USER MOD reduce.3.24.130724 H: found=0, std=0, add=393, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 1 ASN : amide:sc= 0.00624 K(o=0.12,f=-1.6!) USER MOD Set 1.2: A 4 SER OG : rot -165:sc= 0.118 USER MOD Single : A 1 ASN N :NH3+ 133:sc= 0.046 (180deg=0) USER MOD Single : A 2 SER OG : rot 42:sc= 0.338 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0399 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.0447 X(o=-0.045,f=-0.011) USER MOD Single : A 21 MET CE :methyl 155:sc= -0.348 (180deg=-1.26) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 1.27 (180deg=0.984) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -2.45! C(o=-2.5!,f=-3.2!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -4.34! K(o=-4.3!,f=-0.42) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -4.34! (180deg=-5.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 17.819 -8.161 2.403 1.00 6.56 N ATOM 2 CA ASN A 1 16.489 -7.504 2.419 1.00 6.04 C ATOM 3 C ASN A 1 15.382 -8.508 2.150 1.00 5.62 C ATOM 4 O ASN A 1 15.584 -9.482 1.425 1.00 6.17 O ATOM 5 CB ASN A 1 16.421 -6.380 1.380 1.00 6.26 C ATOM 6 CG ASN A 1 17.193 -5.147 1.802 1.00 6.87 C ATOM 7 OD1 ASN A 1 17.341 -4.871 2.992 1.00 7.12 O ATOM 8 ND2 ASN A 1 17.680 -4.388 0.830 1.00 7.35 N ATOM 0 H1 ASN A 1 18.477 -7.599 1.826 1.00 6.56 H new ATOM 0 H2 ASN A 1 18.184 -8.230 3.375 1.00 6.56 H new ATOM 0 H3 ASN A 1 17.730 -9.115 1.998 1.00 6.56 H new ATOM 0 HA ASN A 1 16.348 -7.079 3.413 1.00 6.04 H new ATOM 0 HB2 ASN A 1 16.815 -6.744 0.431 1.00 6.26 H new ATOM 0 HB3 ASN A 1 15.379 -6.111 1.210 1.00 6.26 H new ATOM 0 HD21 ASN A 1 18.199 -3.540 1.057 1.00 7.35 H new ATOM 0 HD22 ASN A 1 17.535 -4.652 -0.145 1.00 7.35 H new ATOM 17 N SER A 2 14.218 -8.244 2.731 1.00 4.94 N ATOM 18 CA SER A 2 13.051 -9.111 2.625 1.00 4.85 C ATOM 19 C SER A 2 11.913 -8.515 3.450 1.00 4.69 C ATOM 20 O SER A 2 11.917 -8.606 4.682 1.00 5.30 O ATOM 21 CB SER A 2 13.375 -10.536 3.101 1.00 5.87 C ATOM 22 OG SER A 2 13.995 -10.528 4.379 1.00 6.33 O ATOM 0 H SER A 2 14.056 -7.411 3.296 1.00 4.94 H new ATOM 0 HA SER A 2 12.750 -9.177 1.580 1.00 4.85 H new ATOM 0 HB2 SER A 2 12.458 -11.124 3.144 1.00 5.87 H new ATOM 0 HB3 SER A 2 14.032 -11.022 2.379 1.00 5.87 H new ATOM 0 HG SER A 2 13.548 -9.873 4.955 1.00 6.33 H new ATOM 28 N ASP A 3 10.956 -7.886 2.766 1.00 4.10 N ATOM 29 CA ASP A 3 9.888 -7.138 3.426 1.00 4.30 C ATOM 30 C ASP A 3 10.503 -6.021 4.256 1.00 4.35 C ATOM 31 O ASP A 3 10.248 -5.872 5.451 1.00 4.55 O ATOM 32 CB ASP A 3 9.023 -8.050 4.295 1.00 4.70 C ATOM 33 CG ASP A 3 7.679 -7.428 4.633 1.00 5.28 C ATOM 34 OD1 ASP A 3 7.625 -6.548 5.519 1.00 5.67 O ATOM 35 OD2 ASP A 3 6.669 -7.826 4.024 1.00 5.68 O1- ATOM 0 H ASP A 3 10.900 -7.881 1.748 1.00 4.10 H new ATOM 0 HA ASP A 3 9.235 -6.708 2.666 1.00 4.30 H new ATOM 0 HB2 ASP A 3 8.862 -8.995 3.776 1.00 4.70 H new ATOM 0 HB3 ASP A 3 9.556 -8.280 5.218 1.00 4.70 H new ATOM 40 N SER A 4 11.364 -5.264 3.610 1.00 4.56 N ATOM 41 CA SER A 4 12.053 -4.171 4.261 1.00 4.99 C ATOM 42 C SER A 4 11.235 -2.889 4.167 1.00 4.83 C ATOM 43 O SER A 4 10.390 -2.745 3.285 1.00 5.15 O ATOM 44 CB SER A 4 13.426 -3.991 3.619 1.00 5.57 C ATOM 45 OG SER A 4 14.167 -5.200 3.685 1.00 5.93 O ATOM 0 H SER A 4 11.605 -5.387 2.627 1.00 4.56 H new ATOM 0 HA SER A 4 12.182 -4.402 5.318 1.00 4.99 H new ATOM 0 HB2 SER A 4 13.311 -3.684 2.579 1.00 5.57 H new ATOM 0 HB3 SER A 4 13.971 -3.195 4.128 1.00 5.57 H new ATOM 0 HG SER A 4 15.111 -5.016 3.495 1.00 5.93 H new ATOM 51 N GLU A 5 11.485 -1.971 5.087 1.00 4.71 N ATOM 52 CA GLU A 5 10.766 -0.710 5.135 1.00 4.83 C ATOM 53 C GLU A 5 11.498 0.359 4.328 1.00 4.42 C ATOM 54 O GLU A 5 12.730 0.429 4.341 1.00 4.64 O ATOM 55 CB GLU A 5 10.595 -0.265 6.591 1.00 5.47 C ATOM 56 CG GLU A 5 11.896 -0.264 7.382 1.00 5.80 C ATOM 57 CD GLU A 5 11.684 -0.033 8.862 1.00 6.26 C ATOM 58 OE1 GLU A 5 11.292 -0.991 9.565 1.00 6.56 O ATOM 59 OE2 GLU A 5 11.919 1.099 9.337 1.00 6.55 O1- ATOM 0 H GLU A 5 12.189 -2.079 5.818 1.00 4.71 H new ATOM 0 HA GLU A 5 9.780 -0.850 4.691 1.00 4.83 H new ATOM 0 HB2 GLU A 5 10.168 0.738 6.608 1.00 5.47 H new ATOM 0 HB3 GLU A 5 9.880 -0.925 7.083 1.00 5.47 H new ATOM 0 HG2 GLU A 5 12.404 -1.217 7.237 1.00 5.80 H new ATOM 0 HG3 GLU A 5 12.554 0.511 6.989 1.00 5.80 H new ATOM 66 N CYS A 6 10.741 1.170 3.608 1.00 4.12 N ATOM 67 CA CYS A 6 11.316 2.254 2.827 1.00 3.84 C ATOM 68 C CYS A 6 11.160 3.586 3.556 1.00 3.98 C ATOM 69 O CYS A 6 10.171 3.805 4.259 1.00 4.05 O ATOM 70 CB CYS A 6 10.665 2.326 1.438 1.00 3.51 C ATOM 71 SG CYS A 6 9.169 1.299 1.246 1.00 3.47 S ATOM 0 H CYS A 6 9.725 1.099 3.548 1.00 4.12 H new ATOM 0 HA CYS A 6 12.380 2.053 2.700 1.00 3.84 H new ATOM 0 HB2 CYS A 6 10.407 3.364 1.225 1.00 3.51 H new ATOM 0 HB3 CYS A 6 11.398 2.020 0.691 1.00 3.51 H new ATOM 76 N PRO A 7 12.161 4.479 3.420 1.00 4.24 N ATOM 77 CA PRO A 7 12.123 5.822 4.017 1.00 4.49 C ATOM 78 C PRO A 7 10.873 6.602 3.617 1.00 4.13 C ATOM 79 O PRO A 7 10.239 6.285 2.611 1.00 3.87 O ATOM 80 CB PRO A 7 13.375 6.494 3.461 1.00 4.95 C ATOM 81 CG PRO A 7 14.301 5.371 3.154 1.00 5.01 C ATOM 82 CD PRO A 7 13.424 4.239 2.697 1.00 4.51 C ATOM 0 HA PRO A 7 12.094 5.782 5.106 1.00 4.49 H new ATOM 0 HB2 PRO A 7 13.149 7.076 2.568 1.00 4.95 H new ATOM 0 HB3 PRO A 7 13.812 7.180 4.187 1.00 4.95 H new ATOM 0 HG2 PRO A 7 15.015 5.652 2.379 1.00 5.01 H new ATOM 0 HG3 PRO A 7 14.880 5.088 4.033 1.00 5.01 H new ATOM 0 HD2 PRO A 7 13.279 4.253 1.617 1.00 4.51 H new ATOM 0 HD3 PRO A 7 13.854 3.269 2.948 1.00 4.51 H new ATOM 90 N LEU A 8 10.585 7.661 4.376 1.00 4.29 N ATOM 91 CA LEU A 8 9.289 8.365 4.344 1.00 4.25 C ATOM 92 C LEU A 8 8.907 8.932 2.976 1.00 3.81 C ATOM 93 O LEU A 8 7.786 9.407 2.789 1.00 3.84 O ATOM 94 CB LEU A 8 9.274 9.499 5.367 1.00 4.90 C ATOM 95 CG LEU A 8 9.034 9.091 6.827 1.00 5.74 C ATOM 96 CD1 LEU A 8 10.148 8.196 7.351 1.00 6.22 C ATOM 97 CD2 LEU A 8 8.902 10.332 7.692 1.00 6.44 C ATOM 0 H LEU A 8 11.248 8.063 5.039 1.00 4.29 H new ATOM 0 HA LEU A 8 8.548 7.603 4.587 1.00 4.25 H new ATOM 0 HB2 LEU A 8 10.227 10.024 5.310 1.00 4.90 H new ATOM 