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 99 LYS NZ :NH3+ 143:sc= 0.93 (180deg=0) USER MOD Set 1.2: A 100 ASN : amide:sc= 0.813 K(o=1.7,f=-5.4!) USER MOD Set 2.1: A 83 TYR OH : rot 30:sc= 0.961 USER MOD Set 2.2: A 118 THR OG1 : rot -150:sc= 1.12 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -151:sc= -0.136 (180deg=-0.702) USER MOD Single : A 84 ASN : amide:sc= -0.655! X(o=-0.66!,f=-0.39) USER MOD Single : A 85 THR OG1 : rot -83:sc= 0.537 USER MOD Single : A 86 SER OG : rot 180:sc= 0.0238 USER MOD Single : A 92 THR OG1 : rot -37:sc= -2.52! USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= -0.0443 K(o=-0.044,f=-1.3!) USER MOD Single : A 98 GLN : amide:sc= -0.483 X(o=-0.48,f=-0.17) USER MOD Single : A 103 ASN : amide:sc= -0.0228 K(o=-0.023,f=-6.4!) USER MOD Single : A 105 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 112 LYS NZ :NH3+ -155:sc= 1.21 (180deg=0.762) USER MOD Single : A 117 ASN :FLIP amide:sc= 0 F(o=-1.9!,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 161:sc= 1.29 (180deg=0.654) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.896 -8.719 -2.875 1.00 0.65 N ATOM 116 CA VAL A 57 -3.631 -8.673 -3.586 1.00 0.65 C ATOM 117 C VAL A 57 -2.640 -9.663 -3.019 1.00 0.69 C ATOM 118 O VAL A 57 -2.289 -9.598 -1.841 1.00 0.68 O ATOM 119 CB VAL A 57 -2.997 -7.275 -3.490 1.00 0.57 C ATOM 120 CG1 VAL A 57 -1.871 -7.113 -4.498 1.00 0.61 C ATOM 121 CG2 VAL A 57 -4.042 -6.192 -3.646 1.00 0.56 C ATOM 0 HA VAL A 57 -3.851 -8.922 -4.624 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.563 -7.171 -2.496 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.442 -6.115 -4.407 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.100 -7.859 -4.305 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.263 -7.249 -5.506 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.566 -5.214 -3.574 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.525 -6.290 -4.618 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.789 -6.291 -2.858 1.00 0.56 H new ATOM 131 N LEU A 58 -2.192 -10.572 -3.861 1.00 0.80 N ATOM 132 CA LEU A 58 -1.111 -11.462 -3.499 1.00 0.86 C ATOM 133 C LEU A 58 0.222 -10.758 -3.716 1.00 0.85 C ATOM 134 O LEU A 58 0.610 -10.482 -4.853 1.00 0.93 O ATOM 135 CB LEU A 58 -1.168 -12.741 -4.334 1.00 1.02 C ATOM 136 CG LEU A 58 -0.104 -13.787 -3.997 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.481 -14.534 -2.731 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.082 -14.754 -5.155 1.00 1.27 C ATOM 0 H LEU A 58 -2.561 -10.713 -4.801 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.212 -11.732 -2.448 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.152 -13.194 -4.209 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -1.071 -12.473 -5.386 1.00 1.02 H new ATOM 0 HG LEU A 58 0.843 -13.275 -3.827 1.00 1.10 H new ATOM 0 HD11 LEU A 58 0.285 -15.275 -2.504 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.561 -13.830 -1.903 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.438 -15.035 -2.875 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.843 -15.490 -4.896 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.860 -15.263 -5.359 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.397 -14.204 -6.042 1.00 1.27 H new ATOM 150 N TYR A 59 0.905 -10.452 -2.628 1.00 0.81 N ATOM 151 CA TYR A 59 2.201 -9.810 -2.692 1.00 0.83 C ATOM 152 C TYR A 59 3.250 -10.742 -2.097 1.00 0.90 C ATOM 153 O TYR A 59 3.124 -11.197 -0.959 1.00 0.87 O ATOM 154 CB TYR A 59 2.179 -8.451 -1.954 1.00 0.73 C ATOM 155 CG TYR A 59 2.735 -8.488 -0.540 1.00 0.67 C ATOM 156 CD1 TYR A 59 2.005 -9.036 0.508 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.010 -8.002 -0.267 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.533 -9.101 1.785 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.539 -8.058 1.007 1.00 0.73 C ATOM 160 CZ TYR A 59 3.799 -8.609 2.029 1.00 0.71 C ATOM 161 OH TYR A 59 4.331 -8.670 3.299 1.00 0.79 O ATOM 0 H TYR A 59 0.577 -10.641 -1.681 1.00 0.81 H new ATOM 0 HA TYR A 59 2.454 -9.609 -3.733 1.00 0.83 H new ATOM 0 HB2 TYR A 59 2.750 -7.728 -2.536 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.151 -8.090 -1.917 1.00 0.73 H new ATOM 0 HD1 TYR A 59 1.011 -9.417 0.323 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.596 -7.573 -1.066 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.956 -9.535 2.588 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.529 -7.671 1.201 1.00 0.73 H new ATOM 0 HH TYR A 59 5.231 -8.281 3.296 1.00 0.79 H new ATOM 171 N GLU A 60 4.239 -11.090 -2.903 1.00 1.03 N ATOM 172 CA GLU A 60 5.389 -11.878 -2.452 1.00 1.14 C ATOM 173 C GLU A 60 4.970 -13.203 -1.800 1.00 1.16 C ATOM 174 O GLU A 60 5.741 -13.815 -1.058 1.00 1.25 O ATOM 175 CB GLU A 60 6.224 -11.051 -1.486 1.00 1.15 C ATOM 176 CG GLU A 60 6.492 -9.650 -1.999 1.00 1.21 C ATOM 177 CD GLU A 60 7.352 -9.626 -3.242 1.00 2.02 C ATOM 178 OE1 GLU A 60 6.800 -9.732 -4.359 1.00 3.04 O ATOM 179 OE2 GLU A 60 8.585 -9.492 -3.107 1.00 1.94 O ATOM 0 H GLU A 60 4.273 -10.837 -3.891 1.00 1.03 H new ATOM 0 HA GLU A 60 5.983 -12.133 -3.330 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.710 -10.991 -0.527 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.173 -11.556 -1.307 1.00 1.15 H new ATOM 0 HG2 GLU A 60 5.542 -9.160 -2.213 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.980 -9.070 -1.216 1.00 1.21 H new ATOM 186 N GLY A 61 3.746 -13.623 -2.080 1.00 1.11 N ATOM 187 CA GLY A 61 3.236 -14.878 -1.558 1.00 1.17 C ATOM 188 C GLY A 61 2.160 -14.716 -0.493 1.00 1.11 C ATOM 189 O GLY A 61 1.518 -15.694 -0.110 1.00 1.23 O ATOM 0 H GLY A 61 3.088 -13.111 -2.667 1.00 1.11 H new ATOM 0 HA2 GLY A 61 2.831 -15.464 -2.383 1.00 1.17 H new ATOM 0 HA3 GLY A 61 4.065 -15.448 -1.138 1.00 1.17 H new ATOM 193 N LYS A 62 1.955 -13.499 -0.007 1.00 0.99 N ATOM 194 CA LYS A 62 0.922 -13.248 0.996 1.00 0.94 C ATOM 195 C LYS A 62 -0.194 -12.405 0.398 1.00 0.86 C ATOM 196 O LYS A 62 0.042 -11.602 -0.493 1.00 0.80 O ATOM 197 CB LYS A 62 1.510 -12.536 2.213 1.00 0.87 C ATOM 198 CG LYS A 62 0.572 -12.490 3.404 1.00 0.89 C ATOM 199 CD LYS A 62 1.251 -11.912 4.634 1.00 0.91 C ATOM 200 CE LYS A 62 2.321 -12.850 5.166 1.00 1.15 C ATOM 201 NZ LYS A 62 2.960 -12.324 6.401 1.00 1.52 N ATOM 0 H LYS A 62 2.485 -12.674 -0.287 1.00 0.99 H new ATOM 0 HA LYS A 62 0.517 -14.208 1.316 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.432 -13.038 2.507 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.778 -11.517 1.933 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.302 -11.889 3.155 