USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 345 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 14 LYS NZ :NH3+ 130:sc= -3.41! (180deg=-4.02!) USER MOD Set 1.2: A 29 CYS SG : rot 100:sc= -3.64! USER MOD Set 2.1: A 7 ASN : amide:sc= 0.596 K(o=1.7,f=-6.7!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ 171:sc= 1.06 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -2.52 K(o=-2.5,f=-10!) USER MOD Single : A 18 GLN :FLIP amide:sc= -2.93! C(o=-3.7!,f=-2.9!) USER MOD Single : A 19 ASN : amide:sc= -1.51 K(o=-1.5,f=-2.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -129:sc= -0.367 (180deg=-1.88!) USER MOD Single : A 33 LYS NZ :NH3+ -178:sc= 0.341 (180deg=0.331) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.493 K(o=-0.49,f=-1.2) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.381 -7.820 -7.177 1.00 11.04 N ATOM 2 CA GLY A 1 4.778 -6.544 -7.599 1.00 54.25 C ATOM 3 C GLY A 1 5.296 -6.124 -8.969 1.00 15.32 C ATOM 4 O GLY A 1 6.509 -6.035 -9.173 1.00 10.24 O ATOM 0 H1 GLY A 1 5.013 -8.085 -6.241 1.00 11.04 H new ATOM 0 H2 GLY A 1 5.142 -8.562 -7.866 1.00 11.04 H new ATOM 0 H3 GLY A 1 6.414 -7.715 -7.125 1.00 11.04 H new ATOM 0 HA2 GLY A 1 3.693 -6.643 -7.631 1.00 54.25 H new ATOM 0 HA3 GLY A 1 5.006 -5.770 -6.867 1.00 54.25 H new ATOM 8 N HIS A 2 4.367 -5.909 -9.925 1.00 31.24 N ATOM 9 CA HIS A 2 4.704 -5.544 -11.326 1.00 11.21 C ATOM 10 C HIS A 2 5.397 -4.171 -11.392 1.00 34.30 C ATOM 11 O HIS A 2 6.428 -4.016 -12.053 1.00 33.23 O ATOM 12 CB HIS A 2 3.431 -5.548 -12.231 1.00 40.32 C ATOM 13 CG HIS A 2 2.907 -6.917 -12.572 1.00 44.53 C ATOM 14 ND1 HIS A 2 2.980 -7.458 -13.837 1.00 41.34 N ATOM 15 CD2 HIS A 2 2.305 -7.848 -11.804 1.00 41.32 C ATOM 16 CE1 HIS A 2 2.444 -8.662 -13.827 1.00 52.22 C ATOM 17 NE2 HIS A 2 2.031 -8.922 -12.604 1.00 53.24 N ATOM 0 H HIS A 2 3.364 -5.982 -9.753 1.00 31.24 H new ATOM 0 HA HIS A 2 5.397 -6.298 -11.701 1.00 11.21 H new ATOM 0 HB2 HIS A 2 2.643 -4.987 -11.729 1.00 40.32 H new ATOM 0 HB3 HIS A 2 3.658 -5.020 -13.157 1.00 40.32 H new ATOM 0 HD2 HIS A 2 2.081 -7.761 -10.751 1.00 41.32 H new ATOM 0 HE1 HIS A 2 2.358 -9.323 -14.677 1.00 52.22 H new ATOM 0 HE2 HIS A 2 1.580 -9.785 -12.302 1.00 53.24 H new ATOM 26 N MET A 3 4.824 -3.187 -10.659 1.00 62.21 N ATOM 27 CA MET A 3 5.305 -1.785 -10.623 1.00 42.14 C ATOM 28 C MET A 3 5.561 -1.364 -9.156 1.00 10.24 C ATOM 29 O MET A 3 4.656 -0.832 -8.510 1.00 72.51 O ATOM 30 CB MET A 3 4.266 -0.843 -11.319 1.00 15.21 C ATOM 31 CG MET A 3 3.984 -1.200 -12.785 1.00 60.23 C ATOM 32 SD MET A 3 2.694 -0.180 -13.525 1.00 41.24 S ATOM 33 CE MET A 3 2.634 -0.823 -15.202 1.00 53.34 C ATOM 0 H MET A 3 4.006 -3.346 -10.070 1.00 62.21 H new ATOM 0 HA MET A 3 6.244 -1.703 -11.170 1.00 42.14 H new ATOM 0 HB2 MET A 3 3.330 -0.876 -10.761 1.00 15.21 H new ATOM 0 HB3 MET A 3 4.631 0.183 -11.269 1.00 15.21 H new ATOM 0 HG2 MET A 3 4.902 -1.090 -13.363 1.00 60.23 H new ATOM 0 HG3 MET A 3 3.691 -2.248 -12.848 1.00 60.23 H new ATOM 0 HE1 MET A 3 1.878 -0.283 -15.772 1.00 53.34 H new ATOM 0 HE2 MET A 3 3.607 -0.694 -15.676 1.00 53.34 H new ATOM 0 HE3 MET A 3 2.380 -1.883 -15.176 1.00 53.34 H new ATOM 43 N PRO A 4 6.785 -1.668 -8.582 1.00 51.31 N ATOM 44 CA PRO A 4 7.164 -1.240 -7.207 1.00 33.44 C ATOM 45 C PRO A 4 7.382 0.287 -7.153 1.00 22.11 C ATOM 46 O PRO A 4 8.253 0.812 -7.860 1.00 45.14 O ATOM 47 CB PRO A 4 8.492 -2.025 -6.924 1.00 75.02 C ATOM 48 CG PRO A 4 8.585 -3.061 -8.009 1.00 63.35 C ATOM 49 CD PRO A 4 7.893 -2.443 -9.212 1.00 24.42 C ATOM 0 HA PRO A 4 6.395 -1.451 -6.464 1.00 33.44 H new ATOM 0 HB2 PRO A 4 9.354 -1.358 -6.943 1.00 75.02 H new ATOM 0 HB3 PRO A 4 8.471 -2.490 -5.938 1.00 75.02 H new ATOM 0 HG2 PRO A 4 9.624 -3.303 -8.234 1.00 63.35 H new ATOM 0 HG3 PRO A 4 8.099 -3.989 -7.709 1.00 63.35 H new ATOM 0 HD2 PRO A 4 8.565 -1.801 -9.782 1.00 24.42 H new ATOM 0 HD3 PRO A 4 7.518 -3.202 -9.899 1.00 24.42 H new ATOM 57 N LYS A 5 6.577 1.003 -6.335 1.00 63.45 N ATOM 58 CA LYS A 5 6.621 2.480 -6.258 1.00 53.24 C ATOM 59 C LYS A 5 6.735 2.948 -4.803 1.00 3.42 C ATOM 60 O LYS A 5 5.733 3.086 -4.086 1.00 32.41 O ATOM 61 CB LYS A 5 5.404 3.124 -6.985 1.00 30.13 C ATOM 62 CG LYS A 5 5.392 2.851 -8.506 1.00 64.20 C ATOM 63 CD LYS A 5 4.384 3.718 -9.298 1.00 13.11 C ATOM 64 CE LYS A 5 4.506 3.485 -10.813 1.00 13.44 C ATOM 65 NZ LYS A 5 3.613 4.367 -11.604 1.00 13.32 N ATOM 0 H LYS A 5 5.886 0.578 -5.716 1.00 63.45 H new ATOM 0 HA LYS A 5 7.516 2.819 -6.780 1.00 53.24 H new ATOM 0 HB2 LYS A 5 4.482 2.742 -6.546 1.00 30.13 H new ATOM 0 HB3 LYS A 5 5.415 4.201 -6.815 1.00 30.13 H new ATOM 0 HG2 LYS A 5 6.393 3.023 -8.903 1.00 64.20 H new ATOM 0 HG3 LYS A 5 5.160 1.799 -8.673 1.00 64.20 H new ATOM 0 HD2 LYS A 5 3.370 3.485 -8.974 1.00 13.11 H new ATOM 0 HD3 LYS A 5 4.556 4.771 -9.076 1.00 13.11 H new ATOM 0 HE2 LYS A 5 5.539 3.652 -11.120 1.00 13.44 