USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 9 SER OG : rot 70:sc= 0.312 USER MOD Set 1.2: A 10 HIS : no HD1:sc= 0.466 K(o=0.78,f=-1.8) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.635 K(o=-0.63,f=0.085) USER MOD Single : A 21 MET CE :methyl -155:sc= -0.609 (180deg=-2.3) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= 1.19 (180deg=1) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -0.198 K(o=-0.2,f=-2.7!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -3.26! K(o=-3.3!,f=-1) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -159:sc= -2.01 (180deg=-2.68) USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 9.008 -6.288 2.933 1.00 4.10 N ATOM 29 CA ASP A 3 8.072 -5.580 3.819 1.00 4.30 C ATOM 30 C ASP A 3 8.636 -5.387 5.227 1.00 4.35 C ATOM 31 O ASP A 3 8.164 -5.991 6.197 1.00 4.55 O ATOM 32 CB ASP A 3 6.741 -6.332 3.860 1.00 4.70 C ATOM 33 CG ASP A 3 5.656 -5.601 4.630 1.00 5.28 C ATOM 34 OD1 ASP A 3 5.648 -4.349 4.608 1.00 5.68 O1- ATOM 35 OD2 ASP A 3 4.828 -6.265 5.284 1.00 5.67 O ATOM 0 HA ASP A 3 7.913 -4.581 3.412 1.00 4.30 H new ATOM 0 HB2 ASP A 3 6.398 -6.504 2.840 1.00 4.70 H new ATOM 0 HB3 ASP A 3 6.900 -7.311 4.312 1.00 4.70 H new ATOM 40 N SER A 4 9.664 -4.559 5.330 1.00 4.56 N ATOM 41 CA SER A 4 10.320 -4.305 6.609 1.00 4.99 C ATOM 42 C SER A 4 10.878 -2.885 6.682 1.00 4.83 C ATOM 43 O SER A 4 10.398 -2.061 7.460 1.00 5.15 O ATOM 44 CB SER A 4 11.441 -5.324 6.845 1.00 5.57 C ATOM 45 OG SER A 4 10.925 -6.642 6.920 1.00 5.93 O ATOM 0 H SER A 4 10.065 -4.049 4.543 1.00 4.56 H new ATOM 0 HA SER A 4 9.569 -4.411 7.392 1.00 4.99 H new ATOM 0 HB2 SER A 4 12.170 -5.261 6.037 1.00 5.57 H new ATOM 0 HB3 SER A 4 11.967 -5.083 7.769 1.00 5.57 H new ATOM 0 HG SER A 4 11.660 -7.273 7.069 1.00 5.93 H new ATOM 51 N GLU A 5 11.890 -2.600 5.871 1.00 4.71 N ATOM 52 CA GLU A 5 12.545 -1.299 5.897 1.00 4.83 C ATOM 53 C GLU A 5 12.115 -0.450 4.714 1.00 4.42 C ATOM 54 O GLU A 5 11.771 -0.982 3.656 1.00 4.64 O ATOM 55 CB GLU A 5 14.061 -1.461 5.864 1.00 5.47 C ATOM 56 CG GLU A 5 14.638 -2.173 7.069 1.00 5.80 C ATOM 57 CD GLU A 5 16.135 -2.334 6.955 1.00 6.26 C ATOM 58 OE1 GLU A 5 16.588 -3.324 6.340 1.00 6.56 O ATOM 59 OE2 GLU A 5 16.866 -1.487 7.501 1.00 6.55 O1- ATOM 0 H GLU A 5 12.274 -3.253 5.188 1.00 4.71 H new ATOM 0 HA GLU A 5 12.250 -0.802 6.821 1.00 4.83 H new ATOM 0 HB2 GLU A 5 14.336 -2.012 4.965 1.00 5.47 H new ATOM 0 HB3 GLU A 5 14.518 -0.475 5.786 1.00 5.47 H new ATOM 0 HG2 GLU A 5 14.400 -1.612 7.973 1.00 5.80 H new ATOM 0 HG3 GLU A 5 14.173 -3.153 7.170 1.00 5.80 H new ATOM 66 N CYS A 6 12.150 0.867 4.907 1.00 4.12 N ATOM 67 CA CYS A 6 11.846 1.828 3.854 1.00 3.84 C ATOM 68 C CYS A 6 11.763 3.236 4.436 1.00 3.98 C ATOM 69 O CYS A 6 11.023 3.477 5.393 1.00 4.05 O ATOM 70 CB CYS A 6 10.531 1.480 3.149 1.00 3.51 C ATOM 71 SG CYS A 6 9.083 1.419 4.245 1.00 3.47 S ATOM 0 H CYS A 6 12.391 1.296 5.800 1.00 4.12 H new ATOM 0 HA CYS A 6 12.650 1.786 3.119 1.00 3.84 H new ATOM 0 HB2 CYS A 6 10.347 2.215 2.366 1.00 3.51 H new ATOM 0 HB3 CYS A 6 10.641 0.513 2.659 1.00 3.51 H new ATOM 76 N PRO A 7 12.540 4.177 3.875 1.00 4.24 N ATOM 77 CA PRO A 7 12.521 5.581 4.301 1.00 4.49 C ATOM 78 C PRO A 7 11.139 6.212 4.149 1.00 4.13 C ATOM 79 O PRO A 7 10.383 5.861 3.238 1.00 3.87 O ATOM 80 CB PRO A 7 13.522 6.260 3.358 1.00 4.95 C ATOM 81 CG PRO A 7 14.391 5.160 2.859 1.00 5.01 C ATOM 82 CD PRO A 7 13.510 3.944 2.792 1.00 4.51 C ATOM 0 HA PRO A 7 12.773 5.687 5.356 1.00 4.49 H new ATOM 0 HB2 PRO A 7 13.011 6.763 2.537 1.00 4.95 H new ATOM 0 HB3 PRO A 7 14.106 7.017 3.881 1.00 4.95 H new ATOM 0 HG2 PRO A 7 14.802 5.400 1.878 1.00 5.01 H new ATOM 0 HG3 PRO A 7 15.236 4.995 3.527 1.00 5.01 H new ATOM 0 HD2 PRO A 7 13.019 3.854 1.823 1.00 4.51 H new ATOM 0 HD3 PRO A 7 14.077 3.026 2.948 1.00 4.51 H new ATOM 90 N LEU A 8 10.840 7.171 5.032 1.00 4.29 N ATOM 91 CA LEU A 8 9.521 7.823 5.105 1.00 4.25 C ATOM 92 C LEU A 8 9.165 8.575 3.822 1.00 3.81 C ATOM 93 O LEU A 8 8.061 9.102 3.680 1.00 3.84 O ATOM 94 CB LEU A 8 9.460 8.800 6.283 1.00 4.90 C ATOM 95 CG LEU A 8 9.478 8.172 7.681 1.00 5.74 C ATOM 96 CD1 LEU A 8 10.883 7.728 8.072 1.00 6.22 C ATOM 97 CD2 LEU A 8 8.921 9.148 8.702 1.00 6.44 C ATOM 0 H LEU A 8 11.507 7.521 5.720 1.00 4.29 H new ATOM 0 HA LEU A 8 8.795 7.022 5.244 1.00 4.25 H new ATOM 0 HB2 LEU A 8 10.304 9.486 6.204 1.00 4.90 H new ATOM 0 HB3 LEU A 8 8.553 9.397 6.187 1.00 4.90 H new ATOM 0 HG LEU A 8 8.845 7.285 7.661 1.00 5.74 H new ATOM 0 HD11 LEU A 8 10.861 7.287 9.069 1.00 6.22 H new ATOM 0 HD12 LEU A 8 11.244 6.989 7.356 1.00 6.22 H new ATOM 0 HD13 LEU A 8 11.550 8.590 8.071 1.00 6.22 H new ATOM 0 HD21 LEU A 8 8.939 8.690 9.691 1.00 6.44 H new ATOM 0 HD22 LEU A 8 9.529 10.053 8.710 1.00 6.44 H new ATOM 0 HD23 LEU A 8 7.894 9.403 8.439 1.00 6.44 H new ATOM 109 N SER A 9 10.094 8.599 2.895 1.00 3.66 N ATOM 110 CA SER A 9 9.968 9.369 1.685 1.00 3.62 C ATOM 111 C SER A 9 9.171 8.605 0.648 1.00 3.27 C ATOM 112 O SER A 9 8.503 9.196 -0.186 1.00 3.28 O ATOM 113 CB SER A 9 11.362 9.680 1.146 1.00 3.98 C ATOM 114 OG SER A 9 12.160 8.504 1.113 1.00 4.43 O ATOM 0 H SER A 9 10.968 8.077 2.963 1.00 3.66 H new ATOM 0 HA SER A 9 9.441 10.297 1.904 1.00 3.62 H new ATOM 0 HB2 SER A 9 11.284 10.102 0.144 1.00 3.98 H new ATOM 0 HB3 SER A 9 11.840 10.433 1.772 1.00 3.98 H new ATOM 0 HG SER A 9 11.826 7.902 0.416 1.00 4.43 H new ATOM 120 N HIS A 10 9.228 7.283 0.727 1.00 3.23 N ATOM 121 CA HIS A 10 8.605 6.440 -0.278 1.00 3.27 C ATOM 122 C HIS A 10 7.157 6.154 0.070 1.00 2.73 C ATOM 123 O HIS A 10 6.311 6.027 -0.814 1.00 2.62 O ATOM 124 CB HIS A 10 9.380 5.132 -0.434 1.00 4.03 C ATOM 125 CG HIS A 10 10.659 5.284 -1.199 1.00 4.87 C ATOM 126 ND1 HIS A 10 11.683 6.123 -0.811 1.00 5.48 N ATOM 127 CD2 HIS A 10 11.071 4.700 -2.347 1.00 5.59 C ATOM 128 CE1 HIS A 10 12.666 6.046 -1.689 1.00 6.39 C ATOM 129 NE2 HIS A 10 12.320 5.190 -2.631 1.00 