USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 84 ASN : amide:sc= -0.765 X(o=-0.76,f=-1.1) USER MOD Set 1.2: A 86 SER OG : rot 180:sc= 0.00186 USER MOD Set 2.1: A 83 TYR OH : rot 180:sc= -0.011 USER MOD Set 2.2: A 118 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00803) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= -1.16 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -152:sc= -0.363 (180deg=-1.24!) USER MOD Single : A 85 THR OG1 : rot -72:sc= 0.977 USER MOD Single : A 92 THR OG1 : rot 24:sc= -0.259 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -0.69 X(o=-0.69,f=-0.87) USER MOD Single : A 98 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 99 LYS NZ :NH3+ 169:sc= -0.0112 (180deg=-0.138) USER MOD Single : A 100 ASN : amide:sc= -0.437 X(o=-0.44,f=0) USER MOD Single : A 103 ASN : amide:sc= -1.21 K(o=-1.2,f=-3.7!) USER MOD Single : A 105 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ -150:sc= 1.26 (180deg=1.14) USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 119 LYS NZ :NH3+ -155:sc= 0.152 (180deg=-0.00306) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -5.240 -8.346 -2.862 1.00 0.65 N ATOM 116 CA VAL A 57 -4.026 -8.273 -3.652 1.00 0.65 C ATOM 117 C VAL A 57 -3.039 -9.324 -3.184 1.00 0.69 C ATOM 118 O VAL A 57 -2.656 -9.346 -2.014 1.00 0.68 O ATOM 119 CB VAL A 57 -3.360 -6.892 -3.516 1.00 0.57 C ATOM 120 CG1 VAL A 57 -2.285 -6.701 -4.577 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.390 -5.777 -3.575 1.00 0.56 C ATOM 0 HA VAL A 57 -4.299 -8.443 -4.694 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.880 -6.847 -2.538 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.829 -5.718 -4.460 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.522 -7.471 -4.464 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.734 -6.777 -5.567 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.890 -4.814 -3.476 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.915 -5.817 -4.529 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -5.105 -5.899 -2.762 1.00 0.56 H new ATOM 131 N LEU A 58 -2.629 -10.189 -4.092 1.00 0.80 N ATOM 132 CA LEU A 58 -1.680 -11.230 -3.764 1.00 0.86 C ATOM 133 C LEU A 58 -0.263 -10.747 -4.043 1.00 0.85 C ATOM 134 O LEU A 58 0.131 -10.570 -5.196 1.00 0.93 O ATOM 135 CB LEU A 58 -1.980 -12.498 -4.567 1.00 1.02 C ATOM 136 CG LEU A 58 -1.107 -13.704 -4.232 1.00 1.10 C ATOM 137 CD1 LEU A 58 -1.488 -14.257 -2.874 1.00 1.08 C ATOM 138 CD2 LEU A 58 -1.247 -14.775 -5.300 1.00 1.27 C ATOM 0 H LEU A 58 -2.940 -10.189 -5.063 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.769 -11.467 -2.704 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -3.023 -12.770 -4.408 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.867 -12.272 -5.627 1.00 1.02 H new ATOM 0 HG LEU A 58 -0.065 -13.386 -4.202 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.860 -15.118 -2.642 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -1.344 -13.488 -2.115 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -2.534 -14.564 -2.886 1.00 1.08 H new ATOM 0 HD21 LEU A 58 -0.618 -15.628 -5.045 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -2.287 -15.096 -5.359 1.00 1.27 H new ATOM 0 HD23 LEU A 58 -0.937 -14.371 -6.264 1.00 1.27 H new ATOM 150 N TYR A 59 0.496 -10.530 -2.982 1.00 0.81 N ATOM 151 CA TYR A 59 1.861 -10.062 -3.107 1.00 0.83 C ATOM 152 C TYR A 59 2.810 -11.114 -2.530 1.00 0.90 C ATOM 153 O TYR A 59 2.718 -11.480 -1.357 1.00 0.87 O ATOM 154 CB TYR A 59 2.033 -8.692 -2.417 1.00 0.73 C ATOM 155 CG TYR A 59 2.352 -8.761 -0.942 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.399 -9.164 -0.017 1.00 0.63 C ATOM 157 CD2 TYR A 59 3.622 -8.445 -0.484 1.00 0.72 C ATOM 158 CE1 TYR A 59 1.708 -9.250 1.326 1.00 0.66 C ATOM 159 CE2 TYR A 59 3.937 -8.524 0.858 1.00 0.73 C ATOM 160 CZ TYR A 59 2.976 -8.930 1.758 1.00 0.71 C ATOM 161 OH TYR A 59 3.283 -9.015 3.098 1.00 0.79 O ATOM 0 H TYR A 59 0.185 -10.672 -2.021 1.00 0.81 H new ATOM 0 HA TYR A 59 2.105 -9.919 -4.160 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.829 -8.144 -2.921 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.117 -8.117 -2.550 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.403 -9.414 -0.352 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.378 -8.132 -1.189 1.00 0.72 H new ATOM 0 HE1 TYR A 59 0.958 -9.567 2.035 1.00 0.66 H new ATOM 0 HE2 TYR A 59 4.929 -8.269 1.200 1.00 0.73 H new ATOM 0 HH TYR A 59 4.218 -8.756 3.236 1.00 0.79 H new ATOM 171 N GLU A 60 3.661 -11.655 -3.392 1.00 1.03 N ATOM 172 CA GLU A 60 4.686 -12.625 -2.996 1.00 1.14 C ATOM 173 C GLU A 60 4.091 -13.839 -2.285 1.00 1.16 C ATOM 174 O GLU A 60 4.769 -14.522 -1.516 1.00 1.25 O ATOM 175 CB GLU A 60 5.725 -11.956 -2.115 1.00 1.15 C ATOM 176 CG GLU A 60 6.234 -10.666 -2.712 1.00 1.21 C ATOM 177 CD GLU A 60 6.856 -10.856 -4.077 1.00 2.02 C ATOM 178 OE1 GLU A 60 7.959 -11.433 -4.164 1.00 1.94 O ATOM 179 OE2 GLU A 60 6.232 -10.437 -5.076 1.00 3.04 O ATOM 0 H GLU A 60 3.664 -11.436 -4.388 1.00 1.03 H new ATOM 0 HA GLU A 60 5.161 -12.987 -3.908 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.293 -11.755 -1.135 1.00 1.15 H new ATOM 0 HB3 GLU A 60 6.561 -12.638 -1.961 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.410 -9.957 -2.789 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.971 -10.226 -2.040 1.00 1.21 H new ATOM 186 N GLY A 61 2.819 -14.083 -2.534 1.00 1.11 N ATOM 187 CA GLY A 61 2.153 -15.250 -1.978 1.00 1.17 C ATOM 188 C GLY A 61 1.265 -14.931 -0.789 1.00 1.11 C ATOM 189 O GLY A 61 0.670 -15.833 -0.198 1.00 1.23 O ATOM 0 H GLY A 61 2.225 -13.492 -3.116 1.00 1.11 H new ATOM 0 HA2 GLY A 61 1.551 -15.720 -2.756 1.00 1.17 H new ATOM 0 HA3 GLY A 61 2.906 -15.978 -1.675 1.00 1.17 H new ATOM 193 N LYS A 62 1.175 -13.661 -0.427 1.00 0.99 N ATOM 194 CA LYS A 62 0.304 -13.239 0.666 1.00 0.94 C ATOM 195 C LYS A 62 -0.783 -12.325 0.123 1.00 0.86 C ATOM 196 O LYS A 62 -0.568 -11.625 -0.859 1.00 0.80 O ATOM 197 CB LYS A 62 1.102 -12.488 1.729 1.00 0.87 C ATOM 198 CG LYS A 62 0.406 -12.392 3.077 1.00 0.89 C ATOM 199 CD LYS A 62 1.191 -11.524 4.048 1.00 0.91 C ATOM 200 CE LYS A 62 2.594 -12.066 4.284 1.00 1.15 C ATOM 201 NZ LYS A 62 2.579 -13.340 5.050 1.00 1.52 N ATOM 0 H LYS A 62 1.693 -12.903 -0.872 1.00 0.99 H new ATOM 0 HA LYS A 62 -0.142 -14.125 1.117 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.063 -12.984 1.863 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.310 -11.481 1.367 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.593 -11.978 2.943 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.284 -13.391 3.497 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.255 -10.508 3.658 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.659 -11.468 4.997 1.00 0.91 H new ATOM 0 HE2 LYS A 62 3.087 -12.226 3.325 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.182 -11.325 4.825 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.556 -13.647 5.232 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 2.087 -13.195 5.955 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.084 -14.070 4.500 