0 HB3 LEU A 8 8.500 10.211 5.078 1.00 4.90 H new ATOM 0 HG LEU A 8 8.107 8.519 6.870 1.00 5.74 H new ATOM 0 HD11 LEU A 8 9.943 7.928 8.387 1.00 6.22 H new ATOM 0 HD12 LEU A 8 10.202 7.291 6.746 1.00 6.22 H new ATOM 0 HD13 LEU A 8 11.098 8.727 7.295 1.00 6.22 H new ATOM 0 HD21 LEU A 8 8.732 10.037 8.728 1.00 6.44 H new ATOM 0 HD22 LEU A 8 9.818 10.919 7.628 1.00 6.44 H new ATOM 0 HD23 LEU A 8 8.061 10.931 7.342 1.00 6.44 H new ATOM 109 N SER A 9 9.808 8.870 2.021 1.00 3.66 N ATOM 110 CA SER A 9 9.564 9.438 0.714 1.00 3.62 C ATOM 111 C SER A 9 8.880 8.420 -0.186 1.00 3.27 C ATOM 112 O SER A 9 8.258 8.776 -1.178 1.00 3.28 O ATOM 113 CB SER A 9 10.878 9.911 0.098 1.00 3.98 C ATOM 114 OG SER A 9 11.919 8.982 0.352 1.00 4.43 O ATOM 0 H SER A 9 10.722 8.429 2.126 1.00 3.66 H new ATOM 0 HA SER A 9 8.901 10.297 0.818 1.00 3.62 H new ATOM 0 HB2 SER A 9 10.755 10.040 -0.977 1.00 3.98 H new ATOM 0 HB3 SER A 9 11.146 10.885 0.507 1.00 3.98 H new ATOM 0 HG SER A 9 12.751 9.304 -0.053 1.00 4.43 H new ATOM 120 N HIS A 10 8.980 7.147 0.183 1.00 3.23 N ATOM 121 CA HIS A 10 8.386 6.083 -0.616 1.00 3.27 C ATOM 122 C HIS A 10 6.976 5.752 -0.139 1.00 2.73 C ATOM 123 O HIS A 10 6.133 5.331 -0.929 1.00 2.62 O ATOM 124 CB HIS A 10 9.270 4.835 -0.614 1.00 4.03 C ATOM 125 CG HIS A 10 10.408 4.912 -1.589 1.00 4.87 C ATOM 126 ND1 HIS A 10 11.630 5.481 -1.294 1.00 5.48 N ATOM 127 CD2 HIS A 10 10.496 4.490 -2.874 1.00 5.59 C ATOM 128 CE1 HIS A 10 12.416 5.404 -2.353 1.00 6.39 C ATOM 129 NE2 HIS A 10 11.753 4.807 -3.324 1.00 6.46 N ATOM 0 H HIS A 10 9.463 6.829 1.023 1.00 3.23 H new ATOM 0 HA HIS A 10 8.313 6.443 -1.642 1.00 3.27 H new ATOM 0 HB2 HIS A 10 9.669 4.683 0.389 1.00 4.03 H new ATOM 0 HB3 HIS A 10 8.658 3.964 -0.849 1.00 4.03 H new ATOM 0 HD2 HIS A 10 9.720 3.995 -3.439 1.00 5.59 H new ATOM 0 HE1 HIS A 10 13.431 5.769 -2.413 1.00 6.39 H new ATOM 0 HE2 HIS A 10 12.115 4.613 -4.257 1.00 6.46 H new ATOM 138 N ASP A 11 6.716 5.955 1.147 1.00 2.74 N ATOM 139 CA ASP A 11 5.374 5.804 1.681 1.00 2.64 C ATOM 140 C ASP A 11 4.613 7.099 1.455 1.00 2.26 C ATOM 141 O ASP A 11 3.403 7.101 1.233 1.00 2.27 O ATOM 142 CB ASP A 11 5.404 5.437 3.170 1.00 3.46 C ATOM 143 CG ASP A 11 5.876 6.567 4.065 1.00 4.20 C ATOM 144 OD1 ASP A 11 5.050 7.421 4.445 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 7.075 6.595 4.391 1.00 4.53 O ATOM 0 H ASP A 11 7.418 6.224 1.836 1.00 2.74 H new ATOM 0 HA ASP A 11 4.870 4.987 1.164 1.00 2.64 H new ATOM 0 HB2 ASP A 11 4.405 5.132 3.481 1.00 3.46 H new ATOM 0 HB3 ASP A 11 6.058 4.576 3.310 1.00 3.46 H new ATOM 150 N GLY A 12 5.349 8.204 1.486 1.00 2.34 N ATOM 151 CA GLY A 12 4.791 9.483 1.105 1.00 2.66 C ATOM 152 C GLY A 12 4.553 9.545 -0.385 1.00 2.53 C ATOM 153 O GLY A 12 3.687 10.276 -0.855 1.00 3.02 O ATOM 0 H GLY A 12 6.328 8.234 1.770 1.00 2.34 H new ATOM 0 HA2 GLY A 12 3.852 9.647 1.634 1.00 2.66 H new ATOM 0 HA3 GLY A 12 5.469 10.283 1.403 1.00 2.66 H new ATOM 157 N TYR A 13 5.338 8.769 -1.130 1.00 2.32 N ATOM 158 CA TYR A 13 5.131 8.625 -2.569 1.00 2.71 C ATOM 159 C TYR A 13 3.819 7.888 -2.857 1.00 2.33 C ATOM 160 O TYR A 13 3.309 7.928 -3.977 1.00 2.85 O ATOM 161 CB TYR A 13 6.303 7.878 -3.204 1.00 3.18 C ATOM 162 CG TYR A 13 6.304 7.906 -4.717 1.00 3.93 C ATOM 163 CD1 TYR A 13 6.431 9.103 -5.413 1.00 4.13 C ATOM 164 CD2 TYR A 13 6.172 6.733 -5.448 1.00 4.79 C ATOM 165 CE1 TYR A 13 6.425 9.127 -6.794 1.00 4.96 C ATOM 166 CE2 TYR A 13 6.167 6.749 -6.828 1.00 5.67 C ATOM 167 CZ TYR A 13 6.319 7.972 -7.496 1.00 5.68 C ATOM 168 OH TYR A 13 6.283 7.967 -8.872 1.00 6.63 O ATOM 0 H TYR A 13 6.122 8.231 -0.761 1.00 2.32 H new ATOM 0 HA TYR A 13 5.071 9.622 -3.005 1.00 2.71 H new ATOM 0 HB2 TYR A 13 7.235 8.311 -2.842 1.00 3.18 H new ATOM 0 HB3 TYR A 13 6.283 6.841 -2.870 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.536 10.028 -4.865 1.00 4.13 H new ATOM 0 HD2 TYR A 13 6.072 5.792 -4.928 1.00 4.79 H new ATOM 0 HE1 TYR A 13 6.505 10.069 -7.316 1.00 4.96 H new ATOM 0 HE2 TYR A 13 6.048 5.832 -7.386 1.00 5.67 H new ATOM 0 HH TYR A 13 6.206 7.045 -9.194 1.00 6.63 H new ATOM 178 N CYS A 14 3.277 7.216 -1.846 1.00 1.67 N ATOM 179 CA CYS A 14 1.976 6.573 -1.974 1.00 1.32 C ATOM 180 C CYS A 14 0.860 7.621 -1.937 1.00 1.16 C ATOM 181 O CYS A 14 1.123 8.812 -2.110 1.00 1.33 O ATOM 182 CB CYS A 14 1.775 5.510 -0.893 1.00 1.13 C ATOM 183 SG CYS A 14 2.699 3.969 -1.169 1.00 1.50 S ATOM 0 H CYS A 14 3.717 7.103 -0.933 1.00 1.67 H new ATOM 0 HA CYS A 14 1.937 6.066 -2.938 1.00 1.32 H new ATOM 0 HB2 CYS A 14 2.070 5.928 0.069 1.00 1.13 H new ATOM 0 HB3 CYS A 14 0.713 5.275 -0.826 1.00 1.13 H new ATOM 188 N LEU A 15 -0.382 7.212 -1.703 1.00 1.00 N ATOM 189 CA LEU A 15 -1.494 8.119 -1.954 1.00 1.03 C ATOM 190 C LEU A 15 -2.172 8.617 -0.683 1.00 0.99 C ATOM 191 O LEU A 15 -1.755 9.617 -0.106 1.00 1.14 O ATOM 192 CB LEU A 15 -2.522 7.469 -2.879 1.00 1.13 C ATOM 193 CG LEU A 15 -1.971 7.007 -4.227 1.00 1.24 C ATOM 194 CD1 LEU A 15 -3.089 6.461 -5.098 1.00 1.41 C ATOM 195 CD2 LEU A 15 -1.252 8.142 -4.938 1.00 1.36 C ATOM 0 H LEU A 15 -0.639 6.290 -1.352 1.00 1.00 H new ATOM 0 HA LEU A 15 -1.064 8.994 -2.441 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -2.958 6.611 -2.368 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -3.330 8.179 -3.057 1.00 1.13 H new ATOM 0 HG LEU A 15 -1.250 6.210 -4.043 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -2.679 6.136 -6.055 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -3.559 5.614 -4.598 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -3.832 7.240 -5.267 1.00 1.41 H new ATOM 0 HD21 LEU A 15 -0.869 7.787 -5.895 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.948 8.964 -5.108 1.00 1.36 H new ATOM 0 HD23 LEU A 15 -0.423 8.490 -4.322 1.00 1.36 H new ATOM 207 N HIS A 16 -3.188 7.896 -0.221 1.00 0.93 N ATOM 208 CA HIS A 16 -4.128 8.468 0.748 1.00 1.00 C ATOM 209 C HIS A 16 -3.847 7.981 2.154 1.00 0.89 C ATOM 210 O HIS A 16 -4.738 7.934 3.003 1.00 1.07 O ATOM 211 CB HIS A 16 -5.573 8.154 0.354 1.00 1.12 C ATOM 212 CG HIS A 16 -6.470 9.354 0.395 1.00 1.52 C ATOM 213 