USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 TYR OH : rot -20:sc= 0.136 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.321 USER MOD Single : A 11 TYR OH : rot -167:sc= 1.25 USER MOD Single : A 12 GLN : amide:sc= 0.859 K(o=0.86,f=-4.2!) USER MOD Single : A 13 THR OG1 : rot 79:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ -140:sc= 1.6 (180deg=-0.548) USER MOD Single : A 21 HIS : no HD1:sc= -0.115 K(o=-0.11,f=-0.82) USER MOD Single : A 23 ASN : amide:sc= 0.166 K(o=0.17,f=-5!) USER MOD Single : A 25 TYR OH : rot 0:sc= 0.456 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 1.03 K(o=1,f=-4.4!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 44 GLN : amide:sc= -0.0122 X(o=-0.012,f=-0.16) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 1.16 K(o=1.2,f=-9!) USER MOD Single : A 51 ASN : amide:sc= -0.105 K(o=-0.11,f=-1.1) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0203) USER MOD ----------------------------------------------------------------- ATOM 32 N TYR A 8 -0.988 5.923 8.961 1.00 0.86 N ATOM 33 CA TYR A 8 -2.057 5.480 8.080 1.00 0.67 C ATOM 34 C TYR A 8 -3.382 5.533 8.838 1.00 0.60 C ATOM 35 O TYR A 8 -3.431 5.209 10.024 1.00 0.87 O ATOM 36 CB TYR A 8 -1.810 4.047 7.589 1.00 0.65 C ATOM 37 CG TYR A 8 -0.376 3.736 7.208 1.00 0.77 C ATOM 38 CD1 TYR A 8 0.082 3.991 5.903 1.00 1.44 C ATOM 39 CD2 TYR A 8 0.522 3.262 8.184 1.00 0.98 C ATOM 40 CE1 TYR A 8 1.441 3.817 5.590 1.00 1.64 C ATOM 41 CE2 TYR A 8 1.886 3.122 7.879 1.00 1.16 C ATOM 42 CZ TYR A 8 2.347 3.413 6.585 1.00 1.24 C ATOM 43 OH TYR A 8 3.676 3.309 6.298 1.00 1.55 O ATOM 0 HA TYR A 8 -2.089 6.139 7.213 1.00 0.67 H new ATOM 0 HB2 TYR A 8 -2.121 3.353 8.370 1.00 0.65 H new ATOM 0 HB3 TYR A 8 -2.448 3.861 6.725 1.00 0.65 H new ATOM 0 HD1 TYR A 8 -0.610 4.320 5.142 1.00 1.44 H new ATOM 0 HD2 TYR A 8 0.161 3.006 9.169 1.00 0.98 H new ATOM 0 HE1 TYR A 8 1.789 3.994 4.583 1.00 1.64 H new ATOM 0 HE2 TYR A 8 2.579 2.791 8.638 1.00 1.16 H new ATOM 0 HH TYR A 8 3.796 3.231 5.328 1.00 1.55 H new ATOM 53 N THR A 9 -4.465 5.890 8.152 1.00 0.50 N ATOM 54 CA THR A 9 -5.802 5.776 8.721 1.00 0.55 C ATOM 55 C THR A 9 -6.280 4.321 8.651 1.00 0.38 C ATOM 56 O THR A 9 -5.671 3.481 7.982 1.00 0.31 O ATOM 57 CB THR A 9 -6.783 6.724 8.013 1.00 0.77 C ATOM 58 OG1 THR A 9 -7.108 6.236 6.729 1.00 2.15 O ATOM 59 CG2 THR A 9 -6.228 8.148 7.898 1.00 1.16 C ATOM 0 H THR A 9 -4.441 6.260 7.202 1.00 0.50 H new ATOM 0 HA THR A 9 -5.764 6.073 9.769 1.00 0.55 H new ATOM 0 HB THR A 9 -7.684 6.763 8.626 1.00 0.77 H new ATOM 0 HG1 THR A 9 -7.735 6.851 6.294 1.00 2.15 H new ATOM 0 HG21 THR A 9 -6.955 8.782 7.391 1.00 1.16 H new ATOM 0 HG22 THR A 9 -6.033 8.544 8.895 1.00 1.16 H new ATOM 0 HG23 THR A 9 -5.300 8.132 7.326 1.00 1.16 H new ATOM 67 N ARG A 10 -7.405 4.022 9.310 1.00 0.44 N ATOM 68 CA ARG A 10 -8.070 2.730 9.191 1.00 0.46 C ATOM 69 C ARG A 10 -8.371 2.445 7.720 1.00 0.41 C ATOM 70 O ARG A 10 -7.995 1.407 7.187 1.00 0.40 O ATOM 71 CB ARG A 10 -9.364 2.748 10.018 1.00 0.60 C ATOM 72 CG ARG A 10 -10.063 1.382 10.117 1.00 0.79 C ATOM 73 CD ARG A 10 -9.239 0.345 10.894 1.00 1.97 C ATOM 74 NE ARG A 10 -10.012 -0.890 11.108 1.00 2.59 N ATOM 75 CZ ARG A 10 -9.589 -1.950 11.819 1.00 4.06 C ATOM 76 NH1 ARG A 10 -8.383 -1.924 12.396 1.00 5.20 N ATOM 77 NH2 ARG A 10 -10.373 -3.026 11.949 1.00 4.85 N ATOM 0 H ARG A 10 -7.876 4.672 9.939 1.00 0.44 H new ATOM 0 HA ARG A 10 -7.422 1.940 9.571 1.00 0.46 H new ATOM 0 HB2 ARG A 10 -9.135 3.101 11.024 1.00 0.60 H new ATOM 0 HB3 ARG A 10 -10.055 3.467 9.577 1.00 0.60 H new ATOM 0 HG2 ARG A 10 -11.030 1.509 10.603 1.00 0.79 H new ATOM 0 HG3 ARG A 10 -10.258 1.005 9.113 1.00 0.79 H new ATOM 0 HD2 ARG A 10 -8.325 0.116 10.345 1.00 1.97 H new ATOM 0 HD3 ARG A 10 -8.938 0.761 11.855 1.00 1.97 H new ATOM 0 HE ARG A 10 -10.938 -0.946 10.685 1.00 2.59 H new ATOM 0 HH11 ARG A 10 -7.787 -1.102 12.296 1.00 5.20 H new ATOM 0 HH12 ARG A 10 -8.059 -2.726 12.936 1.00 5.20 H new ATOM 0 HH21 ARG A 10 -11.293 -3.043 11.509 1.00 4.85 H new ATOM 0 HH22 ARG A 10 -10.051 -3.829 12.489 1.00 4.85 H new ATOM 91 N TYR A 11 -9.045 3.396 7.075 1.00 0.43 N ATOM 92 CA TYR A 11 -9.362 3.355 5.653 1.00 0.46 C ATOM 93 C TYR A 11 -8.115 3.076 4.813 1.00 0.42 C ATOM 94 O TYR A 11 -8.100 2.171 3.980 1.00 0.50 O ATOM 95 CB TYR A 11 -9.985 4.689 5.239 1.00 0.55 C ATOM 96 CG TYR A 11 -10.008 4.906 3.739 1.00 0.69 C ATOM 97 CD1 TYR A 11 -10.632 3.971 2.891 1.00 0.77 C ATOM 98 CD2 TYR A 11 -9.230 5.940 3.184 1.00 0.87 C ATOM 99 CE1 TYR A 11 -10.437 4.045 1.500 1.00 0.99 C ATOM 100 CE2 TYR A 11 -9.040 6.014 1.796 1.00 1.08 C ATOM 101 CZ TYR A 11 -9.628 5.056 0.954 1.00 1.14 C ATOM 102 OH TYR A 11 -9.425 5.107 -0.391 1.00 1.40 O ATOM 0 H TYR A 11 -9.393 4.235 7.540 1.00 0.43 H new ATOM 0 HA TYR A 11 -10.069 2.544 5.477 1.00 0.46 H new ATOM 0 HB2 TYR A 11 -11.005 4.739 5.621 1.00 0.55 H new ATOM 0 HB3 TYR A 11 -9.429 5.501 5.707 1.00 0.55 H new ATOM 0 HD1 TYR A 11 -11.260 3.198 3.308 1.00 0.77 H new ATOM 0 HD2 TYR A 11 -8.778 6.679 3.829 1.00 0.87 H new ATOM 0 HE1 TYR A 11 -10.910 3.323 0.850 1.00 0.99 H new ATOM 0 HE2 TYR A 11 -8.441 6.808 1.375 1.00 1.08 H new ATOM 0 HH TYR A 11 -8.690 5.725 -0.588 1.00 1.40 H new ATOM 112 N GLN A 12 -7.069 3.873 5.015 1.00 0.35 N ATOM 113 CA GLN A 12 -5.832 3.708 4.286 1.00 0.31 C ATOM 114 C GLN A 12 -5.287 2.286 4.472 1.00 0.29 C ATOM 115 O GLN A 12 -4.975 1.610 3.492 1.00 0.34 O ATOM 116 CB GLN A 12 -4.869 4.799 4.750 1.00 0.29 C ATOM 117 CG GLN A 12 -5.256 6.168 4.165 1.00 0.34 C ATOM 118 CD GLN A 12 -4.235 7.256 4.493 1.00 0.38 C ATOM 119 OE1 GLN A 12 -3.510 7.144 5.477 1.00 0.53 O ATOM 120 NE2 GLN A 12 -4.170 8.295 3.661 1.00 0.41 N ATOM 0 H GLN A 12 -7.062 4.643 5.684 1.00 0.35 H new ATOM 0 HA GLN A 12 -5.982 3.822 3.212 1.00 0.31 H new ATOM 0 HB2 GLN A 12 -4.872 4.852 5.839 1.00 0.29 H new ATOM 0 HB3 GLN A 12 -3.854 4.545 4.446 1.00 0.29 H new ATOM 0 HG2 GLN A 12 -5.355 6.082 3.083 1.00 0.34 H new ATOM 0 HG3 GLN A 12 -6.232 6.462 4.552 1.00 0.34 H new ATOM 0 HE21 GLN A 12 -4.794 8.343 2.856 1.00 0.41 H new ATOM 0 HE22 GLN A 12 -3.496 9.042 3.829 1.00 0.41 H new ATOM 129 N THR A 13 -5.229 1.810 5.720 1.00 0.26 N ATOM 130 CA THR A 13 -4.876 0.425 6.028 1.00 0.32 C ATOM 131 C THR A 13 -5.773 -0.549 5.246 1.00 0.43 C ATOM 132 O THR A 13 -5.291 -1.541 4.703 1.00 0.45 O ATOM 133 CB THR A 13 -4.932 0.184 