USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 381 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: B 3 ASN :FLIP amide:sc= -3! C(o=-25!,f=-23!) USER MOD Set 1.2: B 5 HIS : no HE2:sc= -20.1! C(o=-23!,f=-29!) USER MOD Set 2.1: A 19 TYR OH : rot -30:sc= 0.547 USER MOD Set 2.2: A 21 ASN : amide:sc= -0.364 K(o=0.18,f=-1.5!) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.126 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.408 K(o=-0.41,f=-2.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0832 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 160:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.293 K(o=-0.29,f=-1.8!) USER MOD Single : A 18 ASN : amide:sc= -3.63! C(o=-3.6!,f=-3.9!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -4.42! C(o=-4.4!,f=-5.9!) USER MOD Single : B 16 TYR OH : rot -80:sc= 0.00145 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 28 THR OG1 : rot 50:sc= -0.166! USER MOD Single : B 29 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.394) USER MOD Single : B 30 THR OG1 : rot 101:sc= -0.529! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.059 11.193 3.654 1.00 0.00 N ATOM 2 CA GLY A 1 0.195 10.080 2.694 1.00 0.00 C ATOM 3 C GLY A 1 -1.111 9.701 1.994 1.00 0.00 C ATOM 4 O GLY A 1 -2.184 10.098 2.404 1.00 0.00 O ATOM 0 H1 GLY A 1 0.426 12.052 3.326 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.081 11.374 3.713 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.301 10.930 4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.940 10.383 1.958 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.601 9.217 3.221 1.00 0.00 H new ATOM 10 N ILE A 2 -1.030 8.936 0.940 1.00 0.00 N ATOM 11 CA ILE A 2 -2.269 8.533 0.215 1.00 0.00 C ATOM 12 C ILE A 2 -3.098 7.602 1.098 1.00 0.00 C ATOM 13 O ILE A 2 -4.311 7.600 1.044 1.00 0.00 O ATOM 14 CB ILE A 2 -1.897 7.812 -1.085 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.689 6.900 -0.847 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.549 8.845 -2.159 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.728 5.733 -1.836 1.00 0.00 C ATOM 0 H ILE A 2 -0.161 8.573 0.550 1.00 0.00 H new ATOM 0 HA ILE A 2 -2.852 9.423 -0.022 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.743 7.210 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.236 7.464 -0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.700 6.524 0.176 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.284 8.333 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.409 9.491 -2.335 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.705 9.448 -1.824 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.131 5.084 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.646 5.164 -1.691 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.697 6.119 -2.855 1.00 0.00 H new ATOM 29 N VAL A 3 -2.457 6.814 1.913 1.00 0.00 N ATOM 30 CA VAL A 3 -3.207 5.888 2.796 1.00 0.00 C ATOM 31 C VAL A 3 -4.039 6.706 3.790 1.00 0.00 C ATOM 32 O VAL A 3 -5.185 6.401 4.055 1.00 0.00 O ATOM 33 CB VAL A 3 -2.196 4.993 3.528 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.728 4.591 4.901 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.944 3.732 2.697 1.00 0.00 C ATOM 0 H VAL A 3 -1.442 6.773 2.004 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.885 5.260 2.218 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.268 5.549 3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.997 3.957 5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.905 5.485 5.499 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.663 4.043 4.783 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.227 3.094 3.213 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.881 3.191 2.563 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.545 4.012 1.722 1.00 0.00 H new ATOM 45 N GLU A 4 -3.470 7.740 4.339 1.00 0.00 N ATOM 46 CA GLU A 4 -4.226 8.576 5.313 1.00 0.00 C ATOM 47 C GLU A 4 -5.462 9.162 4.630 1.00 0.00 C ATOM 48 O GLU A 4 -6.531 9.223 5.203 1.00 0.00 O ATOM 49 CB GLU A 4 -3.331 9.714 5.812 1.00 0.00 C ATOM 50 CG GLU A 4 -3.514 9.885 7.321 1.00 0.00 C ATOM 51 CD GLU A 4 -3.580 11.374 7.662 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.957 12.144 6.794 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.252 11.720 8.785 1.00 0.00 O ATOM 0 H GLU A 4 -2.514 8.044 4.156 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.535 7.960 6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.288 9.496 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.583 10.641 5.297 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.427 9.386 7.646 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.687 9.415 7.854 1.00 0.00 H new ATOM 60 N GLN A 5 -5.321 9.598 3.410 1.00 0.00 N ATOM 61 CA GLN A 5 -6.486 10.184 2.688 1.00 0.00 C ATOM 62 C GLN A 5 -7.355 9.067 2.110 1.00 0.00 C ATOM 63 O GLN A 5 -8.568 9.115 2.175 1.00 0.00 O ATOM 64 CB GLN A 5 -5.984 11.076 1.550 1.00 0.00 C ATOM 65 CG GLN A 5 -7.124 11.971 1.062 1.00 0.00 C ATOM 66 CD GLN A 5 -6.808 13.430 1.398 1.00 0.00 C ATOM 67 OE1 GLN A 5 -5.658 13.801 1.519 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.787 14.278 1.554 1.00 0.00 N ATOM 0 H GLN A 5 -4.449 9.574 2.881 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.078 10.776 3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.150 11.687 1.894 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.613 10.462 0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.256 11.855 -0.014 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.061 11.673 1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.753 13.966 1.452 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.587 15.253 1.778 1.00 0.00 H new ATOM 77 N CYS A 6 -6.748 8.067 1.538 1.00 0.00 N ATOM 78 CA CYS A 6 -7.545 6.952 0.947 1.00 0.00 C ATOM 79 C CYS A 6 -7.970 5.972 2.044 1.00 0.00 C ATOM 80 O CYS A 6 -8.552 4.941 1.772 1.00 0.00 O ATOM 