USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 429 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 46 ASN : amide:sc= -0.309 X(o=-6,f=-5.8!) USER MOD Set 1.2: A 47 HIS : no HD1:sc= -5.72! C(o=-6!,f=-5.8!) USER MOD Set 2.1: A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 43 GLN : amide:sc= -3.37 K(o=-3.4,f=-7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -2.92 K(o=-2.9,f=-1.3) USER MOD Single : A 23 ASN : amide:sc= -0.712 K(o=-0.71,f=-0.07) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.01 X(o=-1,f=-0.81) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 55:sc= -3.31 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -1.51 K(o=-1.5,f=-4.4!) USER MOD Single : A 49 LYS NZ :NH3+ -130:sc= -0.457 (180deg=-2.02!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -81:sc= -4.04! USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ -117:sc=-0.00539 (180deg=-0.923) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 65 N ASP A 6 -12.628 -4.510 7.230 1.00 64.24 N ATOM 66 CA ASP A 6 -12.577 -4.145 8.640 1.00 3.44 C ATOM 67 C ASP A 6 -12.320 -2.650 8.806 1.00 53.25 C ATOM 68 O ASP A 6 -12.783 -2.032 9.765 1.00 41.10 O ATOM 69 CB ASP A 6 -11.487 -4.944 9.357 1.00 15.34 C ATOM 70 CG ASP A 6 -10.127 -4.780 8.708 1.00 33.23 C ATOM 71 OD1 ASP A 6 -9.552 -3.677 8.808 1.00 42.45 O ATOM 72 OD2 ASP A 6 -9.639 -5.756 8.100 1.00 5.32 O ATOM 0 HA ASP A 6 -13.543 -4.381 9.086 1.00 3.44 H new ATOM 0 HB2 ASP A 6 -11.431 -4.624 10.397 1.00 15.34 H new ATOM 0 HB3 ASP A 6 -11.759 -6.000 9.363 1.00 15.34 H new ATOM 77 N CYS A 7 -11.579 -2.074 7.864 1.00 34.45 N ATOM 78 CA CYS A 7 -11.259 -0.653 7.905 1.00 14.44 C ATOM 79 C CYS A 7 -10.792 -0.161 6.538 1.00 14.45 C ATOM 80 O CYS A 7 -10.099 -0.875 5.815 1.00 55.12 O ATOM 81 CB CYS A 7 -10.178 -0.382 8.954 1.00 54.23 C ATOM 82 SG CYS A 7 -9.599 1.345 8.995 1.00 22.32 S ATOM 0 H CYS A 7 -11.189 -2.571 7.063 1.00 34.45 H new ATOM 0 HA CYS A 7 -12.164 -0.110 8.177 1.00 14.44 H new ATOM 0 HB2 CYS A 7 -10.566 -0.647 9.937 1.00 54.23 H new ATOM 0 HB3 CYS A 7 -9.327 -1.035 8.760 1.00 54.23 H new ATOM 87 N GLU A 8 -11.177 1.064 6.193 1.00 13.13 N ATOM 88 CA GLU A 8 -10.798 1.651 4.913 1.00 33.23 C ATOM 89 C GLU A 8 -9.829 2.812 5.113 1.00 50.41 C ATOM 90 O GLU A 8 -10.226 3.943 5.395 1.00 5.33 O ATOM 91 CB GLU A 8 -12.040 2.132 4.160 1.00 12.20 C ATOM 92 CG GLU A 8 -11.738 2.677 2.774 1.00 73.30 C ATOM 93 CD GLU A 8 -12.925 2.575 1.836 1.00 54.00 C ATOM 94 OE1 GLU A 8 -14.073 2.598 2.328 1.00 12.40 O ATOM 95 OE2 GLU A 8 -12.707 2.472 0.611 1.00 72.11 O ATOM 0 H GLU A 8 -11.750 1.668 6.781 1.00 13.13 H new ATOM 0 HA GLU A 8 -10.299 0.882 4.323 1.00 33.23 H new ATOM 0 HB2 GLU A 8 -12.744 1.304 4.070 1.00 12.20 H new ATOM 0 HB3 GLU A 8 -12.533 2.907 4.747 1.00 12.20 H new ATOM 0 HG2 GLU A 8 -11.433 3.720 2.856 1.00 73.30 H new ATOM 0 HG3 GLU A 8 -10.896 2.131 2.349 1.00 73.30 H new ATOM 102 N PRO A 9 -8.527 2.528 4.964 1.00 43.13 N ATOM 103 CA PRO A 9 -7.473 3.535 5.123 1.00 73.01 C ATOM 104 C PRO A 9 -7.479 4.563 3.996 1.00 24.44 C ATOM 105 O PRO A 9 -7.455 4.208 2.818 1.00 61.53 O ATOM 106 CB PRO A 9 -6.185 2.709 5.087 1.00 0.24 C ATOM 107 CG PRO A 9 -6.540 1.487 4.313 1.00 22.11 C ATOM 108 CD PRO A 9 -7.982 1.202 4.627 1.00 34.24 C ATOM 0 HA PRO A 9 -7.598 4.115 6.037 1.00 73.01 H new ATOM 0 HB2 PRO A 9 -5.375 3.259 4.608 1.00 0.24 H new ATOM 0 HB3 PRO A 9 -5.848 2.457 6.093 1.00 0.24 H new ATOM 0 HG2 PRO A 9 -6.398 1.647 3.244 1.00 22.11 H new ATOM 0 HG3 PRO A 9 -5.906 0.647 4.597 1.00 22.11 H new ATOM 0 HD2 PRO A 9 -8.499 0.760 3.775 1.00 34.24 H new ATOM 0 HD3 PRO A 9 -8.082 0.504 5.458 1.00 34.24 H new ATOM 116 N LYS A 10 -7.509 5.839 4.366 1.00 74.41 N ATOM 117 CA LYS A 10 -7.516 6.919 3.387 1.00 41.11 C ATOM 118 C LYS A 10 -6.911 8.190 3.975 1.00 31.12 C ATOM 119 O LYS A 10 -7.149 9.291 3.477 1.00 13.14 O ATOM 120 CB LYS A 10 -8.944 7.195 2.910 1.00 22.53 C ATOM 121 CG LYS A 10 -9.105 7.129 1.401 1.00 4.23 C ATOM 122 CD LYS A 10 -10.401 6.442 1.008 1.00 55.00 C ATOM 123 CE LYS A 10 -11.602 7.351 1.224 1.00 23.25 C ATOM 124 NZ LYS A 10 -12.100 7.926 -0.056 1.00 2.25 N ATOM 0 H LYS A 10 -7.529 6.150 5.337 1.00 74.41 H new ATOM 0 HA LYS A 10 -6.909 6.608 2.536 1.00 41.11 H new ATOM 0 HB2 LYS A 10 -9.618 6.473 3.371 1.00 22.53 H new ATOM 0 HB3 LYS A 10 -9.249 8.182 3.257 1.00 22.53 H new ATOM 0 HG2 LYS A 10 -9.087 8.138 0.988 1.00 4.23 H new ATOM 0 HG3 LYS A 10 -8.261 6.592 0.967 1.00 4.23 H new ATOM 0 HD2 LYS A 10 -10.353 6.144 -0.039 1.00 55.00 H new ATOM 0 HD3 LYS A 10 -10.523 5.531 1.594 1.00 55.00 H new ATOM 0 HE2 LYS A 10 -12.402 6.788 1.705 1.00 23.25 H new ATOM 0 HE3 LYS A 10 -11.329 8.159 1.903 1.00 23.25 H new ATOM 0 HZ1 LYS A 10 -12.918 8.539 0.134 1.00 2.25 H new ATOM 0 HZ2 LYS A 10 -11.345 8.485 -0.503 1.00 2.25 H new ATOM 0 HZ3 LYS A 10 -12.385 7.156 -0.695 1.00 2.25 H new ATOM 138 N LEU A 11 -6.127 8.030 5.036 1.00 51.43 N ATOM 139 CA LEU A 11 -5.486 9.165 5.691 1.00 14.31 C ATOM 140 C LEU A 11 -4.658 8.707 6.887 1.00 21.10 C ATOM 141 O LEU A 11 -5.202 8.284 7.907 1.00 12.15 O ATOM 142 CB LEU A 11 -6.539 10.179 6.144 1.00 62.13 C ATOM 143 CG LEU A 11 -7.815 9.595 6.751 1.00 0.52 C ATOM 144 CD1 LEU A 11 -8.081 10.203 8.120 1.00 64.20 C ATOM 145 CD2 LEU A 11 -9.000 9.825 5.825 1.00 51.23 C ATOM 0 H LEU A 11 -5.920 7.126 5.461 1.00 51.43 H new ATOM 0 HA LEU A 11 -4.819 9.639 4.971 1.00 14.31 H new ATOM 0 HB2 LEU A 11 -6.083 10.844 6.878 1.00 62.13 H new ATOM 0 HB3 LEU A 11 -6.816 10.793 5.287 1.00 62.13 H new ATOM 0 HG LEU A 11 -7.678 8.521 6.873 1.00 0.52 H new ATOM 0 HD11 LEU A 11 -8.993 9.776 8.537 1.00 64.20 H new ATOM 0 HD12 LEU A 11 -7.243 9.987 8.783 1.00 64.20 H new ATOM 0 HD13 LEU A 11 -8.198 11.282 8.022 1.00 64.20 H new ATOM 0 HD21 LEU A 11 -9.899 9.403 6.273 1.00 51.23 H new ATOM 0 HD22 LEU A 11 -9.139 10.895 5.671 1.00 51.23 H new ATOM 0 HD23 LEU A 11 -8.812 9.342 4.866 1.00 51.23 H new ATOM 157 N CYS A 12 -3.339 8.795 6.755 1.00 3.41 N ATOM 158 CA CYS A 12 -2.434 8.392 7.825 1.00 61.24 C ATOM 159 C CYS A 12 -1.043 8.982 7.612 1.00 1.43 C ATOM 160 O CYS A 12 -0.806 9.714 6.650 1.00 72.40 O ATOM 161 CB CYS A 12 -2.346 6.866 7.898 1.00 14.24 C ATOM 162 SG CYS A 12 -1.485 6.102 6.487 1.00 