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 Set 1.1: A 18 LYS NZ :NH3+ 169:sc= 0.77 (180deg=0.747) USER MOD Set 1.2: A 66 GLN : amide:sc= -0.87 K(o=-0.099,f=-1.2!) USER MOD Single : A 1 SER N :NH3+ 131:sc= 0.0223 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0.373 K(o=0.37,f=-0.63) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -155:sc= -0.514 (180deg=-3.5!) USER MOD Single : A 21 ASN : amide:sc= 1.32 K(o=1.3,f=-11!) USER MOD Single : A 22 HIS : no HE2:sc= 0.602 K(o=0.6,f=-2.1!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -115:sc= 0.816 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.894 X(o=-0.89,f=-1.3) USER MOD Single : A 40 HIS : no HD1:sc= 0.0583 K(o=0.058,f=-1.2) USER MOD Single : A 52 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.13) USER MOD Single : A 53 HIS : no HD1:sc= -1.39! K(o=-1.4!,f=-0.24) USER MOD Single : A 55 ASN : amide:sc= -0.15 K(o=-0.15,f=-2.5!) 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 -12.711 11.217 -16.027 1.00 70.11 N ATOM 2 CA SER A 1 -11.451 11.481 -16.773 1.00 13.33 C ATOM 3 C SER A 1 -10.985 10.234 -17.529 1.00 31.13 C ATOM 4 O SER A 1 -11.195 9.106 -17.080 1.00 42.53 O ATOM 5 CB SER A 1 -10.355 11.947 -15.809 1.00 23.35 C ATOM 6 OG SER A 1 -10.124 10.986 -14.790 1.00 30.30 O ATOM 0 H1 SER A 1 -12.611 11.551 -15.047 1.00 70.11 H new ATOM 0 H2 SER A 1 -13.498 11.720 -16.485 1.00 70.11 H new ATOM 0 H3 SER A 1 -12.907 10.196 -16.027 1.00 70.11 H new ATOM 0 HA SER A 1 -11.649 12.268 -17.501 1.00 13.33 H new ATOM 0 HB2 SER A 1 -9.432 12.124 -16.362 1.00 23.35 H new ATOM 0 HB3 SER A 1 -10.643 12.897 -15.358 1.00 23.35 H new ATOM 0 HG SER A 1 -9.419 11.308 -14.190 1.00 30.30 H new ATOM 14 N ASP A 2 -10.364 10.439 -18.685 1.00 42.40 N ATOM 15 CA ASP A 2 -9.857 9.330 -19.498 1.00 61.34 C ATOM 16 C ASP A 2 -8.463 8.889 -19.027 1.00 0.35 C ATOM 17 O ASP A 2 -8.277 7.764 -18.558 1.00 35.52 O ATOM 18 CB ASP A 2 -9.815 9.743 -20.972 1.00 54.55 C ATOM 19 CG ASP A 2 -11.194 10.085 -21.504 1.00 72.31 C ATOM 20 OD1 ASP A 2 -11.620 11.250 -21.376 1.00 14.52 O ATOM 21 OD2 ASP A 2 -11.867 9.187 -22.045 1.00 11.01 O ATOM 0 H ASP A 2 -10.197 11.363 -19.084 1.00 42.40 H new ATOM 0 HA ASP A 2 -10.532 8.482 -19.382 1.00 61.34 H new ATOM 0 HB2 ASP A 2 -9.157 10.604 -21.089 1.00 54.55 H new ATOM 0 HB3 ASP A 2 -9.388 8.933 -21.564 1.00 54.55 H new ATOM 26 N VAL A 3 -7.486 9.785 -19.151 1.00 54.12 N ATOM 27 CA VAL A 3 -6.107 9.508 -18.721 1.00 4.15 C ATOM 28 C VAL A 3 -5.521 10.687 -17.929 1.00 14.40 C ATOM 29 O VAL A 3 -5.848 11.847 -18.190 1.00 14.41 O ATOM 30 CB VAL A 3 -5.181 9.202 -19.930 1.00 14.23 C ATOM 31 CG1 VAL A 3 -5.599 7.904 -20.623 1.00 13.22 C ATOM 32 CG2 VAL A 3 -5.174 10.372 -20.918 1.00 71.43 C ATOM 0 H VAL A 3 -7.620 10.715 -19.547 1.00 54.12 H new ATOM 0 HA VAL A 3 -6.153 8.629 -18.078 1.00 4.15 H new ATOM 0 HB VAL A 3 -4.166 9.070 -19.555 1.00 14.23 H new ATOM 0 HG11 VAL A 3 -4.935 7.712 -21.466 1.00 13.22 H new ATOM 0 HG12 VAL A 3 -5.536 7.077 -19.916 1.00 13.22 H new ATOM 0 HG13 VAL A 3 -6.624 7.997 -20.982 1.00 13.22 H new ATOM 0 HG21 VAL A 3 -4.519 10.136 -21.757 1.00 71.43 H new ATOM 0 HG22 VAL A 3 -6.186 10.544 -21.285 1.00 71.43 H new ATOM 0 HG23 VAL A 3 -4.812 11.270 -20.416 1.00 71.43 H new ATOM 42 N ASN A 4 -4.665 10.390 -16.954 1.00 61.45 N ATOM 43 CA ASN A 4 -3.993 11.439 -16.180 1.00 1.04 C ATOM 44 C ASN A 4 -2.680 11.855 -16.855 1.00 51.42 C ATOM 45 O ASN A 4 -1.725 11.079 -16.918 1.00 73.55 O ATOM 46 CB ASN A 4 -3.725 10.963 -14.748 1.00 2.51 C ATOM 47 CG ASN A 4 -3.014 12.011 -13.909 1.00 12.04 C ATOM 48 OD1 ASN A 4 -1.790 12.052 -13.847 1.00 0.13 O ATOM 49 ND2 ASN A 4 -3.775 12.877 -13.269 1.00 53.25 N ATOM 0 H ASN A 4 -4.419 9.439 -16.680 1.00 61.45 H new ATOM 0 HA ASN A 4 -4.652 12.307 -16.142 1.00 1.04 H new ATOM 0 HB2 ASN A 4 -4.671 10.702 -14.273 1.00 2.51 H new ATOM 0 HB3 ASN A 4 -3.122 10.056 -14.777 1.00 2.51 H new ATOM 0 HD21 ASN A 4 -3.348 13.609 -12.701 1.00 53.25 H new ATOM 0 HD22 ASN A 4 -4.791 12.815 -13.342 1.00 53.25 H new ATOM 56 N GLU A 5 -2.640 13.087 -17.350 1.00 42.21 N ATOM 57 CA GLU A 5 -1.467 13.624 -18.056 1.00 21.14 C ATOM 58 C GLU A 5 -0.332 14.017 -17.085 1.00 61.41 C ATOM 59 O GLU A 5 0.229 15.108 -17.179 1.00 71.31 O ATOM 60 CB GLU A 5 -1.900 14.842 -18.885 1.00 2.13 C ATOM 61 CG GLU A 5 -3.061 14.554 -19.833 1.00 70.00 C ATOM 62 CD GLU A 5 -3.424 15.753 -20.695 1.00 35.32 C ATOM 63 OE1 GLU A 5 -4.141 16.651 -20.203 1.00 35.24 O ATOM 64 OE2 GLU A 5 -2.986 15.807 -21.863 1.00 63.42 O ATOM 0 H GLU A 5 -3.415 13.746 -17.277 1.00 42.21 H new ATOM 0 HA GLU A 5 -1.073 12.843 -18.707 1.00 21.14 H new ATOM 0 HB2 GLU A 5 -2.185 15.648 -18.209 1.00 2.13 H new ATOM 0 HB3 GLU A 5 -1.048 15.198 -19.465 1.00 2.13 H new ATOM 0 HG2 GLU A 5 -2.800 13.714 -20.477 1.00 70.00 H new ATOM 0 HG3 GLU A 5 -3.933 14.251 -19.253 1.00 70.00 H new ATOM 71 N CYS A 6 -0.008 13.121 -16.152 1.00 31.24 N ATOM 72 CA CYS A 6 1.049 13.348 -15.145 1.00 52.23 C ATOM 73 C CYS A 6 0.722 14.475 -14.151 1.00 24.23 C ATOM 74 O CYS A 6 1.494 14.723 -13.221 1.00 62.43 O ATOM 75 CB CYS A 6 2.419 13.579 -15.796 1.00 61.45 C ATOM 76 SG CYS A 6 3.233 12.041 -16.345 1.00 52.14 S ATOM 0 H CYS A 6 -0.467 12.214 -16.067 1.00 31.24 H new ATOM 0 HA CYS A 6 1.093 12.426 -14.565 1.00 52.23 H new ATOM 0 HB2 CYS A 6 2.298 14.242 -16.652 1.00 61.45 H new ATOM 0 HB3 CYS A 6 3.068 14.091 -15.086 1.00 61.45 H new ATOM 81 N LEU A 7 -0.409 15.158 -14.331 1.00 41.31 N ATOM 82 CA LEU A 7 -0.941 16.037 -13.283 1.00 62.25 C ATOM 83 C LEU A 7 -1.521 15.161 -12.152 1.00 64.20 C ATOM 84 O LEU A 7 -2.704 15.214 -11.814 1.00 64.53 O ATOM 85 CB LEU A 7 -1.986 17.032 -13.851 1.00 35.32 C ATOM 86 CG LEU A 7 -3.369 16.464 -14.251 1.00 21.23 C ATOM 87 CD1 LEU A 7 -4.324 17.595 -14.622 1.00 52.23 C ATOM 88 CD2 LEU A 7 -3.258 15.468 -15.401 1.00 41.11 C ATOM 0 H LEU A 7 -0.971 15.122 -15.182 1.00 41.31 H new ATOM 0 HA LEU A 7 -0.137 16.651 -12.876 1.00 62.25 H new ATOM 0 HB2 LEU A 7 -2.145 17.813 -13.108 1.00 35.32 H new ATOM 0 HB3 LEU A 7 -1.552 17.511 -14.729 1.00 35.32 H new ATOM 0 HG LEU A 7 -3.767 15.932 -13.387 1.00 21.23 H new ATOM 0 HD11 LEU A 7 -5.292 17.178 -14.901 1.00 52.23 H new ATOM 0 HD12 LEU A 7 -4.448 18.261 -13.768 1.00 52.23 H new ATOM 0 HD13 LEU A 7 -3.915 18.155 -15.463 1.00 52.23 H new ATOM 0 HD21 LEU A 7 -4.249 15.091 -15.653 1.00 41.11 H new ATOM 0 HD22 LEU A 7 -2.826 15.963 -16.271 1.00 41.11 H new ATOM 0 HD23 LEU A 7 -2.619 14.637 -15.102 1.00 41.11 H new ATOM 100 N THR A 8 -0.643 14.347 -11.573 1.00 63.13 N ATOM 101 CA THR A 8 -1.038 13.230 -10.707 1.00 54.44 C ATOM 102 C THR A 8 -1.887 13.650 -9.499 1.00 44.14 C ATOM 103 O THR A 8 -1.449 14.416 -8.634 1.00 10.24 O ATOM 104 CB THR A 8 0.198 12.433 -10.214 1.00 34.00 C ATOM 105 OG1 THR A 8 -0.208 11.385 -9.323 1.00 13.11 O ATOM 106 CG2 THR A 8 1.208 13.339 -9.518 1.00 32.24 C ATOM 0 H THR A 8 0.366 14.440 -11.689 1.00 63.13 H new ATOM 0 HA THR A 8 -1.663 12.595 -11.334 1.00 54.44 H new ATOM 0 HB THR A 8 0.679 11.998 -11.090 1.00 34.00 H new ATOM 0 HG1 THR A 8 0.581 10.889 -9.020 1.00 13.11 H new ATOM 0 HG21 