ND1 HIS A 16 -7.619 9.419 1.152 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.381 10.539 -0.252 1.00 2.25 C ATOM 215 CE1 HIS A 16 -8.198 10.592 0.963 1.00 2.38 C ATOM 216 NE2 HIS A 16 -7.465 11.288 0.117 1.00 2.63 N ATOM 0 H HIS A 16 -3.384 6.932 -0.493 1.00 0.93 H new ATOM 0 HA HIS A 16 -3.989 9.549 0.736 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.585 7.733 -0.651 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -5.968 7.390 1.024 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -5.599 10.838 -0.934 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -9.117 10.924 1.424 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -7.672 12.232 -0.210 1.00 2.63 H new ATOM 225 N ASP A 17 -2.597 7.622 2.361 1.00 0.86 N ATOM 226 CA ASP A 17 -2.070 7.210 3.659 1.00 1.00 C ATOM 227 C ASP A 17 -0.636 6.757 3.478 1.00 1.18 C ATOM 228 O ASP A 17 0.265 7.219 4.171 1.00 1.70 O ATOM 229 CB ASP A 17 -2.904 6.085 4.277 1.00 1.04 C ATOM 230 CG ASP A 17 -2.433 5.703 5.667 1.00 1.63 C ATOM 231 OD1 ASP A 17 -1.579 4.804 5.790 1.00 2.24 O ATOM 232 OD2 ASP A 17 -2.940 6.286 6.649 1.00 1.85 O1- ATOM 0 H ASP A 17 -1.898 7.606 1.619 1.00 0.86 H new ATOM 0 HA ASP A 17 -2.116 8.059 4.341 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -3.948 6.396 4.324 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -2.861 5.209 3.630 1.00 1.04 H new ATOM 237 N GLY A 18 -0.446 5.894 2.484 1.00 0.95 N ATOM 238 CA GLY A 18 0.880 5.439 2.089 1.00 1.21 C ATOM 239 C GLY A 18 1.732 4.804 3.181 1.00 1.10 C ATOM 240 O GLY A 18 2.257 5.490 4.055 1.00 1.52 O ATOM 0 H GLY A 18 -1.205 5.493 1.933 1.00 0.95 H new ATOM 0 HA2 GLY A 18 0.766 4.716 1.281 1.00 1.21 H new ATOM 0 HA3 GLY A 18 1.426 6.290 1.681 1.00 1.21 H new ATOM 244 N VAL A 19 1.895 3.491 3.093 1.00 0.91 N ATOM 245 CA VAL A 19 2.864 2.760 3.911 1.00 1.07 C ATOM 246 C VAL A 19 3.509 1.694 3.033 1.00 1.00 C ATOM 247 O VAL A 19 2.798 0.901 2.437 1.00 1.13 O ATOM 248 CB VAL A 19 2.212 2.081 5.143 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.256 1.335 5.958 1.00 1.72 C ATOM 250 CG2 VAL A 19 1.488 3.096 6.014 1.00 1.72 C ATOM 0 H VAL A 19 1.362 2.900 2.455 1.00 0.91 H new ATOM 0 HA VAL A 19 3.599 3.471 4.290 1.00 1.07 H new ATOM 0 HB VAL A 19 1.476 1.365 4.777 1.00 1.35 H new ATOM 0 HG11 VAL A 19 2.779 0.865 6.818 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.722 0.569 5.338 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.017 2.035 6.303 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.042 2.589 6.869 1.00 1.72 H new ATOM 0 HG22 VAL A 19 2.197 3.845 6.366 1.00 1.72 H new ATOM 0 HG23 VAL A 19 0.705 3.583 5.432 1.00 1.72 H new ATOM 260 N CYS A 20 4.833 1.666 2.936 1.00 1.23 N ATOM 261 CA CYS A 20 5.481 0.804 1.954 1.00 1.28 C ATOM 262 C CYS A 20 6.484 -0.128 2.614 1.00 1.34 C ATOM 263 O CYS A 20 7.300 0.302 3.433 1.00 1.82 O ATOM 264 CB CYS A 20 6.176 1.643 0.873 1.00 2.07 C ATOM 265 SG CYS A 20 7.618 2.598 1.459 1.00 2.91 S ATOM 0 H CYS A 20 5.468 2.218 3.512 1.00 1.23 H new ATOM 0 HA CYS A 20 4.706 0.196 1.487 1.00 1.28 H new ATOM 0 HB2 CYS A 20 6.498 0.981 0.069 1.00 2.07 H new ATOM 0 HB3 CYS A 20 5.449 2.334 0.445 1.00 2.07 H new ATOM 270 N MET A 21 6.391 -1.411 2.290 1.00 1.32 N ATOM 271 CA MET A 21 7.378 -2.378 2.749 1.00 1.75 C ATOM 272 C MET A 21 7.250 -3.714 2.008 1.00 1.74 C ATOM 273 O MET A 21 6.213 -4.366 2.078 1.00 2.02 O ATOM 274 CB MET A 21 7.258 -2.573 4.267 1.00 2.51 C ATOM 275 CG MET A 21 5.901 -3.070 4.742 1.00 2.82 C ATOM 276 SD MET A 21 5.785 -3.128 6.542 1.00 3.92 S ATOM 277 CE MET A 21 6.082 -1.407 6.950 1.00 4.71 C ATOM 0 H MET A 21 5.646 -1.804 1.714 1.00 1.32 H new ATOM 0 HA MET A 21 8.369 -1.983 2.524 1.00 1.75 H new ATOM 0 HB2 MET A 21 8.022 -3.281 4.589 1.00 2.51 H new ATOM 0 HB3 MET A 21 7.474 -1.625 4.759 1.00 2.51 H new ATOM 0 HG2 MET A 21 5.120 -2.418 4.351 1.00 2.82 H new ATOM 0 HG3 MET A 21 5.718 -4.065 4.336 1.00 2.82 H new ATOM 0 HE1 MET A 21 5.626 -1.177 7.913 1.00 4.71 H new ATOM 0 HE2 MET A 21 7.155 -1.226 7.004 1.00 4.71 H new ATOM 0 HE3 MET A 21 5.645 -0.770 6.181 1.00 4.71 H new ATOM 287 N TYR A 22 8.292 -4.084 1.255 1.00 1.83 N ATOM 288 CA TYR A 22 8.388 -5.411 0.653 1.00 2.13 C ATOM 289 C TYR A 22 9.756 -5.642 0.048 1.00 2.14 C ATOM 290 O TYR A 22 10.239 -6.758 0.070 1.00 2.40 O ATOM 291 CB TYR A 22 7.301 -5.639 -0.390 1.00 2.71 C ATOM 292 CG TYR A 22 6.621 -6.988 -0.253 1.00 3.84 C ATOM 293 CD1 TYR A 22 5.872 -7.317 0.871 1.00 4.63 C ATOM 294 CD2 TYR A 22 6.725 -7.933 -1.266 1.00 4.47 C ATOM 295 CE1 TYR A 22 5.249 -8.549 0.978 1.00 5.78 C ATOM 296 CE2 TYR A 22 6.108 -9.164 -1.165 1.00 5.70 C ATOM 297 CZ TYR A 22 5.376 -9.463 0.036 1.00 6.28 C ATOM 298 OH TYR A 22 4.750 -10.695 0.058 1.00 7.53 O ATOM 0 H TYR A 22 9.084 -3.475 1.049 1.00 1.83 H new ATOM 0 HA TYR A 22 8.239 -6.134 1.455 1.00 2.13 H new ATOM 0 HB2 TYR A 22 6.553 -4.851 -0.305 1.00 2.71 H new ATOM 0 HB3 TYR A 22 7.738 -5.558 -1.385 1.00 2.71 H new ATOM 0 HD1 TYR A 22 5.775 -6.601 1.673 1.00 4.63 H new ATOM 0 HD2 TYR A 22 7.300 -7.700 -2.150 1.00 4.47 H new ATOM 0 HE1 TYR A 22 4.648 -8.765 1.849 1.00 5.78 H new ATOM 0 HE2 TYR A 22 6.173 -9.884 -1.967 1.00 5.70 H new ATOM 0 HH TYR A 22 4.993 -11.200 -0.746 1.00 7.53 H new ATOM 308 N ILE A 23 10.346 -4.578 -0.497 1.00 2.41 N ATOM 309 CA ILE A 23 11.715 -4.582 -1.051 1.00 2.77 C ATOM 310 C ILE A 23 12.590 -5.708 -0.499 1.00 2.70 C ATOM 311 O ILE A 23 13.096 -5.645 0.621 1.00 3.19 O ATOM 312 CB ILE A 23 12.453 -3.234 -0.843 1.00 3.44 C ATOM 313 CG1 ILE A 23 12.045 -2.553 0.472 1.00 3.72 C ATOM 314 CG2 ILE A 23 12.222 -2.308 -2.028 1.00 4.09 C ATOM 315 CD1 ILE A 23 10.780 -1.719 0.378 1.00 4.45 C ATOM 0 H ILE A 23 9.885 -3.671 -0.571 1.00 2.41 H new ATOM 0 HA ILE A 23 11.566 -4.748 -2.118 1.00 2.77 H new ATOM 0 HB ILE A 23 13.519 -3.452 -0.775 1.00 3.44 H new ATOM 0 HG12 ILE A 23 11.906 -3.318 1.236 1.00 3.72 H new ATOM 0 HG13 ILE A 23 12.863 -1.915 0.806 1.00 3.72 H new ATOM 0 HG21 ILE A 23 12.748 -1.368 -1.863 1.00 4.09 H new ATOM 0 HG22 ILE A 23 12.597 -2.779 -2.936 1.00 4.09 H new ATOM 0 HG23 ILE A 23 