USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 483 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 18 LYS NZ :NH3+ 162:sc= 0.276 (180deg=0.0615) USER MOD Set 1.2: A 66 GLN : amide:sc= -3.56! C(o=-3.3!,f=-8.8!) USER MOD Single : A 1 SER N :NH3+ 170:sc= -0.0842 (180deg=-0.143) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN :FLIP amide:sc= 0 F(o=-1.8!,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.411 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -159:sc= -0.451 (180deg=-1.52!) USER MOD Single : A 21 ASN : amide:sc= 0.281 K(o=0.28,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= 0.491 K(o=0.49,f=-2.3!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -116:sc= 1.63 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.118 K(o=-0.12,f=-0.82) USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 53 HIS : no HD1:sc= -0.117 K(o=-0.12,f=-1.5) USER MOD Single : A 55 ASN : amide:sc= -0.592 K(o=-0.59,f=-3.9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.045 -1.075 -18.502 1.00 42.33 N ATOM 2 CA SER A 1 -5.095 0.226 -17.771 1.00 12.34 C ATOM 3 C SER A 1 -4.076 0.273 -16.625 1.00 41.53 C ATOM 4 O SER A 1 -4.221 1.055 -15.686 1.00 4.34 O ATOM 5 CB SER A 1 -6.507 0.458 -17.216 1.00 74.14 C ATOM 6 OG SER A 1 -6.904 -0.597 -16.351 1.00 32.24 O ATOM 0 H1 SER A 1 -5.853 -1.138 -19.154 1.00 42.33 H new ATOM 0 H2 SER A 1 -4.159 -1.136 -19.043 1.00 42.33 H new ATOM 0 H3 SER A 1 -5.088 -1.859 -17.820 1.00 42.33 H new ATOM 0 HA SER A 1 -4.841 1.015 -18.479 1.00 12.34 H new ATOM 0 HB2 SER A 1 -6.536 1.404 -16.676 1.00 74.14 H new ATOM 0 HB3 SER A 1 -7.215 0.540 -18.041 1.00 74.14 H new ATOM 0 HG SER A 1 -7.806 -0.420 -16.012 1.00 32.24 H new ATOM 14 N ASP A 2 -3.036 -0.552 -16.718 1.00 2.21 N ATOM 15 CA ASP A 2 -2.007 -0.629 -15.675 1.00 55.51 C ATOM 16 C ASP A 2 -0.861 0.361 -15.931 1.00 70.33 C ATOM 17 O ASP A 2 -0.211 0.826 -14.993 1.00 20.44 O ATOM 18 CB ASP A 2 -1.452 -2.051 -15.611 1.00 20.11 C ATOM 19 CG ASP A 2 -2.525 -3.075 -15.295 1.00 11.23 C ATOM 20 OD1 ASP A 2 -3.339 -3.382 -16.192 1.00 42.52 O ATOM 21 OD2 ASP A 2 -2.554 -3.584 -14.156 1.00 53.53 O ATOM 0 H ASP A 2 -2.880 -1.180 -17.506 1.00 2.21 H new ATOM 0 HA ASP A 2 -2.471 -0.363 -14.725 1.00 55.51 H new ATOM 0 HB2 ASP A 2 -0.985 -2.300 -16.564 1.00 20.11 H new ATOM 0 HB3 ASP A 2 -0.672 -2.100 -14.852 1.00 20.11 H new ATOM 26 N VAL A 3 -0.611 0.678 -17.201 1.00 53.44 N ATOM 27 CA VAL A 3 0.492 1.571 -17.569 1.00 34.12 C ATOM 28 C VAL A 3 0.287 3.008 -17.031 1.00 33.42 C ATOM 29 O VAL A 3 -0.276 3.876 -17.697 1.00 32.13 O ATOM 30 CB VAL A 3 0.727 1.585 -19.108 1.00 55.25 C ATOM 31 CG1 VAL A 3 -0.550 1.961 -19.867 1.00 55.31 C ATOM 32 CG2 VAL A 3 1.886 2.517 -19.479 1.00 13.22 C ATOM 0 H VAL A 3 -1.154 0.332 -17.992 1.00 53.44 H new ATOM 0 HA VAL A 3 1.387 1.171 -17.093 1.00 34.12 H new ATOM 0 HB VAL A 3 1.000 0.574 -19.409 1.00 55.25 H new ATOM 0 HG11 VAL A 3 -0.350 1.961 -20.938 1.00 55.31 H new ATOM 0 HG12 VAL A 3 -1.333 1.236 -19.644 1.00 55.31 H new ATOM 0 HG13 VAL A 3 -0.877 2.954 -19.559 1.00 55.31 H new ATOM 0 HG21 VAL A 3 2.029 2.508 -20.560 1.00 13.22 H new ATOM 0 HG22 VAL A 3 1.656 3.531 -19.152 1.00 13.22 H new ATOM 0 HG23 VAL A 3 2.798 2.176 -18.990 1.00 13.22 H new ATOM 42 N ASN A 4 0.700 3.224 -15.782 1.00 13.30 N ATOM 43 CA ASN A 4 0.708 4.561 -15.161 1.00 60.24 C ATOM 44 C ASN A 4 2.134 4.935 -14.736 1.00 32.43 C ATOM 45 O ASN A 4 2.679 4.369 -13.783 1.00 14.11 O ATOM 46 CB ASN A 4 -0.235 4.609 -13.942 1.00 64.02 C ATOM 47 CG ASN A 4 -1.699 4.845 -14.305 1.00 54.31 C ATOM 48 OD1 ASN A 4 -2.099 4.484 -15.510 1.00 63.51 O flip ATOM 49 ND2 ASN A 4 -2.466 5.377 -13.506 1.00 10.22 N flip ATOM 0 H ASN A 4 1.039 2.483 -15.168 1.00 13.30 H new ATOM 0 HA ASN A 4 0.352 5.281 -15.898 1.00 60.24 H new ATOM 0 HB2 ASN A 4 -0.153 3.671 -13.394 1.00 64.02 H new ATOM 0 HB3 ASN A 4 0.095 5.401 -13.270 1.00 64.02 H new ATOM 0 HD21 ASN A 4 -2.132 5.647 -12.581 1.00 10.22 H new ATOM 0 HD22 ASN A 4 -3.437 5.549 -13.768 1.00 10.22 H new ATOM 56 N GLU A 5 2.740 5.882 -15.449 1.00 21.52 N ATOM 57 CA GLU A 5 4.130 6.278 -15.189 1.00 72.31 C ATOM 58 C GLU A 5 4.241 7.191 -13.952 1.00 33.51 C ATOM 59 O GLU A 5 3.262 7.424 -13.239 1.00 65.23 O ATOM 60 CB GLU A 5 4.715 6.981 -16.421 1.00 44.33 C ATOM 61 CG GLU A 5 4.579 6.189 -17.715 1.00 62.23 C ATOM 62 CD GLU A 5 5.184 6.914 -18.909 1.00 44.00 C ATOM 63 OE1 GLU A 5 4.548 7.862 -19.418 1.00 72.13 O ATOM 64 OE2 GLU A 5 6.299 6.548 -19.335 1.00 43.30 O ATOM 0 H GLU A 5 2.294 6.392 -16.212 1.00 21.52 H new ATOM 0 HA GLU A 5 4.702 5.373 -14.983 1.00 72.31 H new ATOM 0 HB2 GLU A 5 4.221 7.945 -16.544 1.00 44.33 H new ATOM 0 HB3 GLU A 5 5.771 7.185 -16.242 1.00 44.33 H new ATOM 0 HG2 GLU A 5 5.066 5.221 -17.597 1.00 62.23 H new ATOM 0 HG3 GLU A 5 3.524 5.994 -17.909 1.00 62.23 H new ATOM 71 N CYS A 6 5.435 7.735 -13.721 1.00 22.43 N ATOM 72 CA CYS A 6 5.713 8.537 -12.514 1.00 72.02 C ATOM 73 C CYS A 6 5.149 9.972 -12.607 1.00 31.10 C ATOM 74 O CYS A 6 5.626 10.874 -11.924 1.00 41.55 O ATOM 75 CB CYS A 6 7.230 8.589 -12.266 1.00 15.12 C ATOM 76 SG CYS A 6 7.718 9.368 -10.688 1.00 41.20 S ATOM 0 H CYS A 6 6.232 7.639 -14.351 1.00 22.43 H new ATOM 0 HA CYS A 6 5.209 8.049 -11.680 1.00 72.02 H new ATOM 0 HB2 CYS A 6 7.624 7.573 -12.291 1.00 15.12 H new ATOM 0 HB3 CYS A 6 7.700 9.133 -13.085 1.00 15.12 H new ATOM 81 N LEU A 7 4.110 10.174 -13.426 1.00 30.11 N ATOM 82 CA LEU A 7 3.502 11.511 -13.599 1.00 13.15 C ATOM 83 C LEU A 7 2.061 11.565 -13.050 1.00 61.32 C ATOM 84 O LEU A 7 1.343 12.545 -13.260 1.00 33.31 O ATOM 85 CB LEU A 7 3.502 11.923 -15.089 1.00 73.42 C ATOM 86 CG LEU A 7 2.394 11.306 -15.975 1.00 21.22 C ATOM 87 CD1 LEU A 7 2.422 11.913 -17.375 1.00 64.31 C ATOM 88 CD2 LEU A 7 2.520 9.787 -16.058 1.00 61.23 C ATOM 0 H LEU A 7 3.671 9.438 -13.979 1.00 30.11 H new ATOM 0 HA LEU A 7 4.110 12.212 -13.028 1.00 13.15 H new ATOM 0 HB2 LEU A 7 3.417 13.008 -15.143 1.00 73.42 H new ATOM 0 HB3 LEU A 7 4.469 11.657 -15.517 1.00 73.42 H new ATOM 0 HG LEU A 7 1.437 11.539 -15.508 1.00 21.22 H new ATOM 0 HD11 LEU A 7 1.635 11.465 -17.982 1.00 64.31 H new ATOM 0 HD12 LEU A 7 2.261 12.989 -17.308 1.00 64.31 H new ATOM 0 HD13 LEU A 7 3.390 11.719 -17.836 1.00 64.31 H new ATOM 0 HD21 LEU A 7 1.725 9.390 -16.689 1.00 61.23 H new ATOM 0 HD22 LEU A 7 3.488 9.525 -16.486 1.00 61.23 H new ATOM 0 HD23 LEU A 7 2.438 9.360 -15.059 1.00 61.23 H new ATOM 100 N THR A 8 1.650 10.516 -12.340 1.00 65.42 N ATOM 101 CA THR A 8 0.271 10.407 -11.830 1.00 25.43 C ATOM 102 C THR A 8 -0.030 11.422 -10.716 1.00 31.44 C ATOM 103 O THR A 8 0.868 12.081 -10.194 1.00 3.11 O ATOM 104 CB THR A 8 -0.023 8.983 -11.294 1.00 23.34 C ATOM 105 OG1 THR A 8 -1.372 8.906 -10.808 1.00 63.22 O ATOM 106 CG2 THR A 8 0.946 8.601 -10.177 1.00 44.44 C ATOM 0 H THR A 8 2.248 9.725 -12.101 1.00 65.42 H new ATOM 0 HA THR A 8 -0.375 10.624 -12.681 1.00 25.43 H new ATOM 0 HB THR A 8 0.108 8.282 -12.119 1.00 23.34 H new ATOM 0 HG1 THR A 8 -1.548 8.002 -10.473 1.00 63.22 H new ATOM 0 HG21 THR A 8 0.714 7.597 -9.822 1.00 44.44 H new ATOM 0 HG22 THR A 8 