 -5.371 68.043 1.00 23.13 O flip ATOM 481 ND2 ASN A 29 10.078 -4.820 66.259 1.00 22.23 N flip ATOM 0 H ASN A 29 7.663 -8.835 65.215 1.00 24.15 H new ATOM 0 HA ASN A 29 6.844 -6.594 66.623 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.074 -7.768 66.796 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.534 -7.078 65.252 1.00 73.24 H new ATOM 0 HD21 ASN A 29 10.412 -5.020 65.316 1.00 22.23 H new ATOM 0 HD22 ASN A 29 10.346 -3.951 66.722 1.00 22.23 H new ATOM 488 N GLY A 30 7.487 -5.980 63.455 1.00 62.31 N ATOM 489 CA GLY A 30 7.383 -4.911 62.470 1.00 31.33 C ATOM 490 C GLY A 30 6.027 -4.206 62.536 1.00 73.22 C ATOM 491 O GLY A 30 5.978 -2.976 62.509 1.00 3.32 O ATOM 0 H GLY A 30 7.725 -6.901 63.087 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.178 -4.185 62.637 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.531 -5.322 61.471 1.00 31.33 H new ATOM 495 N PHE A 31 4.929 -4.952 62.695 1.00 73.50 N ATOM 496 CA PHE A 31 3.632 -4.291 62.841 1.00 73.42 C ATOM 497 C PHE A 31 3.550 -3.450 64.109 1.00 41.15 C ATOM 498 O PHE A 31 2.961 -2.369 64.105 1.00 74.33 O ATOM 499 CB PHE A 31 2.445 -5.272 62.811 1.00 34.44 C ATOM 500 CG PHE A 31 2.227 -5.837 61.424 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.496 -5.075 60.505 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.714 -7.099 61.055 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.248 -5.561 59.222 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.459 -7.590 59.763 1.00 64.45 C ATOM 505 CZ PHE A 31 1.725 -6.817 58.848 1.00 32.21 C ATOM 0 H PHE A 31 4.910 -5.971 62.725 1.00 73.50 H new ATOM 0 HA PHE A 31 3.556 -3.637 61.972 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.627 -6.086 63.512 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.541 -4.761 63.143 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.121 -4.104 60.792 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.281 -7.690 61.759 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.687 -4.965 58.518 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.828 -8.563 59.473 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.530 -7.195 57.855 1.00 32.21 H new ATOM 515 N ILE A 32 4.095 -3.969 65.208 1.00 5.31 N ATOM 516 CA ILE A 32 4.009 -3.253 66.473 1.00 13.12 C ATOM 517 C ILE A 32 4.663 -1.879 66.402 1.00 53.33 C ATOM 518 O ILE A 32 4.104 -0.898 66.887 1.00 22.52 O ATOM 519 CB ILE A 32 4.700 -4.069 67.575 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.110 -5.491 67.676 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.518 -3.359 68.916 1.00 2.52 C ATOM 522 CD1 ILE A 32 2.578 -5.460 67.681 1.00 12.55 C ATOM 0 H ILE A 32 4.589 -4.861 65.247 1.00 5.31 H new ATOM 0 HA ILE A 32 2.951 -3.116 66.696 1.00 13.12 H new ATOM 0 HB ILE A 32 5.758 -4.152 67.325 1.00 3.21 H new ATOM 0 HG12 ILE A 32 4.461 -6.093 66.838 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.469 -5.972 68.586 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.007 -3.935 69.702 1.00 2.52 H new ATOM 0 HG22 ILE A 32 4.962 -2.365 68.865 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.455 -3.270 69.139 1.00 2.52 H new ATOM 0 HD11 ILE A 32 2.194 -6.477 67.753 1.00 12.55 H new ATOM 0 HD12 ILE A 32 2.229 -4.879 68.534 1.00 12.55 H new ATOM 0 HD13 ILE A 32 2.220 -5.002 66.759 1.00 12.55 H new ATOM 534 N GLN A 33 5.851 -1.802 65.815 1.00 33.25 N ATOM 535 CA GLN A 33 6.531 -0.519 65.732 1.00 44.43 C ATOM 536 C GLN A 33 5.707 0.473 64.911 1.00 41.02 C ATOM 537 O GLN A 33 5.605 1.661 65.243 1.00 62.52 O ATOM 538 CB GLN A 33 7.899 -0.740 65.089 1.00 11.33 C ATOM 539 CG GLN A 33 8.724 -1.637 66.015 1.00 23.13 C ATOM 540 CD GLN A 33 10.087 -1.936 65.404 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.981 -2.566 66.118 1.00 3.21 O flip ATOM 542 NE2 GLN A 33 10.326 -1.635 64.235 1.00 22.34 N flip ATOM 0 H GLN A 33 6.351 -2.589 65.401 1.00 33.25 H new ATOM 0 HA GLN A 33 6.654 -0.100 66.731 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.788 -1.205 64.109 