USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=11 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 Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -1.15 K(o=-1.1,f=-3.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 14 LYS NZ :NH3+ -128:sc= 0.773 (180deg=-0.0827) USER MOD Single : A 17 MET CE :methyl -154:sc= -0.14 (180deg=-2.24) USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= 1.25 (180deg=0.778) USER MOD Single : A 21 ASN : amide:sc= 1.33 K(o=1.3,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= 0.448 K(o=0.45,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 39:sc= 2.23 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0653 K(o=-0.065,f=-0.92) USER MOD Single : A 40 HIS : no HD1:sc= -0.0312 X(o=-0.031,f=-0.0076) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 53 HIS : no HD1:sc= -0.296 X(o=-0.3,f=0.039) USER MOD Single : A 55 ASN : amide:sc= -2.15 K(o=-2.2,f=-0.89) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.494 K(o=0.49,f=1) USER MOD Single : A 68 SER OG : rot 37:sc= 0.615 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.958 2.883 -15.997 1.00 2.00 N ATOM 2 CA SER A 1 -0.112 3.945 -16.619 1.00 34.22 C ATOM 3 C SER A 1 1.372 3.720 -16.316 1.00 23.41 C ATOM 4 O SER A 1 1.795 3.806 -15.166 1.00 72.10 O ATOM 5 CB SER A 1 -0.532 5.334 -16.114 1.00 45.52 C ATOM 6 OG SER A 1 -1.870 5.634 -16.485 1.00 73.15 O ATOM 0 H1 SER A 1 -1.958 3.061 -16.219 1.00 2.00 H new ATOM 0 H2 SER A 1 -0.680 1.954 -16.373 1.00 2.00 H new ATOM 0 H3 SER A 1 -0.825 2.893 -14.966 1.00 2.00 H new ATOM 0 HA SER A 1 -0.260 3.892 -17.698 1.00 34.22 H new ATOM 0 HB2 SER A 1 -0.435 5.374 -15.029 1.00 45.52 H new ATOM 0 HB3 SER A 1 0.139 6.090 -16.522 1.00 45.52 H new ATOM 0 HG SER A 1 -2.111 6.523 -16.149 1.00 73.15 H new ATOM 14 N ASP A 2 2.153 3.425 -17.351 1.00 74.42 N ATOM 15 CA ASP A 2 3.597 3.202 -17.202 1.00 52.23 C ATOM 16 C ASP A 2 4.350 4.508 -16.854 1.00 24.20 C ATOM 17 O ASP A 2 4.932 4.630 -15.773 1.00 55.11 O ATOM 18 CB ASP A 2 4.158 2.559 -18.481 1.00 55.10 C ATOM 19 CG ASP A 2 3.554 3.149 -19.745 1.00 34.24 C ATOM 20 OD1 ASP A 2 4.081 4.157 -20.253 1.00 44.11 O ATOM 21 OD2 ASP A 2 2.533 2.612 -20.228 1.00 63.10 O ATOM 0 H ASP A 2 1.813 3.333 -18.308 1.00 74.42 H new ATOM 0 HA ASP A 2 3.752 2.520 -16.366 1.00 52.23 H new ATOM 0 HB2 ASP A 2 5.240 2.690 -18.504 1.00 55.10 H new ATOM 0 HB3 ASP A 2 3.967 1.486 -18.458 1.00 55.10 H new ATOM 26 N VAL A 3 4.333 5.478 -17.767 1.00 4.01 N ATOM 27 CA VAL A 3 4.985 6.773 -17.538 1.00 21.24 C ATOM 28 C VAL A 3 3.993 7.810 -16.988 1.00 51.22 C ATOM 29 O VAL A 3 3.057 8.223 -17.676 1.00 32.25 O ATOM 30 CB VAL A 3 5.627 7.318 -18.842 1.00 24.04 C ATOM 31 CG1 VAL A 3 6.273 8.683 -18.609 1.00 22.50 C ATOM 32 CG2 VAL A 3 6.649 6.323 -19.389 1.00 44.30 C ATOM 0 H VAL A 3 3.875 5.394 -18.675 1.00 4.01 H new ATOM 0 HA VAL A 3 5.768 6.607 -16.799 1.00 21.24 H new ATOM 0 HB VAL A 3 4.836 7.445 -19.582 1.00 24.04 H new ATOM 0 HG11 VAL A 3 6.715 9.040 -19.539 1.00 22.50 H new ATOM 0 HG12 VAL A 3 5.516 9.391 -18.271 1.00 22.50 H new ATOM 0 HG13 VAL A 3 7.050 8.593 -17.850 1.00 22.50 H new ATOM 0 HG21 VAL A 3 7.090 6.720 -20.303 1.00 44.30 H new ATOM 0 HG22 VAL A 3 7.432 6.162 -18.648 1.00 44.30 H new ATOM 0 HG23 VAL A 3 6.155 5.376 -19.606 1.00 44.30 H new ATOM 42 N ASN A 4 4.203 8.219 -15.741 1.00 1.53 N ATOM 43 CA ASN A 4 3.349 9.216 -15.086 1.00 21.33 C ATOM 44 C ASN A 4 4.201 10.295 -14.394 1.00 31.34 C ATOM 45 O ASN A 4 5.370 10.065 -14.070 1.00 74.11 O ATOM 46 CB ASN A 4 2.419 8.526 -14.075 1.00 3.33 C ATOM 47 CG ASN A 4 1.452 9.490 -13.408 1.00 53.42 C ATOM 48 OD1 ASN A 4 1.063 10.502 -13.982 1.00 42.24 O ATOM 49 ND2 ASN A 4 1.051 9.180 -12.193 1.00 32.31 N ATOM 0 H ASN A 4 4.964 7.874 -15.155 1.00 1.53 H new ATOM 0 HA ASN A 4 2.740 9.707 -15.845 1.00 21.33 H new ATOM 0 HB2 ASN A 4 1.853 7.745 -14.583 1.00 3.33 H new ATOM 0 HB3 ASN A 4 3.022 8.036 -13.310 1.00 3.33 H new ATOM 0 HD21 ASN A 4 0.398 9.789 -11.701 1.00 32.31 H new ATOM 0 HD22 ASN A 4 1.394 8.331 -11.744 1.00 32.31 H new ATOM 56 N GLU A 5 3.612 11.472 -14.177 1.00 5.12 N ATOM 57 CA GLU A 5 4.331 12.613 -13.592 1.00 22.33 C ATOM 58 C GLU A 5 3.543 13.237 -12.424 1.00 51.12 C ATOM 59 O GLU A 5 2.511 12.715 -12.004 1.00 52.40 O ATOM 60 CB GLU A 5 4.580 13.682 -14.668 1.00 32.31 C ATOM 61 CG GLU A 5 5.221 13.146 -15.942 1.00 71.31 C ATOM 62 CD GLU A 5 5.400 14.220 -17.001 1.00 74.11 C ATOM 63 OE1 GLU A 5 4.420 14.522 -17.717 1.00 43.54 O ATOM 64 OE2 GLU A 5 6.511 14.775 -17.112 1.00 24.42 O ATOM 0 H GLU A 5 2.635 11.664 -14.398 1.00 5.12 H new ATOM 0 HA GLU A 5 5.282 12.245 -13.206 1.00 22.33 H new ATOM 0 HB2 GLU A 5 3.631 14.154 -14.922 1.00 32.31 H new ATOM 0 HB3 GLU A 5 5.221 14.459 -14.251 1.00 32.31 H new ATOM 0 HG2 GLU A 5 6.192 12.712 -15.702 1.00 71.31 H new ATOM 0 HG3 GLU A 5 4.604 12.343 -16.345 1.00 71.31 H new ATOM 71 N CYS A 6 4.019 14.379 -11.926 1.00 51.33 N ATOM 72 CA CYS A 6 3.375 15.067 -10.792 1.00 11.43 C ATOM 73 C CYS A 6 2.172 15.924 -11.233 1.00 51.50 C ATOM 74 O CYS A 6 1.787 16.867 -10.539 1.00 65.43 O ATOM 75 CB CYS A 6 4.395 15.957 -10.068 1.00 63.21 C ATOM 76 SG CYS A 6 5.817 15.047 -9.371 1.00 35.55 S ATOM 0 H CYS A 6 4.848 14.852 -12.286 1.00 51.33 H new ATOM 0 HA CYS A 6 3.005 14.294 -10.118 1.00 11.43 H new ATOM 0 HB2 CYS A 6 4.765 16.709 -10.765 1.00 63.21 H new ATOM 0 HB3 CYS A 6 3.889 16.490 -9.263 1.00 63.21 H new ATOM 81 N LEU A 7 1.569 15.587 -12.377 1.00 32.13 N ATOM 82 CA LEU A 7 0.419 16.345 -12.905 1.00 60.32 C ATOM 83 C LEU A 7 -0.923 15.734 -12.464 1.00 12.24 C ATOM 84 O LEU A 7 -1.969 16.380 -12.559 1.00 75.12 O ATOM 85 CB LEU A 7 0.468 16.413 -14.446 1.00 53.44 C ATOM 86 CG LEU A 7 -0.030 15.161 -15.208 1.00 32.14 C ATOM 87 CD1 LEU A 7 -0.081 15.432 -16.710 1.00 10.51 C ATOM 88 CD2 LEU A 7 0.850 13.947 -14.921 1.00 43.12 C ATOM 0 H LEU A 7 1.853 14.798 -12.957 1.00 32.13 H new ATOM 0 HA LEU A 7 0.489 17.352 -12.494 1.00 60.32 H new ATOM 0 HB2 LEU A 7 -0.126 17.268 -14.769 1.00 53.44 H new ATOM 0 HB3 LEU A 7 1.497 16.608 -14.746 1.00 53.44 H new ATOM 0 HG LEU A 7 -1.037 14.939 -14.855 1.00 32.14 H new ATOM 0 HD11 LEU A 7 -0.433 14.540 -17.229 1.00 10.51 H new ATOM 0 HD12 LEU A 7 -0.762 16.260 -16.907 1.00 10.51 H new ATOM 0 HD13 LEU A 7 0.916 15.689 -17.067 1.00 10.51 H new ATOM 0 HD21 LEU A 7 0.472 13.085 -15.472 1.00 43.12 H new ATOM 0 HD22 LEU A 7 1.873 14.157 -15.233 1.00 43.12 H new ATOM 0 HD23 LEU A 7 0.834 13.730 -13.853 1.00 43.12 H new ATOM 100 N THR A 8 -0.883 14.496 -11.980 1.00 2.35 N ATOM 101 CA THR A 8 -2.106 13.745 -11.647 1.00 23.11 C ATOM 102 C THR A 8 -2.700 14.153 -10.286 1.00 75.41 C ATOM 103 O THR A 8 -2.136 14.978 -9.560 1.00 41.21 O ATOM 104 CB THR A 8 -1.844 12.218 -11.647 1.00 53.12 C ATOM 105 OG1 THR A 8 -3.060 11.503 -11.374 1.00 72.22 O ATOM 106 CG2 THR A 8 -0.782 11.838 -10.615 1.00 34.05 C ATOM 0 H THR A 8 -0.018 13.984 -11.807 1.00 2.35 H new ATOM 0 HA THR A 8 -2.830 13.994 -12.423 1.00 23.11 H new ATOM 0 HB THR A 8 -1.477 11.944 -12.636 1.00 53.12 H new ATOM 0 HG1 THR A 8 -2.881 10.539 -11.379 1.00 72.22 H new