H new ATOM 0 HE3 LYS A 5 4.272 2.444 -11.036 1.00 13.44 H new ATOM 0 HZ1 LYS A 5 3.736 4.167 -12.617 1.00 13.32 H new ATOM 0 HZ2 LYS A 5 2.624 4.191 -11.334 1.00 13.32 H new ATOM 0 HZ3 LYS A 5 3.852 5.362 -11.416 1.00 13.32 H new ATOM 79 N ILE A 6 7.997 3.156 -4.388 1.00 21.10 N ATOM 80 CA ILE A 6 8.341 3.712 -3.081 1.00 65.33 C ATOM 81 C ILE A 6 8.092 5.238 -3.116 1.00 75.40 C ATOM 82 O ILE A 6 8.797 5.975 -3.824 1.00 23.41 O ATOM 83 CB ILE A 6 9.845 3.412 -2.653 1.00 31.35 C ATOM 84 CG1 ILE A 6 10.146 1.870 -2.529 1.00 12.33 C ATOM 85 CG2 ILE A 6 10.197 4.125 -1.320 1.00 61.52 C ATOM 86 CD1 ILE A 6 10.230 1.103 -3.837 1.00 20.34 C ATOM 0 H ILE A 6 8.811 2.938 -4.962 1.00 21.10 H new ATOM 0 HA ILE A 6 7.709 3.231 -2.334 1.00 65.33 H new ATOM 0 HB ILE A 6 10.474 3.807 -3.451 1.00 31.35 H new ATOM 0 HG12 ILE A 6 11.089 1.745 -1.996 1.00 12.33 H new ATOM 0 HG13 ILE A 6 9.369 1.416 -1.913 1.00 12.33 H new ATOM 0 HG21 ILE A 6 11.230 3.903 -1.051 1.00 61.52 H new ATOM 0 HG22 ILE A 6 10.076 5.202 -1.440 1.00 61.52 H new ATOM 0 HG23 ILE A 6 9.532 3.771 -0.532 1.00 61.52 H new ATOM 0 HD11 ILE A 6 10.441 0.054 -3.631 1.00 20.34 H new ATOM 0 HD12 ILE A 6 9.282 1.185 -4.368 1.00 20.34 H new ATOM 0 HD13 ILE A 6 11.028 1.519 -4.452 1.00 20.34 H new ATOM 98 N ASN A 7 7.057 5.687 -2.383 1.00 20.10 N ATOM 99 CA ASN A 7 6.669 7.116 -2.301 1.00 40.52 C ATOM 100 C ASN A 7 5.686 7.319 -1.136 1.00 54.15 C ATOM 101 O ASN A 7 5.991 8.023 -0.172 1.00 51.34 O ATOM 102 CB ASN A 7 6.045 7.619 -3.643 1.00 24.34 C ATOM 103 CG ASN A 7 5.699 9.119 -3.684 1.00 24.41 C ATOM 104 OD1 ASN A 7 4.723 9.513 -4.314 1.00 60.23 O ATOM 105 ND2 ASN A 7 6.519 9.966 -3.076 1.00 33.35 N ATOM 0 H ASN A 7 6.462 5.072 -1.828 1.00 20.10 H new ATOM 0 HA ASN A 7 7.568 7.706 -2.120 1.00 40.52 H new ATOM 0 HB2 ASN A 7 6.741 7.401 -4.453 1.00 24.34 H new ATOM 0 HB3 ASN A 7 5.138 7.048 -3.840 1.00 24.34 H new ATOM 0 HD21 ASN A 7 6.344 10.970 -3.126 1.00 33.35 H new ATOM 0 HD22 ASN A 7 7.324 9.614 -2.558 1.00 33.35 H new ATOM 112 N GLU A 8 4.507 6.689 -1.241 1.00 44.35 N ATOM 113 CA GLU A 8 3.446 6.763 -0.204 1.00 31.03 C ATOM 114 C GLU A 8 3.037 5.335 0.233 1.00 5.00 C ATOM 115 O GLU A 8 1.989 5.117 0.858 1.00 2.21 O ATOM 116 CB GLU A 8 2.234 7.579 -0.753 1.00 40.40 C ATOM 117 CG GLU A 8 1.152 7.951 0.294 1.00 22.22 C ATOM 118 CD GLU A 8 1.684 8.814 1.449 1.00 61.33 C ATOM 119 OE1 GLU A 8 2.146 8.261 2.477 1.00 15.34 O ATOM 120 OE2 GLU A 8 1.657 10.051 1.336 1.00 30.13 O ATOM 0 H GLU A 8 4.254 6.112 -2.043 1.00 44.35 H new ATOM 0 HA GLU A 8 3.822 7.280 0.679 1.00 31.03 H new ATOM 0 HB2 GLU A 8 2.610 8.498 -1.203 1.00 40.40 H new ATOM 0 HB3 GLU A 8 1.762 7.004 -1.550 1.00 40.40 H new ATOM 0 HG2 GLU A 8 0.344 8.485 -0.205 1.00 22.22 H new ATOM 0 HG3 GLU A 8 0.724 7.036 0.703 1.00 22.22 H new ATOM 127 N ASP A 9 3.888 4.358 -0.116 1.00 43.51 N ATOM 128 CA ASP A 9 3.738 2.957 0.271 1.00 10.11 C ATOM 129 C ASP A 9 3.902 2.769 1.790 1.00 63.10 C ATOM 130 O ASP A 9 4.214 3.709 2.538 1.00 72.32 O ATOM 131 CB ASP A 9 4.795 2.125 -0.494 1.00 70.33 C ATOM 132 CG ASP A 9 6.230 2.418 -0.002 1.00 15.11 C ATOM 133 OD1 ASP A 9 6.728 3.543 -0.249 1.00 51.05 O ATOM 134 OD2 ASP A 9 6.836 1.557 0.659 1.00 41.32 O ATOM 0 H ASP A 9 4.715 4.529 -0.687 1.00 43.51 H new ATOM 0 HA ASP A 9 2.733 2.620 0.015 1.00 10.11 H new ATOM 0 HB2 ASP A 9 4.579 1.064 -0.371 1.00 70.33 H new ATOM 0 HB3 ASP A 9 4.726 2.343 -1.560 1.00 70.33 H new ATOM 139 N TRP A 10 3.733 1.530 2.222 1.00 51.31 N ATOM 140 CA TRP A 10 3.819 1.140 3.630 1.00 50.24 C ATOM 141 C TRP A 10 4.364 -0.283 3.712 1.00 54.11 C ATOM 142 O TRP A 10 4.171 -1.094 2.786 1.00 40.33 O ATOM 143 CB TRP A 10 2.440 1.287 4.332 1.00 24.31 C ATOM 144 CG TRP A 10 1.283 0.729 3.532 1.00 11.22 C ATOM 145 CD1 TRP A 10 0.554 1.380 2.564 1.00 63.51 C ATOM 146 CD2 TRP A 10 0.739 -0.594 3.613 1.00 33.54 C ATOM 147 NE1 TRP A 10 -0.402 0.547 2.065 1.00 51.23 N ATOM 148 CE2 TRP A 10 -0.312 -0.669 2.689 1.00 70.01 C ATOM 149 CE3 TRP A 10 1.040 -1.717 4.370 1.00 70.54 C ATOM 150 CZ2 TRP A 10 -1.066 -1.825 2.511 1.00 54.33 C ATOM 151 CZ3 TRP A 10 0.295 -2.861 4.195 1.00 51.12 C ATOM 152 CH2 TRP A 10 -0.744 -2.910 3.272 1.00 72.25 C ATOM 0 H TRP A 10 3.528 0.750 1.598 1.00 51.31 H new ATOM 0 HA TRP A 10 4.502 1.803 4.160 1.00 50.24 H new ATOM 0 HB2 TRP A 10 2.479 0.782 5.297 1.00 24.31 H new ATOM 0 HB3 TRP A 10 2.255 2.343 4.532 1.00 24.31 H new ATOM 0 HD1 TRP A 10 0.715 2.400 2.247 1.00 63.51 H new ATOM 0 HE1 TRP A 10 -1.078 0.791 1.341 1.00 51.23 H new ATOM 0 HE3 TRP A 10 1.848 -1.694 5.087 1.00 70.54 H new ATOM 0 HZ2 TRP A 10 -1.876 -1.862 1.797 1.00 54.33 H new ATOM 0 HZ3 TRP A 10 0.521 -3.737 4.785 1.00 51.12 H new ATOM 0 HH2 TRP A 10 -1.307 -3.825 3.156 1.00 72.25 H new ATOM 163 N LEU A 11 5.065 -0.565 4.814 1.00 32.11 N ATOM 164 CA LEU A 11 5.758 -1.832 5.031 1.00 72.03 C ATOM 165 