1.967 8.625 -10.557 1.00 44.44 H new ATOM 0 HG23 THR A 8 0.849 9.309 -9.354 1.00 44.44 H new ATOM 114 N ILE A 9 -1.308 11.538 -10.362 1.00 54.51 N ATOM 115 CA ILE A 9 -1.744 12.416 -9.272 1.00 0.54 C ATOM 116 C ILE A 9 -1.595 11.704 -7.914 1.00 55.44 C ATOM 117 O ILE A 9 -2.018 10.556 -7.767 1.00 24.42 O ATOM 118 CB ILE A 9 -3.223 12.852 -9.468 1.00 21.20 C ATOM 119 CG1 ILE A 9 -3.390 13.604 -10.800 1.00 1.45 C ATOM 120 CG2 ILE A 9 -3.701 13.715 -8.298 1.00 42.23 C ATOM 121 CD1 ILE A 9 -2.578 14.882 -10.892 1.00 13.31 C ATOM 0 H ILE A 9 -2.067 11.031 -10.817 1.00 54.51 H new ATOM 0 HA ILE A 9 -1.111 13.303 -9.285 1.00 0.54 H new ATOM 0 HB ILE A 9 -3.840 11.954 -9.497 1.00 21.20 H new ATOM 0 HG12 ILE A 9 -3.102 12.943 -11.617 1.00 1.45 H new ATOM 0 HG13 ILE A 9 -4.444 13.844 -10.940 1.00 1.45 H new ATOM 0 HG21 ILE A 9 -4.739 14.006 -8.461 1.00 42.23 H new ATOM 0 HG22 ILE A 9 -3.625 13.146 -7.371 1.00 42.23 H new ATOM 0 HG23 ILE A 9 -3.080 14.608 -8.227 1.00 42.23 H new ATOM 0 HD11 ILE A 9 -2.750 15.353 -11.860 1.00 13.31 H new ATOM 0 HD12 ILE A 9 -2.881 15.564 -10.097 1.00 13.31 H new ATOM 0 HD13 ILE A 9 -1.519 14.649 -10.785 1.00 13.31 H new ATOM 133 N PRO A 10 -0.976 12.364 -6.913 1.00 43.03 N ATOM 134 CA PRO A 10 -0.794 11.786 -5.567 1.00 73.14 C ATOM 135 C PRO A 10 -2.102 11.256 -4.943 1.00 3.34 C ATOM 136 O PRO A 10 -2.835 11.988 -4.273 1.00 13.12 O ATOM 137 CB PRO A 10 -0.239 12.961 -4.748 1.00 33.11 C ATOM 138 CG PRO A 10 0.444 13.823 -5.754 1.00 31.55 C ATOM 139 CD PRO A 10 -0.372 13.708 -7.017 1.00 44.02 C ATOM 0 HA PRO A 10 -0.140 10.914 -5.595 1.00 73.14 H new ATOM 0 HB2 PRO A 10 -1.036 13.501 -4.237 1.00 33.11 H new ATOM 0 HB3 PRO A 10 0.456 12.618 -3.981 1.00 33.11 H new ATOM 0 HG2 PRO A 10 0.493 14.857 -5.413 1.00 31.55 H new ATOM 0 HG3 PRO A 10 1.469 13.493 -5.920 1.00 31.55 H new ATOM 0 HD2 PRO A 10 -1.132 14.487 -7.076 1.00 44.02 H new ATOM 0 HD3 PRO A 10 0.250 13.801 -7.907 1.00 44.02 H new ATOM 147 N GLU A 11 -2.397 9.979 -5.194 1.00 42.41 N ATOM 148 CA GLU A 11 -3.544 9.299 -4.577 1.00 10.20 C ATOM 149 C GLU A 11 -3.199 8.832 -3.160 1.00 22.50 C ATOM 150 O GLU A 11 -4.075 8.419 -2.403 1.00 13.24 O ATOM 151 CB GLU A 11 -3.947 8.065 -5.391 1.00 1.02 C ATOM 152 CG GLU A 11 -4.285 8.329 -6.851 1.00 72.12 C ATOM 153 CD GLU A 11 -4.522 7.031 -7.603 1.00 13.03 C ATOM 154 OE1 GLU A 11 -3.530 6.346 -7.928 1.00 10.52 O ATOM 155 OE2 GLU A 11 -5.696 6.663 -7.820 1.00 3.21 O ATOM 0 H GLU A 11 -1.854 9.389 -5.825 1.00 42.41 H new ATOM 0 HA GLU A 11 -4.365 10.015 -4.548 1.00 10.20 H new ATOM 0 HB2 GLU A 11 -3.133 7.341 -5.349 1.00 1.02 H new ATOM 0 HB3 GLU A 11 -4.810 7.602 -4.914 1.00 1.02 H new ATOM 0 HG2 GLU A 11 -5.174 8.956 -6.914 1.00 72.12 H new ATOM 0 HG3 GLU A 11 -3.472 8.882 -7.321 1.00 72.12 H new ATOM 162 N ALA A 12 -1.916 8.894 -2.820 1.00 21.21 N ATOM 163 CA ALA A 12 -1.416 8.361 -1.556 1.00 11.43 C ATOM 164 C ALA A 12 -1.502 9.387 -0.427 1.00 12.40 C ATOM 165 O ALA A 12 -1.837 10.552 -0.644 1.00 70.24 O ATOM 166 CB ALA A 12 0.023 7.883 -1.727 1.00 12.22 C ATOM 0 H ALA A 12 -1.196 9.313 -3.409 1.00 21.21 H new ATOM 0 HA ALA A 12 -2.050 7.519 -1.278 1.00 11.43 H new ATOM 0 HB1 ALA A 12 0.390 7.487 -0.780 1.00 12.22 H new ATOM 0 HB2 ALA A 12 0.059 7.101 -2.486 1.00 12.22 H new ATOM 0 HB3 ALA A 12 0.650 8.719 -2.037 1.00 12.22 H new ATOM 172 N CYS A 13 -1.212 8.937 0.783 1.00 4.24 N ATOM 173 CA CYS A 13 -1.281 9.793 1.969 1.00 0.21 C ATOM 174 C CYS A 13 0.116 10.301 2.355 1.00 34.42 C ATOM 175 O CYS A 13 1.085 9.544 2.358 1.00 41.34 O ATOM 176 CB CYS A 13 -1.919 9.014 3.126 1.00 23.30 C ATOM 177 SG CYS A 13 -3.702 8.674 2.892 1.00 3.33 S ATOM 0 H CYS A 13 -0.924 7.978 0.976 1.00 4.24 H new ATOM 0 HA CYS A 13 -1.899 10.663 1.745 1.00 0.21 H new ATOM 0 HB2 CYS A 13 -1.391 8.068 3.250 1.00 23.30 H new ATOM 0 HB3 CYS A 13 -1.784 9.577 4.049 1.00 23.30 H new ATOM 182 N LYS A 14 0.211 11.586 2.694 1.00 53.23 N ATOM 183 CA LYS A 14 1.507 12.234 2.934 1.00 54.14 C ATOM 184 C LYS A 14 2.239 11.628 4.143 1.00 73.13 C ATOM 185 O LYS A 14 1.698 11.575 5.253 1.00 20.12 O ATOM 186 CB LYS A 14 1.318 13.746 3.132 1.00 55.03 C ATOM 187 CG LYS A 14 2.629 14.515 3.254 1.00 65.52 C ATOM 188 CD LYS A 14 2.401 16.022 3.359 1.00 54.31 C ATOM 189 CE LYS A 14 3.717 16.794 3.419 1.00 13.21 C ATOM 190 NZ LYS A 14 3.491 18.260 3.492 1.00 42.01 N ATOM 0 H LYS A 14 -0.593 12.203 2.810 1.00 53.23 H new ATOM 0 HA LYS A 14 2.127 12.060 2.054 1.00 54.14 H new ATOM 0 HB2 LYS A 14 0.749 14.145 2.292 1.00 55.03 H new ATOM 0 HB3 LYS A 14 0.723 13.915 4.029 1.00 55.03 H new ATOM 0 HG2 LYS A 14 3.172 14.168 4.133 1.00 65.52 H new ATOM 0 HG3 LYS A 14 3.256 14.303 2.388 1.00 65.52 H new ATOM 0 HD2 LYS A 14 1.820 16.362 2.502 1.00 54.31 H new ATOM 0 HD3 LYS A 14 1.812 16.239 4.250 1.00 54.31 H new ATOM 0 HE2 LYS A 14 4.289 16.470 4.288 1.00 13.21 H new ATOM 0 HE3 LYS A 14 4.316 16.561 2.538 1.00 13.21 H new ATOM 0 HZ1 LYS A 14 4.407 18.751 3.531 1.00 42.01 H new ATOM 0 HZ2 LYS A 14 2.966 18.573 2.650 1.00 42.01 H new ATOM 0 HZ3 LYS A 14 2.941 18.484 4.346 1.00 42.01 H new ATOM 204 N GLY A 15 3.466 11.158 3.913 1.00 14.01 N ATOM 205 CA GLY A 15 4.262 10.557 4.980 1.00 12.23 C ATOM 206 C GLY A 15 3.797 9.151 5.349 1.00 61.24 C ATOM 207 O GLY A 15 4.334 8.534 6.266 1.00 34.51 O ATOM 0 H GLY A 15 3.926 11.182 3.003 1.00 14.01 H new ATOM 0 HA2 GLY A 15 5.306 10.519 4.670 1.00 12.23 H new ATOM 0 HA3 GLY A 15 4.215 11.193 5.864 1.00 12.23 H new ATOM 211 N GLU A 16 2.800 8.642 4.625 1.00 64.05 N ATOM 212 CA GLU A 16 2.194 7.339 4.923 1.00 72.04 C ATOM 213 C GLU A 16 1.980 6.521 3.639 1.00 60.10 C ATOM 214 O GLU A 16 2.005 7.060 2.534 1.00 52.11 O ATOM 215 CB GLU A 16 0.871 7.539 5.680 1.00 13.42 C ATOM 216 CG GLU A 16 1.038 8.313 6.985 1.00 24.13 C ATOM 217 CD GLU A 16 -0.247 8.433 7.786 1.00 4.00 C ATOM 218 OE1 GLU A 16 -1.211 9.049 7.286 1.00 71.35 O ATOM 219 OE2 GLU A 16 -0.296 7.931 8.928 1.00 23.34 O ATOM 0 H GLU A 16 2.390 9.116 3.820 1.00 64.05 H new ATOM 0 HA GLU A 16 2.877 6.774 5.558 1.00 72.04 H new ATOM 0 HB2 GLU A 16 0.168 8.070 5.037 1.00 13.42 H new ATOM 0 HB3 GLU A 16 0.432 6.565 5.896 1.00 13.42 H new ATOM 0 HG2 GLU A 16 1.794 7.820 7.597 1.00 24.13 H new ATOM 0 HG3 GLU A 16 1.412 9.312 6.761 1.00 24.13 H new ATOM 226 N MET A 17 1.788 5.215 3.783 1.00 42.25 N ATOM 227 CA MET A 17 1.714 4.317 2.622 1.00 45.31 C ATOM 228 C MET A 17 0.274 4.123 2.113 1.00 53.13 C ATOM 229 O MET A 17 -0.689 4.184 2.882 1.00 20.31 O ATOM 230 CB MET A 17 2.324 2.961 2.976 1.00 24.15 C ATOM 231 CG MET A 17 3.776 3.041 3.425 1.00 73.00 C ATOM 232 SD MET A 17 4.451 1.428 3.856 1.00 53.43 S ATOM 233 CE MET A 17 3.250 0.890 5.069 1.00 11.41 C ATOM 0 H MET A 17 1.680 4.750 4.684 1.00 42.25 H new ATOM 0 HA MET A 17 2.280 4.786 1.817 1.00 45.31 H new ATOM 0 HB2 MET A 17 1.733 2.503 3.769 1.00 24.15 H new ATOM 0 HB3 MET A 17 2.257 2.305 2.108 1.00 24.15 H new ATOM 0 HG2 MET A 17 4.376 3.482 2.629 1.00 73.00 H new ATOM 0 HG3 MET A 17 3.851 3.705 4.286 1.00 73.00 H new ATOM 0 HE1 MET A 17 3.689 0.115 5.697 1.00 11.41 H new ATOM 0 HE2 MET A 17 2.955 1.736 5.689 1.00 11.41 