1.00 1.52 H new ATOM 215 N GLU A 63 -1.938 -12.324 0.759 1.00 0.88 N ATOM 216 CA GLU A 63 -3.030 -11.460 0.333 1.00 0.82 C ATOM 217 C GLU A 63 -3.242 -10.311 1.308 1.00 0.70 C ATOM 218 O GLU A 63 -3.247 -10.498 2.524 1.00 0.74 O ATOM 219 CB GLU A 63 -4.339 -12.235 0.177 1.00 0.98 C ATOM 220 CG GLU A 63 -4.418 -13.083 -1.082 1.00 1.11 C ATOM 221 CD GLU A 63 -5.833 -13.540 -1.375 1.00 1.37 C ATOM 222 OE1 GLU A 63 -6.441 -14.202 -0.508 1.00 1.49 O ATOM 223 OE2 GLU A 63 -6.356 -13.219 -2.463 1.00 1.59 O ATOM 0 H GLU A 63 -2.148 -12.907 1.569 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.743 -11.057 -0.638 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -4.471 -12.881 1.045 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -5.168 -11.528 0.177 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -4.040 -12.510 -1.929 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -3.772 -13.954 -0.973 1.00 1.11 H new ATOM 230 N PHE A 64 -3.413 -9.126 0.753 1.00 0.59 N ATOM 231 CA PHE A 64 -3.751 -7.949 1.526 1.00 0.49 C ATOM 232 C PHE A 64 -4.892 -7.212 0.868 1.00 0.47 C ATOM 233 O PHE A 64 -5.221 -7.491 -0.284 1.00 0.54 O ATOM 234 CB PHE A 64 -2.552 -7.017 1.659 1.00 0.39 C ATOM 235 CG PHE A 64 -1.910 -7.081 3.013 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.407 -6.331 4.067 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.813 -7.892 3.234 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.821 -6.393 5.315 1.00 0.63 C ATOM 239 CE2 PHE A 64 -0.218 -7.958 4.480 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.725 -7.208 5.523 1.00 0.64 C ATOM 0 H PHE A 64 -3.321 -8.954 -0.248 1.00 0.59 H new ATOM 0 HA PHE A 64 -4.049 -8.273 2.523 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.813 -7.273 0.900 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.870 -5.993 1.461 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.263 -5.691 3.910 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.415 -8.482 2.422 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -2.219 -5.805 6.129 1.00 0.63 H new ATOM 0 HE2 PHE A 64 0.641 -8.594 4.637 1.00 0.56 H new ATOM 0 HZ PHE A 64 -0.266 -7.259 6.499 1.00 0.64 H new ATOM 250 N ASP A 65 -5.478 -6.269 1.586 1.00 0.42 N ATOM 251 CA ASP A 65 -6.621 -5.519 1.073 1.00 0.42 C ATOM 252 C ASP A 65 -6.244 -4.830 -0.227 1.00 0.39 C ATOM 253 O ASP A 65 -6.758 -5.169 -1.293 1.00 0.45 O ATOM 254 CB ASP A 65 -7.119 -4.481 2.089 1.00 0.43 C ATOM 255 CG ASP A 65 -7.865 -5.095 3.259 1.00 0.66 C ATOM 256 OD1 ASP A 65 -8.017 -6.332 3.297 1.00 1.23 O ATOM 257 OD2 ASP A 65 -8.301 -4.333 4.154 1.00 1.04 O ATOM 0 H ASP A 65 -5.184 -6.002 2.526 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.431 -6.225 0.893 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.267 -3.915 2.467 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.773 -3.772 1.582 1.00 0.43 H new ATOM 262 N TYR A 66 -5.326 -3.880 -0.133 1.00 0.33 N ATOM 263 CA TYR A 66 -4.831 -3.177 -1.304 1.00 0.33 C ATOM 264 C TYR A 66 -3.354 -2.849 -1.156 1.00 0.30 C ATOM 265 O TYR A 66 -2.980 -1.942 -0.417 1.00 0.28 O ATOM 266 CB TYR A 66 -5.639 -1.899 -1.547 1.00 0.36 C ATOM 267 CG TYR A 66 -6.981 -2.167 -2.189 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.089 -2.328 -3.564 1.00 0.61 C ATOM 269 CD2 TYR A 66 -8.133 -2.283 -1.422 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.306 -2.598 -4.158 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.353 -2.550 -2.009 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.433 -2.708 -3.378 1.00 0.74 C ATOM 273 OH TYR A 66 -10.645 -2.987 -3.964 1.00 0.92 O ATOM 0 H TYR A 66 -4.908 -3.578 0.747 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.951 -3.833 -2.166 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.792 -1.385 -0.598 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -5.064 -1.227 -2.184 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.206 -2.241 -4.180 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -8.073 -2.162 -0.350 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -8.372 -2.722 -5.229 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -10.241 -2.635 -1.400 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.339 -3.032 -3.274 1.00 0.92 H new ATOM 283 N VAL A 67 -2.510 -3.612 -1.838 1.00 0.33 N ATOM 284 CA VAL A 67 -1.089 -3.322 -1.850 1.00 0.31 C ATOM 285 C VAL A 67 -0.782 -2.382 -3.006 1.00 0.33 C ATOM 286 O VAL A 67 -1.344 -2.513 -4.097 1.00 0.41 O ATOM 287 CB VAL A 67 -0.202 -4.600 -1.928 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.946 -5.791 -1.341 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.291 -4.894 -3.344 1.00 0.41 C ATOM 0 H VAL A 67 -2.785 -4.428 -2.384 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.842 -2.846 -0.901 1.00 0.31 H new ATOM 0 HB VAL A 67 0.691 -4.413 -1.332 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.316 -6.679 -1.401 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.191 -5.589 -0.298 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.865 -5.959 -1.903 1.00 0.36 H new ATOM 0 HG21 VAL A 67 0.904 -5.795 -3.336 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.564 -5.042 -4.004 1.00 0.41 H new ATOM 0 HG23 VAL A 67 0.886 -4.054 -3.704 1.00 0.41 H new ATOM 299 N PHE A 68 0.077 -1.420 -2.755 1.00 0.28 N ATOM 300 CA PHE A 68 0.453 -0.456 -3.768 1.00 0.30 C ATOM 301 C PHE A 68 1.660 -0.960 -4.539 1.00 0.27 C ATOM 302 O PHE A 68 2.523 -1.623 -3.982 1.00 0.24 O ATOM 303 CB PHE A 68 0.767 0.891 -3.118 1.00 0.30 C ATOM 304 CG PHE A 68 1.191 1.955 -4.092 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.449 2.221 -5.234 1.00 0.41 C ATOM 306 CD2 PHE A 68 2.341 2.682 -3.864 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.852 3.198 -6.128 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.751 3.659 -4.751 1.00 0.44 C ATOM 309 CZ PHE A 68 2.006 3.917 -5.885 1.00 0.48 C ATOM 0 H PHE A 68 0.532 -1.283 -1.852 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.378 -0.326 -4.461 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.115 1.237 -2.579 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.558 0.752 -2.381 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.453 1.659 -5.428 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.929 2.485 -2.980 1.00 0.37 H new ATOM 0 HE1 PHE A 68 0.266 3.397 -7.013 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.653 4.220 -4.558 1.00 0.44 H new ATOM 0 HZ PHE A 68 2.325 4.679 -6.580 1.00 0.48 H new ATOM 319 N SER A 69 1.710 -0.655 -5.817 1.00 0.32 N ATOM 320 CA SER A 69 2.803 -1.095 -6.658 1.00 0.32 C ATOM 321 C SER A 69 3.734 0.078 -6.925 1.00 0.36 C ATOM 322 O SER A 69 3.333 1.074 -7.535 1.00 0.44 O ATOM 323 CB SER A 69 2.246 -1.660 -7.960 1.00 0.42 C ATOM 324 OG SER A 69 1.152 -2.531 -7.706 1.00 1.38 O ATOM 0 H SER A 69 1.002 -0.101 -6.299 1.00 0.32 H new ATOM 0 HA SER A 69 3.370 -1.880 -6.158 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.924 -0.844 -8.607 1.00 0.42 H new ATOM 0 HB3 SER A 69 3.030 -2.199 -8.492 1.00 0.42 H new ATOM 0 HG SER A 69 0.809 -2.881 -8.555 1.00 1.38 H new ATOM 330 N ILE A 70 4.963 -0.033 -6.461 1.00 0.34 N ATOM 331 CA ILE A 70 5.906 1.062 -6.543 1.00 0.43 C ATOM 332 C ILE A 70 7.015 0.757 -7.539 1.00 0.45 C ATOM 333 O ILE A 70 7.790 -0.191 -7.362 1.00 0.43 O ATOM 334 CB ILE A 70 6.520 1.352 -5.154 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.405 1.514 -4.114 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.415 2.586 -5.203 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.852 2.103 -2.792 1.00 0.51 C ATOM 0 H ILE A 70 5.332 -0.876 -6.021 1.00 0.34 H new ATOM 0 HA ILE A 70 5.363 1.942 -6.887 1.00 0.43 H new ATOM 0 HB ILE A 70 7.144 0.508 -4.861 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.625 2.149 -4.534 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.956 0.538 -3.928 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.835 2.770 -4.214 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.223 2.421 -5.916 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.827 3.450 -5.514 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.997 2.180 -2.120 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.609 1.459 -2.344 1.00 0.51 H new ATOM 0 HD13 ILE A 70 6.272 3.095 -2.959 1.00 0.51 H new ATOM 445 N TYR A 79 8.587 -2.737 -5.611 1.00 0.36 N ATOM 446 CA TYR A 79 8.111 -2.504 -4.261 1.00 0.35 C ATOM 447 C TYR A 79 6.596 -2.595 -4.212 1.00 0.32 C ATOM 448 O TYR A 79 5.913 -1.984 -5.024 1.00 0.43 O ATOM 449 CB TYR A 79 8.567 -1.123 -3.787 1.00 0.43 C ATOM 450 CG TYR A 79 10.071 -0.958 -3.762 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.877 -1.869 -3.093 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.684 0.103 -4.413 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.250 -1.725 -3.071 1.00 0.80 C ATOM 454 CE2 TYR A 79 12.057 0.253 -4.395 1.00 0.89 C ATOM 455 CZ TYR A 79 12.835 -0.664 -3.722 1.00 0.83 C ATOM 456 OH TYR A 79 14.205 -0.514 -3.701 1.00 1.00 O ATOM 0 HA TYR A 79 8.526 -3.267 -3.603 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.137 -0.364 -4.440 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.173 -0.943 -2.787 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.422 -2.704 -2.581 1.00 0.69 H new ATOM 0 HD2 TYR A 79 10.078 0.823 -4.942 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.862 -2.443 -2.545 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.519 1.085 -4.906 1.00 0.89 H new ATOM 0 HH TYR A 79 14.454 0.286 -4.210 1.00 1.00 H new ATOM 466 N LYS A 80 6.068 -3.377 -3.287 1.00 0.23 N ATOM 467 CA LYS A 80 4.626 -3.428 -3.092 1.00 0.21 C ATOM 468 C LYS A 80 4.296 -3.018 -1.671 1.00 0.19 C ATOM 469 O LYS A 80 4.959 -3.446 -0.732 1.00 0.20 O ATOM 470 CB LYS A 80 4.052 -4.826 -3.364 1.00 0.25 C ATOM 471 CG LYS A 80 4.450 -5.415 -4.706 1.00 0.29 C ATOM 472 CD LYS A 80 4.071 -4.514 -5.874 1.00 0.30 C ATOM 473 CE LYS A 80 2.681 -4.817 -6.405 1.00 0.48 C ATOM 474 NZ LYS A 80 2.511 -6.259 -6.735 1.00 0.80 N ATOM 0 H LYS A 80 6.607 -3.980 -2.665 1.00 0.23 H new ATOM 0 HA LYS A 80 4.172 -2.740 -3.805 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.379 -5.501 -2.573 1.00 0.25 H new ATOM 0 HB3 LYS A 80 2.964 -4.776 -3.310 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.526 -5.587 -4.719 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.970 -6.386 -4.830 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.118 -3.472 -5.557 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.799 -4.636 -6.676 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.938 -4.525 -5.663 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.495 -4.217 -7.296 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.803 -6.361 -7.490 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 3.419 -6.651 -7.057 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.192 -6.773 -5.889 1.00 0.80 H new ATOM 488 N LEU A 81 3.272 -2.200 -1.515 1.00 0.20 N ATOM 489 CA LEU A 81 2.886 -1.712 -0.201 1.00 0.18 C ATOM 490 C LEU A 81 1.533 -2.290 0.198 1.00 0.19 C ATOM 491 O LEU A 81 0.497 -1.679 -0.056 1.00 0.20 O ATOM 492 CB LEU A 81 2.786 -0.188 -0.224 1.00 0.19 C ATOM 493 CG LEU A 81 3.076 0.540 1.091 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.153 1.725 1.231 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.931 -0.380 2.294 1.00 0.20 C ATOM 0 H LEU A 81 2.691 -1.859 -2.281 1.00 0.20 H new ATOM 0 HA LEU A 81 3.641 -2.023 0.521 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.476 0.187 -0.980 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.781 0.082 -0.548 1.00 0.19 H new ATOM 0 HG LEU A 81 4.111 0.880 1.063 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.362 2.241 2.168 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.310 2.409 0.397 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.118 1.382 1.229 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.146 0.177 3.206 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.913 -0.766 2.336 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.631 -1.211 2.203 1.00 0.20 H new ATOM 507 N PRO A 82 1.528 -3.468 0.822 1.00 0.22 N ATOM 508 CA PRO A 82 0.306 -4.099 1.317 1.00 0.23 C ATOM 509 C PRO A 82 -0.384 -3.281 2.397 1.00 0.20 C ATOM 510 O PRO A 82 0.116 -3.163 3.518 1.00 0.19 O ATOM 511 CB PRO A 82 0.799 -5.419 1.897 1.00 0.28 C ATOM 512 CG PRO A 82 2.100 -5.660 1.236 1.00 0.31 C ATOM 513 CD PRO A 82 2.706 -4.305 1.058 1.00 0.27 C ATOM 0 HA PRO A 82 -0.436 -4.208 0.526 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.911 -5.358 2.980 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.096 -6.227 1.694 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.738 -6.300 1.845 1.00 0.31 H new ATOM 0 HG3 PRO A 82 1.968 -6.161 0.277 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.261 -3.988 1.941 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.400 -4.277 0.218 1.00 0.27 H new ATOM 521 N TYR A 83 -1.536 -2.734 2.057 1.00 0.22 N ATOM 522 CA TYR A 83 -2.331 -1.972 2.993 1.00 0.21 C ATOM 523 C TYR A 83 -3.627 -2.697 3.312 1.00 0.21 C ATOM 524 O TYR A 83 -4.410 -3.006 2.415 1.00 0.22 O ATOM 525 CB TYR A 83 -2.642 -0.585 2.419 1.00 0.27 C ATOM 526 CG TYR A 83 -3.707 0.166 3.186 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.541 0.458 4.529 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.877 0.582 2.562 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.512 1.146 5.236 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.853 1.268 3.258 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.668 1.550 4.596 1.00 0.86 C ATOM 532 OH TYR A 83 -6.641 2.235 5.293 1.00 1.10 O ATOM 0 H TYR A 83 -1.944 -2.807 1.125 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.758 -1.859 3.913 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.727 0.008 2.410 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -2.962 -0.694 1.383 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -2.639 0.144 5.033 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.026 0.365 1.515 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.367 1.366 6.283 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.757 1.582 2.757 1.00 0.82 H new ATOM 0 HH TYR A 83 -7.387 2.444 4.693 1.00 1.10 H new ATOM 542 N