C LEU A 11 4.860 -2.723 5.906 1.00 62.31 C ATOM 166 O LEU A 11 4.483 -2.318 7.017 1.00 53.31 O ATOM 167 CB LEU A 11 7.171 -1.560 5.681 1.00 65.41 C ATOM 168 CG LEU A 11 8.339 -2.512 5.248 1.00 14.44 C ATOM 169 CD1 LEU A 11 8.146 -3.949 5.761 1.00 1.40 C ATOM 170 CD2 LEU A 11 8.521 -2.477 3.710 1.00 32.41 C ATOM 0 H LEU A 11 5.167 0.091 5.589 1.00 32.11 H new ATOM 0 HA LEU A 11 5.943 -2.352 4.091 1.00 72.03 H new ATOM 0 HB2 LEU A 11 7.462 -0.536 5.447 1.00 65.41 H new ATOM 0 HB3 LEU A 11 7.065 -1.622 6.764 1.00 65.41 H new ATOM 0 HG LEU A 11 9.253 -2.142 5.713 1.00 14.44 H new ATOM 0 HD11 LEU A 11 8.982 -4.567 5.434 1.00 1.40 H new ATOM 0 HD12 LEU A 11 8.103 -3.944 6.850 1.00 1.40 H new ATOM 0 HD13 LEU A 11 7.216 -4.356 5.363 1.00 1.40 H new ATOM 0 HD21 LEU A 11 9.335 -3.143 3.425 1.00 32.41 H new ATOM 0 HD22 LEU A 11 7.600 -2.803 3.227 1.00 32.41 H new ATOM 0 HD23 LEU A 11 8.756 -1.460 3.394 1.00 32.41 H new ATOM 182 N CYS A 12 4.514 -3.920 5.384 1.00 11.14 N ATOM 183 CA CYS A 12 3.659 -4.893 6.084 1.00 20.10 C ATOM 184 C CYS A 12 4.298 -5.376 7.406 1.00 34.24 C ATOM 185 O CYS A 12 5.523 -5.362 7.566 1.00 62.30 O ATOM 186 CB CYS A 12 3.368 -6.113 5.197 1.00 20.25 C ATOM 187 SG CYS A 12 2.532 -7.456 6.091 1.00 1.22 S ATOM 0 H CYS A 12 4.822 -4.235 4.464 1.00 11.14 H new ATOM 0 HA CYS A 12 2.727 -4.377 6.313 1.00 20.10 H new ATOM 0 HB2 CYS A 12 2.749 -5.804 4.355 1.00 20.25 H new ATOM 0 HB3 CYS A 12 4.305 -6.487 4.784 1.00 20.25 H new ATOM 192 N ASN A 13 3.440 -5.816 8.334 1.00 64.22 N ATOM 193 CA ASN A 13 3.843 -6.357 9.646 1.00 53.31 C ATOM 194 C ASN A 13 4.020 -7.895 9.598 1.00 13.23 C ATOM 195 O ASN A 13 4.836 -8.453 10.343 1.00 63.30 O ATOM 196 CB ASN A 13 2.798 -5.936 10.728 1.00 23.12 C ATOM 197 CG ASN A 13 1.325 -6.250 10.385 1.00 35.52 C ATOM 198 OD1 ASN A 13 1.012 -7.175 9.642 1.00 61.12 O ATOM 199 ND2 ASN A 13 0.405 -5.476 10.948 1.00 43.32 N ATOM 0 H ASN A 13 2.429 -5.808 8.196 1.00 64.22 H new ATOM 0 HA ASN A 13 4.814 -5.939 9.913 1.00 53.31 H new ATOM 0 HB2 ASN A 13 3.049 -6.434 11.664 1.00 23.12 H new ATOM 0 HB3 ASN A 13 2.892 -4.864 10.902 1.00 23.12 H new ATOM 0 HD21 ASN A 13 -0.584 -5.645 10.766 1.00 43.32 H new ATOM 0 HD22 ASN A 13 0.687 -4.712 11.563 1.00 43.32 H new ATOM 206 N LYS A 14 3.230 -8.551 8.719 1.00 45.43 N ATOM 207 CA LYS A 14 3.222 -10.014 8.555 1.00 63.14 C ATOM 208 C LYS A 14 4.171 -10.473 7.422 1.00 20.44 C ATOM 209 O LYS A 14 5.190 -11.117 7.719 1.00 71.43 O ATOM 210 CB LYS A 14 1.772 -10.538 8.353 1.00 24.15 C ATOM 211 CG LYS A 14 0.893 -10.468 9.633 1.00 10.32 C ATOM 212 CD LYS A 14 -0.549 -11.024 9.469 1.00 42.30 C ATOM 213 CE LYS A 14 -1.487 -10.125 8.626 1.00 21.25 C ATOM 214 NZ LYS A 14 -1.137 -10.094 7.182 1.00 24.14 N ATOM 0 H LYS A 14 2.576 -8.072 8.100 1.00 45.43 H new ATOM 0 HA LYS A 14 3.606 -10.455 9.475 1.00 63.14 H new ATOM 0 HB2 LYS A 14 1.293 -9.959 7.563 1.00 24.15 H new ATOM 0 HB3 LYS A 14 1.814 -11.571 8.009 1.00 24.15 H new ATOM 0 HG2 LYS A 14 1.392 -11.021 10.429 1.00 10.32 H new ATOM 0 HG3 LYS A 14 0.831 -9.429 9.957 1.00 10.32 H new ATOM 0 HD2 LYS A 14 -0.495 -12.009 9.005 1.00 42.30 H new ATOM 0 HD3 LYS A 14 -0.988 -11.161 10.457 1.00 42.30 H new ATOM 0 HE2 LYS A 14 -2.512 -10.479 8.736 1.00 21.25 H new ATOM 0 HE3 LYS A 14 -1.456 -9.110 9.021 1.00 21.25 H new ATOM 0 HZ1 LYS A 14 -1.988 -10.280 6.614 1.00 24.14 H new ATOM 0 HZ2 LYS A 14 -0.756 -9.158 6.937 1.00 24.14 H new ATOM 0 HZ3 LYS A 14 -0.422 -10.822 6.982 1.00 24.14 H new ATOM 228 N CYS A 15 3.871 -10.143 6.127 1.00 52.42 N ATOM 229 CA CYS A 15 4.754 -10.534 5.005 1.00 14.13 C ATOM 230 C CYS A 15 6.024 -9.662 4.987 1.00 42.41 C ATOM 231 O CYS A 15 7.126 -10.144 4.698 1.00 14.31 O ATOM 232 CB CYS A 15 4.013 -10.419 3.666 1.00 12.12 C ATOM 233 SG CYS A 15 3.471 -8.747 3.238 1.00 35.45 S ATOM 0 H CYS A 15 3.041 -9.619 5.849 1.00 52.42 H new ATOM 0 HA CYS A 15 5.047 -11.574 5.150 1.00 14.13 H new ATOM 0 HB2 CYS A 15 4.664 -10.788 2.874 1.00 12.12 H new ATOM 0 HB3 CYS A 15 3.141 -11.073 3.692 1.00 12.12 H new ATOM 238 N GLY A 16 5.840 -8.379 5.332 1.00 64.13 N ATOM 239 CA GLY A 16 6.922 -7.405 5.369 1.00 0.14 C ATOM 240 C GLY A 16 7.372 -7.006 3.980 1.00 64.21 C ATOM 241 O GLY A 16 8.542 -7.164 3.629 1.00 32.21 O ATOM 0 H GLY A 16 4.932 -7.995 5.592 1.00 64.13 H new ATOM 0 HA2 GLY A 16 6.594 -6.519 5.913 1.00 0.14 H new ATOM 0 HA3 GLY A 16 7.766 -7.821 5.918 1.00 0.14 H new ATOM 245 N VAL A 17 6.424 -6.483 3.171 1.00 13.11 N ATOM 246 CA VAL A 17 6.691 -6.084 1.764 1.00 10.24 C ATOM 247 C VAL A 17 6.350 -4.605 1.517 1.00 63.03 C ATOM 248 O VAL A 17 5.632 -3.972 2.303 1.00 42.20 O ATOM 249 CB VAL A 17 5.899 -6.979 0.729 1.00 70.40 C ATOM 250 CG1 VAL A 17 6.213 -8.472 0.954 1.00 53.14 C ATOM 251 CG2 VAL A 17 4.372 -6.703 0.773 1.00 61.31 C ATOM 0 H VAL A 17 5.461 -6.325 3.467 1.00 13.11 H new ATOM 0 HA VAL A 17 7.759 -6.235 