ATOM 0 HG21 THR A 8 -0.620 10.760 -10.639 1.00 34.05 H new ATOM 0 HG22 THR A 8 0.152 12.350 -10.848 1.00 34.05 H new ATOM 0 HG23 THR A 8 -1.119 12.132 -9.621 1.00 34.05 H new ATOM 114 N ILE A 9 -3.844 13.564 -9.946 1.00 62.32 N ATOM 115 CA ILE A 9 -4.539 13.854 -8.689 1.00 21.11 C ATOM 116 C ILE A 9 -4.027 12.951 -7.549 1.00 13.33 C ATOM 117 O ILE A 9 -3.897 11.736 -7.720 1.00 52.54 O ATOM 118 CB ILE A 9 -6.072 13.667 -8.858 1.00 22.22 C ATOM 119 CG1 ILE A 9 -6.613 14.634 -9.927 1.00 73.11 C ATOM 120 CG2 ILE A 9 -6.803 13.862 -7.529 1.00 35.21 C ATOM 121 CD1 ILE A 9 -6.358 16.097 -9.620 1.00 2.11 C ATOM 0 H ILE A 9 -4.316 12.874 -10.530 1.00 62.32 H new ATOM 0 HA ILE A 9 -4.332 14.892 -8.428 1.00 21.11 H new ATOM 0 HB ILE A 9 -6.256 12.645 -9.189 1.00 22.22 H new ATOM 0 HG12 ILE A 9 -6.158 14.390 -10.887 1.00 73.11 H new ATOM 0 HG13 ILE A 9 -7.686 14.477 -10.034 1.00 73.11 H new ATOM 0 HG21 ILE A 9 -7.874 13.725 -7.679 1.00 35.21 H new ATOM 0 HG22 ILE A 9 -6.442 13.132 -6.805 1.00 35.21 H new ATOM 0 HG23 ILE A 9 -6.615 14.868 -7.155 1.00 35.21 H new ATOM 0 HD11 ILE A 9 -6.769 16.714 -10.420 1.00 2.11 H new ATOM 0 HD12 ILE A 9 -6.837 16.360 -8.677 1.00 2.11 H new ATOM 0 HD13 ILE A 9 -5.285 16.271 -9.543 1.00 2.11 H new ATOM 133 N PRO A 10 -3.721 13.528 -6.367 1.00 34.21 N ATOM 134 CA PRO A 10 -3.195 12.758 -5.226 1.00 4.51 C ATOM 135 C PRO A 10 -4.221 11.775 -4.625 1.00 33.40 C ATOM 136 O PRO A 10 -4.847 12.056 -3.602 1.00 33.11 O ATOM 137 CB PRO A 10 -2.812 13.846 -4.208 1.00 33.14 C ATOM 138 CG PRO A 10 -3.687 15.006 -4.551 1.00 33.25 C ATOM 139 CD PRO A 10 -3.853 14.964 -6.047 1.00 20.31 C ATOM 0 HA PRO A 10 -2.363 12.120 -5.524 1.00 4.51 H new ATOM 0 HB2 PRO A 10 -2.982 13.510 -3.185 1.00 33.14 H new ATOM 0 HB3 PRO A 10 -1.757 14.108 -4.286 1.00 33.14 H new ATOM 0 HG2 PRO A 10 -4.651 14.931 -4.048 1.00 33.25 H new ATOM 0 HG3 PRO A 10 -3.234 15.945 -4.234 1.00 33.25 H new ATOM 0 HD2 PRO A 10 -4.822 15.357 -6.355 1.00 20.31 H new ATOM 0 HD3 PRO A 10 -3.093 15.560 -6.552 1.00 20.31 H new ATOM 147 N GLU A 11 -4.408 10.630 -5.285 1.00 55.02 N ATOM 148 CA GLU A 11 -5.231 9.540 -4.735 1.00 1.53 C ATOM 149 C GLU A 11 -4.394 8.608 -3.842 1.00 73.13 C ATOM 150 O GLU A 11 -4.849 7.542 -3.432 1.00 24.04 O ATOM 151 CB GLU A 11 -5.919 8.747 -5.858 1.00 35.34 C ATOM 152 CG GLU A 11 -7.031 9.529 -6.562 1.00 30.53 C ATOM 153 CD GLU A 11 -7.823 8.693 -7.562 1.00 2.22 C ATOM 154 OE1 GLU A 11 -8.526 7.751 -7.134 1.00 12.45 O ATOM 155 OE2 GLU A 11 -7.755 8.980 -8.779 1.00 24.14 O ATOM 0 H GLU A 11 -4.003 10.430 -6.200 1.00 55.02 H new ATOM 0 HA GLU A 11 -6.006 9.991 -4.116 1.00 1.53 H new ATOM 0 HB2 GLU A 11 -5.171 8.451 -6.594 1.00 35.34 H new ATOM 0 HB3 GLU A 11 -6.337 7.830 -5.442 1.00 35.34 H new ATOM 0 HG2 GLU A 11 -7.714 9.928 -5.812 1.00 30.53 H new ATOM 0 HG3 GLU A 11 -6.593 10.382 -7.080 1.00 30.53 H new ATOM 162 N ALA A 12 -3.146 8.998 -3.594 1.00 34.45 N ATOM 163 CA ALA A 12 -2.271 8.300 -2.643 1.00 61.23 C ATOM 164 C ALA A 12 -2.117 9.120 -1.352 1.00 71.13 C ATOM 165 O ALA A 12 -2.563 10.266 -1.283 1.00 4.14 O ATOM 166 CB ALA A 12 -0.905 8.038 -3.278 1.00 50.53 C ATOM 0 H ALA A 12 -2.710 9.803 -4.043 1.00 34.45 H new ATOM 0 HA ALA A 12 -2.726 7.343 -2.388 1.00 61.23 H new ATOM 0 HB1 ALA A 12 -0.265 7.520 -2.564 1.00 50.53 H new ATOM 0 HB2 ALA A 12 -1.030 7.421 -4.168 1.00 50.53 H new ATOM 0 HB3 ALA A 12 -0.445 8.986 -3.556 1.00 50.53 H new ATOM 172 N CYS A 13 -1.491 8.540 -0.329 1.00 41.42 N ATOM 173 CA CYS A 13 -1.265 9.255 0.938 1.00 51.15 C ATOM 174 C CYS A 13 0.169 9.802 1.026 1.00 11.51 C ATOM 175 O CYS A 13 1.132 9.114 0.700 1.00 12.10 O ATOM 176 CB CYS A 13 -1.561 8.343 2.138 1.00 75.03 C ATOM 177 SG CYS A 13 -3.336 7.961 2.355 1.00 3.45 S ATOM 0 H CYS A 13 -1.132 7.585 -0.346 1.00 41.42 H new ATOM 0 HA CYS A 13 -1.951 10.101 0.964 1.00 51.15 H new ATOM 0 HB2 CYS A 13 -1.010 7.410 2.018 1.00 75.03 H new ATOM 0 HB3 CYS A 13 -1.188 8.819 3.045 1.00 75.03 H new ATOM 182 N LYS A 14 0.291 11.047 1.477 1.00 1.31 N ATOM 183 CA LYS A 14 1.581 11.745 1.560 1.00 11.11 C ATOM 184 C LYS A 14 2.411 11.288 2.775 1.00 34.43 C ATOM 185 O LYS A 14 1.930 11.312 3.906 1.00 20.24 O ATOM 186 CB LYS A 14 1.330 13.256 1.631 1.00 42.04 C ATOM 187 CG LYS A 14 2.588 14.102 1.801 1.00 42.25 C ATOM 188 CD LYS A 14 2.248 15.586 1.913 1.00 23.25 C ATOM 189 CE LYS A 14 3.478 16.441 2.193 1.00 31.33 C ATOM 190 NZ LYS A 14 3.125 17.879 2.333 1.00 10.03 N ATOM 0 H LYS A 14 -0.500 11.606 1.797 1.00 1.31 H new ATOM 0 HA LYS A 14 2.158 11.500 0.668 1.00 11.11 H new ATOM 0 HB2 LYS A 14 0.818 13.569 0.721 1.00 42.04 H new ATOM 0 HB3 LYS A 14 0.656 13.460 2.463 1.00 42.04 H new ATOM 0 HG2 LYS A 14 3.126 13.782 2.693 1.00 42.25 H new ATOM 0 HG3 LYS A 14 3.254 13.942 0.953 1.00 42.25 H new ATOM 0 HD2 LYS A 14 1.779 15.920 0.987 1.00 23.25 H new ATOM 0 HD3 LYS A 14 1.519 15.730 2.710 1.00 23.25 H new ATOM 0 HE2 LYS A 14 3.963 16.094 3.106 1.00 31.33 H new ATOM 0 HE3 LYS A 14 4.198 16.320 1.384 1.00 31.33 H new ATOM 0 HZ1 LYS A 14 3.727 18.447 1.703 1.00 10.03 H new ATOM 0 HZ2 LYS A 14 2.127 18.018 2.076 1.00 10.03 H new ATOM 0 HZ3 LYS A 14 3.274 18.179 3.318 1.00 10.03 H new ATOM 204 N GLY A 15 3.653 10.861 2.534 1.00 63.24 N ATOM 205 CA GLY A 15 4.553 10.484 3.627 1.00 43.32 C ATOM 206 C GLY A 15 4.288 9.086 4.188 1.00 72.35 C ATOM 207 O GLY A 15 5.139 8.511 4.866 1.00 63.31 O ATOM 0 H GLY A 15 4.056 10.768 1.601 1.00 63.24 H new ATOM 0 HA2 GLY A 15 5.582 10.534 3.272 1.00 43.32 H new ATOM 0 HA3 GLY A 15 4.458 11.213 4.432 1.00 43.32 H new ATOM 211 N GLU A 16 3.112 8.542 3.893 1.00 62.12 N ATOM 212 CA GLU A 16 2.697 7.223 4.393 1.00 34.12 C ATOM 213 C GLU A 16 2.435 6.262 3.222 1.00 23.21 C ATOM 214 O GLU A 16 2.244 6.701 2.089 1.00 20.04 O ATOM 215 CB GLU A 16 1.449 7.373 5.275 1.00 2.11 C ATOM 216 CG GLU A 16 1.690 8.242 6.508 1.00 15.55 C ATOM 217 CD GLU A 16 0.421 8.547 7.291 1.00 21.43 C ATOM 218 OE1 GLU A 16 -0.247 9.557 6.973 1.00 62.51 O ATOM 219 OE2 GLU A 16 0.093 7.790 8.232 1.00 22.21 O ATOM 0 H GLU A 16 2.416 8.997 3.302 1.00 62.12 H new ATOM 0 HA GLU A 16 3.500 6.800 4.997 1.00 34.12 H new ATOM 0 HB2 GLU A 16 0.643 7.807 4.683 1.00 2.11 H new ATOM 0 HB3 GLU A 16 1.115 6.385 5.593 1.00 2.11 H new ATOM 0 HG2 GLU A 16 2.401 7.739 7.164 1.00 15.55 H new ATOM 0 HG3 GLU A 16 2.151 9.180 6.198 1.00 15.55 H new ATOM 226 N MET A 17 2.408 4.954 3.493 1.00 4.33 N ATOM 227 CA MET A 17 2.347 3.955 2.413 1.00 25.42 C ATOM 228 C MET A 17 0.902 3.633 2.013 1.00 35.22 C ATOM 229 O MET A 17 -0.006 3.619 2.843 1.00 14.04 O ATOM 230 CB MET A 17 3.048 2.654 2.829 1.00 32.52 C ATOM 231 CG MET A 17 4.517 2.815 3.183 1.00 43.15 C ATOM 232 SD MET A 17 5.341 1.223 3.403 1.00 20.31 S ATOM 233 CE MET A 17 4.252 0.428 4.579 1.00 42.20 C ATOM 0 H MET A 17 2.427 4.563 4.435 1.00 4.33 H new ATOM 0 HA MET A 17 2.859 4.392 1.556 1.00 25.42 H new ATOM 0 HB2 MET A 17 2.525 2.233 3.687 1.00 32.52 H new ATOM 0 HB3 MET A 17 2.960 1.933 2.016 1.00 32.52 H new ATOM 0 HG2 MET A 17 5.020 3.377 2.396 1.00 43.15 H new ATOM 0 HG3 MET A 17 4.607 3.399 4.099 1.00 43.15 H new ATOM 0 HE1 MET A 17 