THR A 8 2.060 12.746 -9.186 1.00 32.24 H new ATOM 0 HG22 THR A 8 1.548 14.106 -10.213 1.00 32.24 H new ATOM 0 HG23 THR A 8 0.738 13.813 -8.656 1.00 32.24 H new ATOM 114 N ILE A 9 -3.118 13.145 -9.461 1.00 22.12 N ATOM 115 CA ILE A 9 -3.973 13.274 -8.284 1.00 23.23 C ATOM 116 C ILE A 9 -3.482 12.301 -7.200 1.00 51.40 C ATOM 117 O ILE A 9 -3.428 11.091 -7.428 1.00 3.01 O ATOM 118 CB ILE A 9 -5.456 12.973 -8.632 1.00 61.23 C ATOM 119 CG1 ILE A 9 -5.939 13.892 -9.770 1.00 21.30 C ATOM 120 CG2 ILE A 9 -6.349 13.126 -7.397 1.00 33.22 C ATOM 121 CD1 ILE A 9 -5.871 15.371 -9.440 1.00 22.13 C ATOM 0 H ILE A 9 -3.547 12.640 -10.236 1.00 22.12 H new ATOM 0 HA ILE A 9 -3.917 14.300 -7.920 1.00 23.23 H new ATOM 0 HB ILE A 9 -5.524 11.939 -8.971 1.00 61.23 H new ATOM 0 HG12 ILE A 9 -5.337 13.700 -10.658 1.00 21.30 H new ATOM 0 HG13 ILE A 9 -6.968 13.633 -10.020 1.00 21.30 H new ATOM 0 HG21 ILE A 9 -7.383 12.910 -7.667 1.00 33.22 H new ATOM 0 HG22 ILE A 9 -6.023 12.431 -6.624 1.00 33.22 H new ATOM 0 HG23 ILE A 9 -6.278 14.147 -7.021 1.00 33.22 H new ATOM 0 HD11 ILE A 9 -6.228 15.951 -10.291 1.00 22.13 H new ATOM 0 HD12 ILE A 9 -6.496 15.579 -8.572 1.00 22.13 H new ATOM 0 HD13 ILE A 9 -4.840 15.648 -9.219 1.00 22.13 H new ATOM 133 N PRO A 10 -3.104 12.811 -6.013 1.00 41.03 N ATOM 134 CA PRO A 10 -2.460 11.990 -4.973 1.00 35.04 C ATOM 135 C PRO A 10 -3.331 10.818 -4.488 1.00 50.30 C ATOM 136 O PRO A 10 -4.138 10.962 -3.567 1.00 73.54 O ATOM 137 CB PRO A 10 -2.188 12.991 -3.836 1.00 11.02 C ATOM 138 CG PRO A 10 -3.138 14.115 -4.083 1.00 54.13 C ATOM 139 CD PRO A 10 -3.280 14.208 -5.578 1.00 31.22 C ATOM 0 HA PRO A 10 -1.561 11.505 -5.352 1.00 35.04 H new ATOM 0 HB2 PRO A 10 -2.358 12.537 -2.860 1.00 11.02 H new ATOM 0 HB3 PRO A 10 -1.154 13.336 -3.851 1.00 11.02 H new ATOM 0 HG2 PRO A 10 -4.101 13.925 -3.609 1.00 54.13 H new ATOM 0 HG3 PRO A 10 -2.757 15.048 -3.667 1.00 54.13 H new ATOM 0 HD2 PRO A 10 -4.254 14.602 -5.868 1.00 31.22 H new ATOM 0 HD3 PRO A 10 -2.528 14.865 -6.015 1.00 31.22 H new ATOM 147 N GLU A 11 -3.180 9.662 -5.137 1.00 72.41 N ATOM 148 CA GLU A 11 -3.834 8.433 -4.679 1.00 42.31 C ATOM 149 C GLU A 11 -3.242 7.971 -3.347 1.00 51.22 C ATOM 150 O GLU A 11 -3.924 7.368 -2.531 1.00 75.43 O ATOM 151 CB GLU A 11 -3.671 7.304 -5.698 1.00 11.41 C ATOM 152 CG GLU A 11 -4.275 7.575 -7.068 1.00 75.41 C ATOM 153 CD GLU A 11 -4.227 6.338 -7.951 1.00 70.41 C ATOM 154 OE1 GLU A 11 -3.121 5.793 -8.147 1.00 74.10 O ATOM 155 OE2 GLU A 11 -5.298 5.873 -8.403 1.00 2.13 O ATOM 0 H GLU A 11 -2.613 9.550 -5.978 1.00 72.41 H new ATOM 0 HA GLU A 11 -4.893 8.660 -4.558 1.00 42.31 H new ATOM 0 HB2 GLU A 11 -2.608 7.099 -5.822 1.00 11.41 H new ATOM 0 HB3 GLU A 11 -4.125 6.400 -5.291 1.00 11.41 H new ATOM 0 HG2 GLU A 11 -5.308 7.902 -6.953 1.00 75.41 H new ATOM 0 HG3 GLU A 11 -3.735 8.389 -7.551 1.00 75.41 H new ATOM 162 N ALA A 12 -1.957 8.240 -3.149 1.00 62.14 N ATOM 163 CA ALA A 12 -1.268 7.851 -1.921 1.00 54.20 C ATOM 164 C ALA A 12 -1.379 8.938 -0.846 1.00 4.25 C ATOM 165 O ALA A 12 -1.789 10.070 -1.117 1.00 64.23 O ATOM 166 CB ALA A 12 0.198 7.547 -2.217 1.00 54.03 C ATOM 0 H ALA A 12 -1.368 8.727 -3.824 1.00 62.14 H new ATOM 0 HA ALA A 12 -1.750 6.953 -1.535 1.00 54.20 H new ATOM 0 HB1 ALA A 12 0.703 7.258 -1.295 1.00 54.03 H new ATOM 0 HB2 ALA A 12 0.262 6.731 -2.937 1.00 54.03 H new ATOM 0 HB3 ALA A 12 0.677 8.434 -2.630 1.00 54.03 H new ATOM 172 N CYS A 13 -1.003 8.588 0.376 1.00 11.25 N ATOM 173 CA CYS A 13 -1.053 9.525 1.502 1.00 43.31 C ATOM 174 C CYS A 13 0.335 10.113 1.793 1.00 53.43 C ATOM 175 O CYS A 13 1.330 9.394 1.811 1.00 4.03 O ATOM 176 CB CYS A 13 -1.597 8.815 2.748 1.00 42.31 C ATOM 177 SG CYS A 13 -3.393 8.478 2.697 1.00 50.32 S ATOM 0 H CYS A 13 -0.658 7.659 0.619 1.00 11.25 H new ATOM 0 HA CYS A 13 -1.719 10.346 1.235 1.00 43.31 H new ATOM 0 HB2 CYS A 13 -1.066 7.872 2.876 1.00 42.31 H new ATOM 0 HB3 CYS A 13 -1.378 9.425 3.624 1.00 42.31 H new ATOM 182 N LYS A 14 0.391 11.420 2.034 1.00 32.11 N ATOM 183 CA LYS A 14 1.665 12.112 2.275 1.00 30.22 C ATOM 184 C LYS A 14 2.312 11.648 3.588 1.00 33.20 C ATOM 185 O LYS A 14 1.716 11.765 4.661 1.00 4.42 O ATOM 186 CB LYS A 14 1.438 13.630 2.297 1.00 12.40 C ATOM 187 CG LYS A 14 2.709 14.441 2.531 1.00 45.11 C ATOM 188 CD LYS A 14 2.434 15.942 2.466 1.00 51.21 C ATOM 189 CE LYS A 14 3.684 16.768 2.737 1.00 74.30 C ATOM 190 NZ LYS A 14 3.417 18.227 2.613 1.00 25.12 N ATOM 0 H LYS A 14 -0.429 12.026 2.069 1.00 32.11 H new ATOM 0 HA LYS A 14 2.348 11.863 1.463 1.00 30.22 H new ATOM 0 HB2 LYS A 14 0.993 13.935 1.350 1.00 12.40 H new ATOM 0 HB3 LYS A 14 0.717 13.869 3.079 1.00 12.40 H new ATOM 0 HG2 LYS A 14 3.129 14.189 3.505 1.00 45.11 H new ATOM 0 HG3 LYS A 14 3.455 14.174 1.783 1.00 45.11 H new ATOM 0 HD2 LYS A 14 2.040 16.195 1.482 1.00 51.21 H new ATOM 0 HD3 LYS A 14 1.665 16.201 3.194 1.00 51.21 H new ATOM 0 HE2 LYS A 14 4.054 16.550 3.739 1.00 74.30 H new ATOM 0 HE3 LYS A 14 4.469 16.481 2.037 1.00 74.30 H new ATOM 0 HZ1 LYS A 14 4.291 18.757 2.804 1.00 25.12 H new ATOM 0 HZ2 LYS A 14 3.087 18.439 1.650 1.00 25.12 H new ATOM 0 HZ3 LYS A 14 2.686 18.506 3.298 1.00 25.12 H new ATOM 204 N GLY A 15 3.532 11.120 3.498 1.00 63.32 N ATOM 205 CA GLY A 15 4.209 10.592 4.678 1.00 45.33 C ATOM 206 C GLY A 15 3.691 9.217 5.108 1.00 72.12 C ATOM 207 O GLY A 15 4.100 8.690 6.145 1.00 42.44 O ATOM 0 H GLY A 15 4.065 11.047 2.631 1.00 63.32 H new ATOM 0 HA2 GLY A 15 5.278 10.523 4.475 1.00 45.33 H new ATOM 0 HA3 GLY A 15 4.086 11.293 5.503 1.00 45.33 H new ATOM 211 N GLU A 16 2.777 8.649 4.321 1.00 24.34 N ATOM 212 CA GLU A 16 2.154 7.354 4.633 1.00 12.10 C ATOM 213 C GLU A 16 2.137 6.442 3.399 1.00 12.44 C ATOM 214 O GLU A 16 2.285 6.905 2.269 1.00 12.44 O ATOM 215 CB GLU A 16 0.722 7.565 5.145 1.00 30.40 C ATOM 216 CG GLU A 16 0.635 8.358 6.444 1.00 52.43 C ATOM 217 CD GLU A 16 -0.793 8.695 6.834 1.00 2.15 C ATOM 218 OE1 GLU A 16 -1.444 7.876 7.515 1.00 43.11 O ATOM 219 OE2 GLU A 16 -1.275 9.786 6.457 1.00 23.11 O ATOM 0 H GLU A 16 2.446 9.068 3.452 1.00 24.34 H new ATOM 0 HA GLU A 16 2.746 6.872 5.411 1.00 12.10 H new ATOM 0 HB2 GLU A 16 0.146 8.082 4.377 1.00 30.40 H new ATOM 0 HB3 GLU A 16 0.254 6.592 5.294 1.00 30.40 H new ATOM 0 HG2 GLU A 16 1.100 7.785 7.246 1.00 52.43 H new ATOM 0 HG3 GLU A 16 1.206 9.281 6.340 1.00 52.43 H new ATOM 226 N MET A 17 1.959 5.144 3.614 1.00 14.12 N ATOM 227 CA MET A 17 1.963 4.176 2.512 1.00 1.31 C ATOM 228 C MET A 17 0.553 3.925 1.960 1.00 61.33 C ATOM 229 O MET A 17 -0.445 4.035 2.676 1.00 62.22 O ATOM 230 CB MET A 17 2.570 2.852 2.971 1.00 2.43 C ATOM 231 CG MET A 17 3.981 2.983 3.527 1.00 32.21 C ATOM 232 SD MET A 17 4.654 1.395 4.034 1.00 11.53 S ATOM 233 CE MET A 17 3.307 0.784 5.046 1.00 74.43 C ATOM 0 H MET A 17 1.810 4.734 4.536 1.00 14.12 H new ATOM 0 HA MET A 17 2.568 4.604 1.713 1.00 1.31 H new ATOM 0 HB2 MET A 17 1.928 2.414 3.735 1.00 2.43 H new ATOM 0 HB3 MET A 17 2.584 2.158 2.130 1.00 2.43 H new ATOM 0 HG2 MET A 17 4.629 3.427 2.771 1.00 32.21 H new ATOM 0 HG3 MET A 17 3.973 3.663 4.379 1.00 32.21 H new ATOM 0 HE1 MET A 17 3.693 0.069 5.772 