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.404 0.213 64.934 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.853 -1.149 66.981 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.189 -2.569 66.197 1.00 23.13 H new ATOM 0 HE21 GLN A 33 9.625 -1.143 63.681 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.225 -1.878 63.820 1.00 22.34 H new ATOM 551 N SER A 34 5.093 -0.042 63.849 1.00 11.43 N ATOM 552 CA SER A 34 4.253 0.776 62.989 1.00 62.44 C ATOM 553 C SER A 34 3.083 1.358 63.762 1.00 44.14 C ATOM 554 O SER A 34 2.648 2.480 63.508 1.00 31.42 O ATOM 555 CB SER A 34 3.729 -0.064 61.825 1.00 73.44 C ATOM 556 OG SER A 34 4.825 -0.659 61.144 1.00 55.11 O ATOM 0 H SER A 34 5.163 -1.020 63.567 1.00 11.43 H new ATOM 0 HA SER A 34 4.858 1.598 62.607 1.00 62.44 H new ATOM 0 HB2 SER A 34 3.053 -0.836 62.194 1.00 73.44 H new ATOM 0 HB3 SER A 34 3.156 0.561 61.140 1.00 73.44 H new ATOM 0 HG SER A 34 5.125 -1.451 61.637 1.00 55.11 H new ATOM 562 N LEU A 35 2.552 0.560 64.686 1.00 61.32 N ATOM 563 CA LEU A 35 1.402 0.988 65.464 1.00 34.02 C ATOM 564 C LEU A 35 1.701 2.268 66.231 1.00 42.43 C ATOM 565 O LEU A 35 0.856 3.159 66.315 1.00 22.40 O ATOM 566 CB LEU A 35 1.052 -0.134 66.455 1.00 22.42 C ATOM 567 CG LEU A 35 -0.222 0.196 67.249 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.460 0.070 66.352 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.341 -0.787 68.422 1.00 41.21 C ATOM 0 H LEU A 35 2.897 -0.374 64.909 1.00 61.32 H new ATOM 0 HA LEU A 35 0.568 1.189 64.792 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.913 -1.070 65.913 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.883 -0.285 67.144 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.161 1.220 67.617 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.353 0.307 66.930 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.375 0.763 65.515 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.533 -0.949 65.973 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.242 -0.564 68.994 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.398 -1.806 68.039 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.532 -0.691 69.067 1.00 41.21 H new ATOM 581 N LYS A 36 2.904 2.362 66.786 1.00 14.21 N ATOM 582 CA LYS A 36 3.272 3.552 67.532 1.00 33.34 C ATOM 583 C LYS A 36 3.242 4.804 66.665 1.00 11.12 C ATOM 584 O LYS A 36 2.860 5.879 67.127 1.00 20.33 O ATOM 585 CB LYS A 36 4.671 3.382 68.127 1.00 73.11 C ATOM 586 CG LYS A 36 4.657 2.243 69.149 1.00 31.42 C ATOM 587 CD LYS A 36 6.026 2.150 69.827 1.00 4.15 C ATOM 588 CE LYS A 36 6.052 0.938 70.761 1.00 25.42 C ATOM 589 NZ LYS A 36 4.895 1.009 71.699 1.00 71.12 N ATOM 0 H LYS A 36 3.626 1.643 66.734 1.00 14.21 H new ATOM 0 HA LYS A 36 2.537 3.677 68.327 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.390 3.167 67.337 1.00 73.11 H new ATOM 0 HB3 LYS A 36 4.990 4.309 68.604 1.00 73.11 H new ATOM 0 HG2 LYS A 36 3.881 2.418 69.894 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.418 1.301 68.656 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.810 2.060 69.076 1.00 4.15 H new ATOM 0 HD3 LYS A 36 6.227 3.061 70.391 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.007 0.017 70.180 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.987 0.917 71.321 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 5.075 0.395 72.519 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 4.769 1.990 72.021 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 4.033 0.691 71.212 1.00 71.12 H new ATOM 603 N ASP A 37 3.688 4.672 65.415 1.00 24.34 N ATOM 604 CA ASP A 37 3.736 5.830 64.524 1.00 34.10 C ATOM 605 C ASP A 37 2.368 6.480 64.288 1.00 0.00 C ATOM 606 O ASP A 37 2.256 7.704 64.255 1.00 4.30 O ATOM 607 CB ASP A 37 4.324 5.404 63.179 1.00 73.02 C ATOM 608 CG ASP A 37 4.595 6.630 62.315 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.424 7.731 62.812 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.969 6.451 61.167 1.00 72.31 O ATOM 0 H ASP A 37 4.014 3.797 