4.812 -0.311 5.152 1.00 42.20 H new ATOM 0 HE2 MET A 17 3.839 1.176 5.256 1.00 42.20 H new ATOM 0 HE3 MET A 17 3.440 -0.066 4.046 1.00 42.20 H new ATOM 243 N LYS A 18 0.707 3.361 0.726 1.00 2.41 N ATOM 244 CA LYS A 18 -0.622 3.077 0.176 1.00 1.15 C ATOM 245 C LYS A 18 -0.807 1.577 -0.126 1.00 45.04 C ATOM 246 O LYS A 18 -0.100 1.003 -0.959 1.00 73.22 O ATOM 247 CB LYS A 18 -0.837 3.912 -1.099 1.00 5.12 C ATOM 248 CG LYS A 18 -2.180 3.688 -1.790 1.00 72.25 C ATOM 249 CD LYS A 18 -2.372 4.643 -2.968 1.00 5.01 C ATOM 250 CE LYS A 18 -3.642 4.340 -3.749 1.00 73.35 C ATOM 251 NZ LYS A 18 -3.896 5.344 -4.813 1.00 43.31 N ATOM 0 H LYS A 18 1.458 3.330 0.036 1.00 2.41 H new ATOM 0 HA LYS A 18 -1.367 3.350 0.924 1.00 1.15 H new ATOM 0 HB2 LYS A 18 -0.746 4.968 -0.845 1.00 5.12 H new ATOM 0 HB3 LYS A 18 -0.038 3.684 -1.805 1.00 5.12 H new ATOM 0 HG2 LYS A 18 -2.242 2.658 -2.142 1.00 72.25 H new ATOM 0 HG3 LYS A 18 -2.988 3.828 -1.072 1.00 72.25 H new ATOM 0 HD2 LYS A 18 -2.409 5.669 -2.600 1.00 5.01 H new ATOM 0 HD3 LYS A 18 -1.512 4.574 -3.634 1.00 5.01 H new ATOM 0 HE2 LYS A 18 -3.564 3.349 -4.197 1.00 73.35 H new ATOM 0 HE3 LYS A 18 -4.490 4.315 -3.065 1.00 73.35 H new ATOM 0 HZ1 LYS A 18 -4.461 4.911 -5.571 1.00 43.31 H new ATOM 0 HZ2 LYS A 18 -4.415 6.151 -4.412 1.00 43.31 H new ATOM 0 HZ3 LYS A 18 -2.990 5.674 -5.202 1.00 43.31 H new ATOM 265 N CYS A 19 -1.764 0.950 0.560 1.00 55.22 N ATOM 266 CA CYS A 19 -2.125 -0.457 0.312 1.00 43.41 C ATOM 267 C CYS A 19 -3.457 -0.550 -0.431 1.00 60.04 C ATOM 268 O CYS A 19 -4.517 -0.257 0.127 1.00 63.14 O ATOM 269 CB CYS A 19 -2.221 -1.255 1.623 1.00 44.13 C ATOM 270 SG CYS A 19 -0.620 -1.861 2.264 1.00 23.40 S ATOM 0 H CYS A 19 -2.310 1.394 1.298 1.00 55.22 H new ATOM 0 HA CYS A 19 -1.334 -0.888 -0.302 1.00 43.41 H new ATOM 0 HB2 CYS A 19 -2.687 -0.627 2.382 1.00 44.13 H new ATOM 0 HB3 CYS A 19 -2.881 -2.108 1.466 1.00 44.13 H new ATOM 275 N ILE A 20 -3.397 -0.956 -1.693 1.00 72.23 N ATOM 276 CA ILE A 20 -4.598 -1.131 -2.515 1.00 10.53 C ATOM 277 C ILE A 20 -4.571 -2.476 -3.232 1.00 3.43 C ATOM 278 O ILE A 20 -3.529 -3.108 -3.328 1.00 60.14 O ATOM 279 CB ILE A 20 -4.751 -0.009 -3.575 1.00 42.01 C ATOM 280 CG1 ILE A 20 -3.512 0.043 -4.489 1.00 74.45 C ATOM 281 CG2 ILE A 20 -4.993 1.338 -2.900 1.00 64.30 C ATOM 282 CD1 ILE A 20 -3.645 1.001 -5.656 1.00 1.13 C ATOM 0 H ILE A 20 -2.525 -1.173 -2.176 1.00 72.23 H new ATOM 0 HA ILE A 20 -5.447 -1.086 -1.833 1.00 10.53 H new ATOM 0 HB ILE A 20 -5.618 -0.234 -4.195 1.00 42.01 H new ATOM 0 HG12 ILE A 20 -2.646 0.331 -3.893 1.00 74.45 H new ATOM 0 HG13 ILE A 20 -3.316 -0.957 -4.874 1.00 74.45 H new ATOM 0 HG21 ILE A 20 -5.098 2.112 -3.660 1.00 64.30 H new ATOM 0 HG22 ILE A 20 -5.905 1.288 -2.305 1.00 64.30 H new ATOM 0 HG23 ILE A 20 -4.150 1.577 -2.252 1.00 64.30 H new ATOM 0 HD11 ILE A 20 -2.732 0.979 -6.251 1.00 1.13 H new ATOM 0 HD12 ILE A 20 -4.490 0.703 -6.277 1.00 1.13 H new ATOM 0 HD13 ILE A 20 -3.809 2.011 -5.281 1.00 1.13 H new ATOM 294 N ASN A 21 -5.719 -2.926 -3.709 1.00 34.14 N ATOM 295 CA ASN A 21 -5.785 -4.162 -4.494 1.00 64.23 C ATOM 296 C ASN A 21 -6.470 -3.923 -5.847 1.00 44.43 C ATOM 297 O ASN A 21 -7.125 -2.899 -6.049 1.00 10.25 O ATOM 298 CB ASN A 21 -6.500 -5.263 -3.700 1.00 34.51 C ATOM 299 CG ASN A 21 -7.887 -4.866 -3.227 1.00 24.23 C ATOM 300 OD1 ASN A 21 -8.584 -4.097 -3.871 1.00 42.01 O ATOM 301 ND2 ASN A 21 -8.297 -5.390 -2.091 1.00 43.11 N ATOM 0 H ASN A 21 -6.617 -2.462 -3.571 1.00 34.14 H new ATOM 0 HA ASN A 21 -4.766 -4.493 -4.696 1.00 64.23 H new ATOM 0 HB2 ASN A 21 -6.578 -6.155 -4.321 1.00 34.51 H new ATOM 0 HB3 ASN A 21 -5.892 -5.529 -2.835 1.00 34.51 H new ATOM 0 HD21 ASN A 21 -9.220 -5.157 -1.726 1.00 43.11 H new ATOM 0 HD22 ASN A 21 -7.691 -6.029 -1.576 1.00 43.11 H new ATOM 308 N HIS A 22 -6.314 -4.870 -6.769 1.00 62.25 N ATOM 309 CA HIS A 22 -6.944 -4.771 -8.092 1.00 21.44 C ATOM 310 C HIS A 22 -8.478 -4.675 -7.987 1.00 31.45 C ATOM 311 O HIS A 22 -9.146 -4.205 -8.909 1.00 63.31 O ATOM 312 CB HIS A 22 -6.538 -5.970 -8.965 1.00 74.21 C ATOM 313 CG HIS A 22 -5.158 -5.857 -9.546 1.00 12.14 C ATOM 314 ND1 HIS A 22 -4.002 -6.038 -8.814 1.00 43.33 N ATOM 315 CD2 HIS A 22 -4.751 -5.567 -10.806 1.00 42.22 C ATOM 316 CE1 HIS A 22 -2.955 -5.864 -9.595 1.00 1.15 C ATOM 317 NE2 HIS A 22 -3.376 -5.575 -10.809 1.00 62.03 N ATOM 0 H HIS A 22 -5.759 -5.714 -6.629 1.00 62.25 H new ATOM 0 HA HIS A 22 -6.590 -3.853 -8.561 1.00 21.44 H new ATOM 0 HB2 HIS A 22 -6.597 -6.879 -8.367 1.00 74.21 H new ATOM 0 HB3 HIS A 22 -7.257 -6.076 -9.778 1.00 74.21 H new ATOM 0 HD1 HIS A 22 -3.964 -6.271 -7.822 1.00 43.33 H new ATOM 0 HD2 HIS A 22 -5.390 -5.366 -11.653 1.00 42.22 H new ATOM 0 HE1 HIS A 22 -1.922 -5.945 -9.290 1.00 1.15 H new ATOM 326 N TYR A 23 -9.026 -5.117 -6.856 1.00 12.54 N ATOM 327 CA TYR A 23 -10.469 -5.029 -6.603 1.00 73.11 C ATOM 328 C TYR A 23 -10.920 -3.579 -6.323 1.00 54.21 C ATOM 329 O TYR A 23 -12.080 -3.226 -6.551 1.00 22.12 O ATOM 330 CB TYR A 23 -10.854 -5.945 -5.433 1.00 64.15 C ATOM 331 CG TYR A 23 -12.329 -5.902 -5.094 1.00 3.00 C ATOM 332 CD1 TYR A 23 -13.274 -6.473 -5.941 1.00 31.11 C ATOM 333 CD2 TYR A 23 -12.777 -5.274 -3.937 1.00 13.41 C ATOM 334 CE1 TYR A 23 -14.621 -6.416 -5.646 1.00 44.55 C ATOM 335 CE2 TYR A 23 -14.122 -5.220 -3.634 1.00 62.25 C ATOM 336 CZ TYR A 23 -15.039 -5.789 -4.491 1.00 53.22 C ATOM 337 OH TYR A 23 -16.381 -5.718 -4.194 1.00 72.23 O ATOM 0 H TYR A 23 -8.493 -5.541 -6.097 1.00 12.54 H new ATOM 0 HA TYR A 23 -10.984 -5.359 -7.505 1.00 73.11 H new ATOM 0 HB2 TYR A 23 -10.575 -6.970 -5.677 1.00 64.15 H new ATOM 0 HB3 TYR A 23 -10.278 -5.659 -4.553 1.00 64.15 H new ATOM 0 HD1 TYR A 23 -12.948 -6.969 -6.844 1.00 31.11 H new ATOM 0 HD2 TYR A 23 -12.062 -4.822 -3.266 1.00 13.41 H new ATOM 0 HE1 TYR A 23 -15.343 -6.860 -6.315 1.00 44.55 H new ATOM 0 HE2 TYR A 23 -14.455 -4.734 -2.729 1.00 62.25 H new ATOM 0 HH TYR A 23 -16.503 -5.245 -3.345 1.00 72.23 H new ATOM 347 N GLY A 24 -10.007 -2.742 -5.824 1.00 62.22 N ATOM 348 CA GLY A 24 -10.328 -1.332 -5.583 1.00 51.42 C ATOM 349 C GLY A 24 -10.286 -0.912 -4.109 1.00 3.11 C ATOM 350 O GLY A 24 -10.560 0.245 -3.785 1.00 54.41 O ATOM 0 H GLY A 24 -9.053 -3.010 -5.582 1.00 62.22 H new ATOM 0 HA2 GLY A 24 -9.628 -0.712 -6.144 1.00 51.42 H new ATOM 0 HA3 GLY A 24 -11.323 -1.127 -5.978 1.00 51.42 H new ATOM 354 N GLY A 25 -9.953 -1.841 -3.215 1.00 25.25 N ATOM 355 CA GLY A 25 -9.840 -1.515 -1.793 1.00 30.10 C ATOM 356 C GLY A 25 -8.699 -0.540 -1.491 1.00 50.33 C ATOM 357 O GLY A 25 -7.582 -0.724 -1.967 1.00 13.31 O ATOM 0 H GLY A 25 -9.758 -2.815 -3.445 1.00 25.25 H new ATOM 0 HA2 GLY A 25 -10.780 -1.083 -1.449 1.00 30.10 H new ATOM 0 HA3 GLY A 25 -9.685 -2.433 -1.227 1.00 30.10 H new ATOM 361 N TYR A 26 -8.981 0.492 -0.689 1.00 43.40 N ATOM 362 CA TYR A 26 -7.992 1.545 -0.385 1.00 24.11 C ATOM 363 C TYR A 26 -7.626 1.593 1.111 1.00 41.24 C ATOM 364 O TYR A 26 -8.501 1.718 1.972 1.00 3.43 O ATOM 365 CB TYR A 26 -8.543 2.913 -0.822 1.00 1.01 C ATOM 366 CG TYR A 26 -7.590 4.082 -0.587 1.00 54.04 C ATOM 367 CD1 TYR A 26 -7.577 4.776 0.623 1.00 10.30 C