81 CB CYS A 6 -6.699 6.214 -0.092 1.00 0.00 C ATOM 82 SG CYS A 6 -6.928 6.983 -1.714 1.00 0.00 S ATOM 0 H CYS A 6 -5.736 7.971 1.453 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.435 7.365 0.471 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.647 6.245 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.988 5.164 -0.132 1.00 0.00 H new ATOM 87 N CYS A 7 -7.683 6.277 3.280 1.00 0.00 N ATOM 88 CA CYS A 7 -8.073 5.350 4.382 1.00 0.00 C ATOM 89 C CYS A 7 -9.592 5.151 4.384 1.00 0.00 C ATOM 90 O CYS A 7 -10.313 5.795 5.120 1.00 0.00 O ATOM 91 CB CYS A 7 -7.633 5.933 5.725 1.00 0.00 C ATOM 92 SG CYS A 7 -7.153 4.584 6.833 1.00 0.00 S ATOM 0 H CYS A 7 -7.197 7.124 3.574 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.585 4.388 4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.796 6.616 5.581 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.444 6.511 6.167 1.00 0.00 H new ATOM 97 N THR A 8 -10.079 4.255 3.569 1.00 0.00 N ATOM 98 CA THR A 8 -11.547 3.996 3.520 1.00 0.00 C ATOM 99 C THR A 8 -11.782 2.604 2.931 1.00 0.00 C ATOM 100 O THR A 8 -10.953 1.725 3.056 1.00 0.00 O ATOM 101 CB THR A 8 -12.228 5.045 2.635 1.00 0.00 C ATOM 102 OG1 THR A 8 -11.890 4.805 1.276 1.00 0.00 O ATOM 103 CG2 THR A 8 -11.759 6.443 3.040 1.00 0.00 C ATOM 0 H THR A 8 -9.520 3.688 2.931 1.00 0.00 H new ATOM 0 HA THR A 8 -11.964 4.052 4.525 1.00 0.00 H new ATOM 0 HB THR A 8 -13.309 4.979 2.760 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.326 5.474 0.708 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.245 7.187 2.409 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.019 6.626 4.083 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.678 6.514 2.918 1.00 0.00 H new ATOM 111 N SER A 9 -12.894 2.394 2.280 1.00 0.00 N ATOM 112 CA SER A 9 -13.153 1.056 1.679 1.00 0.00 C ATOM 113 C SER A 9 -12.032 0.753 0.677 1.00 0.00 C ATOM 114 O SER A 9 -10.901 0.532 1.059 1.00 0.00 O ATOM 115 CB SER A 9 -14.510 1.063 0.973 1.00 0.00 C ATOM 116 OG SER A 9 -15.523 1.416 1.905 1.00 0.00 O ATOM 0 H SER A 9 -13.630 3.087 2.139 1.00 0.00 H new ATOM 0 HA SER A 9 -13.172 0.289 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.498 1.772 0.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.717 0.081 0.548 1.00 0.00 H new ATOM 0 HG SER A 9 -16.394 1.423 1.455 1.00 0.00 H new ATOM 122 N ILE A 10 -12.315 0.760 -0.601 1.00 0.00 N ATOM 123 CA ILE A 10 -11.233 0.491 -1.588 1.00 0.00 C ATOM 124 C ILE A 10 -10.884 1.799 -2.294 1.00 0.00 C ATOM 125 O ILE A 10 -11.673 2.344 -3.040 1.00 0.00 O ATOM 126 CB ILE A 10 -11.709 -0.556 -2.613 1.00 0.00 C ATOM 127 CG1 ILE A 10 -10.976 -0.376 -3.955 1.00 0.00 C ATOM 128 CG2 ILE A 10 -13.212 -0.394 -2.839 1.00 0.00 C ATOM 129 CD1 ILE A 10 -9.464 -0.552 -3.760 1.00 0.00 C ATOM 0 H ILE A 10 -13.238 0.938 -0.998 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.351 0.100 -1.080 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.491 -1.550 -2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.344 -1.103 -4.679 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.185 0.613 -4.362 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.553 -1.133 -3.564 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.740 -0.540 -1.896 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -13.417 0.607 -3.218 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.956 -0.422 -4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -9.099 0.192 -3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.261 -1.551 -3.374 1.00 0.00 H new ATOM 141 N CYS A 11 -9.702 2.297 -2.079 1.00 0.00 N ATOM 142 CA CYS A 11 -9.302 3.554 -2.755 1.00 0.00 C ATOM 143 C CYS A 11 -8.300 3.208 -3.848 1.00 0.00 C ATOM 144 O CYS A 11 -7.252 2.659 -3.574 1.00 0.00 O ATOM 145 CB CYS A 11 -8.651 4.498 -1.744 1.00 0.00 C ATOM 146 SG CYS A 11 -8.651 6.183 -2.403 1.00 0.00 S ATOM 0 H CYS A 11 -8.998 1.888 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.175 4.045 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.193 4.466 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.630 4.177 -1.536 1.00 0.00 H new ATOM 151 N SER A 12 -8.627 3.532 -5.076 1.00 0.00 N ATOM 152 CA SER A 12 -7.734 3.244 -6.236 1.00 0.00 C ATOM 153 C SER A 12 -6.676 2.197 -5.883 1.00 0.00 C ATOM 154 O SER A 12 -5.518 2.516 -5.715 1.00 0.00 O ATOM 155 CB SER A 12 -7.045 4.535 -6.672 1.00 0.00 C ATOM 156 OG SER A 12 -7.945 5.306 -7.457 1.00 0.00 O ATOM 0 H SER A 12 -9.500 3.997 -5.326 1.00 0.00 H new ATOM 0 HA SER A 12 -8.345 2.847 -7.047 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.727 5.104 -5.798 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.148 4.306 -7.247 1.00 0.00 H new ATOM 0 HG SER A 12 -7.650 6.240 -7.470 1.00 0.00 H new ATOM 162 N LEU A 13 -7.048 0.948 -5.789 1.00 0.00 N ATOM 163 CA LEU A 13 -6.025 -0.083 -5.477 1.00 0.00 C ATOM 164 C LEU A 13 -4.931 0.089 -6.510 1.00 0.00 C ATOM 165 O LEU A 13 -3.762 -0.119 -6.254 1.00 0.00 O ATOM 166 CB LEU A 13 -6.636 -1.483 -5.583 1.00 0.00 C ATOM 167 CG LEU A 13 -6.215 -2.318 -4.373 1.00 0.00 C ATOM 168 CD1 LEU A 13 -4.688 -2.358 -4.286 1.00 0.00 C ATOM 169 CD2 LEU A 13 -6.781 -1.687 -3.098 1.00 0.00 C ATOM 0 H LEU A 13 -8.000 0.604 -5.913 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.640 0.030 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.723 -1.414 -5.630 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.307 -1.966 -6.503 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.599 -3.332 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.388 -2.953 -3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.283 -2.805 -5.