7.545 1.00 0.39 C ATOM 134 OG1 THR A 13 -4.161 1.162 8.215 1.00 0.39 O ATOM 135 CG2 THR A 13 -4.366 -1.191 7.910 1.00 0.51 C ATOM 0 H THR A 13 -5.426 2.377 6.545 1.00 0.26 H new ATOM 0 HA THR A 13 -3.851 0.238 5.709 1.00 0.32 H new ATOM 0 HB THR A 13 -5.978 0.239 7.847 1.00 0.39 H new ATOM 0 HG1 THR A 13 -4.673 1.995 8.278 1.00 0.39 H new ATOM 0 HG21 THR A 13 -4.419 -1.332 8.990 1.00 0.51 H new ATOM 0 HG22 THR A 13 -4.948 -1.968 7.414 1.00 0.51 H new ATOM 0 HG23 THR A 13 -3.327 -1.254 7.587 1.00 0.51 H new ATOM 143 N LEU A 14 -7.075 -0.263 5.167 1.00 0.55 N ATOM 144 CA LEU A 14 -8.026 -1.034 4.381 1.00 0.75 C ATOM 145 C LEU A 14 -7.564 -1.145 2.927 1.00 0.73 C ATOM 146 O LEU A 14 -7.413 -2.255 2.424 1.00 0.74 O ATOM 147 CB LEU A 14 -9.428 -0.399 4.471 1.00 0.87 C ATOM 148 CG LEU A 14 -10.535 -1.421 4.731 1.00 1.38 C ATOM 149 CD1 LEU A 14 -11.881 -0.700 4.858 1.00 1.45 C ATOM 150 CD2 LEU A 14 -10.624 -2.482 3.625 1.00 1.98 C ATOM 0 H LEU A 14 -7.499 0.524 5.657 1.00 0.55 H new ATOM 0 HA LEU A 14 -8.080 -2.043 4.790 1.00 0.75 H new ATOM 0 HB2 LEU A 14 -9.433 0.344 5.269 1.00 0.87 H new ATOM 0 HB3 LEU A 14 -9.641 0.130 3.542 1.00 0.87 H new ATOM 0 HG LEU A 14 -10.291 -1.936 5.660 1.00 1.38 H new ATOM 0 HD11 LEU A 14 -12.669 -1.430 5.043 1.00 1.45 H new ATOM 0 HD12 LEU A 14 -11.839 0.006 5.687 1.00 1.45 H new ATOM 0 HD13 LEU A 14 -12.094 -0.163 3.934 1.00 1.45 H new ATOM 0 HD21 LEU A 14 -11.425 -3.183 3.857 1.00 1.98 H new ATOM 0 HD22 LEU A 14 -10.832 -1.997 2.671 1.00 1.98 H new ATOM 0 HD23 LEU A 14 -9.678 -3.020 3.560 1.00 1.98 H new ATOM 162 N GLU A 15 -7.326 -0.014 2.251 1.00 0.72 N ATOM 163 CA GLU A 15 -6.925 -0.038 0.843 1.00 0.74 C ATOM 164 C GLU A 15 -5.600 -0.787 0.702 1.00 0.56 C ATOM 165 O GLU A 15 -5.413 -1.587 -0.211 1.00 0.61 O ATOM 166 CB GLU A 15 -6.840 1.382 0.265 1.00 0.88 C ATOM 167 CG GLU A 15 -6.254 1.486 -1.165 1.00 1.35 C ATOM 168 CD GLU A 15 -6.877 0.616 -2.258 1.00 1.83 C ATOM 169 OE1 GLU A 15 -7.980 0.076 -2.039 1.00 2.05 O ATOM 170 OE2 GLU A 15 -6.228 0.502 -3.328 1.00 3.24 O ATOM 0 H GLU A 15 -7.404 0.920 2.654 1.00 0.72 H new ATOM 0 HA GLU A 15 -7.684 -0.566 0.266 1.00 0.74 H new ATOM 0 HB2 GLU A 15 -7.841 1.814 0.261 1.00 0.88 H new ATOM 0 HB3 GLU A 15 -6.232 1.992 0.933 1.00 0.88 H new ATOM 0 HG2 GLU A 15 -6.329 2.526 -1.482 1.00 1.35 H new ATOM 0 HG3 GLU A 15 -5.192 1.245 -1.110 1.00 1.35 H new ATOM 177 N LEU A 16 -4.670 -0.550 1.625 1.00 0.42 N ATOM 178 CA LEU A 16 -3.398 -1.235 1.648 1.00 0.33 C ATOM 179 C LEU A 16 -3.571 -2.744 1.701 1.00 0.33 C ATOM 180 O LEU A 16 -2.960 -3.461 0.908 1.00 0.34 O ATOM 181 CB LEU A 16 -2.612 -0.743 2.855 1.00 0.26 C ATOM 182 CG LEU A 16 -2.009 0.634 2.607 1.00 0.38 C ATOM 183 CD1 LEU A 16 -1.631 1.258 3.947 1.00 0.42 C ATOM 184 CD2 LEU A 16 -0.769 0.490 1.725 1.00 0.50 C ATOM 0 H LEU A 16 -4.787 0.128 2.378 1.00 0.42 H new ATOM 0 HA LEU A 16 -2.857 -1.013 0.728 1.00 0.33 H new ATOM 0 HB2 LEU A 16 -3.267 -0.703 3.725 1.00 0.26 H new ATOM 0 HB3 LEU A 16 -1.818 -1.453 3.087 1.00 0.26 H new ATOM 0 HG LEU A 16 -2.731 1.275 2.102 1.00 0.38 H new ATOM 0 HD11 LEU A 16 -1.198 2.244 3.780 1.00 0.42 H new ATOM 0 HD12 LEU A 16 -2.522 1.353 4.568 1.00 0.42 H new ATOM 0 HD13 LEU A 16 -0.903 0.623 4.452 1.00 0.42 H new ATOM 0 HD21 LEU A 16 -0.334 1.473 1.545 1.00 0.50 H new ATOM 0 HD22 LEU A 16 -0.038 -0.144 2.226 1.00 0.50 H new ATOM 0 HD23 LEU A 16 -1.050 0.038 0.774 1.00 0.50 H new ATOM 196 N GLU A 17 -4.390 -3.248 2.622 1.00 0.38 N ATOM 197 CA GLU A 17 -4.592 -4.674 2.721 1.00 0.47 C ATOM 198 C GLU A 17 -5.366 -5.188 1.502 1.00 0.57 C ATOM 199 O GLU A 17 -5.058 -6.259 0.975 1.00 0.61 O ATOM 200 CB GLU A 17 -5.235 -5.009 4.071 1.00 0.52 C ATOM 201 CG GLU A 17 -4.362 -6.057 4.775 1.00 0.69 C ATOM 202 CD GLU A 17 -5.053 -6.760 5.933 1.00 1.18 C ATOM 203 OE1 GLU A 17 -6.120 -6.283 6.366 1.00 2.67 O ATOM 204 OE2 GLU A 17 -4.439 -7.751 6.394 1.00 2.04 O ATOM 0 H GLU A 17 -4.914 -2.691 3.297 1.00 0.38 H new ATOM 0 HA GLU A 17 -3.638 -5.201 2.700 1.00 0.47 H new ATOM 0 HB2 GLU A 17 -5.320 -4.112 4.684 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -6.245 -5.392 3.926 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -4.048 -6.803 4.045 1.00 0.69 H new ATOM 0 HG3 GLU A 17 -3.458 -5.573 5.144 1.00 0.69 H new ATOM 211 N LYS A 18 -6.323 -4.395 1.013 1.00 0.64 N ATOM 212 CA LYS A 18 -7.023 -4.653 -0.234 1.00 0.77 C ATOM 213 C LYS A 18 -6.045 -4.721 -1.408 1.00 0.81 C ATOM 214 O LYS A 18 -6.312 -5.470 -2.351 1.00 1.17 O ATOM 215 CB LYS A 18 -8.153 -3.631 -0.446 1.00 0.82 C ATOM 216 CG LYS A 18 -8.954 -3.862 -1.739 1.00 1.04 C ATOM 217 CD LYS A 18 -8.352 -3.090 -2.931 1.00 2.38 C ATOM 218 CE LYS A 18 -8.580 -3.756 -4.299 1.00 3.29 C ATOM 219 NZ LYS A 18 -8.012 -5.121 -4.369 1.00 4.59 N ATOM 0 H LYS A 18 -6.633 -3.545 1.484 1.00 0.64 H new ATOM 0 HA LYS A 18 -7.498 -5.632 -0.176 1.00 0.77 H new ATOM 0 HB2 LYS A 18 -8.833 -3.671 0.405 1.00 0.82 H new ATOM 0 HB3 LYS A 18 -7.726 -2.628 -0.466 1.00 0.82 H new ATOM 0 HG2 LYS A 18 -8.974 -4.927 -1.969 1.00 1.04 H new ATOM 0 HG3 LYS A 18 -9.987 -3.549 -1.588 1.00 1.04 H new ATOM 0 HD2 LYS A 18 -8.780 -2.088 -2.953 1.00 2.38 H new ATOM 0 HD3 LYS A 18 -7.280 -2.976 -2.770 1.00 2.38 H new ATOM 0 HE2 LYS A 18 -9.650 -3.801 -4.503 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -8.132 -3.140 -5.078 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -7.573 -5.267 -5.301 1.00 4.59 H new ATOM 0 HZ2 LYS A 18 -7.293 -5.237 -3.626 1.00 4.59 H new ATOM 0 HZ3 LYS A 18 -8.770 -5.820 -4.229 1.00 4.59 H new ATOM 233 N GLU A 19 -4.937 -3.966 -1.405 1.00 0.57 N ATOM 234 CA GLU A 19 -3.888 -4.223 -2.374 1.00 0.55 C ATOM 235 C GLU A 19 -3.246 -5.561 -2.020 1.00 0.48 C ATOM 236 O GLU A 19 -3.312 -6.482 -2.821 1.00 0.69 O ATOM 237 CB GLU A 19 -2.896 -3.054 -2.442 1.00 0.75 C ATOM 238 CG GLU A 19 -1.721 -3.323 -3.401 1.00 2.05 C ATOM 239 CD GLU A 19 -2.113 -3.571 -4.851 1.00 2.19 C ATOM 240 OE1 GLU A 19 -3.240 -3.180 -5.229 1.00 2.10 O ATOM 241 OE2 GLU A 19 -1.258 -4.122 -5.576 1.00 3.28 O ATOM 0 H GLU A 19 -4.756 -3.197 -0.759 1.00 0.57 H new ATOM 0 HA GLU A 19 -4.294 -4.296 -3.383 1.00 0.55 H new ATOM 0 HB2 GLU A 19 -3.422 -2.155 -2.763 1.00 0.75 H new ATOM 0 HB3 GLU A 19 -2.506 -2.856 -1.444 1.00 0.75 H new ATOM 0 HG2 GLU A 19 -1.041 -2.472 -3.365 1.00 2.05 H new ATOM 0 HG3 GLU A 19 -1.167 -4.189 -3.038 1.00 2.05 H new ATOM 