ATOM 368 CD2 TYR A 26 -6.712 4.494 -1.581 1.00 61.21 C ATOM 369 CE1 TYR A 26 -6.713 5.837 0.831 1.00 41.12 C ATOM 370 CE2 TYR A 26 -5.848 5.554 -1.376 1.00 64.23 C ATOM 371 CZ TYR A 26 -5.853 6.223 -0.173 1.00 72.11 C ATOM 372 OH TYR A 26 -4.990 7.281 0.028 1.00 50.35 O ATOM 0 H TYR A 26 -9.885 0.625 -0.236 1.00 43.40 H new ATOM 0 HA TYR A 26 -7.083 1.307 -0.938 1.00 24.11 H new ATOM 0 HB2 TYR A 26 -8.790 2.869 -1.883 1.00 1.01 H new ATOM 0 HB3 TYR A 26 -9.472 3.105 -0.286 1.00 1.01 H new ATOM 0 HD1 TYR A 26 -8.253 4.480 1.411 1.00 10.30 H new ATOM 0 HD2 TYR A 26 -6.704 3.978 -2.530 1.00 61.21 H new ATOM 0 HE1 TYR A 26 -6.713 6.360 1.776 1.00 41.12 H new ATOM 0 HE2 TYR A 26 -5.169 5.857 -2.160 1.00 64.23 H new ATOM 0 HH TYR A 26 -4.642 7.250 0.944 1.00 50.35 H new ATOM 382 N LEU A 27 -6.326 1.503 1.406 1.00 74.55 N ATOM 383 CA LEU A 27 -5.805 1.669 2.778 1.00 1.31 C ATOM 384 C LEU A 27 -4.474 2.451 2.770 1.00 45.15 C ATOM 385 O LEU A 27 -3.742 2.433 1.780 1.00 5.41 O ATOM 386 CB LEU A 27 -5.593 0.301 3.453 1.00 31.33 C ATOM 387 CG LEU A 27 -6.869 -0.499 3.765 1.00 71.33 C ATOM 388 CD1 LEU A 27 -6.519 -1.864 4.351 1.00 65.22 C ATOM 389 CD2 LEU A 27 -7.776 0.283 4.717 1.00 74.20 C ATOM 0 H LEU A 27 -5.604 1.315 0.710 1.00 74.55 H new ATOM 0 HA LEU A 27 -6.545 2.234 3.345 1.00 1.31 H new ATOM 0 HB2 LEU A 27 -4.956 -0.305 2.809 1.00 31.33 H new ATOM 0 HB3 LEU A 27 -5.049 0.458 4.384 1.00 31.33 H new ATOM 0 HG LEU A 27 -7.410 -0.658 2.832 1.00 71.33 H new ATOM 0 HD11 LEU A 27 -7.435 -2.414 4.565 1.00 65.22 H new ATOM 0 HD12 LEU A 27 -5.918 -2.424 3.635 1.00 65.22 H new ATOM 0 HD13 LEU A 27 -5.953 -1.730 5.273 1.00 65.22 H new ATOM 0 HD21 LEU A 27 -8.673 -0.300 4.925 1.00 74.20 H new ATOM 0 HD22 LEU A 27 -7.245 0.477 5.649 1.00 74.20 H new ATOM 0 HD23 LEU A 27 -8.057 1.230 4.256 1.00 74.20 H new ATOM 401 N CYS A 28 -4.164 3.133 3.877 1.00 54.54 N ATOM 402 CA CYS A 28 -2.877 3.843 4.028 1.00 21.01 C ATOM 403 C CYS A 28 -2.210 3.511 5.371 1.00 3.40 C ATOM 404 O CYS A 28 -2.746 3.822 6.435 1.00 33.12 O ATOM 405 CB CYS A 28 -3.061 5.362 3.904 1.00 50.52 C ATOM 406 SG CYS A 28 -3.434 5.937 2.213 1.00 44.22 S ATOM 0 H CYS A 28 -4.782 3.212 4.685 1.00 54.54 H new ATOM 0 HA CYS A 28 -2.228 3.502 3.222 1.00 21.01 H new ATOM 0 HB2 CYS A 28 -3.868 5.674 4.568 1.00 50.52 H new ATOM 0 HB3 CYS A 28 -2.153 5.856 4.251 1.00 50.52 H new ATOM 411 N LEU A 29 -1.029 2.898 5.307 1.00 2.10 N ATOM 412 CA LEU A 29 -0.311 2.441 6.504 1.00 44.14 C ATOM 413 C LEU A 29 0.668 3.502 7.032 1.00 55.45 C ATOM 414 O LEU A 29 1.239 4.273 6.254 1.00 71.34 O ATOM 415 CB LEU A 29 0.465 1.153 6.192 1.00 61.23 C ATOM 416 CG LEU A 29 -0.382 -0.039 5.723 1.00 72.04 C ATOM 417 CD1 LEU A 29 0.507 -1.251 5.459 1.00 25.21 C ATOM 418 CD2 LEU A 29 -1.466 -0.374 6.747 1.00 64.43 C ATOM 0 H LEU A 29 -0.542 2.703 4.432 1.00 2.10 H new ATOM 0 HA LEU A 29 -1.058 2.255 7.276 1.00 44.14 H new ATOM 0 HB2 LEU A 29 1.205 1.374 5.423 1.00 61.23 H new ATOM 0 HB3 LEU A 29 1.013 0.856 7.086 1.00 61.23 H new ATOM 0 HG LEU A 29 -0.875 0.236 4.791 1.00 72.04 H new ATOM 0 HD11 LEU A 29 -0.108 -2.088 5.127 1.00 25.21 H new ATOM 0 HD12 LEU A 29 1.235 -1.007 4.686 1.00 25.21 H new ATOM 0 HD13 LEU A 29 1.030 -1.525 6.375 1.00 25.21 H new ATOM 0 HD21 LEU A 29 -2.052 -1.221 6.392 1.00 64.43 H new ATOM 0 HD22 LEU A 29 -1.001 -0.628 7.699 1.00 64.43 H new ATOM 0 HD23 LEU A 29 -2.119 0.488 6.881 1.00 64.43 H new ATOM 430 N PRO A 30 0.893 3.538 8.365 1.00 25.22 N ATOM 431 CA PRO A 30 1.843 4.477 8.993 1.00 63.05 C ATOM 432 C PRO A 30 3.292 4.268 8.513 1.00 41.32 C ATOM 433 O PRO A 30 3.709 3.144 8.218 1.00 1.24 O ATOM 434 CB PRO A 30 1.719 4.168 10.496 1.00 22.23 C ATOM 435 CG PRO A 30 1.147 2.790 10.560 1.00 31.11 C ATOM 436 CD PRO A 30 0.238 2.675 9.368 1.00 21.41 C ATOM 0 HA PRO A 30 1.613 5.512 8.738 1.00 63.05 H new ATOM 0 HB2 PRO A 30 2.689 4.216 10.990 1.00 22.23 H new ATOM 0 HB3 PRO A 30 1.071 4.888 10.995 1.00 22.23 H new ATOM 0 HG2 PRO A 30 1.934 2.037 10.527 1.00 31.11 H new ATOM 0 HG3 PRO A 30 0.597 2.636 11.489 1.00 31.11 H new ATOM 0 HD2 PRO A 30 0.155 1.645 9.022 1.00 21.41 H new ATOM 0 HD3 PRO A 30 -0.772 3.016 9.596 1.00 21.41 H new ATOM 444 N ARG A 31 4.065 5.354 8.464 1.00 54.24 N ATOM 445 CA ARG A 31 5.446 5.307 7.956 1.00 21.02 C ATOM 446 C ARG A 31 6.387 4.535 8.906 1.00 64.30 C ATOM 447 O ARG A 31 7.540 4.262 8.570 1.00 54.11 O ATOM 448 CB ARG A 31 5.966 6.734 7.732 1.00 24.45 C ATOM 449 CG ARG A 31 7.290 6.803 6.969 1.00 34.33 C ATOM 450 CD ARG A 31 7.697 8.243 6.668 1.00 52.34 C ATOM 451 NE ARG A 31 8.858 8.309 5.781 1.00 31.24 N ATOM 452 CZ ARG A 31 8.809 8.692 4.534 1.00 34.51 C ATOM 453 NH1 ARG A 31 7.672 8.976 3.981 1.00 4.31 N ATOM 454 NH2 ARG A 31 9.894 8.766 3.834 1.00 13.23 N ATOM 0 H ARG A 31 3.762 6.279 8.769 1.00 54.24 H new ATOM 0 HA ARG A 31 5.434 4.770 7.008 1.00 21.02 H new ATOM 0 HB2 ARG A 31 5.214 7.302 7.185 1.00 24.45 H new ATOM 0 HB3 ARG A 31 6.091 7.220 8.700 1.00 24.45 H new ATOM 0 HG2 ARG A 31 8.072 6.319 7.554 1.00 34.33 H new ATOM 0 HG3 ARG A 31 7.201 6.248 6.035 1.00 34.33 H new ATOM 0 HD2 ARG A 31 6.859 8.768 6.209 1.00 52.34 H new ATOM 0 HD3 ARG A 31 7.924 8.759 7.601 1.00 52.34 H new ATOM 0 HE ARG A 31 9.765 8.038 6.161 1.00 31.24 H new ATOM 0 HH11 ARG A 31 6.810 8.901 4.520 1.00 4.31 H new ATOM 0 HH12 ARG A 31 7.639 9.275 3.006 1.00 4.31 H new ATOM 0 HH21 ARG A 31 10.791 8.525 4.256 1.00 13.23 H new ATOM 0 HH22 ARG A 31 9.853 9.066 2.860 1.00 13.23 H new ATOM 468 N SER A 32 5.890 4.191 10.093 1.00 71.12 N ATOM 469 CA SER A 32 6.647 3.362 11.047 1.00 74.10 C ATOM 470 C SER A 32 6.761 1.904 10.572 1.00 50.40 C ATOM 471 O SER A 32 7.481 1.099 11.168 1.00 2.25 O ATOM 472 CB SER A 32 6.002 3.411 12.438 1.00 12.15 C ATOM 473 OG SER A 32 4.646 2.986 12.402 1.00 13.21 O ATOM 0 H SER A 32 4.966 4.471 10.423 1.00 71.12 H new ATOM 0 HA SER A 32 7.654 3.776 11.105 1.00 74.10 H new ATOM 0 HB2 SER A 32 6.565 2.777 13.123 1.00 12.15 H new ATOM 0 HB3 SER A 32 6.055 4.427 12.829 1.00 12.15 H new ATOM 0 HG SER A 32 4.266 3.028 13.304 1.00 13.21 H new ATOM 479 N ALA A 33 6.036 1.566 9.505 1.00 44.20 N ATOM 480 CA ALA A 33 6.118 0.237 8.886 1.00 14.22 C ATOM 481 C ALA A 33 7.273 0.179 7.871 1.00 2.42 C ATOM 482 O ALA A 33 7.685 1.205 7.327 1.00 64.44 O ATOM 483 CB ALA A 33 4.794 -0.110 8.212 1.00 10.04 C ATOM 0 H ALA A 33 5.380 2.198 9.046 1.00 44.20 H new ATOM 0 HA ALA A 33 6.317 -0.498 9.666 1.00 14.22 H new ATOM 0 HB1 ALA A 33 4.866 -1.097 7.756 1.00 10.04 H new ATOM 0 HB2 ALA A 33 3.997 -0.110 8.955 1.00 10.04 H new ATOM 0 HB3 ALA A 33 4.573 0.630 7.443 1.00 10.04 H new ATOM 489 N ALA A 34 7.789 -1.021 7.608 1.00 34.21 N ATOM 490 CA ALA A 34 8.971 -1.175 6.749 1.00 44.33 C ATOM 491 C ALA A 34 8.597 -1.197 5.259 1.00 73.44 C ATOM 492 O ALA A 34 7.838 -2.053 4.808 1.00 21.34 O ATOM 493 CB ALA A 34 9.730 -2.446 7.123 1.00 73.44 C ATOM 0 H ALA A 34 7.414 -1.897 7.972 1.00 34.21 H new ATOM 0 HA ALA A 34 9.613 -0.310 6.913 1.00 44.33 H new ATOM 0 HB1 ALA A 34 10.604 -2.550 6.480 1.00 73.44 H new ATOM 0 HB2 ALA A 34 10.050 -2.386 8.163 1.00 73.44 H new ATOM 0 HB3 ALA