23.32 S ATOM 0 H CYS A 12 -2.872 9.142 5.917 1.00 3.41 H new ATOM 0 HA CYS A 12 -2.831 8.773 8.766 1.00 61.24 H new ATOM 0 HB2 CYS A 12 -1.833 6.586 8.818 1.00 14.24 H new ATOM 0 HB3 CYS A 12 -3.355 6.457 7.959 1.00 14.24 H new ATOM 167 N THR A 13 -0.124 8.660 8.518 1.00 75.12 N ATOM 168 CA THR A 13 1.242 9.158 8.431 1.00 3.32 C ATOM 169 C THR A 13 2.248 8.013 8.451 1.00 34.51 C ATOM 170 O THR A 13 2.056 7.019 9.152 1.00 45.02 O ATOM 171 CB THR A 13 1.562 10.126 9.586 1.00 54.41 C ATOM 172 OG1 THR A 13 0.482 10.140 10.526 1.00 11.24 O ATOM 173 CG2 THR A 13 1.802 11.534 9.061 1.00 33.02 C ATOM 0 H THR A 13 -0.302 8.056 9.320 1.00 75.12 H new ATOM 0 HA THR A 13 1.323 9.693 7.485 1.00 3.32 H new ATOM 0 HB THR A 13 2.470 9.780 10.081 1.00 54.41 H new ATOM 0 HG1 THR A 13 0.693 10.756 11.258 1.00 11.24 H new ATOM 0 HG21 THR A 13 2.026 12.200 9.894 1.00 33.02 H new ATOM 0 HG22 THR A 13 2.643 11.525 8.367 1.00 33.02 H new ATOM 0 HG23 THR A 13 0.909 11.887 8.545 1.00 33.02 H new ATOM 181 N MET A 14 3.319 8.158 7.678 1.00 0.04 N ATOM 182 CA MET A 14 4.356 7.135 7.610 1.00 72.34 C ATOM 183 C MET A 14 5.196 7.126 8.883 1.00 62.14 C ATOM 184 O MET A 14 5.192 8.091 9.647 1.00 43.12 O ATOM 185 CB MET A 14 5.254 7.369 6.393 1.00 13.13 C ATOM 186 CG MET A 14 6.223 8.527 6.568 1.00 52.24 C ATOM 187 SD MET A 14 7.875 7.984 7.042 1.00 5.42 S ATOM 188 CE MET A 14 8.636 9.549 7.471 1.00 74.35 C ATOM 0 H MET A 14 3.492 8.974 7.090 1.00 0.04 H new ATOM 0 HA MET A 14 3.869 6.165 7.512 1.00 72.34 H new ATOM 0 HB2 MET A 14 5.820 6.460 6.189 1.00 13.13 H new ATOM 0 HB3 MET A 14 4.628 7.558 5.521 1.00 13.13 H new ATOM 0 HG2 MET A 14 6.283 9.089 5.636 1.00 52.24 H new ATOM 0 HG3 MET A 14 5.837 9.207 7.327 1.00 52.24 H new ATOM 0 HE1 MET A 14 9.666 9.379 7.786 1.00 74.35 H new ATOM 0 HE2 MET A 14 8.626 10.208 6.603 1.00 74.35 H new ATOM 0 HE3 MET A 14 8.080 10.013 8.285 1.00 74.35 H new ATOM 198 N ASP A 15 5.915 6.031 9.104 1.00 72.20 N ATOM 199 CA ASP A 15 6.761 5.897 10.284 1.00 12.13 C ATOM 200 C ASP A 15 7.554 4.594 10.240 1.00 55.51 C ATOM 201 O ASP A 15 7.378 3.779 9.334 1.00 60.14 O ATOM 202 CB ASP A 15 5.911 5.949 11.555 1.00 25.32 C ATOM 203 CG ASP A 15 6.684 6.479 12.747 1.00 63.11 C ATOM 204 OD1 ASP A 15 7.899 6.732 12.602 1.00 53.43 O ATOM 205 OD2 ASP A 15 6.075 6.641 13.824 1.00 13.13 O ATOM 0 H ASP A 15 5.929 5.223 8.481 1.00 72.20 H new ATOM 0 HA ASP A 15 7.465 6.729 10.292 1.00 12.13 H new ATOM 0 HB2 ASP A 15 5.040 6.581 11.381 1.00 25.32 H new ATOM 0 HB3 ASP A 15 5.540 4.950 11.782 1.00 25.32 H new ATOM 210 N LEU A 16 8.427 4.406 11.223 1.00 33.41 N ATOM 211 CA LEU A 16 9.248 3.202 11.296 1.00 10.23 C ATOM 212 C LEU A 16 9.053 2.490 12.631 1.00 11.10 C ATOM 213 O LEU A 16 10.020 2.106 13.289 1.00 71.53 O ATOM 214 CB LEU A 16 10.724 3.556 11.105 1.00 71.21 C ATOM 215 CG LEU A 16 11.119 4.057 9.715 1.00 23.33 C ATOM 216 CD1 LEU A 16 10.995 5.570 9.638 1.00 15.41 C ATOM 217 CD2 LEU A 16 12.536 3.618 9.374 1.00 51.44 C ATOM 0 H LEU A 16 8.585 5.071 11.980 1.00 33.41 H new ATOM 0 HA LEU A 16 8.935 2.529 10.497 1.00 10.23 H new ATOM 0 HB2 LEU A 16 10.991 4.321 11.834 1.00 71.21 H new ATOM 0 HB3 LEU A 16 11.321 2.674 11.335 1.00 71.21 H new ATOM 0 HG LEU A 16 10.438 3.620 8.985 1.00 23.33 H new ATOM 0 HD11 LEU A 16 11.280 5.908 8.642 1.00 15.41 H new ATOM 0 HD12 LEU A 16 9.964 5.861 9.839 1.00 15.41 H new ATOM 0 HD13 LEU A 16 11.652 6.027 10.378 1.00 15.41 H new ATOM 0 HD21 LEU A 16 12.801 3.983 8.382 1.00 51.44 H new ATOM 0 HD22 LEU A 16 13.230 4.027 10.108 1.00 51.44 H new ATOM 0 HD23 LEU A 16 12.593 2.530 9.388 1.00 51.44 H new ATOM 229 N VAL A 17 7.795 2.316 13.025 1.00 62.13 N ATOM 230 CA VAL A 17 7.473 1.647 14.279 1.00 34.23 C ATOM 231 C VAL A 17 6.686 0.364 14.032 1.00 43.32 C ATOM 232 O VAL A 17 5.456 0.343 14.076 1.00 61.41 O ATOM 233 CB VAL A 17 6.658 2.564 15.211 1.00 71.30 C ATOM 234 CG1 VAL A 17 6.510 1.932 16.587 1.00 71.44 C ATOM 235 CG2 VAL A 17 7.310 3.934 15.312 1.00 0.34 C ATOM 0 H VAL A 17 6.983 2.629 12.493 1.00 62.13 H new ATOM 0 HA VAL A 17 8.420 1.402 14.759 1.00 34.23 H new ATOM 0 HB VAL A 17 5.662 2.691 14.787 1.00 71.30 H new ATOM 0 HG11 VAL A 17 5.932 2.594 17.231 1.00 71.44 H new ATOM 0 HG12 VAL A 17 5.996 0.975 16.495 1.00 71.44 H new ATOM 0 HG13 VAL A 17 7.497 1.773 17.022 1.00 71.44 H new ATOM 0 HG21 VAL A 17 6.721 4.569 15.974 1.00 0.34 H new ATOM 0 HG22 VAL A 17 8.318 3.828 15.712 1.00 0.34 H new ATOM 0 HG23 VAL A 17 7.358 4.388 14.322 1.00 0.34 H new ATOM 245 N PRO A 18 7.412 -0.732 13.765 1.00 35.13 N ATOM 246 CA PRO A 18 6.803 -2.040 13.506 1.00 33.35 C ATOM 247 C PRO A 18 6.170 -2.643 14.756 1.00 3.13 C ATOM 248 O PRO A 18 6.864 -2.969 15.720 1.00 43.20 O ATOM 249 CB PRO A 18 7.984 -2.895 13.039 1.00 14.15 C ATOM 250 CG PRO A 18 9.181 -2.252 13.650 1.00 61.24 C ATOM 251 CD PRO A 18 8.882 -0.779 13.697 1.00 73.42 C ATOM 0 HA PRO A 18 5.992 -1.975 12.780 1.00 33.35 H new ATOM 0 HB2 PRO A 18 7.879 -3.929 13.368 1.00 14.15 H new ATOM 0 HB3 PRO A 18 8.055 -2.912 11.951 1.00 14.15 H new ATOM 0 HG2 PRO A 18 9.367 -2.644 14.650 1.00 61.24 H new ATOM 0 HG3 PRO A 18 10.075 -2.450 13.058 1.00 61.24 H new ATOM 0 HD2 PRO A 18 9.340 -0.303 14.564 1.00 73.42 H new ATOM 0 HD3 PRO A 18 9.260 -0.264 12.814 1.00 73.42 H new ATOM 259 N HIS A 19 4.849 -2.789 14.734 1.00 63.01 N ATOM 260 CA HIS A 19 4.123 -3.354 15.866 1.00 63.11 C ATOM 261 C HIS A 19 3.150 -4.434 15.403 1.00 63.23 C ATOM 262 O HIS A 19 2.953 -4.634 14.204 1.00 63.32 O ATOM 263 CB HIS A 19 3.366 -2.256 16.613 1.00 44.30 C ATOM 264 CG HIS A 19 4.070 -1.774 17.844 1.00 23.32 C ATOM 265 ND1 HIS A 19 4.234 -2.553 18.970 1.00 2.04 N ATOM 266 CD2 HIS A 19 4.656 -0.586 18.122 1.00 61.13 C ATOM 267 CE1 HIS A 19 4.889 -1.864 19.888 1.00 52.11 C ATOM 268 NE2 HIS A 19 5.157 -0.667 19.398 1.00 60.13 N ATOM 0 H HIS A 19 4.260 -2.524 13.945 1.00 63.01 H new ATOM 0 HA HIS A 19 4.849 -3.808 16.541 1.00 63.11 H new ATOM 0 HB2 HIS A 19 3.209 -1.413 15.941 1.00 44.30 H new ATOM 0 HB3 HIS A 19 2.381 -2.630 16.891 1.00 44.30 H new ATOM 0 HD2 HIS A 19 4.718 0.267 17.463 1.00 61.13 H new ATOM 0 HE1 HIS A 19 5.159 -2.219 20.871 1.00 52.11 H new ATOM 0 HE2 HIS A 19 5.655 0.076 19.888 1.00 60.13 H new ATOM 276 N CYS A 20 