65.005 1.00 24.34 H new ATOM 0 HA ASP A 37 4.360 6.577 65.014 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.249 4.849 63.337 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.633 4.734 62.667 1.00 73.02 H new ATOM 615 N ASP A 38 1.329 5.657 64.111 1.00 14.53 N ATOM 616 CA ASP A 38 -0.029 6.173 63.865 1.00 52.01 C ATOM 617 C ASP A 38 -1.082 5.442 64.701 1.00 55.12 C ATOM 618 O ASP A 38 -1.815 4.623 64.147 1.00 54.45 O ATOM 619 CB ASP A 38 -0.363 6.005 62.383 1.00 64.33 C ATOM 620 CG ASP A 38 -0.294 4.532 61.996 1.00 75.33 C ATOM 621 OD1 ASP A 38 -0.036 3.721 62.870 1.00 43.12 O ATOM 622 OD2 ASP A 38 -0.502 4.236 60.830 1.00 43.15 O ATOM 0 H ASP A 38 1.397 4.639 64.132 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.046 7.224 64.152 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -1.360 6.396 62.180 1.00 64.33 H new ATOM 0 HB3 ASP A 38 0.336 6.582 61.777 1.00 64.33 H new ATOM 627 N PRO A 39 -1.204 5.670 65.984 1.00 2.35 N ATOM 628 CA PRO A 39 -2.232 4.932 66.774 1.00 63.52 C ATOM 629 C PRO A 39 -3.656 5.155 66.237 1.00 2.21 C ATOM 630 O PRO A 39 -4.495 4.258 66.310 1.00 61.23 O ATOM 631 CB PRO A 39 -2.062 5.479 68.212 1.00 53.14 C ATOM 632 CG PRO A 39 -1.285 6.757 68.070 1.00 51.34 C ATOM 633 CD PRO A 39 -0.427 6.606 66.812 1.00 64.23 C ATOM 0 HA PRO A 39 -2.094 3.852 66.719 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.030 5.659 68.680 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.531 4.766 68.842 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.956 7.611 67.982 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.661 6.931 68.947 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.279 7.561 66.309 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.562 6.212 67.044 1.00 64.23 H new ATOM 641 N SER A 40 -3.918 6.340 65.682 1.00 4.33 N ATOM 642 CA SER A 40 -5.242 6.634 65.124 1.00 13.21 C ATOM 643 C SER A 40 -5.604 5.677 63.986 1.00 51.10 C ATOM 644 O SER A 40 -6.757 5.276 63.831 1.00 32.13 O ATOM 645 CB SER A 40 -5.277 8.072 64.606 1.00 51.14 C ATOM 646 OG SER A 40 -6.605 8.400 64.220 1.00 23.14 O ATOM 0 H SER A 40 -3.244 7.102 65.607 1.00 4.33 H new ATOM 0 HA SER A 40 -5.973 6.504 65.922 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.931 8.758 65.379 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.602 8.182 63.757 1.00 51.14 H new ATOM 0 HG SER A 40 -6.631 9.322 63.889 1.00 23.14 H new ATOM 652 N GLN A 41 -4.594 5.333 63.190 1.00 64.11 N ATOM 653 CA GLN A 41 -4.754 4.436 62.038 1.00 21.21 C ATOM 654 C GLN A 41 -4.609 2.968 62.385 1.00 63.34 C ATOM 655 O GLN A 41 -4.461 2.140 61.489 1.00 64.12 O ATOM 656 CB GLN A 41 -3.797 4.801 60.909 1.00 4.21 C ATOM 657 CG GLN A 41 -4.145 6.195 60.397 1.00 53.11 C ATOM 658 CD GLN A 41 -3.193 6.600 59.284 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.067 6.107 59.213 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.617 7.416 58.362 1.00 31.31 N ATOM 0 H GLN A 41 -3.639 5.666 63.322 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.780 4.582 61.702 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.767 4.777 61.265 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.872 4.073 60.101 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.171 6.210 60.030 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.088 6.915 61.214 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.551 7.820 58.429 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.015 7.651 57.573 1.00 31.31 H new ATOM 669 N SER A 42 -4.613 2.631 63.660 1.00 22.41 N ATOM 670 CA SER A 42 -4.432 1.238 64.020 1.00 32.10 C ATOM 671 C SER A 42 -5.500 0.384 63.367 1.00 23.14 C ATOM 672 O SER A 42 -5.247 -0.775 63.040 1.00 21.14 O ATOM 673 CB SER A 42 -4.527 1.075 65.533 1.00 2.01 C ATOM 674 OG SER A 42 -5.854 1.368 65.952 1.00 23.11 O ATOM 0 H SER A 42 -4.735 3.277 64.440 1.00 22.41 H new ATOM 0 HA SER A 42 -3.449 0.918 63.675 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.259 0.058 65.819 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.821 