1.609 1.00 10.24 H new ATOM 0 HB VAL A 17 6.236 -6.708 -0.272 1.00 70.40 H new ATOM 0 HG11 VAL A 17 5.659 -9.073 0.233 1.00 53.14 H new ATOM 0 HG12 VAL A 17 7.282 -8.643 0.824 1.00 53.14 H new ATOM 0 HG13 VAL A 17 5.920 -8.757 1.965 1.00 53.14 H new ATOM 0 HG21 VAL A 17 3.866 -7.339 0.046 1.00 61.31 H new ATOM 0 HG22 VAL A 17 3.992 -6.919 1.771 1.00 61.31 H new ATOM 0 HG23 VAL A 17 4.184 -5.657 0.532 1.00 61.31 H new ATOM 261 N GLN A 18 6.896 -4.073 0.415 1.00 65.33 N ATOM 262 CA GLN A 18 6.539 -2.770 -0.140 1.00 31.31 C ATOM 263 C GLN A 18 5.428 -3.000 -1.178 1.00 52.12 C ATOM 264 O GLN A 18 5.600 -3.781 -2.116 1.00 63.24 O ATOM 265 CB GLN A 18 7.821 -2.120 -0.754 1.00 70.33 C ATOM 266 CG GLN A 18 7.620 -0.814 -1.581 1.00 2.12 C ATOM 267 CD GLN A 18 7.265 -1.028 -3.072 1.00 33.53 C ATOM 268 OE1 GLN A 18 7.744 -2.117 -3.660 1.00 31.42 O flip ATOM 269 NE2 GLN A 18 6.577 -0.222 -3.687 1.00 4.54 N flip ATOM 0 H GLN A 18 7.616 -4.553 -0.125 1.00 65.33 H new ATOM 0 HA GLN A 18 6.163 -2.082 0.617 1.00 31.31 H new ATOM 0 HB2 GLN A 18 8.515 -1.904 0.059 1.00 70.33 H new ATOM 0 HB3 GLN A 18 8.302 -2.858 -1.396 1.00 70.33 H new ATOM 0 HG2 GLN A 18 6.828 -0.226 -1.116 1.00 2.12 H new ATOM 0 HG3 GLN A 18 8.533 -0.221 -1.523 1.00 2.12 H new ATOM 0 HE21 GLN A 18 6.219 0.608 -3.215 1.00 4.54 H new ATOM 0 HE22 GLN A 18 6.362 -0.381 -4.671 1.00 4.54 H new ATOM 278 N ASN A 19 4.281 -2.350 -0.981 1.00 54.42 N ATOM 279 CA ASN A 19 3.111 -2.486 -1.879 1.00 60.12 C ATOM 280 C ASN A 19 3.066 -1.323 -2.880 1.00 4.32 C ATOM 281 O ASN A 19 3.905 -0.427 -2.841 1.00 63.44 O ATOM 282 CB ASN A 19 1.808 -2.547 -1.045 1.00 72.21 C ATOM 283 CG ASN A 19 1.499 -1.238 -0.326 1.00 22.31 C ATOM 284 OD1 ASN A 19 0.694 -0.425 -0.786 1.00 62.35 O ATOM 285 ND2 ASN A 19 2.171 -1.014 0.778 1.00 63.15 N ATOM 0 H ASN A 19 4.127 -1.713 -0.199 1.00 54.42 H new ATOM 0 HA ASN A 19 3.204 -3.414 -2.444 1.00 60.12 H new ATOM 0 HB2 ASN A 19 0.975 -2.800 -1.701 1.00 72.21 H new ATOM 0 HB3 ASN A 19 1.890 -3.348 -0.310 1.00 72.21 H new ATOM 0 HD21 ASN A 19 2.036 -0.141 1.289 1.00 63.15 H new ATOM 0 HD22 ASN A 19 2.828 -1.712 1.126 1.00 63.15 H new ATOM 292 N PHE A 20 2.039 -1.325 -3.740 1.00 51.45 N ATOM 293 CA PHE A 20 1.821 -0.295 -4.773 1.00 71.45 C ATOM 294 C PHE A 20 1.118 0.978 -4.180 1.00 64.53 C ATOM 295 O PHE A 20 0.223 1.538 -4.800 1.00 42.43 O ATOM 296 CB PHE A 20 1.031 -0.934 -5.963 1.00 44.23 C ATOM 297 CG PHE A 20 0.807 0.001 -7.168 1.00 52.42 C ATOM 298 CD1 PHE A 20 1.882 0.447 -7.925 1.00 53.22 C ATOM 299 CD2 PHE A 20 -0.477 0.433 -7.525 1.00 61.34 C ATOM 300 CE1 PHE A 20 1.685 1.290 -8.995 1.00 0.25 C ATOM 301 CE2 PHE A 20 -0.670 1.276 -8.594 1.00 63.53 C ATOM 302 CZ PHE A 20 0.409 1.705 -9.330 1.00 15.33 C ATOM 0 H PHE A 20 1.323 -2.052 -3.740 1.00 51.45 H new ATOM 0 HA PHE A 20 2.780 0.058 -5.151 1.00 71.45 H new ATOM 0 HB2 PHE A 20 1.568 -1.819 -6.303 1.00 44.23 H new ATOM 0 HB3 PHE A 20 0.061 -1.271 -5.597 1.00 44.23 H new ATOM 0 HD1 PHE A 20 2.883 0.129 -7.672 1.00 53.22 H new ATOM 0 HD2 PHE A 20 -1.329 0.099 -6.951 1.00 61.34 H new ATOM 0 HE1 PHE A 20 2.530 1.629 -9.575 1.00 0.25 H new ATOM 0 HE2 PHE A 20 -1.667 1.600 -8.855 1.00 63.53 H new ATOM 0 HZ PHE A 20 0.260 2.367 -10.170 1.00 15.33 H new ATOM 312 N LYS A 21 1.561 1.408 -2.968 1.00 41.23 N ATOM 313 CA LYS A 21 1.070 2.591 -2.186 1.00 21.11 C ATOM 314 C LYS A 21 -0.470 2.639 -1.910 1.00 54.44 C ATOM 315 O LYS A 21 -0.894 2.564 -0.754 1.00 31.34 O ATOM 316 CB LYS A 21 1.603 3.957 -2.762 1.00 31.55 C ATOM 317 CG LYS A 21 1.071 4.388 -4.164 1.00 11.15 C ATOM 318 CD LYS A 21 1.036 5.907 -4.394 1.00 30.11 C ATOM 319 CE LYS A 21 2.417 6.565 -4.383 1.00 4.21 C ATOM 320 NZ LYS A 21 2.309 8.015 -4.670 1.00 73.12 N ATOM 0 H LYS A 21 2.310 0.918 -2.479 1.00 41.23 H new ATOM 0 HA LYS A 21 1.511 2.439 -1.201 1.00 21.11 H new ATOM 0 HB2 LYS A 21 1.358 4.744 -2.049 1.00 31.55 H new ATOM 0 HB3 LYS A 21 2.690 3.902 -2.814 1.00 31.55 H new ATOM 0 HG2 LYS A 21 1.696 3.932 -4.932 1.00 11.15 H new ATOM 0 HG3 LYS A 21 0.065 3.990 -4.294 1.00 11.15 H new ATOM 0 HD2 LYS A 21 0.555 6.109 -5.351 1.00 30.11 H new ATOM 0 HD3 LYS A 21 0.418 6.368 -3.623 1.00 30.11 H new ATOM 0 HE2 LYS A 21 2.889 6.416 -3.412 1.00 4.21 H new ATOM 0 HE3 LYS A 21 3.058 6.089 -5.125 1.00 4.21 H new ATOM 0 HZ1 LYS A 21 3.230 8.470 -4.509 1.00 73.12 H new ATOM 0 HZ2 LYS A 21 2.023 8.153 -5.660 1.00 73.12 H new ATOM 0 HZ3 LYS A 21 1.598 8.441 -4.042 1.00 73.12 H new ATOM 334 N ARG A 22 -1.284 2.752 -2.980 1.00 42.43 N ATOM 335 CA ARG A 22 -2.749 2.931 -2.930 1.00 32.13 C ATOM 336 C ARG A 22 -3.497 1.679 -2.474 1.00 65.32 C ATOM 337 O ARG A 22 -4.736 1.680 -2.425 1.00 20.52 O ATOM 338 CB ARG A 22 -3.256 3.401 -4.321 1.00 72.32 C ATOM 339 CG ARG A 22 -2.884 4.859 -4.695 1.00 22.42 C ATOM 340 CD ARG A 22 -3.275 5.870 -3.599 1.00 1.11 C ATOM 341 NE ARG A 22 -4.703 5.758 -3.223 1.00 40.03 N ATOM 342 CZ ARG A 22 -5.168 5.630 -1.964 1.00 34.20 C ATOM 343 NH1 ARG A 22 -4.336 5.606 -0.925 1.00 42.31 N ATOM 344 NH2 ARG A 22 -6.463 5.480 -1.765 1.00 42.05 N ATOM 0 H ARG A 22 -0.927 2.720 -3.935 1.00 42.43 H new ATOM 0 HA ARG A 22 -2.959 3.691 -2.178 1.00 32.13 H new ATOM 0 HB2 ARG A 22 -2.854 2.733 -5.082 1.00 72.32 H new ATOM 0 HB3 ARG A 22 -4.341 3.300 -4.349 1.00 72.32 H new ATOM 0 HG2 ARG A 22 -1.811 4.921 -4.876 1.00 22.42 H new ATOM 0 HG3 ARG A 22 -3.380 5.129 -5.627 1.00 22.42 H new ATOM 0 HD2 ARG A 22 -2.655 5.707 -2.718 1.00 1.11 H new ATOM 0 HD3 ARG A 22 -3.071 6.882 -3.950 1.00 1.11 H new ATOM 0 HE ARG A 22 -5.390 5.779 -3.977 1.00 40.03 H new ATOM 0 HH11 ARG A 22 -3.330 5.685 -1.075 1.00 42.31 H new ATOM 0 HH12 ARG A 22 -4.704 5.509 0.021 1.00 42.31 H new ATOM 0 HH21 ARG A 22 -7.102 5.462 -2.560 1.00 42.05 H new ATOM 0 HH22 ARG A 22 -6.825 5.382 -0.817 1.00 42.05 H new ATOM 358 N ARG A 23 -2.759 0.615 -2.155 1.00 11.41 N ATOM 359 CA ARG A 23 -3.336 -0.550 -1.502 1.00 31.23 C ATOM 360 C ARG A 23 -3.685 -0.176 -0.051 1.00 53.21 C ATOM 361 O ARG A 23 -2.834 0.298 0.687 1.00 31.31 O ATOM 362 CB ARG A 23 -2.363 -1.770 -1.562 1.00 73.55 C ATOM 363 CG ARG A 23 -2.428 -2.568 -2.886 1.00 53.12 C ATOM 364 CD ARG A 23 -2.055 -1.741 -4.123 1.00 44.33 C ATOM 365 NE ARG A 23 -2.381 -2.454 -5.378 1.00 12.41 N ATOM 366 CZ ARG A 23 -2.999 -1.906 -6.438 1.00 20.22 C ATOM 367 NH1 ARG A 23 -3.379 -0.631 -6.428 1.00 12.34 N ATOM 368 NH2 ARG A 23 -3.223 -2.650 -7.502 1.00 63.43 N ATOM 0 H ARG A 23 -1.759 0.541 -2.341 1.00 11.41 H new ATOM 0 HA ARG A 23 -4.244 -0.851 -2.024 1.00 31.23 H new ATOM 0 HB2 ARG A 23 -1.343 -1.415 -1.415 1.00 73.55 H new ATOM 0 HB3 ARG A 23 -2.589 -2.442 -0.734 1.00 73.55 H new ATOM 0 HG2 ARG A 23 -1.758 -3.425 -2.817 1.00 53.12 H new ATOM 0 HG3 ARG A 23 -3.436 -2.962 -3.014 1.00 53.12 H new ATOM 0 HD2 ARG A 23 -2.585 -0.789 -4.097 1.00 44.33 H new ATOM 0 HD3 ARG A 23 -0.989 -1.513 -4.100 1.00 44.33 H new ATOM 0 HE ARG A 23 -2.116 -3.437 -5.444 1.00 12.41 H new ATOM 0 HH11 ARG A 23 -3.202 -0.053 -5.607 1.00 12.34 H new ATOM 0 HH12 ARG A 23 -3.847 -0.232 -7.242 1.00 12.34 H new ATOM 0 HH21 ARG A 23 -2.928 -3.626 -7.513 1.00 63.43 H new ATOM 0 HH22 ARG A 23 -3.691 -2.250 -8.315 1.00 63.43 H new ATOM 382 N GLU A 24 -4.964 -0.303 0.299 1.00 34.42 N ATOM 383 CA GLU A 24 -5.418 -0.262 1.695 1.00 45.10 C ATOM 384 C GLU A 24 -4.855 -1.477 2.438 1.00 61.44 C ATOM 385 O GLU A 24 -4.331 -1.355 3.530 1.00 42.13 O ATOM 386 CB GLU A 24 -6.965 -0.264 1.754 1.00 70.44 C ATOM 387 CG GLU A 24 -7.553 -0.346 3.178 1.00 62.13 C ATOM 388 CD GLU A 24 -9.080 -0.467 3.198 1.00 75.14 C ATOM 389 OE1 GLU A 24 -9.602 -1.512 2.748 1.00 30.12 O ATOM 390 OE2 GLU A 24 -9.760 0.481 3.634 1.00 73.13 O ATOM 0 H GLU A 24 -5.718 -0.437 -0.375 1.00 34.42 H new ATOM 0 HA GLU A 24 -5.060 0.652 2.170 1.00 45.10 H new ATOM 0 HB2 GLU A 24 -7.335 0.642 1.274 1.00 70.44 H new ATOM 0 HB3 GLU A 24 -7.337 -1.108 1.172 1.00 70.44 H new ATOM 0 HG2 GLU A 24 -7.121 -1.204 3.693 1.00 62.13 H new ATOM 0 HG3 GLU A 24 -7.259 0.542 3.737 1.00 62.13 H new ATOM 397 N LYS A 25 -4.955 -2.643 1.786 1.00 64.24 N ATOM 398 CA LYS A 25 -4.466 -3.927 2.297 1.00 12.14 C ATOM 399 C LYS A 25 -3.437 -4.515 1.323 1.00 54.01 C ATOM 400 O LYS A 25 -3.523 -4.283 0.113 1.00 73.01 O ATOM 401 CB LYS A 25 -5.653 -4.907 2.474 1.00 24.11 C ATOM 402 CG LYS A 25 -6.746 -4.430 3.459 1.00 34.44 C ATOM 403 CD LYS A 25 -8.002 -5.333 3.438 1.00 44.42 C ATOM 404 CE LYS A 25 -7.700 -6.818 3.721 1.00 52.45 C ATOM 405 NZ LYS A 25 -8.912 -7.662 3.564 1.00 61.21 N ATOM 0 H LYS A 25 -5.389 -2.720 0.866 1.00 64.24 H new ATOM 0 HA LYS A 25 -3.989 -3.771 3.264 1.00 12.14 H new ATOM 0 HB2 LYS A 25 -6.111 -5.080 1.500 1.00 24.11 H new ATOM 0 HB3 LYS A 25 -5.266 -5.866 2.819 1.00 24.11 H new ATOM 0 HG2 LYS A 25 -6.336 -4.408 4.469 1.00 34.44 H new ATOM 0 HG3 LYS A 25 -7.033 -3.409 3.210 1.00 34.44 H new ATOM 0 HD2 LYS A 25 -8.714 -4.968 4.179 1.00 44.42 H new ATOM 0 HD3 LYS A 25 -8.484 -5.248 2.464 1.00 44.42 H new ATOM 0 HE2 LYS A 25 -6.922 -7.167 3.042 1.00 52.45 H new ATOM 0 HE3 LYS A 25 -7.311 -6.924 4.734 1.00 52.45 H new ATOM 0 HZ1 LYS A 25 -8.672 -8.654 3.762 1.00 61.21 H new ATOM 0 HZ2 LYS A 25 -9.645 -7.344 4.229 1.00 61.21 H new ATOM 0 HZ3 LYS A 25 -9.269 -7.580 2.591 1.00 61.21 H new ATOM 419 N CYS A 26 -2.470 -5.280 1.873 1.00 64.14 N ATOM 420 CA CYS A 26 -1.412 -5.949 1.094 1.00 74.43 C ATOM 421 C CYS A 26 -2.010 -6.868 0.017 1.00 22.14 C ATOM 422 O CYS A 26 -2.984 -7.592 0.263 1.00 52.44 O ATOM 423 CB CYS A 26 -0.458 -6.749 2.019 1.00 22.22 C ATOM 424 SG CYS A 26 0.850 -5.747 2.776 1.00 33.41 S ATOM 0 H CYS A 26 -2.403 -5.450 2.876 1.00 64.14 H new ATOM 0 HA CYS A 26 -0.833 -5.172 0.595 1.00 74.43 H new ATOM 0 HB2 CYS A 26 -1.044 -7.219 2.809 1.00 22.22 H new ATOM 0 HB3 CYS A 