1.00 74.43 H new ATOM 0 HE2 MET A 17 2.839 1.617 5.571 1.00 74.43 H new ATOM 0 HE3 MET A 17 2.568 0.294 4.411 1.00 74.43 H new ATOM 243 N LYS A 18 0.490 3.572 0.681 1.00 32.14 N ATOM 244 CA LYS A 18 -0.775 3.293 -0.003 1.00 53.14 C ATOM 245 C LYS A 18 -0.962 1.779 -0.228 1.00 14.24 C ATOM 246 O LYS A 18 -0.222 1.155 -0.994 1.00 53.43 O ATOM 247 CB LYS A 18 -0.796 4.047 -1.341 1.00 15.33 C ATOM 248 CG LYS A 18 -1.957 3.682 -2.266 1.00 5.41 C ATOM 249 CD LYS A 18 -1.769 4.276 -3.665 1.00 52.42 C ATOM 250 CE LYS A 18 -2.841 3.795 -4.640 1.00 4.20 C ATOM 251 NZ LYS A 18 -2.484 4.096 -6.056 1.00 74.44 N ATOM 0 H LYS A 18 1.312 3.470 0.086 1.00 32.14 H new ATOM 0 HA LYS A 18 -1.601 3.634 0.621 1.00 53.14 H new ATOM 0 HB2 LYS A 18 -0.835 5.117 -1.138 1.00 15.33 H new ATOM 0 HB3 LYS A 18 0.141 3.855 -1.864 1.00 15.33 H new ATOM 0 HG2 LYS A 18 -2.039 2.597 -2.338 1.00 5.41 H new ATOM 0 HG3 LYS A 18 -2.892 4.044 -1.838 1.00 5.41 H new ATOM 0 HD2 LYS A 18 -1.797 5.364 -3.604 1.00 52.42 H new ATOM 0 HD3 LYS A 18 -0.785 4.003 -4.045 1.00 52.42 H new ATOM 0 HE2 LYS A 18 -2.982 2.721 -4.522 1.00 4.20 H new ATOM 0 HE3 LYS A 18 -3.791 4.270 -4.397 1.00 4.20 H new ATOM 0 HZ1 LYS A 18 -3.136 3.595 -6.692 1.00 74.44 H new ATOM 0 HZ2 LYS A 18 -2.556 5.120 -6.222 1.00 74.44 H new ATOM 0 HZ3 LYS A 18 -1.510 3.783 -6.243 1.00 74.44 H new ATOM 265 N CYS A 19 -1.951 1.195 0.445 1.00 73.44 N ATOM 266 CA CYS A 19 -2.252 -0.240 0.309 1.00 64.04 C ATOM 267 C CYS A 19 -3.532 -0.455 -0.505 1.00 33.23 C ATOM 268 O CYS A 19 -4.627 -0.134 -0.045 1.00 21.11 O ATOM 269 CB CYS A 19 -2.432 -0.897 1.684 1.00 12.44 C ATOM 270 SG CYS A 19 -1.017 -0.710 2.816 1.00 54.25 S ATOM 0 H CYS A 19 -2.563 1.690 1.094 1.00 73.44 H new ATOM 0 HA CYS A 19 -1.408 -0.698 -0.207 1.00 64.04 H new ATOM 0 HB2 CYS A 19 -3.317 -0.474 2.159 1.00 12.44 H new ATOM 0 HB3 CYS A 19 -2.625 -1.960 1.540 1.00 12.44 H new ATOM 275 N ILE A 20 -3.392 -1.000 -1.709 1.00 54.21 N ATOM 276 CA ILE A 20 -4.543 -1.288 -2.574 1.00 2.45 C ATOM 277 C ILE A 20 -4.463 -2.711 -3.127 1.00 15.34 C ATOM 278 O ILE A 20 -3.414 -3.336 -3.081 1.00 54.43 O ATOM 279 CB ILE A 20 -4.652 -0.302 -3.768 1.00 44.34 C ATOM 280 CG1 ILE A 20 -3.456 -0.460 -4.722 1.00 74.31 C ATOM 281 CG2 ILE A 20 -4.762 1.136 -3.271 1.00 72.31 C ATOM 282 CD1 ILE A 20 -3.561 0.380 -5.980 1.00 12.34 C ATOM 0 H ILE A 20 -2.491 -1.254 -2.114 1.00 54.21 H new ATOM 0 HA ILE A 20 -5.428 -1.173 -1.948 1.00 2.45 H new ATOM 0 HB ILE A 20 -5.559 -0.541 -4.323 1.00 44.34 H new ATOM 0 HG12 ILE A 20 -2.542 -0.191 -4.192 1.00 74.31 H new ATOM 0 HG13 ILE A 20 -3.364 -1.509 -5.003 1.00 74.31 H new ATOM 0 HG21 ILE A 20 -4.837 1.811 -4.124 1.00 72.31 H new ATOM 0 HG22 ILE A 20 -5.650 1.239 -2.647 1.00 72.31 H new ATOM 0 HG23 ILE A 20 -3.877 1.388 -2.686 1.00 72.31 H new ATOM 0 HD11 ILE A 20 -2.681 0.215 -6.602 1.00 12.34 H new ATOM 0 HD12 ILE A 20 -4.456 0.096 -6.534 1.00 12.34 H new ATOM 0 HD13 ILE A 20 -3.621 1.434 -5.710 1.00 12.34 H new ATOM 294 N ASN A 21 -5.578 -3.232 -3.620 1.00 63.23 N ATOM 295 CA ASN A 21 -5.584 -4.534 -4.297 1.00 13.42 C ATOM 296 C ASN A 21 -6.050 -4.393 -5.754 1.00 22.52 C ATOM 297 O ASN A 21 -6.594 -3.357 -6.143 1.00 62.24 O ATOM 298 CB ASN A 21 -6.468 -5.535 -3.535 1.00 73.11 C ATOM 299 CG ASN A 21 -7.891 -5.045 -3.320 1.00 32.22 C ATOM 300 OD1 ASN A 21 -8.429 -4.283 -4.113 1.00 53.23 O ATOM 301 ND2 ASN A 21 -8.513 -5.480 -2.242 1.00 22.22 N ATOM 0 H ASN A 21 -6.491 -2.780 -3.567 1.00 63.23 H new ATOM 0 HA ASN A 21 -4.564 -4.917 -4.307 1.00 13.42 H new ATOM 0 HB2 ASN A 21 -6.495 -6.476 -4.085 1.00 73.11 H new ATOM 0 HB3 ASN A 21 -6.014 -5.745 -2.567 1.00 73.11 H new ATOM 0 HD21 ASN A 21 -9.469 -5.182 -2.050 1.00 22.22 H new ATOM 0 HD22 ASN A 21 -8.038 -6.114 -1.600 1.00 22.22 H new ATOM 308 N HIS A 22 -5.842 -5.436 -6.558 1.00 33.44 N ATOM 309 CA HIS A 22 -6.270 -5.424 -7.964 1.00 23.41 C ATOM 310 C HIS A 22 -7.778 -5.153 -8.100 1.00 41.43 C ATOM 311 O HIS A 22 -8.233 -4.607 -9.106 1.00 52.50 O ATOM 312 CB HIS A 22 -5.913 -6.750 -8.644 1.00 72.32 C ATOM 313 CG HIS A 22 -4.472 -6.870 -9.042 1.00 23.12 C ATOM 314 ND1 HIS A 22 -3.465 -7.237 -8.173 1.00 20.54 N ATOM 315 CD2 HIS A 22 -3.875 -6.680 -10.240 1.00 12.14 C ATOM 316 CE1 HIS A 22 -2.320 -7.271 -8.821 1.00 63.23 C ATOM 317 NE2 HIS A 22 -2.539 -6.939 -10.076 1.00 13.21 N ATOM 0 H HIS A 22 -5.382 -6.298 -6.265 1.00 33.44 H new ATOM 0 HA HIS A 22 -5.738 -4.611 -8.459 1.00 23.41 H new ATOM 0 HB2 HIS A 22 -6.161 -7.569 -7.969 1.00 72.32 H new ATOM 0 HB3 HIS A 22 -6.534 -6.869 -9.532 1.00 72.32 H new ATOM 0 HD1 HIS A 22 -3.589 -7.449 -7.183 1.00 20.54 H new ATOM 0 HD2 HIS A 22 -4.361 -6.380 -11.157 1.00 12.14 H new ATOM 0 HE1 HIS A 22 -1.362 -7.528 -8.395 1.00 63.23 H new ATOM 326 N TYR A 23 -8.540 -5.534 -7.079 1.00 10.21 N ATOM 327 CA TYR A 23 -9.989 -5.308 -7.061 1.00 63.21 C ATOM 328 C TYR A 23 -10.338 -3.807 -7.062 1.00 33.03 C ATOM 329 O TYR A 23 -11.347 -3.397 -7.642 1.00 42.42 O ATOM 330 CB TYR A 23 -10.616 -5.996 -5.835 1.00 55.23 C ATOM 331 CG TYR A 23 -12.111 -5.768 -5.715 1.00 41.04 C ATOM 332 CD1 TYR A 23 -13.006 -6.504 -6.482 1.00 15.01 C ATOM 333 CD2 TYR A 23 -12.626 -4.810 -4.845 1.00 63.01 C ATOM 334 CE1 TYR A 23 -14.366 -6.289 -6.391 1.00 34.01 C ATOM 335 CE2 TYR A 23 -13.986 -4.592 -4.747 1.00 31.41 C ATOM 336 CZ TYR A 23 -14.852 -5.334 -5.522 1.00 33.13 C ATOM 337 OH TYR A 23 -16.211 -5.116 -5.436 1.00 11.15 O ATOM 0 H TYR A 23 -8.180 -6.003 -6.248 1.00 10.21 H new ATOM 0 HA TYR A 23 -10.401 -5.742 -7.972 1.00 63.21 H new ATOM 0 HB2 TYR A 23 -10.423 -7.067 -5.890 1.00 55.23 H new ATOM 0 HB3 TYR A 23 -10.127 -5.630 -4.932 1.00 55.23 H new ATOM 0 HD1 TYR A 23 -12.631 -7.256 -7.160 1.00 15.01 H new ATOM 0 HD2 TYR A 23 -11.950 -4.228 -4.237 1.00 63.01 H new ATOM 0 HE1 TYR A 23 -15.048 -6.866 -6.998 1.00 34.01 H new ATOM 0 HE2 TYR A 23 -14.369 -3.845 -4.068 1.00 31.41 H new ATOM 0 HH TYR A 23 -16.388 -4.412 -4.778 1.00 11.15 H new ATOM 347 N GLY A 24 -9.500 -2.991 -6.423 1.00 21.25 N ATOM 348 CA GLY A 24 -9.749 -1.550 -6.357 1.00 24.23 C ATOM 349 C GLY A 24 -9.999 -1.027 -4.940 1.00 24.21 C ATOM 350 O GLY A 24 -10.430 0.113 -4.764 1.00 30.14 O ATOM 0 H GLY A 24 -8.651 -3.298 -5.948 1.00 21.25 H new ATOM 0 HA2 GLY A 24 -8.894 -1.024 -6.782 1.00 24.23 H new ATOM 0 HA3 GLY A 24 -10.612 -1.312 -6.979 1.00 24.23 H new ATOM 354 N GLY A 25 -9.749 -1.860 -3.928 1.00 20.52 N ATOM 355 CA GLY A 25 -9.830 -1.408 -2.540 1.00 52.43 C ATOM 356 C GLY A 25 -8.649 -0.519 -2.158 1.00 75.33 C ATOM 357 O GLY A 25 -7.525 -0.764 -2.596 1.00 0.43 O ATOM 0 H GLY A 25 -9.492 -2.840 -4.042 1.00 20.52 H new ATOM 0 HA2 GLY A 25 -10.760 -0.859 -2.391 1.00 52.43 H new ATOM 0 HA3 GLY A 25 -9.861 -2.273 -1.878 1.00 52.43 H new ATOM 361 N TYR A 26 -8.890 0.504 -1.339 1.00 23.01 N ATOM 362 CA TYR A 26 -7.854 1.496 -1.009 1.00 35.32 C ATOM 363 C TYR A 26 -7.695 1.717 0.509 1.00 2.11 C ATOM 364 O TYR A 26 -8.674 1.921 1.226 1.00 72.25 O ATOM 365 CB TYR A 26 -8.185 2.824 -1.703 1.00 35.44 C ATOM 366 CG TYR A 26 -7.321 3.989 -1.252 1.00 10.40 C ATOM 367 CD1 TYR A 26 -6.003 4.113 -1.677 1.00 12.21 C ATOM 368 