2.545 -5.128 16.360 1.00 32.34 N ATOM 277 CA CYS A 20 1.593 -6.189 16.052 1.00 44.11 C ATOM 278 C CYS A 20 0.158 -5.690 16.193 1.00 21.21 C ATOM 279 O CYS A 20 -0.200 -5.071 17.195 1.00 5.51 O ATOM 280 CB CYS A 20 1.820 -7.390 16.972 1.00 4.00 C ATOM 281 SG CYS A 20 3.573 -7.835 17.195 1.00 12.24 S ATOM 0 H CYS A 20 2.697 -4.975 17.357 1.00 32.34 H new ATOM 0 HA CYS A 20 1.752 -6.497 15.019 1.00 44.11 H new ATOM 0 HB2 CYS A 20 1.384 -7.174 17.947 1.00 4.00 H new ATOM 0 HB3 CYS A 20 1.286 -8.250 16.567 1.00 4.00 H new ATOM 286 N PHE A 21 -0.660 -5.965 15.183 1.00 70.23 N ATOM 287 CA PHE A 21 -2.056 -5.544 15.193 1.00 32.22 C ATOM 288 C PHE A 21 -2.981 -6.722 14.901 1.00 15.11 C ATOM 289 O PHE A 21 -2.568 -7.718 14.306 1.00 34.32 O ATOM 290 CB PHE A 21 -2.284 -4.435 14.165 1.00 52.34 C ATOM 291 CG PHE A 21 -1.197 -3.398 14.150 1.00 32.11 C ATOM 292 CD1 PHE A 21 -0.059 -3.580 13.382 1.00 44.13 C ATOM 293 CD2 PHE A 21 -1.314 -2.242 14.904 1.00 13.24 C ATOM 294 CE1 PHE A 21 0.943 -2.628 13.367 1.00 2.04 C ATOM 295 CE2 PHE A 21 -0.316 -1.286 14.894 1.00 62.13 C ATOM 296 CZ PHE A 21 0.814 -1.479 14.123 1.00 20.23 C ATOM 0 H PHE A 21 -0.380 -6.478 14.347 1.00 70.23 H new ATOM 0 HA PHE A 21 -2.287 -5.161 16.187 1.00 32.22 H new ATOM 0 HB2 PHE A 21 -2.364 -4.881 13.173 1.00 52.34 H new ATOM 0 HB3 PHE A 21 -3.237 -3.948 14.373 1.00 52.34 H new ATOM 0 HD1 PHE A 21 0.047 -4.476 12.788 1.00 44.13 H new ATOM 0 HD2 PHE A 21 -2.196 -2.086 15.507 1.00 13.24 H new ATOM 0 HE1 PHE A 21 1.826 -2.782 12.765 1.00 2.04 H new ATOM 0 HE2 PHE A 21 -0.419 -0.390 15.488 1.00 62.13 H new ATOM 0 HZ PHE A 21 1.595 -0.733 14.111 1.00 20.23 H new ATOM 306 N LEU A 22 -4.235 -6.601 15.324 1.00 1.50 N ATOM 307 CA LEU A 22 -5.220 -7.655 15.109 1.00 14.50 C ATOM 308 C LEU A 22 -5.970 -7.440 13.798 1.00 62.01 C ATOM 309 O LEU A 22 -6.615 -6.411 13.601 1.00 23.05 O ATOM 310 CB LEU A 22 -6.210 -7.700 16.274 1.00 15.52 C ATOM 311 CG LEU A 22 -6.465 -9.078 16.886 1.00 51.43 C ATOM 312 CD1 LEU A 22 -6.569 -8.979 18.400 1.00 40.23 C ATOM 313 CD2 LEU A 22 -7.727 -9.695 16.302 1.00 74.21 C ATOM 0 H LEU A 22 -4.593 -5.784 15.818 1.00 1.50 H new ATOM 0 HA LEU A 22 -4.691 -8.606 15.052 1.00 14.50 H new ATOM 0 HB2 LEU A 22 -5.846 -7.038 17.059 1.00 15.52 H new ATOM 0 HB3 LEU A 22 -7.162 -7.295 15.931 1.00 15.52 H new ATOM 0 HG LEU A 22 -5.622 -9.724 16.642 1.00 51.43 H new ATOM 0 HD11 LEU A 22 -6.751 -9.969 18.818 1.00 40.23 H new ATOM 0 HD12 LEU A 22 -5.638 -8.580 18.803 1.00 40.23 H new ATOM 0 HD13 LEU A 22 -7.393 -8.317 18.666 1.00 40.23 H new ATOM 0 HD21 LEU A 22 -7.893 -10.675 16.749 1.00 74.21 H new ATOM 0 HD22 LEU A 22 -8.579 -9.050 16.515 1.00 74.21 H new ATOM 0 HD23 LEU A 22 -7.614 -9.802 15.223 1.00 74.21 H new ATOM 325 N ASN A 23 -5.881 -8.420 12.905 1.00 74.14 N ATOM 326 CA ASN A 23 -6.553 -8.339 11.612 1.00 23.34 C ATOM 327 C ASN A 23 -7.629 -9.413 11.491 1.00 74.34 C ATOM 328 O ASN A 23 -7.344 -10.593 11.283 1.00 51.11 O ATOM 329 CB ASN A 23 -5.538 -8.488 10.477 1.00 41.41 C ATOM 330 CG ASN A 23 -4.298 -7.642 10.695 1.00 12.23 C ATOM 331 OD1 ASN A 23 -4.179 -6.543 10.152 1.00 31.43 O ATOM 332 ND2 ASN A 23 -3.367 -8.152 11.494 1.00 55.44 N ATOM 0 H ASN A 23 -5.351 -9.279 13.052 1.00 74.14 H new ATOM 0 HA ASN A 23 -7.030 -7.362 11.538 1.00 23.34 H new ATOM 0 HB2 ASN A 23 -5.249 -9.535 10.387 1.00 41.41 H new ATOM 0 HB3 ASN A 23 -6.007 -8.205 9.535 1.00 41.41 H new ATOM 0 HD21 ASN A 23 -2.511 -7.629 11.679 1.00 55.44 H new ATOM 0 HD22 ASN A 23 -3.508 -9.067 11.923 1.00 55.44 H new ATOM 339 N PRO A 24 -8.898 -8.997 11.622 1.00 23.21 N ATOM 340 CA PRO A 24 -10.043 -9.907 11.529 1.00 31.33 C ATOM 341 C PRO A 24 -10.257 -10.427 10.112 1.00 53.12 C ATOM 342 O PRO A 24 -11.078 -11.315 9.885 1.00 54.24 O ATOM 343 CB PRO A 24 -11.224 -9.036 11.964 1.00 74.23 C ATOM 344 CG PRO A 24 -10.799 -7.642 11.658 1.00 54.53 C ATOM 345 CD PRO A 24 -9.311 -7.606 11.871 1.00 53.02 C ATOM 0 HA PRO A 24 -9.906 -10.799 12.140 1.00 31.33 H new ATOM 0 HB2 PRO A 24 -12.132 -9.301 11.422 1.00 74.23 H new ATOM 0 HB3 PRO A 24 -11.438 -9.161 13.025 1.00 74.23 H new ATOM 0 HG2 PRO A 24 -11.053 -7.373 10.633 1.00 54.53 H new ATOM 0 HG3 PRO A 24 -11.304 -6.928 12.309 1.00 54.53 H new ATOM 0 HD2 PRO A 24 -8.823 -6.913 11.185 1.00 53.02 H new ATOM 0 HD3 PRO A 24 -9.057 -7.286 12.882 1.00 53.02 H new ATOM 353 N GLU A 25 -9.513 -9.868 9.163 1.00 52.14 N ATOM 354 CA GLU A 25 -9.623 -10.276 7.767 1.00 13.10 C ATOM 355 C GLU A 25 -8.688 -11.443 7.466 1.00 22.31 C ATOM 356 O GLU A 25 -8.722 -12.017 6.377 1.00 1.21 O ATOM 357 CB GLU A 25 -9.303 -9.100 6.842 1.00 52.11 C ATOM 358 CG GLU A 25 -9.575 -9.388 5.375 1.00 61.00 C ATOM 359 CD GLU A 25 -10.889 -10.113 5.156 1.00 25.35 C ATOM 360 OE1 GLU A 25 -11.945 -9.540 5.495 1.00 73.12 O ATOM 361 OE2 GLU A 25 -10.860 -11.253 4.648 1.00 71.32 O ATOM 0 H GLU A 25 -8.828 -9.132 9.335 1.00 52.14 H new ATOM 0 HA GLU A 25 -10.649 -10.600 7.590 1.00 13.10 H new ATOM 0 HB2 GLU A 25 -9.892 -8.236 7.149 1.00 52.11 H new ATOM 0 HB3 GLU A 25 -8.254 -8.829 6.962 1.00 52.11 H new ATOM 0 HG2 GLU A 25 -9.585 -8.450 4.820 1.00 61.00 H new ATOM 0 HG3 GLU A 25 -8.761 -9.989 4.970 1.00 61.00 H new ATOM 368 N LYS A 26 -7.852 -11.790 8.439 1.00 1.21 N ATOM 369 CA LYS A 26 -6.906 -12.889 8.281 1.00 15.41 C ATOM 370 C LYS A 26 -6.364 -13.338 9.634 1.00 63.11 C ATOM 371 O LYS A 26 -6.670 -14.433 10.104 1.00 51.12 O ATOM 372 CB LYS A 26 -5.751 -12.467 7.370 1.00 20.44 C ATOM 373 CG LYS A 26 -5.496 -10.970 7.364 1.00 32.10 C ATOM 374 CD LYS A 26 -4.030 -10.655 7.120 1.00 1.01 C ATOM 375 CE LYS A 26 -3.585 -11.106 5.737 1.00 33.44 C ATOM 376 NZ LYS A 26 -2.202 -10.653 5.424 1.00 40.21 N ATOM 0 H LYS A 26 -7.810 -11.326 9.346 1.00 1.21 H new ATOM 0 HA LYS A 26 -7.433 -13.727 7.825 1.00 15.41 H new ATOM 0 HB2 LYS A 26 -4.843 -12.980 7.687 1.00 20.44 H new ATOM 0 HB3 LYS A 26 -5.964 -12.795 6.352 1.00 20.44 H new ATOM 0 HG2 LYS A 26 -6.104 -10.500 6.591 1.00 32.10 H new ATOM 0 HG3 LYS A 26 -5.807 -10.543 8.318 1.00 32.10 H new ATOM 0 HD2 LYS A 26 -3.865 -9.583 7.225 1.00 1.01 H new ATOM 0 HD3 LYS A 26 -3.420 -11.147 7.878 1.00 1.01 H new ATOM 0 HE2 LYS A 26 -3.633 -12.193 5.677 1.00 33.44 H new ATOM 0 HE3 LYS A 26 -4.274 -10.714 