26 0.002 -7.552 1.442 1.00 22.22 H new ATOM 429 N PHE A 27 -1.351 -6.850 -1.155 1.00 22.51 N ATOM 430 CA PHE A 27 -1.796 -7.526 -2.393 1.00 20.12 C ATOM 431 C PHE A 27 -1.738 -9.077 -2.307 1.00 11.23 C ATOM 432 O PHE A 27 -2.050 -9.752 -3.293 1.00 12.45 O ATOM 433 CB PHE A 27 -0.970 -6.991 -3.616 1.00 75.31 C ATOM 434 CG PHE A 27 0.562 -7.117 -3.489 1.00 34.22 C ATOM 435 CD1 PHE A 27 1.316 -6.121 -2.855 1.00 43.13 C ATOM 436 CD2 PHE A 27 1.245 -8.227 -3.999 1.00 12.25 C ATOM 437 CE1 PHE A 27 2.688 -6.231 -2.741 1.00 65.41 C ATOM 438 CE2 PHE A 27 2.618 -8.330 -3.884 1.00 72.15 C ATOM 439 CZ PHE A 27 3.337 -7.338 -3.251 1.00 31.00 C ATOM 0 H PHE A 27 -0.469 -6.352 -1.274 1.00 22.51 H new ATOM 0 HA PHE A 27 -2.849 -7.282 -2.531 1.00 20.12 H new ATOM 0 HB2 PHE A 27 -1.288 -7.528 -4.510 1.00 75.31 H new ATOM 0 HB3 PHE A 27 -1.219 -5.941 -3.769 1.00 75.31 H new ATOM 0 HD1 PHE A 27 0.817 -5.254 -2.449 1.00 43.13 H new ATOM 0 HD2 PHE A 27 0.691 -9.014 -4.489 1.00 12.25 H new ATOM 0 HE1 PHE A 27 3.253 -5.451 -2.253 1.00 65.41 H new ATOM 0 HE2 PHE A 27 3.130 -9.190 -4.291 1.00 72.15 H new ATOM 0 HZ PHE A 27 4.409 -7.427 -3.154 1.00 31.00 H new ATOM 449 N LYS A 28 -1.345 -9.637 -1.136 1.00 51.42 N ATOM 450 CA LYS A 28 -1.327 -11.098 -0.917 1.00 50.21 C ATOM 451 C LYS A 28 -1.458 -11.460 0.576 1.00 23.21 C ATOM 452 O LYS A 28 -2.034 -12.493 0.915 1.00 13.24 O ATOM 453 CB LYS A 28 -0.058 -11.741 -1.585 1.00 73.04 C ATOM 454 CG LYS A 28 1.289 -10.978 -1.397 1.00 75.34 C ATOM 455 CD LYS A 28 1.883 -11.028 0.016 1.00 32.45 C ATOM 456 CE LYS A 28 3.229 -10.310 0.111 1.00 65.33 C ATOM 457 NZ LYS A 28 4.275 -10.962 -0.716 1.00 24.42 N ATOM 0 H LYS A 28 -1.036 -9.094 -0.329 1.00 51.42 H new ATOM 0 HA LYS A 28 -2.204 -11.524 -1.405 1.00 50.21 H new ATOM 0 HB2 LYS A 28 0.063 -12.749 -1.188 1.00 73.04 H new ATOM 0 HB3 LYS A 28 -0.248 -11.840 -2.654 1.00 73.04 H new ATOM 0 HG2 LYS A 28 2.019 -11.388 -2.094 1.00 75.34 H new ATOM 0 HG3 LYS A 28 1.137 -9.934 -1.672 1.00 75.34 H new ATOM 0 HD2 LYS A 28 1.183 -10.574 0.717 1.00 32.45 H new ATOM 0 HD3 LYS A 28 2.008 -12.068 0.318 1.00 32.45 H new ATOM 0 HE2 LYS A 28 3.109 -9.275 -0.208 1.00 65.33 H new ATOM 0 HE3 LYS A 28 3.553 -10.287 1.151 1.00 65.33 H new ATOM 0 HZ1 LYS A 28 5.122 -11.130 -0.136 1.00 24.42 H new ATOM 0 HZ2 LYS A 28 3.917 -11.869 -1.077 1.00 24.42 H new ATOM 0 HZ3 LYS A 28 4.521 -10.344 -1.516 1.00 24.42 H new ATOM 471 N CYS A 29 -0.891 -10.622 1.464 1.00 0.41 N ATOM 472 CA CYS A 29 -0.850 -10.880 2.909 1.00 71.00 C ATOM 473 C CYS A 29 -2.094 -10.329 3.630 1.00 23.33 C ATOM 474 O CYS A 29 -2.399 -10.733 4.759 1.00 61.00 O ATOM 475 CB CYS A 29 0.442 -10.259 3.409 1.00 12.04 C ATOM 476 SG CYS A 29 0.800 -10.489 5.163 1.00 54.01 S ATOM 0 H CYS A 29 -0.447 -9.744 1.194 1.00 0.41 H new ATOM 0 HA CYS A 29 -0.867 -11.949 3.121 1.00 71.00 H new ATOM 0 HB2 CYS A 29 1.269 -10.673 2.832 1.00 12.04 H new ATOM 0 HB3 CYS A 29 0.413 -9.189 3.201 1.00 12.04 H new ATOM 0 HG CYS A 29 1.655 -11.457 5.308 1.00 54.01 H new ATOM 481 N GLY A 30 -2.790 -9.393 2.956 1.00 42.33 N ATOM 482 CA GLY A 30 -4.110 -8.920 3.362 1.00 43.13 C ATOM 483 C GLY A 30 -4.163 -8.188 4.696 1.00 1.13 C ATOM 484 O GLY A 30 -5.204 -8.206 5.365 1.00 22.23 O ATOM 0 H GLY A 30 -2.441 -8.946 2.108 1.00 42.33 H new ATOM 0 HA2 GLY A 30 -4.493 -8.255 2.587 1.00 43.13 H new ATOM 0 HA3 GLY A 30 -4.784 -9.775 3.410 1.00 43.13 H new ATOM 488 N VAL A 31 -3.053 -7.551 5.098 1.00 64.25 N ATOM 489 CA VAL A 31 -3.032 -6.664 6.273 1.00 31.32 C ATOM 490 C VAL A 31 -3.342 -5.227 5.827 1.00 5.04 C ATOM 491 O VAL A 31 -2.786 -4.772 4.828 1.00 4.01 O ATOM 492 CB VAL A 31 -1.653 -6.714 7.043 1.00 0.52 C ATOM 493 CG1 VAL A 31 -0.456 -6.340 6.137 1.00 1.12 C ATOM 494 CG2 VAL A 31 -1.688 -5.823 8.306 1.00 72.51 C ATOM 0 H VAL A 31 -2.153 -7.634 4.624 1.00 64.25 H new ATOM 0 HA VAL A 31 -3.794 -7.013 6.970 1.00 31.32 H new ATOM 0 HB VAL A 31 -1.505 -7.748 7.354 1.00 0.52 H new ATOM 0 HG11 VAL A 31 0.467 -6.390 6.715 1.00 1.12 H new ATOM 0 HG12 VAL A 31 -0.400 -7.038 5.302 1.00 1.12 H new ATOM 0 HG13 VAL A 31 -0.591 -5.328 5.755 1.00 1.12 H new ATOM 0 HG21 VAL A 31 -0.726 -5.877 8.816 1.00 72.51 H new ATOM 0 HG22 VAL A 31 -1.889 -4.791 8.018 1.00 72.51 H new ATOM 0 HG23 VAL A 31 -2.474 -6.172 8.976 1.00 72.51 H new ATOM 504 N PRO A 32 -4.283 -4.496 6.510 1.00 74.43 N ATOM 505 CA PRO A 32 -4.475 -3.057 6.255 1.00 33.44 C ATOM 506 C PRO A 32 -3.239 -2.231 6.687 1.00 54.22 C ATOM 507 O PRO A 32 -2.493 -2.616 7.603 1.00 64.23 O ATOM 508 CB PRO A 32 -5.739 -2.696 7.083 1.00 54.42 C ATOM 509 CG PRO A 32 -5.787 -3.737 8.164 1.00 64.34 C ATOM 510 CD PRO A 32 -5.248 -5.005 7.523 1.00 62.43 C ATOM 0 HA PRO A 32 -4.599 -2.831 5.196 1.00 33.44 H new ATOM 0 HB2 PRO A 32 -5.667 -1.692 7.501 1.00 54.42 H new ATOM 0 HB3 PRO A 32 -6.638 -2.721 6.467 1.00 54.42 H new ATOM 0 HG2 PRO A 32 -5.182 -3.442 9.021 1.00 64.34 H new ATOM 0 HG3 PRO A 32 -6.805 -3.881 8.526 1.00 64.34 H new ATOM 0 HD2 PRO A 32 -4.760 -5.649 8.255 1.00 62.43 H new ATOM 0 HD3 PRO A 32 -6.043 -5.591 7.062 1.00 62.43 H new ATOM 518 N LYS A 33 -3.057 -1.101 6.002 1.00 61.33 N ATOM 519 CA LYS A 33 -2.008 -0.110 6.262 1.00 14.33 C ATOM 520 C LYS A 33 -2.035 0.326 7.730 1.00 33.34 C ATOM 521 O LYS A 33 -0.993 0.451 8.368 1.00 12.51 O ATOM 522 CB LYS A 33 -2.257 1.118 5.351 1.00 1.44 C ATOM 523 CG LYS A 33 -1.279 2.313 5.539 1.00 40.25 C ATOM 524 CD LYS A 33 -1.903 3.665 5.148 1.00 43.12 C ATOM 525 CE LYS A 33 -3.062 4.040 6.097 1.00 74.45 C ATOM 526 NZ LYS A 33 -2.582 4.329 7.468 1.00 4.20 N ATOM 0 H LYS A 33 -3.658 -0.840 5.221 1.00 61.33 H new ATOM 0 HA LYS A 33 -1.032 -0.548 6.051 1.00 14.33 H new ATOM 0 HB2 LYS A 33 -2.206 0.792 4.312 1.00 1.44 H new ATOM 0 HB3 LYS A 33 -3.273 1.474 5.524 1.00 1.44 H new ATOM 0 HG2 LYS A 33 -0.959 2.354 6.580 1.00 40.25 H new ATOM 0 HG3 LYS A 33 -0.386 2.143 4.938 1.00 40.25 H new ATOM 0 HD2 LYS A 33 -1.140 4.443 5.177 1.00 43.12 H new ATOM 0 HD3 LYS A 33 -2.270 3.616 4.123 1.00 43.12 H new ATOM 0 HE2 LYS A 33 -3.585 4.912 5.704 1.00 74.45 H new ATOM 0 HE3 LYS A 33 -3.783 3.223 6.130 1.00 74.45 H new ATOM 0 HZ1 LYS A 33 -3.394 4.543 8.082 1.00 4.20 H new ATOM 0 HZ2 LYS A 33 -2.075 3.501 7.840 1.00 4.20 H new ATOM 0 HZ3 LYS A 33 -1.939 5.146 7.446 1.00 4.20 H new ATOM 540 N SER A 34 -3.267 0.496 8.237 1.00 22.44 N ATOM 541 CA SER A 34 -3.560 0.998 9.586 1.00 33.24 C ATOM 542 C SER A 34 -2.882 0.150 10.695 1.00 33.32 C ATOM 543 O SER A 34 -2.640 0.656 11.794 1.00 23.23 O ATOM 544 CB SER A 34 -5.097 1.000 9.783 1.00 11.44 C ATOM 545 OG SER A 34 -5.479 1.565 11.027 1.00 43.35 O ATOM 0 H SER A 34 -4.109 0.281 7.703 1.00 22.44 H new ATOM 0 HA SER A 34 -3.156 2.006 9.673 1.00 33.24 H new ATOM 0 HB2 SER A 34 -5.564 1.560 8.973 1.00 11.44 H new ATOM 0 HB3 SER A 34 -5.471 -0.022 9.721 1.00 11.44 H new ATOM 0 HG SER A 34 -6.455 1.547 11.108 1.00 43.35 H new ATOM 551 N GLU A 35 -2.619 -1.152 10.414 1.00 11.10 N ATOM 552 CA GLU A 35 -1.948 -2.055 11.385 1.00 52.41 C ATOM 553 C GLU A 35 -0.475 -2.317 11.008 1.00 50.44 C ATOM 554 O GLU A 35 0.332 -2.677 11.880 1.00 4.52 O ATOM 555 CB GLU A 35 -2.692 -3.415 11.467 1.00 52.41 C ATOM 556 CG GLU A 35 -4.177 -3.312 11.839 1.00 71.54 C ATOM 557 CD GLU A 35 -4.802 -4.692 12.077 1.00 55.25 C ATOM 558 OE1 GLU A 35 -5.197 -5.356 11.100 1.00 11.50 O ATOM 559 OE2 GLU A 35 -4.869 -5.133 13.240 1.00 22.30 O ATOM 0 H GLU A 35 -2.860 -1.598 9.529 1.00 11.10 H new ATOM 0 HA GLU A 35 -1.975 -1.553 12.352 1.00 52.41 H new ATOM 0 HB2 GLU A 35 -2.607 -3.919 10.504 1.00 52.41 H new ATOM 0 HB3 GLU A 35 -2.190 -4.044 12.202 1.00 52.41 H new ATOM 0 HG2 GLU A 35 -4.285 -2.704 12.737 1.00 71.54 H new ATOM 0 HG3 GLU A 35 -4.717 -2.801 11.042 1.00 71.54 H new ATOM 566 N ALA A 36 -0.127 -2.097 9.729 1.00 31.41 N ATOM 567 CA ALA A 36 1.204 -2.423 9.193 1.00 11.54 C ATOM 568 C ALA A 36 2.238 -1.369 9.609 1.00 44.03 C ATOM 569 O ALA A 36 3.287 -1.708 10.174 1.00 1.22 O ATOM 570 CB ALA A 36 1.131 -2.549 7.679 1.00 63.01 C ATOM 0 H ALA A 36 -0.759 -1.689 9.040 1.00 31.41 H new ATOM 0 HA ALA A 36 1.526 -3.378 9.609 1.00 11.54 H new ATOM 0 HB1 ALA A 36 2.119 -2.790 7.286 1.00 63.01 H new ATOM 0 HB2 ALA A 36 0.431 -3.341 7.413 1.00 63.01 H new ATOM 0 HB3 ALA A 36 0.791 -1.606 7.251 1.00 63.01 H new ATOM 576 N GLU A 37 1.929 -0.092 9.318 1.00 2.23 N ATOM 577 CA GLU A 37 2.730 1.049 9.793 1.00 22.31 C ATOM 578 C GLU A 37 2.164 1.535 11.139 1.00 13.43 C ATOM 579 O GLU A 37 0.981 1.330 11.438 1.00 34.32 O ATOM 580 CB GLU A 37 2.813 2.189 8.714 1.00 12.45 C ATOM 581 CG GLU A 37 1.470 2.669 8.089 1.00 73.43 C ATOM 582 CD GLU A 37 0.590 3.563 8.994 1.00 15.14 C ATOM 583 OE1 GLU A 37 1.087 4.600 9.476 1.00 71.40 O ATOM 584 OE2 GLU A 37 -0.605 3.252 9.188 1.00 55.11 O ATOM 0 H GLU A 37 1.124 0.176 8.752 1.00 2.23 H new ATOM 0 HA GLU A 37 3.760 0.730 9.954 1.00 22.31 H new ATOM 0 HB2 GLU A 37 3.302 3.051 9.168 1.00 12.45 H new ATOM 0 HB3 GLU A 37 3.459 1.845 7.906 1.00 12.45 H new ATOM 0 HG2 GLU A 37 1.692 3.218 7.174 1.00 73.43 H new ATOM 0 HG3 GLU A 37 0.890 1.792 7.802 1.00 73.43 H new ATOM 591 N GLN A 38 3.040 2.127 11.965 1.00 15.11 N ATOM 592 CA GLN A 38 2.706 2.583 13.324 1.00 53.23 C ATOM 593 C GLN A 38 2.627 4.121 13.357 1.00 31.23 C ATOM 594 O GLN A 38 3.601 4.811 13.004 1.00 55.31 O ATOM 595 CB GLN A 38 3.773 2.077 14.355 1.00 3.32 C ATOM 596 CG GLN A 38 3.901 0.528 14.475 1.00 72.34 C ATOM 597 CD GLN A 38 4.549 -0.162 13.261 1.00 14.30 C ATOM 598 OE1 GLN A 38 5.395 0.420 12.588 1.00 10.22 O ATOM 599 NE2 GLN A 38 4.132 -1.382 12.959 1.00 42.34 N ATOM 0 H GLN A 38 4.010 2.305 11.706 1.00 15.11 H new ATOM 0 HA GLN A 38 1.736 2.169 13.601 1.00 53.23 H new ATOM 0 HB2 GLN A 38 4.745 2.485 14.077 1.00 3.32 H new ATOM 0 HB3 