A 34 9.079 -3.310 6.993 1.00 73.44 H new ATOM 499 N VAL A 35 9.147 -0.245 4.504 1.00 35.32 N ATOM 500 CA VAL A 35 8.861 -0.111 3.067 1.00 1.14 C ATOM 501 C VAL A 35 9.701 -1.081 2.219 1.00 2.30 C ATOM 502 O VAL A 35 9.401 -1.328 1.049 1.00 34.15 O ATOM 503 CB VAL A 35 9.134 1.337 2.580 1.00 61.53 C ATOM 504 CG1 VAL A 35 8.349 2.351 3.411 1.00 53.23 C ATOM 505 CG2 VAL A 35 10.631 1.652 2.615 1.00 70.41 C ATOM 0 H VAL A 35 9.799 0.452 4.864 1.00 35.32 H new ATOM 0 HA VAL A 35 7.806 -0.354 2.939 1.00 1.14 H new ATOM 0 HB VAL A 35 8.795 1.412 1.547 1.00 61.53 H new ATOM 0 HG11 VAL A 35 8.558 3.358 3.049 1.00 53.23 H new ATOM 0 HG12 VAL A 35 7.282 2.147 3.321 1.00 53.23 H new ATOM 0 HG13 VAL A 35 8.646 2.272 4.457 1.00 53.23 H new ATOM 0 HG21 VAL A 35 10.796 2.672 2.269 1.00 70.41 H new ATOM 0 HG22 VAL A 35 11.000 1.550 3.635 1.00 70.41 H new ATOM 0 HG23 VAL A 35 11.164 0.958 1.965 1.00 70.41 H new ATOM 515 N ILE A 36 10.746 -1.632 2.824 1.00 40.44 N ATOM 516 CA ILE A 36 11.716 -2.467 2.104 1.00 70.55 C ATOM 517 C ILE A 36 11.296 -3.943 2.024 1.00 4.23 C ATOM 518 O ILE A 36 10.381 -4.385 2.718 1.00 31.43 O ATOM 519 CB ILE A 36 13.138 -2.351 2.730 1.00 44.22 C ATOM 520 CG1 ILE A 36 13.110 -2.485 4.274 1.00 53.43 C ATOM 521 CG2 ILE A 36 13.784 -1.029 2.326 1.00 70.43 C ATOM 522 CD1 ILE A 36 12.815 -3.882 4.792 1.00 35.23 C ATOM 0 H ILE A 36 10.949 -1.518 3.817 1.00 40.44 H new ATOM 0 HA ILE A 36 11.742 -2.082 1.085 1.00 70.55 H new ATOM 0 HB ILE A 36 13.733 -3.178 2.344 1.00 44.22 H new ATOM 0 HG12 ILE A 36 14.074 -2.163 4.669 1.00 53.43 H new ATOM 0 HG13 ILE A 36 12.359 -1.801 4.669 1.00 53.43 H new ATOM 0 HG21 ILE A 36 14.777 -0.959 2.769 1.00 70.43 H new ATOM 0 HG22 ILE A 36 13.867 -0.981 1.240 1.00 70.43 H new ATOM 0 HG23 ILE A 36 13.170 -0.201 2.680 1.00 70.43 H new ATOM 0 HD11 ILE A 36 12.817 -3.874 5.882 1.00 35.23 H new ATOM 0 HD12 ILE A 36 11.837 -4.204 4.433 1.00 35.23 H new ATOM 0 HD13 ILE A 36 13.579 -4.572 4.433 1.00 35.23 H new ATOM 534 N ASN A 37 11.988 -4.693 1.169 1.00 52.33 N ATOM 535 CA ASN A 37 11.731 -6.124 0.977 1.00 34.11 C ATOM 536 C ASN A 37 11.788 -6.908 2.305 1.00 21.41 C ATOM 537 O ASN A 37 12.817 -6.938 2.986 1.00 2.12 O ATOM 538 CB ASN A 37 12.747 -6.687 -0.028 1.00 1.33 C ATOM 539 CG ASN A 37 14.180 -6.322 0.332 1.00 12.55 C ATOM 540 OD1 ASN A 37 14.665 -5.246 -0.007 1.00 45.22 O ATOM 541 ND2 ASN A 37 14.874 -7.214 1.010 1.00 31.04 N ATOM 0 H ASN A 37 12.743 -4.329 0.588 1.00 52.33 H new ATOM 0 HA ASN A 37 10.720 -6.241 0.587 1.00 34.11 H new ATOM 0 HB2 ASN A 37 12.650 -7.772 -0.069 1.00 1.33 H new ATOM 0 HB3 ASN A 37 12.517 -6.308 -1.024 1.00 1.33 H new ATOM 0 HD21 ASN A 37 15.842 -7.019 1.267 1.00 31.04 H new ATOM 0 HD22 ASN A 37 14.443 -8.099 1.277 1.00 31.04 H new ATOM 548 N ASP A 38 10.677 -7.543 2.666 1.00 63.24 N ATOM 549 CA ASP A 38 10.594 -8.290 3.922 1.00 1.10 C ATOM 550 C ASP A 38 9.637 -9.489 3.808 1.00 31.25 C ATOM 551 O ASP A 38 8.628 -9.434 3.104 1.00 0.21 O ATOM 552 CB ASP A 38 10.139 -7.357 5.050 1.00 63.43 C ATOM 553 CG ASP A 38 10.027 -8.078 6.380 1.00 25.45 C ATOM 554 OD1 ASP A 38 11.078 -8.391 6.979 1.00 42.33 O ATOM 555 OD2 ASP A 38 8.891 -8.348 6.823 1.00 33.13 O ATOM 0 H ASP A 38 9.822 -7.557 2.110 1.00 63.24 H new ATOM 0 HA ASP A 38 11.586 -8.681 4.148 1.00 1.10 H new ATOM 0 HB2 ASP A 38 10.845 -6.532 5.144 1.00 63.43 H new ATOM 0 HB3 ASP A 38 9.173 -6.922 4.792 1.00 63.43 H new ATOM 560 N LEU A 39 9.971 -10.573 4.508 1.00 53.34 N ATOM 561 CA LEU A 39 9.128 -11.775 4.553 1.00 53.01 C ATOM 562 C LEU A 39 9.372 -12.567 5.844 1.00 55.41 C ATOM 563 O LEU A 39 10.393 -12.387 6.509 1.00 35.52 O ATOM 564 CB LEU A 39 9.364 -12.651 3.301 1.00 15.25 C ATOM 565 CG LEU A 39 10.834 -12.988 2.952 1.00 61.23 C ATOM 566 CD1 LEU A 39 11.425 -14.023 3.913 1.00 11.43 C ATOM 567 CD2 LEU A 39 10.942 -13.475 1.507 1.00 44.35 C ATOM 0 H LEU A 39 10.827 -10.646 5.058 1.00 53.34 H new ATOM 0 HA LEU A 39 8.084 -11.463 4.552 1.00 53.01 H new ATOM 0 HB2 LEU A 39 8.823 -13.588 3.435 1.00 15.25 H new ATOM 0 HB3 LEU A 39 8.919 -12.146 2.444 1.00 15.25 H new ATOM 0 HG LEU A 39 11.415 -12.072 3.061 1.00 61.23 H new ATOM 0 HD11 LEU A 39 12.458 -14.231 3.633 1.00 11.43 H new ATOM 0 HD12 LEU A 39 11.396 -13.633 4.930 1.00 11.43 H new ATOM 0 HD13 LEU A 39 10.842 -14.943 3.861 1.00 11.43 H new ATOM 0 HD21 LEU A 39 11.982 -13.708 1.278 1.00 44.35 H new ATOM 0 HD22 LEU A 39 10.333 -14.370 1.378 1.00 44.35 H new ATOM 0 HD23 LEU A 39 10.588 -12.695 0.833 1.00 44.35 H new ATOM 579 N HIS A 40 8.432 -13.437 6.206 1.00 34.24 N ATOM 580 CA HIS A 40 8.550 -14.228 7.437 1.00 41.35 C ATOM 581 C HIS A 40 8.093 -15.680 7.237 1.00 15.22 C ATOM 582 O HIS A 40 7.725 -16.092 6.134 1.00 55.25 O ATOM 583 CB HIS A 40 7.752 -13.575 8.571 1.00 44.33 C ATOM 584 CG HIS A 40 8.326 -12.273 9.039 1.00 31.52 C ATOM 585 ND1 HIS A 40 7.762 -11.050 8.744 1.00 63.35 N ATOM 586 CD2 HIS A 40 9.422 -12.002 9.790 1.00 41.41 C ATOM 587 CE1 HIS A 40 8.478 -10.091 9.293 1.00 0.24 C ATOM 588 NE2 HIS A 40 9.489 -10.640 9.931 1.00 20.51 N ATOM 0 H HIS A 40 7.583 -13.614 5.670 1.00 34.24 H new ATOM 0 HA HIS A 40 9.606 -14.250 7.706 1.00 41.35 H new ATOM 0 HB2 HIS A 40 6.728 -13.411 8.235 1.00 44.33 H new ATOM 0 HB3 HIS A 40 7.704 -14.265 9.414 1.00 44.33 H new ATOM 0 HD2 HIS A 40 10.113 -12.724 10.200 1.00 41.41 H new ATOM 0 HE1 HIS A 40 8.270 -9.033 9.230 1.00 0.24 H new ATOM 0 HE2 HIS A 40 10.208 -10.133 10.448 1.00 20.51 H new ATOM 597 N GLY A 41 8.121 -16.443 8.325 1.00 3.35 N ATOM 598 CA GLY A 41 7.793 -17.864 8.285 1.00 73.51 C ATOM 599 C GLY A 41 8.693 -18.670 9.214 1.00 64.12 C ATOM 600 O GLY A 41 9.249 -18.123 10.171 1.00 54.20 O ATOM 0 H GLY A 41 8.369 -16.098 9.252 1.00 3.35 H new ATOM 0 HA2 GLY A 41 6.751 -18.006 8.572 1.00 73.51 H new ATOM 0 HA3 GLY A 41 7.896 -18.234 7.265 1.00 73.51 H new ATOM 604 N GLU A 42 8.846 -19.964 8.949 1.00 45.45 N ATOM 605 CA GLU A 42 9.755 -20.800 9.743 1.00 21.54 C ATOM 606 C GLU A 42 10.299 -21.973 8.916 1.00 62.33 C ATOM 607 O GLU A 42 9.536 -22.737 8.319 1.00 63.11 O ATOM 608 CB GLU A 42 9.056 -21.320 11.008 1.00 10.41 C ATOM 609 CG GLU A 42 10.002 -22.014 11.985 1.00 73.41 C ATOM 610 CD GLU A 42 11.164 -21.119 12.396 1.00 73.01 C ATOM 611 OE1 GLU A 42 10.969 -20.245 13.267 1.00 54.23 O ATOM 612 OE2 GLU A 42 12.275 -21.278 11.841 1.00 40.33 O ATOM 0 H GLU A 42 8.360 -20.457 8.200 1.00 45.45 H new ATOM 0 HA GLU A 42 10.597 -20.176 10.043 1.00 21.54 H new ATOM 0 HB2 GLU A 42 8.571 -20.486 11.515 1.00 10.41 H new ATOM 0 HB3 GLU A 42 8.270 -22.017 10.719 1.00 10.41 H new ATOM 0 HG2 GLU A 42 9.447 -22.316 12.873 1.00 73.41 H new ATOM 0 HG3 GLU A 42 10.391 -22.924 11.527 1.00 73.41 H new ATOM 619 N GLY A 43 11.620 -22.122 8.901 1.00 14.10 N ATOM 620 CA GLY A 43 12.253 -23.150 8.087 1.00 64.45 C ATOM 621 C GLY A 43 12.477 -22.697 6.644 1.00 10.23 C ATOM 622 O GLY A 43 12.942 -21.579 6.409 1.00 45.14 O ATOM 0 H GLY A 43 12.268 -21.547 9.440 1.00 14.10 H new ATOM 0 HA2 GLY A 43 13.210 -23.423 8.532 1.00 64.45 H new ATOM 0 HA3 GLY A 43 11.632 -24.046 8.091 1.00 64.45 H new ATOM 626 N PRO A 44 12.159 -23.546 5.648 1.00 