ASN A 84 -3.834 -2.993 4.583 1.00 0.27 N ATOM 543 CA ASN A 84 -5.109 -3.465 5.048 1.00 0.31 C ATOM 544 C ASN A 84 -5.885 -2.272 5.579 1.00 0.32 C ATOM 545 O ASN A 84 -5.350 -1.464 6.332 1.00 0.39 O ATOM 546 CB ASN A 84 -4.923 -4.544 6.117 1.00 0.44 C ATOM 547 CG ASN A 84 -4.218 -4.048 7.367 1.00 1.14 C ATOM 548 OD1 ASN A 84 -2.993 -3.933 7.396 1.00 1.98 O ATOM 549 ND2 ASN A 84 -4.980 -3.807 8.426 1.00 2.00 N ATOM 0 H ASN A 84 -3.124 -2.911 5.310 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.669 -3.925 4.233 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.900 -4.941 6.394 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -4.353 -5.370 5.692 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -4.554 -3.515 9.305 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -5.992 -3.914 8.361 1.00 2.00 H new ATOM 556 N THR A 85 -7.135 -2.168 5.179 1.00 0.32 N ATOM 557 CA THR A 85 -7.931 -0.963 5.394 1.00 0.34 C ATOM 558 C THR A 85 -8.165 -0.654 6.875 1.00 0.35 C ATOM 559 O THR A 85 -8.725 0.384 7.224 1.00 0.40 O ATOM 560 CB THR A 85 -9.273 -1.074 4.654 1.00 0.37 C ATOM 561 OG1 THR A 85 -9.932 -2.293 5.023 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.038 -1.059 3.156 1.00 0.41 C ATOM 0 H THR A 85 -7.635 -2.914 4.694 1.00 0.32 H new ATOM 0 HA THR A 85 -7.355 -0.131 4.989 1.00 0.34 H new ATOM 0 HB THR A 85 -9.901 -0.226 4.929 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.469 -3.053 4.612 1.00 0.38 H new ATOM 0 HG21 THR A 85 -9.993 -1.138 2.637 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.548 -0.127 2.874 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.404 -1.901 2.879 1.00 0.41 H new ATOM 570 N SER A 86 -7.734 -1.562 7.731 1.00 0.33 N ATOM 571 CA SER A 86 -7.915 -1.423 9.167 1.00 0.37 C ATOM 572 C SER A 86 -6.696 -0.765 9.829 1.00 0.31 C ATOM 573 O SER A 86 -6.694 -0.527 11.037 1.00 0.33 O ATOM 574 CB SER A 86 -8.143 -2.809 9.767 1.00 0.49 C ATOM 575 OG SER A 86 -8.636 -3.707 8.783 1.00 1.30 O ATOM 0 H SER A 86 -7.249 -2.415 7.453 1.00 0.33 H new ATOM 0 HA SER A 86 -8.776 -0.780 9.350 1.00 0.37 H new ATOM 0 HB2 SER A 86 -7.209 -3.190 10.179 1.00 0.49 H new ATOM 0 HB3 SER A 86 -8.852 -2.741 10.592 1.00 0.49 H new ATOM 0 HG SER A 86 -8.774 -4.590 9.186 1.00 1.30 H new ATOM 581 N ASP A 87 -5.665 -0.471 9.040 1.00 0.29 N ATOM 582 CA ASP A 87 -4.399 0.044 9.579 1.00 0.28 C ATOM 583 C ASP A 87 -4.194 1.510 9.182 1.00 0.20 C ATOM 584 O ASP A 87 -4.783 1.982 8.211 1.00 0.22 O ATOM 585 CB ASP A 87 -3.234 -0.809 9.077 1.00 0.38 C ATOM 586 CG ASP A 87 -2.026 -0.747 9.993 1.00 0.93 C ATOM 587 OD1 ASP A 87 -1.187 0.160 9.806 1.00 1.55 O ATOM 588 OD2 ASP A 87 -1.909 -1.588 10.904 1.00 1.37 O ATOM 0 H ASP A 87 -5.677 -0.579 8.026 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.438 -0.011 10.667 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -3.561 -1.845 8.983 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -2.947 -0.474 8.080 1.00 0.38 H new ATOM 593 N ASP A 88 -3.389 2.235 9.955 1.00 0.19 N ATOM 594 CA ASP A 88 -3.130 3.651 9.688 1.00 0.14 C ATOM 595 C ASP A 88 -2.055 3.817 8.623 1.00 0.12 C ATOM 596 O ASP A 88 -1.102 3.042 8.586 1.00 0.15 O ATOM 597 CB ASP A 88 -2.672 4.388 10.949 1.00 0.18 C ATOM 598 CG ASP A 88 -3.705 4.383 12.058 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.586 5.269 12.065 1.00 0.41 O ATOM 600 OD2 ASP A 88 -3.629 3.506 12.941 1.00 0.39 O ATOM 0 H ASP A 88 -2.903 1.866 10.773 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.070 4.079 9.340 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -1.754 3.929 11.316 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.432 5.419 10.691 1.00 0.18 H new ATOM 605 N PRO A 89 -2.172 4.835 7.759 1.00 0.11 N ATOM 606 CA PRO A 89 -1.243 5.045 6.642 1.00 0.11 C ATOM 607 C PRO A 89 0.212 5.067 7.076 1.00 0.10 C ATOM 608 O PRO A 89 1.016 4.252 6.619 1.00 0.11 O ATOM 609 CB PRO A 89 -1.637 6.416 6.080 1.00 0.13 C ATOM 610 CG PRO A 89 -2.565 7.010 7.084 1.00 0.15 C ATOM 611 CD PRO A 89 -3.218 5.861 7.785 1.00 0.13 C ATOM 0 HA PRO A 89 -1.316 4.232 5.920 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.760 7.047 5.936 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.122 6.317 5.109 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.023 7.639 7.790 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.308 7.643 6.599 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.507 6.119 8.804 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.121 5.532 7.271 1.00 0.13 H new ATOM 619 N TRP A 90 0.539 5.994 7.967 1.00 0.12 N ATOM 620 CA TRP A 90 1.912 6.177 8.407 1.00 0.14 C ATOM 621 C TRP A 90 2.440 4.918 9.080 1.00 0.13 C ATOM 622 O TRP A 90 3.638 4.692 9.108 1.00 0.14 O ATOM 623 CB TRP A 90 2.039 7.390 9.338 1.00 0.19 C ATOM 624 CG TRP A 90 1.158 7.329 10.549 1.00 0.95 C ATOM 625 CD1 TRP A 90 1.459 6.766 11.756 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.164 7.859 10.674 1.00 1.69 C ATOM 627 NE1 TRP A 90 0.401 6.906 12.619 1.00 2.31 N ATOM 628 CE2 TRP A 90 -0.606 7.576 11.979 1.00 2.19 C ATOM 629 CE3 TRP A 90 -1.019 8.546 9.806 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -1.865 7.956 12.435 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -2.268 8.921 10.261 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.681 8.625 11.564 1.00 3.56 C ATOM 0 H TRP A 90 -0.131 6.631 8.399 1.00 0.12 H new ATOM 0 HA TRP A 90 2.521 6.369 7.524 1.00 0.14 H new ATOM 0 HB2 TRP A 90 3.076 7.479 9.661 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.802 8.293 8.775 1.00 0.19 H new ATOM 0 HD1 TRP A 90 2.394 6.281 11.997 1.00 1.84 H new ATOM 0 HE1 TRP A 90 0.370 6.566 13.580 1.00 2.31 H new ATOM 0 HE3 TRP A 90 -0.708 8.779 8.798 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.187 7.731 13.441 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -2.937 9.452 9.600 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -3.664 8.931 11.889 1.00 3.56 H new ATOM 643 N LEU A 91 1.544 4.103 9.620 1.00 0.13 N ATOM 644 CA LEU A 91 1.943 2.839 10.222 1.00 0.15 C ATOM 645 C LEU A 91 2.199 1.789 9.146 1.00 0.15 C ATOM 646 O LEU A 91 3.288 1.233 9.064 1.00 0.18 O ATOM 647 CB LEU A 91 0.877 2.341 11.196 1.00 0.17 C ATOM 648 CG LEU A 91 0.630 3.235 12.409 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.404 2.610 13.333 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.932 3.480 13.151 1.00 0.33 C ATOM 0 H LEU A 91 0.542 4.293 9.654 1.00 0.13 H new ATOM 0 HA LEU A 91 2.867 3.007 10.775 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.061 2.226 10.654 1.00 0.17 H new ATOM 0 HB3 LEU A 91 1.165 1.351 11.548 1.00 0.17 H new ATOM 0 HG LEU A 91 0.241 4.193 12.063 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.566 3.262 14.191 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.342 2.480 12.794 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.045 1.640 13.677 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.744 4.119 14.014 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.344 2.528 13.487 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.643 3.969 12.486 1.00 0.33 H new ATOM 662 N THR A 92 1.194 