GLN A 38 3.526 2.482 15.337 1.00 3.32 H new ATOM 0 HG2 GLN A 38 4.487 0.294 15.364 1.00 72.34 H new ATOM 0 HG3 GLN A 38 2.908 0.106 14.628 1.00 72.34 H new ATOM 0 HE21 GLN A 38 3.428 -1.838 13.539 1.00 42.34 H new ATOM 0 HE22 GLN A 38 4.515 -1.865 12.147 1.00 42.34 H new ATOM 608 N LYS A 39 1.458 4.661 13.766 1.00 72.24 N ATOM 609 CA LYS A 39 1.303 6.096 14.075 1.00 41.41 C ATOM 610 C LYS A 39 2.001 6.383 15.415 1.00 5.23 C ATOM 611 O LYS A 39 1.357 6.343 16.469 1.00 53.14 O ATOM 612 CB LYS A 39 -0.199 6.493 14.134 1.00 3.21 C ATOM 613 CG LYS A 39 -0.943 6.370 12.792 1.00 73.23 C ATOM 614 CD LYS A 39 -2.459 6.639 12.909 1.00 54.12 C ATOM 615 CE LYS A 39 -3.185 5.597 13.776 1.00 50.12 C ATOM 616 NZ LYS A 39 -4.628 5.892 13.890 1.00 12.25 N ATOM 0 H LYS A 39 0.603 4.118 13.890 1.00 72.24 H new ATOM 0 HA LYS A 39 1.762 6.693 13.287 1.00 41.41 H new ATOM 0 HB2 LYS A 39 -0.699 5.865 14.872 1.00 3.21 H new ATOM 0 HB3 LYS A 39 -0.277 7.522 14.486 1.00 3.21 H new ATOM 0 HG2 LYS A 39 -0.510 7.071 12.079 1.00 73.23 H new ATOM 0 HG3 LYS A 39 -0.788 5.369 12.389 1.00 73.23 H new ATOM 0 HD2 LYS A 39 -2.615 7.631 13.334 1.00 54.12 H new ATOM 0 HD3 LYS A 39 -2.900 6.646 11.912 1.00 54.12 H new ATOM 0 HE2 LYS A 39 -3.049 4.606 13.344 1.00 50.12 H new ATOM 0 HE3 LYS A 39 -2.738 5.575 14.770 1.00 50.12 H new ATOM 0 HZ1 LYS A 39 -5.085 5.169 14.482 1.00 12.25 H new ATOM 0 HZ2 LYS A 39 -4.758 6.828 14.325 1.00 12.25 H new ATOM 0 HZ3 LYS A 39 -5.059 5.888 12.944 1.00 12.25 H new ATOM 630 N LEU A 40 3.337 6.597 15.343 1.00 20.34 N ATOM 631 CA LEU A 40 4.249 6.723 16.513 1.00 21.31 C ATOM 632 C LEU A 40 4.338 5.385 17.308 1.00 22.44 C ATOM 633 O LEU A 40 3.357 4.645 17.383 1.00 0.22 O ATOM 634 CB LEU A 40 3.860 7.918 17.444 1.00 14.42 C ATOM 635 CG LEU A 40 4.268 9.362 16.959 1.00 15.03 C ATOM 636 CD1 LEU A 40 3.541 9.773 15.662 1.00 1.22 C ATOM 637 CD2 LEU A 40 4.030 10.398 18.075 1.00 5.21 C ATOM 0 H LEU A 40 3.824 6.689 14.452 1.00 20.34 H new ATOM 0 HA LEU A 40 5.241 6.944 16.119 1.00 21.31 H new ATOM 0 HB2 LEU A 40 2.779 7.900 17.585 1.00 14.42 H new ATOM 0 HB3 LEU A 40 4.312 7.748 18.421 1.00 14.42 H new ATOM 0 HG LEU A 40 5.333 9.334 16.729 1.00 15.03 H new ATOM 0 HD11 LEU A 40 3.856 10.775 15.370 1.00 1.22 H new ATOM 0 HD12 LEU A 40 3.788 9.069 14.868 1.00 1.22 H new ATOM 0 HD13 LEU A 40 2.464 9.766 15.831 1.00 1.22 H new ATOM 0 HD21 LEU A 40 4.318 11.388 17.720 1.00 5.21 H new ATOM 0 HD22 LEU A 40 2.975 10.403 18.348 1.00 5.21 H new ATOM 0 HD23 LEU A 40 4.629 10.137 18.947 1.00 5.21 H new ATOM 649 N PRO A 41 5.537 5.033 17.898 1.00 70.31 N ATOM 650 CA PRO A 41 5.717 3.761 18.664 1.00 51.23 C ATOM 651 C PRO A 41 4.828 3.666 19.933 1.00 54.11 C ATOM 652 O PRO A 41 4.584 2.564 20.434 1.00 31.25 O ATOM 653 CB PRO A 41 7.234 3.761 19.009 1.00 71.51 C ATOM 654 CG PRO A 41 7.657 5.199 18.922 1.00 52.41 C ATOM 655 CD PRO A 41 6.808 5.810 17.824 1.00 50.12 C ATOM 0 HA PRO A 41 5.406 2.892 18.084 1.00 51.23 H new ATOM 0 HB2 PRO A 41 7.411 3.358 20.006 1.00 71.51 H new ATOM 0 HB3 PRO A 41 7.797 3.142 18.310 1.00 71.51 H new ATOM 0 HG2 PRO A 41 7.499 5.712 19.871 1.00 52.41 H new ATOM 0 HG3 PRO A 41 8.718 5.282 18.688 1.00 52.41 H new ATOM 0 HD2 PRO A 41 6.639 6.874 17.991 1.00 50.12 H new ATOM 0 HD3 PRO A 41 7.283 5.712 16.848 1.00 50.12 H new ATOM 663 N LEU A 42 4.352 4.830 20.430 1.00 14.51 N ATOM 664 CA LEU A 42 3.408 4.898 21.571 1.00 13.13 C ATOM 665 C LEU A 42 1.976 4.499 21.146 1.00 0.24 C ATOM 666 O LEU A 42 1.212 3.955 21.953 1.00 64.02 O ATOM 667 CB LEU A 42 3.394 6.323 22.192 1.00 63.24 C ATOM 668 CG LEU A 42 4.739 6.836 22.806 1.00 11.23 C ATOM 669 CD1 LEU A 42 4.586 8.258 23.382 1.00 31.00 C ATOM 670 CD2 LEU A 42 5.286 5.867 23.872 1.00 32.40 C ATOM 0 H LEU A 42 4.609 5.743 20.055 1.00 14.51 H new ATOM 0 HA LEU A 42 3.755 4.186 22.320 1.00 13.13 H new ATOM 0 HB2 LEU A 42 3.082 7.027 21.421 1.00 63.24 H new ATOM 0 HB3 LEU A 42 2.633 6.347 22.972 1.00 63.24 H new ATOM 0 HG LEU A 42 5.466 6.877 21.995 1.00 11.23 H new ATOM 0 HD11 LEU A 42 5.538 8.585 23.801 1.00 31.00 H new ATOM 0 HD12 LEU A 42 4.285 8.942 22.588 1.00 31.00 H new ATOM 0 HD13 LEU A 42 3.827 8.254 24.165 1.00 31.00 H new ATOM 0 HD21 LEU A 42 6.220 6.258 24.274 1.00 32.40 H new ATOM 0 HD22 LEU A 42 4.559 5.764 24.678 1.00 32.40 H new ATOM 0 HD23 LEU A 42 5.466 4.892 23.419 1.00 32.40 H new ATOM 682 N GLY A 43 1.625 4.790 19.879 1.00 42.11 N ATOM 683 CA GLY A 43 0.306 4.452 19.327 1.00 12.44 C ATOM 684 C GLY A 43 -0.748 5.551 19.541 1.00 65.03 C ATOM 685 O GLY A 43 -0.682 6.267 20.562 1.00 50.34 O ATOM 686 OXT GLY A 43 -1.636 5.725 18.681 1.00 37.87 O ATOM 0 H GLY A 43 2.243 5.261 19.218 1.00 42.11 H new ATOM 0 HA2 GLY A 43 0.406 4.259 18.259 1.00 12.44 H new ATOM 0 HA3 GLY A 43 -0.045 3.528 19.786 1.00 12.44 H new TER 690 GLY A 43 HETATM 691 ZN ZN A 101 1.264 -7.885 4.179 1.00 21.20 ZN