22.01 N ATOM 627 CA PRO A 44 12.325 -23.203 4.229 1.00 4.14 C ATOM 628 C PRO A 44 11.147 -22.388 3.649 1.00 3.33 C ATOM 629 O PRO A 44 10.005 -22.855 3.621 1.00 64.33 O ATOM 630 CB PRO A 44 12.410 -24.581 3.566 1.00 0.34 C ATOM 631 CG PRO A 44 11.555 -25.465 4.416 1.00 31.41 C ATOM 632 CD PRO A 44 11.627 -24.915 5.823 1.00 14.42 C ATOM 0 HA PRO A 44 13.191 -22.563 4.062 1.00 4.14 H new ATOM 0 HB2 PRO A 44 12.048 -24.549 2.538 1.00 0.34 H new ATOM 0 HB3 PRO A 44 13.438 -24.940 3.530 1.00 0.34 H new ATOM 0 HG2 PRO A 44 10.526 -25.472 4.055 1.00 31.41 H new ATOM 0 HG3 PRO A 44 11.911 -26.495 4.384 1.00 31.41 H new ATOM 0 HD2 PRO A 44 10.646 -24.904 6.297 1.00 14.42 H new ATOM 0 HD3 PRO A 44 12.279 -25.519 6.454 1.00 14.42 H new ATOM 640 N PRO A 45 11.408 -21.149 3.186 1.00 72.51 N ATOM 641 CA PRO A 45 10.404 -20.319 2.497 1.00 50.55 C ATOM 642 C PRO A 45 10.192 -20.758 1.032 1.00 15.10 C ATOM 643 O PRO A 45 10.964 -21.566 0.505 1.00 44.42 O ATOM 644 CB PRO A 45 11.011 -18.895 2.558 1.00 3.12 C ATOM 645 CG PRO A 45 12.237 -19.008 3.413 1.00 41.53 C ATOM 646 CD PRO A 45 12.683 -20.438 3.308 1.00 13.04 C ATOM 0 HA PRO A 45 9.421 -20.394 2.961 1.00 50.55 H new ATOM 0 HB2 PRO A 45 11.262 -18.534 1.561 1.00 3.12 H new ATOM 0 HB3 PRO A 45 10.301 -18.186 2.984 1.00 3.12 H new ATOM 0 HG2 PRO A 45 13.017 -18.329 3.068 1.00 41.53 H new ATOM 0 HG3 PRO A 45 12.018 -18.742 4.447 1.00 41.53 H new ATOM 0 HD2 PRO A 45 13.326 -20.602 2.443 1.00 13.04 H new ATOM 0 HD3 PRO A 45 13.244 -20.755 4.187 1.00 13.04 H new ATOM 654 N PRO A 46 9.141 -20.248 0.353 1.00 0.44 N ATOM 655 CA PRO A 46 8.892 -20.559 -1.071 1.00 45.04 C ATOM 656 C PRO A 46 10.012 -20.046 -2.003 1.00 74.00 C ATOM 657 O PRO A 46 10.665 -19.041 -1.712 1.00 14.12 O ATOM 658 CB PRO A 46 7.562 -19.837 -1.368 1.00 14.22 C ATOM 659 CG PRO A 46 7.467 -18.773 -0.326 1.00 71.52 C ATOM 660 CD PRO A 46 8.104 -19.353 0.906 1.00 72.21 C ATOM 0 HA PRO A 46 8.859 -21.634 -1.249 1.00 45.04 H new ATOM 0 HB2 PRO A 46 7.559 -19.410 -2.371 1.00 14.22 H new ATOM 0 HB3 PRO A 46 6.717 -20.524 -1.311 1.00 14.22 H new ATOM 0 HG2 PRO A 46 7.982 -17.867 -0.644 1.00 71.52 H new ATOM 0 HG3 PRO A 46 6.429 -18.500 -0.138 1.00 71.52 H new ATOM 0 HD2 PRO A 46 8.535 -18.579 1.540 1.00 72.21 H new ATOM 0 HD3 PRO A 46 7.383 -19.898 1.515 1.00 72.21 H new ATOM 668 N PRO A 47 10.240 -20.722 -3.149 1.00 33.04 N ATOM 669 CA PRO A 47 11.304 -20.348 -4.099 1.00 54.44 C ATOM 670 C PRO A 47 10.881 -19.237 -5.077 1.00 71.12 C ATOM 671 O PRO A 47 11.516 -19.027 -6.115 1.00 44.15 O ATOM 672 CB PRO A 47 11.546 -21.662 -4.844 1.00 22.54 C ATOM 673 CG PRO A 47 10.201 -22.309 -4.889 1.00 55.32 C ATOM 674 CD PRO A 47 9.492 -21.909 -3.612 1.00 70.42 C ATOM 0 HA PRO A 47 12.182 -19.939 -3.598 1.00 54.44 H new ATOM 0 HB2 PRO A 47 11.937 -21.486 -5.846 1.00 22.54 H new ATOM 0 HB3 PRO A 47 12.272 -22.287 -4.324 1.00 22.54 H new ATOM 0 HG2 PRO A 47 9.641 -21.980 -5.764 1.00 55.32 H new ATOM 0 HG3 PRO A 47 10.293 -23.393 -4.959 1.00 55.32 H new ATOM 0 HD2 PRO A 47 8.443 -21.675 -3.794 1.00 70.42 H new ATOM 0 HD3 PRO A 47 9.516 -22.710 -2.873 1.00 70.42 H new ATOM 682 N VAL A 48 9.810 -18.525 -4.738 1.00 12.34 N ATOM 683 CA VAL A 48 9.272 -17.463 -5.594 1.00 65.43 C ATOM 684 C VAL A 48 8.946 -16.191 -4.786 1.00 53.51 C ATOM 685 O VAL A 48 8.197 -16.238 -3.808 1.00 33.42 O ATOM 686 CB VAL A 48 7.997 -17.939 -6.343 1.00 55.34 C ATOM 687 CG1 VAL A 48 8.328 -19.063 -7.323 1.00 2.33 C ATOM 688 CG2 VAL A 48 6.915 -18.390 -5.360 1.00 30.24 C ATOM 0 H VAL A 48 9.292 -18.663 -3.870 1.00 12.34 H new ATOM 0 HA VAL A 48 10.047 -17.224 -6.323 1.00 65.43 H new ATOM 0 HB VAL A 48 7.610 -17.091 -6.909 1.00 55.34 H new ATOM 0 HG11 VAL A 48 7.419 -19.379 -7.835 1.00 2.33 H new ATOM 0 HG12 VAL A 48 9.052 -18.706 -8.056 1.00 2.33 H new ATOM 0 HG13 VAL A 48 8.750 -19.908 -6.779 1.00 2.33 H new ATOM 0 HG21 VAL A 48 6.035 -18.718 -5.913 1.00 30.24 H new ATOM 0 HG22 VAL A 48 7.293 -19.216 -4.757 1.00 30.24 H new ATOM 0 HG23 VAL A 48 6.646 -17.558 -4.709 1.00 30.24 H new ATOM 698 N PRO A 49 9.528 -15.037 -5.163 1.00 0.52 N ATOM 699 CA PRO A 49 9.205 -13.752 -4.525 1.00 60.12 C ATOM 700 C PRO A 49 7.878 -13.156 -5.042 1.00 61.43 C ATOM 701 O PRO A 49 7.697 -12.978 -6.251 1.00 30.52 O ATOM 702 CB PRO A 49 10.399 -12.871 -4.915 1.00 31.31 C ATOM 703 CG PRO A 49 10.856 -13.412 -6.231 1.00 35.42 C ATOM 704 CD PRO A 49 10.562 -14.895 -6.209 1.00 55.41 C ATOM 0 HA PRO A 49 9.059 -13.843 -3.449 1.00 60.12 H new ATOM 0 HB2 PRO A 49 10.108 -11.824 -4.997 1.00 31.31 H new ATOM 0 HB3 PRO A 49 11.191 -12.924 -4.168 1.00 31.31 H new ATOM 0 HG2 PRO A 49 10.333 -12.925 -7.054 1.00 35.42 H new ATOM 0 HG3 PRO A 49 11.921 -13.229 -6.377 1.00 35.42 H new ATOM 0 HD2 PRO A 49 10.202 -15.245 -7.176 1.00 55.41 H new ATOM 0 HD3 PRO A 49 11.453 -15.476 -5.971 1.00 55.41 H new ATOM 712 N PRO A 50 6.920 -12.855 -4.139 1.00 52.13 N ATOM 713 CA PRO A 50 5.629 -12.253 -4.532 1.00 44.41 C ATOM 714 C PRO A 50 5.790 -10.821 -5.068 1.00 64.42 C ATOM 715 O PRO A 50 5.106 -10.413 -6.010 1.00 73.32 O ATOM 716 CB PRO A 50 4.821 -12.263 -3.224 1.00 3.24 C ATOM 717 CG PRO A 50 5.848 -12.286 -2.139 1.00 4.15 C ATOM 718 CD PRO A 50 7.005 -13.084 -2.682 1.00 51.02 C ATOM 0 HA PRO A 50 5.150 -12.800 -5.344 1.00 44.41 H new ATOM 0 HB2 PRO A 50 4.184 -11.382 -3.146 1.00 3.24 H new ATOM 0 HB3 PRO A 50 4.168 -13.134 -3.169 1.00 3.24 H new ATOM 0 HG2 PRO A 50 6.160 -11.276 -1.875 1.00 4.15 H new ATOM 0 HG3 PRO A 50 5.449 -12.743 -1.233 1.00 4.15 H new ATOM 0 HD2 PRO A 50 7.956 -12.741 -2.276 1.00 51.02 H new ATOM 0 HD3 PRO A 50 6.916 -14.142 -2.435 1.00 51.02 H new ATOM 726 N ALA A 51 6.706 -10.072 -4.462 1.00 25.35 N ATOM 727 CA ALA A 51 6.991 -8.694 -4.867 1.00 11.13 C ATOM 728 C ALA A 51 8.313 -8.208 -4.259 1.00 64.32 C ATOM 729 O ALA A 51 8.879 -8.862 -3.383 1.00 32.41 O ATOM 730 CB ALA A 51 5.844 -7.771 -4.457 1.00 1.20 C ATOM 0 H ALA A 51 7.272 -10.399 -3.679 1.00 25.35 H new ATOM 0 HA ALA A 51 7.087 -8.671 -5.952 1.00 11.13 H new ATOM 0 HB1 ALA A 51 6.071 -6.750 -4.765 1.00 1.20 H new ATOM 0 HB2 ALA A 51 4.923 -8.099 -4.939 1.00 1.20 H new ATOM 0 HB3 ALA A 51 5.719 -7.804 -3.375 1.00 1.20 H new ATOM 736 N GLN A 52 8.804 -7.060 -4.727 1.00 42.23 N ATOM 737 CA GLN A 52 10.011 -6.449 -4.158 1.00 21.43 C ATOM 738 C GLN A 52 9.673 -5.649 -2.890 1.00 21.25 C ATOM 739 O GLN A 52 10.562 -5.204 -2.163 1.00 13.42 O ATOM 740 CB GLN A 52 10.694 -5.547 -5.195 1.00 75.42 C ATOM 741 CG GLN A 52 11.208 -6.299 -6.421 1.00 1.21 C ATOM 742 CD GLN A 52 11.898 -5.391 -7.422 1.00 75.02 C ATOM 743 OE1 GLN A 52 12.485 -4.377 -7.059 1.00 25.22 O ATOM 744 NE2 GLN A 52 11.846 -5.754 -8.688 1.00 12.13 N ATOM 0 H GLN A 52 8.388 -6.534 -5.496 1.00 42.23 H new ATOM 0 HA GLN A 52 10.700 -7.247 -3.883 1.00 21.43 H new ATOM 0 HB2 GLN A 52 9.988 -4.782 -5.519 1.00 75.42 H new ATOM 0 HB3 GLN A 52 11.528 -5.031 -4.721 1.00 75.42 H new ATOM 0 HG2 GLN A 52 11.904 -7.074 -6.101 1.00 1.21 H new ATOM 0 HG3 GLN A 52 10.373 -6.802 -6.909 1.00 1.21 H new ATOM 0 HE21 GLN A 52 11.349 -6.604 -8.955 1.00 12.13 H new ATOM 0 HE22 GLN A 52 12.303 -5.185 -9.401 1.00 12.13 H new ATOM 753 N HIS A 53 8.377 -5.465 -2.643 1.00 74.10 N ATOM 754 CA HIS A 53 7.890 -4.822 -1.420 1.00 31.32 C ATOM 755 C HIS A 53 7.278 -5.859 -0.451 1.00 10.14 C ATOM 756 O HIS A 53 6.786 -6.904 -0.875 1.00 33.02 O ATOM 757 CB HIS A 53 6.881 -3.715 -1.766 1.00 41.10 C ATOM 758 CG HIS A 53 7.518 -2.506 -2.389 1.00 70.34 C ATOM 759 ND1 HIS A 53 7.676 -2.353 -3.747 1.00 22.32 N ATOM 760 CD2 HIS A 53 8.049 -1.394 -1.826 1.00 55.40 C ATOM 761 CE1 HIS A 53 8.280 -1.210 -3.993 1.00 34.51 C ATOM 762 NE2 HIS A 53 8.516 -0.606 -2.848 1.00 61.54 N ATOM 0 H HIS A 53 7.636 -5.756 -3.281 1.00 74.10 H new ATOM 0 HA HIS A 53 8.737 -4.363 -0.910 1.00 31.32 H new ATOM 0 HB2 HIS A 53 6.132 -4.116 -2.449 1.00 41.10 H new ATOM 0 HB3 HIS A 53 6.356 -3.414 -0.859 1.00 41.10 H new ATOM 0 HD2 HIS A 53 8.096 -1.170 -0.771 1.00 55.40 H new ATOM 0 HE1 HIS A 53 8.539 -0.831 -4.971 1.00 34.51 H new ATOM 0 HE2 HIS A 53 8.972 0.300 -2.738 1.00 61.54 H new ATOM 771 N PRO A 54 7.280 -5.562 0.866 1.00 40.22 N ATOM 772 CA PRO A 54 6.942 -6.539 1.929 1.00 41.52 C ATOM 773 C PRO A 54 5.488 -7.055 1.928 1.00 1.32 C ATOM 774 O PRO A 54 5.228 -8.159 2.412 1.00 52.21 O ATOM 775 CB PRO A 54 7.228 -5.767 3.228 1.00 31.45 C ATOM 776 CG PRO A 54 7.104 -4.333 2.848 1.00 24.34 C ATOM 777 CD PRO A 54 7.616 -4.239 1.437 1.00 52.42 C ATOM 0 HA PRO A 54 7.524 -7.450 1.789 1.00 41.52 H new ATOM 0 HB2 PRO A 54 6.518 -6.032 4.011 1.00 31.45 H new ATOM 0 HB3 PRO A 54 8.224 -5.991 3.611 1.00 31.45 H new ATOM 0 HG2 PRO A 54 6.068 -4.000 2.911 1.00 24.34 H new ATOM 0 HG3 PRO A 54 7.685 -3.699 3.518 1.00 24.34 H new ATOM 0 HD2 PRO A 54 7.135 -3.430 0.887 1.00 52.42 H new ATOM 0 HD3 PRO A 54 8.689 -4.050 1.410 1.00 52.42 H new ATOM 785 N ASN A 55 4.544 -6.271 1.396 1.00 74.24 N ATOM 786 CA ASN A 55 3.106 -6.529 1.623 1.00 75.13 C ATOM 787 C ASN A 55 2.797 -6.600 3.136 1.00 50.32 C ATOM 788 O ASN A 55 2.365 -7.632 3.652 1.00 4.12 O ATOM 789 CB ASN A 55 2.657 -7.834 0.935 1.00 44.44 C ATOM 790 CG ASN A 55 2.564 -7.708 -0.574 1.00 52.21 C ATOM 791 OD1 ASN A 55 3.544 -7.866 -1.290 1.00 63.44 O ATOM 792 ND2 ASN A 55 1.374 -7.445 -1.077 1.00 74.14 N ATOM 0 H ASN A 55 4.740 -5.459 0.810 1.00 74.24 H new ATOM 0 HA ASN A 55 2.550 -5.700 1.185 1.00 75.13 H new ATOM 0 HB2 ASN A 55 3.359 -8.630 1.185 1.00 44.44 H new ATOM 0 HB3 ASN A 55 1.685 -8.130 1.330 1.00 44.44 H new ATOM 0 HD21 ASN A 55 1.253 -7.369 -2.087 1.00 74.14 H new ATOM 0 HD22 ASN A 55 0.575 -7.318 -0.456 1.00 74.14 H new ATOM 799 N PRO A 56 3.032 -5.486 3.868 1.00 65.10 N ATOM 800 CA PRO A 56 2.867 -5.433 5.335 1.00 25.21 C ATOM 801 C PRO A 56 1.392 -5.405 5.779 1.00 22.45 C ATOM 802 O PRO A 56 1.077 -5.671 6.939 1.00 3.01 O ATOM 803 CB PRO A 56 3.578 -4.130 5.717 1.00 12.05 C ATOM 804 CG PRO A 56 3.443 -3.259 4.514 1.00 74.43 C ATOM 805 CD PRO A 56 3.459 -4.180 3.318 1.00 12.52 C ATOM 0 HA PRO A 56 3.274 -6.320 5.821 1.00 25.21 H new ATOM 0 HB2 PRO A 56 3.119 -3.670 6.592 1.00 12.05 H new ATOM 0 HB3 PRO A 56 4.625 -4.307 5.962 1.00 12.05 H new ATOM 0 HG2 PRO A 56 2.516 -2.686 4.551 1.00 74.43 H new ATOM 0 HG3 PRO A 56 4.260 -2.540 4.461 1.00 74.43 H new ATOM 0 HD2 PRO A 56 2.781 -3.834 2.538 1.00 12.52 H new ATOM 0 HD3 PRO A 56 4.452 -4.240 2.873 1.00 12.52 H new ATOM 813 N CYS A 57 0.501 -5.066 4.852 1.00 42.13 N ATOM 814 CA CYS A 57 -0.939 -5.007 5.137 1.00 43.50 C ATOM 815 C CYS A 57 -1.608 -6.374 4.913 1.00 13.44 C ATOM 816 O CYS A 57 -1.159 -7.159 4.077 1.00 1.41 O ATOM 817 CB CYS A 57 -1.600 -3.934 4.259 1.00 73.05 C ATOM 818 SG CYS A 57 -0.943 -3.846 2.556 1.00 51.12 S ATOM 0 H CYS A 57 0.747 -4.826 3.892 1.00 42.13 H new ATOM 0 HA CYS A 57 -1.071 -4.742 6.186 1.00 43.50 H new ATOM 0 HB2 CYS A 57 -2.672 -4.128 4.213 1.00 73.05 H new ATOM 0 HB3 CYS A 57 -1.473 -2.962 4.736 1.00 73.05 H new ATOM 823 N PRO A 58 -2.688 -6.676 5.674 1.00 15.14 N ATOM 824 CA PRO A 58 -3.368 -7.989 5.634 1.00 65.44 C ATOM 825 C PRO A 58 -3.626 -8.530 4.214 1.00 23.43 C ATOM 826 O PRO A 58 -3.886 -7.759 3.282 1.00 43.33 O ATOM 827 CB PRO A 58 -4.697 -7.703 6.341 1.00 2.01 C ATOM 828 CG PRO A 58 -4.367 -6.627 7.319 1.00 32.23 C ATOM 829 CD PRO A 58 -3.331 -5.763 6.645 1.00 73.01 C ATOM 0 HA PRO A 58 -2.754 -8.762 6.096 1.00 65.44 H new ATOM 0 HB2 PRO A 58 -5.462 -7.379 5.635 1.00 2.01 H new ATOM 0 HB3 PRO A 58 -5.081 -8.592 6.841 1.00 2.01 H new ATOM 0 HG2 PRO A 58 -5.253 -6.047 7.576 1.00 32.23 H new ATOM 0 HG3 PRO A 58 -3.981 -7.048 8.248 1.00 32.23 H new ATOM 0 HD2 PRO A 58 -3.786 -4.907 6.148 1.00 73.01 H new ATOM 0 HD3 PRO A 58 -2.610 -5.369 7.362 1.00 73.01 H new ATOM 837 N PRO A 59 -3.570 -9.874 4.039 1.00 34.21 N ATOM 838 CA PRO A 59 -3.800 -10.527 2.736 1.00 45.13 C ATOM 839 C PRO A 59 -5.041 -9.995 1.998 1.00 52.14 C ATOM 840 O PRO A 59 -6.103 -9.797 2.593 1.00 62.34 O ATOM 841 CB PRO A 59 -3.984 -12.001 3.115 1.00 63.10 C ATOM 842 CG PRO A 59 -3.162 -12.168 4.348 1.00 63.32 C ATOM 843 CD PRO A 59 -3.274 -10.863 5.100 1.00 1.12 C ATOM 0 HA PRO A 59 -2.979 -10.343 2.043 1.00 45.13 H new ATOM 0 HB2 PRO A 59 -5.032 -12.237 3.300 1.00 63.10 H new ATOM 0 HB3 PRO A 59 -3.645 -12.662 2.318 1.00 63.10 H new ATOM 0 HG2 PRO A 59 -3.527 -12.999 4.951 1.00 63.32 H new ATOM 0 HG3 PRO A 59 -2.124 -12.387 4.099 1.00 63.32 H new ATOM 0 HD2 PRO A 59 -4.066 -10.898 5.848 1.00 1.12 H new ATOM 0 HD3 PRO A 59 -2.350 -10.623 5.626 1.00 1.12 H new ATOM 851 N GLY A 60 -4.899 -9.782 0.694 1.00 31.53 N ATOM 852 CA GLY A 60 -5.974 -9.200 -0.101 1.00 64.10 C ATOM 853 C GLY A 60 -5.609 -7.837 -0.678 1.00 22.22 C ATOM 854 O GLY A 60 -6.295 -7.335 -1.569 1.00 25.50 O ATOM 0 H GLY A 60 -4.054 -10.003 0.167 1.00 31.53 H new ATOM 0 HA2 GLY A 60 -6.226 -9.879 -0.916 1.00 64.10 H new ATOM 0 HA3 GLY A 60 -6.865 -9.101 0.518 1.00 64.10 H new ATOM 858 N TYR A 61 -4.536 -7.235 -0.163 1.00 32.22 N ATOM 859 CA TYR A 61 -4.032 -5.946 -0.666 1.00 73.33 C ATOM 860 C TYR A 61 -2.582 -6.061 -1.169 1.00 40.11 C ATOM 861 O TYR A 61 -1.886 -7.038 -0.882 1.00 12.25 O ATOM 862 CB TYR A 61 -4.108 -4.872 0.432 1.00 42.11 C ATOM 863 CG TYR A 61 -5.519 -4.546 0.889 1.00 10.41 C ATOM 864 CD1 TYR A 61 -6.150 -5.312 1.863 1.00 11.41 C ATOM 865 CD2 TYR A 61 -6.215 -3.467 0.348 1.00 22.25 C ATOM 866 CE1 TYR A 61 -7.432 -5.015 2.284 1.00 11.54 C ATOM 867 CE2 TYR A 61 -7.496 -3.163 0.767 1.00 10.31 C ATOM 868 CZ TYR A 61 -8.100 -3.938 1.734 1.00 42.22 C ATOM 869 OH TYR A 61 -9.376 -3.636 2.156 1.00 31.42 O ATOM 0 H TYR A 61 -3.992 -7.620 0.609 1.00 32.22 H new ATOM 0 HA TYR A 61 -4.665 -5.656 -1.505 1.00 73.33 H new ATOM 0 HB2 TYR A 61 -3.528 -5.206 1.292 1.00 42.11 H new ATOM 0 HB3 TYR A 61 -3.637 -3.960 0.065 1.00 42.11 H new ATOM 0 HD1 TYR A 61 -5.630 -6.153 2.297 1.00 11.41 H new ATOM 0 HD2 TYR A 61 -5.746 -2.859 -0.411 1.00 22.25 H new ATOM 0 HE1 TYR A 61 -7.909 -5.622 3.039 1.00 11.54 H new ATOM 0 HE2 TYR A 61 -8.022 -2.322 0.339 1.00 10.31 H new ATOM 0 HH TYR A 61 -9.703 -2.850 1.671 1.00 31.42 H new ATOM 879 N GLU A 62 -2.137 -5.060 -1.922 1.00 20.14 N ATOM 880 CA GLU A 62 -0.762 -5.010 -2.431 1.00 22.02 C ATOM 881 C GLU A 62 -0.183 -3.585 -2.303 1.00 24.14 C ATOM 