CD2 TYR A 26 -7.822 4.956 -0.386 1.00 44.23 C ATOM 369 CE1 TYR A 26 -5.218 5.167 -1.257 1.00 54.53 C ATOM 370 CE2 TYR A 26 -7.040 6.010 0.037 1.00 31.33 C ATOM 371 CZ TYR A 26 -5.740 6.111 -0.400 1.00 3.31 C ATOM 372 OH TYR A 26 -4.958 7.162 0.021 1.00 54.24 O ATOM 0 H TYR A 26 -9.790 0.672 -0.890 1.00 23.01 H new ATOM 0 HA TYR A 26 -6.902 1.106 -1.368 1.00 35.32 H new ATOM 0 HB2 TYR A 26 -8.073 2.697 -2.780 1.00 35.44 H new ATOM 0 HB3 TYR A 26 -9.231 3.068 -1.518 1.00 35.44 H new ATOM 0 HD1 TYR A 26 -5.588 3.374 -2.346 1.00 12.21 H new ATOM 0 HD2 TYR A 26 -8.842 4.880 -0.039 1.00 44.23 H new ATOM 0 HE1 TYR A 26 -4.197 5.252 -1.599 1.00 54.53 H new ATOM 0 HE2 TYR A 26 -7.446 6.752 0.708 1.00 31.33 H new ATOM 0 HH TYR A 26 -4.815 7.096 0.988 1.00 54.24 H new ATOM 382 N LEU A 27 -6.441 1.692 0.977 1.00 43.52 N ATOM 383 CA LEU A 27 -6.104 1.961 2.386 1.00 24.23 C ATOM 384 C LEU A 27 -4.801 2.780 2.502 1.00 3.34 C ATOM 385 O LEU A 27 -3.958 2.753 1.604 1.00 64.55 O ATOM 386 CB LEU A 27 -5.929 0.642 3.160 1.00 12.20 C ATOM 387 CG LEU A 27 -7.186 -0.236 3.284 1.00 10.13 C ATOM 388 CD1 LEU A 27 -6.852 -1.558 3.971 1.00 2.20 C ATOM 389 CD2 LEU A 27 -8.278 0.498 4.052 1.00 24.11 C ATOM 0 H LEU A 27 -5.631 1.485 0.393 1.00 43.52 H new ATOM 0 HA LEU A 27 -6.927 2.535 2.813 1.00 24.23 H new ATOM 0 HB2 LEU A 27 -5.148 0.058 2.673 1.00 12.20 H new ATOM 0 HB3 LEU A 27 -5.573 0.876 4.163 1.00 12.20 H new ATOM 0 HG LEU A 27 -7.553 -0.451 2.280 1.00 10.13 H new ATOM 0 HD11 LEU A 27 -7.754 -2.165 4.050 1.00 2.20 H new ATOM 0 HD12 LEU A 27 -6.104 -2.093 3.386 1.00 2.20 H new ATOM 0 HD13 LEU A 27 -6.460 -1.361 4.969 1.00 2.20 H new ATOM 0 HD21 LEU A 27 -9.159 -0.139 4.129 1.00 24.11 H new ATOM 0 HD22 LEU A 27 -7.918 0.743 5.051 1.00 24.11 H new ATOM 0 HD23 LEU A 27 -8.539 1.416 3.525 1.00 24.11 H new ATOM 401 N CYS A 28 -4.644 3.505 3.613 1.00 0.34 N ATOM 402 CA CYS A 28 -3.372 4.182 3.938 1.00 31.34 C ATOM 403 C CYS A 28 -2.828 3.716 5.296 1.00 35.41 C ATOM 404 O CYS A 28 -3.541 3.734 6.302 1.00 73.32 O ATOM 405 CB CYS A 28 -3.526 5.712 3.952 1.00 2.40 C ATOM 406 SG CYS A 28 -3.523 6.488 2.302 1.00 73.40 S ATOM 0 H CYS A 28 -5.379 3.642 4.307 1.00 0.34 H new ATOM 0 HA CYS A 28 -2.665 3.911 3.154 1.00 31.34 H new ATOM 0 HB2 CYS A 28 -4.458 5.966 4.457 1.00 2.40 H new ATOM 0 HB3 CYS A 28 -2.716 6.141 4.542 1.00 2.40 H new ATOM 411 N LEU A 29 -1.562 3.303 5.322 1.00 23.21 N ATOM 412 CA LEU A 29 -0.915 2.855 6.563 1.00 42.02 C ATOM 413 C LEU A 29 0.209 3.816 6.987 1.00 52.10 C ATOM 414 O LEU A 29 0.875 4.414 6.140 1.00 41.03 O ATOM 415 CB LEU A 29 -0.353 1.435 6.391 1.00 52.24 C ATOM 416 CG LEU A 29 -1.398 0.335 6.133 1.00 73.53 C ATOM 417 CD1 LEU A 29 -0.728 -1.035 6.025 1.00 54.34 C ATOM 418 CD2 LEU A 29 -2.466 0.332 7.228 1.00 33.25 C ATOM 0 H LEU A 29 -0.960 3.268 4.499 1.00 23.21 H new ATOM 0 HA LEU A 29 -1.671 2.849 7.348 1.00 42.02 H new ATOM 0 HB2 LEU A 29 0.355 1.441 5.562 1.00 52.24 H new ATOM 0 HB3 LEU A 29 0.209 1.175 7.288 1.00 52.24 H new ATOM 0 HG LEU A 29 -1.888 0.549 5.183 1.00 73.53 H new ATOM 0 HD11 LEU A 29 -1.486 -1.797 5.843 1.00 54.34 H new ATOM 0 HD12 LEU A 29 -0.015 -1.027 5.201 1.00 54.34 H new ATOM 0 HD13 LEU A 29 -0.205 -1.259 6.955 1.00 54.34 H new ATOM 0 HD21 LEU A 29 -3.194 -0.454 7.024 1.00 33.25 H new ATOM 0 HD22 LEU A 29 -1.996 0.150 8.194 1.00 33.25 H new ATOM 0 HD23 LEU A 29 -2.971 1.298 7.247 1.00 33.25 H new ATOM 430 N PRO A 30 0.439 3.970 8.309 1.00 34.02 N ATOM 431 CA PRO A 30 1.478 4.875 8.834 1.00 21.33 C ATOM 432 C PRO A 30 2.903 4.442 8.447 1.00 71.21 C ATOM 433 O PRO A 30 3.163 3.268 8.185 1.00 43.11 O ATOM 434 CB PRO A 30 1.284 4.804 10.358 1.00 54.22 C ATOM 435 CG PRO A 30 0.595 3.503 10.595 1.00 50.21 C ATOM 436 CD PRO A 30 -0.288 3.281 9.394 1.00 44.20 C ATOM 0 HA PRO A 30 1.376 5.880 8.425 1.00 21.33 H new ATOM 0 HB2 PRO A 30 2.240 4.846 10.881 1.00 54.22 H new ATOM 0 HB3 PRO A 30 0.686 5.640 10.720 1.00 54.22 H new ATOM 0 HG2 PRO A 30 1.316 2.693 10.705 1.00 50.21 H new ATOM 0 HG3 PRO A 30 0.007 3.533 11.512 1.00 50.21 H new ATOM 0 HD2 PRO A 30 -0.419 2.220 9.181 1.00 44.20 H new ATOM 0 HD3 PRO A 30 -1.283 3.701 9.542 1.00 44.20 H new ATOM 444 N ARG A 31 3.833 5.395 8.451 1.00 1.13 N ATOM 445 CA ARG A 31 5.210 5.145 8.005 1.00 71.22 C ATOM 446 C ARG A 31 6.056 4.452 9.097 1.00 71.23 C ATOM 447 O ARG A 31 7.280 4.350 8.980 1.00 62.10 O ATOM 448 CB ARG A 31 5.866 6.471 7.583 1.00 52.03 C ATOM 449 CG ARG A 31 7.194 6.303 6.847 1.00 5.44 C ATOM 450 CD ARG A 31 7.837 7.643 6.503 1.00 32.54 C ATOM 451 NE ARG A 31 9.002 7.467 5.645 1.00 12.31 N ATOM 452 CZ ARG A 31 9.934 8.359 5.462 1.00 21.40 C ATOM 453 NH1 ARG A 31 9.918 9.489 6.098 1.00 71.43 N ATOM 454 NH2 ARG A 31 10.906 8.103 4.653 1.00 40.40 N ATOM 0 H ARG A 31 3.661 6.352 8.759 1.00 1.13 H new ATOM 0 HA ARG A 31 5.168 4.468 7.152 1.00 71.22 H new ATOM 0 HB2 ARG A 31 5.175 7.018 6.942 1.00 52.03 H new ATOM 0 HB3 ARG A 31 6.030 7.082 8.471 1.00 52.03 H new ATOM 0 HG2 ARG A 31 7.879 5.722 7.465 1.00 5.44 H new ATOM 0 HG3 ARG A 31 7.030 5.735 5.931 1.00 5.44 H new ATOM 0 HD2 ARG A 31 7.108 8.281 6.003 1.00 32.54 H new ATOM 0 HD3 ARG A 31 8.132 8.153 7.420 1.00 32.54 H new ATOM 0 HE ARG A 31 9.095 6.579 5.151 1.00 12.31 H new ATOM 0 HH11 ARG A 31 9.166 9.693 6.756 1.00 71.43 H new ATOM 0 HH12 ARG A 31 10.657 10.174 5.940 1.00 71.43 H new ATOM 0 HH21 ARG A 31 10.940 7.209 4.163 1.00 40.40 H new ATOM 0 HH22 ARG A 31 11.640 8.795 4.503 1.00 40.40 H new ATOM 468 N SER A 32 5.404 3.982 10.163 1.00 14.43 N ATOM 469 CA SER A 32 6.097 3.225 11.222 1.00 14.51 C ATOM 470 C SER A 32 6.683 1.922 10.660 1.00 4.40 C ATOM 471 O SER A 32 7.748 1.467 11.079 1.00 71.14 O ATOM 472 CB SER A 32 5.138 2.907 12.379 1.00 1.42 C ATOM 473 OG SER A 32 4.067 2.070 11.957 1.00 52.41 O ATOM 0 H SER A 32 4.404 4.108 10.320 1.00 14.43 H new ATOM 0 HA SER A 32 6.911 3.844 11.600 1.00 14.51 H new ATOM 0 HB2 SER A 32 5.687 2.418 13.184 1.00 1.42 H new ATOM 0 HB3 SER A 32 4.737 3.835 12.785 1.00 1.42 H new ATOM 0 HG SER A 32 3.477 1.886 12.717 1.00 52.41 H new ATOM 479 N ALA A 33 5.966 1.322 9.714 1.00 5.04 N ATOM 480 CA ALA A 33 6.456 0.158 8.978 1.00 32.34 C ATOM 481 C ALA A 33 6.768 0.539 7.524 1.00 4.20 C ATOM 482 O ALA A 33 5.869 0.871 6.758 1.00 61.02 O ATOM 483 CB ALA A 33 5.429 -0.968 9.026 1.00 44.31 C ATOM 0 H ALA A 33 5.033 1.626 9.436 1.00 5.04 H new ATOM 0 HA ALA A 33 7.375 -0.191 9.448 1.00 32.34 H new ATOM 0 HB1 ALA A 33 5.807 -1.829 8.474 1.00 44.31 H new ATOM 0 HB2 ALA A 33 5.249 -1.252 10.063 1.00 44.31 H new ATOM 0 HB3 ALA A 33 4.496 -0.629 8.576 1.00 44.31 H new ATOM 489 N ALA A 34 8.045 0.499 7.155 1.00 54.15 N ATOM 490 CA ALA A 34 8.481 0.918 5.815 1.00 54.23 C ATOM 491 C ALA A 34 8.476 -0.242 4.805 1.00 63.50 C ATOM 492 O ALA A 34 8.634 -1.408 5.171 1.00 34.25 O ATOM 493 CB ALA A 34 9.869 1.546 5.897 1.00 55.43 C ATOM 0 H ALA A 34 8.801 0.181 7.762 1.00 54.15 H new ATOM 0 HA ALA A 34 7.765 1.655 5.453 1.00 54.23 H new ATOM 0 HB1 ALA A 34 10.188 1.855 4.902 1.00 55.43 H new ATOM 0 HB2 ALA A 34 9.837 2.415 6.554 1.00 55.43 H new ATOM 0 HB3 ALA A 34 10.575 0.817 6.294 