1.549 8.309 1.00 0.14 N ATOM 663 CA THR A 92 1.297 0.576 7.222 1.00 0.16 C ATOM 664 C THR A 92 2.499 0.864 6.330 1.00 0.14 C ATOM 665 O THR A 92 3.271 -0.038 5.989 1.00 0.15 O ATOM 666 CB THR A 92 0.024 0.595 6.354 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.122 0.266 7.141 1.00 0.25 O ATOM 668 CG2 THR A 92 0.138 -0.372 5.187 1.00 0.20 C ATOM 0 H THR A 92 0.290 2.019 8.363 1.00 0.14 H new ATOM 0 HA THR A 92 1.419 -0.405 7.681 1.00 0.16 H new ATOM 0 HB THR A 92 -0.090 1.604 5.957 1.00 0.17 H new ATOM 0 HG1 THR A 92 -0.939 0.464 8.083 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.776 -0.335 4.594 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.987 -0.091 4.564 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.284 -1.384 5.566 1.00 0.20 H new ATOM 676 N ALA A 93 2.662 2.126 5.975 1.00 0.12 N ATOM 677 CA ALA A 93 3.735 2.544 5.103 1.00 0.12 C ATOM 678 C ALA A 93 5.075 2.389 5.800 1.00 0.11 C ATOM 679 O ALA A 93 6.060 1.985 5.188 1.00 0.11 O ATOM 680 CB ALA A 93 3.507 3.980 4.691 1.00 0.12 C ATOM 0 H ALA A 93 2.054 2.885 6.284 1.00 0.12 H new ATOM 0 HA ALA A 93 3.748 1.915 4.213 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.314 4.302 4.032 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.555 4.061 4.166 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.487 4.614 5.577 1.00 0.12 H new ATOM 686 N TYR A 94 5.093 2.701 7.089 1.00 0.11 N ATOM 687 CA TYR A 94 6.292 2.575 7.896 1.00 0.12 C ATOM 688 C TYR A 94 6.684 1.105 7.988 1.00 0.15 C ATOM 689 O TYR A 94 7.861 0.757 7.901 1.00 0.15 O ATOM 690 CB TYR A 94 6.031 3.133 9.290 1.00 0.15 C ATOM 691 CG TYR A 94 7.279 3.507 10.050 1.00 0.19 C ATOM 692 CD1 TYR A 94 8.067 2.531 10.631 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.657 4.834 10.199 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.203 2.859 11.343 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.794 5.175 10.907 1.00 0.26 C ATOM 696 CZ TYR A 94 9.564 4.181 11.478 1.00 0.30 C ATOM 697 OH TYR A 94 10.690 4.515 12.192 1.00 0.36 O ATOM 0 H TYR A 94 4.280 3.046 7.599 1.00 0.11 H new ATOM 0 HA TYR A 94 7.105 3.137 7.436 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.394 4.013 9.203 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.476 2.394 9.867 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.789 1.493 10.526 1.00 0.23 H new ATOM 0 HD2 TYR A 94 7.054 5.612 9.755 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.805 2.083 11.792 1.00 0.28 H new ATOM 0 HE2 TYR A 94 9.078 6.212 11.013 1.00 0.26 H new ATOM 0 HH TYR A 94 10.802 5.489 12.189 1.00 0.36 H new ATOM 707 N ASN A 95 5.671 0.253 8.159 1.00 0.17 N ATOM 708 CA ASN A 95 5.861 -1.194 8.219 1.00 0.21 C ATOM 709 C ASN A 95 6.608 -1.683 6.991 1.00 0.20 C ATOM 710 O ASN A 95 7.612 -2.375 7.109 1.00 0.22 O ATOM 711 CB ASN A 95 4.517 -1.924 8.317 1.00 0.27 C ATOM 712 CG ASN A 95 3.792 -1.675 9.625 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.410 -1.437 10.663 1.00 1.64 O ATOM 714 ND2 ASN A 95 2.472 -1.740 9.583 1.00 1.91 N ATOM 0 H ASN A 95 4.700 0.547 8.259 1.00 0.17 H new ATOM 0 HA ASN A 95 6.446 -1.412 9.112 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.880 -1.609 7.491 1.00 0.27 H new ATOM 0 HB3 ASN A 95 4.684 -2.995 8.201 1.00 0.27 H new ATOM 0 HD21 ASN A 95 1.927 -1.590 10.432 1.00 1.91 H new ATOM 0 HD22 ASN A 95 1.999 -1.940 8.702 1.00 1.91 H new ATOM 721 N PHE A 96 6.113 -1.315 5.815 1.00 0.18 N ATOM 722 CA PHE A 96 6.765 -1.687 4.567 1.00 0.18 C ATOM 723 C PHE A 96 8.120 -1.007 4.433 1.00 0.15 C ATOM 724 O PHE A 96 9.088 -1.618 3.972 1.00 0.17 O ATOM 725 CB PHE A 96 5.877 -1.341 3.368 1.00 0.18 C ATOM 726 CG PHE A 96 6.584 -1.462 2.046 1.00 0.20 C ATOM 727 CD1 PHE A 96 7.026 -2.696 1.597 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.814 -0.344 1.260 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.684 -2.815 0.387 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.470 -0.457 0.048 1.00 0.25 C ATOM 731 CZ PHE A 96 7.906 -1.694 -0.388 1.00 0.29 C ATOM 0 H PHE A 96 5.264 -0.761 5.700 1.00 0.18 H new ATOM 0 HA PHE A 96 6.924 -2.765 4.583 1.00 0.18 H new ATOM 0 HB2 PHE A 96 5.007 -1.998 3.368 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.507 -0.322 3.482 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.854 -3.576 2.200 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.478 0.625 1.597 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.024 -3.783 0.049 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.642 0.421 -0.558 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.420 -1.784 -1.334 1.00 0.29 H new ATOM 741 N LEU A 97 8.188 0.245 4.852 1.00 0.12 N ATOM 742 CA LEU A 97 9.409 1.020 4.731 1.00 0.12 C ATOM 743 C LEU A 97 10.548 0.370 5.504 1.00 0.14 C ATOM 744 O LEU A 97 11.624 0.160 4.962 1.00 0.20 O ATOM 745 CB LEU A 97 9.188 2.449 5.212 1.00 0.10 C ATOM 746 CG LEU A 97 9.751 3.517 4.286 1.00 0.10 C ATOM 747 CD1 LEU A 97 9.040 3.454 2.948 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.598 4.892 4.901 1.00 0.10 C ATOM 0 H LEU A 97 7.410 0.747 5.280 1.00 0.12 H new ATOM 0 HA LEU A 97 9.686 1.047 3.677 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.118 2.617 5.333 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.642 2.563 6.196 1.00 0.10 H new ATOM 0 HG LEU A 97 10.814 3.331 4.136 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.444 4.219 2.285 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.191 2.471 2.502 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.974 3.626 3.094 1.00 0.13 H new ATOM 0 HD21 LEU A 97 10.007 5.641 4.223 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.542 5.097 5.075 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.135 4.929 5.849 1.00 0.10 H new ATOM 760 N GLN A 98 10.312 0.034 6.763 1.00 0.19 N ATOM 761 CA GLN A 98 11.337 -0.623 7.564 1.00 0.26 C ATOM 762 C GLN A 98 11.530 -2.068 7.103 1.00 0.27 C ATOM 763 O GLN A 98 12.638 -2.600 7.150 1.00 0.33 O ATOM 764 CB GLN A 98 10.986 -0.578 9.053 1.00 0.34 C ATOM 765 CG GLN A 98 9.708 -1.317 9.398 1.00 1.08 C ATOM 766 CD GLN A 98 9.410 -1.329 10.882 1.00 1.95 C ATOM 767 OE1 GLN A 98 9.763 -0.405 11.616 1.00 2.43 O ATOM 768 NE2 GLN A 98 8.762 -2.387 11.335 1.00 2.80 N ATOM 0 H GLN A 98 9.431 0.202 7.249 1.00 0.19 H new ATOM 0 HA GLN A 98 12.273 -0.083 7.423 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.809 -1.006 9.625 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.889 0.462 9.364 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.874 -0.854 8.870 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.781 -2.344 9.040 1.00 1.08 H new ATOM 0 HE21 GLN A 98 8.488 -3.131 10.693 1.00 2.80 H new ATOM 0 HE22 GLN A 98 8.536 -2.460 12.327 1.00 2.80 H new ATOM 777 N LYS A 99 10.449 -2.681 6.629 1.00 0.27 N ATOM 778 CA LYS A 99 10.470 -4.067 6.161 1.00 0.31 C ATOM 779 C LYS A 99 11.469 -4.252 5.024 1.00 0.30 C ATOM 780 O LYS A 99 12.238 -5.214 5.009 1.00 0.35 O ATOM 781 CB LYS A 99 9.073 -4.468 5.683 1.00 0.34 C ATOM 782 CG LYS A 99 8.983 -5.858 5.083 1.00 0.42 C ATOM 783 CD LYS A 99 8.272 -5.820 3.741 1.00 0.47 C ATOM 784 CE LYS A 99 8.093 -7.211 3.149 1.00 0.79 C ATOM 785 NZ LYS A 99 7.191 -8.063 3.970 1.00 1.30 N ATOM 0 H LYS A 99 9.535 -2.234 6.558 1.00 0.27 H new ATOM 0 HA LYS A 99 10.777 -4.702 6.992 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.384 -4.405 6.525 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.736 -3.744 4.941 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.984 -6.271 4.958 1.00 0.42 H new ATOM 0 HG3 LYS A 99 8.448 -6.520 5.765 1.00 0.42 H new ATOM 0 HD2 LYS A 99 7.296 -5.349 3.861 1.00 0.47 H new ATOM 0 HD3 LYS A 99 8.841 -5.201 3.047 1.00 0.47 H new ATOM 0 HE2 LYS A 99 7.689 -7.125 2.140 1.00 0.79 H new ATOM 0 HE3 LYS A 99 9.066 -7.694 3.062 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 6.951 -8.925 3.440 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 7.670 -8.323 4.856 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 6.321 -7.537 4.188 1.00 1.30 H new ATOM 799 N ASN A 100 11.465 -3.318 4.084 1.00 0.26 N ATOM 800 CA ASN A 100 12.346 -3.408 2.928 1.00 0.29 C ATOM 801 C ASN A 100 13.582 -2.542 3.142 1.00 0.28 C ATOM 802 O ASN A 100 14.479 -2.493 2.301 1.00 0.36 O ATOM 803 CB ASN A 100 11.622 -2.964 1.654 1.00 0.33 C ATOM 804 CG ASN A 100 12.150 -3.663 0.411 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.637 -4.704 0.009 1.00 1.13 O ATOM 806 ND2 ASN A 100 13.187 -3.104 -0.194 1.00 1.10 N ATOM 0 H ASN A 100 10.865 -2.493 4.098 1.00 0.26 H new ATOM 0 HA ASN A 100 12.648 -4.449 2.812 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.556 -3.167 1.756 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.731 -1.886 1.535 1.00 0.33 H new ATOM 0 HD21 ASN A 100 13.588 -3.539 -1.025 1.00 1.10 H new ATOM 0 HD22 ASN A 100 13.585 -2.239 0.171 1.00 1.10 H new ATOM 813 N ASP A 101 13.604 -1.872 4.292 1.00 0.25 N ATOM 814 CA ASP A 101 14.643 -0.902 4.639 1.00 0.27 C ATOM 815 C ASP A 101 14.712 0.214 3.600 1.00 0.24 C ATOM 816 O ASP A 101 15.702 0.371 2.884 1.00 0.28 O ATOM 817 CB ASP A 101 16.007 -1.571 4.806 1.00 0.38 C ATOM 818 CG ASP A 101 17.045 -0.607 5.348 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.850 -0.075 6.459 1.00 1.17 O ATOM 820 OD2 ASP A 101 18.064 -0.378 4.659 1.00 2.01 O ATOM 0 H ASP A 101 12.895 -1.987 5.016 1.00 0.25 H new ATOM 0 HA ASP A 101 14.373 -0.463 5.599 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.914 -2.422 5.481 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.341 -1.961 3.844 1.00 0.38 H new ATOM 825 N LEU A 102 13.634 0.975 3.512 1.00 0.20 N ATOM 826 CA LEU A 102 13.565 2.116 2.621 1.00 0.20 C ATOM 827 C LEU A 102 13.851 3.388 3.398 1.00 0.19 C ATOM 828 O LEU A 102 14.006 3.369 4.622 1.00 0.22 O ATOM 829 CB LEU A 102 12.177 2.230 1.967 1.00 0.19 C ATOM 830 CG LEU A 102 11.766 1.122 0.987 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.942 0.246 0.598 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.633 0.297 1.570 1.00 0.23 C ATOM 0 H LEU A 102 12.785 0.818 4.056 1.00 0.20 H new ATOM 0 HA LEU A 102 14.309 1.976 1.837 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.432 2.270 2.762 1.00 0.19 H new ATOM 0 HB3 LEU A 102 12.131 3.182 1.438 1.00 0.19 H new ATOM 0 HG LEU A 102 11.412 1.598 0.073 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.608 -0.525 -0.096 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.708 0.857 0.121 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.356 -0.224 1.490 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.352 -0.485 0.864 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.958 -0.158 2.505 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.774 0.941 1.759 1.00 0.23 H new ATOM 844 N ASN A 103 13.914 4.493 2.681 1.00 0.20 N ATOM 845 CA ASN A 103 14.173 5.790 3.285 1.00 0.21 C ATOM 846 C ASN A 103 12.861 6.391 3.783 1.00 0.18 C ATOM 847 O ASN A 103 11.844 6.324 3.094 1.00 0.16 O ATOM 848 CB ASN A 103 14.811 6.714 2.246 1.00 0.26 C ATOM 849 CG ASN A 103 15.642 7.829 2.860 1.00 0.35 C ATOM 850 OD1 ASN A 103 16.241 7.666 3.922 1.00 0.87 O ATOM 851 ND2 ASN A 103 15.705 8.963 2.182 1.00 0.88 N ATOM 0 H ASN A 103 13.788 4.520 1.669 1.00 0.20 H new ATOM 0 HA ASN A 103 14.854 5.674 4.128 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.443 6.122 1.584 1.00 0.26 H new ATOM 0 HB3 ASN A 103 14.026 7.153 1.630 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.264 9.739 2.537 1.00 0.88 H new ATOM 0 HD22 ASN A 103 15.194 9.062 1.304 1.00 0.88 H new ATOM 858 N PRO A 104 12.870 6.979 4.997 1.00 0.21 N ATOM 859 CA PRO A 104 11.674 7.570 5.630 1.00 0.21 C ATOM 860 C PRO A 104 11.011 8.639 4.764 1.00 0.22 C ATOM 861 O PRO A 104 9.863 9.019 4.995 1.00 0.23 O ATOM 862 CB PRO A 104 12.219 8.182 6.924 1.00 0.28 C ATOM 863 CG PRO A 104 13.464 7.418 7.206 1.00 0.32 C ATOM 864 CD PRO A 104 14.054 7.104 5.863 1.00 0.28 C ATOM 0 HA PRO A 104 10.895 6.825 5.791 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.425 9.245 6.803 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.502 8.087 7.740 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.156 8.004 7.811 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.247 6.506 7.762 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.721 7.895 5.521 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.636 6.183 5.884 1.00 0.28 H new ATOM 872 N MET A 105 11.748 9.108 3.768 1.00 0.24 N ATOM 873 CA MET A 105 11.245 10.061 2.787 1.00 0.29 C ATOM 874 C MET A 105 10.076 9.470 2.000 1.00 0.26 C ATOM 875 O MET A 105 9.214 10.193 1.504 1.00 0.34 O ATOM 876 CB MET A 105 12.377 10.433 1.831 1.00 0.35 C ATOM 877 CG MET A 105 11.981 11.412 0.742 1.00 0.44 C ATOM 878 SD MET A 105 13.301 11.687 -0.454 1.00 0.92 S ATOM 879 CE MET A 105 12.465 12.739 -1.636 1.00 2.08 C ATOM 0 H MET A 105 12.719 8.836 3.616 1.00 0.24 H new ATOM 0 HA MET A 105 10.887 10.949 3.308 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.197 10.862 2.407 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.756 9.524 1.365 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.099 11.037 0.224 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.703 12.363 1.197 1.00 0.44 H new ATOM 0 HE1 MET A 105 13.152 12.998 -2.442 1.00 2.08 H new ATOM 0 HE2 MET A 105 11.605 12.211 -2.048 1.00 2.08 H new ATOM 0 HE3 MET A 105 12.129 13.649 -1.139 1.00 2.08 H new ATOM 889 N PHE A 106 10.039 8.147 1.915 1.00 0.20 N ATOM 890 CA PHE A 106 9.039 7.462 1.107 1.00 0.19 C ATOM 891 C PHE A 106 7.740 7.311 1.878 1.00 0.16 C ATOM 892 O PHE A 106 6.676 7.146 1.286 1.00 0.17 O ATOM 893 CB PHE A 106 9.546 6.082 0.688 1.00 0.19 C ATOM 894 CG PHE A 106 10.686 6.110 -0.292 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.499 6.589 -1.578 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.945 5.650 0.072 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.543 6.614 -2.484 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.991 5.672 -0.831 1.00 0.31 C ATOM 899 CZ PHE A 106 12.791 6.154 -2.109 1.00 0.36 C ATOM 0 H PHE A 106 10.690 7.526 2.396 1.00 0.20 H new ATOM 0 HA PHE A 106 8.855 8.063 0.216 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.862 5.539 1.579 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.720 