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.215 -13.496 3.625 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.699 -10.949 4.386 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.508 -11.728 5.410 1.00 0.91 H new ATOM 0 HE2 LYS A 62 1.878 -13.824 5.374 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.082 -13.003 4.401 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.684 -12.995 6.730 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 3.405 -11.406 6.198 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.239 -12.203 7.140 1.00 1.52 H new ATOM 215 N GLU A 63 -1.401 -12.581 0.895 1.00 0.88 N ATOM 216 CA GLU A 63 -2.550 -11.859 0.361 1.00 0.82 C ATOM 217 C GLU A 63 -2.984 -10.738 1.295 1.00 0.70 C ATOM 218 O GLU A 63 -3.012 -10.899 2.518 1.00 0.74 O ATOM 219 CB GLU A 63 -3.722 -12.804 0.098 1.00 0.98 C ATOM 220 CG GLU A 63 -3.486 -13.765 -1.052 1.00 1.11 C ATOM 221 CD GLU A 63 -4.745 -14.494 -1.466 1.00 1.37 C ATOM 222 OE1 GLU A 63 -5.228 -15.344 -0.692 1.00 1.49 O ATOM 223 OE2 GLU A 63 -5.267 -14.217 -2.569 1.00 1.59 O ATOM 0 H GLU A 63 -1.617 -13.214 1.665 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.240 -11.417 -0.586 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.925 -13.377 1.003 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.614 -12.213 -0.111 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.091 -13.214 -1.906 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.727 -14.492 -0.763 1.00 1.11 H new ATOM 230 N PHE A 64 -3.315 -9.599 0.705 1.00 0.59 N ATOM 231 CA PHE A 64 -3.741 -8.427 1.454 1.00 0.49 C ATOM 232 C PHE A 64 -4.900 -7.728 0.762 1.00 0.47 C ATOM 233 O PHE A 64 -5.257 -8.086 -0.352 1.00 0.54 O ATOM 234 CB PHE A 64 -2.575 -7.452 1.618 1.00 0.39 C ATOM 235 CG PHE A 64 -1.809 -7.651 2.896 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.292 -7.150 4.090 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.615 -8.350 2.905 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.597 -7.336 5.270 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.086 -8.539 4.082 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.409 -8.034 5.267 1.00 0.64 C ATOM 0 H PHE A 64 -3.296 -9.462 -0.306 1.00 0.59 H new ATOM 0 HA PHE A 64 -4.075 -8.760 2.437 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.895 -7.564 0.774 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.957 -6.431 1.586 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -3.225 -6.606 4.101 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.226 -8.753 1.982 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.985 -6.934 6.194 1.00 0.63 H new ATOM 0 HE2 PHE A 64 1.020 -9.081 4.074 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.133 -8.185 6.189 1.00 0.64 H new ATOM 250 N ASP A 65 -5.490 -6.751 1.437 1.00 0.42 N ATOM 251 CA ASP A 65 -6.569 -5.951 0.856 1.00 0.42 C ATOM 252 C ASP A 65 -6.096 -5.296 -0.429 1.00 0.39 C ATOM 253 O ASP A 65 -6.486 -5.694 -1.525 1.00 0.45 O ATOM 254 CB ASP A 65 -7.050 -4.860 1.826 1.00 0.43 C ATOM 255 CG ASP A 65 -7.962 -5.372 2.921 1.00 0.66 C ATOM 256 OD1 ASP A 65 -7.679 -6.460 3.470 1.00 1.04 O ATOM 257 OD2 ASP A 65 -8.976 -4.703 3.222 1.00 1.23 O ATOM 0 H ASP A 65 -5.241 -6.490 2.391 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.402 -6.624 0.651 