1.00 55.43 H new ATOM 499 N VAL A 35 8.319 0.094 3.523 1.00 55.10 N ATOM 500 CA VAL A 35 8.322 -0.905 2.442 1.00 22.50 C ATOM 501 C VAL A 35 9.752 -1.271 1.992 1.00 43.34 C ATOM 502 O VAL A 35 9.982 -1.612 0.830 1.00 11.43 O ATOM 503 CB VAL A 35 7.513 -0.402 1.217 1.00 11.31 C ATOM 504 CG1 VAL A 35 6.032 -0.275 1.564 1.00 34.54 C ATOM 505 CG2 VAL A 35 8.071 0.926 0.702 1.00 72.33 C ATOM 0 H VAL A 35 8.187 1.053 3.203 1.00 55.10 H new ATOM 0 HA VAL A 35 7.850 -1.800 2.847 1.00 22.50 H new ATOM 0 HB VAL A 35 7.612 -1.138 0.419 1.00 11.31 H new ATOM 0 HG11 VAL A 35 5.483 0.079 0.691 1.00 34.54 H new ATOM 0 HG12 VAL A 35 5.644 -1.248 1.866 1.00 34.54 H new ATOM 0 HG13 VAL A 35 5.910 0.435 2.382 1.00 34.54 H new ATOM 0 HG21 VAL A 35 7.487 1.258 -0.157 1.00 72.33 H new ATOM 0 HG22 VAL A 35 8.013 1.675 1.491 1.00 72.33 H new ATOM 0 HG23 VAL A 35 9.111 0.793 0.404 1.00 72.33 H new ATOM 515 N ILE A 36 10.699 -1.236 2.932 1.00 20.31 N ATOM 516 CA ILE A 36 12.109 -1.545 2.641 1.00 44.21 C ATOM 517 C ILE A 36 12.332 -3.037 2.320 1.00 63.41 C ATOM 518 O ILE A 36 11.414 -3.850 2.420 1.00 54.15 O ATOM 519 CB ILE A 36 13.046 -1.096 3.808 1.00 64.24 C ATOM 520 CG1 ILE A 36 12.477 -1.481 5.197 1.00 72.12 C ATOM 521 CG2 ILE A 36 13.292 0.410 3.737 1.00 50.11 C ATOM 522 CD1 ILE A 36 12.446 -2.970 5.484 1.00 51.04 C ATOM 0 H ILE A 36 10.518 -0.996 3.907 1.00 20.31 H new ATOM 0 HA ILE A 36 12.368 -0.975 1.749 1.00 44.21 H new ATOM 0 HB ILE A 36 13.992 -1.624 3.687 1.00 64.24 H new ATOM 0 HG12 ILE A 36 13.073 -0.990 5.966 1.00 72.12 H new ATOM 0 HG13 ILE A 36 11.463 -1.089 5.280 1.00 72.12 H new ATOM 0 HG21 ILE A 36 13.946 0.711 4.555 1.00 50.11 H new ATOM 0 HG22 ILE A 36 13.763 0.657 2.786 1.00 50.11 H new ATOM 0 HG23 ILE A 36 12.342 0.938 3.819 1.00 50.11 H new ATOM 0 HD11 ILE A 36 12.032 -3.140 6.478 1.00 51.04 H new ATOM 0 HD12 ILE A 36 11.825 -3.471 4.742 1.00 51.04 H new ATOM 0 HD13 ILE A 36 13.459 -3.370 5.439 1.00 51.04 H new ATOM 534 N ASN A 37 13.558 -3.390 1.942 1.00 21.14 N ATOM 535 CA ASN A 37 13.886 -4.769 1.556 1.00 72.13 C ATOM 536 C ASN A 37 13.862 -5.733 2.759 1.00 62.23 C ATOM 537 O ASN A 37 14.881 -5.971 3.411 1.00 23.32 O ATOM 538 CB ASN A 37 15.249 -4.803 0.849 1.00 31.12 C ATOM 539 CG ASN A 37 16.342 -4.121 1.658 1.00 2.05 C ATOM 540 OD1 ASN A 37 16.515 -2.909 1.584 1.00 53.54 O ATOM 541 ND2 ASN A 37 17.090 -4.884 2.428 1.00 22.11 N ATOM 0 H ASN A 37 14.345 -2.743 1.893 1.00 21.14 H new ATOM 0 HA ASN A 37 13.117 -5.114 0.865 1.00 72.13 H new ATOM 0 HB2 ASN A 37 15.532 -5.839 0.663 1.00 31.12 H new ATOM 0 HB3 ASN A 37 15.163 -4.316 -0.122 1.00 31.12 H new ATOM 0 HD21 ASN A 37 17.838 -4.470 2.984 1.00 22.11 H new ATOM 0 HD22 ASN A 37 16.921 -5.889 2.468 1.00 22.11 H new ATOM 548 N ASP A 38 12.685 -6.269 3.058 1.00 32.25 N ATOM 549 CA ASP A 38 12.527 -7.246 4.139 1.00 1.32 C ATOM 550 C ASP A 38 11.304 -8.139 3.889 1.00 40.04 C ATOM 551 O ASP A 38 10.238 -7.655 3.526 1.00 15.23 O ATOM 552 CB ASP A 38 12.401 -6.529 5.492 1.00 55.00 C ATOM 553 CG ASP A 38 12.257 -7.495 6.658 1.00 24.33 C ATOM 554 OD1 ASP A 38 13.184 -8.299 6.884 1.00 41.22 O ATOM 555 OD2 ASP A 38 11.231 -7.444 7.370 1.00 55.41 O ATOM 0 H ASP A 38 11.820 -6.045 2.567 1.00 32.25 H new ATOM 0 HA ASP A 38 13.413 -7.880 4.162 1.00 1.32 H new ATOM 0 HB2 ASP A 38 13.280 -5.904 5.650 1.00 55.00 H new ATOM 0 HB3 ASP A 38 11.537 -5.865 5.467 1.00 55.00 H new ATOM 560 N LEU A 39 11.466 -9.444 4.078 1.00 32.42 N ATOM 561 CA LEU A 39 10.376 -10.404 3.872 1.00 74.42 C ATOM 562 C LEU A 39 10.548 -11.623 4.789 1.00 53.52 C ATOM 563 O LEU A 39 11.669 -11.990 5.141 1.00 74.33 O ATOM 564 CB LEU A 39 10.254 -10.813 2.375 1.00 3.30 C ATOM 565 CG LEU A 39 11.455 -11.535 1.697 1.00 33.33 C ATOM 566 CD1 LEU A 39 12.772 -10.786 1.897 1.00 72.51 C ATOM 567 CD2 LEU A 39 11.579 -12.982 2.164 1.00 62.15 C ATOM 0 H LEU A 39 12.345 -9.868 4.375 1.00 32.42 H new ATOM 0 HA LEU A 39 9.438 -9.918 4.142 1.00 74.42 H new ATOM 0 HB2 LEU A 39 9.382 -11.460 2.279 1.00 3.30 H new ATOM 0 HB3 LEU A 39 10.045 -9.910 1.802 1.00 3.30 H new ATOM 0 HG LEU A 39 11.245 -11.542 0.628 1.00 33.33 H new ATOM 0 HD11 LEU A 39 13.578 -11.330 1.405 1.00 72.51 H new ATOM 0 HD12 LEU A 39 12.692 -9.788 1.466 1.00 72.51 H new ATOM 0 HD13 LEU A 39 12.986 -10.705 2.963 1.00 72.51 H new ATOM 0 HD21 LEU A 39 12.428 -13.453 1.669 1.00 62.15 H new ATOM 0 HD22 LEU A 39 11.730 -13.004 3.243 1.00 62.15 H new ATOM 0 HD23 LEU A 39 10.667 -13.524 1.914 1.00 62.15 H new ATOM 579 N HIS A 40 9.435 -12.221 5.216 1.00 73.13 N ATOM 580 CA HIS A 40 9.478 -13.377 6.125 1.00 22.23 C ATOM 581 C HIS A 40 8.458 -14.457 5.727 1.00 75.23 C ATOM 582 O HIS A 40 8.828 -15.531 5.250 1.00 73.54 O ATOM 583 CB HIS A 40 9.223 -12.923 7.573 1.00 5.52 C ATOM 584 CG HIS A 40 10.206 -11.902 8.062 1.00 33.04 C ATOM 585 ND1 HIS A 40 11.348 -12.227 8.761 1.00 70.23 N ATOM 586 CD2 HIS A 40 10.224 -10.553 7.933 1.00 52.13 C ATOM 587 CE1 HIS A 40 12.025 -11.130 9.030 1.00 71.33 C ATOM 588 NE2 HIS A 40 11.369 -10.101 8.539 1.00 21.33 N ATOM 0 H HIS A 40 8.494 -11.929 4.951 1.00 73.13 H new ATOM 0 HA HIS A 40 10.473 -13.816 6.050 1.00 22.23 H new ATOM 0 HB2 HIS A 40 8.217 -12.510 7.644 1.00 5.52 H new ATOM 0 HB3 HIS A 40 9.258 -13.793 8.229 1.00 5.52 H new ATOM 0 HD2 HIS A 40 9.476 -9.946 7.444 1.00 52.13 H new ATOM 0 HE1 HIS A 40 12.962 -11.083 9.564 1.00 71.33 H new ATOM 0 HE2 HIS A 40 11.663 -9.126 8.599 1.00 21.33 H new ATOM 597 N GLY A 41 7.173 -14.162 5.913 1.00 42.22 N ATOM 598 CA GLY A 41 6.132 -15.157 5.661 1.00 64.32 C ATOM 599 C GLY A 41 6.185 -16.319 6.653 1.00 62.34 C ATOM 600 O GLY A 41 5.647 -16.222 7.759 1.00 33.35 O ATOM 0 H GLY A 41 6.831 -13.256 6.233 1.00 42.22 H new ATOM 0 HA2 GLY A 41 5.154 -14.678 5.718 1.00 64.32 H new ATOM 0 HA3 GLY A 41 6.240 -15.543 4.647 1.00 64.32 H new ATOM 604 N GLU A 42 6.844 -17.413 6.262 1.00 24.12 N ATOM 605 CA GLU A 42 7.020 -18.578 7.144 1.00 24.31 C ATOM 606 C GLU A 42 7.995 -19.609 6.540 1.00 71.31 C ATOM 607 O GLU A 42 7.768 -20.132 5.450 1.00 44.14 O ATOM 608 CB GLU A 42 5.666 -19.253 7.439 1.00 71.33 C ATOM 609 CG GLU A 42 4.935 -19.750 6.196 1.00 51.43 C ATOM 610 CD GLU A 42 3.668 -20.521 6.525 1.00 41.04 C ATOM 611 OE1 GLU A 42 3.774 -21.675 6.989 1.00 61.13 O ATOM 612 OE2 GLU A 42 2.562 -19.983 6.310 1.00 54.14 O ATOM 0 H GLU A 42 7.266 -17.520 5.340 1.00 24.12 H new ATOM 0 HA GLU A 42 7.447 -18.211 8.077 1.00 24.31 H new ATOM 0 HB2 GLU A 42 5.831 -20.095 8.112 1.00 71.33 H new ATOM 0 HB3 GLU A 42 5.026 -18.545 7.965 1.00 71.33 H new ATOM 0 HG2 GLU A 42 4.683 -18.898 5.564 1.00 51.43 H new ATOM 0 HG3 GLU A 42 5.603 -20.389 5.618 1.00 51.43 H new ATOM 619 N GLY A 43 9.089 -19.877 7.254 1.00 4.33 N ATOM 620 CA GLY A 43 10.036 -20.923 6.856 1.00 0.32 C ATOM 621 C GLY A 43 10.596 -20.774 5.434 1.00 52.24 C ATOM 622 O GLY A 43 11.394 -19.871 5.170 1.00 72.33 O ATOM 0 H GLY A 43 9.343 -19.385 8.111 1.00 4.33 H new ATOM 0 HA2 GLY A 43 10.868 -20.929 7.561 1.00 0.32 H new ATOM 0 HA3 GLY A 43 9.542 -21.891 6.938 1.00 0.32 H new ATOM 626 N PRO A 44 10.214 -21.675 4.500 1.00 24.31 N ATOM 627 CA PRO A 44 10.717 -21.663 