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.303 -1.344 -4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.482 -2.281 -2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.396 -0.673 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.869 -1.657 -3.159 1.00 0.00 H new ATOM 181 N TYR A 14 -5.317 0.521 -7.674 1.00 0.00 N ATOM 182 CA TYR A 14 -4.316 0.776 -8.738 1.00 0.00 C ATOM 183 C TYR A 14 -3.397 1.890 -8.244 1.00 0.00 C ATOM 184 O TYR A 14 -2.212 1.899 -8.511 1.00 0.00 O ATOM 185 CB TYR A 14 -5.025 1.217 -10.020 1.00 0.00 C ATOM 186 CG TYR A 14 -4.762 0.212 -11.116 1.00 0.00 C ATOM 187 CD1 TYR A 14 -4.805 -1.159 -10.834 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.477 0.652 -12.414 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.562 -2.090 -11.851 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.235 -0.279 -13.431 1.00 0.00 C ATOM 191 CZ TYR A 14 -4.277 -1.650 -13.150 1.00 0.00 C ATOM 192 OH TYR A 14 -4.038 -2.567 -14.152 1.00 0.00 O ATOM 0 H TYR A 14 -6.285 0.709 -7.934 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.744 -0.126 -8.955 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.097 1.305 -9.843 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.670 2.202 -10.323 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.025 -1.498 -9.833 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.444 1.710 -12.631 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.594 -3.147 -11.634 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.016 0.060 -14.433 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.858 -2.095 -14.992 1.00 0.00 H new ATOM 202 N GLN A 15 -3.937 2.821 -7.497 1.00 0.00 N ATOM 203 CA GLN A 15 -3.092 3.921 -6.958 1.00 0.00 C ATOM 204 C GLN A 15 -2.156 3.338 -5.900 1.00 0.00 C ATOM 205 O GLN A 15 -0.971 3.604 -5.895 1.00 0.00 O ATOM 206 CB GLN A 15 -3.974 4.997 -6.322 1.00 0.00 C ATOM 207 CG GLN A 15 -4.379 6.019 -7.387 1.00 0.00 C ATOM 208 CD GLN A 15 -3.876 7.406 -6.983 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.916 7.527 -6.248 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.489 8.466 -7.435 1.00 0.00 N ATOM 0 H GLN A 15 -4.923 2.864 -7.240 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.516 4.373 -7.766 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.862 4.542 -5.883 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.436 5.492 -5.513 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.962 5.737 -8.354 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.463 6.032 -7.499 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.295 8.365 -8.052 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.162 9.396 -7.171 1.00 0.00 H new ATOM 219 N LEU A 16 -2.672 2.523 -5.015 1.00 0.00 N ATOM 220 CA LEU A 16 -1.795 1.910 -3.985 1.00 0.00 C ATOM 221 C LEU A 16 -0.783 1.032 -4.710 1.00 0.00 C ATOM 222 O LEU A 16 0.408 1.122 -4.490 1.00 0.00 O ATOM 223 CB LEU A 16 -2.633 1.056 -3.031 1.00 0.00 C ATOM 224 CG LEU A 16 -2.508 1.607 -1.610 1.00 0.00 C ATOM 225 CD1 LEU A 16 -3.550 2.705 -1.394 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.742 0.478 -0.603 1.00 0.00 C ATOM 0 H LEU A 16 -3.656 2.260 -4.965 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.289 2.680 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.677 1.061 -3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.296 0.020 -3.062 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.510 2.021 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.460 3.097 -0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.385 3.509 -2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.549 2.292 -1.536 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.653 0.870 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.740 0.064 -0.746 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.999 -0.305 -0.755 1.00 0.00 H new ATOM 238 N GLU A 17 -1.251 0.197 -5.596 1.00 0.00 N ATOM 239 CA GLU A 17 -0.316 -0.669 -6.361 1.00 0.00 C ATOM 240 C GLU A 17 0.598 0.224 -7.202 1.00 0.00 C ATOM 241 O GLU A 17 1.773 -0.042 -7.361 1.00 0.00 O ATOM 242 CB GLU A 17 -1.111 -1.599 -7.281 1.00 0.00 C ATOM 243 CG GLU A 17 -2.071 -2.447 -6.445 1.00 0.00 C ATOM 244 CD GLU A 17 -3.261 -2.869 -7.308 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.172 -2.726 -8.516 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.242 -3.329 -6.746 1.00 0.00 O ATOM 0 H GLU A 17 -2.239 0.078 -5.822 1.00 0.00 H new ATOM 0 HA GLU A 17 0.278 -1.272 -5.675 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.669 -1.014 -8.013 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.432 -2.243 -7.839 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.556 -3.328 -6.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.417 -1.879 -5.582 1.00 0.00 H new ATOM 253 N ASN A 18 0.063 1.288 -7.739 1.00 0.00 N ATOM 254 CA ASN A 18 0.891 2.210 -8.567 1.00 0.00 C ATOM 255 C ASN A 18 1.745 3.094 -7.653 1.00 0.00 C ATOM 256 O ASN A 18 2.742 3.649 -8.069 1.00 0.00 O ATOM 257 CB ASN A 18 -0.024 3.096 -9.415 1.00 0.00 C ATOM 258 CG ASN A 18 -0.660 2.261 -10.527 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.022 1.400 -11.098 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.903 2.483 -10.861 1.00 0.00 N ATOM 0 H ASN A 18 -0.915 1.558 -7.639 1.00 0.00 H new ATOM 0 HA ASN A 18 1.540 1.625 -9.218 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.800 3.539 -8.790 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.547 3.919 -9.845 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.338 1.933 -11.602 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.439 3.206 -10.381 1.00 0.00 H new ATOM 267 N TYR A 19 1.365 3.227 -6.410 1.00 0.00 N ATOM 268 CA TYR A 19 2.158 4.072 -5.477 1.00 0.00 C ATOM 269 C TYR A 19 3.613 3.627 -5.543 1.00 0.00 C ATOM 270 O TYR A 19 4.501 4.400 -5.842 1.00 0.00 O ATOM 271 CB TYR A 19 1.625 3.886 -4.050 1.00 0.00 C ATOM 272 CG TYR A 19 2.639 4.388 -3.046 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.683 3.555 -2.624 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.529 5.685 -2.535 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.617 4.023 -1.692 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.463 6.153 -1.603 1.00 0.00 C ATOM 277 CZ TYR A 19 