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.182 -4.385 2.282 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.574 -4.090 1.260 1.00 0.43 H new ATOM 262 N TYR A 66 -5.236 -4.299 -0.281 1.00 0.33 N ATOM 263 CA TYR A 66 -4.671 -3.592 -1.417 1.00 0.33 C ATOM 264 C TYR A 66 -3.201 -3.302 -1.191 1.00 0.30 C ATOM 265 O TYR A 66 -2.847 -2.462 -0.370 1.00 0.28 O ATOM 266 CB TYR A 66 -5.414 -2.276 -1.660 1.00 0.36 C ATOM 267 CG TYR A 66 -6.704 -2.435 -2.429 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.894 -2.734 -1.780 1.00 0.49 C ATOM 269 CD2 TYR A 66 -6.724 -2.289 -3.808 1.00 0.61 C ATOM 270 CE1 TYR A 66 -9.071 -2.880 -2.488 1.00 0.64 C ATOM 271 CE2 TYR A 66 -7.893 -2.431 -4.519 1.00 0.75 C ATOM 272 CZ TYR A 66 -9.063 -2.728 -3.859 1.00 0.74 C ATOM 273 OH TYR A 66 -10.231 -2.868 -4.572 1.00 0.92 O ATOM 0 H TYR A 66 -4.913 -3.960 0.625 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.779 -4.232 -2.293 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.630 -1.809 -0.699 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -4.759 -1.596 -2.204 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -7.900 -2.854 -0.707 1.00 0.49 H new ATOM 0 HD2 TYR A 66 -5.808 -2.060 -4.332 1.00 0.61 H new ATOM 0 HE1 TYR A 66 -9.991 -3.112 -1.972 1.00 0.64 H new ATOM 0 HE2 TYR A 66 -7.892 -2.310 -5.592 1.00 0.75 H new ATOM 0 HH TYR A 66 -10.051 -2.729 -5.525 1.00 0.92 H new ATOM 283 N VAL A 67 -2.336 -4.009 -1.897 1.00 0.33 N ATOM 284 CA VAL A 67 -0.926 -3.695 -1.850 1.00 0.31 C ATOM 285 C VAL A 67 -0.574 -2.838 -3.057 1.00 0.33 C ATOM 286 O VAL A 67 -1.044 -3.085 -4.171 1.00 0.41 O ATOM 287 CB VAL A 67 -0.022 -4.956 -1.770 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.795 -6.124 -1.178 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.606 -5.320 -3.112 1.00 0.41 C ATOM 0 H VAL A 67 -2.584 -4.793 -2.501 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.733 -3.142 -0.931 1.00 0.31 H new ATOM 0 HB VAL A 67 0.809 -4.717 -1.106 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.149 -7.000 -1.128 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -1.133 -5.865 -0.175 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.658 -6.345 -1.806 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.226 -6.208 -2.994 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.181 -5.520 -3.839 1.00 0.41 H new ATOM 0 HG23 VAL A 67 1.221 -4.491 -3.462 1.00 0.41 H new ATOM 299 N PHE A 68 0.213 -1.812 -2.823 1.00 0.28 N ATOM 300 CA PHE A 68 0.598 -0.897 -3.877 1.00 0.30 C ATOM 301 C PHE A 68 1.879 -1.370 -4.537 1.00 0.27 C ATOM 302 O PHE A 68 2.768 -1.886 -3.873 1.00 0.24 O ATOM 303 CB PHE A 68 0.791 0.508 -3.308 1.00 0.30 C ATOM 304 CG PHE A 68 1.221 1.520 -4.331 1.00 0.35 C ATOM 305 CD1 PHE A 68 0.480 1.730 -5.483 1.00 0.41 C ATOM 306 CD2 PHE A 68 2.376 2.250 -4.142 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.888 2.656 -6.425 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.791 3.178 -5.078 1.00 0.44 C ATOM 309 CZ PHE A 68 2.045 3.381 -6.222 1.00 0.48 C ATOM 0 H PHE A 68 0.602 -1.588 -1.907 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.195 -0.870 -4.625 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.143 0.838 -2.854 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.536 0.469 -2.513 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.425 1.165 -5.647 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.964 2.094 -3.250 1.00 0.37 H new ATOM 0 HE1 PHE A 68 0.302 2.812 -7.319 1.00 0.46 H new ATOM 0 HE2 PHE A 68 3.697 3.743 -4.915 1.00 0.44 H new ATOM 0 HZ PHE A 68 2.366 4.105 -6.956 1.00 0.48 H new ATOM 319 N SER A 69 1.962 -1.204 -5.838 1.00 0.32 N ATOM 320 CA SER A 69 3.147 -1.595 -6.567 1.00 0.32 C ATOM 321 C SER A 69 3.986 -0.358 -6.850 1.00 0.36 C ATOM 322 O SER A 69 3.550 0.562 -7.547 1.00 0.44 O ATOM 323 CB SER A 69 2.769 -2.325 -7.861 1.00 0.42 C ATOM 324 OG SER A 69 3.919 -2.790 -8.546 1.00 1.38 O ATOM 0 H SER A 69 1.222 -0.801 -6.413 1.00 0.32 H new ATOM 0 HA SER A 69 3.735 -2.289 -5.967 1.00 0.32 H new ATOM 0 HB2 SER A 69 2.117 -3.167 -7.629 1.00 0.42 H new ATOM 0 HB3 SER A 69 2.205 -1.653 -8.508 1.00 0.42 H new ATOM 0 HG SER A 69 3.647 -3.253 -9.366 1.00 1.38 H new ATOM 330 N ILE A 70 5.177 -0.340 -6.285 1.00 0.34 N ATOM 331 CA ILE A 70 6.038 0.820 -6.353 1.00 0.43 C ATOM 332 C ILE A 70 7.175 0.592 -7.332 1.00 0.45 C ATOM 333 O ILE A 70 7.978 -0.343 -7.181 1.00 0.43 O ATOM 334 CB ILE A 70 6.606 1.178 -4.962 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.474 1.226 -3.931 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.351 2.506 -5.019 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.864 1.833 -2.605 1.00 0.51 C ATOM 0 H ILE A 70 5.572 -1.126 -5.769 1.00 0.34 H new ATOM 0 HA ILE A 70 5.433 1.656 -6.704 1.00 0.43 H new ATOM 0 HB ILE A 70 7.315 0.408 -4.658 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.643 1.796 -4.348 1.00 0.52 H new ATOM 0 HG13 ILE A 70 5.111 0.212 -3.760 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.745 2.745 -4.031 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.174 2.431 -5.730 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.667 3.293 -5.337 1.00 0.64 H new ATOM 0 HD11 ILE A 70 5.004 1.827 -1.935 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.673 1.251 -2.162 1.00 0.51 H new ATOM 0 HD13 ILE A 70 6.197 2.859 -2.759 1.00 0.51 H new ATOM 445 N TYR A 79 8.640 -3.004 -5.350 1.00 0.36 N ATOM 446 CA TYR A 79 8.209 -2.678 -4.002 1.00 0.35 C ATOM 447 C TYR A 79 6.698 -2.788 -3.897 1.00 0.32 C ATOM 448 O TYR A 79 5.982 -2.152 -4.655 1.00 0.43 O ATOM 449 CB TYR A 79 8.664 -1.260 -3.642 1.00 0.43 C ATOM 450 CG TYR A 79 10.149 -1.038 -3.820 1.00 0.54 C ATOM 451 CD1 TYR A 79 11.074 -1.772 -3.090 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.623 -0.098 -4.726 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.433 -1.575 -3.258 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.979 0.103 -4.901 1.00 0.89 C ATOM 455 CZ TYR A 79 12.879 -0.635 -4.165 1.00 0.83 C ATOM 456 OH TYR A 79 14.232 -0.438 -4.339 1.00 1.00 O ATOM 0 HA TYR A 79 8.659 -3.383 -3.302 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.121 -0.545 -4.261 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.396 -1.053 -2.606 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.727 -2.508 -2.380 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.921 0.485 -5.303 1.00 0.75 H new ATOM 0 HE1 TYR A 79 13.141 -2.153 -2.683 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.331 0.836 -5.612 1.00 0.89 H new ATOM 0 HH TYR A 79 14.377 0.257 -5.014 1.00 1.00 H new ATOM 466 N LYS A 80 6.202 -3.608 -2.985 1.00 0.23 N ATOM 467 CA LYS A 80 4.760 -3.722 -2.810 1.00 0.21 C ATOM 468 C LYS A 80 4.354 -3.268 -1.417 1.00 0.19 C ATOM 469 O LYS A 80 4.957 -3.678 -0.427 1.00 0.20 O ATOM 470 CB LYS A 80 4.266 -5.156 -3.053 1.00 0.25 C ATOM 471 CG LYS A 80 4.742 -5.766 -4.363 1.00 0.29 C ATOM 472 CD LYS A 80 4.387 -4.902 -5.564 1.00 0.30 C ATOM 473 CE LYS A 80 3.067 -5.307 -6.197 1.00 0.48 C ATOM 474 NZ LYS A 80 3.101 -6.708 -6.704 1.00 0.80 N ATOM 0 H LYS A 80 6.761 -4.194 -2.365 1.00 0.23 H new ATOM 0 HA LYS A 80 4.293 -3.074 -3.552 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.599 -5.787 -2.229 1.00 0.25 H new ATOM 0 HB3 LYS A 80 3.176 -5.160 -3.038 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.822 -5.905 -4.325 1.00 0.29 H new ATOM 0 HG3 LYS A 80 4.297 -6.754 -4.484 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.334 -3.858 -5.254 1.00 0.30 H new ATOM 0 HD3 LYS A 80 5.181 -4.974 -6.307 1.00 0.30 H new ATOM 0 HE2 LYS A 80 2.267 -5.205 -5.464 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.835 -4.629 -7.018 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 2.452 -6.801 -7.512 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 4.067 -6.944 -7.007 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.807 -7.358 -5.947 1.00 0.80 H new ATOM 488 N LEU A 81 3.324 -2.436 -1.352 1.00 0.20 N ATOM 489 CA LEU A 81 2.861 -1.865 -0.094 1.00 0.18 C ATOM 490 C LEU A 81 1.496 -2.432 0.291 1.00 0.19 C ATOM 491 O LEU A 81 0.467 -1.877 -0.079 1.00 0.20 O ATOM 492 CB LEU A 81 2.735 -0.350 -0.239 1.00 0.19 C ATOM 493 CG LEU A 81 3.062 0.483 0.999 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.164 1.694 1.049 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.919 -0.324 2.277 1.00 0.20 C ATOM 0 H LEU A 81 2.787 -2.138 -2.167 1.00 0.20 H new ATOM 0 HA LEU A 81 3.584 -2.116 0.682 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.390 -0.029 -1.049 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.714 -0.120 -0.545 1.00 0.19 H new ATOM 0 HG LEU A 81 4.103 0.799 0.925 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.400 2.286 1.933 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.319 2.299 0.156 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.123 1.374 1.094 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.161 0.305 3.134 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.894 -0.683 2.368 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.600 -1.175 2.248 1.00 0.20 H new ATOM 507 N PRO A 82 1.476 -3.542 1.028 1.00 0.22 N ATOM 508 CA PRO A 82 0.239 -4.173 1.503 1.00 0.23 C ATOM 509 C PRO A 82 -0.516 -3.314 2.508 1.00 0.20 C ATOM 510 O PRO A 82 -0.026 -3.045 3.603 1.00 0.19 O ATOM 511 CB PRO A 82 0.726 -5.452 2.176 1.00 0.28 C ATOM 512 CG PRO A 82 2.094 -5.664 1.654 1.00 0.31 C ATOM 513 CD PRO A 82 2.654 -4.295 1.436 1.00 0.27 C ATOM 0 HA PRO A 82 -0.462 -4.337 0.685 1.00 0.23 H new ATOM 0 HB2 PRO A 82 0.729 -5.350 3.261 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.078 -6.295 1.937 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.701 -6.228 2.362 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.076 -6.233 0.725 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.102 -3.889 2.343 