1.742 66.028 1.00 2.01 H new ATOM 0 HG SER A 42 -5.921 1.263 66.924 1.00 23.11 H new ATOM 680 N ALA A 43 -6.678 0.942 63.134 1.00 65.21 N ATOM 681 CA ALA A 43 -7.702 0.158 62.471 1.00 63.33 C ATOM 682 C ALA A 43 -7.241 -0.199 61.061 1.00 54.34 C ATOM 683 O ALA A 43 -7.406 -1.336 60.606 1.00 22.33 O ATOM 684 CB ALA A 43 -8.988 0.977 62.379 1.00 1.04 C ATOM 0 H ALA A 43 -6.941 1.896 63.383 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.882 -0.753 63.041 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.759 0.389 61.881 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.324 1.241 63.382 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.800 1.887 61.809 1.00 1.04 H new ATOM 690 N ASN A 44 -6.636 0.778 60.377 1.00 0.42 N ATOM 691 CA ASN A 44 -6.133 0.540 59.031 1.00 64.12 C ATOM 692 C ASN A 44 -5.085 -0.565 59.030 1.00 64.33 C ATOM 693 O ASN A 44 -5.032 -1.393 58.120 1.00 73.11 O ATOM 694 CB ASN A 44 -5.504 1.824 58.487 1.00 33.42 C ATOM 695 CG ASN A 44 -6.542 2.944 58.409 1.00 41.31 C ATOM 696 OD1 ASN A 44 -6.198 4.159 58.751 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.695 2.703 58.052 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.487 1.723 60.730 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.968 0.233 58.402 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.678 2.131 59.129 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.086 1.639 57.497 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.959 1.754 57.786 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -8.387 3.452 58.022 1.00 54.12 H new ATOM 704 N LEU A 45 -4.252 -0.566 60.071 1.00 41.32 N ATOM 705 CA LEU A 45 -3.201 -1.567 60.204 1.00 63.54 C ATOM 706 C LEU A 45 -3.786 -2.960 60.342 1.00 61.15 C ATOM 707 O LEU A 45 -3.212 -3.939 59.866 1.00 54.24 O ATOM 708 CB LEU A 45 -2.330 -1.260 61.432 1.00 51.25 C ATOM 709 CG LEU A 45 -1.706 0.142 61.327 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.761 0.356 62.514 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.915 0.287 60.013 1.00 11.44 C ATOM 0 H LEU A 45 -4.287 0.114 60.830 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.591 -1.531 59.301 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.934 -1.327 62.337 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.542 -2.008 61.519 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.502 0.887 61.338 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.313 1.348 62.449 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.321 0.272 63.445 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.025 -0.399 62.494 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.481 1.286 59.958 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.119 -0.457 59.984 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.585 0.135 59.167 1.00 11.44 H new ATOM 723 N LEU A 46 -4.915 -3.044 61.032 1.00 71.41 N ATOM 724 CA LEU A 46 -5.546 -4.330 61.263 1.00 61.10 C ATOM 725 C LEU A 46 -5.874 -5.023 59.944 1.00 31.50 C ATOM 726 O LEU A 46 -5.685 -6.233 59.809 1.00 54.02 O ATOM 727 CB LEU A 46 -6.835 -4.071 62.066 1.00 60.53 C ATOM 728 CG LEU A 46 -7.471 -5.398 62.567 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.336 -5.139 63.821 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.361 -6.030 61.468 1.00 0.20 C ATOM 0 H LEU A 46 -5.406 -2.246 61.436 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.871 -4.986 61.813 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.611 -3.429 62.918 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.551 -3.535 61.443 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.660 -6.084 62.813 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.775 -6.077 64.160 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.713 -4.722 64.613 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -9.131 -4.435 63.576 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.796 -6.958 61.841 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -9.159 -5.336 61.202 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.756 -6.241 60.587 1.00 0.20 H new ATOM 742 N ALA A 47 -6.347 -4.255 58.967 1.00 34.35 N ATOM 743 CA ALA A 47 -6.677 -4.836 57.666 1.00 53.05 C ATOM 744 C ALA A 47 -5.455 -5.347 56.893 1.00 12.35 C ATOM 745 O ALA A 47 -5.518 -6.392 56.245 1.00 23.24 O ATOM 746 CB ALA A 47 -7.403 -3.794 56.815 1.00 33.42 C ATOM 0 H ALA A 47 -6.508 -3.251 59.045 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.311 -5.700 57.864 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.650 -4.225 55.845 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.319 -3.487 57.319 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.758 -2.927 56.673 1.00 33.42 H new ATOM 752 N GLU A 48 -4.358 -4.586 56.929 1.00 4.11 N ATOM 753 CA GLU A 48 -3.156 -4.960 56.188 1.00 71.31 C ATOM 754 C GLU A 48 -2.506 -6.243 56.684 1.00 53.14 C ATOM 755 O GLU A 48 -1.941 -7.000 55.895 1.00 1.34 O ATOM 756 CB GLU A 48 -2.138 -3.821 56.266 1.00 1.10 C ATOM 757 CG GLU A 48 -2.700 -2.589 55.554 1.00 43.35 C ATOM 758 CD GLU A 48 -1.670 -1.465 55.565 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.666 -1.615 56.243 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.900 -0.471 54.897 1.00 22.11 O ATOM 0 H GLU A 48 -4.279 -3.717 57.458 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.470 -5.143 55.160 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.919 -3.585 57.307 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.199 -4.125 55.804 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.964 -2.841 54.527 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.615 -2.260 56.047 1.00 43.35 H new ATOM 767 N ALA A 49 -2.542 -6.471 57.991 1.00 33.23 N ATOM 768 CA ALA A 49 -1.894 -7.655 58.535 1.00 2.00 C ATOM 769 C ALA A 49 -2.536 -8.945 58.046 1.00 71.01 C ATOM 770 O ALA A 49 -1.840 -9.912 57.738 1.00 35.52 O ATOM 771 CB ALA A 49 -1.947 -7.604 60.059 1.00 23.43 C ATOM 0 H ALA A 49 -3.000 -5.870 58.677 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.861 -7.654 58.187 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.462 -8.490 60.470 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.430 -6.711 60.411 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.986 -7.575 60.386 1.00 23.43 H new ATOM 777 N LYS A 50 -3.861 -8.964 57.969 1.00 4.25 N ATOM 778 CA LYS A 50 -4.547 -10.158 57.506 1.00 23.31 C ATOM 779 C LYS A 50 -4.126 -10.514 56.087 1.00 72.12 C ATOM 780 O LYS A 50 -3.950 -11.685 55.749 1.00 75.31 O ATOM 781 CB LYS A 50 -6.063 -9.933 57.556 1.00 25.20 C ATOM 782 CG LYS A 50 -6.798 -11.230 57.204 1.00 15.54 C ATOM 783 CD LYS A 50 -8.308 -10.973 57.200 1.00 73.13 C ATOM 784 CE LYS A 50 -9.057 -12.293 56.998 1.00 33.33 C ATOM 785 NZ LYS A 50 -10.488 -12.114 57.376 1.00 30.21 N ATOM 0 H LYS A 50 -4.469 -8.183 58.216 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.277 -10.986 58.161 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.356 -9.598 58.551 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.345 -9.145 56.858 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.476 -11.590 56.227 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.552 -12.008 57.927 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.611 -10.513 58.141 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.565 -10.273 56.405 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.981 -12.611 55.958 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.605 -13.077 57.605 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.998 -13.010 57.239 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.550 -11.829 58.374 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.915 -11.378 56.779 1.00 30.21 H new ATOM 799 N LYS A 51 -3.998 -9.487 55.252 1.00 23.43 N ATOM 800 CA LYS A 51 -3.634 -9.685 53.855 1.00 54.50 C ATOM 801 C LYS A 51 -2.274 -10.363 53.680 1.00 75.32 C ATOM 802 O LYS A 51 -2.121 -11.242 52.830 1.00 61.01 O ATOM 803 CB LYS A 51 -3.614 -8.316 53.172 1.00 