6.46 N ATOM 0 H HIS A 10 9.698 6.774 1.475 1.00 3.23 H new ATOM 0 HA HIS A 10 8.627 6.977 -1.226 1.00 3.27 H new ATOM 0 HB2 HIS A 10 9.603 4.730 0.555 1.00 4.03 H new ATOM 0 HB3 HIS A 10 8.748 4.402 -0.940 1.00 4.03 H new ATOM 0 HD2 HIS A 10 10.518 3.980 -2.932 1.00 5.59 H new ATOM 0 HE1 HIS A 10 13.597 6.592 -1.644 1.00 6.39 H new ATOM 0 HE2 HIS A 10 12.888 4.934 -3.438 1.00 6.46 H new ATOM 138 N ASP A 11 6.873 6.062 1.359 1.00 2.74 N ATOM 139 CA ASP A 11 5.514 5.842 1.819 1.00 2.64 C ATOM 140 C ASP A 11 4.804 7.181 1.937 1.00 2.26 C ATOM 141 O ASP A 11 3.607 7.289 1.692 1.00 2.27 O ATOM 142 CB ASP A 11 5.514 5.098 3.158 1.00 3.46 C ATOM 143 CG ASP A 11 6.023 5.935 4.306 1.00 4.20 C ATOM 144 OD1 ASP A 11 7.229 6.236 4.326 1.00 4.53 O ATOM 145 OD2 ASP A 11 5.225 6.272 5.204 1.00 4.80 O1- ATOM 0 H ASP A 11 7.566 6.136 2.104 1.00 2.74 H new ATOM 0 HA ASP A 11 4.981 5.221 1.098 1.00 2.64 H new ATOM 0 HB2 ASP A 11 4.500 4.766 3.381 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.130 4.203 3.069 1.00 3.46 H new ATOM 150 N GLY A 12 5.574 8.207 2.273 1.00 2.34 N ATOM 151 CA GLY A 12 5.053 9.554 2.318 1.00 2.66 C ATOM 152 C GLY A 12 4.841 10.114 0.929 1.00 2.53 C ATOM 153 O GLY A 12 4.008 11.002 0.730 1.00 3.02 O ATOM 0 H GLY A 12 6.561 8.126 2.517 1.00 2.34 H new ATOM 0 HA2 GLY A 12 4.109 9.562 2.862 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.743 10.194 2.868 1.00 2.66 H new ATOM 157 N TYR A 13 5.611 9.610 -0.032 1.00 2.32 N ATOM 158 CA TYR A 13 5.413 9.970 -1.436 1.00 2.71 C ATOM 159 C TYR A 13 4.147 9.325 -1.984 1.00 2.33 C ATOM 160 O TYR A 13 3.574 9.789 -2.973 1.00 2.85 O ATOM 161 CB TYR A 13 6.610 9.529 -2.284 1.00 3.18 C ATOM 162 CG TYR A 13 6.464 9.843 -3.752 1.00 3.93 C ATOM 163 CD1 TYR A 13 6.579 11.146 -4.212 1.00 4.79 C ATOM 164 CD2 TYR A 13 6.227 8.836 -4.678 1.00 4.13 C ATOM 165 CE1 TYR A 13 6.462 11.441 -5.553 1.00 5.67 C ATOM 166 CE2 TYR A 13 6.108 9.122 -6.022 1.00 4.96 C ATOM 167 CZ TYR A 13 6.166 10.417 -6.452 1.00 5.68 C ATOM 168 OH TYR A 13 6.114 10.716 -7.797 1.00 6.63 O ATOM 0 H TYR A 13 6.375 8.954 0.133 1.00 2.32 H new ATOM 0 HA TYR A 13 5.316 11.054 -1.488 1.00 2.71 H new ATOM 0 HB2 TYR A 13 7.510 10.014 -1.906 1.00 3.18 H new ATOM 0 HB3 TYR A 13 6.753 8.455 -2.164 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.763 11.943 -3.507 1.00 4.79 H new ATOM 0 HD2 TYR A 13 6.135 7.814 -4.341 1.00 4.13 H new ATOM 0 HE1 TYR A 13 6.598 12.453 -5.904 1.00 5.67 H new ATOM 0 HE2 TYR A 13 5.969 8.322 -6.734 1.00 4.96 H new ATOM 0 HH TYR A 13 5.899 9.906 -8.304 1.00 6.63 H new ATOM 178 N CYS A 14 3.713 8.255 -1.334 1.00 1.67 N ATOM 179 CA CYS A 14 2.571 7.492 -1.805 1.00 1.32 C ATOM 180 C CYS A 14 1.263 8.279 -1.609 1.00 1.16 C ATOM 181 O CYS A 14 1.286 9.420 -1.150 1.00 1.33 O ATOM 182 CB CYS A 14 2.536 6.114 -1.131 1.00 1.13 C ATOM 183 SG CYS A 14 1.207 5.012 -1.733 1.00 1.50 S ATOM 0 H CYS A 14 4.136 7.897 -0.478 1.00 1.67 H new ATOM 0 HA CYS A 14 2.675 7.325 -2.877 1.00 1.32 H new ATOM 0 HB2 CYS A 14 3.497 5.623 -1.286 1.00 1.13 H new ATOM 0 HB3 CYS A 14 2.418 6.252 -0.056 1.00 1.13 H new ATOM 188 N LEU A 15 0.131 7.674 -1.924 1.00 1.00 N ATOM 189 CA LEU A 15 -1.079 8.435 -2.186 1.00 1.03 C ATOM 190 C LEU A 15 -1.976 8.574 -0.961 1.00 0.99 C ATOM 191 O LEU A 15 -1.838 9.523 -0.184 1.00 1.14 O ATOM 192 CB LEU A 15 -1.840 7.788 -3.348 1.00 1.13 C ATOM 193 CG LEU A 15 -1.010 7.614 -4.621 1.00 1.24 C ATOM 194 CD1 LEU A 15 -1.752 6.757 -5.631 1.00 1.41 C ATOM 195 CD2 LEU A 15 -0.669 8.970 -5.224 1.00 1.36 C ATOM 0 H LEU A 15 0.024 6.663 -2.004 1.00 1.00 H new ATOM 0 HA LEU A 15 -0.780 9.448 -2.453 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -2.205 6.812 -3.030 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -2.715 8.396 -3.578 1.00 1.13 H new ATOM 0 HG LEU A 15 -0.081 7.108 -4.358 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -1.145 6.645 -6.529 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -1.948 5.775 -5.201 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -2.697 7.235 -5.889 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -0.078 8.828 -6.129 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.589 9.500 -5.471 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.095 9.554 -4.504 1.00 1.36 H new ATOM 207 N HIS A 16 -2.856 7.605 -0.753 1.00 0.93 N ATOM 208 CA HIS A 16 -3.952 7.779 0.195 1.00 1.00 C ATOM 209 C HIS A 16 -3.601 7.180 1.548 1.00 0.89 C ATOM 210 O HIS A 16 -4.474 6.711 2.274 1.00 1.07 O ATOM 211 CB HIS A 16 -5.245 7.159 -0.352 1.00 1.12 C ATOM 212 CG HIS A 16 -6.502 7.788 0.182 1.00 1.52 C ATOM 213 ND1 HIS A 16 -7.544 8.187 -0.628 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.891 8.080 1.449 1.00 2.25 C ATOM 215 CE1 HIS A 16 -8.510 8.693 0.113 1.00 2.38 C ATOM 216 NE2 HIS A 16 -8.140 8.638 1.375 1.00 2.63 N ATOM 0 H HIS A 16 -2.836 6.699 -1.221 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.114 8.848 0.331 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.243 7.242 -1.439 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -5.254 6.095 -0.114 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -6.321 7.905 2.349 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -9.447 9.086 -0.254 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -8.694 8.959 2.169 1.00 2.63 H new ATOM 225 N ASP A 17 -2.306 7.201 1.840 1.00 0.86 N ATOM 226 CA ASP A 17 -1.742 6.789 3.133 1.00 1.00 C ATOM 227 C ASP A 17 -0.277 6.458 2.944 1.00 1.18 C ATOM 228 O ASP A 17 0.586 6.963 3.657 1.00 1.70 O ATOM 229 CB ASP A 17 -2.448 5.564 3.715 1.00 1.04 C ATOM 230 CG ASP A 17 -2.163 5.378 5.192 1.00 1.63 C ATOM 231 OD1 ASP A 17 -1.148 4.746 5.537 1.00 2.24 O ATOM 232 OD2 ASP A 17 -2.969 5.862 6.016 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.598 7.511 1.174 1.00 0.86 H new ATOM 0 HA ASP A 17 -1.879 7.615 3.830 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.523 5.663 3.565 