882 O GLU A 62 -0.928 -2.601 -2.294 1.00 64.31 O ATOM 883 CB GLU A 62 -0.725 -5.492 -3.896 1.00 15.31 C ATOM 884 CG GLU A 62 -1.620 -4.691 -4.839 1.00 53.12 C ATOM 885 CD GLU A 62 -1.671 -5.265 -6.246 1.00 65.40 C ATOM 886 OE1 GLU A 62 -2.471 -6.203 -6.485 1.00 10.13 O ATOM 887 OE2 GLU A 62 -0.917 -4.779 -7.120 1.00 72.14 O ATOM 0 H GLU A 62 -2.711 -4.263 -2.198 1.00 20.14 H new ATOM 0 HA GLU A 62 -0.141 -5.675 -1.831 1.00 22.02 H new ATOM 0 HB2 GLU A 62 0.302 -5.442 -4.258 1.00 15.31 H new ATOM 0 HB3 GLU A 62 -1.025 -6.539 -3.930 1.00 15.31 H new ATOM 0 HG2 GLU A 62 -2.630 -4.657 -4.430 1.00 53.12 H new ATOM 0 HG3 GLU A 62 -1.260 -3.663 -4.885 1.00 53.12 H new ATOM 894 N PRO A 63 1.151 -3.455 -2.178 1.00 13.43 N ATOM 895 CA PRO A 63 1.806 -2.145 -2.023 1.00 43.21 C ATOM 896 C PRO A 63 1.852 -1.346 -3.335 1.00 31.24 C ATOM 897 O PRO A 63 2.306 -1.846 -4.371 1.00 22.34 O ATOM 898 CB PRO A 63 3.219 -2.521 -1.560 1.00 25.43 C ATOM 899 CG PRO A 63 3.462 -3.863 -2.163 1.00 33.03 C ATOM 900 CD PRO A 63 2.127 -4.563 -2.177 1.00 42.03 C ATOM 0 HA PRO A 63 1.271 -1.496 -1.329 1.00 43.21 H new ATOM 0 HB2 PRO A 63 3.956 -1.793 -1.900 1.00 25.43 H new ATOM 0 HB3 PRO A 63 3.285 -2.556 -0.473 1.00 25.43 H new ATOM 0 HG2 PRO A 63 3.864 -3.770 -3.172 1.00 33.03 H new ATOM 0 HG3 PRO A 63 4.191 -4.426 -1.580 1.00 33.03 H new ATOM 0 HD2 PRO A 63 2.016 -5.195 -3.058 1.00 42.03 H new ATOM 0 HD3 PRO A 63 2.003 -5.206 -1.305 1.00 42.03 H new ATOM 908 N ASP A 64 1.379 -0.104 -3.286 1.00 53.44 N ATOM 909 CA ASP A 64 1.358 0.764 -4.462 1.00 53.31 C ATOM 910 C ASP A 64 2.587 1.689 -4.491 1.00 1.05 C ATOM 911 O ASP A 64 3.003 2.227 -3.462 1.00 12.12 O ATOM 912 CB ASP A 64 0.062 1.584 -4.475 1.00 4.21 C ATOM 913 CG ASP A 64 -0.092 2.418 -5.735 1.00 14.25 C ATOM 914 OD1 ASP A 64 0.130 1.876 -6.840 1.00 55.42 O ATOM 915 OD2 ASP A 64 -0.468 3.604 -5.629 1.00 23.22 O ATOM 0 H ASP A 64 1.003 0.327 -2.441 1.00 53.44 H new ATOM 0 HA ASP A 64 1.395 0.141 -5.355 1.00 53.31 H new ATOM 0 HB2 ASP A 64 -0.790 0.910 -4.384 1.00 4.21 H new ATOM 0 HB3 ASP A 64 0.044 2.241 -3.605 1.00 4.21 H new ATOM 920 N ASP A 65 3.173 1.860 -5.671 1.00 21.24 N ATOM 921 CA ASP A 65 4.346 2.716 -5.831 1.00 33.52 C ATOM 922 C ASP A 65 3.941 4.158 -6.163 1.00 44.34 C ATOM 923 O ASP A 65 3.400 4.443 -7.234 1.00 64.32 O ATOM 924 CB ASP A 65 5.267 2.152 -6.914 1.00 64.11 C ATOM 925 CG ASP A 65 5.832 0.800 -6.525 1.00 41.45 C ATOM 926 OD1 ASP A 65 6.616 0.746 -5.558 1.00 31.30 O ATOM 927 OD2 ASP A 65 5.496 -0.211 -7.177 1.00 73.01 O ATOM 0 H ASP A 65 2.855 1.417 -6.533 1.00 21.24 H new ATOM 0 HA ASP A 65 4.886 2.733 -4.884 1.00 33.52 H new ATOM 0 HB2 ASP A 65 4.714 2.060 -7.849 1.00 64.11 H new ATOM 0 HB3 ASP A 65 6.085 2.849 -7.095 1.00 64.11 H new ATOM 932 N GLN A 66 4.208 5.061 -5.226 1.00 14.15 N ATOM 933 CA GLN A 66 3.840 6.474 -5.359 1.00 24.05 C ATOM 934 C GLN A 66 5.054 7.364 -5.688 1.00 21.24 C ATOM 935 O GLN A 66 5.867 7.683 -4.816 1.00 64.52 O ATOM 936 CB GLN A 66 3.157 6.947 -4.065 1.00 4.43 C ATOM 937 CG GLN A 66 3.927 6.584 -2.793 1.00 35.13 C ATOM 938 CD GLN A 66 3.224 7.014 -1.516 1.00 64.20 C ATOM 939 OE1 GLN A 66 3.311 6.347 -0.495 1.00 20.01 O ATOM 940 NE2 GLN A 66 2.564 8.153 -1.544 1.00 42.31 N ATOM 0 H GLN A 66 4.685 4.839 -4.352 1.00 14.15 H new ATOM 0 HA GLN A 66 3.148 6.565 -6.196 1.00 24.05 H new ATOM 0 HB2 GLN A 66 3.031 8.029 -4.106 1.00 4.43 H new ATOM 0 HB3 GLN A 66 2.159 6.512 -4.012 1.00 4.43 H new ATOM 0 HG2 GLN A 66 4.083 5.505 -2.767 1.00 35.13 H new ATOM 0 HG3 GLN A 66 4.913 7.048 -2.830 1.00 35.13 H new ATOM 0 HE21 GLN A 66 2.508 8.689 -2.410 1.00 42.31 H new ATOM 0 HE22 GLN A 66 2.109 8.500 -0.700 1.00 42.31 H new ATOM 949 N ASP A 67 5.184 7.739 -6.956 1.00 2.50 N ATOM 950 CA ASP A 67 6.255 8.639 -7.402 1.00 55.23 C ATOM 951 C ASP A 67 5.788 10.107 -7.371 1.00 24.24 C ATOM 952 O ASP A 67 5.042 10.548 -8.244 1.00 74.04 O ATOM 953 CB ASP A 67 6.697 8.262 -8.821 1.00 44.52 C ATOM 954 CG ASP A 67 7.204 6.834 -8.915 1.00 34.34 C ATOM 955 OD1 ASP A 67 6.396 5.896 -8.746 1.00 63.44 O ATOM 956 OD2 ASP A 67 8.417 6.638 -9.149 1.00 0.24 O ATOM 0 H ASP A 67 4.559 7.434 -7.702 1.00 2.50 H new ATOM 0 HA ASP A 67 7.099 8.533 -6.720 1.00 55.23 H new ATOM 0 HB2 ASP A 67 5.858 8.392 -9.505 1.00 44.52 H new ATOM 0 HB3 ASP A 67 7.482 8.944 -9.146 1.00 44.52 H new ATOM 961 N SER A 68 6.212 10.857 -6.354 1.00 42.23 N ATOM 962 CA SER A 68 5.837 12.277 -6.227 1.00 1.14 C ATOM 963 C SER A 68 7.069 13.175 -6.070 1.00 42.52 C ATOM 964 O SER A 68 7.770 13.122 -5.057 1.00 70.24 O ATOM 965 CB SER A 68 4.890 12.487 -5.033 1.00 34.12 C ATOM 966 OG SER A 68 5.504 12.126 -3.803 1.00 12.33 O ATOM 0 H SER A 68 6.813 10.512 -5.606 1.00 42.23 H new ATOM 0 HA SER A 68 5.323 12.557 -7.147 1.00 1.14 H new ATOM 0 HB2 SER A 68 4.582 13.532 -4.993 1.00 34.12 H new ATOM 0 HB3 SER A 68 3.987 11.894 -5.176 1.00 34.12 H new ATOM 0 HG SER A 68 6.452 12.374 -3.825 1.00 12.33 H new ATOM 972 N CYS A 69 7.327 14.000 -7.078 1.00 33.13 N ATOM 973 CA CYS A 69 8.448 14.951 -7.045 1.00 54.43 C ATOM 974 C CYS A 69 8.209 16.074 -6.024 1.00 53.22 C ATOM 975 O CYS A 69 9.143 16.746 -5.597 1.00 54.54 O ATOM 976 CB CYS A 69 8.661 15.562 -8.433 1.00 51.33 C ATOM 977 SG CYS A 69 7.219 16.483 -9.066 1.00 12.31 S ATOM 0 H CYS A 69 6.776 14.034 -7.936 1.00 33.13 H new ATOM 0 HA CYS A 69 9.338 14.399 -6.743 1.00 54.43 H new ATOM 0 HB2 CYS A 69 9.520 16.232 -8.396 1.00 51.33 H new ATOM 0 HB3 CYS A 69 8.908 14.766 -9.135 1.00 51.33 H new ATOM 982 N VAL A 70 6.948 16.273 -5.644 1.00 65.30 N ATOM 983 CA VAL A 70 6.577 17.313 -4.674 1.00 62.03 C ATOM 984 C VAL A 70 6.284 16.718 -3.282 1.00 11.02 C ATOM 985 O VAL A 70 5.730 15.622 -3.165 1.00 73.03 O ATOM 986 CB VAL A 70 5.344 18.116 -5.166 1.00 33.14 C ATOM 987 CG1 VAL A 70 5.657 18.829 -6.482 1.00 4.41 C ATOM 988 CG2 VAL A 70 4.122 17.208 -5.326 1.00 30.12 C ATOM 0 H VAL A 70 6.160 15.727 -5.992 1.00 65.30 H new ATOM 0 HA VAL A 70 7.431 17.985 -4.587 1.00 62.03 H new ATOM 0 HB VAL A 70 5.110 18.867 -4.411 1.00 33.14 H new ATOM 0 HG11 VAL A 70 4.780 19.387 -6.811 1.00 4.41 H new ATOM 0 HG12 VAL A 70 6.490 19.516 -6.334 1.00 4.41 H new ATOM 0 HG13 VAL A 70 5.924 18.093 -7.240 1.00 4.41 H new ATOM 0 HG21 VAL A 70 3.273 17.798 -5.672 1.00 30.12 H new ATOM 0 HG22 VAL A 70 4.342 16.427 -6.054 1.00 30.12 H new ATOM 0 HG23 VAL A 70 3.880 16.752 -4.366 1.00 30.12 H new ATOM 998 N ASP A 71 6.655 17.457 -2.235 1.00 52.14 N ATOM 999 CA ASP A 71 6.467 17.001 -0.848 1.00 44.44 C ATOM 1000 C ASP A 71 6.283 18.199 0.116 1.00 32.11 C ATOM 1001 O ASP A 71 7.292 18.777 0.573 1.00 37.52 O ATOM 1002 CB ASP A 71 7.665 16.130 -0.425 1.00 2.12 C ATOM 1003 CG ASP A 71 7.508 15.542 0.970 1.00 24.11 C ATOM 1004 OD1 ASP A 71 6.478 14.882 1.230 1.00 73.30 O ATOM 1005 OD2 ASP A 71 8.409 15.738 1.817 1.00 40.22 O ATOM 1006 OXT ASP A 71 5.122 18.570 0.403 1.00 37.52 O ATOM 0 H ASP A 71 7.089 18.377 -2.317 1.00 52.14 H new ATOM 0 HA ASP A 71 5.558 16.402 -0.796 1.00 44.44 H new ATOM 0 HB2 ASP A 71 7.790 15.320 -1.143 1.00 2.12 H new ATOM 0 HB3 ASP A 71 8.574 16.730 -0.460 1.00 2.12 H new TER 1011 ASP A 71