4.507 5.322 -1.181 1.00 0.00 C ATOM 278 OH TYR A 19 5.427 5.783 -0.262 1.00 0.00 O ATOM 0 H TYR A 19 0.540 2.786 -6.003 1.00 0.00 H new ATOM 0 HA TYR A 19 2.078 5.123 -5.755 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.686 4.426 -3.931 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.412 2.833 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.767 2.553 -3.017 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.723 6.326 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.423 3.382 -1.367 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.378 7.155 -1.210 1.00 0.00 H new ATOM 0 HH TYR A 19 5.766 5.031 0.267 1.00 0.00 H new ATOM 288 N CYS A 20 3.847 2.376 -5.272 1.00 0.00 N ATOM 289 CA CYS A 20 5.234 1.834 -5.313 1.00 0.00 C ATOM 290 C CYS A 20 6.223 2.866 -4.767 1.00 0.00 C ATOM 291 O CYS A 20 5.855 3.784 -4.061 1.00 0.00 O ATOM 292 CB CYS A 20 5.603 1.479 -6.755 1.00 0.00 C ATOM 293 SG CYS A 20 6.397 -0.148 -6.788 1.00 0.00 S ATOM 0 H CYS A 20 3.129 1.697 -5.021 1.00 0.00 H new ATOM 0 HA CYS A 20 5.282 0.939 -4.693 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.710 1.473 -7.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.275 2.232 -7.166 1.00 0.00 H new ATOM 298 N ASN A 21 7.479 2.717 -5.084 1.00 0.00 N ATOM 299 CA ASN A 21 8.496 3.684 -4.584 1.00 0.00 C ATOM 300 C ASN A 21 9.879 3.283 -5.100 1.00 0.00 C ATOM 301 O ASN A 21 10.020 3.131 -6.302 1.00 0.00 O ATOM 302 CB ASN A 21 8.500 3.674 -3.054 1.00 0.00 C ATOM 303 CG ASN A 21 8.762 5.089 -2.535 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.103 5.546 -1.622 1.00 0.00 O ATOM 305 ND2 ASN A 21 9.705 5.807 -3.082 1.00 0.00 N ATOM 306 OXT ASN A 21 10.774 3.134 -4.284 1.00 0.00 O ATOM 0 H ASN A 21 7.846 1.966 -5.669 1.00 0.00 H new ATOM 0 HA ASN A 21 8.252 4.685 -4.941 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.543 3.309 -2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.267 2.992 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.889 6.751 -2.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.258 5.424 -3.848 1.00 0.00 H new TER 313 ASN A 21 ATOM 314 N PHE B 1 -14.801 -5.748 -7.324 1.00 0.00 N ATOM 315 CA PHE B 1 -13.592 -4.909 -7.091 1.00 0.00 C ATOM 316 C PHE B 1 -13.550 -4.472 -5.626 1.00 0.00 C ATOM 317 O PHE B 1 -14.300 -3.616 -5.202 1.00 0.00 O ATOM 318 CB PHE B 1 -13.647 -3.673 -7.990 1.00 0.00 C ATOM 319 CG PHE B 1 -12.335 -2.930 -7.907 1.00 0.00 C ATOM 320 CD1 PHE B 1 -11.138 -3.589 -8.211 1.00 0.00 C ATOM 321 CD2 PHE B 1 -12.316 -1.583 -7.527 1.00 0.00 C ATOM 322 CE1 PHE B 1 -9.921 -2.900 -8.135 1.00 0.00 C ATOM 323 CE2 PHE B 1 -11.100 -0.894 -7.450 1.00 0.00 C ATOM 324 CZ PHE B 1 -9.902 -1.553 -7.754 1.00 0.00 C ATOM 0 H1 PHE B 1 -14.830 -6.046 -8.320 1.00 0.00 H new ATOM 0 H2 PHE B 1 -14.763 -6.588 -6.713 1.00 0.00 H new ATOM 0 H3 PHE B 1 -15.654 -5.196 -7.102 1.00 0.00 H new ATOM 0 HA PHE B 1 -12.698 -5.488 -7.324 1.00 0.00 H new ATOM 0 HB2 PHE B 1 -13.845 -3.968 -9.020 1.00 0.00 H new ATOM 0 HB3 PHE B 1 -14.465 -3.022 -7.682 1.00 0.00 H new ATOM 0 HD1 PHE B 1 -11.153 -4.628 -8.504 1.00 0.00 H new ATOM 0 HD2 PHE B 1 -13.240 -1.075 -7.293 1.00 0.00 H new ATOM 0 HE1 PHE B 1 -8.997 -3.408 -8.370 1.00 0.00 H new ATOM 0 HE2 PHE B 1 -11.086 0.145 -7.156 1.00 0.00 H new ATOM 0 HZ PHE B 1 -8.963 -1.022 -7.694 1.00 0.00 H new ATOM 336 N VAL B 2 -12.678 -5.054 -4.849 1.00 0.00 N ATOM 337 CA VAL B 2 -12.587 -4.671 -3.412 1.00 0.00 C ATOM 338 C VAL B 2 -11.405 -5.398 -2.767 1.00 0.00 C ATOM 339 O VAL B 2 -11.118 -6.536 -3.080 1.00 0.00 O ATOM 340 CB VAL B 2 -13.881 -5.062 -2.696 1.00 0.00 C ATOM 341 CG1 VAL B 2 -14.228 -6.515 -3.021 1.00 0.00 C ATOM 342 CG2 VAL B 2 -13.691 -4.909 -1.185 1.00 0.00 C ATOM 0 H VAL B 2 -12.025 -5.778 -5.147 1.00 0.00 H new ATOM 0 HA VAL B 2 -12.440 -3.594 -3.330 1.00 0.00 H new ATOM 0 HB VAL B 2 -14.691 -4.414 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL B 2 -15.150 -6.792 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL B 2 -14.362 -6.625 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL B 2 -13.419 -7.165 -2.688 1.00 0.00 H new ATOM 0 HG21 VAL B 2 -14.612 -5.187 -0.672 1.00 0.00 H new ATOM 0 HG22 VAL B 2 -12.881 -5.558 -0.853 1.00 0.00 H new ATOM 0 HG23 VAL B 2 -13.445 -3.873 -0.952 1.00 0.00 H new ATOM 352 N ASN B 3 -10.716 -4.748 -1.871 1.00 0.00 N ATOM 353 CA ASN B 3 -9.550 -5.401 -1.209 1.00 0.00 C ATOM 354 C ASN B 3 -9.706 -5.313 0.311 1.00 0.00 C ATOM 355 O ASN B 3 -10.613 -4.683 0.817 1.00 0.00 O ATOM 356 CB ASN B 3 -8.263 -4.691 -1.631 1.00 0.00 C ATOM 357 CG ASN B 3 -8.160 -4.685 -3.157 1.00 0.00 C ATOM 358 OD1 ASN B 3 -8.999 -3.967 -3.853 1.00 0.00 O flip ATOM 359 ND2 ASN B 3 -7.308 -5.341 -3.723 1.00 0.00 N flip ATOM 0 H ASN B 3 -10.909 -3.793 -1.568 1.00 0.00 H new ATOM 0 HA ASN B 3 -9.504 -6.448 -1.507 1.00 0.00 H new ATOM 0 HB2 ASN B 3 -8.258 -3.669 -1.252 1.00 0.00 H new ATOM 0 HB3 ASN B 3 -7.399 -5.196 -1.200 1.00 0.00 H new ATOM 0 HD21 ASN B 3 -6.652 -5.902 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN B 3 -7.249 -5.330 -4.741 1.00 0.00 H new ATOM 366 N GLN B 4 -8.825 -5.941 1.043 1.00 0.00 N ATOM 367 CA GLN B 4 -8.920 -5.895 2.529 1.00 0.00 C ATOM 368 C GLN B 4 -8.120 -4.701 3.055 1.00 0.00 C ATOM 369 O GLN B 4 -7.433 -4.793 4.052 1.00 0.00 O ATOM 370 CB GLN B 4 -8.354 -7.189 3.117 1.00 0.00 C ATOM 371 CG GLN B 4 -7.062 -7.561 2.387 1.00 0.00 C ATOM 372 CD GLN B 4 -6.087 -8.211 3.370 1.00 0.00 C ATOM 373 OE1 GLN B 4 -6.132 -9.405 3.588 1.00 0.00 O ATOM 374 NE2 GLN B 4 -5.202 -7.469 3.977 1.00 0.00 N ATOM 0 H GLN B 4 -8.044 -6.484 0.675 1.00 0.00 H new ATOM 0 HA GLN B 4 -9.964 -5.790 2.823 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -8.159 -7.062 4.182 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -9.083 -7.994 3.021 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -7.280 -8.246 1.568 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -6.612 -6.671 1.947 