4.988 1.00 33.44 H new ATOM 0 HZ1 LYS A 26 -1.936 -10.980 4.473 1.00 40.21 H new ATOM 0 HZ2 LYS A 26 -2.161 -9.614 5.456 1.00 40.21 H new ATOM 0 HZ3 LYS A 26 -1.541 -11.047 6.123 1.00 40.21 H new ATOM 390 N GLY A 27 -5.556 -12.484 10.256 1.00 35.22 N ATOM 391 CA GLY A 27 -4.985 -12.811 11.550 1.00 74.45 C ATOM 392 C GLY A 27 -3.950 -11.800 11.999 1.00 11.40 C ATOM 393 O GLY A 27 -3.614 -10.875 11.259 1.00 52.25 O ATOM 0 H GLY A 27 -5.287 -11.572 9.887 1.00 35.22 H new ATOM 0 HA2 GLY A 27 -5.782 -12.865 12.292 1.00 74.45 H new ATOM 0 HA3 GLY A 27 -4.527 -13.799 11.502 1.00 74.45 H new ATOM 397 N ILE A 28 -3.444 -11.973 13.215 1.00 35.34 N ATOM 398 CA ILE A 28 -2.442 -11.067 13.762 1.00 31.21 C ATOM 399 C ILE A 28 -1.309 -10.837 12.768 1.00 23.12 C ATOM 400 O ILE A 28 -0.731 -11.786 12.238 1.00 74.23 O ATOM 401 CB ILE A 28 -1.853 -11.607 15.079 1.00 74.32 C ATOM 402 CG1 ILE A 28 -0.684 -10.733 15.536 1.00 24.41 C ATOM 403 CG2 ILE A 28 -1.407 -13.051 14.906 1.00 32.55 C ATOM 404 CD1 ILE A 28 0.667 -11.257 15.101 1.00 5.34 C ATOM 0 H ILE A 28 -3.712 -12.733 13.841 1.00 35.34 H new ATOM 0 HA ILE A 28 -2.946 -10.121 13.960 1.00 31.21 H new ATOM 0 HB ILE A 28 -2.626 -11.576 15.846 1.00 74.32 H new ATOM 0 HG12 ILE A 28 -0.818 -9.726 15.142 1.00 24.41 H new ATOM 0 HG13 ILE A 28 -0.702 -10.655 16.623 1.00 24.41 H new ATOM 0 HG21 ILE A 28 -0.993 -13.419 15.845 1.00 32.55 H new ATOM 0 HG22 ILE A 28 -2.262 -13.664 14.621 1.00 32.55 H new ATOM 0 HG23 ILE A 28 -0.646 -13.106 14.128 1.00 32.55 H new ATOM 0 HD11 ILE A 28 1.449 -10.588 15.460 1.00 5.34 H new ATOM 0 HD12 ILE A 28 0.822 -12.253 15.517 1.00 5.34 H new ATOM 0 HD13 ILE A 28 0.704 -11.308 14.013 1.00 5.34 H new ATOM 416 N VAL A 29 -0.994 -9.570 12.521 1.00 4.54 N ATOM 417 CA VAL A 29 0.073 -9.214 11.593 1.00 2.35 C ATOM 418 C VAL A 29 0.917 -8.067 12.139 1.00 31.25 C ATOM 419 O VAL A 29 0.412 -7.190 12.841 1.00 65.03 O ATOM 420 CB VAL A 29 -0.491 -8.812 10.218 1.00 44.34 C ATOM 421 CG1 VAL A 29 0.639 -8.505 9.246 1.00 1.44 C ATOM 422 CG2 VAL A 29 -1.392 -9.908 9.671 1.00 63.45 C ATOM 0 H VAL A 29 -1.463 -8.772 12.951 1.00 4.54 H new ATOM 0 HA VAL A 29 0.699 -10.098 11.477 1.00 2.35 H new ATOM 0 HB VAL A 29 -1.089 -7.909 10.340 1.00 44.34 H new ATOM 0 HG11 VAL A 29 0.221 -8.223 8.280 1.00 1.44 H new ATOM 0 HG12 VAL A 29 1.240 -7.683 9.635 1.00 1.44 H new ATOM 0 HG13 VAL A 29 1.266 -9.389 9.126 1.00 1.44 H new ATOM 0 HG21 VAL A 29 -1.782 -9.607 8.699 1.00 63.45 H new ATOM 0 HG22 VAL A 29 -0.820 -10.829 9.563 1.00 63.45 H new ATOM 0 HG23 VAL A 29 -2.221 -10.074 10.359 1.00 63.45 H new ATOM 432 N VAL A 30 2.205 -8.080 11.813 1.00 63.03 N ATOM 433 CA VAL A 30 3.120 -7.040 12.269 1.00 60.31 C ATOM 434 C VAL A 30 3.581 -6.166 11.108 1.00 24.31 C ATOM 435 O VAL A 30 4.037 -6.669 10.081 1.00 63.20 O ATOM 436 CB VAL A 30 4.354 -7.644 12.964 1.00 24.45 C ATOM 437 CG1 VAL A 30 5.156 -6.559 13.666 1.00 24.14 C ATOM 438 CG2 VAL A 30 3.935 -8.728 13.946 1.00 21.21 C ATOM 0 H VAL A 30 2.639 -8.799 11.235 1.00 63.03 H new ATOM 0 HA VAL A 30 2.572 -6.428 12.985 1.00 60.31 H new ATOM 0 HB VAL A 30 4.990 -8.099 12.205 1.00 24.45 H new ATOM 0 HG11 VAL A 30 6.024 -7.005 14.151 1.00 24.14 H new ATOM 0 HG12 VAL A 30 5.488 -5.821 12.935 1.00 24.14 H new ATOM 0 HG13 VAL A 30 4.532 -6.072 14.415 1.00 24.14 H new ATOM 0 HG21 VAL A 30 4.820 -9.144 14.428 1.00 21.21 H new ATOM 0 HG22 VAL A 30 3.277 -8.299 14.702 1.00 21.21 H new ATOM 0 HG23 VAL A 30 3.407 -9.518 13.412 1.00 21.21 H new ATOM 448 N VAL A 31 3.460 -4.853 11.278 1.00 23.53 N ATOM 449 CA VAL A 31 3.866 -3.908 10.245 1.00 5.05 C ATOM 450 C VAL A 31 4.317 -2.586 10.857 1.00 62.21 C ATOM 451 O VAL A 31 3.910 -2.231 11.963 1.00 0.34 O ATOM 452 CB VAL A 31 2.722 -3.637 9.251 1.00 32.11 C ATOM 453 CG1 VAL A 31 2.535 -4.822 8.316 1.00 61.12 C ATOM 454 CG2 VAL A 31 1.432 -3.327 9.996 1.00 41.34 C ATOM 0 H VAL A 31 3.084 -4.420 12.121 1.00 23.53 H new ATOM 0 HA VAL A 31 4.701 -4.362 9.711 1.00 5.05 H new ATOM 0 HB VAL A 31 2.985 -2.768 8.649 1.00 32.11 H new ATOM 0 HG11 VAL A 31 1.722 -4.612 7.621 1.00 61.12 H new ATOM 0 HG12 VAL A 31 3.455 -4.994 7.757 1.00 61.12 H new ATOM 0 HG13 VAL A 31 2.293 -5.711 8.899 1.00 61.12 H new ATOM 0 HG21 VAL A 31 0.634 -3.138 9.278 1.00 41.34 H new ATOM 0 HG22 VAL A 31 1.162 -4.176 10.624 1.00 41.34 H new ATOM 0 HG23 VAL A 31 1.575 -2.445 10.620 1.00 41.34 H new ATOM 464 N HIS A 32 5.160 -1.861 10.129 1.00 4.31 N ATOM 465 CA HIS A 32 5.666 -0.576 10.599 1.00 24.15 C ATOM 466 C HIS A 32 4.986 0.577 9.868 1.00 74.21 C ATOM 467 O HIS A 32 4.573 0.437 8.717 1.00 13.55 O ATOM 468 CB HIS A 32 7.181 -0.497 10.402 1.00 34.43 C ATOM 469 CG HIS A 32 7.587 -0.234 8.985 1.00 1.31 C ATOM 470 ND1 HIS A 32 8.646 0.582 8.645 1.00 32.12 N ATOM 471 CD2 HIS A 32 7.071 -0.684 7.818 1.00 64.53 C ATOM 472 CE1 HIS A 32 8.763 0.623 7.330 1.00 74.30 C ATOM 473 NE2 HIS A 32 7.819 -0.138 6.804 1.00 4.21 N ATOM 0 H HIS A 32 5.507 -2.141 9.212 1.00 4.31 H new ATOM 0 HA HIS A 32 5.440 -0.492 11.662 1.00 24.15 H new ATOM 0 HB2 HIS A 32 7.581 0.292 11.039 1.00 34.43 H new ATOM 0 HB3 HIS A 32 7.632 -1.433 10.733 1.00 34.43 H new ATOM 0 HD2 HIS A 32 6.228 -1.349 7.705 1.00 64.53 H new ATOM 0 HE1 HIS A 32 9.504 1.183 6.779 1.00 74.30 H new ATOM 0 HE2 HIS A 32 7.670 -0.294 5.807 1.00 4.21 H new ATOM 481 N GLY A 33 4.871 1.716 10.544 1.00 24.24 N ATOM 482 CA GLY A 33 4.239 2.875 9.943 1.00 2.52 C ATOM 483 C GLY A 33 2.971 3.284 10.666 1.00 73.04 C ATOM 484 O GLY A 33 2.137 2.442 10.995 1.00 74.44 O ATOM 0 H GLY A 33 5.205 1.856 11.498 1.00 24.24 H new ATOM 0 HA2 GLY A 33 4.940 3.709 9.945 1.00 2.52 H new ATOM 0 HA3 GLY A 33 4.005 2.658 8.901 1.00 2.52 H new ATOM 488 N GLY A 34 2.825 4.582 10.915 1.00 61.11 N ATOM 489 CA GLY A 34 1.647 5.078 11.603 1.00 25.51 C ATOM 490 C GLY A 34 0.359 4.593 10.969 1.00 14.21 C ATOM 491 O GLY A 34 -0.663 4.463 11.644 1.00 54.44 O ATOM 0 H GLY A 34 3.501 5.299 10.653 1.00 61.11 H new ATOM 0 HA2 GLY A 34 1.678 4.760 12.645 1.00 25.51 H new ATOM 0 HA3 GLY A 34 1.661 6.168 11.602 1.00 25.51 H new ATOM 495 N CYS A 35 0.405 4.326 9.668 1.00 12.32 N ATOM 496 CA CYS A 35 -0.768 3.856 8.942 1.00 71.35 C ATOM 497 C CYS A 35 -1.386 2.644 9.633 1.00 71.33 C ATOM 498 O CYS A 35 -2.604 2.561 9.792 1.00 5.13 O ATOM 499 CB CYS A 35 -0.393 3.499 7.502 1.00 41.22 C ATOM 500 SG CYS A 35 -1.508 4.205 6.246 1.00 12.12 S ATOM 0 H CYS A 35 1.243 4.427 9.095 1.00 12.32 H new ATOM 0 HA CYS A 35 -1.504 4.660 8.931 1.00 71.35 H new ATOM 0 HB2 CYS A 35 0.622 3.844 7.306 1.00 41.22 H new ATOM 0 HB3 CYS A 35 -0.387 2.414 7.398 1.00 41.22 H new ATOM 505 N ALA A 36 -0.538 1.706 10.041 1.00 64.22 N ATOM 506 CA ALA A 36 -0.999 0.500 10.717 1.00 73.34 C ATOM 507 C ALA A 36 -1.614 0.831 12.072 1.00 13.21 C ATOM 508 O ALA A 36 -2.506 0.128 12.550 1.00 63.13 O ATOM 509 CB ALA A 36 0.149 -0.485 10.882 1.00 12.13 C ATOM 0 H ALA A 36 0.473 1.758 9.915 1.00 64.22 H new ATOM 0 HA ALA A 36 -1.771 0.040 10.100 1.00 73.34 H new ATOM 0 HB1 ALA A 36 -0.210 -1.381 11.388 1.00 12.13 H new ATOM 0 HB2 ALA A 36 0.541 -0.755 9.901 1.00 12.13 H new ATOM 0 HB3 ALA A 36 0.940 -0.026 11.475 1.00 12.13 H new ATOM 515 N LEU A 37 -1.133 1.905 12.688 1.00 41.20 N ATOM 516 CA LEU A 37 -1.635 2.330 13.990 1.00 32.11 C ATOM 517 C LEU A 37 -2.971 3.052 13.849 1.00 12.42 C ATOM 518 O LEU A 37 -3.895 2.828 14.631 1.00 73.43 O ATOM 519 CB LEU A 37 -0.619 3.243 14.678 1.00 43.03 C ATOM 520 CG LEU A 37 -0.833 3.481 16.173 1.00 74.51 C ATOM 521 CD1 LEU A 37 -0.798 2.164 16.933 1.00 23.21 C ATOM 522 CD2 LEU A 37 0.215 4.441 16.716 1.00 35.23 C ATOM 0 H LEU A 37 -0.396 2.498 12.307 1.00 41.20 H new ATOM 0 HA LEU A 37 -1.786 1.440 14.601 1.00 32.11 H new ATOM 0 HB2 LEU A 37 0.375 2.818 14.537 1.00 43.03 H new ATOM 0 HB3 LEU A 37 -0.628 4.208 14.172 1.00 43.03 H new ATOM 0 HG LEU A 37 -1.816 3.932 16.313 1.00 74.51 H new ATOM 0 HD11 LEU A 37 -0.952 2.353 17.995 1.00 23.21 H new ATOM 0 HD12 LEU A 37 -1.587 1.509 16.563 1.00 23.21 H new ATOM 0 HD13 LEU A 37 0.170 1.685 16.786 1.00 23.21 H new ATOM 0 HD21 LEU A 37 0.047 4.599 17.781 1.00 35.23 H new ATOM 0 HD22 LEU A 37 1.208 4.019 16.564 1.00 35.23 H new ATOM 0 HD23 LEU A 37 0.141 5.394 16.192 1.00 35.23 H new ATOM 534 N SER A 38 -3.066 3.919 12.846 1.00 13.42 N ATOM 535 CA SER A 38 -4.289 4.676 12.603 1.00 1.24 C ATOM 536 C SER A 38 -5.362 3.789 11.980 1.00 52.12 C ATOM 537 O SER A 38 -6.557 4.003 12.183 1.00 14.54 O ATOM 538 CB SER A 38 -4.002 5.869 11.689 1.00 34.11 C ATOM 539 OG SER A 38 -5.034 6.837 11.775 1.00 71.42 O ATOM 0 H SER A 38 -2.311 4.115 12.189 1.00 13.42 H new ATOM 0 HA SER A 38 -4.657 5.042 13.561 1.00 1.24 H new ATOM 0 HB2 SER A 38 -3.050 6.322 11.965 1.00 34.11 H new ATOM 0 HB3 SER A 38 -3.905 5.527 10.659 1.00 34.11 H new ATOM 0 HG SER A 38 -4.826 7.590 11.183 1.00 71.42 H new ATOM 545 N LYS A 39 -4.927 2.791 11.218 1.00 2.14 N ATOM 546 CA LYS A 39 -5.848 1.869 10.565 1.00 63.14 C ATOM 547 C LYS A 39 -6.338 0.805 11.542 1.00 50.41 C ATOM 548 O LYS A 39 -7.505 0.415 11.515 1.00 15.02 O ATOM 549 CB LYS A 39 -5.169 1.201 9.366 1.00 3.45 C ATOM 550 CG LYS A 39 -5.976 0.064 8.766 1.00 71.22 C ATOM 551 CD LYS A 39 -5.433 -1.290 9.190 1.00 64.31 C ATOM 552 CE LYS A 39 -4.080 -1.572 8.554 1.00 72.35 C ATOM 553 NZ LYS A 39 -3.564 -2.920 8.921 1.00 33.03 N ATOM 0 H LYS A 39 -3.941 2.600 11.038 1.00 2.14 H new ATOM 0 HA LYS A 39 -6.708 2.441 10.217 1.00 63.14 H new ATOM 0 HB2 LYS A 39 -4.988 1.952 8.597 1.00 3.45 H new ATOM 0 HB3 LYS A 39 -4.196 0.821 9.676 1.00 3.45 H new ATOM 0 HG2 LYS A 39 -7.017 0.153 9.076 1.00 71.22 H new ATOM 0 HG3 LYS A 39 -5.960 0.139 7.679 1.00 71.22 H new ATOM 0 HD2 LYS A 39 -5.340 -1.322 10.276 1.00 64.31 H new ATOM 0 HD3 LYS A 39 -6.139 -2.071 8.907 1.00 64.31 H new ATOM 0 HE2 LYS A 39 -4.166 -1.499 7.470 1.00 72.35 H new ATOM 0 HE3 LYS A 39 -3.365 -0.812 8.869 1.00 72.35 H new ATOM 0 HZ1 LYS A 39 -2.641 -3.073 8.468 1.00 33.03 H new ATOM 0 HZ2 LYS A 39 -3.457 -2.982 9.954 1.00 33.03 H new ATOM 0 HZ3 LYS A 39 -4.233 -3.648 8.598 1.00 33.03 H new ATOM 567 N TYR A 40 -5.440 0.342 12.404 1.00 31.10 N ATOM 568 CA TYR A 40 -5.782 -0.677 13.389 1.00 24.14 C ATOM 569 C TYR A 40 -6.872 -0.179 14.333 1.00 2.31 C ATOM 570 O TYR A 40 -7.916 -0.812 14.485 1.00 75.54 O ATOM 571 CB TYR A 40 -4.542 -1.077 14.191 1.00 63.32 C ATOM 572 CG TYR A 40 -4.857 -1.876 15.435 1.00 21.32 C ATOM 573 CD1 TYR A 40 -5.592 -3.053 15.361 1.00 63.30 C ATOM 574 CD2 TYR A 40 -4.421 -1.454 16.685 1.00 60.01 C ATOM 575 CE1 TYR A 40 -5.883 -3.786 16.495 1.00 23.42 C ATOM 576 CE2 TYR A 40 -4.706 -2.181 17.824 1.00 30.42 C ATOM 577 CZ TYR A 40 -5.437 -3.347 17.724 1.00 13.43 C ATOM 578 OH TYR A 40 -5.725 -4.073 18.857 1.00 64.20 O ATOM 0 H TYR A 40 -4.470 0.656 12.441 1.00 31.10 H new ATOM 0 HA TYR A 40 -6.159 -1.549 12.855 1.00 24.14 H new ATOM 0 HB2 TYR A 40 -3.879 -1.661 13.552 1.00 63.32 H new ATOM 0 HB3 TYR A 40 -3.998 -0.177 14.476 1.00 63.32 H new ATOM 0 HD1 TYR A 40 -5.942 -3.401 14.400 1.00 63.30 H new ATOM 0 HD2 TYR A 40 -3.849 -0.541 16.767 1.00 60.01 H new ATOM 0 HE1 TYR A 40 -6.457 -4.698 16.420 1.00 23.42 H new ATOM 0 HE2 TYR A 40 -4.359 -1.839 18.788 1.00 30.42 H new ATOM 0 HH TYR A 40 -5.416 -4.996 18.741 1.00 64.20 H new ATOM 588 N LYS A 41 -6.621 0.962 14.966 1.00 51.42 N ATOM 589 CA LYS A 41 -7.580 1.550 15.894 1.00 60.10 C ATOM 590 C LYS A 41 -8.942 1.727 15.230 1.00 43.11 C ATOM 591 O LYS A 41 -9.971 1.779 15.904 1.00 4.23 O ATOM 592 CB LYS A 41 -7.068 2.900 16.401 1.00 15.11 C ATOM 593 CG LYS A 41 -6.461 2.837 17.792 1.00 65.04 C ATOM 594 CD LYS A 41 -6.005 4.208 18.264 1.00 73.50 C ATOM 595 CE LYS A 41 -5.546 4.173 19.714 1.00 51.44 C ATOM 596 NZ LYS A 41 -6.588 4.701 20.638 1.00 62.21 N ATOM 0 H LYS A 41 -5.761 1.498 14.853 1.00 51.42 H new ATOM 0 HA LYS A 41 -7.693 0.871 16.739 1.00 60.10 H new ATOM 0 HB2 LYS A 41 -6.321 3.280 15.705 1.00 15.11 H new ATOM 0 HB3 LYS A 41 -7.892 3.613 16.405 1.00 15.11 H new ATOM 0 HG2 LYS A 41 -7.194 2.435 18.492 1.00 65.04 H new ATOM 0 HG3 LYS A 41 -5.614 2.152 17.789 1.00 65.04 H new ATOM 0 HD2 LYS A 41 -5.190 4.559 17.631 1.00 73.50 H new ATOM 0 HD3 LYS A 41 -6.822 4.921 18.157 1.00 73.50 H new ATOM 0 HE2 LYS A 41 -5.299 3.148 19.992 1.00 51.44 H new ATOM 0 HE3 LYS A 41 -4.634 4.761 19.821 1.00 51.44 H new ATOM 0 HZ1 LYS A 41 -6.237 4.660 21.616 1.00 62.21 H new ATOM 0 HZ2 LYS A 41 -6.806 5.687 20.389 1.00 62.21 H new ATOM 0 HZ3 LYS A 41 -7.450 4.125 20.555 1.00 62.21 H new ATOM 610 N CYS