248 N PHE A 20 -2.684 -5.686 -0.815 1.00 0.41 N ATOM 249 CA PHE A 20 -1.861 -6.817 -0.389 1.00 0.47 C ATOM 250 C PHE A 20 -2.463 -8.182 -0.743 1.00 0.48 C ATOM 251 O PHE A 20 -1.783 -9.058 -1.271 1.00 0.58 O ATOM 252 CB PHE A 20 -1.592 -6.720 1.116 1.00 0.54 C ATOM 253 CG PHE A 20 -0.406 -7.549 1.565 1.00 0.59 C ATOM 254 CD1 PHE A 20 -0.565 -8.917 1.852 1.00 0.65 C ATOM 255 CD2 PHE A 20 0.887 -6.996 1.507 1.00 0.75 C ATOM 256 CE1 PHE A 20 0.562 -9.718 2.101 1.00 0.71 C ATOM 257 CE2 PHE A 20 2.012 -7.796 1.760 1.00 0.81 C ATOM 258 CZ PHE A 20 1.850 -9.156 2.071 1.00 0.74 C ATOM 0 H PHE A 20 -2.794 -4.980 -0.087 1.00 0.41 H new ATOM 0 HA PHE A 20 -0.924 -6.753 -0.942 1.00 0.47 H new ATOM 0 HB2 PHE A 20 -1.419 -5.677 1.381 1.00 0.54 H new ATOM 0 HB3 PHE A 20 -2.480 -7.044 1.659 1.00 0.54 H new ATOM 0 HD1 PHE A 20 -1.553 -9.351 1.881 1.00 0.65 H new ATOM 0 HD2 PHE A 20 1.014 -5.951 1.267 1.00 0.75 H new ATOM 0 HE1 PHE A 20 0.438 -10.769 2.316 1.00 0.71 H new ATOM 0 HE2 PHE A 20 3.002 -7.366 1.716 1.00 0.81 H new ATOM 0 HZ PHE A 20 2.713 -9.769 2.287 1.00 0.74 H new ATOM 268 N HIS A 21 -3.741 -8.372 -0.410 1.00 0.47 N ATOM 269 CA HIS A 21 -4.485 -9.592 -0.701 1.00 0.57 C ATOM 270 C HIS A 21 -4.500 -9.904 -2.205 1.00 0.59 C ATOM 271 O HIS A 21 -4.498 -11.067 -2.603 1.00 0.83 O ATOM 272 CB HIS A 21 -5.912 -9.407 -0.163 1.00 0.92 C ATOM 273 CG HIS A 21 -6.876 -10.522 -0.488 1.00 2.20 C ATOM 274 ND1 HIS A 21 -6.556 -11.833 -0.770 1.00 3.24 N ATOM 275 CD2 HIS A 21 -8.235 -10.395 -0.607 1.00 3.44 C ATOM 276 CE1 HIS A 21 -7.701 -12.478 -1.047 1.00 4.64 C ATOM 277 NE2 HIS A 21 -8.751 -11.645 -0.961 1.00 4.82 N ATOM 0 H HIS A 21 -4.295 -7.668 0.078 1.00 0.47 H new ATOM 0 HA HIS A 21 -4.002 -10.441 -0.217 1.00 0.57 H new ATOM 0 HB2 HIS A 21 -5.862 -9.297 0.920 1.00 0.92 H new ATOM 0 HB3 HIS A 21 -6.314 -8.475 -0.560 1.00 0.92 H new ATOM 0 HD2 HIS A 21 -8.806 -9.491 -0.455 1.00 3.44 H new ATOM 0 HE1 HIS A 21 -7.768 -13.525 -1.304 1.00 4.64 H new ATOM 0 HE2 HIS A 21 -9.731 -11.878 -1.122 1.00 4.82 H new ATOM 285 N PHE A 22 -4.576 -8.851 -3.016 1.00 0.67 N ATOM 286 CA PHE A 22 -4.829 -8.853 -4.447 1.00 0.73 C ATOM 287 C PHE A 22 -3.511 -9.014 -5.213 1.00 0.73 C ATOM 288 O PHE A 22 -3.399 -9.858 -6.098 1.00 1.00 O ATOM 289 CB PHE A 22 -5.520 -7.515 -4.749 1.00 0.73 C ATOM 290 CG PHE A 22 -6.433 -7.430 -5.951 1.00 0.90 C ATOM 291 CD1 PHE A 22 -7.676 -8.090 -5.912 1.00 1.65 C ATOM 292 CD2 PHE A 22 -6.203 -6.435 -6.920 1.00 1.31 C ATOM 293 CE1 PHE A 22 -8.693 -7.735 -6.815 1.00 2.50 C ATOM 294 CE2 PHE A 22 -7.221 -6.080 -7.823 1.00 1.97 C ATOM 295 CZ PHE A 22 -8.471 -6.720 -7.761 1.00 2.56 C ATOM 0 H PHE A 22 -4.452 -7.904 -2.658 1.00 0.67 H new ATOM 0 HA PHE A 22 -5.461 -9.684 -4.759 1.00 0.73 H new ATOM 0 HB2 PHE A 22 -6.102 -7.237 -3.870 1.00 0.73 H new ATOM 0 HB3 PHE A 22 -4.743 -6.760 -4.869 1.00 0.73 H new ATOM 0 HD1 PHE A 22 -7.849 -8.871 -5.186 1.00 1.65 H new ATOM 0 HD2 PHE A 22 -5.243 -5.943 -6.970 1.00 1.31 H new ATOM 0 HE1 PHE A 22 -9.646 -8.243 -6.782 1.00 2.50 H new ATOM 0 HE2 PHE A 22 -7.042 -5.315 -8.564 1.00 1.97 H new ATOM 0 HZ PHE A 22 -9.260 -6.432 -8.440 1.00 2.56 H new ATOM 305 N ASN A 23 -2.508 -8.206 -4.860 1.00 0.68 N ATOM 306 CA ASN A 23 -1.142 -8.286 -5.340 1.00 0.82 C ATOM 307 C ASN A 23 -0.227 -7.867 -4.184 1.00 0.78 C ATOM 308 O ASN A 23 -0.616 -7.078 -3.330 1.00 0.99 O ATOM 309 CB ASN A 23 -0.931 -7.377 -6.567 1.00 1.06 C ATOM 310 CG ASN A 23 0.529 -6.937 -6.604 1.00 1.42 C ATOM 311 OD1 ASN A 23 1.414 -7.718 -6.950 1.00 2.22 O ATOM 312 ND2 ASN A 23 0.817 -5.784 -6.015 1.00 1.15 N ATOM 0 H ASN A 23 -2.642 -7.442 -4.198 1.00 0.68 H new ATOM 0 HA ASN A 23 -0.912 -9.302 -5.660 1.00 0.82 H new ATOM 0 HB2 ASN A 23 -1.188 -7.911 -7.482 1.00 1.06 H new ATOM 0 HB3 ASN A 23 -1.586 -6.508 -6.511 1.00 1.06 H new ATOM 0 HD21 ASN A 23 1.789 -5.529 -5.840 1.00 1.15 H new ATOM 0 HD22 ASN A 23 0.066 -5.152 -5.737 1.00 1.15 H new ATOM 319 N ARG A 24 1.013 -8.362 -4.194 1.00 0.89 N ATOM 320 CA ARG A 24 2.031 -8.012 -3.222 1.00 0.98 C ATOM 321 C ARG A 24 3.096 -7.043 -3.750 1.00 0.92 C ATOM 322 O ARG A 24 3.649 -6.275 -2.958 1.00 1.06 O ATOM 323 CB ARG A 24 2.685 -9.299 -2.740 1.00 1.24 C ATOM 324 CG ARG A 24 1.864 -9.884 -1.581 1.00 1.41 C ATOM 325 CD ARG A 24 2.109 -11.380 -1.386 1.00 1.45 C ATOM 326 NE ARG A 24 3.544 -11.688 -1.300 1.00 2.77 N ATOM 327 CZ ARG A 24 4.145 -12.738 -1.881 1.00 3.78 C ATOM 328 NH1 ARG A 24 3.436 -13.684 -2.494 1.00 3.72 N ATOM 329 NH2 ARG A 24 5.470 -12.837 -1.862 1.00 5.60 N ATOM 0 H ARG A 24 1.336 -9.029 -4.895 1.00 0.89 H new ATOM 0 HA ARG A 24 1.538 -7.481 -2.408 1.00 0.98 H new ATOM 0 HB2 ARG A 24 2.745 -10.018 -3.557 1.00 1.24 H new ATOM 0 HB3 ARG A 24 3.706 -9.101 -2.414 1.00 1.24 H new ATOM 0 HG2 ARG A 24 2.113 -9.355 -0.661 1.00 1.41 H new ATOM 0 HG3 ARG A 24 0.804 -9.714 -1.769 1.00 1.41 H new ATOM 0 HD2 ARG A 24 1.609 -11.715 -0.477 1.00 1.45 H new ATOM 0 HD3 ARG A 24 1.667 -11.933 -2.215 1.00 1.45 H new ATOM 0 HE ARG A 24 4.129 -11.054 -0.756 1.00 2.77 H new ATOM 0 HH11 ARG A 24 2.419 -13.618 -2.528 1.00 3.72 H new ATOM 0 HH12 ARG A 24 3.910 -14.475 -2.930 1.00 3.72 H new ATOM 0 HH21 ARG A 24 6.029 -12.116 -1.406 1.00 5.60 H new ATOM 0 HH22 ARG A 24 5.928 -13.634 -2.303 1.00 5.60 H new ATOM 343 N TYR A 25 3.463 -7.109 -5.033 1.00 0.87 N ATOM 344 CA TYR A 25 4.609 -6.377 -5.553 1.00 0.95 C ATOM 345 C TYR A 25 4.129 -5.274 -6.485 1.00 0.98 C ATOM 346 O TYR A 25 3.576 -5.537 -7.548 1.00 1.30 O ATOM 347 CB TYR A 25 5.545 -7.360 -6.254 1.00 1.10 C ATOM 348 CG TYR A 25 6.136 -8.367 -5.288 1.00 1.32 C ATOM 349 CD1 TYR A 25 7.161 -7.971 -4.408 1.00 3.34 C ATOM 350 CD2 TYR A 25 5.533 -9.628 -5.134 1.00 2.10 C ATOM 351 CE1 TYR A 25 7.555 -8.816 -3.356 1.00 3.55 C ATOM 352 CE2 TYR A 25 5.934 -10.475 -4.090 1.00 2.20 C ATOM 353 CZ TYR A 25 6.937 -10.066 -3.196 1.00 1.90 C ATOM 354 OH TYR A 25 7.230 -10.833 -2.104 1.00 2.24 O ATOM 0 H TYR A 25 2.974 -7.669 -5.732 1.00 0.87 H new ATOM 0 HA TYR A 25 5.163 -5.900 -4.745 1.00 0.95 H new ATOM 0 HB2 TYR A 25 4.998 -7.886 -7.037 1.00 1.10 H new ATOM 0 HB3 TYR A 25 6.350 -6.810 -6.742 1.00 1.10 H new ATOM 0 HD1 TYR A 25 7.646 -7.015 -4.542 1.00 3.34 H new ATOM 0 HD2 TYR A 25 4.761 -9.945 -5.820 1.00 2.10 H new ATOM 0 HE1 TYR A 25 8.331 -8.504 -2.673 1.00 3.55 H new ATOM 0 HE2 TYR A 25 5.470 -11.444 -3.974 1.00 2.20 H new ATOM 0 HH TYR