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -5.165 -6.466 3.793 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -4.547 -7.892 4.635 1.00 0.00 H new ATOM 383 N HIS B 5 -8.206 -3.584 2.384 1.00 0.00 N ATOM 384 CA HIS B 5 -7.448 -2.370 2.837 1.00 0.00 C ATOM 385 C HIS B 5 -7.524 -2.264 4.362 1.00 0.00 C ATOM 386 O HIS B 5 -6.519 -2.158 5.034 1.00 0.00 O ATOM 387 CB HIS B 5 -8.039 -1.091 2.219 1.00 0.00 C ATOM 388 CG HIS B 5 -8.843 -1.429 0.995 1.00 0.00 C ATOM 389 ND1 HIS B 5 -10.181 -1.776 1.072 1.00 0.00 N ATOM 390 CD2 HIS B 5 -8.507 -1.514 -0.333 1.00 0.00 C ATOM 391 CE1 HIS B 5 -10.599 -2.053 -0.174 1.00 0.00 C ATOM 392 NE2 HIS B 5 -9.618 -1.911 -1.070 1.00 0.00 N ATOM 0 H HIS B 5 -8.767 -3.455 1.542 1.00 0.00 H new ATOM 0 HA HIS B 5 -6.412 -2.471 2.514 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.670 -0.584 2.949 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.237 -0.401 1.957 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -10.746 -1.814 1.920 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -7.530 -1.305 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -11.606 -2.354 -0.422 1.00 0.00 H new ATOM 400 N LEU B 6 -8.711 -2.296 4.910 1.00 0.00 N ATOM 401 CA LEU B 6 -8.865 -2.206 6.394 1.00 0.00 C ATOM 402 C LEU B 6 -8.770 -0.749 6.853 1.00 0.00 C ATOM 403 O LEU B 6 -9.552 -0.298 7.666 1.00 0.00 O ATOM 404 CB LEU B 6 -7.770 -3.028 7.077 1.00 0.00 C ATOM 405 CG LEU B 6 -8.394 -3.913 8.156 1.00 0.00 C ATOM 406 CD1 LEU B 6 -9.031 -5.141 7.503 1.00 0.00 C ATOM 407 CD2 LEU B 6 -7.307 -4.363 9.136 1.00 0.00 C ATOM 0 H LEU B 6 -9.585 -2.381 4.391 1.00 0.00 H new ATOM 0 HA LEU B 6 -9.844 -2.600 6.668 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -7.251 -3.644 6.342 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -7.026 -2.366 7.520 1.00 0.00 H new ATOM 0 HG LEU B 6 -9.158 -3.350 8.692 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -9.476 -5.772 8.272 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -9.804 -4.822 6.804 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -8.268 -5.705 6.967 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -7.750 -4.994 9.906 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.544 -4.927 8.599 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -6.852 -3.489 9.601 1.00 0.00 H new ATOM 419 N CYS B 7 -7.812 -0.017 6.353 1.00 0.00 N ATOM 420 CA CYS B 7 -7.655 1.409 6.768 1.00 0.00 C ATOM 421 C CYS B 7 -7.257 1.455 8.243 1.00 0.00 C ATOM 422 O CYS B 7 -8.075 1.296 9.127 1.00 0.00 O ATOM 423 CB CYS B 7 -8.970 2.171 6.548 1.00 0.00 C ATOM 424 SG CYS B 7 -8.909 3.767 7.407 1.00 0.00 S ATOM 0 H CYS B 7 -7.128 -0.346 5.672 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.880 1.883 6.166 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.136 2.328 5.482 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -9.809 1.581 6.918 1.00 0.00 H new ATOM 429 N GLY B 8 -5.998 1.660 8.508 1.00 0.00 N ATOM 430 CA GLY B 8 -5.524 1.705 9.918 1.00 0.00 C ATOM 431 C GLY B 8 -4.410 0.676 10.090 1.00 0.00 C ATOM 432 O GLY B 8 -4.630 -0.417 10.575 1.00 0.00 O ATOM 0 H GLY B 8 -5.273 1.799 7.804 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.159 2.702 10.163 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.346 1.490 10.601 1.00 0.00 H new ATOM 436 N SER B 9 -3.219 1.015 9.678 1.00 0.00 N ATOM 437 CA SER B 9 -2.077 0.063 9.793 1.00 0.00 C ATOM 438 C SER B 9 -2.126 -0.929 8.627 1.00 0.00 C ATOM 439 O SER B 9 -1.136 -1.171 7.965 1.00 0.00 O ATOM 440 CB SER B 9 -2.164 -0.697 11.118 1.00 0.00 C ATOM 441 OG SER B 9 -0.867 -0.789 11.692 1.00 0.00 O ATOM 0 H SER B 9 -2.986 1.917 9.264 1.00 0.00 H new ATOM 0 HA SER B 9 -1.139 0.618 9.763 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.841 -0.184 11.801 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.573 -1.694 10.953 1.00 0.00 H new ATOM 0 HG SER B 9 -0.919 -1.274 12.542 1.00 0.00 H new ATOM 447 N HIS B 10 -3.270 -1.505 8.367 1.00 0.00 N ATOM 448 CA HIS B 10 -3.378 -2.475 7.246 1.00 0.00 C ATOM 449 C HIS B 10 -3.272 -1.733 5.913 1.00 0.00 C ATOM 450 O HIS B 10 -2.680 -2.217 4.969 1.00 0.00 O ATOM 451 CB HIS B 10 -4.724 -3.197 7.327 1.00 0.00 C ATOM 452 CG HIS B 10 -4.495 -4.652 7.631 1.00 0.00 C ATOM 453 ND1 HIS B 10 -4.468 -5.141 8.928 1.00 0.00 N ATOM 454 CD2 HIS B 10 -4.280 -5.737 6.817 1.00 0.00 C ATOM 455 CE1 HIS B 10 -4.244 -6.466 8.857 1.00 0.00 C ATOM 456 NE2 HIS B 10 -4.122 -6.881 7.594 1.00 0.00 N ATOM 0 H HIS B 10 -4.134 -1.343 8.885 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.570 -3.204 7.317 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.345 -2.746 8.101 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -5.263 -3.092 6.385 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.240 -5.707 5.738 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.172 -7.115 9.717 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -3.950 -7.832 7.268 1.00 0.00 H new ATOM 464 N LEU B 11 -3.843 -0.562 5.826 1.00 0.00 N ATOM 465 CA LEU B 11 -3.772 0.202 4.550 1.00 0.00 C ATOM 466 C LEU B 11 -2.308 0.400 4.160 1.00 0.00 C ATOM 467 O LEU B 11 -1.924 0.184 3.028 1.00 0.00 O ATOM 468 CB LEU B 11 -4.438 1.567 4.732 1.00 0.00 C ATOM 469 CG LEU B 11 -5.222 1.930 3.469 1.00 0.00 C ATOM 470 CD1 LEU B 11 -5.592 3.412 3.511 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.360 1.657 2.233 1.00 0.00 C ATOM 0 H LEU B 11 -4.353 -0.104 6.581 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.289 -0.351 3.766 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -5.106 1.545 5.593 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.683 2.327 4.934 1.00 0.00 H new ATOM 0 HG LEU B 11 -6.128 1.327 3.419 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -6.151 3.673 2.612 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -6.206 3.609 4.390 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.684 4.013 3.561 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.920 