A 42 -8.941 1.818 13.904 1.00 30.32 N ATOM 611 CA CYS A 42 -10.176 1.988 13.148 1.00 21.22 C ATOM 612 C CYS A 42 -10.916 0.661 13.010 1.00 34.43 C ATOM 613 O CYS A 42 -12.101 0.564 13.329 1.00 53.44 O ATOM 614 CB CYS A 42 -9.875 2.563 11.763 1.00 72.02 C ATOM 615 SG CYS A 42 -11.055 2.051 10.473 1.00 72.41 S ATOM 0 H CYS A 42 -8.098 1.777 13.331 1.00 30.32 H new ATOM 0 HA CYS A 42 -10.814 2.684 13.693 1.00 21.22 H new ATOM 0 HB2 CYS A 42 -9.872 3.651 11.826 1.00 72.02 H new ATOM 0 HB3 CYS A 42 -8.872 2.258 11.465 1.00 72.02 H new ATOM 620 N GLN A 43 -10.209 -0.359 12.534 1.00 2.31 N ATOM 621 CA GLN A 43 -10.799 -1.680 12.354 1.00 53.32 C ATOM 622 C GLN A 43 -11.191 -2.289 13.696 1.00 1.31 C ATOM 623 O GLN A 43 -12.290 -2.819 13.851 1.00 51.02 O ATOM 624 CB GLN A 43 -9.821 -2.604 11.627 1.00 2.00 C ATOM 625 CG GLN A 43 -8.443 -2.655 12.267 1.00 62.31 C ATOM 626 CD GLN A 43 -7.467 -3.510 11.483 1.00 43.12 C ATOM 627 OE1 GLN A 43 -6.315 -3.127 11.277 1.00 4.01 O ATOM 628 NE2 GLN A 43 -7.923 -4.676 11.040 1.00 12.30 N ATOM 0 H GLN A 43 -9.227 -0.296 12.266 1.00 2.31 H new ATOM 0 HA GLN A 43 -11.699 -1.569 11.750 1.00 53.32 H new ATOM 0 HB2 GLN A 43 -10.237 -3.611 11.600 1.00 2.00 H new ATOM 0 HB3 GLN A 43 -9.721 -2.272 10.594 1.00 2.00 H new ATOM 0 HG2 GLN A 43 -8.048 -1.643 12.350 1.00 62.31 H new ATOM 0 HG3 GLN A 43 -8.531 -3.047 13.280 1.00 62.31 H new ATOM 0 HE21 GLN A 43 -8.885 -4.954 11.234 1.00 12.30 H new ATOM 0 HE22 GLN A 43 -7.311 -5.293 10.506 1.00 12.30 H new ATOM 637 N ASN A 44 -10.283 -2.209 14.664 1.00 54.01 N ATOM 638 CA ASN A 44 -10.534 -2.753 15.993 1.00 20.54 C ATOM 639 C ASN A 44 -10.238 -1.715 17.071 1.00 15.22 C ATOM 640 O ASN A 44 -9.217 -1.768 17.756 1.00 45.32 O ATOM 641 CB ASN A 44 -9.681 -4.002 16.225 1.00 23.10 C ATOM 642 CG ASN A 44 -9.720 -4.956 15.047 1.00 42.13 C ATOM 643 OD1 ASN A 44 -8.740 -5.097 14.315 1.00 24.24 O ATOM 644 ND2 ASN A 44 -10.857 -5.616 14.857 1.00 4.33 N ATOM 0 H ASN A 44 -9.368 -1.773 14.552 1.00 54.01 H new ATOM 0 HA ASN A 44 -11.588 -3.024 16.054 1.00 20.54 H new ATOM 0 HB2 ASN A 44 -8.650 -3.704 16.414 1.00 23.10 H new ATOM 0 HB3 ASN A 44 -10.033 -4.518 17.119 1.00 23.10 H new ATOM 0 HD21 ASN A 44 -10.943 -6.271 14.080 1.00 4.33 H new ATOM 0 HD22 ASN A 44 -11.644 -5.468 15.489 1.00 4.33 H new ATOM 651 N PRO A 45 -11.154 -0.747 17.227 1.00 20.01 N ATOM 652 CA PRO A 45 -11.015 0.322 18.221 1.00 64.24 C ATOM 653 C PRO A 45 -11.170 -0.190 19.649 1.00 63.24 C ATOM 654 O PRO A 45 -10.951 0.547 20.609 1.00 21.51 O ATOM 655 CB PRO A 45 -12.154 1.282 17.870 1.00 2.44 C ATOM 656 CG PRO A 45 -13.169 0.433 17.188 1.00 75.31 C ATOM 657 CD PRO A 45 -12.396 -0.622 16.446 1.00 41.01 C ATOM 0 HA PRO A 45 -10.027 0.781 18.190 1.00 64.24 H new ATOM 0 HB2 PRO A 45 -12.566 1.751 18.764 1.00 2.44 H new ATOM 0 HB3 PRO A 45 -11.808 2.085 17.219 1.00 2.44 H new ATOM 0 HG2 PRO A 45 -13.850 -0.018 17.910 1.00 75.31 H new ATOM 0 HG3 PRO A 45 -13.777 1.025 16.504 1.00 75.31 H new ATOM 0 HD2 PRO A 45 -12.941 -1.565 16.404 1.00 41.01 H new ATOM 0 HD3 PRO A 45 -12.195 -0.324 15.417 1.00 41.01 H new ATOM 665 N ASN A 46 -11.548 -1.458 19.780 1.00 10.51 N ATOM 666 CA ASN A 46 -11.732 -2.068 21.092 1.00 53.03 C ATOM 667 C ASN A 46 -10.575 -3.006 21.423 1.00 52.52 C ATOM 668 O ASN A 46 -10.346 -3.340 22.586 1.00 72.24 O ATOM 669 CB ASN A 46 -13.055 -2.836 21.139 1.00 40.33 C ATOM 670 CG ASN A 46 -13.033 -4.079 20.271 1.00 23.42 C ATOM 671 OD1 ASN A 46 -12.928 -3.994 19.047 1.00 34.35 O ATOM 672 ND2 ASN A 46 -13.131 -5.243 20.903 1.00 32.22 N ATOM 0 H ASN A 46 -11.733 -2.082 18.995 1.00 10.51 H new ATOM 0 HA ASN A 46 -11.755 -1.271 21.836 1.00 53.03 H new ATOM 0 HB2 ASN A 46 -13.271 -3.119 22.169 1.00 40.33 H new ATOM 0 HB3 ASN A 46 -13.863 -2.182 20.812 1.00 40.33 H new ATOM 0 HD21 ASN A 46 -13.121 -6.114 20.372 1.00 32.22 H new ATOM 0 HD22 ASN A 46 -13.216 -5.266 21.919 1.00 32.22 H new ATOM 679 N HIS A 47 -9.848 -3.426 20.393 1.00 42.14 N ATOM 680 CA HIS A 47 -8.713 -4.324 20.574 1.00 70.12 C ATOM 681 C HIS A 47 -7.475 -3.552 21.020 1.00 31.24 C ATOM 682 O HIS A 47 -7.443 -2.324 20.957 1.00 4.22 O ATOM 683 CB HIS A 47 -8.419 -5.076 19.276 1.00 64.33 C ATOM 684 CG HIS A 47 -9.400 -6.168 18.980 1.00 31.44 C ATOM 685 ND1 HIS A 47 -10.629 -6.263 19.598 1.00 12.13 N ATOM 686 CD2 HIS A 47 -9.329 -7.215 18.126 1.00 62.54 C ATOM 687 CE1 HIS A 47 -11.271 -7.322 19.138 1.00 42.14 C ATOM 688 NE2 HIS A 47 -10.504 -7.917 18.242 1.00 25.02 N ATOM 0 H HIS A 47 -10.024 -3.159 19.424 1.00 42.14 H new ATOM 0 HA HIS A 47 -8.971 -5.043 21.352 1.00 70.12 H new ATOM 0 HB2 HIS A 47 -8.416 -4.367 18.448 1.00 64.33 H new ATOM 0 HB3 HIS A 47 -7.418 -5.504 19.333 1.00 64.33 H new ATOM 0 HD2 HIS A 47 -8.502 -7.454 17.474 1.00 62.54 H new ATOM 0 HE1 HIS A 47 -12.255 -7.646 19.443 1.00 42.14 H new ATOM 0 HE2 HIS A 47 -10.745 -8.760 17.721 1.00 25.02 H new ATOM 696 N GLU A 48 -6.460 -4.282 21.472 1.00 4.31 N ATOM 697 CA GLU A 48 -5.221 -3.664 21.930 1.00 23.15 C ATOM 698 C GLU A 48 -4.038 -4.121 21.081 1.00 53.44 C ATOM 699 O GLU A 48 -3.802 -5.318 20.917 1.00 4.30 O ATOM 700 CB GLU A 48 -4.968 -4.005 23.400 1.00 32.55 C ATOM 701 CG GLU A 48 -4.195 -2.934 24.150 1.00 11.51 C ATOM 702 CD GLU A 48 -4.218 -3.140 25.652 1.00 32.32 C ATOM 703 OE1 GLU A 48 -4.896 -4.083 26.112 1.00 51.05 O ATOM 704 OE2 GLU A 48 -3.558 -2.359 26.368 1.00 4.22 O ATOM 0 H GLU A 48 -6.471 -5.300 21.531 1.00 4.31 H new ATOM 0 HA GLU A 48 -5.325 -2.584 21.827 1.00 23.15 H new ATOM 0 HB2 GLU A 48 -5.925 -4.165 23.897 1.00 32.55 H new ATOM 0 HB3 GLU A 48 -4.418 -4.945 23.457 1.00 32.55 H new ATOM 0 HG2 GLU A 48 -3.161 -2.928 23.804 1.00 11.51 H new ATOM 0 HG3 GLU A 48 -4.616 -1.956 23.915 1.00 11.51 H new ATOM 711 N LYS A 49 -3.299 -3.158 20.541 1.00 42.32 N ATOM 712 CA LYS A 49 -2.140 -3.458 19.708 1.00 52.01 C ATOM 713 C LYS A 49 -1.089 -4.232 20.497 1.00 60.02 C ATOM 714 O LYS A 49 -0.391 -3.668 21.340 1.00 3.41 O ATOM 715 CB LYS A 49 -1.532 -2.165 19.159 1.00 30.32 C ATOM 716 CG LYS A 49 -0.307 -2.391 18.289 1.00 15.33 C ATOM 717 CD LYS A 49 0.432 -1.091 18.019 1.00 13.24 C ATOM 718 CE LYS A 49 1.354 -0.724 19.172 1.00 31.31 C ATOM 719 NZ LYS A 49 0.652 0.080 20.210 1.00 34.22 N ATOM 0 H LYS A 49 -3.482 -2.162 20.665 1.00 42.32 H new ATOM 0 HA LYS A 49 -2.473 -4.078 18.875 1.00 52.01 H new ATOM 0 HB2 LYS A 49 -2.287 -1.636 18.578 1.00 30.32 H new ATOM 0 HB3 LYS A 49 -1.261 -1.518 19.993 1.00 30.32 H new ATOM 0 HG2 LYS A 49 0.364 -3.097 18.779 1.00 15.33 H new ATOM 0 HG3 LYS A 49 -0.609 -2.842 17.344 1.00 15.33 H new ATOM 0 HD2 LYS A 49 1.014 -1.186 17.102 1.00 13.24 H new ATOM 0 HD3 LYS A 49 -0.288 -0.289 17.858 1.00 13.24 H new ATOM 0 HE2 LYS A 49 1.750 -1.633 19.624 1.00 31.31 H new ATOM 0 HE3 LYS A 49 2.206 -0.160 18.791 1.00 31.31 H new ATOM 0 HZ1 LYS A 49 1.214 0.926 20.433 1.00 34.22 H new ATOM 0 HZ2 LYS A 49 -0.281 0.369 19.853 1.00 34.22 H new ATOM 0 HZ3 LYS A 49 0.532 -0.492 21.070 1.00 34.22 H new ATOM 733 N LEU A 50 -0.980 -5.526 20.217 1.00 32.11 N ATOM 734 CA LEU A 50 -0.012 -6.378 20.900 1.00 53.33 C ATOM 735 C LEU A 50 1.399 -5.817 20.762 1.00 44.43 C ATOM 736 O LEU A 50 1.819 -5.425 19.674 1.00 62.34 O ATOM 737 CB LEU A 50 -0.066 -7.798 20.335 1.00 31.54 C ATOM 738 CG LEU A 50 -1.326 -8.602 20.660 1.00 63.32 C ATOM 739 CD1 LEU A 50 -1.401 -9.849 19.793 1.00 71.51 C ATOM 740 CD2 LEU A 50 -1.356 -8.973 22.135 1.00 32.53 C ATOM 0 H LEU A 50 -1.550 -6.008 19.522 1.00 32.11 H new ATOM 0 HA LEU A 50 -0.271 -6.404 21.959 1.00 53.33 H new ATOM 0 HB2 LEU A 50 0.035 -7.740 19.251 1.00 31.54 H new ATOM 0 HB3 LEU A 50 0.798 -8.349 20.707 1.00 31.54 H new ATOM 0 HG LEU A 50 -2.196 -7.982 20.444 1.00 63.32 H new ATOM 0 HD11 LEU A 50 -2.304 -10.409 20.038 1.00 71.51 H new ATOM 0 HD12 LEU A 50 -1.427 -9.561 18.742 1.00 71.51 H new ATOM 0 HD13 LEU A 50 -0.526 -10.473 19.977 1.00 71.51 H new ATOM 0 HD21 LEU A 50 -2.259 -9.545 22.348 1.00 32.53 H new ATOM 0 HD22 LEU A 50 -0.480 -9.575 22.377 1.00 32.53 H new ATOM 0 HD23 LEU A 50 -1.350 -8.065 22.739 1.00 32.53 H new ATOM 752 N GLY A 51 2.129 -5.783 21.873 1.00 13.41 N ATOM 753 CA GLY A 51 3.486 -5.270 21.854 1.00 2.02 C ATOM 754 C GLY A 51 4.443 -6.132 22.654 1.00 73.11 C ATOM 755 O GLY A 51 5.610 -5.780 22.828 1.00 54.13 O ATOM 0 H GLY A 51 1.804 -6.102 22.786 1.00 13.41 H new ATOM 0 HA2 GLY A 51 3.833 -5.208 20.823 1.00 2.02 H new ATOM 0 HA3 GLY A 51 3.494 -4.256 22.254 1.00 2.02 H new ATOM 759 N TYR A 52 3.948 -7.264 23.143 1.00 3.44 N ATOM 760 CA TYR A 52 4.766 -8.177 23.933 1.00 43.40 C ATOM 761 C TYR A 52 4.048 -9.506 24.146 1.00 2.30 C ATOM 762 O TYR A 52 3.687 -9.858 25.270 1.00 54.55 O ATOM 763 CB TYR A 52 5.110 -7.548 25.284 1.00 2.32 C ATOM 764 CG TYR A 52 6.369 -8.106 25.909 1.00 41.52 C ATOM 765 CD1 TYR A 52 6.326 -9.235 26.717 1.00 11.53 C ATOM 766 CD2 TYR A 52 7.602 -7.504 25.689 1.00 3.24 C ATOM 767 CE1 TYR A 52 7.474 -9.747 27.291 1.00 55.04 C ATOM 768 CE2 TYR A 52 8.755 -8.010 26.257 1.00 23.24 C ATOM 769 CZ TYR A 52 8.686 -9.132 27.057 1.00 13.45 C ATOM 770 OH TYR A 52 9.831 -9.640 27.626 1.00 44.25 O ATOM 0 H TYR A 52 2.985 -7.571 23.006 1.00 3.44 H new ATOM 0 HA TYR A 52 5.688 -8.367 23.383 1.00 43.40 H new ATOM 0 HB2 TYR A 52 5.224 -6.472 25.156 1.00 2.32 H new ATOM 0 HB3 TYR A 52 4.276 -7.700 25.969 1.00 2.32 H new ATOM 0 HD1 TYR A 52 5.379 -9.721 26.900 1.00 11.53 H new ATOM 0 HD2 TYR A 52 7.660 -6.626 25.063 1.00 3.24 H new ATOM 0 HE1 TYR A 52 7.422 -10.624 27.919 1.00 55.04 H new ATOM 0 HE2 TYR A 52 9.705 -7.530 26.076 1.00 23.24 H new ATOM 0 HH TYR A 52 10.599 -9.092 27.361 1.00 44.25 H new ATOM 780 N THR A 53 3.845 -10.242 23.058 1.00 72.20 N ATOM 781 CA THR A 53 3.170 -11.532 23.123 1.00 21.34 C ATOM 782 C THR A 53 3.892 -12.574 22.276 1.00 1.14 C ATOM 783 O THR A 53 4.635 -12.233 21.356 1.00 64.25 O ATOM 784 CB THR A 53 1.708 -11.426 22.650 1.00 20.22 C ATOM 785 OG1 THR A 53 1.254 -10.073 22.763 1.00 54.00 O ATOM 786 CG2 THR A 53 0.807 -12.339 23.468 1.00 10.12 C ATOM 0 H THR A 53 4.139 -9.966 22.121 1.00 72.20 H new ATOM 0 HA THR A 53 3.184 -11.843 24.167 1.00 21.34 H new ATOM 0 HB THR A 53 1.663 -11.738 21.607 1.00 20.22 H new ATOM 0 HG1 THR A 53 0.991 -9.893 23.690 1.00 54.00 H new ATOM 0 HG21 THR A 53 -0.220 -12.247 23.116 1.00 10.12 H new ATOM 0 HG22 THR A 53 1.138 -13.372 23.356 1.00 10.12 H new ATOM 0 HG23 THR A 53 0.857 -12.053 24.519 1.00 10.12 H new ATOM 794 N HIS A 54 3.668 -13.846 22.593 1.00 44.53 N ATOM 795 CA HIS A 54 4.297 -14.938 21.859 1.00 44.12 C ATOM 796 C HIS A 54 3.942 -14.872 20.377 1.00 61.15 C ATOM 797 O HIS A 54 4.651 -15.422 19.534 1.00 31.14 O ATOM 798 CB HIS A 54 3.866 -16.285 22.439 1.00 23.13 C ATOM 799 CG HIS A 54 4.783 -16.798 23.507 1.00 71.31 C ATOM 800 ND1 HIS A 54 5.162 -18.121 23.602 1.00 52.32 N ATOM 801 CD2 HIS A 54 5.399 -16.158 24.528 1.00 15.21 C ATOM 802 CE1 HIS A 54 5.969 -18.272 24.636 1.00 3.13 C ATOM 803 NE2 HIS A 54 6.130 -17.095 25.215 1.00 34.52 N ATOM 0 H HIS A 54 3.056 -14.145 23.352 1.00 44.53 H new ATOM 0 HA HIS A 54 5.377 -14.836 21.960 1.00 44.12 H new ATOM 0 HB2 HIS A 54 2.861 -16.190 22.850 1.00 23.13 H new ATOM 0 HB3 HIS A 54 3.813 -17.018 21.634 1.00 23.13 H new ATOM 0 HD2 HIS A 54 5.329 -15.105 24.759 1.00 15.21 H new ATOM 0 HE1 HIS A 54 6.421 -19.200 24.955 1.00 3.13 H new ATOM 0 HE2 HIS A 54 6.704 -16.913 26.038 1.00 34.52 H new ATOM 811 N GLU A 55 2.840 -14.197 20.066 1.00 10.54 N ATOM 812 CA GLU A 55 2.391 -14.061 18.686 1.00 71.22 C ATOM 813 C GLU A 55 3.196 -12.991 17.954 1.00 13.33 C ATOM 814 O GLU A 55 3.177 -12.915 16.725 1.00 21.23 O ATOM 815 CB GLU A 55 0.901 -13.714 18.642 1.00 4.53 C ATOM 816 CG GLU A 55 0.006 -14.800 19.214 1.00 51.03 C ATOM 817 CD GLU A 55 -1.068 -15.243 18.239 1.00 14.24 C ATOM 818 OE1 GLU A 55 -0.714 -15.719 17.141 1.00 51.12 O ATOM 819 OE2 GLU A 55 -2.264 -15.113 18.577 1.00 60.14 O ATOM 0 H GLU A 55 2.242 -13.736 20.751 1.00 10.54 H new ATOM 0 HA GLU A 55 2.549 -15.016 18.184 1.00 71.22 H new ATOM 0 HB2 GLU A 55 0.735 -12.790 19.195 1.00 4.53 H new ATOM 0 HB3 GLU A 55 0.611 -13.523 17.609 1.00 4.53 H new ATOM 0 HG2 GLU A 55 0.616 -15.659 19.492 1.00 51.03 H new ATOM 0 HG3 GLU A 55 -0.465 -14.435 20.127 1.00 51.03 H new ATOM 826 N CYS A 56 3.902 -12.164 18.719 1.00 74.14 N ATOM 827 CA CYS A 56 4.713 -11.097 18.146 1.00 54.23 C ATOM 828 C CYS A 56 6.107 -11.605 17.789 1.00 13.40 C ATOM 829 O CYS A 56 6.978 -10.830 17.396 1.00 50.13 O ATOM 830 CB CYS A 56 4.819 -9.927 19.126 1.00 43.34 C