H new ATOM 0 HE3 MET A 17 2.373 0.490 4.560 1.00 11.41 H new ATOM 243 N LYS A 18 0.149 3.876 0.806 1.00 52.33 N ATOM 244 CA LYS A 18 -1.152 3.671 0.150 1.00 43.24 C ATOM 245 C LYS A 18 -1.420 2.175 -0.115 1.00 24.25 C ATOM 246 O LYS A 18 -0.663 1.508 -0.824 1.00 70.53 O ATOM 247 CB LYS A 18 -1.184 4.459 -1.172 1.00 41.44 C ATOM 248 CG LYS A 18 -2.379 4.146 -2.074 1.00 62.02 C ATOM 249 CD LYS A 18 -2.211 4.752 -3.470 1.00 31.23 C ATOM 250 CE LYS A 18 -3.337 4.334 -4.413 1.00 21.44 C ATOM 251 NZ LYS A 18 -3.013 4.617 -5.840 1.00 31.13 N ATOM 0 H LYS A 18 0.944 3.812 0.171 1.00 52.33 H new ATOM 0 HA LYS A 18 -1.936 4.033 0.815 1.00 43.24 H new ATOM 0 HB2 LYS A 18 -1.188 5.525 -0.944 1.00 41.44 H new ATOM 0 HB3 LYS A 18 -0.266 4.254 -1.724 1.00 41.44 H new ATOM 0 HG2 LYS A 18 -2.498 3.066 -2.158 1.00 62.02 H new ATOM 0 HG3 LYS A 18 -3.290 4.532 -1.617 1.00 62.02 H new ATOM 0 HD2 LYS A 18 -2.187 5.839 -3.393 1.00 31.23 H new ATOM 0 HD3 LYS A 18 -1.254 4.441 -3.888 1.00 31.23 H new ATOM 0 HE2 LYS A 18 -3.533 3.269 -4.292 1.00 21.44 H new ATOM 0 HE3 LYS A 18 -4.252 4.860 -4.139 1.00 21.44 H new ATOM 0 HZ1 LYS A 18 -3.639 4.060 -6.455 1.00 31.13 H new ATOM 0 HZ2 LYS A 18 -3.150 5.630 -6.033 1.00 31.13 H new ATOM 0 HZ3 LYS A 18 -2.023 4.359 -6.029 1.00 31.13 H new ATOM 265 N CYS A 19 -2.506 1.660 0.456 1.00 25.32 N ATOM 266 CA CYS A 19 -2.891 0.250 0.293 1.00 40.42 C ATOM 267 C CYS A 19 -4.181 0.113 -0.527 1.00 35.05 C ATOM 268 O CYS A 19 -5.242 0.577 -0.110 1.00 13.22 O ATOM 269 CB CYS A 19 -3.100 -0.410 1.661 1.00 45.22 C ATOM 270 SG CYS A 19 -1.662 -0.303 2.775 1.00 5.51 S ATOM 0 H CYS A 19 -3.144 2.199 1.042 1.00 25.32 H new ATOM 0 HA CYS A 19 -2.080 -0.248 -0.239 1.00 40.42 H new ATOM 0 HB2 CYS A 19 -3.957 0.055 2.148 1.00 45.22 H new ATOM 0 HB3 CYS A 19 -3.350 -1.460 1.510 1.00 45.22 H new ATOM 275 N ILE A 20 -4.088 -0.531 -1.686 1.00 25.34 N ATOM 276 CA ILE A 20 -5.263 -0.804 -2.528 1.00 42.41 C ATOM 277 C ILE A 20 -5.292 -2.279 -2.944 1.00 75.51 C ATOM 278 O ILE A 20 -4.288 -2.969 -2.848 1.00 4.33 O ATOM 279 CB ILE A 20 -5.296 0.084 -3.803 1.00 22.32 C ATOM 280 CG1 ILE A 20 -4.073 -0.190 -4.694 1.00 52.44 C ATOM 281 CG2 ILE A 20 -5.375 1.562 -3.427 1.00 63.13 C ATOM 282 CD1 ILE A 20 -4.076 0.589 -5.995 1.00 5.32 C ATOM 0 H ILE A 20 -3.209 -0.878 -2.071 1.00 25.34 H new ATOM 0 HA ILE A 20 -6.141 -0.566 -1.927 1.00 42.41 H new ATOM 0 HB ILE A 20 -6.190 -0.171 -4.372 1.00 22.32 H new ATOM 0 HG12 ILE A 20 -3.168 0.054 -4.138 1.00 52.44 H new ATOM 0 HG13 ILE A 20 -4.031 -1.256 -4.920 1.00 52.44 H new ATOM 0 HG21 ILE A 20 -5.397 2.167 -4.333 1.00 63.13 H new ATOM 0 HG22 ILE A 20 -6.281 1.742 -2.848 1.00 63.13 H new ATOM 0 HG23 ILE A 20 -4.504 1.833 -2.831 1.00 63.13 H new ATOM 0 HD11 ILE A 20 -3.182 0.343 -6.569 1.00 5.32 H new ATOM 0 HD12 ILE A 20 -4.962 0.328 -6.573 1.00 5.32 H new ATOM 0 HD13 ILE A 20 -4.086 1.657 -5.779 1.00 5.32 H new ATOM 294 N ASN A 21 -6.444 -2.771 -3.382 1.00 32.22 N ATOM 295 CA ASN A 21 -6.555 -4.171 -3.816 1.00 53.00 C ATOM 296 C ASN A 21 -7.118 -4.291 -5.239 1.00 34.02 C ATOM 297 O ASN A 21 -7.611 -3.321 -5.812 1.00 54.14 O ATOM 298 CB ASN A 21 -7.426 -4.974 -2.838 1.00 2.22 C ATOM 299 CG ASN A 21 -8.815 -4.388 -2.643 1.00 12.33 C ATOM 300 OD1 ASN A 21 -9.337 -3.686 -3.500 1.00 22.35 O ATOM 301 ND2 ASN A 21 -9.441 -4.702 -1.526 1.00 34.25 N ATOM 0 H ASN A 21 -7.309 -2.235 -3.448 1.00 32.22 H new ATOM 0 HA ASN A 21 -5.546 -4.584 -3.822 1.00 53.00 H new ATOM 0 HB2 ASN A 21 -7.520 -5.997 -3.203 1.00 2.22 H new ATOM 0 HB3 ASN A 21 -6.923 -5.025 -1.873 1.00 2.22 H new ATOM 0 HD21 ASN A 21 -10.386 -4.358 -1.357 1.00 34.25 H new ATOM 0 HD22 ASN A 21 -8.980 -5.289 -0.831 1.00 34.25 H new ATOM 308 N HIS A 22 -7.056 -5.502 -5.792 1.00 44.31 N ATOM 309 CA HIS A 22 -7.621 -5.783 -7.119 1.00 70.42 C ATOM 310 C HIS A 22 -9.147 -5.551 -7.159 1.00 74.52 C ATOM 311 O HIS A 22 -9.743 -5.492 -8.232 1.00 51.15 O ATOM 312 CB HIS A 22 -7.289 -7.221 -7.544 1.00 72.02 C ATOM 313 CG HIS A 22 -5.864 -7.421 -7.980 1.00 51.02 C ATOM 314 ND1 HIS A 22 -4.802 -7.538 -7.105 1.00 23.42 N ATOM 315 CD2 HIS A 22 -5.329 -7.533 -9.221 1.00 63.13 C ATOM 316 CE1 HIS A 22 -3.687 -7.718 -7.786 1.00 54.03 C ATOM 317 NE2 HIS A 22 -3.978 -7.716 -9.067 1.00 24.13 N ATOM 0 H HIS A 22 -6.620 -6.308 -5.344 1.00 44.31 H new ATOM 0 HA HIS A 22 -7.167 -5.086 -7.823 1.00 70.42 H new ATOM 0 HB2 HIS A 22 -7.500 -7.892 -6.711 1.00 72.02 H new ATOM 0 HB3 HIS A 22 -7.951 -7.509 -8.361 1.00 72.02 H new ATOM 0 HD1 HIS A 22 -4.870 -7.492 -6.088 1.00 23.42 H new ATOM 0 HD2 HIS A 22 -5.866 -7.487 -10.157 1.00 63.13 H new ATOM 0 HE1 HIS A 22 -2.702 -7.845 -7.362 1.00 54.03 H new ATOM 326 N TYR A 23 -9.770 -5.418 -5.985 1.00 54.21 N ATOM 327 CA TYR A 23 -11.205 -5.110 -5.895 1.00 75.13 C ATOM 328 C TYR A 23 -11.485 -3.621 -6.167 1.00 4.32 C ATOM 329 O TYR A 23 -12.592 -3.250 -6.564 1.00 2.32 O ATOM 330 CB TYR A 23 -11.754 -5.502 -4.514 1.00 44.12 C ATOM 331 CG TYR A 23 -11.889 -6.999 -4.317 1.00 52.13 C ATOM 332 CD1 TYR A 23 -10.772 -7.823 -4.315 1.00 52.44 C ATOM 333 CD2 TYR A 23 -13.137 -7.588 -4.141 1.00 41.21 C ATOM 334 CE1 TYR A 23 -10.891 -9.187 -4.143 1.00 14.12 C ATOM 335 CE2 TYR A 23 -13.262 -8.951 -3.967 1.00 63.20 C ATOM 336 CZ TYR A 23 -12.139 -9.749 -3.969 1.00 31.20 C ATOM 337 OH TYR A 23 -12.265 -11.110 -3.794 1.00 60.04 O ATOM 0 H TYR A 23 -9.306 -5.518 -5.082 1.00 54.21 H new ATOM 0 HA TYR A 23 -11.713 -5.694 -6.663 1.00 75.13 H new ATOM 0 HB2 TYR A 23 -11.096 -5.100 -3.743 1.00 44.12 H new ATOM 0 HB3 TYR A 23 -12.730 -5.036 -4.375 1.00 44.12 H new ATOM 0 HD1 TYR A 23 -9.792 -7.389 -4.450 1.00 52.44 H new ATOM 0 HD2 TYR A 23 -14.022 -6.969 -4.141 1.00 41.21 H new ATOM 0 HE1 TYR A 23 -10.010 -9.812 -4.145 1.00 14.12 H new ATOM 0 HE2 TYR A 23 -14.238 -9.392 -3.829 1.00 63.20 H new ATOM 0 HH TYR A 23 -13.211 -11.340 -3.685 1.00 60.04 H new ATOM 347 N GLY A 24 -10.479 -2.772 -5.937 1.00 52.20 N ATOM 348 CA GLY A 24 -10.615 -1.335 -6.189 1.00 44.33 C ATOM 349 C GLY A 24 -10.743 -0.495 -4.918 1.00 20.35 C ATOM 350 O GLY A 24 -11.055 0.696 -4.985 1.00 40.03 O ATOM 0 H GLY A 24 -9.566 -3.053 -5.579 1.00 52.20 H new ATOM 0 HA2 GLY A 24 -9.749 -0.991 -6.755 1.00 44.33 H new ATOM 0 HA3 GLY A 24 -11.492 -1.167 -6.814 1.00 44.33 H new ATOM 354 N GLY A 25 -10.493 -1.108 -3.762 1.00 34.52 N ATOM 355 CA GLY A 25 -10.584 -0.393 -2.488 1.00 15.21 C ATOM 356 C GLY A 25 -9.358 0.467 -2.180 1.00 12.24 C ATOM 357 O GLY A 25 -8.276 0.225 -2.713 1.00 31.50 O ATOM 0 H GLY A 25 -10.228 -2.090 -3.680 1.00 34.52 H new ATOM 0 HA2 GLY A 25 -11.469 0.242 -2.500 1.00 15.21 H new ATOM 0 HA3 GLY A 25 -10.721 -1.116 -1.684 1.00 15.21 H new ATOM 361 N TYR A 26 -9.526 1.460 -1.301 1.00 51.55 N ATOM 362 CA TYR A 26 -8.440 2.395 -0.954 1.00 2.24 C ATOM 363 C TYR A 26 -8.271 2.551 0.570 1.00 30.41 C ATOM 364 O TYR A 26 -9.224 2.858 1.285 1.00 61.35 O ATOM 365 CB TYR A 26 -8.701 3.772 -1.590 1.00 32.00 C ATOM 366 CG TYR A 26 -7.722 4.851 -1.144 1.00 45.33 C ATOM 367 CD1 TYR A 26 -6.427 4.904 -1.652 1.00 22.03 C ATOM 368 CD2 TYR A 26 -8.092 5.808 -0.201 1.00 65.43 C ATOM 369 CE1 TYR