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.131 4.674 3.172 1.00 1.04 H new ATOM 237 N GLY A 18 -0.018 5.639 1.938 1.00 0.95 N ATOM 238 CA GLY A 18 1.332 5.208 1.638 1.00 1.21 C ATOM 239 C GLY A 18 2.024 4.393 2.726 1.00 1.10 C ATOM 240 O GLY A 18 2.284 4.874 3.827 1.00 1.52 O ATOM 0 H GLY A 18 -0.730 5.259 1.314 1.00 0.95 H new ATOM 0 HA2 GLY A 18 1.309 4.614 0.724 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.938 6.090 1.430 1.00 1.21 H new ATOM 244 N VAL A 19 2.336 3.153 2.381 1.00 0.91 N ATOM 245 CA VAL A 19 3.200 2.282 3.183 1.00 1.07 C ATOM 246 C VAL A 19 4.146 1.574 2.222 1.00 1.00 C ATOM 247 O VAL A 19 3.714 1.106 1.184 1.00 1.13 O ATOM 248 CB VAL A 19 2.401 1.241 4.009 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.328 0.215 4.650 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.570 1.937 5.081 1.00 1.72 C ATOM 0 H VAL A 19 1.995 2.712 1.527 1.00 0.91 H new ATOM 0 HA VAL A 19 3.743 2.890 3.907 1.00 1.07 H new ATOM 0 HB VAL A 19 1.733 0.716 3.326 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.738 -0.501 5.222 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.882 -0.311 3.872 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.028 0.722 5.315 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.015 1.192 5.652 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.229 2.490 5.750 1.00 1.72 H new ATOM 0 HG23 VAL A 19 0.871 2.627 4.608 1.00 1.72 H new ATOM 260 N CYS A 20 5.416 1.466 2.552 1.00 1.23 N ATOM 261 CA CYS A 20 6.414 1.159 1.537 1.00 1.28 C ATOM 262 C CYS A 20 6.868 -0.298 1.555 1.00 1.34 C ATOM 263 O CYS A 20 7.372 -0.807 2.556 1.00 1.82 O ATOM 264 CB CYS A 20 7.609 2.099 1.694 1.00 2.07 C ATOM 265 SG CYS A 20 7.820 2.744 3.385 1.00 2.91 S ATOM 0 H CYS A 20 5.782 1.583 3.497 1.00 1.23 H new ATOM 0 HA CYS A 20 5.943 1.313 0.566 1.00 1.28 H new ATOM 0 HB2 CYS A 20 8.516 1.570 1.401 1.00 2.07 H new ATOM 0 HB3 CYS A 20 7.493 2.937 1.007 1.00 2.07 H new ATOM 270 N MET A 21 6.659 -0.955 0.414 1.00 1.32 N ATOM 271 CA MET A 21 7.115 -2.320 0.171 1.00 1.75 C ATOM 272 C MET A 21 7.805 -2.361 -1.188 1.00 1.74 C ATOM 273 O MET A 21 7.237 -1.897 -2.173 1.00 2.02 O ATOM 274 CB MET A 21 5.927 -3.280 0.166 1.00 2.51 C ATOM 275 CG MET A 21 5.168 -3.335 1.477 1.00 2.82 C ATOM 276 SD MET A 21 3.664 -4.326 1.358 1.00 3.92 S ATOM 277 CE MET A 21 2.758 -3.422 0.104 1.00 4.71 C ATOM 0 H MET A 21 6.161 -0.547 -0.377 1.00 1.32 H new ATOM 0 HA MET A 21 7.805 -2.623 0.959 1.00 1.75 H new ATOM 0 HB2 MET A 21 5.240 -2.986 -0.627 1.00 2.51 H new ATOM 0 HB3 MET A 21 6.284 -4.281 -0.077 1.00 2.51 H new ATOM 0 HG2 MET A 21 5.814 -3.750 2.251 1.00 2.82 H new ATOM 0 HG3 MET A 21 4.910 -2.323 1.787 1.00 2.82 H new ATOM 0 HE1 MET A 21 1.690 -3.607 0.222 1.00 4.71 H new ATOM 0 HE2 MET A 21 2.955 -2.355 0.211 1.00 4.71 H new ATOM 0 HE3 MET A 21 3.076 -3.753 -0.885 1.00 4.71 H new ATOM 287 N TYR A 22 9.015 -2.909 -1.257 1.00 1.83 N ATOM 288 CA TYR A 22 9.813 -2.800 -2.447 1.00 2.13 C ATOM 289 C TYR A 22 11.075 -3.660 -2.407 1.00 2.14 C ATOM 290 O TYR A 22 11.315 -4.463 -3.304 1.00 2.40 O ATOM 291 CB TYR A 22 10.075 -1.316 -2.686 1.00 2.71 C ATOM 292 CG TYR A 22 11.511 -0.828 -2.750 1.00 3.84 C ATOM 293 CD1 TYR A 22 12.330 -1.249 -3.786 1.00 4.47 C ATOM 294 CD2 TYR A 22 12.060 -0.009 -1.769 1.00 4.63 C ATOM 295 CE1 TYR A 22 13.651 -0.863 -3.856 1.00 5.70 C ATOM 296 CE2 TYR A 22 13.385 0.382 -1.829 1.00 5.78 C ATOM 297 CZ TYR A 22 14.099 0.175 -2.858 1.00 6.28 C ATOM 298 OH TYR A 22 15.492 0.327 -2.947 1.00 7.53 O ATOM 0 H TYR A 22 9.453 -3.430 -0.497 1.00 1.83 H new ATOM 0 HA TYR A 22 9.272 -3.208 -3.300 1.00 2.13 H new ATOM 0 HB2 TYR A 22 9.591 -1.042 -3.624 1.00 2.71 H new ATOM 0 HB3 TYR A 22 9.573 -0.760 -1.894 1.00 2.71 H new ATOM 0 HD1 TYR A 22 11.925 -1.892 -4.553 1.00 4.47 H new ATOM 0 HD2 TYR A 22 11.443 0.326 -0.949 1.00 4.63 H new ATOM 0 HE1 TYR A 22 14.329 -1.281 -4.586 1.00 5.70 H new ATOM 0 HE2 TYR A 22 13.825 0.878 -0.976 1.00 5.78 H new ATOM 0 HH TYR A 22 15.789 1.001 -2.301 1.00 7.53 H new ATOM 308 N ILE A 23 11.855 -3.512 -1.374 1.00 2.41 N ATOM 309 CA ILE A 23 13.093 -4.299 -1.220 1.00 2.77 C ATOM 310 C ILE A 23 12.805 -5.739 -0.797 1.00 2.70 C ATOM 311 O ILE A 23 13.360 -6.257 0.175 1.00 3.19 O ATOM 312 CB ILE A 23 14.032 -3.679 -0.191 1.00 3.44 C ATOM 313 CG1 ILE A 23 13.264 -3.444 1.100 1.00 3.72 C ATOM 314 CG2 ILE A 23 14.654 -2.397 -0.725 1.00 4.09 C ATOM 315 CD1 ILE A 23 13.979 -2.552 2.095 1.00 4.45 C ATOM 0 H ILE A 23 11.674 -2.858 -0.613 1.00 2.41 H new ATOM 0 HA ILE A 23 13.570 -4.297 -2.200 1.00 2.77 H new ATOM 0 HB ILE A 23 14.856 -4.362 0.013 1.00 3.44 H new ATOM 0 HG12 ILE A 23 12.298 -3.000 0.859 1.00 3.72 H new ATOM 0 HG13 ILE A 23 13.064 -4.407 1.571 1.00 3.72 H new ATOM 0 HG21 ILE A 23 15.319 -1.974 0.028 1.00 4.09 H new ATOM 0 HG22 ILE A 23 15.222 -2.617 -1.629 1.00 4.09 H new ATOM 0 HG23 ILE A 23 13.867 -1.680 -0.957 1.00 4.09 H new ATOM 0 HD11 ILE A 23 13.364 -2.436 2.987 1.00 4.45 H new ATOM 0 HD12 ILE A 23 14.933 -3.003 2.368 1.00 4.45 H new ATOM 0 HD13 ILE A 23 14.156 -1.575 1.646 1.00 4.45 H new ATOM 327 N GLU A 24 11.973 -6.382 -1.573 1.00 2.60 N ATOM 328 CA GLU A 24 11.452 -7.703 -1.270 1.00 3.07 C ATOM 329 C GLU A 24 12.417 -8.804 -1.679 1.00 3.27 C ATOM 330 O GLU A 24 12.080 -9.987 -1.609 1.00 3.87 O ATOM 331 CB GLU A 24 10.165 -7.851 -2.048 1.00 3.33 C ATOM 332 CG GLU A 24 9.114 -6.821 -1.653 1.00 3.38 C ATOM 333 CD GLU A 24 8.075 -7.368 -0.703 1.00 4.16 C ATOM 334 OE1 GLU A 24 7.104 -7.989 -1.177 1.00 4.58 O1- ATOM 335 OE2 GLU A 24 8.228 -7.163 0.514 1.00 4.66 O ATOM 0 H GLU A 24 11.627 -6.000 -2.453 1.00 2.60 H new ATOM 0 HA GLU A 24 11.298 -7.798 -0.195 1.00 3.07 H new ATOM 0 HB2 GLU A 24 10.377 -7.757 -3.113 1.00 3.33 H new ATOM 0 HB3 GLU A 24 9.763 -8.852 -1.890 1.00 3.33 H new ATOM 0 HG2 GLU A 24 9.607 -5.967 -1.189 1.00 3.38 H new ATOM 0 HG3 GLU A 24 8.618 -6.454 -2.552 1.00 