3.121 1.00 32.02 C ATOM 628 C PRO A 44 9.889 -20.780 2.162 1.00 64.13 C ATOM 629 O PRO A 44 8.661 -20.892 2.099 1.00 13.14 O ATOM 630 CB PRO A 44 10.600 -23.139 2.729 1.00 64.53 C ATOM 631 CG PRO A 44 9.392 -23.632 3.464 1.00 15.32 C ATOM 632 CD PRO A 44 9.268 -22.790 4.718 1.00 4.43 C ATOM 0 HA PRO A 44 11.721 -21.243 3.055 1.00 32.02 H new ATOM 0 HB2 PRO A 44 10.483 -23.255 1.652 1.00 64.53 H new ATOM 0 HB3 PRO A 44 11.492 -23.697 3.014 1.00 64.53 H new ATOM 0 HG2 PRO A 44 8.499 -23.539 2.846 1.00 15.32 H new ATOM 0 HG3 PRO A 44 9.497 -24.687 3.716 1.00 15.32 H new ATOM 0 HD2 PRO A 44 8.249 -22.427 4.855 1.00 4.43 H new ATOM 0 HD3 PRO A 44 9.525 -23.362 5.609 1.00 4.43 H new ATOM 640 N PRO A 45 10.552 -19.891 1.397 1.00 63.32 N ATOM 641 CA PRO A 45 9.879 -19.075 0.373 1.00 5.25 C ATOM 642 C PRO A 45 9.578 -19.875 -0.912 1.00 23.42 C ATOM 643 O PRO A 45 10.257 -20.861 -1.215 1.00 23.11 O ATOM 644 CB PRO A 45 10.902 -17.966 0.096 1.00 24.25 C ATOM 645 CG PRO A 45 12.226 -18.602 0.361 1.00 15.42 C ATOM 646 CD PRO A 45 11.998 -19.597 1.475 1.00 55.23 C ATOM 0 HA PRO A 45 8.907 -18.709 0.705 1.00 5.25 H new ATOM 0 HB2 PRO A 45 10.832 -17.609 -0.932 1.00 24.25 H new ATOM 0 HB3 PRO A 45 10.739 -17.105 0.744 1.00 24.25 H new ATOM 0 HG2 PRO A 45 12.606 -19.098 -0.532 1.00 15.42 H new ATOM 0 HG3 PRO A 45 12.966 -17.856 0.651 1.00 15.42 H new ATOM 0 HD2 PRO A 45 12.597 -20.497 1.336 1.00 55.23 H new ATOM 0 HD3 PRO A 45 12.269 -19.180 2.445 1.00 55.23 H new ATOM 654 N PRO A 46 8.547 -19.467 -1.683 1.00 24.00 N ATOM 655 CA PRO A 46 8.185 -20.139 -2.947 1.00 31.51 C ATOM 656 C PRO A 46 9.300 -20.058 -4.008 1.00 50.10 C ATOM 657 O PRO A 46 10.091 -19.111 -4.012 1.00 11.15 O ATOM 658 CB PRO A 46 6.932 -19.375 -3.421 1.00 43.35 C ATOM 659 CG PRO A 46 6.433 -18.653 -2.213 1.00 51.22 C ATOM 660 CD PRO A 46 7.649 -18.338 -1.386 1.00 23.31 C ATOM 0 HA PRO A 46 8.019 -21.206 -2.798 1.00 31.51 H new ATOM 0 HB2 PRO A 46 7.176 -18.679 -4.223 1.00 43.35 H new ATOM 0 HB3 PRO A 46 6.178 -20.059 -3.811 1.00 43.35 H new ATOM 0 HG2 PRO A 46 5.905 -17.741 -2.494 1.00 51.22 H new ATOM 0 HG3 PRO A 46 5.729 -19.269 -1.653 1.00 51.22 H new ATOM 0 HD2 PRO A 46 8.093 -17.383 -1.667 1.00 23.31 H new ATOM 0 HD3 PRO A 46 7.412 -18.279 -0.324 1.00 23.31 H new ATOM 668 N PRO A 47 9.374 -21.045 -4.933 1.00 54.11 N ATOM 669 CA PRO A 47 10.391 -21.055 -6.005 1.00 42.14 C ATOM 670 C PRO A 47 10.371 -19.763 -6.837 1.00 31.14 C ATOM 671 O PRO A 47 11.415 -19.256 -7.257 1.00 11.33 O ATOM 672 CB PRO A 47 10.002 -22.273 -6.869 1.00 2.35 C ATOM 673 CG PRO A 47 8.604 -22.618 -6.461 1.00 54.44 C ATOM 674 CD PRO A 47 8.488 -22.222 -5.015 1.00 61.23 C ATOM 0 HA PRO A 47 11.403 -21.117 -5.606 1.00 42.14 H new ATOM 0 HB2 PRO A 47 10.054 -22.034 -7.931 1.00 2.35 H new ATOM 0 HB3 PRO A 47 10.679 -23.109 -6.697 1.00 2.35 H new ATOM 0 HG2 PRO A 47 7.876 -22.084 -7.072 1.00 54.44 H new ATOM 0 HG3 PRO A 47 8.410 -23.683 -6.591 1.00 54.44 H new ATOM 0 HD2 PRO A 47 7.461 -21.977 -4.743 1.00 61.23 H new ATOM 0 HD3 PRO A 47 8.812 -23.021 -4.348 1.00 61.23 H new ATOM 682 N VAL A 48 9.168 -19.239 -7.076 1.00 41.31 N ATOM 683 CA VAL A 48 8.994 -17.946 -7.746 1.00 72.42 C ATOM 684 C VAL A 48 8.448 -16.901 -6.753 1.00 1.40 C ATOM 685 O VAL A 48 7.255 -16.895 -6.447 1.00 64.10 O ATOM 686 CB VAL A 48 8.018 -18.061 -8.950 1.00 23.25 C ATOM 687 CG1 VAL A 48 7.941 -16.740 -9.718 1.00 41.41 C ATOM 688 CG2 VAL A 48 8.425 -19.210 -9.875 1.00 52.03 C ATOM 0 H VAL A 48 8.293 -19.693 -6.814 1.00 41.31 H new ATOM 0 HA VAL A 48 9.970 -17.632 -8.115 1.00 72.42 H new ATOM 0 HB VAL A 48 7.024 -18.281 -8.559 1.00 23.25 H new ATOM 0 HG11 VAL A 48 7.252 -16.846 -10.556 1.00 41.41 H new ATOM 0 HG12 VAL A 48 7.586 -15.953 -9.053 1.00 41.41 H new ATOM 0 HG13 VAL A 48 8.931 -16.479 -10.093 1.00 41.41 H new ATOM 0 HG21 VAL A 48 7.727 -19.270 -10.710 1.00 52.03 H new ATOM 0 HG22 VAL A 48 9.431 -19.032 -10.255 1.00 52.03 H new ATOM 0 HG23 VAL A 48 8.408 -20.148 -9.320 1.00 52.03 H new ATOM 698 N PRO A 49 9.322 -16.036 -6.198 1.00 31.54 N ATOM 699 CA PRO A 49 8.922 -14.976 -5.275 1.00 75.51 C ATOM 700 C PRO A 49 8.776 -13.592 -5.951 1.00 51.53 C ATOM 701 O PRO A 49 9.764 -12.886 -6.163 1.00 22.22 O ATOM 702 CB PRO A 49 10.092 -14.980 -4.281 1.00 52.22 C ATOM 703 CG PRO A 49 11.292 -15.420 -5.081 1.00 3.32 C ATOM 704 CD PRO A 49 10.782 -16.048 -6.368 1.00 20.31 C ATOM 0 HA PRO A 49 7.940 -15.150 -4.836 1.00 75.51 H new ATOM 0 HB2 PRO A 49 10.247 -13.990 -3.852 1.00 52.22 H new ATOM 0 HB3 PRO A 49 9.901 -15.661 -3.451 1.00 52.22 H new ATOM 0 HG2 PRO A 49 11.939 -14.570 -5.300 1.00 3.32 H new ATOM 0 HG3 PRO A 49 11.888 -16.136 -4.515 1.00 3.32 H new ATOM 0 HD2 PRO A 49 11.089 -15.476 -7.243 1.00 20.31 H new ATOM 0 HD3 PRO A 49 11.163 -17.061 -6.499 1.00 20.31 H new ATOM 712 N PRO A 50 7.540 -13.183 -6.306 1.00 31.22 N ATOM 713 CA PRO A 50 7.288 -11.861 -6.905 1.00 32.23 C ATOM 714 C PRO A 50 7.229 -10.737 -5.857 1.00 53.43 C ATOM 715 O PRO A 50 7.097 -9.557 -6.189 1.00 71.42 O ATOM 716 CB PRO A 50 5.924 -12.056 -7.572 1.00 35.45 C ATOM 717 CG PRO A 50 5.222 -13.044 -6.699 1.00 72.31 C ATOM 718 CD PRO A 50 6.293 -13.973 -6.173 1.00 41.11 C ATOM 0 HA PRO A 50 8.081 -11.554 -7.587 1.00 32.23 H new ATOM 0 HB2 PRO A 50 5.373 -11.117 -7.632 1.00 35.45 H new ATOM 0 HB3 PRO A 50 6.029 -12.430 -8.590 1.00 35.45 H new ATOM 0 HG2 PRO A 50 4.704 -12.543 -5.881 1.00 72.31 H new ATOM 0 HG3 PRO A 50 4.469 -13.596 -7.262 1.00 72.31 H new ATOM 0 HD2 PRO A 50 6.106 -14.254 -5.137 1.00 41.11 H new ATOM 0 HD3 PRO A 50 6.341 -14.897 -6.750 1.00 41.11 H new ATOM 726 N ALA A 51 7.329 -11.118 -4.585 1.00 4.53 N ATOM 727 CA ALA A 51 7.245 -10.165 -3.478 1.00 73.12 C ATOM 728 C ALA A 51 8.616 -9.886 -2.848 1.00 63.44 C ATOM 729 O ALA A 51 9.171 -10.723 -2.138 1.00 52.12 O ATOM 730 CB ALA A 51 6.271 -10.684 -2.424 1.00 33.30 C ATOM 0 H ALA A 51 7.469 -12.085 -4.294 1.00 4.53 H new ATOM 0 HA ALA A 51 6.880 -9.220 -3.880 1.00 73.12 H new ATOM 0 HB1 ALA A 51 6.211 -9.971 -1.601 1.00 33.30 H new ATOM 0 HB2 ALA A 51 5.284 -10.807 -2.870 1.00 33.30 H new ATOM 0 HB3 ALA A 51 6.621 -11.645 -2.047 1.00 33.30 H new ATOM 736 N GLN A 52 9.178 -8.715 -3.143 1.00 52.00 N ATOM 737 CA GLN A 52 10.382 -8.237 -2.452 1.00 32.41 C ATOM 738 C GLN A 52 10.025 -7.142 -1.436 1.00 10.52 C ATOM 739 O GLN A 52 10.898 -6.571 -0.783 1.00 30.22 O ATOM 740 CB GLN A 52 11.420 -7.720 -3.462 1.00 42.50 C ATOM 741 CG GLN A 52 12.024 -8.815 -4.336 1.00 4.43 C ATOM 742 CD GLN A 52 12.820 -9.840 -3.540 1.00 74.21 C ATOM 743 OE1 GLN A 52 14.019 -9.689 -3.331 1.00 41.40 O ATOM 744 NE2 GLN A 52 12.157 -10.883 -3.078 1.00 34.35 N ATOM 0 H GLN A 52 8.822 -8.077 -3.855 1.00 52.00 H new ATOM 0 HA GLN A 52 10.820 -9.076 -1.912 1.00 32.41 H new ATOM 0 HB2 GLN A 52 10.950 -6.974 -4.103 1.00 42.50 H new ATOM 0 HB3 GLN A 52 12.221 -7.216 -2.921 1.00 42.50 H new ATOM 0 HG2 GLN A 52 11.225 -9.323 -4.876 1.00 4.43 H new ATOM 0 HG3 GLN A 52 12.674 -8.359 -5.083 1.00 4.43 H new ATOM 0 HE21 GLN A 52 11.160 -10.979 -3.270 1.00 34.35 H new ATOM 0 HE22 GLN A 52 12.642 -11.593 -2.529 1.00 34.35 H new ATOM 