24.15 C ATOM 804 CG LYS A 51 -3.374 -8.465 51.670 1.00 5.50 C ATOM 805 CD LYS A 51 -3.299 -7.072 51.044 1.00 53.11 C ATOM 806 CE LYS A 51 -3.214 -7.194 49.524 1.00 31.35 C ATOM 807 NZ LYS A 51 -2.108 -8.123 49.159 1.00 54.42 N ATOM 0 H LYS A 51 -4.141 -8.513 55.518 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.372 -10.349 53.405 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.561 -7.804 53.345 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.832 -7.697 53.611 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.449 -9.011 51.488 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.179 -9.041 51.214 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.177 -6.490 51.323 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.428 -6.538 51.425 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -4.159 -7.563 49.125 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.041 -6.214 49.079 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -1.859 -7.990 48.158 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -1.277 -7.923 49.751 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.414 -9.105 49.312 1.00 54.42 H new ATOM 821 N LEU A 52 -1.287 -9.949 54.470 1.00 14.24 N ATOM 822 CA LEU A 52 0.046 -10.535 54.357 1.00 55.12 C ATOM 823 C LEU A 52 0.021 -12.027 54.659 1.00 73.34 C ATOM 824 O LEU A 52 0.731 -12.817 54.035 1.00 73.02 O ATOM 825 CB LEU A 52 1.010 -9.823 55.320 1.00 71.21 C ATOM 826 CG LEU A 52 2.451 -10.343 55.137 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.046 -9.831 53.813 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.307 -9.845 56.305 1.00 45.20 C ATOM 0 H LEU A 52 -1.380 -9.225 55.182 1.00 14.24 H new ATOM 0 HA LEU A 52 0.390 -10.403 53.331 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.981 -8.748 55.142 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.688 -9.984 56.349 1.00 71.21 H new ATOM 0 HG LEU A 52 2.438 -11.433 55.114 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.063 -10.208 53.701 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.436 -10.181 52.980 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.062 -8.741 53.819 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.329 -10.206 56.187 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.307 -8.755 56.318 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.896 -10.219 57.243 1.00 45.20 H new ATOM 840 N ASN A 53 -0.782 -12.395 55.646 1.00 30.55 N ATOM 841 CA ASN A 53 -0.880 -13.783 56.068 1.00 12.22 C ATOM 842 C ASN A 53 -1.284 -14.716 54.935 1.00 20.35 C ATOM 843 O ASN A 53 -0.800 -15.846 54.856 1.00 22.15 O ATOM 844 CB ASN A 53 -1.901 -13.894 57.198 1.00 4.55 C ATOM 845 CG ASN A 53 -1.888 -15.304 57.780 1.00 21.40 C ATOM 846 OD1 ASN A 53 -0.906 -15.668 58.557 1.00 11.02 O flip ATOM 847 ND2 ASN A 53 -2.796 -16.092 57.520 1.00 12.51 N flip ATOM 0 H ASN A 53 -1.375 -11.751 56.169 1.00 30.55 H new ATOM 0 HA ASN A 53 0.110 -14.090 56.404 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.672 -13.168 57.978 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.897 -13.656 56.824 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -3.563 -15.804 56.912 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.782 -17.033 57.913 1.00 12.51 H new ATOM 854 N ASP A 54 -2.198 -14.267 54.085 1.00 50.01 N ATOM 855 CA ASP A 54 -2.667 -15.122 53.006 1.00 62.34 C ATOM 856 C ASP A 54 -1.536 -15.593 52.096 1.00 11.11 C ATOM 857 O ASP A 54 -1.527 -16.750 51.675 1.00 73.25 O ATOM 858 CB ASP A 54 -3.706 -14.371 52.171 1.00 11.40 C ATOM 859 CG ASP A 54 -4.367 -15.325 51.180 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.083 -16.509 51.249 1.00 44.54 O ATOM 861 OD2 ASP A 54 -5.146 -14.855 50.367 1.00 12.01 O ATOM 0 H ASP A 54 -2.620 -13.339 54.119 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.108 -16.006 53.465 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.460 -13.931 52.824 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.230 -13.550 51.636 1.00 11.40 H new