1.916 1.334 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.453 2.260 2.282 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.093 0.601 2.202 1.00 0.00 H new ATOM 483 N VAL B 12 -1.483 0.799 5.089 1.00 0.00 N ATOM 484 CA VAL B 12 -0.045 0.995 4.762 1.00 0.00 C ATOM 485 C VAL B 12 0.568 -0.361 4.429 1.00 0.00 C ATOM 486 O VAL B 12 1.247 -0.519 3.434 1.00 0.00 O ATOM 487 CB VAL B 12 0.680 1.613 5.959 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.111 1.977 5.558 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.061 2.876 6.403 1.00 0.00 C ATOM 0 H VAL B 12 -1.742 0.997 6.056 1.00 0.00 H new ATOM 0 HA VAL B 12 0.054 1.666 3.909 1.00 0.00 H new ATOM 0 HB VAL B 12 0.705 0.896 6.779 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.627 2.417 6.411 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.639 1.079 5.239 1.00 0.00 H new ATOM 0 HG13 VAL B 12 2.088 2.695 4.738 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.453 3.319 7.256 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.084 3.592 5.582 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.081 2.618 6.688 1.00 0.00 H new ATOM 499 N GLU B 13 0.315 -1.350 5.239 1.00 0.00 N ATOM 500 CA GLU B 13 0.865 -2.696 4.942 1.00 0.00 C ATOM 501 C GLU B 13 0.429 -3.076 3.529 1.00 0.00 C ATOM 502 O GLU B 13 1.115 -3.786 2.821 1.00 0.00 O ATOM 503 CB GLU B 13 0.313 -3.713 5.944 1.00 0.00 C ATOM 504 CG GLU B 13 1.445 -4.206 6.847 1.00 0.00 C ATOM 505 CD GLU B 13 1.455 -5.736 6.865 1.00 0.00 C ATOM 506 OE1 GLU B 13 0.610 -6.306 7.534 1.00 0.00 O ATOM 507 OE2 GLU B 13 2.307 -6.311 6.207 1.00 0.00 O ATOM 0 H GLU B 13 -0.246 -1.283 6.088 1.00 0.00 H new ATOM 0 HA GLU B 13 1.952 -2.689 5.018 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.474 -3.257 6.545 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.137 -4.553 5.415 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.402 -3.830 6.486 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.312 -3.821 7.858 1.00 0.00 H new ATOM 514 N ALA B 14 -0.710 -2.590 3.113 1.00 0.00 N ATOM 515 CA ALA B 14 -1.200 -2.900 1.745 1.00 0.00 C ATOM 516 C ALA B 14 -0.295 -2.209 0.726 1.00 0.00 C ATOM 517 O ALA B 14 0.139 -2.802 -0.241 1.00 0.00 O ATOM 518 CB ALA B 14 -2.634 -2.392 1.585 1.00 0.00 C ATOM 0 H ALA B 14 -1.322 -1.990 3.666 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.183 -3.978 1.583 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.991 -2.621 0.581 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -3.277 -2.879 2.318 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.658 -1.314 1.742 1.00 0.00 H new ATOM 524 N LEU B 15 0.004 -0.960 0.949 1.00 0.00 N ATOM 525 CA LEU B 15 0.891 -0.222 0.007 1.00 0.00 C ATOM 526 C LEU B 15 2.225 -0.966 -0.078 1.00 0.00 C ATOM 527 O LEU B 15 2.860 -1.023 -1.112 1.00 0.00 O ATOM 528 CB LEU B 15 1.076 1.228 0.504 1.00 0.00 C ATOM 529 CG LEU B 15 2.433 1.413 1.196 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.506 1.696 0.143 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.351 2.593 2.167 1.00 0.00 C ATOM 0 H LEU B 15 -0.329 -0.417 1.746 1.00 0.00 H new ATOM 0 HA LEU B 15 0.452 -0.175 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.998 1.916 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.274 1.482 1.198 1.00 0.00 H new ATOM 0 HG LEU B 15 2.690 0.506 1.744 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.471 1.828 0.633 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.563 0.858 -0.552 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.249 2.604 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.314 2.726 2.660 1.00 0.00 H new ATOM 0 HD22 LEU B 15 2.096 3.499 1.618 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.584 2.395 2.916 1.00 0.00 H new ATOM 543 N TYR B 16 2.653 -1.549 1.000 1.00 0.00 N ATOM 544 CA TYR B 16 3.927 -2.303 0.957 1.00 0.00 C ATOM 545 C TYR B 16 3.735 -3.494 0.021 1.00 0.00 C ATOM 546 O TYR B 16 4.516 -3.731 -0.878 1.00 0.00 O ATOM 547 CB TYR B 16 4.282 -2.799 2.360 1.00 0.00 C ATOM 548 CG TYR B 16 5.702 -3.313 2.369 1.00 0.00 C ATOM 549 CD1 TYR B 16 6.769 -2.418 2.512 1.00 0.00 C ATOM 550 CD2 TYR B 16 5.950 -4.684 2.234 1.00 0.00 C ATOM 551 CE1 TYR B 16 8.085 -2.895 2.520 1.00 0.00 C ATOM 552 CE2 TYR B 16 7.267 -5.161 2.242 1.00 0.00 C ATOM 553 CZ TYR B 16 8.334 -4.266 2.385 1.00 0.00 C ATOM 554 OH TYR B 16 9.632 -4.736 2.393 1.00 0.00 O ATOM 0 H TYR B 16 2.179 -1.536 1.903 1.00 0.00 H new ATOM 0 HA TYR B 16 4.735 -1.665 0.600 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.173 -1.990 3.082 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.596 -3.590 2.662 1.00 0.00 H new ATOM 0 HD1 TYR B 16 6.577 -1.360 2.616 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.126 -5.374 2.124 1.00 0.00 H new ATOM 0 HE1 TYR B 16 8.909 -2.205 2.630 1.00 0.00 H new ATOM 0 HE2 TYR B 16 7.459 -6.219 2.138 1.00 0.00 H new ATOM 0 HH TYR B 16 10.036 -4.595 1.512 1.00 0.00 H new ATOM 564 N LEU B 17 2.691 -4.243 0.234 1.00 0.00 N ATOM 565 CA LEU B 17 2.423 -5.425 -0.630 1.00 0.00 C ATOM 566 C LEU B 17 1.998 -4.995 -2.037 1.00 0.00 C ATOM 567 O LEU B 17 2.407 -5.584 -3.018 1.00 0.00 O ATOM 568 CB LEU B 17 1.321 -6.280 -0.001 1.00 0.00 C ATOM 569 CG LEU B 17 1.821 -7.716 0.164 1.00 0.00 C ATOM 570 CD1 LEU B 17 2.536 -7.858 1.508 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.631 -8.678 0.116 1.00 0.00 C ATOM 0 H LEU B 17 2.007 -4.086 0.974 1.00 0.00 H new ATOM 0 HA LEU B 17 3.342 -6.005 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.036 -5.869 0.968 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.430 -6.264 -0.629 1.00 0.00 H new ATOM 0 HG LEU B 17 2.515 -7.953 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.892 -8.882 1.624 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.383 -7.173 1.544 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.843 -7.621 2.315 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.986 -9.702 0.233 