3.38 H new ATOM 342 N ALA A 25 13.600 -8.404 -2.140 1.00 3.00 N ATOM 343 CA ALA A 25 14.564 -9.324 -2.741 1.00 3.24 C ATOM 344 C ALA A 25 14.009 -9.875 -4.049 1.00 3.22 C ATOM 345 O ALA A 25 14.606 -10.744 -4.683 1.00 3.55 O ATOM 346 CB ALA A 25 14.939 -10.447 -1.782 1.00 3.60 C ATOM 0 H ALA A 25 13.917 -7.435 -2.108 1.00 3.00 H new ATOM 0 HA ALA A 25 15.479 -8.772 -2.955 1.00 3.24 H new ATOM 0 HB1 ALA A 25 15.657 -11.111 -2.263 1.00 3.60 H new ATOM 0 HB2 ALA A 25 15.383 -10.023 -0.881 1.00 3.60 H new ATOM 0 HB3 ALA A 25 14.045 -11.011 -1.515 1.00 3.60 H new ATOM 352 N LEU A 26 12.850 -9.357 -4.439 1.00 2.95 N ATOM 353 CA LEU A 26 12.241 -9.691 -5.707 1.00 3.07 C ATOM 354 C LEU A 26 12.222 -8.451 -6.561 1.00 2.88 C ATOM 355 O LEU A 26 11.761 -8.457 -7.704 1.00 3.06 O ATOM 356 CB LEU A 26 10.821 -10.233 -5.520 1.00 3.16 C ATOM 357 CG LEU A 26 10.718 -11.548 -4.744 1.00 3.58 C ATOM 358 CD1 LEU A 26 9.258 -11.938 -4.563 1.00 3.83 C ATOM 359 CD2 LEU A 26 11.485 -12.656 -5.459 1.00 4.03 C ATOM 0 H LEU A 26 12.312 -8.695 -3.881 1.00 2.95 H new ATOM 0 HA LEU A 26 12.822 -10.476 -6.191 1.00 3.07 H new ATOM 0 HB2 LEU A 26 10.227 -9.479 -5.004 1.00 3.16 H new ATOM 0 HB3 LEU A 26 10.372 -10.375 -6.503 1.00 3.16 H new ATOM 0 HG LEU A 26 11.165 -11.406 -3.760 1.00 3.58 H new ATOM 0 HD11 LEU A 26 9.198 -12.875 -4.010 1.00 3.83 H new ATOM 0 HD12 LEU A 26 8.738 -11.156 -4.010 1.00 3.83 H new ATOM 0 HD13 LEU A 26 8.791 -12.063 -5.540 1.00 3.83 H new ATOM 0 HD21 LEU A 26 11.399 -13.583 -4.891 1.00 4.03 H new ATOM 0 HD22 LEU A 26 11.069 -12.802 -6.456 1.00 4.03 H new ATOM 0 HD23 LEU A 26 12.535 -12.377 -5.541 1.00 4.03 H new ATOM 371 N ASP A 27 12.691 -7.371 -5.939 1.00 2.65 N ATOM 372 CA ASP A 27 12.895 -6.097 -6.610 1.00 2.62 C ATOM 373 C ASP A 27 11.542 -5.501 -6.875 1.00 2.33 C ATOM 374 O ASP A 27 11.142 -5.259 -8.012 1.00 2.57 O ATOM 375 CB ASP A 27 13.706 -6.258 -7.901 1.00 3.12 C ATOM 376 CG ASP A 27 14.254 -4.938 -8.413 1.00 3.46 C ATOM 377 OD1 ASP A 27 15.269 -4.450 -7.872 1.00 3.76 O ATOM 378 OD2 ASP A 27 13.668 -4.376 -9.364 1.00 3.65 O1- ATOM 0 H ASP A 27 12.940 -7.359 -4.950 1.00 2.65 H new ATOM 0 HA ASP A 27 13.479 -5.431 -5.975 1.00 2.62 H new ATOM 0 HB2 ASP A 27 14.532 -6.946 -7.723 1.00 3.12 H new ATOM 0 HB3 ASP A 27 13.076 -6.708 -8.668 1.00 3.12 H new ATOM 383 N LYS A 28 10.832 -5.286 -5.792 1.00 1.95 N ATOM 384 CA LYS A 28 9.448 -4.878 -5.870 1.00 1.76 C ATOM 385 C LYS A 28 9.305 -3.389 -5.609 1.00 1.52 C ATOM 386 O LYS A 28 10.279 -2.705 -5.313 1.00 1.65 O ATOM 387 CB LYS A 28 8.577 -5.716 -4.928 1.00 1.84 C ATOM 388 CG LYS A 28 8.410 -7.154 -5.404 1.00 2.30 C ATOM 389 CD LYS A 28 7.596 -7.995 -4.433 1.00 2.89 C ATOM 390 CE LYS A 28 6.195 -7.444 -4.228 1.00 3.26 C ATOM 391 NZ LYS A 28 5.456 -8.211 -3.190 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.191 -5.387 -4.843 1.00 1.95 H new ATOM 0 HA LYS A 28 9.092 -5.061 -6.884 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.022 -5.716 -3.933 1.00 1.84 H new ATOM 0 HB3 LYS A 28 7.595 -5.251 -4.838 1.00 1.84 H new ATOM 0 HG2 LYS A 28 7.923 -7.157 -6.379 1.00 2.30 H new ATOM 0 HG3 LYS A 28 9.393 -7.606 -5.537 1.00 2.30 H new ATOM 0 HD2 LYS A 28 7.531 -9.017 -4.807 1.00 2.89 H new ATOM 0 HD3 LYS A 28 8.111 -8.039 -3.473 1.00 2.89 H new ATOM 0 HE2 LYS A 28 6.254 -6.396 -3.935 1.00 3.26 H new ATOM 0 HE3 LYS A 28 5.647 -7.481 -5.169 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 4.720 -7.607 -2.770 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 5.013 -9.046 -3.625 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 6.117 -8.517 -2.448 1.00 3.89 H new ATOM 405 N TYR A 29 8.103 -2.896 -5.797 1.00 1.44 N ATOM 406 CA TYR A 29 7.810 -1.475 -5.771 1.00 1.40 C ATOM 407 C TYR A 29 6.313 -1.278 -5.627 1.00 1.23 C ATOM 408 O TYR A 29 5.556 -1.442 -6.585 1.00 1.40 O ATOM 409 CB TYR A 29 8.299 -0.789 -7.050 1.00 1.87 C ATOM 410 CG TYR A 29 9.537 0.063 -6.870 1.00 2.22 C ATOM 411 CD1 TYR A 29 9.465 1.310 -6.260 1.00 2.66 C ATOM 412 CD2 TYR A 29 10.773 -0.372 -7.325 1.00 2.79 C ATOM 413 CE1 TYR A 29 10.593 2.096 -6.106 1.00 3.59 C ATOM 414 CE2 TYR A 29 11.904 0.407 -7.174 1.00 3.55 C ATOM 415 CZ TYR A 29 11.810 1.640 -6.565 1.00 3.95 C ATOM 416 OH TYR A 29 12.936 2.420 -6.414 1.00 4.98 O ATOM 0 H TYR A 29 7.285 -3.478 -5.976 1.00 1.44 H new ATOM 0 HA TYR A 29 8.330 -1.027 -4.924 1.00 1.40 H new ATOM 0 HB2 TYR A 29 8.504 -1.552 -7.801 1.00 1.87 H new ATOM 0 HB3 TYR A 29 7.497 -0.164 -7.442 1.00 1.87 H new ATOM 0 HD1 TYR A 29 8.513 1.671 -5.900 1.00 2.66 H new ATOM 0 HD2 TYR A 29 10.853 -1.336 -7.805 1.00 2.79 H new ATOM 0 HE1 TYR A 29 10.520 3.062 -5.629 1.00 3.59 H new ATOM 0 HE2 TYR A 29 12.859 0.051 -7.532 1.00 3.55 H new ATOM 0 HH TYR A 29 13.711 1.952 -6.790 1.00 4.98 H new ATOM 426 N ALA A 30 5.893 -0.940 -4.425 1.00 1.14 N ATOM 427 CA ALA A 30 4.491 -0.745 -4.128 1.00 1.14 C ATOM 428 C ALA A 30 4.342 0.048 -2.847 1.00 1.02 C ATOM 429 O ALA A 30 5.301 0.213 -2.087 1.00 1.19 O ATOM 430 CB ALA A 30 3.774 -2.085 -4.009 1.00 1.34 C ATOM 0 H ALA A 30 6.513 -0.793 -3.629 1.00 1.14 H new ATOM 0 HA ALA A 30 4.035 -0.187 -4.946 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.721 -1.915 -3.785 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.862 -2.630 -4.949 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.226 -2.669 -3.207 1.00 1.34 H new ATOM 436 N CYS A 31 3.149 0.544 -2.606 1.00 0.92 N ATOM 437 CA CYS A 31 2.883 1.284 -1.401 1.00 0.90 C ATOM 438 C CYS A 31 1.443 1.059 -0.978 1.00 0.99 C ATOM 439 O CYS A 31 0.523 1.286 -1.749 1.00 1.26 O ATOM 440 CB CYS A 31 3.197 2.771 -1.586 1.00 1.07 C ATOM 441 SG CYS A 31 2.182 3.618 -2.836 1.00 1.33 S ATOM 0 H CYS A 31 2.349 0.446 -3.232 1.00 0.92 H new ATOM 0 HA CYS A 31 3.536 0.923 -0.607 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.066 3.277 -0.629 1.00 1.07 H new ATOM 0 HB3 CYS A 31 4.247 2.874 -1.861 1.00 1.07 H new ATOM 446 