11.155 -2.113 -2.135 1.00 4.09 H new ATOM 0 HD11 ILE A 23 10.564 -1.274 1.350 1.00 4.45 H new ATOM 0 HD12 ILE A 23 10.919 -0.929 -0.360 1.00 4.45 H new ATOM 0 HD13 ILE A 23 9.947 -2.354 0.077 1.00 4.45 H new ATOM 327 N GLU A 24 12.743 -6.735 -1.318 1.00 2.60 N ATOM 328 CA GLU A 24 13.471 -7.948 -0.965 1.00 3.07 C ATOM 329 C GLU A 24 14.743 -8.051 -1.790 1.00 3.27 C ATOM 330 O GLU A 24 15.306 -9.136 -1.935 1.00 3.87 O ATOM 331 CB GLU A 24 12.590 -9.146 -1.286 1.00 3.33 C ATOM 332 CG GLU A 24 11.403 -9.326 -0.370 1.00 3.38 C ATOM 333 CD GLU A 24 10.462 -10.404 -0.859 1.00 4.16 C ATOM 334 OE1 GLU A 24 9.554 -10.087 -1.655 1.00 4.66 O ATOM 335 OE2 GLU A 24 10.635 -11.570 -0.461 1.00 4.58 O1- ATOM 0 H GLU A 24 12.360 -6.752 -2.263 1.00 2.60 H new ATOM 0 HA GLU A 24 13.728 -7.923 0.094 1.00 3.07 H new ATOM 0 HB2 GLU A 24 12.229 -9.049 -2.310 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.200 -10.048 -1.247 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.754 -9.579 0.631 1.00 3.38 H new ATOM 0 HG3 GLU A 24 10.862 -8.383 -0.290 1.00 3.38 H new ATOM 342 N ALA A 25 15.159 -6.918 -2.352 1.00 3.00 N ATOM 343 CA ALA A 25 16.218 -6.877 -3.361 1.00 3.24 C ATOM 344 C ALA A 25 15.679 -7.486 -4.650 1.00 3.22 C ATOM 345 O ALA A 25 16.424 -7.885 -5.543 1.00 3.55 O ATOM 346 CB ALA A 25 17.490 -7.582 -2.890 1.00 3.60 C ATOM 0 H ALA A 25 14.772 -6.003 -2.122 1.00 3.00 H new ATOM 0 HA ALA A 25 16.504 -5.840 -3.538 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.248 -7.526 -3.672 1.00 3.60 H new ATOM 0 HB2 ALA A 25 17.862 -7.096 -1.988 1.00 3.60 H new ATOM 0 HB3 ALA A 25 17.268 -8.627 -2.674 1.00 3.60 H new ATOM 352 N LEU A 26 14.356 -7.532 -4.714 1.00 2.95 N ATOM 353 CA LEU A 26 13.632 -8.017 -5.872 1.00 3.07 C ATOM 354 C LEU A 26 12.764 -6.898 -6.389 1.00 2.88 C ATOM 355 O LEU A 26 11.944 -7.077 -7.290 1.00 3.06 O ATOM 356 CB LEU A 26 12.764 -9.227 -5.514 1.00 3.16 C ATOM 357 CG LEU A 26 13.526 -10.469 -5.061 1.00 3.58 C ATOM 358 CD1 LEU A 26 12.554 -11.547 -4.610 1.00 3.83 C ATOM 359 CD2 LEU A 26 14.407 -10.990 -6.186 1.00 4.03 C ATOM 0 H LEU A 26 13.751 -7.229 -3.951 1.00 2.95 H new ATOM 0 HA LEU A 26 14.343 -8.334 -6.635 1.00 3.07 H new ATOM 0 HB2 LEU A 26 12.074 -8.936 -4.722 1.00 3.16 H new ATOM 0 HB3 LEU A 26 12.160 -9.489 -6.383 1.00 3.16 H new ATOM 0 HG LEU A 26 14.163 -10.198 -4.219 1.00 3.58 H new ATOM 0 HD11 LEU A 26 13.111 -12.428 -4.289 1.00 3.83 H new ATOM 0 HD12 LEU A 26 11.956 -11.173 -3.779 1.00 3.83 H new ATOM 0 HD13 LEU A 26 11.897 -11.814 -5.438 1.00 3.83 H new ATOM 0 HD21 LEU A 26 14.944 -11.876 -5.847 1.00 4.03 H new ATOM 0 HD22 LEU A 26 13.787 -11.248 -7.044 1.00 4.03 H new ATOM 0 HD23 LEU A 26 15.123 -10.220 -6.474 1.00 4.03 H new ATOM 371 N ASP A 27 12.950 -5.744 -5.755 1.00 2.65 N ATOM 372 CA ASP A 27 12.260 -4.519 -6.117 1.00 2.62 C ATOM 373 C ASP A 27 10.781 -4.675 -5.830 1.00 2.33 C ATOM 374 O ASP A 27 9.921 -4.524 -6.698 1.00 2.57 O ATOM 375 CB ASP A 27 12.523 -4.160 -7.577 1.00 3.12 C ATOM 376 CG ASP A 27 12.091 -2.746 -7.922 1.00 3.46 C ATOM 377 OD1 ASP A 27 12.627 -1.793 -7.325 1.00 3.76 O ATOM 378 OD2 ASP A 27 11.239 -2.577 -8.822 1.00 3.65 O1- ATOM 0 H ASP A 27 13.591 -5.636 -4.969 1.00 2.65 H new ATOM 0 HA ASP A 27 12.642 -3.693 -5.516 1.00 2.62 H new ATOM 0 HB2 ASP A 27 13.587 -4.272 -7.788 1.00 3.12 H new ATOM 0 HB3 ASP A 27 11.995 -4.864 -8.220 1.00 3.12 H new ATOM 383 N LYS A 28 10.509 -4.989 -4.580 1.00 1.95 N ATOM 384 CA LYS A 28 9.155 -5.232 -4.125 1.00 1.76 C ATOM 385 C LYS A 28 8.634 -4.018 -3.387 1.00 1.52 C ATOM 386 O LYS A 28 9.394 -3.285 -2.761 1.00 1.65 O ATOM 387 CB LYS A 28 9.114 -6.434 -3.184 1.00 1.84 C ATOM 388 CG LYS A 28 9.849 -7.657 -3.715 1.00 2.30 C ATOM 389 CD LYS A 28 9.165 -8.229 -4.950 1.00 2.89 C ATOM 390 CE LYS A 28 7.861 -8.931 -4.602 1.00 3.26 C ATOM 391 NZ LYS A 28 8.091 -10.215 -3.886 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.218 -5.083 -3.853 1.00 1.95 H new ATOM 0 HA LYS A 28 8.533 -5.434 -4.997 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.549 -6.148 -2.226 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.074 -6.700 -2.995 1.00 1.84 H new ATOM 0 HG2 LYS A 28 10.876 -7.387 -3.959 1.00 2.30 H new ATOM 0 HG3 LYS A 28 9.896 -8.420 -2.938 1.00 2.30 H new ATOM 0 HD2 LYS A 28 8.967 -7.426 -5.660 1.00 2.89 H new ATOM 0 HD3 LYS A 28 9.836 -8.932 -5.443 1.00 2.89 H new ATOM 0 HE2 LYS A 28 7.251 -8.275 -3.982 1.00 3.26 H new ATOM 0 HE3 LYS A 28 7.297 -9.121 -5.515 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.226 -10.792 -3.921 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 8.871 -10.731 -4.341 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 8.337 -10.020 -2.894 1.00 3.89 H new ATOM 405 N TYR A 29 7.339 -3.825 -3.457 1.00 1.44 N ATOM 406 CA TYR A 29 6.687 -2.691 -2.840 1.00 1.40 C ATOM 407 C TYR A 29 5.269 -3.062 -2.456 1.00 1.23 C ATOM 408 O TYR A 29 4.393 -3.171 -3.312 1.00 1.40 O ATOM 409 CB TYR A 29 6.657 -1.483 -3.791 1.00 1.87 C ATOM 410 CG TYR A 29 8.013 -0.856 -4.046 1.00 2.22 C ATOM 411 CD1 TYR A 29 8.613 -0.033 -3.099 1.00 2.66 C ATOM 412 CD2 TYR A 29 8.693 -1.086 -5.236 1.00 2.79 C ATOM 413 CE1 TYR A 29 9.849 0.540 -3.331 1.00 3.59 C ATOM 414 CE2 TYR A 29 9.928 -0.518 -5.474 1.00 3.55 C ATOM 415 CZ TYR A 29 10.500 0.296 -4.513 1.00 3.95 C ATOM 416 OH TYR A 29 11.728 0.863 -4.764 1.00 4.98 O ATOM 0 H TYR A 29 6.702 -4.454 -3.947 1.00 1.44 H new ATOM 0 HA TYR A 29 7.254 -2.417 -1.950 1.00 1.40 H new ATOM 0 HB2 TYR A 29 6.230 -1.796 -4.744 1.00 1.87 H new ATOM 0 HB3 TYR A 29 5.992 -0.726 -3.377 1.00 1.87 H new ATOM 0 HD1 TYR A 29 8.104 0.162 -2.166 1.00 2.66 H new ATOM 0 HD2 TYR A 29 8.247 -1.720 -5.988 1.00 2.79 H new ATOM 0 HE1 TYR A 29 10.300 1.177 -2.585 1.00 3.59 H new ATOM 0 HE2 TYR A 29 10.444 -0.708 -6.404 1.00 3.55 H new ATOM 0 HH TYR A 29 12.044 0.582 -5.648 1.00 4.98 H new ATOM 426 N ALA A 30 5.053 -3.286 -1.176 1.00 1.14 N ATOM 427 CA ALA A 30 3.713 -3.458 -0.665 1.00 1.14 C ATOM 428 C ALA A 30 3.302 -2.195 0.059 1.00 1.02 C ATOM 429 O ALA A 30 3.784 -1.914 1.157 1.00 1.19 O ATOM 430 CB ALA A 