A 26 -5.537 5.879 -1.237 1.00 4.23 C ATOM 370 CE2 TYR A 26 -7.208 6.782 0.217 1.00 1.03 C ATOM 371 CZ TYR A 26 -5.932 6.815 -0.301 1.00 21.14 C ATOM 372 OH TYR A 26 -5.050 7.789 0.117 1.00 71.20 O ATOM 0 H TYR A 26 -10.404 1.641 -0.814 1.00 51.55 H new ATOM 0 HA TYR A 26 -7.515 1.975 -1.349 1.00 2.24 H new ATOM 0 HB2 TYR A 26 -8.652 3.676 -2.675 1.00 32.00 H new ATOM 0 HB3 TYR A 26 -9.714 4.089 -1.344 1.00 32.00 H new ATOM 0 HD1 TYR A 26 -6.112 4.173 -2.382 1.00 22.03 H new ATOM 0 HD2 TYR A 26 -9.090 5.787 0.211 1.00 65.43 H new ATOM 0 HE1 TYR A 26 -4.537 5.908 -1.644 1.00 4.23 H new ATOM 0 HE2 TYR A 26 -7.516 7.516 0.948 1.00 1.03 H new ATOM 0 HH TYR A 26 -4.863 7.673 1.072 1.00 71.20 H new ATOM 382 N LEU A 27 -7.042 2.347 1.050 1.00 31.22 N ATOM 383 CA LEU A 27 -6.694 2.543 2.468 1.00 42.53 C ATOM 384 C LEU A 27 -5.305 3.194 2.604 1.00 73.02 C ATOM 385 O LEU A 27 -4.491 3.132 1.686 1.00 70.31 O ATOM 386 CB LEU A 27 -6.695 1.201 3.226 1.00 43.13 C ATOM 387 CG LEU A 27 -8.062 0.503 3.368 1.00 43.44 C ATOM 388 CD1 LEU A 27 -7.907 -0.851 4.062 1.00 51.22 C ATOM 389 CD2 LEU A 27 -9.045 1.390 4.131 1.00 60.15 C ATOM 0 H LEU A 27 -6.259 2.042 0.472 1.00 31.22 H new ATOM 0 HA LEU A 27 -7.447 3.201 2.901 1.00 42.53 H new ATOM 0 HB2 LEU A 27 -6.013 0.519 2.718 1.00 43.13 H new ATOM 0 HB3 LEU A 27 -6.291 1.370 4.224 1.00 43.13 H new ATOM 0 HG LEU A 27 -8.462 0.331 2.369 1.00 43.44 H new ATOM 0 HD11 LEU A 27 -8.883 -1.327 4.152 1.00 51.22 H new ATOM 0 HD12 LEU A 27 -7.246 -1.488 3.474 1.00 51.22 H new ATOM 0 HD13 LEU A 27 -7.481 -0.704 5.055 1.00 51.22 H new ATOM 0 HD21 LEU A 27 -10.003 0.878 4.220 1.00 60.15 H new ATOM 0 HD22 LEU A 27 -8.651 1.598 5.126 1.00 60.15 H new ATOM 0 HD23 LEU A 27 -9.183 2.327 3.592 1.00 60.15 H new ATOM 401 N CYS A 28 -5.044 3.827 3.748 1.00 20.51 N ATOM 402 CA CYS A 28 -3.701 4.352 4.057 1.00 44.03 C ATOM 403 C CYS A 28 -3.194 3.813 5.396 1.00 14.14 C ATOM 404 O CYS A 28 -3.950 3.714 6.363 1.00 55.03 O ATOM 405 CB CYS A 28 -3.685 5.887 4.094 1.00 4.12 C ATOM 406 SG CYS A 28 -3.783 6.691 2.462 1.00 42.23 S ATOM 0 H CYS A 28 -5.738 3.991 4.478 1.00 20.51 H new ATOM 0 HA CYS A 28 -3.042 4.014 3.257 1.00 44.03 H new ATOM 0 HB2 CYS A 28 -4.521 6.231 4.704 1.00 4.12 H new ATOM 0 HB3 CYS A 28 -2.772 6.215 4.591 1.00 4.12 H new ATOM 411 N LEU A 29 -1.910 3.469 5.452 1.00 42.53 N ATOM 412 CA LEU A 29 -1.296 2.961 6.685 1.00 73.14 C ATOM 413 C LEU A 29 -0.233 3.925 7.229 1.00 65.24 C ATOM 414 O LEU A 29 0.534 4.512 6.461 1.00 10.43 O ATOM 415 CB LEU A 29 -0.654 1.587 6.449 1.00 51.33 C ATOM 416 CG LEU A 29 -1.614 0.465 6.027 1.00 53.25 C ATOM 417 CD1 LEU A 29 -0.863 -0.855 5.903 1.00 31.44 C ATOM 418 CD2 LEU A 29 -2.771 0.340 7.015 1.00 52.43 C ATOM 0 H LEU A 29 -1.271 3.531 4.660 1.00 42.53 H new ATOM 0 HA LEU A 29 -2.094 2.870 7.422 1.00 73.14 H new ATOM 0 HB2 LEU A 29 0.112 1.692 5.681 1.00 51.33 H new ATOM 0 HB3 LEU A 29 -0.148 1.281 7.365 1.00 51.33 H new ATOM 0 HG LEU A 29 -2.032 0.717 5.052 1.00 53.25 H new ATOM 0 HD11 LEU A 29 -1.556 -1.641 5.603 1.00 31.44 H new ATOM 0 HD12 LEU A 29 -0.078 -0.758 5.153 1.00 31.44 H new ATOM 0 HD13 LEU A 29 -0.417 -1.112 6.864 1.00 31.44 H new ATOM 0 HD21 LEU A 29 -3.438 -0.461 6.695 1.00 52.43 H new ATOM 0 HD22 LEU A 29 -2.380 0.112 8.007 1.00 52.43 H new ATOM 0 HD23 LEU A 29 -3.323 1.279 7.050 1.00 52.43 H new ATOM 430 N PRO A 30 -0.169 4.091 8.567 1.00 24.20 N ATOM 431 CA PRO A 30 0.860 4.924 9.214 1.00 21.43 C ATOM 432 C PRO A 30 2.282 4.412 8.934 1.00 31.13 C ATOM 433 O PRO A 30 2.508 3.204 8.828 1.00 30.24 O ATOM 434 CB PRO A 30 0.519 4.820 10.712 1.00 0.30 C ATOM 435 CG PRO A 30 -0.308 3.585 10.837 1.00 21.42 C ATOM 436 CD PRO A 30 -1.081 3.480 9.552 1.00 61.05 C ATOM 0 HA PRO A 30 0.854 5.948 8.841 1.00 21.43 H new ATOM 0 HB2 PRO A 30 1.422 4.753 11.318 1.00 0.30 H new ATOM 0 HB3 PRO A 30 -0.029 5.698 11.053 1.00 0.30 H new ATOM 0 HG2 PRO A 30 0.320 2.707 10.989 1.00 21.42 H new ATOM 0 HG3 PRO A 30 -0.979 3.649 11.693 1.00 21.42 H new ATOM 0 HD2 PRO A 30 -1.310 2.444 9.302 1.00 61.05 H new ATOM 0 HD3 PRO A 30 -2.031 4.012 9.607 1.00 61.05 H new ATOM 444 N ARG A 31 3.244 5.331 8.848 1.00 14.34 N ATOM 445 CA ARG A 31 4.620 4.980 8.464 1.00 61.14 C ATOM 446 C ARG A 31 5.314 4.122 9.542 1.00 70.51 C ATOM 447 O ARG A 31 6.461 3.705 9.381 1.00 74.42 O ATOM 448 CB ARG A 31 5.426 6.260 8.194 1.00 15.11 C ATOM 449 CG ARG A 31 6.772 6.013 7.525 1.00 32.23 C ATOM 450 CD ARG A 31 7.526 7.311 7.262 1.00 62.14 C ATOM 451 NE ARG A 31 8.694 7.097 6.410 1.00 51.13 N ATOM 452 CZ ARG A 31 9.579 8.014 6.121 1.00 73.31 C ATOM 453 NH1 ARG A 31 9.535 9.181 6.681 1.00 44.13 N ATOM 454 NH2 ARG A 31 10.534 7.748 5.292 1.00 23.41 N ATOM 0 H ARG A 31 3.101 6.323 9.038 1.00 14.34 H new ATOM 0 HA ARG A 31 4.575 4.382 7.554 1.00 61.14 H new ATOM 0 HB2 ARG A 31 4.834 6.924 7.563 1.00 15.11 H new ATOM 0 HB3 ARG A 31 5.591 6.780 9.138 1.00 15.11 H new ATOM 0 HG2 ARG A 31 7.377 5.364 8.158 1.00 32.23 H new ATOM 0 HG3 ARG A 31 6.617 5.486 6.583 1.00 32.23 H new ATOM 0 HD2 ARG A 31 6.858 8.030 6.789 1.00 62.14 H new ATOM 0 HD3 ARG A 31 7.842 7.746 8.210 1.00 62.14 H new ATOM 0 HE ARG A 31 8.828 6.167 6.013 1.00 51.13 H new ATOM 0 HH11 ARG A 31 8.802 9.395 7.358 1.00 44.13 H new ATOM 0 HH12 ARG A 31 10.233 9.886 6.445 1.00 44.13 H new ATOM 0 HH21 ARG A 31 10.596 6.824 4.865 1.00 23.41 H new ATOM 0 HH22 ARG A 31 11.226 8.462 5.065 1.00 23.41 H new ATOM 468 N SER A 32 4.608 3.864 10.645 1.00 52.11 N ATOM 469 CA SER A 32 5.087 2.935 11.680 1.00 33.33 C ATOM 470 C SER A 32 5.372 1.545 11.082 1.00 2.33 C ATOM 471 O SER A 32 6.175 0.777 11.615 1.00 73.40 O ATOM 472 CB SER A 32 4.058 2.817 12.811 1.00 2.03 C ATOM 473 OG SER A 32 3.813 4.079 13.421 1.00 12.52 O ATOM 0 H SER A 32 3.701 4.284 10.848 1.00 52.11 H new ATOM 0 HA SER A 32 6.017 3.334 12.086 1.00 33.33 H new ATOM 0 HB2 SER A 32 3.125 2.414 12.416 1.00 2.03 H new ATOM 0 HB3 SER A 32 4.418 2.112 13.561 1.00 2.03 H new ATOM 0 HG SER A 32 3.152 3.974 14.137 1.00 12.52 H new ATOM 479 N ALA A 33 4.694 1.229 9.978 1.00 61.22 N ATOM 480 CA ALA A 33 4.997 0.030 9.190 1.00 14.51 C ATOM 481 C ALA A 33 6.059 0.356 8.127 1.00 15.41 C ATOM 482 O ALA A 33 5.888 1.285 7.335 1.00 74.42 O ATOM 483 CB ALA A 33 3.725 -0.508 8.538 1.00 5.33 C ATOM 0 H ALA A 33 3.927 1.789 9.606 1.00 61.22 H new ATOM 0 HA ALA A 33 5.394 -0.741 9.851 1.00 14.51 H new ATOM 0 HB1 ALA A 33 3.963 -1.398 7.956 1.00 5.33 H new ATOM 0 HB2 ALA A 33 3.000 -0.763 9.311 1.00 5.33 H new ATOM 0 HB3 ALA A 33 3.303 0.253 7.881 1.00 5.33 H new ATOM 489 N ALA A 34 7.147 -0.409 8.107 1.00 1.25 N ATOM 490 CA ALA A 34 8.294 -0.105 7.241 1.00 61.44 C ATOM 491 C ALA A 34 8.145 -0.698 5.834 1.00 61.12 C ATOM 492 O ALA A 34 7.467 -1.709 5.634 1.00 62.44 O ATOM 493 CB ALA A 34 9.578 -0.607 7.890 1.00 52.04 C ATOM 0 H ALA A 34 7.263 -1.245 8.679 1.00 1.25 H new ATOM 0 HA ALA A 34 8.335 0.978 7.126 1.00 61.44 H new ATOM 0 HB1 ALA A 34 10.426 -0.379 7.244 1.00 52.04 H new ATOM 0 HB2 ALA A 34 9.714 -0.117 8.854 1.00 52.04 H new ATOM 0 HB3 ALA A 34 9.514 -1.685 8.037 1.00 52.04 H new ATOM 499 N VAL A 35 8.804 -0.065 4.863 1.00 75.54 N ATOM 500 CA VAL A 35 8.748 -0.511 3.464 1.00 31.41 C ATOM 501 C VAL A 35 9.893 -1.481 3.123 1.00 13.43 C ATOM 502 O VAL A 35 10.075 -1.859 1.964 1.00 4.34 O ATOM 503 CB VAL A 35 8.790 0.694 2.484 1.00 45.34 C ATOM 504 CG1 VAL A 35 7.624 1.646 2.747 1.00 42.11 C ATOM 505 CG2 VAL A 35 10.128 1.428 2.572 1.00 62.22 C ATOM 0 H VAL A 35 9.384 0.760 5.016 1.00 75.54 H new ATOM 0 HA VAL A 35 7.800 -1.037 3.347 1.00 31.41 H new ATOM 0 HB VAL A 35 8.690 0.308 1.470 1.00 45.34 H new ATOM 0 HG11 VAL A 35 7.673 2.482 2.050 1.00 42.11 H new ATOM 0 HG12 VAL A 35 6.682 1.114 2.611 1.00 42.11 H new ATOM 0 HG13 VAL A 35 7.684 2.021 3.769 1.00 42.11 H new ATOM 0 HG21 VAL A 35 10.130 2.266 1.876 1.00 62.22 H new ATOM 0 HG22 VAL A 35 10.274 1.799 3.587 1.00 62.22 H new ATOM 0 HG23 VAL A 35 10.936 0.743 2.317 1.00 62.22 H new ATOM 515 N ILE A 36 10.660 -1.885 4.138 1.00 74.51 N ATOM 516 CA ILE A 36 11.784 -2.816 3.950 1.00 61.13 C ATOM 517 C ILE A 36 11.339 -4.156 3.333 1.00 14.40 C ATOM 518 O ILE A 36 10.231 -4.629 3.573 1.00 14.23 O ATOM 519 CB ILE A 36 12.556 -3.054 5.286 1.00 63.44 C ATOM 520 CG1 ILE A 36 11.596 -3.294 6.476 1.00 62.24 C ATOM 521 CG2 ILE A 36 13.481 -1.871 5.582 1.00 32.10 C ATOM 522 CD1 ILE A 36 10.913 -4.648 6.493 1.00 43.12 C ATOM 0 H ILE A 36 10.526 -1.583 5.103 1.00 74.51 H new ATOM 0 HA ILE A 36 12.463 -2.342 3.241 1.00 61.13 H new ATOM 0 HB ILE A 36 13.154 -3.957 5.161 1.00 63.44 H new ATOM 0 HG12 ILE A 36 12.156 -3.176 7.403 1.00 62.24 H new ATOM 0 HG13 ILE A 36 10.830 -2.519 6.466 1.00 62.24 H new ATOM 0 HG21 ILE A 36 14.013 -2.050 6.516 1.00 32.10 H new ATOM 0 HG22 ILE A 36 14.200 -1.759 4.770 1.00 32.10 H new ATOM 0 HG23 ILE A 36 12.889 -0.960 5.670 1.00 32.10 H new ATOM 0 HD11 ILE A 36 10.263 -4.717 7.365 1.00 43.12 H new ATOM 0 HD12 ILE A 36 10.319 -4.767 5.587 1.00 43.12 H new ATOM 0 HD13 ILE A 36 11.666 -5.435 6.539 1.00 43.12 H new ATOM 534 N ASN A 37 12.215 -4.773 2.543 1.00 22.12 N ATOM 535 CA ASN A 37 11.865 -5.998 1.811 1.00 42.14 C ATOM 536 C ASN A 37 12.250 -7.258 2.615 1.00 64.53 C ATOM 537 O ASN A 37 12.674 -8.271 2.052 1.00 31.11 O ATOM 538 CB ASN A 37 12.562 -5.999 0.438 1.00 53.13 C ATOM 539 CG ASN A 37 11.865 -6.895 -0.577 1.00 11.14 C ATOM 540 OD1 ASN A 37 11.010 -6.448 -1.330 1.00 11.45 O ATOM 541 ND2 ASN A 37 12.213 -8.165 -0.602 1.00 12.41 N ATOM 0 H ASN A 37 13.170 -4.450 2.391 1.00 22.12 H new ATOM 0 HA ASN A 37 10.785 -6.017 1.665 1.00 42.14 H new ATOM 0 HB2 ASN A 37 12.597 -4.980 0.053 1.00 53.13 H new ATOM 0 HB3 ASN A 37 13.594 -6.329 0.560 1.00 53.13 H new ATOM 0 HD21 ASN A 37 11.767 -8.803 -1.261 1.00 12.41 H new ATOM 0 HD22 ASN A 37 12.929 -8.510 0.037 1.00 12.41 H new ATOM 548 N ASP A 38 12.096 -7.198 3.935 1.00 34.34 N ATOM 549 CA ASP A 38 12.408 -8.341 4.797 1.00 63.12 C ATOM 550 C ASP A 38 11.205 -9.286 4.941 1.00 23.35 C ATOM 551 O ASP A 38 10.335 -9.102 5.795 1.00 53.23 O ATOM 552 CB ASP A 38 12.895 -7.868 6.171 1.00 71.53 C ATOM 553 CG ASP A 38 14.206 -7.105 6.079 1.00 73.32 C ATOM 554 OD1 ASP A 38 15.260 -7.747 5.880 1.00 74.35 O ATOM 555 OD2 ASP A 38 14.191 -5.863 6.198 1.00 62.30 O ATOM 0 H ASP A 38 11.758 -6.374 4.433 1.00 34.34 H new ATOM 0 HA ASP A 38 13.212 -8.902 4.321 1.00 63.12 H new ATOM 0 HB2 ASP A 38 12.136 -7.231 6.625 1.00 71.53 H new ATOM 0 HB3 ASP A 38 13.022 -8.729 6.827 1.00 71.53 H new ATOM 560 N LEU A 39 11.167 -10.290 4.078 1.00 60.15 N ATOM 561 CA LEU A 39 10.121 -11.318 4.110 1.00 4.32 C ATOM 562 C LEU A 39 10.675 -12.635 4.669 1.00 25.21 C ATOM 563 O LEU A 39 11.888 -12.841 4.698 1.00 42.31 O ATOM 564 CB LEU A 39 9.474 -11.518 2.708 1.00 3.03 C ATOM 565 CG LEU A 39 10.330 -12.126 1.551 1.00 3.53 C ATOM 566 CD1 LEU A 39 11.653 -11.393 1.341 1.00 5.23 C ATOM 567 CD2 LEU A 39 10.571 -13.624 1.746 1.00 61.45 C ATOM 0 H LEU A 39 11.855 -10.421 3.336 1.00 60.15 H new ATOM 0 HA LEU A 39 9.332 -10.975 4.779 1.00 4.32 H new ATOM 0 HB2 LEU A 39 8.600 -12.156 2.839 1.00 3.03 H new ATOM 0 HB3 LEU A 39 9.113 -10.546 2.372 1.00 3.03 H new ATOM 0 HG LEU A 39 9.740 -11.989 0.645 1.00 3.53 H new ATOM 0 HD11 LEU A 39 12.203 -11.861 0.525 1.00 5.23 H new ATOM 0 HD12 LEU A 39 11.456 -10.350 1.094 1.00 5.23 H new ATOM 0 HD13 LEU A 39 12.246 -11.444 2.254 1.00 5.23 H new ATOM 0 HD21 LEU A 39 11.170 -14.007 0.920 1.00 61.45 H new ATOM 0 HD22 LEU A 39 11.100 -13.788 2.684 1.00 61.45 H new ATOM 0 HD23 LEU A 39 9.614 -14.146 1.773 1.00 61.45 H new ATOM 579 N HIS A 40 9.788 -13.519 5.117 1.00 73.53 N ATOM 580 CA HIS A 40 10.202 -14.816 5.668 1.00 51.13 C ATOM 581 C HIS A 40 9.890 -15.977 4.711 1.00 22.13 C ATOM 582 O HIS A 40 8.727 -16.301 4.458 1.00 31.13 O ATOM 583 CB HIS A 40 9.526 -15.059 7.022 1.00 13.44 C ATOM 584 CG HIS A 40 10.083 -14.213 8.120 1.00 53.04 C ATOM 585 ND1 HIS A 40 11.106 -14.635 8.939 1.00 73.01 N ATOM 586 CD2 HIS A 40 9.762 -12.966 8.539 1.00 4.04 C ATOM 587 CE1 HIS A 40 11.390 -13.693 9.811 1.00 5.03 C ATOM 588 NE2 HIS A 40 10.593 -12.669 9.590 1.00 33.23 N ATOM 0 H HIS A 40 8.780 -13.366 5.112 1.00 73.53 H new ATOM 0 HA HIS A 40 11.283 -14.780 5.802 1.00 51.13 H new ATOM 0 HB2 HIS A 40 8.458 -14.863 6.928 1.00 13.44 H new ATOM 0 HB3 HIS A 40 9.635 -16.110 7.291 1.00 13.44 H new ATOM 0 HD2 HIS A 40 8.997 -12.326 8.125 1.00 4.04 H new ATOM 0 HE1 HIS A 40 12.148 -13.750 10.578 1.00 5.03 H new ATOM 0 HE2 HIS A 40 10.593 -11.795 10.116 1.00 33.23 H new ATOM 597 N GLY A 41 10.942 -16.591 4.178 1.00 5.13 N ATOM 598 CA GLY A 41 10.796 -17.792 3.364 1.00 65.34 C ATOM 599 C GLY A 41 11.174 -19.050 4.141 1.00 73.25 C ATOM 600 O GLY A 41 12.040 -19.007 5.019 1.00 43.02 O ATOM 0 H GLY A 41 11.905 -16.276 4.296 1.00 5.13 H new ATOM 0 HA2 GLY A 41 9.766 -17.874 3.018 1.00 65.34 H new ATOM 0 HA3 GLY A 41 11.425 -17.709 2.477 1.00 65.34 H new ATOM 604 N GLU A 42 10.533 -20.176 3.831 1.00 52.23 N ATOM 605 CA GLU A 42 10.801 -21.425 4.550 1.00 33.12 C ATOM 606 C GLU A 42 12.160 -22.026 4.149 1.00 51.14 C ATOM 607 O GLU A 42 12.248 -22.853 3.238 1.00 4.43 O ATOM 608 CB GLU A 42 9.668 -22.437 4.320 1.00 51.34 C ATOM 609 CG GLU A 42 9.855 -23.754 5.073 1.00 20.40 C ATOM 610 CD GLU A 42 8.663 -24.688 4.935 1.00 33.30 C ATOM 611 OE1 GLU A 42 8.370 -25.118 3.800 1.00 3.43 O ATOM 612 OE2 GLU A 42 8.014 -24.996 5.959 1.00 52.24 O ATOM 0 H GLU A 42 9.831 -20.252 3.095 1.00 52.23 H new ATOM 0 HA GLU A 42 10.845 -21.192 5.614 1.00 33.12 H new ATOM 0 HB2 GLU A 42 8.723 -21.986 4.624 1.00 51.34 H new ATOM 0 HB3 GLU A 42 9.592 -22.647 3.253 1.00 51.34 H new ATOM 0 HG2 GLU A 42 10.748 -24.256 4.701 1.00 20.40 H new ATOM 0 HG3 GLU A 42 10.024 -23.542 6.129 1.00 20.40 H new ATOM 619 N GLY A 43 13.217 -21.561 4.818 1.00 52.41 N ATOM 620 CA GLY A 43 14.561 -22.095 4.613 1.00 62.55 C ATOM 621 C GLY A 43 15.114 -21.883 3.201 1.00 64.41 C ATOM 622 O GLY A 43 15.420 -20.751 2.816 1.00 21.23 O ATOM 0 H GLY A 43 13.165 -20.812 5.509 1.00 52.41 H new ATOM 0 HA2 GLY A 43 15.238 -21.629 5.329 1.00 62.55 H new ATOM 0 HA3 GLY A 43 14.552 -23.163 4.831 1.00 62.55 H new ATOM 626 N PRO A 44 15.276 -22.965 2.410 1.00 71.35 N ATOM 627 CA PRO A 44 15.807 -22.885 1.033 1.00 21.30 