A 25 7.883 -10.366 -1.542 1.00 2.24 H new ATOM 364 N LEU A 26 4.339 -4.025 -6.072 1.00 0.97 N ATOM 365 CA LEU A 26 3.814 -2.872 -6.762 1.00 0.98 C ATOM 366 C LEU A 26 4.773 -2.422 -7.850 1.00 1.07 C ATOM 367 O LEU A 26 5.879 -1.964 -7.570 1.00 1.30 O ATOM 368 CB LEU A 26 3.537 -1.750 -5.774 1.00 0.98 C ATOM 369 CG LEU A 26 2.273 -2.033 -4.955 1.00 0.97 C ATOM 370 CD1 LEU A 26 2.235 -1.016 -3.825 1.00 1.25 C ATOM 371 CD2 LEU A 26 1.016 -1.855 -5.814 1.00 1.01 C ATOM 0 H LEU A 26 4.884 -3.794 -5.241 1.00 0.97 H new ATOM 0 HA LEU A 26 2.872 -3.144 -7.239 1.00 0.98 H new ATOM 0 HB2 LEU A 26 4.389 -1.633 -5.104 1.00 0.98 H new ATOM 0 HB3 LEU A 26 3.422 -0.809 -6.311 1.00 0.98 H new ATOM 0 HG LEU A 26 2.294 -3.057 -4.583 1.00 0.97 H new ATOM 0 HD11 LEU A 26 1.347 -1.183 -3.215 1.00 1.25 H new ATOM 0 HD12 LEU A 26 3.126 -1.126 -3.207 1.00 1.25 H new ATOM 0 HD13 LEU A 26 2.205 -0.009 -4.242 1.00 1.25 H new ATOM 0 HD21 LEU A 26 0.131 -2.061 -5.211 1.00 1.01 H new ATOM 0 HD22 LEU A 26 0.971 -0.831 -6.186 1.00 1.01 H new ATOM 0 HD23 LEU A 26 1.050 -2.546 -6.656 1.00 1.01 H new ATOM 383 N THR A 27 4.316 -2.556 -9.090 1.00 1.12 N ATOM 384 CA THR A 27 5.166 -2.431 -10.266 1.00 1.49 C ATOM 385 C THR A 27 5.485 -0.960 -10.552 1.00 1.68 C ATOM 386 O THR A 27 6.652 -0.582 -10.622 1.00 3.50 O ATOM 387 CB THR A 27 4.566 -3.212 -11.453 1.00 1.88 C ATOM 388 OG1 THR A 27 5.479 -3.269 -12.529 1.00 3.19 O ATOM 389 CG2 THR A 27 3.219 -2.690 -11.968 1.00 1.28 C ATOM 0 H THR A 27 3.340 -2.756 -9.308 1.00 1.12 H new ATOM 0 HA THR A 27 6.133 -2.897 -10.078 1.00 1.49 H new ATOM 0 HB THR A 27 4.372 -4.206 -11.049 1.00 1.88 H new ATOM 0 HG1 THR A 27 5.080 -3.770 -13.271 1.00 3.19 H new ATOM 0 HG21 THR A 27 2.884 -3.307 -12.802 1.00 1.28 H new ATOM 0 HG22 THR A 27 2.482 -2.732 -11.166 1.00 1.28 H new ATOM 0 HG23 THR A 27 3.332 -1.659 -12.303 1.00 1.28 H new ATOM 397 N ARG A 28 4.455 -0.123 -10.722 1.00 1.19 N ATOM 398 CA ARG A 28 4.623 1.296 -11.009 1.00 1.32 C ATOM 399 C ARG A 28 3.313 2.039 -10.736 1.00 1.13 C ATOM 400 O ARG A 28 3.090 2.489 -9.613 1.00 1.37 O ATOM 401 CB ARG A 28 5.169 1.497 -12.439 1.00 2.07 C ATOM 402 CG ARG A 28 5.515 2.965 -12.733 1.00 2.32 C ATOM 403 CD ARG A 28 6.034 3.135 -14.169 1.00 3.38 C ATOM 404 NE ARG A 28 7.260 2.355 -14.424 1.00 4.15 N ATOM 405 CZ ARG A 28 8.512 2.730 -14.111 1.00 4.57 C ATOM 406 NH1 ARG A 28 8.724 3.883 -13.467 1.00 4.30 N ATOM 407 NH2 ARG A 28 9.547 1.950 -14.442 1.00 5.99 N ATOM 0 H ARG A 28 3.480 -0.417 -10.663 1.00 1.19 H new ATOM 0 HA ARG A 28 5.369 1.729 -10.343 1.00 1.32 H new ATOM 0 HB2 ARG A 28 6.059 0.883 -12.575 1.00 2.07 H new ATOM 0 HB3 ARG A 28 4.429 1.150 -13.160 1.00 2.07 H new ATOM 0 HG2 ARG A 28 4.631 3.586 -12.587 1.00 2.32 H new ATOM 0 HG3 ARG A 28 6.269 3.312 -12.027 1.00 2.32 H new ATOM 0 HD2 ARG A 28 5.259 2.827 -14.871 1.00 3.38 H new ATOM 0 HD3 ARG A 28 6.233 4.190 -14.357 1.00 3.38 H new ATOM 0 HE ARG A 28 7.147 1.449 -14.879 1.00 4.15 H new ATOM 0 HH11 ARG A 28 7.935 4.478 -13.213 1.00 4.30 H new ATOM 0 HH12 ARG A 28 9.674 4.167 -13.230 1.00 4.30 H new ATOM 0 HH21 ARG A 28 9.386 1.070 -14.932 1.00 5.99 H new ATOM 0 HH22 ARG A 28 10.497 2.235 -14.204 1.00 5.99 H new ATOM 421 N ARG A 29 2.436 2.165 -11.742 1.00 1.00 N ATOM 422 CA ARG A 29 1.365 3.156 -11.699 1.00 0.85 C ATOM 423 C ARG A 29 0.398 2.862 -10.553 1.00 0.79 C ATOM 424 O ARG A 29 -0.052 3.785 -9.877 1.00 0.78 O ATOM 425 CB ARG A 29 0.628 3.246 -13.048 1.00 1.16 C ATOM 426 CG ARG A 29 0.045 4.656 -13.239 1.00 1.50 C ATOM 427 CD ARG A 29 -0.821 4.777 -14.504 1.00 1.80 C ATOM 428 NE ARG A 29 -2.203 4.306 -14.288 1.00 2.13 N ATOM 429 CZ ARG A 29 -3.161 4.997 -13.644 1.00 2.65 C ATOM 430 NH1 ARG A 29 -2.929 6.226 -13.183 1.00 3.22 N ATOM 431 NH2 ARG A 29 -4.365 4.468 -13.417 1.00 3.73 N ATOM 0 H ARG A 29 2.451 1.595 -12.588 1.00 1.00 H new ATOM 0 HA ARG A 29 1.818 4.130 -11.513 1.00 0.85 H new ATOM 0 HB2 ARG A 29 1.315 3.015 -13.862 1.00 1.16 H new ATOM 0 HB3 ARG A 29 -0.171 2.506 -13.085 1.00 1.16 H new ATOM 0 HG2 ARG A 29 -0.555 4.917 -12.367 1.00 1.50 H new ATOM 0 HG3 ARG A 29 0.861 5.377 -13.292 1.00 1.50 H new ATOM 0 HD2 ARG A 29 -0.841 5.817 -14.829 1.00 1.80 H new ATOM 0 HD3 ARG A 29 -0.365 4.201 -15.309 1.00 1.80 H new ATOM 0 HE ARG A 29 -2.451 3.387 -14.655 1.00 2.13 H new ATOM 0 HH11 ARG A 29 -2.014 6.656 -13.316 1.00 3.22 H new ATOM 0 HH12 ARG A 29 -3.667 6.736 -12.697 1.00 3.22 H new ATOM 0 HH21 ARG A 29 -4.574 3.521 -13.734 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.076 5.010 -12.927 1.00 3.73 H new ATOM 445 N ARG A 30 0.122 1.577 -10.296 1.00 0.83 N ATOM 446 CA ARG A 30 -0.716 1.185 -9.188 1.00 0.80 C ATOM 447 C ARG A 30 -0.179 1.791 -7.893 1.00 0.66 C ATOM 448 O ARG A 30 -0.975 2.377 -7.184 1.00 0.68 O ATOM 449 CB ARG A 30 -0.856 -0.338 -9.145 1.00 0.86 C ATOM 450 CG ARG A 30 -1.637 -0.848 -7.928 1.00 1.22 C ATOM 451 CD ARG A 30 -3.052 -0.273 -7.718 1.00 1.30 C ATOM 452 NE ARG A 30 -3.713 -0.979 -6.606 1.00 1.44 N ATOM 453 CZ ARG A 30 -4.608 -0.525 -5.710 1.00 1.93 C ATOM 454 NH1 ARG A 30 -5.143 0.696 -5.750 1.00 2.84 N ATOM 455 NH2 ARG A 30 -4.971 -1.323 -4.712 1.00 2.49 N ATOM 0 H ARG A 30 0.475 0.798 -10.851 1.00 0.83 H new ATOM 0 HA ARG A 30 -1.725 1.577 -9.318 1.00 0.80 H new ATOM 0 HB2 ARG A 30 -1.355 -0.675 -10.054 1.00 0.86 H new ATOM 0 HB3 ARG A 30 0.138 -0.786 -9.143 1.00 0.86 H new ATOM 0 HG2 ARG A 30 -1.719 -1.932 -8.007 1.00 1.22 H new ATOM 0 HG3 ARG A 30 -1.049 -0.638 -7.035 1.00 1.22 H new ATOM 0 HD2 ARG A 30 -2.993 0.794 -7.501 1.00 1.30 H new ATOM 0 HD3 ARG A 30 -3.638 -0.381 -8.630 1.00 1.30 H new ATOM 0 HE ARG A 30 -3.453 -1.959 -6.500 1.00 1.44 H new ATOM 0 HH11 ARG A 30 -4.878 1.345 -6.491 1.00 2.84 H new ATOM 0 HH12 ARG A 30 -5.818 0.981 -5.040 1.00 2.84 H new ATOM 0 HH21 ARG A 30 -4.573 -2.259 -4.637 1.00 2.49 H new ATOM 0 HH22 ARG A 30 -5.648 -1.000 -4.021 1.00 2.49 H new ATOM 469 N ARG A 31 1.125 1.739 -7.583 1.00 0.61 N ATOM 470 CA ARG A 31 1.649 2.347 -6.357 1.00 0.65 C ATOM 471 C ARG A 31 1.229 3.808 -6.220 1.00 0.63 C ATOM 472 O ARG A 31 0.796 4.241 -5.155 1.00 0.68 O ATOM 473 CB ARG A 31 3.174 2.275 -6.312 1.00 0.79 C ATOM 474 CG ARG A 31 3.555 2.599 -4.868 1.00 1.19 C ATOM 475 CD ARG A 31 4.862 1.957 -4.444 1.00 1.02 C ATOM 476 NE ARG A 31 5.974 2.904 -4.615 1.00 1.92 N ATOM 477 CZ ARG A 31 7.000 2.838 -5.475 1.00 2.84 C ATOM 478 NH1 ARG A 31 