ATOM 831 SG CYS A 56 3.402 -8.784 19.076 1.00 52.41 S ATOM 0 H CYS A 56 3.928 -12.213 19.737 1.00 74.14 H new ATOM 0 HA CYS A 56 4.226 -10.754 17.233 1.00 54.23 H new ATOM 0 HB2 CYS A 56 4.918 -10.322 20.137 1.00 43.34 H new ATOM 0 HB3 CYS A 56 5.730 -9.369 18.911 1.00 43.34 H new ATOM 836 N GLU A 57 6.309 -12.911 17.930 1.00 74.14 N ATOM 837 CA GLU A 57 7.597 -13.522 17.623 1.00 53.33 C ATOM 838 C GLU A 57 8.073 -13.116 16.231 1.00 62.21 C ATOM 839 O GLU A 57 9.254 -12.840 16.025 1.00 44.23 O ATOM 840 CB GLU A 57 7.499 -15.046 17.716 1.00 12.23 C ATOM 841 CG GLU A 57 8.810 -15.718 18.088 1.00 73.20 C ATOM 842 CD GLU A 57 8.607 -16.986 18.896 1.00 51.55 C ATOM 843 OE1 GLU A 57 7.826 -16.949 19.869 1.00 34.13 O ATOM 844 OE2 GLU A 57 9.229 -18.013 18.554 1.00 30.04 O ATOM 0 H GLU A 57 5.598 -13.566 18.255 1.00 74.14 H new ATOM 0 HA GLU A 57 8.323 -13.167 18.355 1.00 53.33 H new ATOM 0 HB2 GLU A 57 6.743 -15.309 18.456 1.00 12.23 H new ATOM 0 HB3 GLU A 57 7.158 -15.439 16.758 1.00 12.23 H new ATOM 0 HG2 GLU A 57 9.363 -15.955 17.179 1.00 73.20 H new ATOM 0 HG3 GLU A 57 9.422 -15.021 18.660 1.00 73.20 H new ATOM 851 N GLU A 58 7.145 -13.084 15.280 1.00 52.01 N ATOM 852 CA GLU A 58 7.471 -12.714 13.908 1.00 55.14 C ATOM 853 C GLU A 58 7.941 -11.264 13.832 1.00 35.01 C ATOM 854 O GLU A 58 8.763 -10.910 12.988 1.00 25.43 O ATOM 855 CB GLU A 58 6.256 -12.916 12.999 1.00 13.44 C ATOM 856 CG GLU A 58 6.007 -14.368 12.629 1.00 23.10 C ATOM 857 CD GLU A 58 5.203 -14.515 11.352 1.00 64.23 C ATOM 858 OE1 GLU A 58 4.066 -14.003 11.304 1.00 53.23 O ATOM 859 OE2 GLU A 58 5.713 -15.143 10.400 1.00 40.12 O ATOM 0 H GLU A 58 6.162 -13.310 15.434 1.00 52.01 H new ATOM 0 HA GLU A 58 8.281 -13.359 13.568 1.00 55.14 H new ATOM 0 HB2 GLU A 58 5.371 -12.520 13.497 1.00 13.44 H new ATOM 0 HB3 GLU A 58 6.395 -12.336 12.087 1.00 13.44 H new ATOM 0 HG2 GLU A 58 6.963 -14.878 12.513 1.00 23.10 H new ATOM 0 HG3 GLU A 58 5.479 -14.862 13.445 1.00 23.10 H new ATOM 866 N ALA A 59 7.411 -10.429 14.720 1.00 33.43 N ATOM 867 CA ALA A 59 7.776 -9.019 14.756 1.00 42.21 C ATOM 868 C ALA A 59 9.280 -8.846 14.938 1.00 43.13 C ATOM 869 O ALA A 59 9.845 -7.816 14.568 1.00 1.13 O ATOM 870 CB ALA A 59 7.023 -8.306 15.869 1.00 34.32 C ATOM 0 H ALA A 59 6.727 -10.705 15.424 1.00 33.43 H new ATOM 0 HA ALA A 59 7.498 -8.573 13.801 1.00 42.21 H new ATOM 0 HB1 ALA A 59 7.306 -7.253 15.884 1.00 34.32 H new ATOM 0 HB2 ALA A 59 5.950 -8.391 15.695 1.00 34.32 H new ATOM 0 HB3 ALA A 59 7.272 -8.762 16.827 1.00 34.32 H new ATOM 876 N ILE A 60 9.923 -9.859 15.509 1.00 12.12 N ATOM 877 CA ILE A 60 11.362 -9.818 15.739 1.00 15.13 C ATOM 878 C ILE A 60 12.119 -9.566 14.440 1.00 0.21 C ATOM 879 O ILE A 60 13.037 -8.747 14.392 1.00 2.03 O ATOM 880 CB ILE A 60 11.868 -11.128 16.370 1.00 63.41 C ATOM 881 CG1 ILE A 60 11.153 -11.392 17.696 1.00 14.23 C ATOM 882 CG2 ILE A 60 13.374 -11.069 16.577 1.00 4.31 C ATOM 883 CD1 ILE A 60 11.451 -12.753 18.284 1.00 22.21 C ATOM 0 H ILE A 60 9.470 -10.718 15.821 1.00 12.12 H new ATOM 0 HA ILE A 60 11.548 -8.996 16.430 1.00 15.13 H new ATOM 0 HB ILE A 60 11.646 -11.950 15.690 1.00 63.41 H new ATOM 0 HG12 ILE A 60 11.442 -10.624 18.414 1.00 14.23 H new ATOM 0 HG13 ILE A 60 10.078 -11.299 17.544 1.00 14.23 H new ATOM 0 HG21 ILE A 60 13.717 -12.002 17.024 1.00 4.31 H new ATOM 0 HG22 ILE A 60 13.868 -10.924 15.616 1.00 4.31 H new ATOM 0 HG23 ILE A 60 13.618 -10.239 17.239 1.00 4.31 H new ATOM 0 HD11 ILE A 60 10.910 -12.870 19.223 1.00 22.21 H new ATOM 0 HD12 ILE A 60 11.137 -13.528 17.585 1.00 22.21 H new ATOM 0 HD13 ILE A 60 12.522 -12.843 18.468 1.00 22.21 H new ATOM 895 N LYS A 61 11.727 -10.274 13.386 1.00 2.03 N ATOM 896 CA LYS A 61 12.366 -10.126 12.084 1.00 60.00 C ATOM 897 C LYS A 61 11.769 -8.951 11.315 1.00 21.54 C ATOM 898 O LYS A 61 12.471 -8.256 10.582 1.00 22.53 O ATOM 899 CB LYS A 61 12.214 -11.413 11.269 1.00 11.53 C ATOM 900 CG LYS A 61 10.777 -11.888 11.146 1.00 34.23 C ATOM 901 CD LYS A 61 10.651 -13.034 10.157 1.00 63.44 C ATOM 902 CE LYS A 61 11.029 -14.364 10.792 1.00 1.54 C ATOM 903 NZ LYS A 61 12.484 -14.650 10.655 1.00 30.32 N ATOM 0 H LYS A 61 10.969 -10.956 13.408 1.00 2.03 H new ATOM 0 HA LYS A 61 13.426 -9.930 12.247 1.00 60.00 H new ATOM 0 HB2 LYS A 61 12.621 -11.251 10.271 1.00 11.53 H new ATOM 0 HB3 LYS A 61 12.809 -12.199 11.733 1.00 11.53 H new ATOM 0 HG2 LYS A 61 10.414 -12.208 12.123 1.00 34.23 H new ATOM 0 HG3 LYS A 61 10.145 -11.059 10.826 1.00 34.23 H new ATOM 0 HD2 LYS A 61 9.627 -13.085 9.786 1.00 63.44 H new ATOM 0 HD3 LYS A 61 11.293 -12.845 9.296 1.00 63.44 H new ATOM 0 HE2 LYS A 61 10.759 -14.352 11.848 1.00 1.54 H new ATOM 0 HE3 LYS A 61 10.456 -15.165 10.325 1.00 1.54 H new ATOM 0 HZ1 LYS A 61 12.617 -15.507 10.081 1.00 30.32 H new ATOM 0 HZ2 LYS A 61 12.954 -13.846 10.191 1.00 30.32 H new ATOM 0 HZ3 LYS A 61 12.899 -14.797 11.597 1.00 30.32 H new ATOM 917 N ASN A 62 10.469 -8.735 11.490 1.00 63.44 N ATOM 918 CA ASN A 62 9.778 -7.644 10.813 1.00 45.23 C ATOM 919 C ASN A 62 10.304 -6.292 11.284 1.00 5.44 C ATOM 920 O ASN A 62 10.278 -5.310 10.542 1.00 34.51 O ATOM 921 CB ASN A 62 8.272 -7.733 11.063 1.00 33.01 C ATOM 922 CG ASN A 62 7.468 -6.967 10.031 1.00 53.43 C ATOM 923 OD1 ASN A 62 6.894 -5.919 10.327 1.00 10.45 O ATOM 924 ND2 ASN A 62 7.423 -7.488 8.810 1.00 15.21 N ATOM 0 H ASN A 62 9.873 -9.301 12.095 1.00 63.44 H new ATOM 0 HA ASN A 62 9.968 -7.735 9.744 1.00 45.23 H new ATOM 0 HB2 ASN A 62 7.966 -8.779 11.054 1.00 33.01 H new ATOM 0 HB3 ASN A 62 8.048 -7.344 12.056 1.00 33.01 H new ATOM 0 HD21 ASN A 62 6.898 -7.017 8.074 1.00 15.21 H new ATOM 0 HD22 ASN A 62 7.914 -8.359 8.609 1.00 15.21 H new ATOM 931 N ALA A 63 10.783 -6.249 12.524 1.00 40.45 N ATOM 932 CA ALA A 63 11.318 -5.018 13.094 1.00 72.24 C ATOM 933 C ALA A 63 12.832 -4.950 12.929 1.00 3.12 C ATOM 934 O ALA A 63 13.507 -5.963 12.745 1.00 22.14 O ATOM 935 CB ALA A 63 10.939 -4.909 14.563 1.00 30.21 C ATOM 0 H ALA A 63 10.811 -7.052 13.152 1.00 40.45 H new ATOM 0 HA ALA A 63 10.882 -4.177 12.555 1.00 72.24 H new ATOM 0 HB1 ALA A 63 11.345 -3.985 14.976 1.00 30.21 H new ATOM 0 HB2 ALA A 63 9.853 -4.903 14.659 1.00 30.21 H new ATOM 0 HB3 ALA A 63 11.347 -5.760 15.108 1.00 30.21 H new