5.523 0.250 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.525 6.948 -1.877 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.108 5.271 1.070 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.384 6.992 -3.483 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.966 5.312 -0.537 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.608 6.172 -2.815 1.00 0.36 H new ATOM 909 N LEU A 107 7.848 7.402 3.201 1.00 0.14 N ATOM 910 CA LEU A 107 6.742 7.120 4.117 1.00 0.12 C ATOM 911 C LEU A 107 5.490 7.935 3.799 1.00 0.13 C ATOM 912 O LEU A 107 4.381 7.414 3.873 1.00 0.14 O ATOM 913 CB LEU A 107 7.205 7.368 5.561 1.00 0.13 C ATOM 914 CG LEU A 107 6.138 7.287 6.653 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.425 5.951 6.603 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.781 7.468 8.013 1.00 0.15 C ATOM 0 H LEU A 107 8.710 7.675 3.672 1.00 0.14 H new ATOM 0 HA LEU A 107 6.462 6.074 3.992 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.986 6.645 5.796 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.662 8.357 5.606 1.00 0.13 H new ATOM 0 HG LEU A 107 5.409 8.080 6.485 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.669 5.912 7.388 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.946 5.830 5.631 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.146 5.148 6.754 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.016 7.409 8.788 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.521 6.683 8.173 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.269 8.442 8.058 1.00 0.15 H new ATOM 928 N ASP A 108 5.655 9.195 3.428 1.00 0.17 N ATOM 929 CA ASP A 108 4.499 10.030 3.128 1.00 0.19 C ATOM 930 C ASP A 108 3.818 9.582 1.842 1.00 0.17 C ATOM 931 O ASP A 108 2.600 9.427 1.801 1.00 0.18 O ATOM 932 CB ASP A 108 4.889 11.502 3.015 1.00 0.28 C ATOM 933 CG ASP A 108 3.698 12.374 2.665 1.00 0.94 C ATOM 934 OD1 ASP A 108 2.885 12.663 3.572 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.565 12.766 1.489 1.00 1.63 O ATOM 0 H ASP A 108 6.559 9.657 3.328 1.00 0.17 H new ATOM 0 HA ASP A 108 3.800 9.918 3.957 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.321 11.837 3.958 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.660 11.617 2.253 1.00 0.28 H new ATOM 940 N GLN A 109 4.618 9.348 0.807 1.00 0.20 N ATOM 941 CA GLN A 109 4.110 8.945 -0.495 1.00 0.20 C ATOM 942 C GLN A 109 3.253 7.686 -0.383 1.00 0.17 C ATOM 943 O GLN A 109 2.110 7.650 -0.847 1.00 0.19 O ATOM 944 CB GLN A 109 5.286 8.713 -1.449 1.00 0.26 C ATOM 945 CG GLN A 109 4.943 7.838 -2.637 1.00 0.43 C ATOM 946 CD GLN A 109 6.123 7.598 -3.558 1.00 0.47 C ATOM 947 OE1 GLN A 109 6.359 8.354 -4.497 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.870 6.536 -3.297 1.00 0.53 N ATOM 0 H GLN A 109 5.634 9.433 0.849 1.00 0.20 H new ATOM 0 HA GLN A 109 3.477 9.741 -0.889 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.645 9.677 -1.810 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.106 8.255 -0.896 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.568 6.879 -2.279 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.136 8.304 -3.203 1.00 0.43 H new ATOM 0 HE21 GLN A 109 6.641 5.933 -2.507 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.675 6.321 -3.886 1.00 0.53 H new ATOM 957 N VAL A 110 3.808 6.667 0.254 1.00 0.14 N ATOM 958 CA VAL A 110 3.114 5.402 0.416 1.00 0.14 C ATOM 959 C VAL A 110 1.880 5.553 1.305 1.00 0.13 C ATOM 960 O VAL A 110 0.811 5.027 0.990 1.00 0.15 O ATOM 961 CB VAL A 110 4.052 4.313 0.996 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.888 3.688 -0.095 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.976 4.894 2.041 1.00 0.14 C ATOM 0 H VAL A 110 4.740 6.693 0.668 1.00 0.14 H new ATOM 0 HA VAL A 110 2.790 5.088 -0.576 1.00 0.14 H new ATOM 0 HB VAL A 110 3.419 3.552 1.454 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.538 2.927 0.336 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.234 3.229 -0.837 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.496 4.456 -0.573 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.623 4.109 2.431 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.586 5.677 1.592 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.386 5.316 2.855 1.00 0.14 H new ATOM 973 N ALA A 111 2.026 6.292 2.398 1.00 0.11 N ATOM 974 CA ALA A 111 0.932 6.493 3.346 1.00 0.10 C ATOM 975 C ALA A 111 -0.214 7.284 2.731 1.00 0.10 C ATOM 976 O ALA A 111 -1.383 6.997 2.989 1.00 0.10 O ATOM 977 CB ALA A 111 1.429 7.185 4.602 1.00 0.10 C ATOM 0 H ALA A 111 2.894 6.764 2.652 1.00 0.11 H new ATOM 0 HA ALA A 111 0.552 5.507 3.611 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.598 7.324 5.294 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.196 6.573 5.075 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.850 8.156 4.340 1.00 0.10 H new ATOM 983 N LYS A 112 0.112 8.280 1.924 1.00 0.13 N ATOM 984 CA LYS A 112 -0.908 9.094 1.284 1.00 0.16 C ATOM 985 C LYS A 112 -1.705 8.281 0.273 1.00 0.17 C ATOM 986 O LYS A 112 -2.918 8.448 0.164 1.00 0.20 O ATOM 987 CB LYS A 112 -0.290 10.325 0.627 1.00 0.20 C ATOM 988 CG LYS A 112 0.097 11.400 1.630 1.00 0.32 C ATOM 989 CD LYS A 112 -1.123 11.928 2.365 1.00 0.56 C ATOM 990 CE LYS A 112 -0.787 13.126 3.239 1.00 0.97 C ATOM 991 NZ LYS A 112 0.281 12.823 4.226 1.00 1.37 N ATOM 0 H LYS A 112 1.071 8.544 1.697 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.597 9.434 2.057 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.594 10.025 0.064 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.998 10.742 -0.090 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.809 10.993 2.347 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.597 12.220 1.114 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.888 12.210 1.642 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.545 11.135 2.983 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -0.470 13.956 2.607 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -1.684 13.451 3.766 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.143 13.405 5.077 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 0.239 11.817 4.485 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 1.210 13.035 3.809 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.036 7.386 -0.446 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.737 6.496 -1.360 1.00 0.21 C ATOM 1007 C PHE A 113 -2.673 5.585 -0.572 1.00 0.20 C ATOM 1008 O PHE A 113 -3.821 5.352 -0.971 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.763 5.660 -2.190 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.416 5.078 -3.411 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.171 3.926 -3.318 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.286 5.692 -4.646 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.788 3.389 -4.432 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.898 5.163 -5.766 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.650 4.008 -5.660 1.00 0.47 C ATOM 0 H PHE A 113 -0.024 7.259 -0.414 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.317 7.108 -2.051 