30 3.627 -4.666 0.257 1.00 1.34 C ATOM 0 H ALA A 30 5.789 -3.353 -0.473 1.00 1.14 H new ATOM 0 HA ALA A 30 3.031 -3.640 -1.496 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.607 -4.770 0.626 1.00 1.34 H new ATOM 0 HB2 ALA A 30 3.907 -5.564 -0.293 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.305 -4.530 1.099 1.00 1.34 H new ATOM 436 N CYS A 31 2.454 -1.415 -0.578 1.00 0.92 N ATOM 437 CA CYS A 31 2.011 -0.170 -0.010 1.00 0.90 C ATOM 438 C CYS A 31 0.589 -0.325 0.469 1.00 0.99 C ATOM 439 O CYS A 31 -0.212 -1.019 -0.154 1.00 1.26 O ATOM 440 CB CYS A 31 2.111 0.976 -1.019 1.00 1.07 C ATOM 441 SG CYS A 31 1.474 2.558 -0.379 1.00 1.33 S ATOM 0 H CYS A 31 2.059 -1.627 -1.494 1.00 0.92 H new ATOM 0 HA CYS A 31 2.660 0.080 0.830 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.153 1.104 -1.311 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.558 0.707 -1.919 1.00 1.07 H new ATOM 446 N ASN A 32 0.285 0.285 1.592 1.00 0.95 N ATOM 447 CA ASN A 32 -1.042 0.202 2.140 1.00 1.09 C ATOM 448 C ASN A 32 -1.529 1.575 2.576 1.00 1.04 C ATOM 449 O ASN A 32 -1.075 2.139 3.564 1.00 1.34 O ATOM 450 CB ASN A 32 -1.069 -0.829 3.276 1.00 1.42 C ATOM 451 CG ASN A 32 -0.232 -0.462 4.495 1.00 2.05 C ATOM 452 OD1 ASN A 32 0.968 -0.722 4.534 1.00 2.53 O ATOM 453 ND2 ASN A 32 -0.867 0.096 5.514 1.00 2.56 N ATOM 0 H ASN A 32 0.940 0.842 2.140 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.736 -0.141 1.373 1.00 1.09 H new ATOM 0 HB2 ASN A 32 -2.102 -0.972 3.593 1.00 1.42 H new ATOM 0 HB3 ASN A 32 -0.719 -1.785 2.888 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -0.359 0.325 6.368 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -1.865 0.297 5.445 1.00 2.56 H new ATOM 460 N CYS A 33 -2.420 2.139 1.776 1.00 0.88 N ATOM 461 CA CYS A 33 -3.030 3.411 2.105 1.00 0.89 C ATOM 462 C CYS A 33 -4.246 3.218 2.993 1.00 0.89 C ATOM 463 O CYS A 33 -4.137 3.268 4.213 1.00 1.13 O ATOM 464 CB CYS A 33 -3.398 4.189 0.839 1.00 0.87 C ATOM 465 SG CYS A 33 -1.942 4.876 -0.026 1.00 1.43 S ATOM 0 H CYS A 33 -2.735 1.733 0.895 1.00 0.88 H new ATOM 0 HA CYS A 33 -2.297 3.998 2.659 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -3.940 3.531 0.160 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -4.074 5.002 1.103 1.00 0.87 H new ATOM 470 N VAL A 34 -5.398 2.966 2.406 1.00 0.73 N ATOM 471 CA VAL A 34 -6.604 2.891 3.189 1.00 0.74 C ATOM 472 C VAL A 34 -7.547 1.880 2.575 1.00 0.62 C ATOM 473 O VAL A 34 -7.504 1.644 1.364 1.00 0.58 O ATOM 474 CB VAL A 34 -7.271 4.282 3.269 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.925 4.666 1.949 1.00 1.00 C ATOM 476 CG2 VAL A 34 -8.271 4.345 4.416 1.00 1.02 C ATOM 0 H VAL A 34 -5.520 2.812 1.405 1.00 0.73 H new ATOM 0 HA VAL A 34 -6.359 2.570 4.202 1.00 0.74 H new ATOM 0 HB VAL A 34 -6.485 5.011 3.468 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -8.384 5.650 2.043 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -7.170 4.691 1.163 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.690 3.932 1.695 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.725 5.335 4.449 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -9.047 3.595 4.264 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.758 4.150 5.358 1.00 1.02 H new ATOM 486 N VAL A 35 -8.339 1.233 3.408 1.00 0.62 N ATOM 487 CA VAL A 35 -9.375 0.346 2.922 1.00 0.58 C ATOM 488 C VAL A 35 -10.398 1.144 2.128 1.00 0.56 C ATOM 489 O VAL A 35 -11.330 1.742 2.669 1.00 0.91 O ATOM 490 CB VAL A 35 -10.029 -0.458 4.063 1.00 0.67 C ATOM 491 CG1 VAL A 35 -10.356 0.436 5.251 1.00 1.16 C ATOM 492 CG2 VAL A 35 -11.279 -1.171 3.585 1.00 1.28 C ATOM 0 H VAL A 35 -8.284 1.306 4.424 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.919 -0.390 2.260 1.00 0.58 H new ATOM 0 HB VAL A 35 -9.307 -1.208 4.386 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -10.816 -0.160 6.039 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -9.440 0.890 5.628 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -11.047 1.219 4.938 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -11.718 -1.730 4.412 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -11.999 -0.438 3.220 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -11.020 -1.858 2.780 1.00 1.28 H new ATOM 502 N GLY A 36 -10.159 1.177 0.834 1.00 0.47 N ATOM 503 CA GLY A 36 -10.975 1.955 -0.065 1.00 0.50 C ATOM 504 C GLY A 36 -10.146 2.412 -1.230 1.00 0.53 C ATOM 505 O GLY A 36 -10.666 2.788 -2.281 1.00 0.62 O ATOM 0 H GLY A 36 -9.399 0.669 0.381 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.817 1.358 -0.417 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.391 2.816 0.458 1.00 0.50 H new ATOM 509 N TYR A 37 -8.834 2.371 -1.034 1.00 0.54 N ATOM 510 CA TYR A 37 -7.902 2.590 -2.113 1.00 0.60 C ATOM 511 C TYR A 37 -6.795 1.545 -2.036 1.00 0.57 C ATOM 512 O TYR A 37 -5.908 1.631 -1.182 1.00 0.65 O ATOM 513 CB TYR A 37 -7.265 3.988 -2.037 1.00 0.75 C ATOM 514 CG TYR A 37 -8.223 5.159 -2.141 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.087 5.469 -1.097 1.00 0.83 C ATOM 516 CD2 TYR A 37 -8.291 5.931 -3.292 1.00 0.99 C ATOM 517 CE1 TYR A 37 -9.983 6.520 -1.199 1.00 0.94 C ATOM 518 CE2 TYR A 37 -9.184 6.977 -3.403 1.00 1.13 C ATOM 519 CZ TYR A 37 -9.939 7.346 -2.307 1.00 1.09 C ATOM 520 OH TYR A 37 -10.923 8.307 -2.477 1.00 1.24 O ATOM 0 H TYR A 37 -8.398 2.187 -0.131 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.449 2.511 -3.052 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -6.724 4.069 -1.094 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.528 4.074 -2.836 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -9.059 4.881 -0.192 1.00 0.83 H new ATOM 0 HD2 TYR A 37 -7.631 5.709 -4.118 1.00 0.99 H new ATOM 0 HE1 TYR A 37 -10.710 6.693 -0.419 1.00 0.94 H new ATOM 0 HE2 TYR A 37 -9.292 7.503 -4.340 1.00 1.13 H new ATOM 0 HH TYR A 37 -10.752 8.807 -3.302 1.00 1.24 H new ATOM 530 N ILE A 38 -6.858 0.543 -2.900 1.00 0.54 N ATOM 531 CA ILE A 38 -5.761 -0.395 -3.051 1.00 0.58 C ATOM 532 C ILE A 38 -5.555 -0.773 -4.536 1.00 0.67 C ATOM 533 O ILE A 38 -6.385 -1.385 -5.169 1.00 0.80 O ATOM 534 CB ILE A 38 -5.961 -1.638 -2.136 1.00 0.68 C ATOM 535 CG1 ILE A 38 -4.622 -2.320 -1.857 1.00 0.91 C ATOM 536 CG2 ILE A 38 -6.967 -2.629 -2.701 1.00 1.04 C ATOM 537 CD1 ILE A 38 -4.001 -3.049 -3.037 1.00 1.42 C ATOM 0 H ILE A 38 -7.658 0.360 -3.506 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.842 0.090 -2.723 1.00 0.58 H new ATOM 0 HB ILE A 38 -6.376 -1.276 -1.196 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.917 -1.567 -1.505 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -4.759 -3.032 -1.044 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -7.066 -3.475 -2.021 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -7.935 -2.140 -2.815 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -6.623 -2.983 -3.673 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -3.055 -3.496 -2.731 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -4.679 -3.831 -3.379 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -3.823 -2.343 -3.848 1.00 1.42 H new ATOM 549 N GLY A 39 -4.448 -0.353 -5.109 1.00 0.67 N ATOM 550 CA GLY A 39 -4.195 -0.672 -6.501 1.00 0.81 C ATOM 551 C GLY A 39 -2.752 -0.464 -6.845 1.00 0.74 C ATOM 552 O GLY A 39 -2.320 0.665 -7.062 1.00 0.68 O ATOM 0 H GLY A 39 -3.723 0.197 -4.648 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -4.474 -1.707 -6.697 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -4.819 -0.047 -7.140 1.00 0.81 H new ATOM 556 N GLU A 40 -2.026 -1.571 -6.879 1.00 0.85 N ATOM 557 CA GLU A 40 -0.573 -1.610 -7.020 1.00 0.84 C ATOM 558 C GLU A 40 0.073 -1.015 -5.786 1.00 0.83 C ATOM 559 O GLU A 40 0.969 -1.599 -5.183 1.00 1.04 O ATOM 560 CB GLU A 40 -0.075 -0.900 -8.282 1.00 0.81 C ATOM 561 CG GLU A 40 1.440 -0.967 -8.432 1.00 0.89 C ATOM 562 CD GLU A 40 1.932 -0.419 -9.754 1.00 1.55 C ATOM 563 OE1 GLU A 40 1.374 -0.797 -10.807 1.00 1.93 O ATOM 564 OE2 GLU A 40 2.899 0.370 -9.750 1.00 2.26 O1- ATOM 0 H GLU A 40 -2.443 -2.499 -6.807 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.285 -2.656 -7.123 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.543 -1.351 -9.157 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -0.388 0.144 -8.255 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.904 -0.409 -7.619 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.763 -2.003 -8.332 1.00 0.89 H new ATOM 571 N ARG A 41 -0.418 0.138 -5.419 1.00 0.76 N ATOM 572 CA ARG A 41 0.024 0.837 -4.253 1.00 0.98 C ATOM 573 C ARG A 41 -1.129 1.004 -3.269 1.00 1.11 C ATOM 574 O ARG A 41 -0.995 0.674 -2.099 1.00 1.84 O ATOM 575 CB ARG A 41 0.585 2.194 -4.674 1.00 1.09 C ATOM 576 CG ARG A 41 -0.459 3.097 -5.320 1.00 1.19 C ATOM 577 CD ARG A 41 -0.413 3.067 -6.837 1.00 1.09 C ATOM 578 NE ARG A 41 0.926 3.288 -7.370 1.00 1.27 N ATOM 579 CZ ARG A 41 1.280 2.970 -8.615 1.00 1.66 C ATOM 580 NH1 ARG A 41 0.372 2.489 -9.459 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 2.525 3.157 -9.023 1.00 2.14 N ATOM 0 H ARG A 41 -1.151 0.624 -5.936 1.00 0.76 H new ATOM 0 HA ARG A 41 0.807 0.266 -3.753 1.00 0.98 H new ATOM 0 HB2 ARG A 41 1.000 2.696 -3.800 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.407 2.040 -5.374 1.00 1.09 H new ATOM 0 HG2 ARG A 41 -1.451 2.793 -4.986 1.00 1.19 H new ATOM 0 HG3 ARG A 41 -0.308 4.121 -4.978 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -0.783 2.104 -7.187 1.00 1.09 H new ATOM 0 HD3 ARG A 41 -1.085 3.829 -7.231 1.00 1.09 H new ATOM 0 HE ARG A 41 1.627 3.707 -6.759 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -0.593 2.364 -9.153 1.00 2.28 H new ATOM 0 HH12 ARG A 41 0.641 2.245 -10.412 1.00 2.28 H new ATOM 0 HH21 ARG A 41 3.218 3.546 -8.384 1.00 2.14 H new ATOM 0 HH22 ARG A 41 2.791 2.912 -9.977 1.00 2.14 H new ATOM 595 N CYS A 42 -2.280 1.454 -3.785 1.00 0.80 N ATOM 596 CA CYS A 42 -3.421 1.860 -2.955 1.00 0.87 C ATOM 597 C CYS A 42 -4.297 2.874 -3.695 1.00 0.83 C ATOM 598 O CYS A 42 -4.266 4.058 -3.383 1.00 1.12 O ATOM 599 CB CYS A 42 -2.960 2.493 -1.631 1.00 1.23 C ATOM 600 SG CYS A 42 -1.889 3.956 -1.831 1.00 1.78 S ATOM 0 H CYS A 42 -2.446 1.547 -4.787 1.00 0.80 H new ATOM 0 HA CYS A 42 -3.993 0.957 -2.742 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -3.839 2.777 -1.052 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -2.425 1.742 -1.050 1.00 1.23 H new ATOM 605 N GLN A 43 -5.101 2.440 -4.662 1.00 0.66 N ATOM 606 CA GLN A 43 -5.910 3.409 -5.399 1.00 0.81 C ATOM 607 C GLN A 43 -7.185 2.812 -5.967 1.00 0.77 C ATOM 608 O GLN A 43 -7.913 3.488 -6.688 1.00 0.91 O ATOM 609 CB GLN A 43 -5.081 4.049 -6.513 1.00 1.02 C ATOM 610 CG GLN A 43 -4.383 3.044 -7.414 1.00 1.32 C ATOM 611 CD GLN A 43 -3.527 3.689 -8.490 1.00 1.59 C ATOM 612 OE1 GLN A 43 -3.331 3.118 -9.563 1.00 2.23 O ATOM 613 NE2 GLN A 43 -3.014 4.878 -8.219 1.00 1.80 N ATOM 0 H GLN A 43 -5.210 1.466 -4.946 1.00 0.66 H new ATOM 0 HA GLN A 43 -6.216 4.172 -4.683 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -5.731 4.678 -7.121 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -4.332 4.703 -6.066 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -3.756 2.394 -6.803 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -5.133 2.411 -7.888 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -3.199 5.320 -7.318 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -2.434 5.353 -8.911 1.00 1.80 H new ATOM 622 N TYR A 44 -7.478 1.564 -5.640 1.00 0.69 N ATOM 623 CA TYR A 44 -8.669 0.927 -6.172 1.00 0.80 C ATOM 624 C TYR A 44 -9.300 0.008 -5.163 1.00 0.68 C ATOM 625 O TYR A 44 -8.664 -0.891 -4.650 1.00 0.92 O ATOM 626 CB TYR A 44 -8.335 0.142 -7.441 1.00 1.00 C ATOM 627 CG TYR A 44 -8.007 0.997 -8.647 1.00 1.36 C ATOM 628 CD1 TYR A 44 -8.982 1.774 -9.254 1.00 1.82 C ATOM 629 CD2 TYR A 44 -6.721 1.029 -9.170 1.00 1.88 C ATOM 630 CE1 TYR A 44 -8.687 2.560 -10.348 1.00 2.41 C ATOM 631 CE2 TYR A 44 -6.416 1.814 -10.266 1.00 2.55 C ATOM 632 CZ TYR A 44 -7.405 2.548 -10.871 1.00 2.70 C ATOM 633 OH TYR A 44 -7.109 3.365 -11.937 1.00 3.45 O ATOM 0 H TYR A 44 -6.917 0.981 -5.019 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.382 1.716 -6.411 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.487 -0.512 -7.235 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -9.180 -0.500 -7.687 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -9.989 1.763 -8.864 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -5.947 0.431 -8.713 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -9.450 3.180 -10.794 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -5.405 1.849 -10.644 1.00 2.55 H new ATOM 0 HH TYR A 44 -6.170 3.245 -12.190 1.00 3.45 H new ATOM 643 N ARG A 45 -10.555 0.238 -4.872 1.00 0.61 N ATOM 644 CA ARG A 45 -11.316 -0.701 -4.076 1.00 0.65 C ATOM 645 C ARG A 45 -10.795 -0.799 -2.650 1.00 0.50 C ATOM 646 O ARG A 45 -9.764 -0.229 -2.286 1.00 0.54 O ATOM 647 CB ARG A 45 -11.251 -2.088 -4.720 1.00 0.85 C ATOM 648 CG ARG A 45 -11.861 -2.175 -6.111 1.00 1.09 C ATOM 649 CD ARG A 45 -10.792 -2.195 -7.200 1.00 1.31 C ATOM 650 NE ARG A 45 -11.381 -2.286 -8.541 1.00 2.04 N ATOM 651 CZ ARG A 45 -10.716 -2.066 -9.677 1.00 2.68 C ATOM 652 NH1 ARG A 45 -9.424 -1.785 -9.649 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -11.344 -2.156 -10.842 1.00 3.65 N ATOM 0 H ARG A 45 -11.074 1.064 -5.172 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.343 -0.338 -4.038 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.208 -2.398 -4.776 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -11.761 -2.799 -4.070 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.471 -3.075 -6.184 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.526 -1.326 -6.270 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.185 -1.292 -7.130 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.124 -3.041 -7.038 1.00 1.31 H new ATOM 0 HE ARG A 45 -12.368 -2.535 -8.610 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -8.932 -1.736 -8.757 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -8.920 -1.618 -10.520 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -12.336 -2.393 -10.870 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -10.835 -1.988 -11.710 1.00 3.65 H new ATOM 667 N ASP A 46 -11.491 -1.583 -1.859 1.00 0.47 N ATOM 668 CA ASP A 46 -11.160 -1.748 -0.466 1.00 0.48 C ATOM 669 C ASP A 46 -10.761 -3.185 -0.225 1.00 0.47 C ATOM 670 O ASP A 46 -11.003 -3.754 0.839 1.00 0.53 O ATOM 671 CB ASP A 46 -12.323 -1.303 0.435 1.00 0.61 C ATOM 672 CG ASP A 46 -13.698 -1.652 -0.104 1.00 1.32 C ATOM 673 OD1 ASP A 46 -14.097 -1.075 -1.126 1.00 1.89 O1- ATOM 674 OD2 ASP A 46 -14.373 -2.533 0.475 1.00 2.02 O ATOM 0 H ASP A 46 -12.301 -2.123 -2.164 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.316 -1.108 -0.208 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -12.203 -1.762 1.417 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -12.265 -0.224 0.578 1.00 0.61 H new ATOM 679 N LEU A 47 -10.097 -3.737 -1.241 1.00 0.54 N ATOM 680 CA LEU A 47 -9.672 -5.135 -1.268 1.00 0.65 C ATOM 681 C LEU A 47 -8.818 -5.500 -0.063 1.00 0.71 C ATOM 682 O LEU A 47 -8.763 -6.659 0.324 1.00 0.97 O ATOM 683 CB LEU A 47 -8.889 -5.422 -2.554 1.00 0.78 C ATOM 684 CG LEU A 47 -9.625 -5.127 -3.866 1.00 1.11 C ATOM 685 CD1 LEU A 47 -8.685 -5.281 -5.051 1.00 1.65 C ATOM 686 CD2 LEU A 47 -10.825 -6.045 -4.025 1.00 1.80 C ATOM 0 H LEU A 47 -9.836 -3.218 -2.079 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.574 -5.746 -1.235 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.970 -4.836 -2.536 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -8.597 -6.472 -2.552 1.00 0.78 H new ATOM 0 HG LEU A 47 -9.979 -4.097 -3.834 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -9.225 -5.068 -5.974 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -7.853 -4.585 -4.948 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -8.303 -6.301 -5.082 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -11.334 -5.820 -4.962 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -10.491 -7.082 -4.034 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -11.513 -5.892 -3.193 1.00 1.80 H new ATOM 698 N LYS A 48 -8.176 -4.519 0.553 1.00 0.61 N ATOM 699 CA LYS A 48 -7.263 -4.818 1.640 1.00 0.74 C ATOM 700 C LYS A 48 -8.011 -5.280 2.883 1.00 0.78 C ATOM 701 O LYS A 48 -7.869 -6.422 3.304 1.00 0.96 O ATOM 702 CB LYS A 48 -6.352 -3.634 1.952 1.00 0.76 C ATOM 703 CG LYS A 48 -7.008 -2.271 1.848 1.00 0.70 C ATOM 704 CD LYS A 48 -6.069 -1.182 2.345 1.00 0.89 C ATOM 705 CE LYS A 48 -4.914 -0.896 1.383 1.00 0.88 C ATOM 706 NZ LYS A 48 -3.957 -2.042 1.306 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.268 -3.529 0.324 1.00 0.61 H new ATOM 0 HA LYS A 48 -6.628 -5.641 1.311 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -5.959 -3.754 2.962 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -5.500 -3.662 1.273 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -7.286 -2.074 0.813 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -7.928 -2.259 2.432 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -6.637 -0.265 2.503 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -5.663 -1.476 3.313 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.312 -0.688 0.390 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -4.384 -0.001 1.708 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -3.025 -1.696 1.000 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -3.871 -2.486 2.242 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.308 -2.742 0.622 1.00 1.99 H new ATOM 720 N TRP A 49 -8.805 -4.402 3.469 1.00 0.68 N ATOM 721 CA TRP A 49 -9.468 -4.718 4.722 1.00 0.79 C ATOM 722 C TRP A 49 -10.920 -5.161 4.537 1.00 0.77 C ATOM 723 O TRP A 49 -11.393 -6.050 5.237 1.00 0.93 O ATOM 724 CB TRP A 49 -9.373 -3.520 5.666 1.00 0.87 C ATOM 725 CG TRP A 49 -7.954 -3.081 5.886 1.00 1.56 C ATOM 726 CD1 TRP A 49 -7.436 -1.836 5.670 1.00 2.49 C ATOM 727 CD2 TRP A 49 -6.860 -3.897 6.330 1.00 2.15 C ATOM 728 NE1 TRP A 49 -6.094 -1.825 5.959 1.00 3.08 N ATOM 729 CE2 TRP A 49 -5.718 -3.076 6.368 1.00 2.86 C ATOM 730 CE3 TRP A 49 -6.739 -5.240 6.705 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -4.471 -3.556 