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.062 -8.440 0.922 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.121 -8.578 -0.842 1.00 0.00 H new ATOM 583 N VAL B 18 1.171 -3.991 -2.156 1.00 0.00 N ATOM 584 CA VAL B 18 0.732 -3.571 -3.520 1.00 0.00 C ATOM 585 C VAL B 18 1.968 -3.252 -4.357 1.00 0.00 C ATOM 586 O VAL B 18 2.104 -3.705 -5.476 1.00 0.00 O ATOM 587 CB VAL B 18 -0.178 -2.336 -3.444 1.00 0.00 C ATOM 588 CG1 VAL B 18 -1.248 -2.532 -2.371 1.00 0.00 C ATOM 589 CG2 VAL B 18 0.657 -1.106 -3.108 1.00 0.00 C ATOM 0 H VAL B 18 0.785 -3.450 -1.382 1.00 0.00 H new ATOM 0 HA VAL B 18 0.166 -4.381 -3.979 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.665 -2.197 -4.409 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.886 -1.649 -2.328 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.853 -3.405 -2.616 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.770 -2.682 -1.403 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.010 -0.230 -3.054 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.150 -1.252 -2.147 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.409 -0.954 -3.882 1.00 0.00 H new ATOM 599 N CYS B 19 2.878 -2.485 -3.825 1.00 0.00 N ATOM 600 CA CYS B 19 4.109 -2.157 -4.601 1.00 0.00 C ATOM 601 C CYS B 19 5.146 -1.499 -3.691 1.00 0.00 C ATOM 602 O CYS B 19 6.052 -0.838 -4.154 1.00 0.00 O ATOM 603 CB CYS B 19 3.753 -1.191 -5.733 1.00 0.00 C ATOM 604 SG CYS B 19 4.882 -1.443 -7.126 1.00 0.00 S ATOM 0 H CYS B 19 2.825 -2.073 -2.893 1.00 0.00 H new ATOM 0 HA CYS B 19 4.524 -3.077 -5.012 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.724 -1.353 -6.053 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.819 -0.162 -5.380 1.00 0.00 H new ATOM 609 N GLY B 20 5.038 -1.668 -2.403 1.00 0.00 N ATOM 610 CA GLY B 20 6.037 -1.025 -1.504 1.00 0.00 C ATOM 611 C GLY B 20 7.102 -2.046 -1.103 1.00 0.00 C ATOM 612 O GLY B 20 8.142 -1.698 -0.581 1.00 0.00 O ATOM 0 H GLY B 20 4.313 -2.215 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.503 -0.178 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.542 -0.633 -0.615 1.00 0.00 H new ATOM 616 N GLU B 21 6.858 -3.303 -1.348 1.00 0.00 N ATOM 617 CA GLU B 21 7.866 -4.337 -0.983 1.00 0.00 C ATOM 618 C GLU B 21 9.239 -3.896 -1.491 1.00 0.00 C ATOM 619 O GLU B 21 10.216 -3.915 -0.768 1.00 0.00 O ATOM 620 CB GLU B 21 7.486 -5.672 -1.625 1.00 0.00 C ATOM 621 CG GLU B 21 7.649 -6.796 -0.601 1.00 0.00 C ATOM 622 CD GLU B 21 8.380 -7.974 -1.247 1.00 0.00 C ATOM 623 OE1 GLU B 21 7.801 -8.599 -2.119 1.00 0.00 O ATOM 624 OE2 GLU B 21 9.508 -8.232 -0.858 1.00 0.00 O ATOM 0 H GLU B 21 6.007 -3.658 -1.784 1.00 0.00 H new ATOM 0 HA GLU B 21 7.896 -4.456 0.100 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.456 -5.636 -1.981 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.117 -5.863 -2.493 1.00 0.00 H new ATOM 0 HG2 GLU B 21 8.208 -6.437 0.263 1.00 0.00 H new ATOM 0 HG3 GLU B 21 6.672 -7.116 -0.238 1.00 0.00 H new ATOM 631 N ARG B 22 9.320 -3.496 -2.730 1.00 0.00 N ATOM 632 CA ARG B 22 10.622 -3.052 -3.287 1.00 0.00 C ATOM 633 C ARG B 22 10.752 -1.535 -3.135 1.00 0.00 C ATOM 634 O ARG B 22 11.835 -1.008 -2.978 1.00 0.00 O ATOM 635 CB ARG B 22 10.700 -3.427 -4.768 1.00 0.00 C ATOM 636 CG ARG B 22 11.210 -4.863 -4.905 1.00 0.00 C ATOM 637 CD ARG B 22 10.675 -5.473 -6.201 1.00 0.00 C ATOM 638 NE ARG B 22 11.793 -5.632 -7.173 1.00 0.00 N ATOM 639 CZ ARG B 22 11.626 -5.292 -8.422 1.00 0.00 C ATOM 640 NH1 ARG B 22 11.087 -4.141 -8.718 1.00 0.00 N ATOM 641 NH2 ARG B 22 11.996 -6.104 -9.374 1.00 0.00 N ATOM 0 H ARG B 22 8.535 -3.459 -3.381 1.00 0.00 H new ATOM 0 HA ARG B 22 11.433 -3.541 -2.747 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.717 -3.333 -5.230 1.00 0.00 H new ATOM 0 HB3 ARG B 22 11.366 -2.742 -5.293 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.300 -4.874 -4.908 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.888 -5.458 -4.050 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.215 -6.440 -5.998 1.00 0.00 H new ATOM 0 HD3 ARG B 22 9.900 -4.834 -6.623 1.00 0.00 H new ATOM 0 HE ARG B 22 12.689 -6.007 -6.862 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.796 -3.507 -7.973 1.00 0.00 H new ATOM 0 HH12 ARG B 22 10.956 -3.875 -9.694 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.416 -7.004 -9.142 1.00 0.00 H new ATOM 0 HH22 ARG B 22 11.866 -5.838 -10.350 1.00 0.00 H new ATOM 655 N GLY B 23 9.655 -0.828 -3.182 1.00 0.00 N ATOM 656 CA GLY B 23 9.717 0.654 -3.041 1.00 0.00 C ATOM 657 C GLY B 23 10.060 1.019 -1.595 1.00 0.00 C ATOM 658 O GLY B 23 10.725 2.001 -1.334 1.00 0.00 O ATOM 0 H GLY B 23 8.719 -1.213 -3.312 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.468 1.063 -3.718 1.00 0.00 H new ATOM 0 HA3 GLY B 23 8.761 1.096 -3.321 1.00 0.00 H new ATOM 662 N PHE B 24 9.612 0.235 -0.653 1.00 0.00 N ATOM 663 CA PHE B 24 9.914 0.538 0.774 1.00 0.00 C ATOM 664 C PHE B 24 11.092 -0.320 1.240 1.00 0.00 C ATOM 665 O PHE B 24 11.387 -0.400 2.416 1.00 0.00 O ATOM 666 CB PHE B 24 8.686 0.228 1.634 1.00 0.00 C ATOM 667 CG PHE B 24 7.762 1.422 1.644 1.00 0.00 C ATOM 668 CD1 PHE B 24 7.724 2.287 0.543 1.00 0.00 C ATOM 669 CD2 PHE B 24 6.944 1.665 2.753 1.00 0.00 C ATOM 670 CE1 PHE B 24 6.867 3.394 0.552 1.00 0.00 C ATOM 671 CE2 PHE B 24 6.087 2.772 2.762 1.00 0.00 C ATOM 672 CZ PHE B 24 6.049 3.636 1.662 1.00 0.00 C ATOM 0 H PHE B 24 9.050 -0.602 -0.810 1.00 0.00 H new ATOM 0 HA PHE B 24 10.170 1.593 0.874 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.165 -0.645 1.241 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.993 -0.016 2.651 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.356 2.100 -0.313 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.974 0.998 3.602 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.837 4.061 -0.297 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.455 2.959 3.618 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.388 