7.170 1.785 -6.284 1.00 3.88 N ATOM 479 NH2 ARG A 31 7.851 3.865 -5.505 1.00 3.63 N ATOM 0 H ARG A 31 1.830 1.284 -8.163 1.00 0.61 H new ATOM 0 HA ARG A 31 1.227 1.776 -5.530 1.00 0.65 H new ATOM 0 HB2 ARG A 31 3.529 1.285 -6.599 1.00 0.79 H new ATOM 0 HB3 ARG A 31 3.621 2.987 -7.005 1.00 0.79 H new ATOM 0 HG2 ARG A 31 3.633 3.680 -4.752 1.00 1.19 H new ATOM 0 HG3 ARG A 31 2.759 2.263 -4.203 1.00 1.19 H new ATOM 0 HD2 ARG A 31 4.800 1.643 -3.402 1.00 1.02 H new ATOM 0 HD3 ARG A 31 5.044 1.061 -5.037 1.00 1.02 H new ATOM 0 HE ARG A 31 5.963 3.717 -3.999 1.00 1.92 H new ATOM 0 HH11 ARG A 31 6.510 1.008 -6.255 1.00 3.88 H new ATOM 0 HH12 ARG A 31 7.959 1.760 -6.929 1.00 3.88 H new ATOM 0 HH21 ARG A 31 7.708 4.664 -4.887 1.00 3.63 H new ATOM 0 HH22 ARG A 31 8.644 3.851 -6.146 1.00 3.63 H new ATOM 493 N ILE A 32 1.380 4.575 -7.296 1.00 0.59 N ATOM 494 CA ILE A 32 0.941 5.956 -7.288 1.00 0.60 C ATOM 495 C ILE A 32 -0.564 6.021 -7.047 1.00 0.60 C ATOM 496 O ILE A 32 -1.044 6.881 -6.317 1.00 0.57 O ATOM 497 CB ILE A 32 1.376 6.650 -8.590 1.00 0.66 C ATOM 498 CG1 ILE A 32 2.843 7.110 -8.505 1.00 0.73 C ATOM 499 CG2 ILE A 32 0.445 7.808 -8.962 1.00 0.76 C ATOM 500 CD1 ILE A 32 3.099 8.229 -7.485 1.00 0.84 C ATOM 0 H ILE A 32 1.799 4.263 -8.172 1.00 0.59 H new ATOM 0 HA ILE A 32 1.414 6.498 -6.469 1.00 0.60 H new ATOM 0 HB ILE A 32 1.300 5.915 -9.392 1.00 0.66 H new ATOM 0 HG12 ILE A 32 3.466 6.253 -8.249 1.00 0.73 H new ATOM 0 HG13 ILE A 32 3.161 7.453 -9.490 1.00 0.73 H new ATOM 0 HG21 ILE A 32 0.790 8.269 -9.888 1.00 0.76 H new ATOM 0 HG22 ILE A 32 -0.568 7.430 -9.100 1.00 0.76 H new ATOM 0 HG23 ILE A 32 0.450 8.550 -8.163 1.00 0.76 H new ATOM 0 HD11 ILE A 32 4.157 8.491 -7.491 1.00 0.84 H new ATOM 0 HD12 ILE A 32 2.506 9.105 -7.749 1.00 0.84 H new ATOM 0 HD13 ILE A 32 2.816 7.886 -6.490 1.00 0.84 H new ATOM 512 N GLU A 33 -1.319 5.122 -7.665 1.00 0.68 N ATOM 513 CA GLU A 33 -2.755 5.254 -7.724 1.00 0.61 C ATOM 514 C GLU A 33 -3.339 4.831 -6.365 1.00 0.59 C ATOM 515 O GLU A 33 -4.258 5.473 -5.865 1.00 0.60 O ATOM 516 CB GLU A 33 -3.222 4.337 -8.858 1.00 0.67 C ATOM 517 CG GLU A 33 -3.336 5.049 -10.211 1.00 0.92 C ATOM 518 CD GLU A 33 -4.363 6.163 -10.388 1.00 2.60 C ATOM 519 OE1 GLU A 33 -4.429 7.077 -9.541 1.00 3.94 O ATOM 520 OE2 GLU A 33 -4.943 6.157 -11.501 1.00 3.33 O ATOM 0 H GLU A 33 -0.952 4.293 -8.132 1.00 0.68 H new ATOM 0 HA GLU A 33 -3.083 6.275 -7.918 1.00 0.61 H new ATOM 0 HB2 GLU A 33 -2.525 3.504 -8.952 1.00 0.67 H new ATOM 0 HB3 GLU A 33 -4.192 3.913 -8.596 1.00 0.67 H new ATOM 0 HG2 GLU A 33 -2.357 5.467 -10.444 1.00 0.92 H new ATOM 0 HG3 GLU A 33 -3.545 4.289 -10.964 1.00 0.92 H new ATOM 527 N ILE A 34 -2.800 3.788 -5.718 1.00 0.62 N ATOM 528 CA ILE A 34 -3.098 3.530 -4.325 1.00 0.60 C ATOM 529 C ILE A 34 -2.641 4.738 -3.507 1.00 0.50 C ATOM 530 O ILE A 34 -3.408 5.226 -2.685 1.00 0.50 O ATOM 531 CB ILE A 34 -2.580 2.158 -3.829 1.00 0.69 C ATOM 532 CG1 ILE A 34 -2.374 2.136 -2.313 1.00 0.75 C ATOM 533 CG2 ILE A 34 -1.309 1.594 -4.455 1.00 0.74 C ATOM 534 CD1 ILE A 34 -2.511 0.733 -1.713 1.00 1.18 C ATOM 0 H ILE A 34 -2.160 3.119 -6.145 1.00 0.62 H new ATOM 0 HA ILE A 34 -4.174 3.425 -4.188 1.00 0.60 H new ATOM 0 HB ILE A 34 -3.393 1.514 -4.163 1.00 0.69 H new ATOM 0 HG12 ILE A 34 -1.385 2.530 -2.080 1.00 0.75 H new ATOM 0 HG13 ILE A 34 -3.100 2.799 -1.843 1.00 0.75 H new ATOM 0 HG21 ILE A 34 -1.077 0.630 -4.002 1.00 0.74 H new ATOM 0 HG22 ILE A 34 -1.458 1.465 -5.527 1.00 0.74 H new ATOM 0 HG23 ILE A 34 -0.482 2.283 -4.283 1.00 0.74 H new ATOM 0 HD11 ILE A 34 -2.355 0.781 -0.635 1.00 1.18 H new ATOM 0 HD12 ILE A 34 -3.509 0.346 -1.918 1.00 1.18 H new ATOM 0 HD13 ILE A 34 -1.767 0.073 -2.158 1.00 1.18 H new ATOM 546 N ALA A 35 -1.440 5.276 -3.746 1.00 0.48 N ATOM 547 CA ALA A 35 -1.007 6.458 -3.015 1.00 0.50 C ATOM 548 C ALA A 35 -1.989 7.624 -3.150 1.00 0.53 C ATOM 549 O ALA A 35 -2.178 8.332 -2.168 1.00 0.64 O ATOM 550 CB ALA A 35 0.423 6.851 -3.382 1.00 0.60 C ATOM 0 H ALA A 35 -0.768 4.918 -4.425 1.00 0.48 H new ATOM 0 HA ALA A 35 -1.003 6.194 -1.957 1.00 0.50 H new ATOM 0 HB1 ALA A 35 0.713 7.737 -2.818 1.00 0.60 H new ATOM 0 HB2 ALA A 35 1.099 6.030 -3.142 1.00 0.60 H new ATOM 0 HB3 ALA A 35 0.479 7.066 -4.449 1.00 0.60 H new ATOM 556 N HIS A 36 -2.650 7.796 -4.302 1.00 0.58 N ATOM 557 CA HIS A 36 -3.775 8.718 -4.466 1.00 0.66 C ATOM 558 C HIS A 36 -4.972 8.288 -3.634 1.00 0.69 C ATOM 559 O HIS A 36 -5.508 9.083 -2.867 1.00 0.75 O ATOM 560 CB HIS A 36 -4.226 8.808 -5.931 1.00 0.74 C ATOM 561 CG HIS A 36 -3.184 9.333 -6.867 1.00 0.73 C ATOM 562 ND1 HIS A 36 -3.089 9.053 -8.211 1.00 0.95 N ATOM 563 CD2 HIS A 36 -2.269 10.299 -6.560 1.00 0.80 C ATOM 564 CE1 HIS A 36 -2.121 9.845 -8.704 1.00 0.92 C ATOM 565 NE2 HIS A 36 -1.587 10.618 -7.740 1.00 0.83 N ATOM 0 H HIS A 36 -2.413 7.291 -5.156 1.00 0.58 H new ATOM 0 HA HIS A 36 -3.418 9.692 -4.130 1.00 0.66 H new ATOM 0 HB2 HIS A 36 -4.532 7.817 -6.266 1.00 0.74 H new ATOM 0 HB3 HIS A 36 -5.105 9.449 -5.989 1.00 0.74 H new ATOM 0 HD1 HIS A 36 -3.645 8.376 -8.732 1.00 0.95 H new ATOM 0 HD2 HIS A 36 -2.102 10.736 -5.587 1.00 0.80 H new ATOM 0 HE1 HIS A 36 -1.812 9.859 -9.739 1.00 0.92 H new ATOM 573 N ALA A 37 -5.407 7.038 -3.808 1.00 0.66 N ATOM 574 CA ALA A 37 -6.554 6.491 -3.103 1.00 0.72 C ATOM 575 C ALA A 37 -6.394 6.662 -1.594 1.00 0.69 C ATOM 576 O ALA A 37 -7.385 6.865 -0.896 1.00 0.79 O ATOM 577 CB ALA A 37 -6.754 5.019 -3.470 1.00 0.74 C ATOM 0 H ALA A 37 -4.966 6.377 -4.448 1.00 0.66 H new ATOM 0 HA ALA A 37 -7.443 7.042 -3.409 1.00 0.72 H new ATOM 0 HB1 ALA A 37 -7.617 4.624 -2.934 1.00 0.74 H new ATOM 0 HB2 ALA A 37 -6.923 4.931 -4.543 1.00 0.74 H new ATOM 0 HB3 ALA A 37 -5.865 4.451 -3.195 1.00 0.74 H new ATOM 583 N LEU A 38 -5.160 6.593 -1.084 1.00 0.60 N ATOM 584 CA LEU A 38 -4.894 6.877 0.310 1.00 0.62 C ATOM 585 C LEU A 38 -4.849 8.390 0.485 1.00 0.50 C ATOM 586 O LEU A 38 -5.483 8.959 1.369 1.00 0.55 O ATOM 587 CB LEU A 38 -3.594 6.238 0.791 1.00 0.73 C ATOM 588 CG LEU A 38 -3.341 4.759 0.458 1.00 1.04 C ATOM 589 CD1 LEU A 38 -2.506 4.086 1.542 1.00 1.80 C ATOM 590 CD2 LEU A 38 -4.605 3.922 0.300 1.00 1.31 C ATOM 0 H LEU A 38 -4.334 6.341 -1.627 1.00 0.60 H new ATOM 0 HA LEU A 38 -5.689 6.446 0.918 1.00 0.62 H new ATOM 0 HB2 LEU A 38 -2.767 6.817 0.380 1.00 0.73 H new ATOM 0 HB3 LEU A 38 -3.552 6.347 1.875 1.00 0.73 H new