6.762 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -5.500 -5.713 7.097 1.00 3.81 C ATOM 733 CH2 TRP A 49 -4.379 -4.872 7.121 1.00 4.04 C ATOM 0 H TRP A 49 -9.006 -3.472 3.102 1.00 0.68 H new ATOM 0 HA TRP A 49 -8.951 -5.572 5.161 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -9.949 -2.690 5.256 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -9.824 -3.778 6.624 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -8.000 -0.983 5.322 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -5.477 -1.016 5.882 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -7.598 -5.895 6.689 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -3.606 -2.910 6.783 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -5.394 -6.747 7.389 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -3.424 -5.271 7.429 1.00 4.04 H new ATOM 744 N TRP A 50 -11.634 -4.535 3.611 1.00 0.65 N ATOM 745 CA TRP A 50 -13.077 -4.739 3.518 1.00 0.74 C ATOM 746 C TRP A 50 -13.461 -5.749 2.439 1.00 0.74 C ATOM 747 O TRP A 50 -14.134 -6.738 2.727 1.00 0.95 O ATOM 748 CB TRP A 50 -13.778 -3.408 3.269 1.00 0.78 C ATOM 749 CG TRP A 50 -15.183 -3.366 3.783 1.00 1.19 C ATOM 750 CD1 TRP A 50 -16.303 -3.848 3.170 1.00 2.04 C ATOM 751 CD2 TRP A 50 -15.614 -2.800 5.024 1.00 1.52 C ATOM 752 NE1 TRP A 50 -17.405 -3.618 3.958 1.00 2.43 N ATOM 753 CE2 TRP A 50 -17.006 -2.975 5.100 1.00 2.06 C ATOM 754 CE3 TRP A 50 -14.955 -2.163 6.079 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -17.753 -2.535 6.188 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -15.698 -1.726 7.161 1.00 2.81 C ATOM 757 CH2 TRP A 50 -17.083 -1.915 7.208 1.00 2.86 C ATOM 0 H TRP A 50 -11.247 -3.890 2.922 1.00 0.65 H new ATOM 0 HA TRP A 50 -13.404 -5.154 4.471 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -13.204 -2.610 3.740 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -13.785 -3.205 2.198 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.321 -4.338 2.208 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -18.363 -3.883 3.730 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -13.886 -2.015 6.050 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -18.823 -2.677 6.226 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -15.201 -1.231 7.982 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -17.636 -1.564 8.067 1.00 2.86 H new ATOM 768 N GLU A 51 -13.029 -5.504 1.201 1.00 0.59 N ATOM 769 CA GLU A 51 -13.468 -6.303 0.060 1.00 0.67 C ATOM 770 C GLU A 51 -13.019 -7.743 0.203 1.00 0.78 C ATOM 771 O GLU A 51 -13.822 -8.672 0.124 1.00 0.93 O ATOM 772 CB GLU A 51 -12.935 -5.722 -1.259 1.00 0.66 C ATOM 773 CG GLU A 51 -13.744 -4.569 -1.809 1.00 0.69 C ATOM 774 CD GLU A 51 -15.210 -4.926 -1.972 1.00 0.89 C ATOM 775 OE1 GLU A 51 -15.946 -4.901 -0.964 1.00 1.35 O1- ATOM 776 OE2 GLU A 51 -15.644 -5.210 -3.104 1.00 1.26 O ATOM 0 H GLU A 51 -12.375 -4.758 0.965 1.00 0.59 H new ATOM 0 HA GLU A 51 -14.557 -6.274 0.040 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -11.909 -5.389 -1.106 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -12.904 -6.516 -2.005 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.652 -3.712 -1.142 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -13.335 -4.268 -2.774 1.00 0.69 H new ATOM 783 N LEU A 52 -11.731 -7.921 0.414 1.00 0.77 N ATOM 784 CA LEU A 52 -11.160 -9.252 0.522 1.00 0.94 C ATOM 785 C LEU A 52 -10.896 -9.600 1.972 1.00 1.07 C ATOM 786 O LEU A 52 -11.081 -10.742 2.395 1.00 1.21 O ATOM 787 CB LEU A 52 -9.861 -9.312 -0.266 1.00 0.99 C ATOM 788 CG LEU A 52 -9.956 -8.820 -1.703 1.00 0.96 C ATOM 789 CD1 LEU A 52 -8.607 -8.947 -2.398 1.00 1.11 C ATOM 790 CD2 LEU A 52 -11.027 -9.585 -2.464 1.00 1.06 C ATOM 0 H LEU A 52 -11.058 -7.161 0.514 1.00 0.77 H new ATOM 0 HA LEU A 52 -11.868 -9.974 0.115 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.110 -8.719 0.256 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -9.506 -10.342 -0.274 1.00 0.99 H new ATOM 0 HG LEU A 52 -10.238 -7.767 -1.688 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -8.692 -8.591 -3.425 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -7.866 -8.349 -1.867 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.296 -9.992 -2.401 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -11.078 -9.217 -3.489 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -10.780 -10.647 -2.471 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -11.992 -9.440 -1.978 1.00 1.06 H new ATOM 802 N ARG A 53 -10.482 -8.588 2.722 1.00 1.07 N ATOM 803 CA ARG A 53 -10.114 -8.742 4.133 1.00 1.33 C ATOM 804 C ARG A 53 -8.953 -9.727 4.290 1.00 1.96 C ATOM 805 O ARG A 53 -7.790 -9.318 4.102 1.00 2.76 O ATOM 806 CB ARG A 53 -11.316 -9.207 4.972 1.00 1.61 C ATOM 807 CG ARG A 53 -11.028 -9.254 6.467 1.00 2.11 C ATOM 808 CD ARG A 53 -12.148 -9.933 7.237 1.00 2.68 C ATOM 809 NE ARG A 53 -11.894 -9.920 8.676 1.00 3.40 N ATOM 810 CZ ARG A 53 -12.059 -10.974 9.475 1.00 4.25 C ATOM 811 NH1 ARG A 53 -12.480 -12.135 8.983 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -11.798 -10.863 10.773 1.00 5.09 N ATOM 813 OXT ARG A 53 -9.207 -10.908 4.607 1.00 2.40 O ATOM 0 H ARG A 53 -10.390 -7.634 2.374 1.00 1.07 H new ATOM 0 HA ARG A 53 -9.796 -7.765 4.498 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -12.156 -8.536 4.792 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -11.622 -10.198 4.637 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -10.093 -9.787 6.640 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -10.891 -8.240 6.843 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -13.092 -9.429 7.029 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -12.254 -10.962 6.895 1.00 2.68 H new ATOM 0 HE ARG A 53 -11.570 -9.049 9.096 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -12.680 -12.224 7.987 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -12.603 -12.936 9.602 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -11.473 -9.974 11.154 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -11.923 -11.667 11.389 1.00 5.09 H new TER 827 ARG A 53