4.490 1.669 1.00 0.00 H new ATOM 682 N PHE B 25 11.769 -0.961 0.327 1.00 0.00 N ATOM 683 CA PHE B 25 12.927 -1.811 0.720 1.00 0.00 C ATOM 684 C PHE B 25 14.130 -0.918 1.028 1.00 0.00 C ATOM 685 O PHE B 25 14.331 0.105 0.404 1.00 0.00 O ATOM 686 CB PHE B 25 13.277 -2.760 -0.429 1.00 0.00 C ATOM 687 CG PHE B 25 13.163 -4.189 0.045 1.00 0.00 C ATOM 688 CD1 PHE B 25 13.603 -4.539 1.328 1.00 0.00 C ATOM 689 CD2 PHE B 25 12.617 -5.165 -0.797 1.00 0.00 C ATOM 690 CE1 PHE B 25 13.497 -5.864 1.767 1.00 0.00 C ATOM 691 CE2 PHE B 25 12.511 -6.490 -0.357 1.00 0.00 C ATOM 692 CZ PHE B 25 12.951 -6.839 0.925 1.00 0.00 C ATOM 0 H PHE B 25 11.570 -0.933 -0.673 1.00 0.00 H new ATOM 0 HA PHE B 25 12.668 -2.393 1.605 1.00 0.00 H new ATOM 0 HB2 PHE B 25 12.607 -2.591 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE B 25 14.289 -2.563 -0.782 1.00 0.00 H new ATOM 0 HD1 PHE B 25 14.024 -3.787 1.978 1.00 0.00 H new ATOM 0 HD2 PHE B 25 12.277 -4.896 -1.786 1.00 0.00 H new ATOM 0 HE1 PHE B 25 13.837 -6.134 2.756 1.00 0.00 H new ATOM 0 HE2 PHE B 25 12.090 -7.243 -1.007 1.00 0.00 H new ATOM 0 HZ PHE B 25 12.869 -7.861 1.264 1.00 0.00 H new ATOM 702 N TYR B 26 14.932 -1.294 1.986 1.00 0.00 N ATOM 703 CA TYR B 26 16.117 -0.461 2.332 1.00 0.00 C ATOM 704 C TYR B 26 17.103 -0.463 1.155 1.00 0.00 C ATOM 705 O TYR B 26 17.425 -1.509 0.626 1.00 0.00 O ATOM 706 CB TYR B 26 16.802 -1.043 3.571 1.00 0.00 C ATOM 707 CG TYR B 26 16.011 -0.672 4.802 1.00 0.00 C ATOM 708 CD1 TYR B 26 15.752 0.674 5.089 1.00 0.00 C ATOM 709 CD2 TYR B 26 15.537 -1.674 5.658 1.00 0.00 C ATOM 710 CE1 TYR B 26 15.018 1.018 6.230 1.00 0.00 C ATOM 711 CE2 TYR B 26 14.803 -1.330 6.799 1.00 0.00 C ATOM 712 CZ TYR B 26 14.544 0.016 7.086 1.00 0.00 C ATOM 713 OH TYR B 26 13.820 0.355 8.211 1.00 0.00 O ATOM 0 H TYR B 26 14.818 -2.141 2.543 1.00 0.00 H new ATOM 0 HA TYR B 26 15.798 0.561 2.538 1.00 0.00 H new ATOM 0 HB2 TYR B 26 16.874 -2.127 3.485 1.00 0.00 H new ATOM 0 HB3 TYR B 26 17.820 -0.661 3.651 1.00 0.00 H new ATOM 0 HD1 TYR B 26 16.119 1.447 4.430 1.00 0.00 H new ATOM 0 HD2 TYR B 26 15.738 -2.712 5.438 1.00 0.00 H new ATOM 0 HE1 TYR B 26 14.817 2.056 6.450 1.00 0.00 H new ATOM 0 HE2 TYR B 26 14.436 -2.103 7.458 1.00 0.00 H new ATOM 0 HH TYR B 26 13.566 -0.459 8.694 1.00 0.00 H new ATOM 723 N PRO B 27 17.555 0.708 0.779 1.00 0.00 N ATOM 724 CA PRO B 27 18.506 0.869 -0.335 1.00 0.00 C ATOM 725 C PRO B 27 19.927 0.529 0.124 1.00 0.00 C ATOM 726 O PRO B 27 20.265 0.664 1.283 1.00 0.00 O ATOM 727 CB PRO B 27 18.392 2.353 -0.694 1.00 0.00 C ATOM 728 CG PRO B 27 17.837 3.064 0.563 1.00 0.00 C ATOM 729 CD PRO B 27 17.161 1.979 1.422 1.00 0.00 C ATOM 0 HA PRO B 27 18.292 0.213 -1.179 1.00 0.00 H new ATOM 0 HB2 PRO B 27 19.363 2.761 -0.974 1.00 0.00 H new ATOM 0 HB3 PRO B 27 17.728 2.497 -1.547 1.00 0.00 H new ATOM 0 HG2 PRO B 27 18.639 3.553 1.117 1.00 0.00 H new ATOM 0 HG3 PRO B 27 17.123 3.839 0.286 1.00 0.00 H new ATOM 0 HD2 PRO B 27 17.499 2.023 2.457 1.00 0.00 H new ATOM 0 HD3 PRO B 27 16.078 2.099 1.435 1.00 0.00 H new ATOM 737 N THR B 28 20.763 0.089 -0.777 1.00 0.00 N ATOM 738 CA THR B 28 22.160 -0.257 -0.393 1.00 0.00 C ATOM 739 C THR B 28 22.142 -1.164 0.839 1.00 0.00 C ATOM 740 O THR B 28 22.194 -0.703 1.962 1.00 0.00 O ATOM 741 CB THR B 28 22.932 1.025 -0.071 1.00 0.00 C ATOM 742 OG1 THR B 28 22.052 1.968 0.526 1.00 0.00 O ATOM 743 CG2 THR B 28 23.513 1.611 -1.359 1.00 0.00 C ATOM 0 H THR B 28 20.538 -0.046 -1.763 1.00 0.00 H new ATOM 0 HA THR B 28 22.645 -0.777 -1.219 1.00 0.00 H new ATOM 0 HB THR B 28 23.744 0.797 0.619 1.00 0.00 H new ATOM 0 HG1 THR B 28 21.566 1.541 1.262 1.00 0.00 H new ATOM 0 HG21 THR B 28 24.062 2.524 -1.128 1.00 0.00 H new ATOM 0 HG22 THR B 28 24.188 0.887 -1.816 1.00 0.00 H new ATOM 0 HG23 THR B 28 22.703 1.840 -2.052 1.00 0.00 H new ATOM 751 N LYS B 29 22.070 -2.451 0.638 1.00 0.00 N ATOM 752 CA LYS B 29 22.050 -3.386 1.798 1.00 0.00 C ATOM 753 C LYS B 29 23.481 -3.627 2.281 1.00 0.00 C ATOM 754 O LYS B 29 24.317 -4.127 1.554 1.00 0.00 O ATOM 755 CB LYS B 29 21.426 -4.716 1.369 1.00 0.00 C ATOM 756 CG LYS B 29 22.075 -5.188 0.067 1.00 0.00 C ATOM 757 CD LYS B 29 21.033 -5.184 -1.053 1.00 0.00 C ATOM 758 CE LYS B 29 21.717 -4.874 -2.386 1.00 0.00 C ATOM 759 NZ LYS B 29 22.874 -5.794 -2.577 1.00 0.00 N ATOM 0 H LYS B 29 22.024 -2.895 -0.279 1.00 0.00 H new ATOM 0 HA LYS B 29 21.461 -2.952 2.606 1.00 0.00 H new ATOM 0 HB2 LYS B 29 21.566 -5.464 2.149 1.00 0.00 H new ATOM 0 HB3 LYS B 29 20.351 -4.598 1.230 1.00 0.00 H new ATOM 0 HG2 LYS B 29 22.908 -4.535 -0.194 1.00 0.00 H new ATOM 0 HG3 LYS B 29 22.484 -6.190 0.194 1.00 0.00 H new ATOM 0 HD2 LYS B 29 20.535 -6.152 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS B 29 20.263 -4.440 -0.845 1.00 0.00 H new ATOM 0 HE2 LYS B 29 21.008 -4.989 -3.206 1.00 0.00 H new ATOM 0 HE3 LYS B 29 22.056 -3.838 -2.401 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 23.116 -5.842 -3.587 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 23.692 -5.439 -2.042 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 22.623 -6.744 -2.235 1.00 0.00 H new ATOM 773 N THR B 30 23.772 -3.275 3.504 1.00 0.00 N ATOM 774 CA THR B 30 25.150 -3.484 4.032 1.00 0.00 C ATOM 775 C THR B 30 26.084 -2.421 3.451 1.00 0.00 C ATOM 776 O THR B 30 26.920 -2.777 2.637 1.00 0.00 O ATOM 777 CB THR B 30 25.645 -4.875 3.628 1.00 0.00 C ATOM 778 OG1 THR B 30 24.531 -5.734 3.433 1.00 0.00 O ATOM 779 CG2 THR B 30 26.542 -5.440 4.730 1.00 0.00 C ATOM 780 OXT THR B 30 25.948 -1.270 3.830 1.00 0.00 O ATOM 0 H THR B 30 23.115 -2.852 4.160 1.00 0.00 H new ATOM 0 HA THR B 30 25.140 -3.404 5.119 1.00 0.00 H new ATOM 0 HB THR B 30 26.215 -4.803 2.702 1.00 0.00 H new ATOM 0 HG1 THR B 30 24.350 -5.822 2.474 1.00 0.00 H new ATOM 0 HG21 THR B 30 26.894 -6.430 4.441 1.00 0.00 H new ATOM 0 HG22 THR B 30 27.397 -4.780 4.877 1.00 0.00 H new ATOM 0 HG23 THR B 30 25.976 -5.513 5.658 1.00 0.00 H new TER 788 THR B 30