C ATOM 628 C PRO A 44 15.040 -21.894 0.136 1.00 1.32 C ATOM 629 O PRO A 44 13.812 -21.820 0.192 1.00 11.02 O ATOM 630 CB PRO A 44 15.637 -24.318 0.506 1.00 0.14 C ATOM 631 CG PRO A 44 15.641 -25.172 1.727 1.00 25.32 C ATOM 632 CD PRO A 44 14.964 -24.355 2.795 1.00 74.11 C ATOM 0 HA PRO A 44 16.834 -22.520 1.026 1.00 21.30 H new ATOM 0 HB2 PRO A 44 14.706 -24.427 -0.051 1.00 0.14 H new ATOM 0 HB3 PRO A 44 16.447 -24.590 -0.170 1.00 0.14 H new ATOM 0 HG2 PRO A 44 15.109 -26.107 1.553 1.00 25.32 H new ATOM 0 HG3 PRO A 44 16.658 -25.433 2.019 1.00 25.32 H new ATOM 0 HD2 PRO A 44 13.889 -24.534 2.817 1.00 74.11 H new ATOM 0 HD3 PRO A 44 15.348 -24.593 3.787 1.00 74.11 H new ATOM 640 N PRO A 45 15.759 -21.122 -0.709 1.00 0.55 N ATOM 641 CA PRO A 45 15.135 -20.155 -1.634 1.00 71.20 C ATOM 642 C PRO A 45 14.071 -20.797 -2.545 1.00 21.30 C ATOM 643 O PRO A 45 14.298 -21.866 -3.120 1.00 73.14 O ATOM 644 CB PRO A 45 16.321 -19.643 -2.468 1.00 13.52 C ATOM 645 CG PRO A 45 17.514 -19.864 -1.599 1.00 33.01 C ATOM 646 CD PRO A 45 17.229 -21.120 -0.822 1.00 52.24 C ATOM 0 HA PRO A 45 14.601 -19.372 -1.096 1.00 71.20 H new ATOM 0 HB2 PRO A 45 16.409 -20.187 -3.408 1.00 13.52 H new ATOM 0 HB3 PRO A 45 16.203 -18.589 -2.720 1.00 13.52 H new ATOM 0 HG2 PRO A 45 18.419 -19.971 -2.197 1.00 33.01 H new ATOM 0 HG3 PRO A 45 17.673 -19.018 -0.930 1.00 33.01 H new ATOM 0 HD2 PRO A 45 17.594 -22.006 -1.342 1.00 52.24 H new ATOM 0 HD3 PRO A 45 17.708 -21.105 0.157 1.00 52.24 H new ATOM 654 N PRO A 46 12.894 -20.155 -2.691 1.00 43.31 N ATOM 655 CA PRO A 46 11.811 -20.682 -3.536 1.00 64.23 C ATOM 656 C PRO A 46 12.137 -20.588 -5.040 1.00 13.44 C ATOM 657 O PRO A 46 12.863 -19.686 -5.466 1.00 72.34 O ATOM 658 CB PRO A 46 10.619 -19.785 -3.177 1.00 21.32 C ATOM 659 CG PRO A 46 11.234 -18.500 -2.727 1.00 64.11 C ATOM 660 CD PRO A 46 12.528 -18.873 -2.052 1.00 14.03 C ATOM 0 HA PRO A 46 11.631 -21.742 -3.359 1.00 64.23 H new ATOM 0 HB2 PRO A 46 9.966 -19.632 -4.036 1.00 21.32 H new ATOM 0 HB3 PRO A 46 10.011 -20.230 -2.389 1.00 21.32 H new ATOM 0 HG2 PRO A 46 11.412 -17.836 -3.573 1.00 64.11 H new ATOM 0 HG3 PRO A 46 10.574 -17.971 -2.040 1.00 64.11 H new ATOM 0 HD2 PRO A 46 13.295 -18.114 -2.207 1.00 14.03 H new ATOM 0 HD3 PRO A 46 12.402 -18.983 -0.975 1.00 14.03 H new ATOM 668 N PRO A 47 11.608 -21.521 -5.865 1.00 1.42 N ATOM 669 CA PRO A 47 11.846 -21.520 -7.323 1.00 63.11 C ATOM 670 C PRO A 47 11.577 -20.151 -7.973 1.00 31.40 C ATOM 671 O PRO A 47 12.399 -19.640 -8.739 1.00 73.10 O ATOM 672 CB PRO A 47 10.848 -22.567 -7.839 1.00 30.31 C ATOM 673 CG PRO A 47 10.661 -23.500 -6.691 1.00 42.03 C ATOM 674 CD PRO A 47 10.751 -22.650 -5.448 1.00 60.53 C ATOM 0 HA PRO A 47 12.886 -21.738 -7.564 1.00 63.11 H new ATOM 0 HB2 PRO A 47 9.905 -22.106 -8.134 1.00 30.31 H new ATOM 0 HB3 PRO A 47 11.236 -23.087 -8.715 1.00 30.31 H new ATOM 0 HG2 PRO A 47 9.696 -24.004 -6.750 1.00 42.03 H new ATOM 0 HG3 PRO A 47 11.426 -24.276 -6.690 1.00 42.03 H new ATOM 0 HD2 PRO A 47 9.768 -22.309 -5.122 1.00 60.53 H new ATOM 0 HD3 PRO A 47 11.189 -23.201 -4.616 1.00 60.53 H new ATOM 682 N VAL A 48 10.421 -19.569 -7.655 1.00 24.52 N ATOM 683 CA VAL A 48 10.035 -18.244 -8.163 1.00 2.54 C ATOM 684 C VAL A 48 9.938 -17.227 -7.011 1.00 12.13 C ATOM 685 O VAL A 48 9.308 -17.509 -5.994 1.00 71.12 O ATOM 686 CB VAL A 48 8.667 -18.310 -8.897 1.00 70.01 C ATOM 687 CG1 VAL A 48 8.295 -16.953 -9.497 1.00 14.21 C ATOM 688 CG2 VAL A 48 8.683 -19.396 -9.970 1.00 44.14 C ATOM 0 H VAL A 48 9.726 -19.996 -7.042 1.00 24.52 H new ATOM 0 HA VAL A 48 10.805 -17.924 -8.865 1.00 2.54 H new ATOM 0 HB VAL A 48 7.903 -18.567 -8.163 1.00 70.01 H new ATOM 0 HG11 VAL A 48 7.333 -17.031 -10.004 1.00 14.21 H new ATOM 0 HG12 VAL A 48 8.227 -16.210 -8.702 1.00 14.21 H new ATOM 0 HG13 VAL A 48 9.059 -16.650 -10.213 1.00 14.21 H new ATOM 0 HG21 VAL A 48 7.716 -19.426 -10.472 1.00 44.14 H new ATOM 0 HG22 VAL A 48 9.463 -19.176 -10.699 1.00 44.14 H new ATOM 0 HG23 VAL A 48 8.881 -20.362 -9.507 1.00 44.14 H new ATOM 698 N PRO A 49 10.575 -16.043 -7.137 1.00 25.20 N ATOM 699 CA PRO A 49 10.484 -14.977 -6.126 1.00 72.34 C ATOM 700 C PRO A 49 9.271 -14.038 -6.337 1.00 12.24 C ATOM 701 O PRO A 49 9.301 -13.151 -7.194 1.00 53.52 O ATOM 702 CB PRO A 49 11.803 -14.225 -6.332 1.00 41.02 C ATOM 703 CG PRO A 49 12.080 -14.345 -7.798 1.00 22.22 C ATOM 704 CD PRO A 49 11.462 -15.652 -8.257 1.00 15.12 C ATOM 0 HA PRO A 49 10.338 -15.369 -5.120 1.00 72.34 H new ATOM 0 HB2 PRO A 49 11.716 -13.182 -6.029 1.00 41.02 H new ATOM 0 HB3 PRO A 49 12.606 -14.663 -5.739 1.00 41.02 H new ATOM 0 HG2 PRO A 49 11.652 -13.503 -8.342 1.00 22.22 H new ATOM 0 HG3 PRO A 49 13.153 -14.336 -7.990 1.00 22.22 H new ATOM 0 HD2 PRO A 49 10.902 -15.525 -9.184 1.00 15.12 H new ATOM 0 HD3 PRO A 49 12.223 -16.409 -8.446 1.00 15.12 H new ATOM 712 N PRO A 50 8.173 -14.226 -5.567 1.00 33.33 N ATOM 713 CA PRO A 50 6.973 -13.397 -5.682 1.00 51.12 C ATOM 714 C PRO A 50 6.956 -12.201 -4.707 1.00 0.52 C ATOM 715 O PRO A 50 6.348 -11.169 -4.990 1.00 63.32 O ATOM 716 CB PRO A 50 5.854 -14.393 -5.352 1.00 44.02 C ATOM 717 CG PRO A 50 6.485 -15.450 -4.482 1.00 13.22 C ATOM 718 CD PRO A 50 7.991 -15.271 -4.549 1.00 21.43 C ATOM 0 HA PRO A 50 6.888 -12.930 -6.663 1.00 51.12 H new ATOM 0 HB2 PRO A 50 5.032 -13.899 -4.833 1.00 44.02 H new ATOM 0 HB3 PRO A 50 5.440 -14.831 -6.260 1.00 44.02 H new ATOM 0 HG2 PRO A 50 6.135 -15.357 -3.454 1.00 13.22 H new ATOM 0 HG3 PRO A 50 6.203 -16.445 -4.826 1.00 13.22 H new ATOM 0 HD2 PRO A 50 8.401 -14.968 -3.586 1.00 21.43 H new ATOM 0 HD3 PRO A 50 8.492 -16.197 -4.832 1.00 21.43 H new ATOM 726 N ALA A 51 7.632 -12.338 -3.567 1.00 31.22 N ATOM 727 CA ALA A 51 7.625 -11.296 -2.537 1.00 12.25 C ATOM 728 C ALA A 51 8.594 -10.155 -2.879 1.00 44.34 C ATOM 729 O ALA A 51 9.705 -10.081 -2.348 1.00 51.25 O ATOM 730 CB ALA A 51 7.951 -11.897 -1.175 1.00 12.15 C ATOM 0 H ALA A 51 8.191 -13.158 -3.332 1.00 31.22 H new ATOM 0 HA ALA A 51 6.623 -10.869 -2.499 1.00 12.25 H new ATOM 0 HB1 ALA A 51 7.942 -11.112 -0.419 1.00 12.15 H new ATOM 0 HB2 ALA A 51 7.206 -12.652 -0.923 1.00 12.15 H new ATOM 0 HB3 ALA A 51 8.938 -12.358 -1.208 1.00 12.15 H new ATOM 736 N GLN A 52 8.170 -9.289 -3.796 1.00 14.11 N ATOM 737 CA GLN A 52 8.955 -8.107 -4.179 1.00 23.43 C ATOM 738 C GLN A 52 8.546 -6.874 -3.354 1.00 15.43 C ATOM 739 O GLN A 52 8.991 -5.756 -3.614 1.00 4.45 O ATOM 740 CB GLN A 52 8.785 -7.825 -5.679 1.00 44.31 C ATOM 741 CG GLN A 52 9.226 -8.984 -6.569 1.00 30.30 C ATOM 742 CD GLN A 52 9.092 -8.685 -8.055 1.00 64.22 C ATOM 743 OE1 GLN A 52 9.208 -7.544 -8.488 1.00 45.32 O ATOM 744 NE2 GLN A 52 8.842 -9.708 -8.847 1.00 21.01 N ATOM 0 H GLN A 52 7.284 -9.380 -4.293 1.00 14.11 H new ATOM 0 HA GLN A 52 10.005 -8.315 -3.971 1.00 23.43 H new ATOM 0 HB2 GLN A 52 7.738 -7.599 -5.882 1.00 44.31 H new ATOM 0 HB3 GLN A 52 9.360 -6.937 -5.941 1.00 44.31 H new ATOM 0 HG2 GLN A 52 10.265 -9.229 -6.347 1.00 30.30 H new ATOM 0 HG3 GLN A 52 8.632 -9.865 -6.328 1.00 30.30 H new ATOM 0 HE21 GLN A 52 8.751 -10.646 -8.456 1.00 21.01 H new ATOM 0 HE22 GLN A 52 8.739 -9.562 -9.851 1.00 21.01 H new ATOM 753 N HIS A 53 7.678 -7.095 -2.371 1.00 44.41 N ATOM 754 CA HIS A 53 7.259 -6.051 -1.430 1.00 72.20 C ATOM 755 C HIS A 53 7.042 -6.652 -0.030 1.00 0.12 C ATOM 756 O HIS A 53 6.740 -7.839 0.102 1.00 30.34 O ATOM 757 CB HIS A 53 5.958 -5.373 -1.902 1.00 24.43 C ATOM 758 CG HIS A 53 6.092 -4.562 -3.156 1.00 45.14 C ATOM 759 ND1 HIS A 53 5.878 -5.074 -4.414 1.00 63.22 N ATOM 760 CD2 HIS A 53 6.396 -3.255 -3.333 1.00 33.53 C ATOM 761 CE1 HIS A 53 6.052 -4.124 -5.310 1.00 20.24 C ATOM 762 NE2 HIS A 53 6.363 -3.008 -4.683 1.00 4.43 N ATOM 0 H HIS A 53 7.243 -8.002 -2.201 1.00 44.41 H new ATOM 0 HA HIS A 53 8.050 -5.302 -1.387 1.00 72.20 H new ATOM 0 HB2 HIS A 53 5.202 -6.141 -2.062 1.00 24.43 H new ATOM 0 HB3 HIS A 53 5.592 -4.726 -1.105 1.00 24.43 H new ATOM 0 HD2 HIS A 53 6.622 -2.539 -2.556 1.00 33.53 H new ATOM 0 HE1 HIS A 53 5.956 -4.241 -6.379 1.00 20.24 H new ATOM 0 HE2 HIS A 53 6.549 -2.109 -5.127 1.00 4.43 H new ATOM 771 N PRO A 54 7.199 -5.844 1.038 1.00 22.04 N ATOM 772 CA PRO A 54 6.905 -6.282 2.416 1.00 70.53 C ATOM 773 C PRO A 54 5.430 -6.670 2.612 1.00 54.33 C ATOM 774 O PRO A 54 5.097 -7.488 3.474 1.00 73.45 O ATOM 775 CB PRO A 54 7.252 -5.051 3.273 1.00 73.25 C ATOM 776 CG PRO A 54 7.224 -3.902 2.321 1.00 55.20 C ATOM 777 CD PRO A 54 7.696 -4.453 1.004 1.00 71.11 C ATOM 0 HA PRO A 54 7.471 -7.175 2.680 1.00 70.53 H new ATOM 0 HB2 PRO A 54 6.531 -4.914 4.079 1.00 73.25 H new ATOM 0 HB3 PRO A 54 8.233 -5.156 3.737 1.00 73.25 H new ATOM 0 HG2 PRO A 54 6.219 -3.489 2.235 1.00 55.20 H new ATOM 0 HG3 PRO A 54 7.872 -3.095 2.662 1.00 55.20 H new ATOM 0 HD2 PRO A 54 7.285 -3.897 0.162 1.00 71.11 H new ATOM 0 HD3 PRO A 54 8.782 -4.413 0.914 1.00 71.11 H new ATOM 785 N ASN A 55 4.557 -6.062 1.806 1.00 3.11 N ATOM 786 CA ASN A 55 3.102 -6.207 1.954 1.00 14.40 C ATOM 787 C ASN A 55 2.644 -5.909 3.394 1.00 63.35 C ATOM 788 O ASN A 55 2.096 -6.771 4.086 1.00 33.43 O ATOM 789 CB ASN A 55 2.634 -7.592 1.485 1.00 12.05 C ATOM 790 CG ASN A 55 2.777 -7.756 -0.017 1.00 23.14 C ATOM 791 OD1 ASN A 55 3.663 -7.176 -0.635 1.00 51.44 O ATOM 792 ND2 ASN A 55 1.896 -8.522 -0.626 1.00 64.01 N ATOM 0 H ASN A 55 4.835 -5.456 1.034 1.00 3.11 H new ATOM 0 HA ASN A 55 2.630 -5.465 1.310 1.00 14.40 H new ATOM 0 HB2 ASN A 55 3.215 -8.363 1.992 1.00 12.05 H new ATOM 0 HB3 ASN A 55 1.592 -7.739 1.769 1.00 12.05 H new ATOM 0 HD21 ASN A 55 1.940 -8.645 -1.638 1.00 64.01 H new ATOM 0 HD22 ASN A 55 1.170 -8.992 -0.086 1.00 64.01 H new ATOM 799 N PRO A 56 2.879 -4.664 3.857 1.00 61.23 N ATOM 800 CA PRO A 56 2.515 -4.220 5.217 1.00 51.02 C ATOM 801 C PRO A 56 0.998 -4.123 5.419 1.00 2.21 C ATOM 802 O PRO A 56 0.511 -4.046 6.545 1.00 24.33 O ATOM 803 CB PRO A 56 3.169 -2.837 5.325 1.00 51.13 C ATOM 804 CG PRO A 56 3.248 -2.353 3.919 1.00 53.01 C ATOM 805 CD PRO A 56 3.510 -3.572 3.080 1.00 22.22 C ATOM 0 HA PRO A 56 2.850 -4.924 5.979 1.00 51.02 H new ATOM 0 HB2 PRO A 56 2.575 -2.164 5.944 1.00 51.13 H new ATOM 0 HB3 PRO A 56 4.158 -2.900 5.780 1.00 51.13 H new ATOM 0 HG2 PRO A 56 2.320 -1.865 3.621 1.00 53.01 H new ATOM 0 HG3 PRO A 56 4.046 -1.619 3.802 1.00 53.01 H new ATOM 0 HD2 PRO A 56 3.070 -3.479 2.087 1.00 22.22 H new ATOM 0 HD3 PRO A 56 4.578 -3.742 2.941 1.00 22.22 H new ATOM 813 N CYS A 57 0.258 -4.124 4.313 1.00 14.14 N ATOM 814 CA CYS A 57 -1.191 -3.932 4.353 1.00 75.24 C ATOM 815 C CYS A 57 -1.900 -5.267 4.606 1.00 52.42 C ATOM 816 O CYS A 57 -1.538 -6.289 4.017 1.00 34.24 O ATOM 817 CB CYS A 57 -1.673 -3.339 3.022 1.00 53.51 C ATOM 818 SG CYS A 57 -0.612 -1.995 2.382 1.00 73.25 S ATOM 0 H CYS A 57 0.638 -4.256 3.376 1.00 14.14 H new ATOM 0 HA CYS A 57 -1.430 -3.246 5.166 1.00 75.24 H new ATOM 0 HB2 CYS A 57 -1.723 -4.134 2.278 1.00 53.51 H new ATOM 0 HB3 CYS A 57 -2.686 -2.959 3.151 1.00 53.51 H new ATOM 823 N PRO A 58 -2.899 -5.285 5.509 1.00 5.21 N ATOM 824 CA PRO A 58 -3.638 -6.512 5.854 1.00 64.03 C ATOM 825 C PRO A 58 -4.141 -7.278 4.616 1.00 42.54 C ATOM 826 O PRO A 58 -4.773 -6.685 3.737 1.00 75.02 O ATOM 827 CB PRO A 58 -4.819 -5.986 6.681 1.00 42.34 C ATOM 828 CG PRO A 58 -4.313 -4.724 7.292 1.00 11.44 C ATOM 829 CD PRO A 58 -3.384 -4.115 6.272 1.00 72.01 C ATOM 0 HA PRO A 58 -3.009 -7.229 6.382 1.00 64.03 H new ATOM 0 HB2 PRO A 58 -5.692 -5.802 6.054 1.00 42.34 H new ATOM 0 HB3 PRO A 58 -5.120 -6.704 7.444 1.00 42.34 H new ATOM 0 HG2 PRO A 58 -5.134 -4.047 7.526 1.00 11.44 H new ATOM 0 HG3 PRO A 58 -3.789 -4.925 8.227 1.00 11.44 H new ATOM 0 HD2 PRO A 58 -3.903 -3.404 5.630 1.00 72.01 H new ATOM 0 HD3 PRO A 58 -2.564 -3.576 6.746 1.00 72.01 H new ATOM 837 N PRO A 59 -3.857 -8.603 4.526 1.00 22.35 N ATOM 838 CA PRO A 59 -4.301 -9.443 3.398 1.00 65.12 C ATOM 839 C PRO A 59 -5.741 -9.134 2.954 1.00 43.34 C ATOM 840 O PRO A 59 -6.669 -9.107 3.768 1.00 12.14 O ATOM 841 CB PRO A 59 -4.184 -10.855 3.973 1.00 22.42 C ATOM 842 CG PRO A 59 -3.021 -10.769 4.901 1.00 21.21 C ATOM 843 CD PRO A 59 -3.071 -9.385 5.507 1.00 64.45 C ATOM 0 HA PRO A 59 -3.710 -9.281 2.496 1.00 65.12 H new ATOM 0 HB2 PRO A 59 -5.093 -11.149 4.498 1.00 22.42 H new ATOM 0 HB3 PRO A 59 -4.016 -11.593 3.189 1.00 22.42 H new ATOM 0 HG2 PRO A 59 -3.081 -11.535 5.674 1.00 21.21 H new ATOM 0 HG3 PRO A 59 -2.084 -10.927 4.367 1.00 21.21 H new ATOM 0 HD2 PRO A 59 -3.548 -9.394 6.487 1.00 64.45 H new ATOM 0 HD3 PRO A 59 -2.072 -8.970 5.642 1.00 64.45 H new ATOM 851 N GLY A 60 -5.912 -8.914 1.656 1.00 31.13 N ATOM 852 CA GLY A 60 -7.151 -8.350 1.134 1.00 50.43 C ATOM 853 C GLY A 60 -6.896 -6.974 0.530 1.00 72.05 C ATOM 854 O GLY A 60 -7.622 -6.519 -0.349 1.00 2.54 O ATOM 0 H GLY A 60 -5.209 -9.117 0.946 1.00 31.13 H new ATOM 0 HA2 GLY A 60 -7.570 -9.014 0.378 1.00 50.43 H new ATOM 0 HA3 GLY A 60 -7.888 -8.272 1.934 1.00 50.43 H new ATOM 858 N TYR A 61 -5.851 -6.314 1.035 1.00 10.43 N ATOM 859 CA TYR A 61 -5.318 -5.077 0.450 1.00 73.20 C ATOM 860 C TYR A 61 -3.792 -5.181 0.286 1.00 44.51 C ATOM 861 O TYR A 61 -3.101 -5.755 1.130 1.00 44.54 O ATOM 862 CB TYR A 61 -5.676 -3.852 1.311 1.00 75.23 C ATOM 863 CG TYR A 61 -7.145 -3.469 1.251 1.00 50.14 C ATOM 864 CD1 TYR A 61 -8.091 -4.099 2.055 1.00 44.22 C ATOM 865 CD2 TYR A 61 -7.584 -2.474 0.384 1.00 24.42 C ATOM 866 CE1 TYR A 61 -9.428 -3.749 1.993 1.00 2.32 C ATOM 867 CE2 TYR A 61 -8.917 -2.121 0.318 1.00 3.21 C ATOM 868 CZ TYR A 61 -9.834 -2.759 1.122 1.00 51.10 C ATOM 869 OH TYR A 61 -11.163 -2.405 1.055 1.00 74.42 O ATOM 0 H TYR A 61 -5.347 -6.623 1.866 1.00 10.43 H new ATOM 0 HA TYR A 61 -5.775 -4.945 -0.531 1.00 73.20 H new ATOM 0 HB2 TYR A 61 -5.405 -4.056 2.347 1.00 75.23 H new ATOM 0 HB3 TYR A 61 -5.075 -3.003 0.986 1.00 75.23 H new ATOM 0 HD1 TYR A 61 -7.776 -4.874 2.738 1.00 44.22 H new ATOM 0 HD2 TYR A 61 -6.869 -1.969 -0.249 1.00 24.42 H new ATOM 0 HE1 TYR A 61 -10.150 -4.248 2.623 1.00 2.32 H new ATOM 0 HE2 TYR A 61 -9.239 -1.347 -0.362 1.00 3.21 H new ATOM 0 HH TYR A 61 -11.279 -1.692 0.393 1.00 74.42 H new ATOM 879 N GLU A 62 -3.269 -4.622 -0.799 1.00 50.33 N ATOM 880 CA GLU A 62 -1.842 -4.739 -1.129 1.00 72.24 C ATOM 881 C GLU A 62 -1.189 -3.356 -1.336 1.00 44.42 C ATOM 882 O GLU