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.081 6.281 -2.492 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.362 4.854 -1.575 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.281 3.437 -2.361 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.700 6.595 -4.734 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.377 2.488 -4.343 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.789 5.651 -6.723 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.128 3.591 -6.534 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.169 5.074 0.549 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.975 4.320 1.494 1.00 0.18 C ATOM 1027 C ILE A 114 -4.264 5.065 1.822 1.00 0.17 C ATOM 1028 O ILE A 114 -5.366 4.523 1.699 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.192 4.094 2.791 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.160 2.985 2.595 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.137 3.766 3.929 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.018 3.091 3.529 1.00 0.17 C ATOM 0 H ILE A 114 -1.192 5.173 0.824 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.220 3.362 1.036 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.662 5.011 3.049 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.644 2.019 2.740 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.802 3.010 1.566 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.565 3.608 4.843 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.832 4.593 4.074 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.695 2.861 3.689 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.711 2.272 3.335 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.526 4.042 3.368 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.329 3.035 4.561 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.101 6.313 2.245 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.217 7.156 2.614 1.00 0.17 C ATOM 1046 C ILE A 115 -6.191 7.326 1.459 1.00 0.21 C ATOM 1047 O ILE A 115 -7.379 7.094 1.624 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.732 8.535 3.089 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.041 8.392 4.443 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.897 9.518 3.164 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.143 9.553 4.801 1.00 0.22 C ATOM 0 H ILE A 115 -3.190 6.763 2.340 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.736 6.661 3.434 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.015 8.932 2.371 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.801 8.282 5.217 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.450 7.476 4.443 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.533 10.488 3.502 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.348 9.623 2.177 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.643 9.145 3.866 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.690 9.375 5.776 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.360 9.652 4.050 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.731 10.470 4.836 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.674 7.704 0.293 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.512 7.982 -0.875 1.00 0.31 C ATOM 1065 C ASP A 116 -7.403 6.797 -1.237 1.00 0.32 C ATOM 1066 O ASP A 116 -8.497 6.975 -1.776 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.651 8.363 -2.084 1.00 0.43 C ATOM 1068 CG ASP A 116 -5.627 9.857 -2.330 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.596 10.392 -2.902 1.00 1.21 O ATOM 1070 OD2 ASP A 116 -4.633 10.512 -1.948 1.00 1.43 O ATOM 0 H ASP A 116 -4.675 7.826 0.129 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.155 8.821 -0.608 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.633 8.007 -1.928 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -6.032 7.858 -2.971 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.934 5.592 -0.934 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.707 4.378 -1.188 1.00 0.37 C ATOM 1077 C ASN A 117 -8.974 4.344 -0.327 1.00 0.42 C ATOM 1078 O ASN A 117 -9.968 3.718 -0.688 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.848 3.136 -0.919 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.546 1.839 -1.294 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.485 1.400 -2.442 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -8.201 1.205 -0.329 1.00 0.49 N ATOM 0 H ASN A 117 -6.020 5.428 -0.511 1.00 0.29 H new ATOM 0 HA ASN A 117 -8.008 4.379 -2.236 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.917 3.216 -1.480 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.582 3.107 0.138 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.675 0.324 -0.528 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.230 1.599 0.611 1.00 0.49 H new ATOM 1089 N THR A 118 -8.932 5.025 0.808 1.00 0.36 N ATOM 1090 CA THR A 118 -10.068 5.090 1.718 1.00 0.45 C ATOM 1091 C THR A 118 -10.536 6.532 1.891 1.00 0.48 C ATOM 1092 O THR A 118 -11.288 6.855 2.813 1.00 0.87 O ATOM 1093 CB THR A 118 -9.695 4.507 3.092 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.370 4.928 3.453 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.770 2.987 3.082 1.00 0.66 C ATOM 0 H THR A 118 -8.114 5.546 1.124 1.00 0.36 H new ATOM 0 HA THR A 118 -10.877 4.500 1.286 1.00 0.45 H new ATOM 0 HB THR A 118 -10.410 4.877 3.827 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.136 4.557 4.329 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.501 2.603 4.066 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.785 2.674 2.835 1.00 0.66 H new ATOM 0 HG23 THR A 118 -9.078 2.593 2.338 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.089 7.391 0.989 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.350 8.817 1.073 1.00 0.37 C ATOM 1105 C LYS A 119 -11.140 9.271 -0.154 1.00 0.55 C ATOM 1106 O LYS A 119 -11.418 8.470 -1.052 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.007 9.570 1.175 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.131 11.054 1.465 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.502 11.894 0.366 1.00 0.84 C ATOM 1110 CE LYS A 119 -6.999 11.687 0.285 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.402 12.389 -0.881 1.00 1.55 N ATOM 0 H LYS A 119 -9.535 7.118 0.178 1.00 0.36 H new ATOM 0 HA LYS A 119 -10.945 9.037 1.960 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.407 9.110 1.960 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.462 9.441 0.240 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.183 11.318 1.568 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -8.651 11.281 2.417 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -8.956 11.638 -0.591 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.714 12.948 0.548 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.534 12.047 1.202 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -6.783 10.621 0.216 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.518 11.915 -1.156 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -7.069 12.367 -1.678 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -6.201 13.377 -0.626 1.00 1.55 H new