753 N HIS A 53 8.727 -6.859 -1.316 1.00 75.20 N ATOM 754 CA HIS A 53 8.217 -5.927 -0.307 1.00 41.30 C ATOM 755 C HIS A 53 7.771 -6.691 0.957 1.00 61.41 C ATOM 756 O HIS A 53 7.291 -7.821 0.865 1.00 64.32 O ATOM 757 CB HIS A 53 7.028 -5.123 -0.866 1.00 54.12 C ATOM 758 CG HIS A 53 7.389 -4.092 -1.899 1.00 11.43 C ATOM 759 ND1 HIS A 53 7.705 -4.402 -3.203 1.00 75.13 N ATOM 760 CD2 HIS A 53 7.445 -2.738 -1.820 1.00 44.43 C ATOM 761 CE1 HIS A 53 7.936 -3.292 -3.876 1.00 23.40 C ATOM 762 NE2 HIS A 53 7.781 -2.266 -3.064 1.00 54.13 N ATOM 0 H HIS A 53 8.004 -7.265 -1.910 1.00 75.20 H new ATOM 0 HA HIS A 53 9.021 -5.240 -0.045 1.00 41.30 H new ATOM 0 HB2 HIS A 53 6.312 -5.819 -1.303 1.00 54.12 H new ATOM 0 HB3 HIS A 53 6.524 -4.625 -0.038 1.00 54.12 H new ATOM 0 HD2 HIS A 53 7.259 -2.141 -0.939 1.00 44.43 H new ATOM 0 HE1 HIS A 53 8.207 -3.233 -4.920 1.00 23.40 H new ATOM 0 HE2 HIS A 53 7.892 -1.284 -3.318 1.00 54.13 H new ATOM 771 N PRO A 54 7.909 -6.077 2.147 1.00 63.34 N ATOM 772 CA PRO A 54 7.467 -6.680 3.422 1.00 42.14 C ATOM 773 C PRO A 54 5.963 -6.986 3.441 1.00 73.35 C ATOM 774 O PRO A 54 5.508 -7.877 4.164 1.00 23.24 O ATOM 775 CB PRO A 54 7.824 -5.618 4.478 1.00 13.24 C ATOM 776 CG PRO A 54 7.990 -4.349 3.709 1.00 73.40 C ATOM 777 CD PRO A 54 8.519 -4.754 2.361 1.00 3.43 C ATOM 0 HA PRO A 54 7.948 -7.642 3.598 1.00 42.14 H new ATOM 0 HB2 PRO A 54 7.037 -5.526 5.227 1.00 13.24 H new ATOM 0 HB3 PRO A 54 8.739 -5.881 5.008 1.00 13.24 H new ATOM 0 HG2 PRO A 54 7.041 -3.822 3.614 1.00 73.40 H new ATOM 0 HG3 PRO A 54 8.681 -3.673 4.213 1.00 73.40 H new ATOM 0 HD2 PRO A 54 8.229 -4.046 1.585 1.00 3.43 H new ATOM 0 HD3 PRO A 54 9.608 -4.806 2.354 1.00 3.43 H new ATOM 785 N ASN A 55 5.202 -6.239 2.636 1.00 34.14 N ATOM 786 CA ASN A 55 3.736 -6.289 2.651 1.00 75.12 C ATOM 787 C ASN A 55 3.163 -6.043 4.057 1.00 2.33 C ATOM 788 O ASN A 55 2.549 -6.924 4.662 1.00 31.52 O ATOM 789 CB ASN A 55 3.222 -7.617 2.074 1.00 44.13 C ATOM 790 CG ASN A 55 3.427 -7.703 0.572 1.00 73.20 C ATOM 791 OD1 ASN A 55 4.386 -7.162 0.029 1.00 2.45 O ATOM 792 ND2 ASN A 55 2.515 -8.363 -0.117 1.00 11.13 N ATOM 0 H ASN A 55 5.584 -5.582 1.955 1.00 34.14 H new ATOM 0 HA ASN A 55 3.383 -5.479 2.013 1.00 75.12 H new ATOM 0 HB2 ASN A 55 3.738 -8.446 2.558 1.00 44.13 H new ATOM 0 HB3 ASN A 55 2.162 -7.725 2.302 1.00 44.13 H new ATOM 0 HD21 ASN A 55 2.595 -8.435 -1.131 1.00 11.13 H new ATOM 0 HD22 ASN A 55 1.730 -8.801 0.365 1.00 11.13 H new ATOM 799 N PRO A 56 3.396 -4.829 4.605 1.00 12.41 N ATOM 800 CA PRO A 56 2.799 -4.395 5.882 1.00 61.05 C ATOM 801 C PRO A 56 1.266 -4.364 5.813 1.00 63.44 C ATOM 802 O PRO A 56 0.579 -4.328 6.834 1.00 32.12 O ATOM 803 CB PRO A 56 3.369 -2.982 6.095 1.00 33.12 C ATOM 804 CG PRO A 56 3.802 -2.538 4.738 1.00 62.40 C ATOM 805 CD PRO A 56 4.251 -3.778 4.022 1.00 42.14 C ATOM 0 HA PRO A 56 3.035 -5.077 6.699 1.00 61.05 H new ATOM 0 HB2 PRO A 56 2.617 -2.310 6.510 1.00 33.12 H new ATOM 0 HB3 PRO A 56 4.206 -2.994 6.793 1.00 33.12 H new ATOM 0 HG2 PRO A 56 2.983 -2.055 4.206 1.00 62.40 H new ATOM 0 HG3 PRO A 56 4.611 -1.811 4.805 1.00 62.40 H new ATOM 0 HD2 PRO A 56 4.109 -3.695 2.944 1.00 42.14 H new ATOM 0 HD3 PRO A 56 5.309 -3.980 4.190 1.00 42.14 H new ATOM 813 N CYS A 57 0.741 -4.376 4.589 1.00 63.21 N ATOM 814 CA CYS A 57 -0.705 -4.384 4.360 1.00 40.33 C ATOM 815 C CYS A 57 -1.214 -5.833 4.395 1.00 73.41 C ATOM 816 O CYS A 57 -0.810 -6.649 3.566 1.00 15.24 O ATOM 817 CB CYS A 57 -1.025 -3.761 2.992 1.00 53.44 C ATOM 818 SG CYS A 57 0.086 -2.390 2.513 1.00 11.43 S ATOM 0 H CYS A 57 1.299 -4.380 3.735 1.00 63.21 H new ATOM 0 HA CYS A 57 -1.196 -3.801 5.139 1.00 40.33 H new ATOM 0 HB2 CYS A 57 -0.973 -4.539 2.230 1.00 53.44 H new ATOM 0 HB3 CYS A 57 -2.051 -3.395 3.004 1.00 53.44 H new ATOM 823 N PRO A 58 -2.090 -6.171 5.366 1.00 65.32 N ATOM 824 CA PRO A 58 -2.554 -7.560 5.579 1.00 54.32 C ATOM 825 C PRO A 58 -3.177 -8.203 4.322 1.00 0.11 C ATOM 826 O PRO A 58 -3.715 -7.501 3.461 1.00 11.32 O ATOM 827 CB PRO A 58 -3.608 -7.414 6.691 1.00 1.43 C ATOM 828 CG PRO A 58 -3.250 -6.147 7.394 1.00 20.23 C ATOM 829 CD PRO A 58 -2.703 -5.236 6.331 1.00 62.15 C ATOM 0 HA PRO A 58 -1.724 -8.220 5.832 1.00 54.32 H new ATOM 0 HB2 PRO A 58 -4.615 -7.365 6.277 1.00 1.43 H new ATOM 0 HB3 PRO A 58 -3.584 -8.264 7.372 1.00 1.43 H new ATOM 0 HG2 PRO A 58 -4.122 -5.707 7.877 1.00 20.23 H new ATOM 0 HG3 PRO A 58 -2.511 -6.327 8.174 1.00 20.23 H new ATOM 0 HD2 PRO A 58 -3.489 -4.639 5.869 1.00 62.15 H new ATOM 0 HD3 PRO A 58 -1.970 -4.539 6.737 1.00 62.15 H new ATOM 837 N PRO A 59 -3.116 -9.555 4.215 1.00 60.51 N ATOM 838 CA PRO A 59 -3.687 -10.308 3.081 1.00 35.12 C ATOM 839 C PRO A 59 -5.040 -9.758 2.600 1.00 2.52 C ATOM 840 O PRO A 59 -5.898 -9.390 3.405 1.00 5.24 O ATOM 841 CB PRO A 59 -3.845 -11.712 3.666 1.00 70.00 C ATOM 842 CG PRO A 59 -2.702 -11.839 4.616 1.00 2.24 C ATOM 843 CD PRO A 59 -2.474 -10.459 5.192 1.00 72.43 C ATOM 0 HA PRO A 59 -3.056 -10.255 2.194 1.00 35.12 H new ATOM 0 HB2 PRO A 59 -4.802 -11.827 4.175 1.00 70.00 H new ATOM 0 HB3 PRO A 59 -3.804 -12.475 2.889 1.00 70.00 H new ATOM 0 HG2 PRO A 59 -2.929 -12.557 5.404 1.00 2.24 H new ATOM 0 HG3 PRO A 59 -1.809 -12.199 4.105 1.00 2.24 H new ATOM 0 HD2 PRO A 59 -2.921 -10.360 6.181 1.00 72.43 H new ATOM 0 HD3 PRO A 59 -1.411 -10.241 5.299 1.00 72.43 H new ATOM 851 N GLY A 60 -5.227 -9.718 1.284 1.00 12.22 N ATOM 852 CA GLY A 60 -6.392 -9.053 0.701 1.00 43.05 C ATOM 853 C GLY A 60 -6.025 -7.721 0.055 1.00 52.23 C ATOM 854 O GLY A 60 -6.756 -7.203 -0.791 1.00 21.51 O ATOM 0 H GLY A 60 -4.592 -10.135 0.603 1.00 12.22 H new ATOM 0 HA2 GLY A 60 -6.846 -9.705 -0.045 1.00 43.05 H new ATOM 0 HA3 GLY A 60 -7.140 -8.886 1.476 1.00 43.05 H new ATOM 858 N TYR A 61 -4.889 -7.162 0.473 1.00 15.41 N ATOM 859 CA TYR A 61 -4.342 -5.933 -0.117 1.00 0.14 C ATOM 860 C TYR A 61 -2.839 -6.085 -0.397 1.00 43.43 C ATOM 861 O TYR A 61 -2.169 -6.934 0.190 1.00 52.31 O ATOM 862 CB TYR A 61 -4.585 -4.734 0.812 1.00 30.13 C ATOM 863 CG TYR A 61 -6.050 -4.356 0.946 1.00 70.44 C ATOM 864 CD1 TYR A 61 -6.652 -3.496 0.030 1.00 64.32 C ATOM 865 CD2 TYR A 61 -6.835 -4.863 1.978 1.00 34.02 C ATOM 866 CE1 TYR A 61 -7.985 -3.155 0.141 1.00 74.51 C ATOM 867 CE2 TYR A 61 -8.169 -4.523 2.093 1.00 21.51 C ATOM 868 CZ TYR A 61 -8.738 -3.670 1.172 1.00 41.55 C ATOM 869 OH TYR A 61 -10.066 -3.328 1.283 1.00 14.33 O ATOM 0 H TYR A 61 -4.321 -7.545 1.228 1.00 15.41 H new ATOM 0 HA TYR A 61 -4.855 -5.755 -1.062 1.00 0.14 H new ATOM 0 HB2 TYR A 61 -4.186 -4.964 1.800 1.00 30.13 H new ATOM 0 HB3 TYR A 61 -4.030 -3.875 0.436 1.00 30.13 H new ATOM 0 HD1 TYR A 61 -6.066 -3.089 -0.781 1.00 64.32 H new ATOM 0 HD2 TYR A 61 -6.394 -5.533 2.701 1.00 34.02 H new ATOM 0 HE1 TYR A 61 -8.435 -2.487 -0.578 1.00 74.51 H new ATOM 0 HE2 TYR A 61 -8.763 -4.924 2.901 1.00 21.51 H new ATOM 0 HH TYR A 61 -10.455 -3.776 2.063 1.00 14.33 H new ATOM 879 N GLU A 62 -2.314 -5.255 -1.293 1.00 25.43 N ATOM 880 CA GLU A 62 -0.907 -5.342 -1.702 1.00 61.30 C ATOM 881 C GLU A 62 -0.256 -3.942 -1.769 1.00 63.05 C ATOM 882 O GLU A 62 -0.945 -2.932 -1.940 1.00 23.04 O