A 62 -1.871 -2.382 -1.670 1.00 63.10 O ATOM 883 CB GLU A 62 -1.691 -5.633 -2.375 1.00 1.14 C ATOM 884 CG GLU A 62 -2.456 -5.133 -3.599 1.00 55.30 C ATOM 885 CD GLU A 62 -2.542 -6.160 -4.719 1.00 24.11 C ATOM 886 OE1 GLU A 62 -1.614 -6.226 -5.556 1.00 44.42 O ATOM 887 OE2 GLU A 62 -3.554 -6.901 -4.770 1.00 32.02 O ATOM 0 H GLU A 62 -3.810 -4.079 -1.472 1.00 50.33 H new ATOM 0 HA GLU A 62 -1.317 -5.200 -0.292 1.00 72.24 H new ATOM 0 HB2 GLU A 62 -0.633 -5.710 -2.628 1.00 1.14 H new ATOM 0 HB3 GLU A 62 -2.034 -6.638 -2.131 1.00 1.14 H new ATOM 0 HG2 GLU A 62 -3.464 -4.850 -3.297 1.00 55.30 H new ATOM 0 HG3 GLU A 62 -1.972 -4.233 -3.978 1.00 55.30 H new ATOM 894 N PRO A 63 0.140 -3.242 -1.113 1.00 22.21 N ATOM 895 CA PRO A 63 0.855 -1.956 -1.228 1.00 32.32 C ATOM 896 C PRO A 63 0.969 -1.457 -2.680 1.00 32.32 C ATOM 897 O PRO A 63 1.377 -2.199 -3.576 1.00 31.22 O ATOM 898 CB PRO A 63 2.243 -2.274 -0.649 1.00 25.43 C ATOM 899 CG PRO A 63 2.421 -3.736 -0.883 1.00 23.04 C ATOM 900 CD PRO A 63 1.050 -4.346 -0.735 1.00 43.15 C ATOM 0 HA PRO A 63 0.331 -1.154 -0.708 1.00 32.32 H new ATOM 0 HB2 PRO A 63 3.022 -1.695 -1.145 1.00 25.43 H new ATOM 0 HB3 PRO A 63 2.295 -2.033 0.413 1.00 25.43 H new ATOM 0 HG2 PRO A 63 2.828 -3.926 -1.876 1.00 23.04 H new ATOM 0 HG3 PRO A 63 3.119 -4.165 -0.164 1.00 23.04 H new ATOM 0 HD2 PRO A 63 0.923 -5.212 -1.385 1.00 43.15 H new ATOM 0 HD3 PRO A 63 0.869 -4.684 0.285 1.00 43.15 H new ATOM 908 N ASP A 64 0.619 -0.190 -2.899 1.00 2.11 N ATOM 909 CA ASP A 64 0.649 0.404 -4.243 1.00 71.34 C ATOM 910 C ASP A 64 1.863 1.328 -4.427 1.00 31.01 C ATOM 911 O ASP A 64 2.204 2.112 -3.534 1.00 70.15 O ATOM 912 CB ASP A 64 -0.646 1.186 -4.500 1.00 52.13 C ATOM 913 CG ASP A 64 -0.677 1.841 -5.875 1.00 24.34 C ATOM 914 OD1 ASP A 64 -0.655 1.109 -6.885 1.00 65.42 O ATOM 915 OD2 ASP A 64 -0.736 3.088 -5.945 1.00 35.15 O ATOM 0 H ASP A 64 0.311 0.448 -2.165 1.00 2.11 H new ATOM 0 HA ASP A 64 0.734 -0.409 -4.964 1.00 71.34 H new ATOM 0 HB2 ASP A 64 -1.497 0.512 -4.404 1.00 52.13 H new ATOM 0 HB3 ASP A 64 -0.760 1.953 -3.734 1.00 52.13 H new ATOM 920 N ASP A 65 2.509 1.234 -5.590 1.00 3.53 N ATOM 921 CA ASP A 65 3.643 2.101 -5.911 1.00 14.22 C ATOM 922 C ASP A 65 3.255 3.142 -6.978 1.00 11.02 C ATOM 923 O ASP A 65 3.098 2.815 -8.159 1.00 4.35 O ATOM 924 CB ASP A 65 4.806 1.256 -6.441 1.00 1.41 C ATOM 925 CG ASP A 65 5.125 0.064 -5.558 1.00 43.22 C ATOM 926 OD1 ASP A 65 5.661 0.259 -4.449 1.00 41.33 O ATOM 927 OD2 ASP A 65 4.850 -1.081 -5.977 1.00 33.24 O ATOM 0 H ASP A 65 2.267 0.568 -6.324 1.00 3.53 H new ATOM 0 HA ASP A 65 3.941 2.621 -5.001 1.00 14.22 H new ATOM 0 HB2 ASP A 65 4.564 0.904 -7.444 1.00 1.41 H new ATOM 0 HB3 ASP A 65 5.693 1.883 -6.529 1.00 1.41 H new ATOM 932 N GLN A 66 3.099 4.390 -6.554 1.00 64.45 N ATOM 933 CA GLN A 66 2.912 5.518 -7.474 1.00 74.34 C ATOM 934 C GLN A 66 4.039 6.546 -7.320 1.00 41.41 C ATOM 935 O GLN A 66 4.663 6.634 -6.262 1.00 63.25 O ATOM 936 CB GLN A 66 1.539 6.173 -7.289 1.00 65.23 C ATOM 937 CG GLN A 66 1.239 6.666 -5.878 1.00 43.32 C ATOM 938 CD GLN A 66 -0.130 7.322 -5.780 1.00 1.44 C ATOM 939 OE1 GLN A 66 -0.351 8.219 -4.976 1.00 62.55 O ATOM 940 NE2 GLN A 66 -1.067 6.880 -6.602 1.00 64.31 N ATOM 0 H GLN A 66 3.098 4.654 -5.569 1.00 64.45 H new ATOM 0 HA GLN A 66 2.952 5.124 -8.489 1.00 74.34 H new ATOM 0 HB2 GLN A 66 1.461 7.016 -7.975 1.00 65.23 H new ATOM 0 HB3 GLN A 66 0.770 5.456 -7.577 1.00 65.23 H new ATOM 0 HG2 GLN A 66 1.289 5.828 -5.183 1.00 43.32 H new ATOM 0 HG3 GLN A 66 2.005 7.379 -5.573 1.00 43.32 H new ATOM 0 HE21 GLN A 66 -0.855 6.131 -7.262 1.00 64.31 H new ATOM 0 HE22 GLN A 66 -2.002 7.288 -6.576 1.00 64.31 H new ATOM 949 N ASP A 67 4.313 7.297 -8.391 1.00 3.22 N ATOM 950 CA ASP A 67 5.391 8.298 -8.389 1.00 3.35 C ATOM 951 C ASP A 67 6.774 7.645 -8.223 1.00 54.21 C ATOM 952 O ASP A 67 7.654 8.188 -7.552 1.00 32.20 O ATOM 953 CB ASP A 67 5.161 9.338 -7.283 1.00 31.22 C ATOM 954 CG ASP A 67 3.994 10.261 -7.579 1.00 63.10 C ATOM 955 OD1 ASP A 67 2.835 9.838 -7.405 1.00 20.45 O ATOM 956 OD2 ASP A 67 4.241 11.424 -7.976 1.00 3.11 O ATOM 0 H ASP A 67 3.804 7.233 -9.273 1.00 3.22 H new ATOM 0 HA ASP A 67 5.372 8.799 -9.357 1.00 3.35 H new ATOM 0 HB2 ASP A 67 4.982 8.824 -6.339 1.00 31.22 H new ATOM 0 HB3 ASP A 67 6.066 9.933 -7.156 1.00 31.22 H new ATOM 961 N SER A 68 6.972 6.492 -8.863 1.00 73.51 N ATOM 962 CA SER A 68 8.258 5.782 -8.796 1.00 41.50 C ATOM 963 C SER A 68 9.350 6.507 -9.605 1.00 11.45 C ATOM 964 O SER A 68 9.756 6.060 -10.678 1.00 50.12 O ATOM 965 CB SER A 68 8.113 4.332 -9.289 1.00 14.35 C ATOM 966 OG SER A 68 9.337 3.625 -9.164 1.00 12.54 O ATOM 0 H SER A 68 6.264 6.028 -9.432 1.00 73.51 H new ATOM 0 HA SER A 68 8.563 5.769 -7.750 1.00 41.50 H new ATOM 0 HB2 SER A 68 7.337 3.826 -8.715 1.00 14.35 H new ATOM 0 HB3 SER A 68 7.793 4.329 -10.331 1.00 14.35 H new ATOM 0 HG SER A 68 9.218 2.706 -9.482 1.00 12.54 H new ATOM 972 N CYS A 69 9.790 7.656 -9.095 1.00 42.33 N ATOM 973 CA CYS A 69 10.913 8.408 -9.683 1.00 42.33 C ATOM 974 C CYS A 69 12.183 8.213 -8.851 1.00 11.44 C ATOM 975 O CYS A 69 13.077 9.059 -8.850 1.00 34.45 O ATOM 976 CB CYS A 69 10.576 9.909 -9.781 1.00 72.21 C ATOM 977 SG CYS A 69 9.438 10.343 -11.143 1.00 74.51 S ATOM 0 H CYS A 69 9.386 8.095 -8.268 1.00 42.33 H new ATOM 0 HA CYS A 69 11.086 8.024 -10.688 1.00 42.33 H new ATOM 0 HB2 CYS A 69 10.134 10.231 -8.838 1.00 72.21 H new ATOM 0 HB3 CYS A 69 11.503 10.469 -9.906 1.00 72.21 H new ATOM 982 N VAL A 70 12.256 7.082 -8.152 1.00 41.14 N ATOM 983 CA VAL A 70 13.397 6.775 -7.282 1.00 72.31 C ATOM 984 C VAL A 70 14.688 6.528 -8.088 1.00 5.31 C ATOM 985 O VAL A 70 14.958 5.418 -8.551 1.00 33.51 O ATOM 986 CB VAL A 70 13.097 5.561 -6.360 1.00 24.10 C ATOM 987 CG1 VAL A 70 12.058 5.939 -5.304 1.00 1.45 C ATOM 988 CG2 VAL A 70 12.619 4.353 -7.168 1.00 2.24 C ATOM 0 H VAL A 70 11.537 6.359 -8.169 1.00 41.14 H new ATOM 0 HA VAL A 70 13.557 7.653 -6.656 1.00 72.31 H new ATOM 0 HB VAL A 70 14.025 5.283 -5.860 1.00 24.10 H new ATOM 0 HG11 VAL A 70 11.858 5.078 -4.666 1.00 1.45 H new ATOM 0 HG12 VAL A 70 12.438 6.760 -4.697 1.00 1.45 H new ATOM 0 HG13 VAL A 70 11.136 6.248 -5.795 1.00 1.45 H new ATOM 0 HG21 VAL A 70 12.418 3.521 -6.494 1.00 2.24 H new ATOM 0 HG22 VAL A 70 11.707 4.613 -7.706 1.00 2.24 H new ATOM 0 HG23 VAL A 70 13.391 4.064 -7.881 1.00 2.24 H new ATOM 998 N ASP A 71 15.472 7.586 -8.271 1.00 14.21 N ATOM 999 CA ASP A 71 16.746 7.499 -8.989 1.00 41.02 C ATOM 1000 C ASP A 71 17.622 8.736 -8.694 1.00 54.34 C ATOM 1001 O ASP A 71 18.323 8.729 -7.655 1.00 37.81 O ATOM 1002 CB ASP A 71 16.488 7.340 -10.500 1.00 74.33 C ATOM 1003 CG ASP A 71 17.747 7.000 -11.277 1.00 42.01 C ATOM 1004 OD1 ASP A 71 18.409 6.003 -10.926 1.00 44.25 O ATOM 1005 OD2 ASP A 71 18.079 7.721 -12.241 1.00 1.03 O ATOM 1006 OXT ASP A 71 17.588 9.710 -9.480 1.00 37.81 O ATOM 0 H ASP A 71 15.248 8.521 -7.931 1.00 14.21 H new ATOM 0 HA ASP A 71 17.291 6.621 -8.642 1.00 41.02 H new ATOM 0 HB2 ASP A 71 15.746 6.557 -10.657 1.00 74.33 H new ATOM 0 HB3 ASP A 71 16.063 8.264 -10.891 1.00 74.33 H new TER 1011 ASP A 71