ATOM 0 HG LEU A 38 -2.822 4.792 -0.500 1.00 1.04 H new ATOM 0 HD11 LEU A 38 -2.343 3.041 1.279 1.00 1.80 H new ATOM 0 HD12 LEU A 38 -1.545 4.593 1.628 1.00 1.80 H new ATOM 0 HD13 LEU A 38 -3.032 4.143 2.495 1.00 1.80 H new ATOM 0 HD21 LEU A 38 -4.333 2.893 0.066 1.00 1.31 H new ATOM 0 HD22 LEU A 38 -5.175 3.945 1.229 1.00 1.31 H new ATOM 0 HD23 LEU A 38 -5.212 4.329 -0.508 1.00 1.31 H new ATOM 602 N SER A 39 -4.036 9.004 -0.364 1.00 0.48 N ATOM 603 CA SER A 39 -3.435 10.307 -0.243 1.00 0.50 C ATOM 604 C SER A 39 -2.368 10.274 0.851 1.00 0.57 C ATOM 605 O SER A 39 -2.528 10.798 1.951 1.00 0.62 O ATOM 606 CB SER A 39 -4.453 11.447 -0.269 1.00 0.56 C ATOM 607 OG SER A 39 -3.808 12.702 -0.382 1.00 2.34 O ATOM 0 H SER A 39 -3.760 8.551 -1.235 1.00 0.48 H new ATOM 0 HA SER A 39 -2.873 10.570 -1.139 1.00 0.50 H new ATOM 0 HB2 SER A 39 -5.137 11.309 -1.106 1.00 0.56 H new ATOM 0 HB3 SER A 39 -5.054 11.424 0.640 1.00 0.56 H new ATOM 0 HG SER A 39 -4.480 13.415 -0.398 1.00 2.34 H new ATOM 613 N LEU A 40 -1.267 9.600 0.502 1.00 0.79 N ATOM 614 CA LEU A 40 0.004 9.555 1.193 1.00 0.89 C ATOM 615 C LEU A 40 1.106 9.626 0.134 1.00 0.71 C ATOM 616 O LEU A 40 0.830 9.545 -1.060 1.00 0.96 O ATOM 617 CB LEU A 40 0.094 8.240 1.964 1.00 0.99 C ATOM 618 CG LEU A 40 -0.440 8.360 3.392 1.00 1.49 C ATOM 619 CD1 LEU A 40 -0.541 6.953 3.985 1.00 1.76 C ATOM 620 CD2 LEU A 40 0.459 9.234 4.280 1.00 1.78 C ATOM 0 H LEU A 40 -1.252 9.028 -0.342 1.00 0.79 H new ATOM 0 HA LEU A 40 0.108 10.382 1.895 1.00 0.89 H new ATOM 0 HB2 LEU A 40 -0.468 7.472 1.433 1.00 0.99 H new ATOM 0 HB3 LEU A 40 1.133 7.911 1.995 1.00 0.99 H new ATOM 0 HG LEU A 40 -1.417 8.843 3.356 1.00 1.49 H new ATOM 0 HD11 LEU A 40 -0.920 7.014 5.005 1.00 1.76 H new ATOM 0 HD12 LEU A 40 -1.220 6.351 3.381 1.00 1.76 H new ATOM 0 HD13 LEU A 40 0.446 6.489 3.992 1.00 1.76 H new ATOM 0 HD21 LEU A 40 0.037 9.288 5.284 1.00 1.78 H new ATOM 0 HD22 LEU A 40 1.457 8.798 4.329 1.00 1.78 H new ATOM 0 HD23 LEU A 40 0.522 10.237 3.858 1.00 1.78 H new ATOM 632 N THR A 41 2.365 9.761 0.557 1.00 0.79 N ATOM 633 CA THR A 41 3.444 10.201 -0.329 1.00 0.93 C ATOM 634 C THR A 41 4.126 9.031 -1.061 1.00 0.95 C ATOM 635 O THR A 41 5.290 9.153 -1.416 1.00 1.44 O ATOM 636 CB THR A 41 4.426 11.090 0.475 1.00 1.39 C ATOM 637 OG1 THR A 41 5.432 11.677 -0.338 1.00 2.33 O ATOM 638 CG2 THR A 41 5.104 10.342 1.629 1.00 1.89 C ATOM 0 H THR A 41 2.663 9.570 1.514 1.00 0.79 H new ATOM 0 HA THR A 41 3.023 10.805 -1.133 1.00 0.93 H new ATOM 0 HB THR A 41 3.797 11.879 0.887 1.00 1.39 H new ATOM 0 HG1 THR A 41 6.022 12.228 0.218 1.00 2.33 H new ATOM 0 HG21 THR A 41 5.779 11.018 2.154 1.00 1.89 H new ATOM 0 HG22 THR A 41 4.345 9.977 2.322 1.00 1.89 H new ATOM 0 HG23 THR A 41 5.670 9.499 1.233 1.00 1.89 H new ATOM 646 N GLU A 42 3.440 7.902 -1.281 1.00 0.67 N ATOM 647 CA GLU A 42 3.905 6.684 -1.967 1.00 0.95 C ATOM 648 C GLU A 42 5.068 5.942 -1.285 1.00 0.85 C ATOM 649 O GLU A 42 4.977 4.728 -1.092 1.00 0.81 O ATOM 650 CB GLU A 42 3.989 6.823 -3.502 1.00 1.82 C ATOM 651 CG GLU A 42 5.224 7.487 -4.130 1.00 1.40 C ATOM 652 CD GLU A 42 6.507 6.670 -4.044 1.00 1.95 C ATOM 653 OE1 GLU A 42 6.422 5.425 -3.964 1.00 2.81 O ATOM 654 OE2 GLU A 42 7.586 7.301 -4.107 1.00 3.03 O ATOM 0 H GLU A 42 2.476 7.806 -0.962 1.00 0.67 H new ATOM 0 HA GLU A 42 3.093 5.970 -1.826 1.00 0.95 H new ATOM 0 HB2 GLU A 42 3.903 5.823 -3.927 1.00 1.82 H new ATOM 0 HB3 GLU A 42 3.114 7.384 -3.829 1.00 1.82 H new ATOM 0 HG2 GLU A 42 5.013 7.694 -5.179 1.00 1.40 H new ATOM 0 HG3 GLU A 42 5.389 8.448 -3.642 1.00 1.40 H new ATOM 661 N ARG A 43 6.107 6.651 -0.823 1.00 0.90 N ATOM 662 CA ARG A 43 7.100 6.100 0.094 1.00 0.91 C ATOM 663 C ARG A 43 6.396 5.364 1.235 1.00 0.75 C ATOM 664 O ARG A 43 6.798 4.273 1.624 1.00 0.69 O ATOM 665 CB ARG A 43 8.008 7.170 0.699 1.00 1.01 C ATOM 666 CG ARG A 43 8.951 7.910 -0.261 1.00 2.51 C ATOM 667 CD ARG A 43 8.374 9.222 -0.814 1.00 3.48 C ATOM 668 NE ARG A 43 7.990 9.099 -2.224 1.00 5.35 N ATOM 669 CZ ARG A 43 7.534 10.096 -2.994 1.00 6.56 C ATOM 670 NH1 ARG A 43 7.090 11.239 -2.457 1.00 6.36 N ATOM 671 NH2 ARG A 43 7.524 9.905 -4.314 1.00 8.39 N ATOM 0 H ARG A 43 6.278 7.624 -1.078 1.00 0.90 H new ATOM 0 HA ARG A 43 7.722 5.422 -0.490 1.00 0.91 H new ATOM 0 HB2 ARG A 43 7.377 7.910 1.192 1.00 1.01 H new ATOM 0 HB3 ARG A 43 8.614 6.701 1.474 1.00 1.01 H new ATOM 0 HG2 ARG A 43 9.885 8.126 0.258 1.00 2.51 H new ATOM 0 HG3 ARG A 43 9.194 7.252 -1.095 1.00 2.51 H new ATOM 0 HD2 ARG A 43 7.504 9.513 -0.225 1.00 3.48 H new ATOM 0 HD3 ARG A 43 9.112 10.017 -0.707 1.00 3.48 H new ATOM 0 HE ARG A 43 8.077 8.178 -2.654 1.00 5.35 H new ATOM 0 HH11 ARG A 43 7.095 11.363 -1.445 1.00 6.36 H new ATOM 0 HH12 ARG A 43 6.747 11.986 -3.060 1.00 6.36 H new ATOM 0 HH21 ARG A 43 7.856 9.023 -4.704 1.00 8.39 H new ATOM 0 HH22 ARG A 43 7.184 10.641 -4.933 1.00 8.39 H new ATOM 685 N GLN A 44 5.334 5.978 1.761 1.00 0.73 N ATOM 686 CA GLN A 44 4.531 5.413 2.829 1.00 0.63 C ATOM 687 C GLN A 44 3.956 4.052 2.412 1.00 0.51 C ATOM 688 O GLN A 44 4.080 3.077 3.147 1.00 0.39 O ATOM 689 CB GLN A 44 3.431 6.417 3.220 1.00 0.64 C ATOM 690 CG GLN A 44 3.403 6.635 4.738 1.00 1.00 C ATOM 691 CD GLN A 44 4.539 7.545 5.187 1.00 1.10 C ATOM 692 OE1 GLN A 44 4.629 8.689 4.753 1.00 2.42 O ATOM 693 NE2 GLN A 44 5.423 7.053 6.049 1.00 1.72 N ATOM 0 H GLN A 44 5.010 6.893 1.448 1.00 0.73 H new ATOM 0 HA GLN A 44 5.153 5.233 3.705 1.00 0.63 H new ATOM 0 HB2 GLN A 44 3.605 7.367 2.715 1.00 0.64 H new ATOM 0 HB3 GLN A 44 2.462 6.050 2.883 1.00 0.64 H new ATOM 0 HG2 GLN A 44 2.448 7.073 5.027 1.00 1.00 H new ATOM 0 HG3 GLN A 44 3.481 5.674 5.247 1.00 1.00 H new ATOM 0 HE21 GLN A 44 5.323 6.098 6.393 1.00 1.72 H new ATOM 0 HE22 GLN A 44 6.202 7.630 6.367 1.00 1.72 H new ATOM 702 N ILE A 45 3.345 3.977 1.225 1.00 0.63 N ATOM 703 CA ILE A 45 2.772 2.751 0.684 1.00 0.59 C ATOM 704 C ILE A 45 3.881 1.698 0.579 1.00 0.58 C ATOM 705 O ILE A 45 3.741 0.598 1.106 1.00 0.55 O ATOM 706 CB ILE A 45 2.077 3.043 -0.667 1.00 0.67 C ATOM 707 CG1 ILE A 45 0.771 3.845 -0.517 1.00 0.90 C ATOM 708 CG2 ILE A 45 1.702 1.757 -1.424 1.00 0.65 C ATOM 709 CD1 ILE A 45 0.831 5.139 0.295 1.00 1.60 C ATOM 0 H ILE A 45 3.236 4.782 0.608 1.00 0.63 H new ATOM 0 HA ILE A 45 2.000 2.354 1.344 1.00 0.59 H new ATOM 0 HB ILE A 45 2.817 3.623 -1.218 1.00 0.67 H new ATOM 0 HG12 ILE A 45 0.409 