N ASN A 32 1.255 0.652 0.261 1.00 0.95 N ATOM 447 CA ASN A 32 -0.022 0.154 0.720 1.00 1.09 C ATOM 448 C ASN A 32 -0.723 1.253 1.479 1.00 1.04 C ATOM 449 O ASN A 32 -0.359 1.600 2.596 1.00 1.34 O ATOM 450 CB ASN A 32 0.190 -1.065 1.617 1.00 1.42 C ATOM 451 CG ASN A 32 -1.097 -1.810 1.937 1.00 2.05 C ATOM 452 OD1 ASN A 32 -2.194 -1.250 1.899 1.00 2.53 O ATOM 453 ND2 ASN A 32 -0.965 -3.084 2.267 1.00 2.56 N ATOM 0 H ASN A 32 1.983 0.658 0.976 1.00 0.95 H new ATOM 0 HA ASN A 32 -0.635 -0.149 -0.129 1.00 1.09 H new ATOM 0 HB2 ASN A 32 0.886 -1.749 1.130 1.00 1.42 H new ATOM 0 HB3 ASN A 32 0.657 -0.745 2.548 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -1.789 -3.638 2.501 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -0.040 -3.512 2.287 1.00 2.56 H new ATOM 460 N CYS A 33 -1.701 1.821 0.819 1.00 0.88 N ATOM 461 CA CYS A 33 -2.408 2.972 1.317 1.00 0.89 C ATOM 462 C CYS A 33 -3.420 2.631 2.401 1.00 0.89 C ATOM 463 O CYS A 33 -3.065 2.424 3.557 1.00 1.13 O ATOM 464 CB CYS A 33 -3.101 3.652 0.151 1.00 0.87 C ATOM 465 SG CYS A 33 -2.003 4.677 -0.860 1.00 1.43 S ATOM 0 H CYS A 33 -2.031 1.493 -0.089 1.00 0.88 H new ATOM 0 HA CYS A 33 -1.679 3.637 1.781 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -3.556 2.891 -0.482 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -3.910 4.273 0.534 1.00 0.87 H new ATOM 470 N VAL A 34 -4.677 2.554 2.015 1.00 0.73 N ATOM 471 CA VAL A 34 -5.749 2.476 2.973 1.00 0.74 C ATOM 472 C VAL A 34 -6.591 1.260 2.657 1.00 0.62 C ATOM 473 O VAL A 34 -6.605 0.798 1.509 1.00 0.58 O ATOM 474 CB VAL A 34 -6.601 3.773 2.933 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.302 3.925 1.591 1.00 1.00 C ATOM 476 CG2 VAL A 34 -7.604 3.823 4.079 1.00 1.02 C ATOM 0 H VAL A 34 -4.977 2.544 1.040 1.00 0.73 H new ATOM 0 HA VAL A 34 -5.345 2.380 3.981 1.00 0.74 H new ATOM 0 HB VAL A 34 -5.919 4.614 3.058 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -7.892 4.842 1.590 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -6.558 3.971 0.795 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -7.959 3.071 1.425 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.182 4.745 4.017 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.277 2.968 4.011 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.072 3.791 5.030 1.00 1.02 H new ATOM 486 N VAL A 35 -7.277 0.734 3.660 1.00 0.62 N ATOM 487 CA VAL A 35 -8.082 -0.471 3.510 1.00 0.58 C ATOM 488 C VAL A 35 -9.304 -0.256 2.616 1.00 0.56 C ATOM 489 O VAL A 35 -10.319 -0.931 2.767 1.00 0.91 O ATOM 490 CB VAL A 35 -8.548 -1.005 4.874 1.00 0.67 C ATOM 491 CG1 VAL A 35 -7.359 -1.495 5.687 1.00 1.16 C ATOM 492 CG2 VAL A 35 -9.324 0.059 5.642 1.00 1.28 C ATOM 0 H VAL A 35 -7.292 1.129 4.600 1.00 0.62 H new ATOM 0 HA VAL A 35 -7.433 -1.204 3.031 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.218 -1.847 4.699 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -7.706 -1.870 6.650 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -6.854 -2.296 5.147 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -6.664 -0.671 5.848 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -9.642 -0.345 6.603 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -8.686 0.927 5.807 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -10.200 0.357 5.066 1.00 1.28 H new ATOM 502 N GLY A 36 -9.164 0.636 1.647 1.00 0.47 N ATOM 503 CA GLY A 36 -10.263 0.998 0.784 1.00 0.50 C ATOM 504 C GLY A 36 -9.765 1.386 -0.583 1.00 0.53 C ATOM 505 O GLY A 36 -10.545 1.693 -1.481 1.00 0.62 O ATOM 0 H GLY A 36 -8.291 1.122 1.443 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -10.956 0.161 0.699 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -10.818 1.827 1.223 1.00 0.50 H new ATOM 509 N TYR A 37 -8.445 1.341 -0.738 1.00 0.54 N ATOM 510 CA TYR A 37 -7.800 1.699 -1.980 1.00 0.60 C ATOM 511 C TYR A 37 -6.465 0.979 -2.111 1.00 0.57 C ATOM 512 O TYR A 37 -5.489 1.335 -1.455 1.00 0.65 O ATOM 513 CB TYR A 37 -7.540 3.210 -2.055 1.00 0.75 C ATOM 514 CG TYR A 37 -8.772 4.064 -2.266 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.398 4.122 -3.505 1.00 0.99 C ATOM 516 CD2 TYR A 37 -9.317 4.801 -1.221 1.00 0.83 C ATOM 517 CE1 TYR A 37 -10.528 4.891 -3.698 1.00 1.13 C ATOM 518 CE2 TYR A 37 -10.446 5.573 -1.406 1.00 0.94 C ATOM 519 CZ TYR A 37 -11.019 5.653 -2.662 1.00 1.09 C ATOM 520 OH TYR A 37 -12.180 6.375 -2.830 1.00 1.24 O ATOM 0 H TYR A 37 -7.800 1.054 -0.002 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.469 1.405 -2.789 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -7.052 3.525 -1.133 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.840 3.403 -2.868 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -8.994 3.556 -4.331 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.849 4.769 -0.248 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -11.024 4.895 -4.657 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.879 6.111 -0.576 1.00 0.94 H new ATOM 0 HH TYR A 37 -12.388 6.857 -2.002 1.00 1.24 H new ATOM 530 N ILE A 38 -6.441 -0.060 -2.925 1.00 0.54 N ATOM 531 CA ILE A 38 -5.195 -0.621 -3.408 1.00 0.58 C ATOM 532 C ILE A 38 -5.345 -0.963 -4.894 1.00 0.67 C ATOM 533 O ILE A 38 -6.293 -1.601 -5.297 1.00 0.80 O ATOM 534 CB ILE A 38 -4.730 -1.849 -2.579 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.302 -1.607 -2.101 1.00 0.91 C ATOM 536 CG2 ILE A 38 -4.810 -3.154 -3.367 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.777 -2.675 -1.163 1.00 1.42 C ATOM 0 H ILE A 38 -7.277 -0.534 -3.267 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.411 0.126 -3.286 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.404 -1.958 -1.729 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -2.645 -1.545 -2.968 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.257 -0.641 -1.597 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -4.473 -3.979 -2.739 