ATOM 883 CB GLU A 62 -0.820 -6.061 -3.065 1.00 64.11 C ATOM 884 CG GLU A 62 -1.617 -5.374 -4.170 1.00 22.43 C ATOM 885 CD GLU A 62 -1.739 -6.199 -5.442 1.00 12.23 C ATOM 886 OE1 GLU A 62 -2.633 -7.075 -5.511 1.00 21.13 O ATOM 887 OE2 GLU A 62 -0.955 -5.964 -6.387 1.00 52.43 O ATOM 0 H GLU A 62 -2.839 -4.511 -1.753 1.00 25.43 H new ATOM 0 HA GLU A 62 -0.354 -5.916 -0.958 1.00 61.30 H new ATOM 0 HB2 GLU A 62 0.225 -6.123 -3.367 1.00 64.11 H new ATOM 0 HB3 GLU A 62 -1.180 -7.083 -2.951 1.00 64.11 H new ATOM 0 HG2 GLU A 62 -2.616 -5.148 -3.798 1.00 22.43 H new ATOM 0 HG3 GLU A 62 -1.143 -4.422 -4.409 1.00 22.43 H new ATOM 894 N PRO A 63 1.081 -3.856 -1.608 1.00 71.11 N ATOM 895 CA PRO A 63 1.806 -2.572 -1.662 1.00 71.15 C ATOM 896 C PRO A 63 1.812 -1.942 -3.066 1.00 61.30 C ATOM 897 O PRO A 63 2.236 -2.570 -4.045 1.00 53.32 O ATOM 898 CB PRO A 63 3.242 -2.941 -1.236 1.00 44.01 C ATOM 899 CG PRO A 63 3.138 -4.308 -0.643 1.00 31.31 C ATOM 900 CD PRO A 63 1.992 -4.980 -1.345 1.00 23.15 C ATOM 0 HA PRO A 63 1.333 -1.826 -1.023 1.00 71.15 H new ATOM 0 HB2 PRO A 63 3.920 -2.933 -2.090 1.00 44.01 H new ATOM 0 HB3 PRO A 63 3.633 -2.227 -0.512 1.00 44.01 H new ATOM 0 HG2 PRO A 63 4.063 -4.866 -0.785 1.00 31.31 H new ATOM 0 HG3 PRO A 63 2.960 -4.255 0.431 1.00 31.31 H new ATOM 0 HD2 PRO A 63 2.310 -5.469 -2.266 1.00 23.15 H new ATOM 0 HD3 PRO A 63 1.526 -5.744 -0.723 1.00 23.15 H new ATOM 908 N ASP A 64 1.352 -0.696 -3.160 1.00 24.04 N ATOM 909 CA ASP A 64 1.333 0.025 -4.435 1.00 14.03 C ATOM 910 C ASP A 64 2.511 1.006 -4.517 1.00 53.05 C ATOM 911 O ASP A 64 2.726 1.810 -3.604 1.00 3.05 O ATOM 912 CB ASP A 64 0.007 0.776 -4.601 1.00 2.44 C ATOM 913 CG ASP A 64 -0.108 1.453 -5.958 1.00 42.21 C ATOM 914 OD1 ASP A 64 -0.224 0.738 -6.973 1.00 64.23 O ATOM 915 OD2 ASP A 64 -0.095 2.701 -6.016 1.00 44.22 O ATOM 0 H ASP A 64 0.987 -0.163 -2.370 1.00 24.04 H new ATOM 0 HA ASP A 64 1.430 -0.701 -5.243 1.00 14.03 H new ATOM 0 HB2 ASP A 64 -0.821 0.079 -4.474 1.00 2.44 H new ATOM 0 HB3 ASP A 64 -0.084 1.525 -3.815 1.00 2.44 H new ATOM 920 N ASP A 65 3.283 0.932 -5.599 1.00 23.20 N ATOM 921 CA ASP A 65 4.410 1.845 -5.788 1.00 11.41 C ATOM 922 C ASP A 65 4.119 2.848 -6.918 1.00 52.53 C ATOM 923 O ASP A 65 4.138 2.493 -8.100 1.00 34.32 O ATOM 924 CB ASP A 65 5.678 1.047 -6.127 1.00 31.32 C ATOM 925 CG ASP A 65 5.997 -0.031 -5.099 1.00 75.52 C ATOM 926 OD1 ASP A 65 6.408 0.314 -3.971 1.00 12.22 O ATOM 927 OD2 ASP A 65 5.846 -1.233 -5.418 1.00 14.32 O ATOM 0 H ASP A 65 3.152 0.257 -6.352 1.00 23.20 H new ATOM 0 HA ASP A 65 4.561 2.397 -4.860 1.00 11.41 H new ATOM 0 HB2 ASP A 65 5.557 0.583 -7.106 1.00 31.32 H new ATOM 0 HB3 ASP A 65 6.523 1.732 -6.201 1.00 31.32 H new ATOM 932 N GLN A 66 3.838 4.097 -6.551 1.00 64.32 N ATOM 933 CA GLN A 66 3.726 5.188 -7.526 1.00 41.22 C ATOM 934 C GLN A 66 4.766 6.283 -7.245 1.00 42.35 C ATOM 935 O GLN A 66 4.771 6.886 -6.170 1.00 74.10 O ATOM 936 CB GLN A 66 2.296 5.760 -7.557 1.00 60.31 C ATOM 937 CG GLN A 66 1.733 6.191 -6.204 1.00 52.52 C ATOM 938 CD GLN A 66 0.290 6.684 -6.299 1.00 42.41 C ATOM 939 OE1 GLN A 66 -0.139 7.544 -5.537 1.00 12.14 O ATOM 940 NE2 GLN A 66 -0.474 6.134 -7.230 1.00 1.42 N ATOM 0 H GLN A 66 3.683 4.382 -5.584 1.00 64.32 H new ATOM 0 HA GLN A 66 3.935 4.781 -8.515 1.00 41.22 H new ATOM 0 HB2 GLN A 66 2.281 6.619 -8.228 1.00 60.31 H new ATOM 0 HB3 GLN A 66 1.632 5.009 -7.985 1.00 60.31 H new ATOM 0 HG2 GLN A 66 1.781 5.352 -5.510 1.00 52.52 H new ATOM 0 HG3 GLN A 66 2.357 6.983 -5.790 1.00 52.52 H new ATOM 0 HE21 GLN A 66 -0.089 5.421 -7.850 1.00 1.42 H new ATOM 0 HE22 GLN A 66 -1.447 6.423 -7.328 1.00 1.42 H new ATOM 949 N ASP A 67 5.649 6.532 -8.211 1.00 63.31 N ATOM 950 CA ASP A 67 6.736 7.503 -8.032 1.00 14.01 C ATOM 951 C ASP A 67 6.431 8.855 -8.704 1.00 11.20 C ATOM 952 O ASP A 67 6.447 9.900 -8.050 1.00 42.14 O ATOM 953 CB ASP A 67 8.046 6.928 -8.586 1.00 52.00 C ATOM 954 CG ASP A 67 8.512 5.704 -7.813 1.00 52.23 C ATOM 955 OD1 ASP A 67 9.156 5.878 -6.753 1.00 34.12 O ATOM 956 OD2 ASP A 67 8.252 4.568 -8.266 1.00 4.13 O ATOM 0 H ASP A 67 5.636 6.078 -9.124 1.00 63.31 H new ATOM 0 HA ASP A 67 6.834 7.687 -6.962 1.00 14.01 H new ATOM 0 HB2 ASP A 67 7.909 6.662 -9.634 1.00 52.00 H new ATOM 0 HB3 ASP A 67 8.820 7.694 -8.550 1.00 52.00 H new ATOM 961 N SER A 68 6.149 8.835 -10.006 1.00 44.22 N ATOM 962 CA SER A 68 5.974 10.079 -10.779 1.00 21.34 C ATOM 963 C SER A 68 4.529 10.279 -11.253 1.00 73.23 C ATOM 964 O SER A 68 3.848 11.215 -10.827 1.00 41.23 O ATOM 965 CB SER A 68 6.918 10.096 -11.992 1.00 43.02 C ATOM 966 OG SER A 68 8.282 10.089 -11.591 1.00 23.54 O ATOM 0 H SER A 68 6.036 7.980 -10.551 1.00 44.22 H new ATOM 0 HA SER A 68 6.219 10.901 -10.107 1.00 21.34 H new ATOM 0 HB2 SER A 68 6.718 9.229 -12.622 1.00 43.02 H new ATOM 0 HB3 SER A 68 6.720 10.981 -12.596 1.00 43.02 H new ATOM 0 HG SER A 68 8.856 10.098 -12.385 1.00 23.54 H new ATOM 972 N CYS A 69 4.064 9.408 -12.146 1.00 53.10 N ATOM 973 CA CYS A 69 2.731 9.549 -12.755 1.00 62.12 C ATOM 974 C CYS A 69 1.889 8.281 -12.552 1.00 32.23 C ATOM 975 O CYS A 69 2.429 7.179 -12.436 1.00 54.43 O ATOM 976 CB CYS A 69 2.873 9.849 -14.256 1.00 13.12 C ATOM 977 SG CYS A 69 3.985 11.252 -14.630 1.00 11.24 S ATOM 0 H CYS A 69 4.587 8.594 -12.468 1.00 53.10 H new ATOM 0 HA CYS A 69 2.219 10.377 -12.264 1.00 62.12 H new ATOM 0 HB2 CYS A 69 3.246 8.958 -14.761 1.00 13.12 H new ATOM 0 HB3 CYS A 69 1.887 10.060 -14.669 1.00 13.12 H new ATOM 982 N VAL A 70 0.565 8.440 -12.502 1.00 62.11 N ATOM 983 CA VAL A 70 -0.345 7.300 -12.336 1.00 53.23 C ATOM 984 C VAL A 70 -0.775 6.723 -13.696 1.00 31.42 C ATOM 985 O VAL A 70 -0.938 7.456 -14.676 1.00 4.33 O ATOM 986 CB VAL A 70 -1.599 7.686 -11.508 1.00 31.41 C ATOM 987 CG1 VAL A 70 -1.201 8.092 -10.088 1.00 65.54 C ATOM 988 CG2 VAL A 70 -2.388 8.807 -12.191 1.00 44.32 C ATOM 0 H VAL A 70 0.098 9.344 -12.574 1.00 62.11 H new ATOM 0 HA VAL A 70 0.206 6.534 -11.790 1.00 53.23 H new ATOM 0 HB VAL A 70 -2.246 6.811 -11.448 1.00 31.41 H new ATOM 0 HG11 VAL A 70 -2.094 8.359 -9.522 1.00 65.54 H new ATOM 0 HG12 VAL A 70 -0.698 7.258 -9.599 1.00 65.54 H new ATOM 0 HG13 VAL A 70 -0.528 8.948 -10.130 1.00 65.54 H new ATOM 0 HG21 VAL A 70 -3.261 9.057 -11.588 1.00 44.32 H new ATOM 0 HG22 VAL A 70 -1.754 9.688 -12.294 1.00 44.32 H new ATOM 0 HG23 VAL A 70 -2.711 8.475 -13.178 1.00 44.32 H new ATOM 998 N ASP A 71 -0.965 5.405 -13.743 1.00 23.52 N ATOM 999 CA ASP A 71 -1.275 4.697 -14.992 1.00 45.15 C ATOM 1000 C ASP A 71 -2.737 4.194 -15.005 1.00 3.23 C ATOM 1001 O ASP A 71 -3.581 4.802 -15.709 1.00 38.51 O ATOM 1002 CB ASP A 71 -0.290 3.527 -15.161 1.00 2.33 C ATOM 1003 CG ASP A 71 -0.313 2.928 -16.557 1.00 62.23 C ATOM 1004 OD1 ASP A 71 0.281 3.533 -17.475 1.00 24.31 O ATOM 1005 OD2 ASP A 71 -0.912 1.846 -16.742 1.00 12.50 O ATOM 1006 OXT ASP A 71 -3.043 3.213 -14.290 1.00 38.51 O ATOM 0 H ASP A 71 -0.910 4.798 -12.925 1.00 23.52 H new ATOM 0 HA ASP A 71 -1.167 5.387 -15.829 1.00 45.15 H new ATOM 0 HB2 ASP A 71 0.719 3.874 -14.937 1.00 2.33 H new ATOM 0 HB3 ASP A 71 -0.529 2.750 -14.434 1.00 2.33 H new TER 1011 ASP A 71