4.090 -1.516 1.00 0.90 H new ATOM 0 HG13 ILE A 45 0.026 3.194 -0.059 1.00 0.90 H new ATOM 0 HG21 ILE A 45 1.217 2.017 -2.365 1.00 0.65 H new ATOM 0 HG22 ILE A 45 2.603 1.179 -1.628 1.00 0.65 H new ATOM 0 HG23 ILE A 45 1.019 1.163 -0.816 1.00 0.65 H new ATOM 0 HD11 ILE A 45 -0.157 5.600 0.319 1.00 1.60 H new ATOM 0 HD12 ILE A 45 1.152 4.916 1.312 1.00 1.60 H new ATOM 0 HD13 ILE A 45 1.541 5.826 -0.167 1.00 1.60 H new ATOM 721 N LYS A 46 4.999 2.040 -0.071 1.00 0.66 N ATOM 722 CA LYS A 46 6.168 1.171 -0.171 1.00 0.67 C ATOM 723 C LYS A 46 6.571 0.634 1.211 1.00 0.58 C ATOM 724 O LYS A 46 6.759 -0.572 1.387 1.00 0.55 O ATOM 725 CB LYS A 46 7.306 1.950 -0.855 1.00 0.82 C ATOM 726 CG LYS A 46 8.666 1.236 -0.836 1.00 0.98 C ATOM 727 CD LYS A 46 9.703 2.096 -1.576 1.00 1.80 C ATOM 728 CE LYS A 46 11.125 1.515 -1.518 1.00 2.45 C ATOM 729 NZ LYS A 46 11.716 1.575 -0.163 1.00 3.51 N ATOM 0 H LYS A 46 5.115 2.936 -0.545 1.00 0.66 H new ATOM 0 HA LYS A 46 5.935 0.297 -0.780 1.00 0.67 H new ATOM 0 HB2 LYS A 46 7.026 2.144 -1.890 1.00 0.82 H new ATOM 0 HB3 LYS A 46 7.411 2.919 -0.367 1.00 0.82 H new ATOM 0 HG2 LYS A 46 8.985 1.065 0.192 1.00 0.98 H new ATOM 0 HG3 LYS A 46 8.583 0.258 -1.310 1.00 0.98 H new ATOM 0 HD2 LYS A 46 9.402 2.199 -2.619 1.00 1.80 H new ATOM 0 HD3 LYS A 46 9.709 3.097 -1.145 1.00 1.80 H new ATOM 0 HE2 LYS A 46 11.103 0.478 -1.854 1.00 2.45 H new ATOM 0 HE3 LYS A 46 11.764 2.061 -2.212 1.00 2.45 H new ATOM 0 HZ1 LYS A 46 12.674 1.170 -0.184 1.00 3.51 H new ATOM 0 HZ2 LYS A 46 11.765 2.565 0.151 1.00 3.51 H new ATOM 0 HZ3 LYS A 46 11.125 1.032 0.498 1.00 3.51 H new ATOM 743 N ILE A 47 6.738 1.534 2.180 1.00 0.57 N ATOM 744 CA ILE A 47 7.208 1.199 3.515 1.00 0.46 C ATOM 745 C ILE A 47 6.216 0.234 4.163 1.00 0.39 C ATOM 746 O ILE A 47 6.615 -0.843 4.607 1.00 0.39 O ATOM 747 CB ILE A 47 7.427 2.487 4.327 1.00 0.50 C ATOM 748 CG1 ILE A 47 8.808 3.096 4.022 1.00 0.72 C ATOM 749 CG2 ILE A 47 7.280 2.290 5.843 1.00 0.55 C ATOM 750 CD1 ILE A 47 10.002 2.336 4.612 1.00 1.61 C ATOM 0 H ILE A 47 6.547 2.528 2.053 1.00 0.57 H new ATOM 0 HA ILE A 47 8.172 0.692 3.475 1.00 0.46 H new ATOM 0 HB ILE A 47 6.637 3.170 4.014 1.00 0.50 H new ATOM 0 HG12 ILE A 47 8.932 3.152 2.940 1.00 0.72 H new ATOM 0 HG13 ILE A 47 8.827 4.119 4.398 1.00 0.72 H new ATOM 0 HG21 ILE A 47 7.448 3.240 6.351 1.00 0.55 H new ATOM 0 HG22 ILE A 47 6.276 1.931 6.068 1.00 0.55 H new ATOM 0 HG23 ILE A 47 8.012 1.560 6.188 1.00 0.55 H new ATOM 0 HD11 ILE A 47 10.927 2.845 4.341 1.00 1.61 H new ATOM 0 HD12 ILE A 47 9.911 2.302 5.698 1.00 1.61 H new ATOM 0 HD13 ILE A 47 10.018 1.320 4.217 1.00 1.61 H new ATOM 762 N TRP A 48 4.927 0.594 4.180 1.00 0.42 N ATOM 763 CA TRP A 48 3.881 -0.276 4.690 1.00 0.43 C ATOM 764 C TRP A 48 4.006 -1.652 4.054 1.00 0.44 C ATOM 765 O TRP A 48 4.041 -2.650 4.762 1.00 0.46 O ATOM 766 CB TRP A 48 2.486 0.297 4.427 1.00 0.44 C ATOM 767 CG TRP A 48 1.382 -0.495 5.064 1.00 0.42 C ATOM 768 CD1 TRP A 48 0.822 -0.224 6.264 1.00 0.45 C ATOM 769 CD2 TRP A 48 0.698 -1.692 4.571 1.00 0.37 C ATOM 770 NE1 TRP A 48 -0.142 -1.164 6.550 1.00 0.43 N ATOM 771 CE2 TRP A 48 -0.255 -2.105 5.551 1.00 0.38 C ATOM 772 CE3 TRP A 48 0.762 -2.462 3.388 1.00 0.34 C ATOM 773 CZ2 TRP A 48 -1.079 -3.226 5.377 1.00 0.38 C ATOM 774 CZ3 TRP A 48 -0.123 -3.534 3.170 1.00 0.32 C ATOM 775 CH2 TRP A 48 -1.048 -3.902 4.154 1.00 0.33 C ATOM 0 H TRP A 48 4.589 1.494 3.840 1.00 0.42 H new ATOM 0 HA TRP A 48 4.006 -0.355 5.770 1.00 0.43 H new ATOM 0 HB2 TRP A 48 2.447 1.321 4.797 1.00 0.44 H new ATOM 0 HB3 TRP A 48 2.317 0.340 3.351 1.00 0.44 H new ATOM 0 HD1 TRP A 48 1.090 0.605 6.902 1.00 0.45 H new ATOM 0 HE1 TRP A 48 -0.705 -1.164 7.400 1.00 0.43 H new ATOM 0 HE3 TRP A 48 1.502 -2.224 2.639 1.00 0.34 H new ATOM 0 HZ2 TRP A 48 -1.726 -3.561 6.174 1.00 0.38 H new ATOM 0 HZ3 TRP A 48 -0.088 -4.077 2.237 1.00 0.32 H new ATOM 0 HH2 TRP A 48 -1.740 -4.710 3.968 1.00 0.33 H new ATOM 786 N PHE A 49 4.093 -1.705 2.725 1.00 0.47 N ATOM 787 CA PHE A 49 4.221 -2.954 1.994 1.00 0.53 C ATOM 788 C PHE A 49 5.400 -3.788 2.489 1.00 0.60 C ATOM 789 O PHE A 49 5.268 -5.004 2.636 1.00 0.79 O ATOM 790 CB PHE A 49 4.292 -2.689 0.484 1.00 0.58 C ATOM 791 CG PHE A 49 2.968 -2.940 -0.202 1.00 0.61 C ATOM 792 CD1 PHE A 49 1.932 -1.994 -0.098 1.00 0.64 C ATOM 793 CD2 PHE A 49 2.683 -4.231 -0.680 1.00 1.01 C ATOM 794 CE1 PHE A 49 0.608 -2.370 -0.379 1.00 0.84 C ATOM 795 CE2 PHE A 49 1.368 -4.587 -1.011 1.00 1.18 C ATOM 796 CZ PHE A 49 0.325 -3.682 -0.779 1.00 1.07 C ATOM 0 H PHE A 49 4.076 -0.878 2.129 1.00 0.47 H new ATOM 0 HA PHE A 49 3.328 -3.548 2.185 1.00 0.53 H new ATOM 0 HB2 PHE A 49 4.599 -1.657 0.312 1.00 0.58 H new ATOM 0 HB3 PHE A 49 5.056 -3.327 0.040 1.00 0.58 H new ATOM 0 HD1 PHE A 49 2.154 -0.979 0.198 1.00 0.64 H new ATOM 0 HD2 PHE A 49 3.480 -4.951 -0.793 1.00 1.01 H new ATOM 0 HE1 PHE A 49 -0.190 -1.649 -0.287 1.00 0.84 H new ATOM 0 HE2 PHE A 49 1.160 -5.555 -1.443 1.00 1.18 H new ATOM 0 HZ PHE A 49 -0.700 -3.996 -0.909 1.00 1.07 H new ATOM 806 N GLN A 50 6.555 -3.165 2.736 1.00 0.54 N ATOM 807 CA GLN A 50 7.714 -3.907 3.206 1.00 0.61 C ATOM 808 C GLN A 50 7.509 -4.398 4.642 1.00 0.56 C ATOM 809 O GLN A 50 7.675 -5.586 4.923 1.00 0.70 O ATOM 810 CB GLN A 50 8.985 -3.064 3.038 1.00 0.73 C ATOM 811 CG GLN A 50 10.213 -3.941 2.748 1.00 1.24 C ATOM 812 CD GLN A 50 10.216 -4.583 1.354 1.00 3.51 C ATOM 813 OE1 GLN A 50 9.204 -4.639 0.649 1.00 4.71 O ATOM 814 NE2 GLN A 50 11.367 -5.094 0.932 1.00 4.67 N ATOM 0 H GLN A 50 6.706 -2.163 2.619 1.00 0.54 H new ATOM 0 HA GLN A 50 7.838 -4.801 2.595 1.00 0.61 H new ATOM 0 HB2 GLN A 50 8.845 -2.353 2.224 1.00 0.73 H new ATOM 0 HB3 GLN A 50 9.159 -2.482 3.943 1.00 0.73 H new ATOM 0 HG2 GLN A 50 11.112 -3.335 2.858 1.00 1.24 H new ATOM 0 HG3 GLN A 50 10.267 -4.730 3.498 1.00 1.24 H new ATOM 0 HE21 GLN A 50 12.196 -5.041 1.524 1.00 4.67 H new ATOM 0 HE22 GLN A 50 11.422 -5.539 0.016 1.00 4.67 H new ATOM 823 N ASN A 51 7.128 -3.496 5.549 1.00 0.49 N ATOM 824 CA ASN A 51 6.896 -3.851 6.947 1.00 0.57 C ATOM 825 C ASN A 51 5.851 -4.965 7.053 1.00 0.58 C ATOM 826 O ASN A 51 6.030 -5.955 7.760 1.00 0.67 O ATOM 827 CB ASN A 51 6.489 -2.639 7.803 1.00 0.67 C ATOM 828 CG ASN A 51 7.336 -1.380 7.614 1.00 0.76 C ATOM 829 OD1 ASN A 51 8.406 -1.404 7.014 1.00 2.28 O ATOM 830 ND2 ASN A 51 6.872 -0.260 8.162 1.00 1.58 N ATOM 0 H ASN A 51 6.974 -2.510 5.337 1.00 0.49 H new ATOM 0 HA ASN A 51 7.843 -4.215 7.345 1.00 0.57 H new ATOM 0 HB2 ASN A 51 5.451 -2.393 7.581 1.00 0.67 H new ATOM 0 HB3 ASN A 51 6.531 -2.929 8.853 1.00 0.67 H new ATOM 0 HD21 ASN A 51 7.409 0.604 8.088 1.00 1.58 H new ATOM 0 HD22 ASN A 51 5.980 -0.266 8.656 1.00 1.58 H new ATOM 837 N ARG A 52 4.761 -4.805 6.305 1.00 0.56 N ATOM 838 CA ARG A 52 3.720 -5.797 6.126 1.00 0.58 C ATOM 839 C ARG A 52 4.339 -7.118 5.678 1.00 0.68 C ATOM 840 O ARG A 52 4.120 -8.147 6.318 1.00 1.44 O ATOM 841 CB ARG A 52 2.717 -5.269 5.094 1.00 0.59 C ATOM 842 CG ARG A 52 1.664 -6.293 4.692 1.00 0.63 C ATOM 843 CD ARG A 52 0.702 -6.681 5.808 1.00 0.60 C ATOM 844 NE ARG A 52 -0.284 -7.601 5.238 1.00 1.18 N ATOM 845 CZ ARG A 52 -1.516 -7.829 5.715 1.00 1.55 C ATOM 846 NH1 ARG A 52 -1.923 -7.270 6.855 1.00 1.75 N ATOM 847 NH2 ARG A 52 -2.371 -8.608 5.053 1.00 2.50 N ATOM 0 H ARG A 52 4.578 -3.944 5.789 1.00 0.56 H new ATOM 0 HA ARG A 52 3.197 -5.979 7.065 1.00 0.58 H new ATOM 0 HB2 ARG A 52 2.220 -4.388 5.500 1.00 0.59 H new ATOM 0 HB3 ARG A 52 3.258 -4.948 4.204 1.00 0.59 H new ATOM 0 HG2 ARG A 52 1.089 -5.895 3.856 1.00 0.63 H new ATOM 0 HG3 ARG A 52 2.167 -7.191 4.334 1.00 0.63 H new ATOM 0 HD2 ARG A 52 1.239 -7.155 6.630 1.00 0.60 H new ATOM 0 HD3 ARG A 52 0.211 -5.797 6.216 1.00 0.60 H new ATOM 0 HE ARG A 52 -0.008 -8.116 4.402 1.00 1.18 H new ATOM 0 HH11 ARG A 52 -1.294 -6.660 7.377 1.00 1.75 H new ATOM 0 HH12 ARG A 52 -2.863 -7.453 7.205 1.00 1.75 H new ATOM 0 HH21 ARG A 52 -2.091 -9.039 4.172 1.00 2.50 H new ATOM 0 HH22 ARG A 52 -3.305 -8.773 5.427 1.00 2.50 H new ATOM 861 N ARG A 53 5.106 -7.101 4.580 1.00 0.60 N ATOM 862 CA ARG A 53 5.759 -8.298 4.066 1.00 0.68 C ATOM 863 C ARG A 53 6.518 -9.031 5.180 1.00 0.68 C ATOM 864 O ARG A 53 6.473 -10.258 5.290 1.00 0.80 O ATOM 865 CB ARG A 53 6.732 -7.961 2.925 1.00 0.93 C ATOM 866 CG ARG A 53 6.207 -8.459 1.578 1.00 0.87 C ATOM 867 CD ARG A 53 7.253 -8.212 0.485 1.00 1.51 C ATOM 868 NE ARG A 53 7.431 -6.778 0.196 1.00 2.05 N ATOM 869 CZ ARG A 53 6.656 -6.064 -0.632 1.00 2.44 C ATOM 870 NH1 ARG A 53 5.542 -6.613 -1.124 1.00 2.46 N ATOM 871 NH2 ARG A 53 7.026 -4.823 -0.951 1.00 3.71 N ATOM 0 H ARG A 53 5.287 -6.260 4.031 1.00 0.60 H new ATOM 0 HA ARG A 53 4.975 -8.948 3.678 1.00 0.68 H new ATOM 0 HB2 ARG A 53 6.884 -6.883 2.882 1.00 0.93 H new ATOM 0 HB3 ARG A 53 7.703 -8.412 3.128 1.00 0.93 H new ATOM 0 HG2 ARG A 53 5.976 -9.523 1.639 1.00 0.87 H new ATOM 0 HG3 ARG A 53 5.279 -7.945 1.328 1.00 0.87 H new ATOM 0 HD2 ARG A 53 8.207 -8.639 0.795 1.00 1.51 H new ATOM 0 HD3 ARG A 53 6.953 -8.730 -0.426 1.00 1.51 H new ATOM 0 HE ARG A 53 8.200 -6.294 0.660 1.00 2.05 H new ATOM 0 HH11 ARG A 53 5.288 -7.567 -0.869 1.00 2.46 H new ATOM 0 HH12 ARG A 53 4.945 -6.078 -1.755 1.00 2.46 H new ATOM 0 HH21 ARG A 53 7.886 -4.432 -0.566 1.00 3.71 H new ATOM 0 HH22 ARG A 53 6.449 -4.264 -1.580 1.00 3.71 H new ATOM 885 N MET A 54 7.222 -8.266 6.015 1.00 0.65 N ATOM 886 CA MET A 54 8.006 -8.793 7.106 1.00 0.71 C ATOM 887 C MET A 54 7.144 -9.519 8.147 1.00 0.75 C ATOM 888 O MET A 54 7.690 -10.362 8.863 1.00 1.17 O ATOM 889 CB MET A 54 8.810 -7.636 7.712 1.00 0.72 C ATOM 890 CG MET A 54 10.284 -7.679 7.295 1.00 1.52 C ATOM 891 SD MET A 54 10.571 -7.487 5.515 1.00 3.58 S ATOM 892 CE MET A 54 12.372 -7.604 5.462 1.00 3.75 C ATOM 0 H MET A 54 7.257 -7.249 5.942 1.00 0.65 H new ATOM 0 HA MET A 54 8.690 -9.554 6.732 1.00 0.71 H new ATOM 0 HB2 MET A 54 8.373 -6.688 7.399 1.00 0.72 H new ATOM 0 HB3 MET A 54 8.740 -7.676 8.799 1.00 0.72 H new ATOM 0 HG2 MET A 54 10.821 -6.891 7.823 1.00 1.52 H new ATOM 0 HG3 MET A 54 10.712 -8.628 7.618 1.00 1.52 H new ATOM 0 HE1 MET A 54 12.713 -7.505 4.431 1.00 3.75 H new ATOM 0 HE2 MET A 54 12.806 -6.807 6.066 1.00 3.75 H new ATOM 0 HE3 MET A 54 12.686 -8.571 5.856 1.00 3.75 H new ATOM 902 N LYS A 55 5.838 -9.228 8.246 1.00 0.80 N ATOM 903 CA LYS A 55 4.924 -10.026 9.068 1.00 1.15 C ATOM 904 C LYS A 55 4.211 -11.103 8.244 1.00 1.33 C ATOM 905 O LYS A 55 3.932 -12.182 8.760 1.00 1.75 O ATOM 906 CB LYS A 55 3.919 -9.090 9.768 1.00 1.30 C ATOM 907 CG LYS A 55 2.909 -9.835 10.669 1.00 2.47 C ATOM 908 CD LYS A 55 1.462 -9.714 10.149 1.00 3.43 C ATOM 909 CE LYS A 55 0.525 -10.868 10.558 1.00 4.93 C ATOM 910 NZ LYS A 55 0.633 -11.261 11.982 1.00 5.14 N ATOM 0 H LYS A 55 5.394 -8.445 7.766 1.00 0.80 H new ATOM 0 HA LYS A 55 5.504 -10.553 9.825 1.00 1.15 H new ATOM 0 HB2 LYS A 55 4.467 -8.367 10.371 1.00 1.30 H new ATOM 0 HB3 LYS A 55 3.373 -8.526 9.012 1.00 1.30 H new ATOM 0 HG2 LYS A 55 3.185 -10.888 10.727 1.00 2.47 H new ATOM 0 HG3 LYS A 55 2.964 -9.434 11.681 1.00 2.47 H new ATOM 0 HD2 LYS A 55 1.039 -8.777 10.511 1.00 3.43 H new ATOM 0 HD3 LYS A 55 1.487 -9.654 9.061 1.00 3.43 H new ATOM 0 HE2 LYS A 55 -0.505 -10.576 10.350 1.00 4.93 H new ATOM 0 HE3 LYS A 55 0.742 -11.736 9.935 1.00 4.93 H new ATOM 0 HZ1 LYS A 55 -0.074 -11.994 12.194 1.00 5.14 H new ATOM 0 HZ2 LYS A 55 1.586 -11.635 12.168 1.00 5.14 H new ATOM 0 HZ3 LYS A 55 0.463 -10.431 12.585 1.00 5.14 H new ATOM 924 N TRP A 56 4.035 -10.884 6.945 1.00 1.13 N ATOM 925 CA TRP A 56 3.445 -11.856 6.027 1.00 1.36 C ATOM 926 C TRP A 56 4.248 -13.152 6.071 1.00 1.62 C ATOM 927 O TRP A 56 3.712 -14.235 6.331 1.00 1.96 O ATOM 928 CB TRP A 56 3.393 -11.255 4.616 1.00 1.21 C ATOM 929 CG TRP A 56 3.339 -12.207 3.462 1.00 1.55 C ATOM 930 CD1 TRP A 56 2.226 -12.827 3.041 1.00 1.88 C ATOM 931 CD2 TRP A 56 4.414 -12.706 2.609 1.00 1.67 C ATOM 932 NE1 TRP A 56 2.534 -13.737 2.054 1.00 2.10 N ATOM 933 CE2 TRP A 56 3.881 -13.721 1.759 1.00 2.01 C ATOM 934 CE3 TRP A 56 5.790 -12.419 2.474 1.00 1.65 C ATOM 935 CZ2 TRP A 56 4.683 -14.457 0.874 1.00 2.28 C ATOM 936 CZ3 TRP A 56 6.602 -13.149 1.588 1.00 1.97 C ATOM 937 CH2 TRP A 56 6.060 -14.191 0.819 1.00 2.26 C ATOM 0 H TRP A 56 4.303 -10.011 6.491 1.00 1.13 H new ATOM 0 HA TRP A 56 2.424 -12.092 6.326 1.00 1.36 H new ATOM 0 HB2 TRP A 56 2.519 -10.606 4.558 1.00 1.21 H new ATOM 0 HB3 TRP A 56 4.270 -10.620 4.488 1.00 1.21 H new ATOM 0 HD1 TRP A 56 1.233 -12.640 3.421 1.00 1.88 H new ATOM 0 HE1 TRP A 56 1.853 -14.345 1.599 1.00 2.10 H new ATOM 0 HE3 TRP A 56 6.226 -11.625 3.062 1.00 1.65 H new ATOM 0 HZ2 TRP A 56 4.247 -15.218 0.244 1.00 2.28 H new ATOM 0 HZ3 TRP A 56 7.651 -12.906 1.498 1.00 1.97 H new ATOM 0 HH2 TRP A 56 6.701 -14.787 0.186 1.00 2.26 H new