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -5.840 -3.330 -3.676 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -4.173 -3.086 -4.249 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.756 -2.431 -0.868 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.409 -2.723 -0.276 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -2.787 -3.641 -1.669 1.00 1.42 H new ATOM 549 N GLY A 39 -4.455 -0.474 -5.714 1.00 0.67 N ATOM 550 CA GLY A 39 -4.588 -0.689 -7.140 1.00 0.81 C ATOM 551 C GLY A 39 -3.254 -0.598 -7.800 1.00 0.74 C ATOM 552 O GLY A 39 -2.704 0.501 -7.927 1.00 0.68 O ATOM 0 H GLY A 39 -3.639 0.069 -5.431 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -5.029 -1.668 -7.328 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -5.264 0.053 -7.566 1.00 0.81 H new ATOM 556 N GLU A 40 -2.708 -1.763 -8.148 1.00 0.85 N ATOM 557 CA GLU A 40 -1.329 -1.905 -8.600 1.00 0.84 C ATOM 558 C GLU A 40 -0.432 -1.748 -7.394 1.00 0.83 C ATOM 559 O GLU A 40 0.451 -2.557 -7.122 1.00 1.04 O ATOM 560 CB GLU A 40 -0.979 -0.879 -9.682 1.00 0.81 C ATOM 561 CG GLU A 40 0.487 -0.897 -10.096 1.00 0.89 C ATOM 562 CD GLU A 40 0.930 -2.241 -10.646 1.00 1.55 C ATOM 563 OE1 GLU A 40 0.292 -2.736 -11.600 1.00 1.93 O ATOM 564 OE2 GLU A 40 1.920 -2.805 -10.133 1.00 2.26 O1- ATOM 0 H GLU A 40 -3.220 -2.645 -8.123 1.00 0.85 H new ATOM 0 HA GLU A 40 -1.190 -2.887 -9.053 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -1.597 -1.066 -10.560 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -1.232 0.117 -9.320 1.00 0.81 H new ATOM 0 HG2 GLU A 40 0.656 -0.128 -10.850 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.105 -0.641 -9.236 1.00 0.89 H new ATOM 571 N ARG A 41 -0.704 -0.692 -6.672 1.00 0.76 N ATOM 572 CA ARG A 41 -0.067 -0.429 -5.418 1.00 0.98 C ATOM 573 C ARG A 41 -1.038 0.229 -4.428 1.00 1.11 C ATOM 574 O ARG A 41 -0.987 -0.065 -3.247 1.00 1.84 O ATOM 575 CB ARG A 41 1.191 0.410 -5.660 1.00 1.09 C ATOM 576 CG ARG A 41 1.013 1.531 -6.677 1.00 1.19 C ATOM 577 CD ARG A 41 0.418 2.792 -6.072 1.00 1.09 C ATOM 578 NE ARG A 41 0.203 3.818 -7.090 1.00 1.27 N ATOM 579 CZ ARG A 41 0.975 4.893 -7.251 1.00 1.66 C ATOM 580 NH1 ARG A 41 2.000 5.117 -6.438 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 0.722 5.751 -8.231 1.00 2.14 N ATOM 0 H ARG A 41 -1.385 0.016 -6.947 1.00 0.76 H new ATOM 0 HA ARG A 41 0.237 -1.369 -4.956 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.512 0.843 -4.713 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.992 -0.247 -5.998 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.980 1.769 -7.121 1.00 1.19 H new ATOM 0 HG3 ARG A 41 0.369 1.183 -7.484 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -0.529 2.554 -5.587 1.00 1.09 H new ATOM 0 HD3 ARG A 41 1.084 3.177 -5.300 1.00 1.09 H new ATOM 0 HE ARG A 41 -0.591 3.704 -7.720 1.00 1.27 H new ATOM 0 HH11 ARG A 41 2.203 4.464 -5.682 1.00 2.28 H new ATOM 0 HH12 ARG A 41 2.585 5.942 -6.570 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -0.063 5.588 -8.861 1.00 2.14 H new ATOM 0 HH22 ARG A 41 1.313 6.573 -8.354 1.00 2.14 H new ATOM 595 N CYS A 42 -1.976 1.051 -4.917 1.00 0.80 N ATOM 596 CA CYS A 42 -2.794 1.873 -4.050 1.00 0.87 C ATOM 597 C CYS A 42 -3.820 2.677 -4.847 1.00 0.83 C ATOM 598 O CYS A 42 -3.443 3.608 -5.556 1.00 1.12 O ATOM 599 CB CYS A 42 -1.900 2.829 -3.251 1.00 1.23 C ATOM 600 SG CYS A 42 -2.721 4.368 -2.721 1.00 1.78 S ATOM 0 H CYS A 42 -2.179 1.156 -5.911 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.334 1.213 -3.371 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -1.530 2.307 -2.368 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -1.031 3.086 -3.857 1.00 1.23 H new ATOM 605 N GLN A 43 -5.079 2.192 -4.829 1.00 0.66 N ATOM 606 CA GLN A 43 -6.294 3.017 -5.005 1.00 0.81 C ATOM 607 C GLN A 43 -7.373 2.294 -5.776 1.00 0.77 C ATOM 608 O GLN A 43 -7.893 2.789 -6.770 1.00 0.91 O ATOM 609 CB GLN A 43 -6.041 4.397 -5.593 1.00 1.02 C ATOM 610 CG GLN A 43 -5.657 5.391 -4.522 1.00 1.32 C ATOM 611 CD GLN A 43 -5.305 6.764 -5.066 1.00 1.59 C ATOM 612 OE1 GLN A 43 -5.462 7.772 -4.378 1.00 2.23 O ATOM 613 NE2 GLN A 43 -4.853 6.818 -6.309 1.00 1.80 N ATOM 0 H GLN A 43 -5.284 1.202 -4.690 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.651 3.186 -3.989 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -5.247 4.337 -6.337 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -6.936 4.744 -6.109 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -6.482 5.489 -3.817 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -4.806 5.001 -3.964 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -4.737 5.959 -6.847 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -4.621 7.718 -6.729 1.00 1.80 H new ATOM 622 N TYR A 44 -7.695 1.109 -5.287 1.00 0.69 N ATOM 623 CA TYR A 44 -8.870 0.378 -5.739 1.00 0.80 C ATOM 624 C TYR A 44 -9.265 -0.685 -4.724 1.00 0.68 C ATOM 625 O TYR A 44 -8.439 -1.433 -4.233 1.00 0.92 O ATOM 626 CB TYR A 44 -8.630 -0.261 -7.114 1.00 1.00 C ATOM 627 CG TYR A 44 -9.454 0.362 -8.217 1.00 1.36 C ATOM 628 CD1 TYR A 44 -10.835 0.228 -8.245 1.00 1.82 C ATOM 629 CD2 TYR A 44 -8.843 1.074 -9.241 1.00 1.88 C ATOM 630 CE1 TYR A 44 -11.586 0.786 -9.262 1.00 2.41 C ATOM 631 CE2 TYR A 44 -9.585 1.637 -10.260 1.00 2.55 C ATOM 632 CZ TYR A 44 -10.988 1.525 -10.222 1.00 2.70 C ATOM 633 OH TYR A 44 -11.698 2.043 -11.290 1.00 3.45 O ATOM 0 H TYR A 44 -7.154 0.627 -4.569 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.689 1.091 -5.834 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.573 -0.175 -7.367 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -8.858 -1.325 -7.057 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -11.331 -0.322 -7.459 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -7.769 1.189 -9.240 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -12.654 0.631 -9.290 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -9.097 2.155 -11.073 1.00 2.55 H new ATOM 0 HH TYR A 44 -11.092 2.547 -11.872 1.00 3.45 H new ATOM 643 N ARG A 45 -10.525 -0.728 -4.381 1.00 0.61 N ATOM 644 CA ARG A 45 -11.059 -1.813 -3.572 1.00 0.65 C ATOM 645 C ARG A 45 -10.667 -1.752 -2.111 1.00 0.50 C ATOM 646 O ARG A 45 -9.548 -1.384 -1.729 1.00 0.54 O ATOM 647 CB ARG A 45 -10.656 -3.185 -4.131 1.00 0.85 C ATOM 648 CG ARG A 45 -11.250 -3.519 -5.487 1.00 1.09 C ATOM 649 CD ARG A 45 -10.308 -3.135 -6.614 1.00 1.31 C ATOM 650 NE ARG A 45 -9.091 -3.945 -6.623 1.00 2.04 N ATOM 651 CZ ARG A 45 -8.476 -4.347 -7.736 1.00 2.68 C ATOM 652 NH1 ARG A 45 -8.993 -4.061 -8.928 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -7.354 -5.049 -7.651 1.00 3.65 N ATOM 0 H ARG A 45 -11.212 -0.023 -4.647 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.140 -1.682 -3.627 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -9.569 -3.226 -4.206 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -10.956 -3.954 -3.419 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -11.466 -4.586 -5.539 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.198 -2.996 -5.609 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.823 -3.247 -7.568 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.040 -2.083 -6.518 1.00 1.31 H new ATOM 0 HE ARG A 45 -8.689 -4.218 -5.726 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -9.863 -3.532 -8.993 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -8.519 -4.370 -9.777 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -6.965 -5.280 -6.737 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -6.880 -5.358 -8.500 1.00 3.65 H new ATOM 667 N ASP A 46 -11.611 -2.191 -1.307 1.00 0.47 N ATOM 668 CA ASP A 46 -11.443 -2.305 0.121 1.00 0.48 C ATOM 669 C ASP A 46 -11.128 -3.757 0.444 1.00 0.47 C ATOM 670 O ASP A 46 -11.438 -4.248 1.523 1.00 0.53 O ATOM 671 CB ASP A 46 -12.732 -1.885 0.830 1.00 0.61 C ATOM 672 CG ASP A 46 -13.204 -0.497 0.438 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.597 -0.308 -0.728 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -13.171 0.413 1.293 1.00 2.02 O ATOM 0 H ASP A 46 -12.531 -2.483 -1.635 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.634 -1.658 0.459 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -13.516 -2.607 0.602 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.573 -1.917 1.908 1.00 0.61 H new ATOM 679 N LEU A 47 -10.496 -4.421 -0.525 1.00 0.54 N ATOM 680 CA LEU A 47 -10.269 -5.871 -0.521 1.00 0.65 C ATOM 681 C LEU A 47 -9.527 -6.361 0.724 1.00 0.71 C ATOM 682 O LEU A 47 -9.493 -7.550 1.017 1.00 0.97 O ATOM 683 CB LEU A 47 -9.531 -6.282 -1.821 1.00 0.78 C ATOM 684 CG LEU A 47 -8.058 -5.835 -2.018 1.00 1.11 C ATOM 685 CD1 LEU A 47 -7.850 -4.356 -1.727 1.00 1.65 C ATOM 686 CD2 LEU A 47 -7.094 -6.689 -1.203 1.00 1.80 C ATOM 0 H LEU A 47 -10.119 -3.958 -1.352 1.00 0.54 H new ATOM 0 HA LEU A 47 -11.244 -6.358 -0.488 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -9.557 -7.370 -1.885 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -10.108 -5.899 -2.663 1.00 0.78 H new ATOM 0 HG LEU A 47 -7.835 -5.988 -3.074 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -6.802 -4.099 -1.881 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -8.472 -3.762 -2.397 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -8.127 -4.146 -0.694 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -6.073 -6.344 -1.368 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -7.339 -6.604 -0.144 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -7.180 -7.731 -1.513 1.00 1.80 H new ATOM 698 N LYS A 48 -8.955 -5.439 1.460 1.00 0.61 N ATOM 699 CA LYS A 48 -8.197 -5.769 2.651 1.00 0.74 C ATOM 700 C LYS A 48 -9.108 -5.818 3.869 1.00 0.78 C ATOM 701 O LYS A 48 -9.241 -6.854 4.501 1.00 0.96 O ATOM 702 CB LYS A 48 -7.091 -4.735 2.837 1.00 0.76 C ATOM 703 CG LYS A 48 -7.249 -3.586 1.870 1.00 0.70 C ATOM 704 CD LYS A 48 -6.088 -2.608 1.917 1.00 0.89 C ATOM 705 CE LYS A 48 -5.883 -1.950 0.558 1.00 0.88 C ATOM 706 NZ LYS A 48 -7.162 -1.487 -0.037 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.999 -4.441 1.254 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.749 -6.756 2.537 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -7.110 -4.358 3.860 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -6.120 -5.207 2.689 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -7.344 -3.980 0.858 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -8.174 -3.055 2.094 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.279 -1.845 2.671 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -5.178 -3.130 2.215 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.206 -1.103 0.664 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -5.404 -2.658 -0.119 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -7.048 -1.380 -1.065 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -7.908 -2.185 0.158 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -7.427 -0.571 0.379 1.00 1.99 H new ATOM 720 N TRP A 49 -9.746 -4.700 4.189 1.00 0.68 N ATOM 721 CA TRP A 49 -10.596 -4.644 5.378 1.00 0.79 C ATOM 722 C TRP A 49 -12.078 -4.867 5.074 1.00 0.77 C ATOM 723 O TRP A 49 -12.736 -5.639 5.756 1.00 0.93 O ATOM 724 CB TRP A 49 -10.420 -3.315 6.109 1.00 0.87 C ATOM 725 CG TRP A 49 -11.281 -3.188 7.328 1.00 1.56 C ATOM 726 CD1 TRP A 49 -12.228 -2.237 7.566 1.00 2.49 C ATOM 727 CD2 TRP A 49 -11.284 -4.054 8.465 1.00 2.15 C ATOM 728 NE1 TRP A 49 -12.816 -2.455 8.787 1.00 3.08 N ATOM 729 CE2 TRP A 49 -12.252 -3.563 9.358 1.00 2.86 C ATOM 730 CE3 TRP A 49 -10.561 -5.197 8.815 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -12.516 -4.174 10.579 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -10.822 -5.802 10.029 1.00 3.81 C ATOM 733 CH2 TRP A 49 -11.793 -5.289 10.896 1.00 4.04 C ATOM 0 H TRP A 49 -9.696 -3.832 3.655 1.00 0.68 H new ATOM 0 HA TRP A 49 -10.270 -5.465 6.016 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -9.375 -3.203 6.398 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -10.650 -2.499 5.424 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -12.479 -1.431 6.893 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -13.553 -1.884 9.201 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -9.812 -5.600 8.149 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -13.265 -3.782 11.251 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -10.268 -6.684 10.313 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -11.975 -5.786 11.837 1.00 4.04 H new ATOM 744 N TRP A 50 -12.604 -4.188 4.068 1.00 0.65 N ATOM 745 CA TRP A 50 -14.055 -4.106 3.899 1.00 0.74 C ATOM 746 C TRP A 50 -14.593 -5.132 2.897 1.00 0.74 C ATOM 747 O TRP A 50 -15.598 -5.798 3.156 1.00 0.95 O ATOM 748 CB TRP A 50 -14.439 -2.689 3.471 1.00 0.78 C ATOM 749 CG TRP A 50 -15.907 -2.409 3.553 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.836 -2.572 2.565 1.00 2.04 C ATOM 751 CD2 TRP A 50 -16.612 -1.906 4.692 1.00 1.52 C ATOM 752 NE1 TRP A 50 -18.078 -2.204 3.023 1.00 2.43 N ATOM 753 CE2 TRP A 50 -17.966 -1.792 4.326 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.231 -1.545 5.987 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -18.938 -1.330 5.211 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.195 -1.085 6.861 1.00 2.81 C ATOM 757 CH2 TRP A 50 -18.534 -0.983 6.469 1.00 2.86 C ATOM 0 H TRP A 50 -12.061 -3.690 3.362 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.512 -4.342 4.860 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -13.907 -1.974 4.098 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -14.104 -2.526 2.447 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.625 -2.936 1.570 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.942 -2.233 2.482 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.200 -1.625 6.299 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -19.973 -1.249 4.913 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -16.911 -0.799 7.863 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -19.265 -0.622 7.177 1.00 2.86 H new ATOM 768 N GLU A 51 -13.920 -5.269 1.763 1.00 0.59 N ATOM 769 CA GLU A 51 -14.430 -6.087 0.671 1.00 0.67 C ATOM 770 C GLU A 51 -14.290 -7.564 0.983 1.00 0.78 C ATOM 771 O GLU A 51 -15.249 -8.324 0.880 1.00 0.93 O ATOM 772 CB GLU A 51 -13.702 -5.756 -0.638 1.00 0.66 C ATOM 773 CG GLU A 51 -14.172 -4.475 -1.292 1.00 0.69 C ATOM 774 CD GLU A 51 -15.628 -4.541 -1.700 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.931 -5.151 -2.745 1.00 1.26 O ATOM 776 OE2 GLU A 51 -16.476 -3.975 -0.979 1.00 1.35 O1- ATOM 0 H GLU A 51 -13.021 -4.825 1.575 1.00 0.59 H new ATOM 0 HA GLU A 51 -15.489 -5.860 0.553 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -12.633 -5.680 -0.439 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -13.838 -6.581 -1.337 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -14.027 -3.643 -0.603 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.559 -4.272 -2.170 1.00 0.69 H new ATOM 783 N LEU A 52 -13.097 -7.961 1.373 1.00 0.77 N ATOM 784 CA LEU A 52 -12.807 -9.363 1.610 1.00 0.94 C ATOM 785 C LEU A 52 -12.629 -9.630 3.090 1.00 1.07 C ATOM 786 O LEU A 52 -13.007 -10.690 3.585 1.00 1.21 O ATOM 787 CB LEU A 52 -11.543 -9.754 0.859 1.00 0.99 C ATOM 788 CG LEU A 52 -11.513 -9.341 -0.609 1.00 0.96 C ATOM 789 CD1 LEU A 52 -10.218 -9.793 -1.264 1.00 1.11 C ATOM 790 CD2 LEU A 52 -12.711 -9.909 -1.352 1.00 1.06 C ATOM 0 H LEU A 52 -12.310 -7.333 1.533 1.00 0.77 H new ATOM 0 HA LEU A 52 -13.646 -9.960 1.251 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -10.686 -9.309 1.364 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -11.422 -10.836 0.919 1.00 0.99 H new ATOM 0 HG LEU A 52 -11.564 -8.253 -0.658 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -10.215 -9.490 -2.311 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -9.372 -9.336 -0.751 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -10.138 -10.878 -1.201 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -12.670 -9.602 -2.397 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -12.694 -10.997 -1.292 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -13.630 -9.535 -0.900 1.00 1.06 H new ATOM 802 N ARG A 53 -12.053 -8.650 3.780 1.00 1.07 N ATOM 803 CA ARG A 53 -11.747 -8.769 5.211 1.00 1.33 C ATOM 804 C ARG A 53 -10.667 -9.828 5.430 1.00 1.96 C ATOM 805 O ARG A 53 -11.010 -10.980 5.766 1.00 2.76 O ATOM 806 CB ARG A 53 -12.995 -9.124 6.042 1.00 1.61 C ATOM 807 CG ARG A 53 -14.159 -8.162 5.857 1.00 2.11 C ATOM 808 CD ARG A 53 -15.290 -8.461 6.827 1.00 2.68 C ATOM 809 NE ARG A 53 -14.907 -8.207 8.218 1.00 3.40 N ATOM 810 CZ ARG A 53 -15.419 -8.860 9.261 1.00 4.25 C ATOM 811 NH1 ARG A 53 -16.304 -9.826 9.070 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -15.052 -8.550 10.497 1.00 5.09 N ATOM 813 OXT ARG A 53 -9.479 -9.513 5.231 1.00 2.40 O ATOM 0 H ARG A 53 -11.785 -7.755 3.371 1.00 1.07 H new ATOM 0 HA ARG A 53 -11.387 -7.797 5.548 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -13.322 -10.129 5.775 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -12.721 -9.148 7.097 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -13.813 -7.139 6.004 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -14.529 -8.229 4.834 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -16.156 -7.849 6.573 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -15.593 -9.503 6.720 1.00 2.68 H new ATOM 0 HE ARG A 53 -14.207 -7.488 8.399 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -16.595 -10.071 8.124 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -16.695 -10.325 9.869 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -14.372 -7.806 10.656 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -15.449 -9.055 11.289 1.00 5.09 H new