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.427 -4.289 0.668 1.00 0.27 H new ATOM 521 N TYR A 83 -1.712 -2.903 2.132 1.00 0.22 N ATOM 522 CA TYR A 83 -2.550 -2.074 2.978 1.00 0.21 C ATOM 523 C TYR A 83 -3.872 -2.775 3.278 1.00 0.21 C ATOM 524 O TYR A 83 -4.557 -3.239 2.367 1.00 0.22 O ATOM 525 CB TYR A 83 -2.796 -0.728 2.279 1.00 0.27 C ATOM 526 CG TYR A 83 -3.918 0.105 2.869 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.911 0.473 4.203 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.978 0.531 2.076 1.00 0.62 C ATOM 529 CE1 TYR A 83 -4.928 1.245 4.737 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.998 1.300 2.602 1.00 0.82 C ATOM 531 CZ TYR A 83 -5.970 1.653 3.934 1.00 0.86 C ATOM 532 OH TYR A 83 -6.980 2.424 4.464 1.00 1.10 O ATOM 0 H TYR A 83 -2.130 -3.134 1.231 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.044 -1.899 3.927 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.875 -0.145 2.311 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -3.017 -0.916 1.228 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -3.098 0.152 4.838 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -5.004 0.256 1.032 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -4.905 1.526 5.779 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.814 1.623 1.972 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.624 2.972 5.194 1.00 1.10 H new ATOM 542 N ASN A 84 -4.209 -2.872 4.559 1.00 0.27 N ATOM 543 CA ASN A 84 -5.530 -3.338 4.965 1.00 0.31 C ATOM 544 C ASN A 84 -6.387 -2.117 5.188 1.00 0.32 C ATOM 545 O ASN A 84 -5.934 -1.159 5.793 1.00 0.39 O ATOM 546 CB ASN A 84 -5.491 -4.146 6.268 1.00 0.44 C ATOM 547 CG ASN A 84 -4.455 -5.247 6.275 1.00 1.14 C ATOM 548 OD1 ASN A 84 -4.704 -6.358 5.802 1.00 1.98 O ATOM 549 ND2 ASN A 84 -3.302 -4.958 6.859 1.00 2.00 N ATOM 0 H ASN A 84 -3.588 -2.635 5.333 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.923 -3.991 4.186 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.293 -3.468 7.098 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -6.474 -4.584 6.442 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -2.575 -5.669 6.932 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -3.141 -4.024 7.236 1.00 2.00 H new ATOM 556 N THR A 85 -7.620 -2.157 4.732 1.00 0.32 N ATOM 557 CA THR A 85 -8.459 -0.967 4.706 1.00 0.34 C ATOM 558 C THR A 85 -8.776 -0.416 6.103 1.00 0.35 C ATOM 559 O THR A 85 -9.368 0.653 6.236 1.00 0.40 O ATOM 560 CB THR A 85 -9.757 -1.242 3.934 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.406 -2.411 4.460 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.443 -1.455 2.465 1.00 0.41 C ATOM 0 H THR A 85 -8.069 -2.999 4.373 1.00 0.32 H new ATOM 0 HA THR A 85 -7.884 -0.197 4.192 1.00 0.34 H new ATOM 0 HB THR A 85 -10.422 -0.385 4.044 1.00 0.37 H new ATOM 0 HG1 THR A 85 -10.004 -3.213 4.066 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.367 -1.650 1.920 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.965 -0.562 2.062 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.771 -2.306 2.356 1.00 0.41 H new ATOM 570 N SER A 86 -8.377 -1.151 7.130 1.00 0.33 N ATOM 571 CA SER A 86 -8.565 -0.725 8.507 1.00 0.37 C ATOM 572 C SER A 86 -7.273 -0.136 9.099 1.00 0.31 C ATOM 573 O SER A 86 -7.233 0.230 10.274 1.00 0.33 O ATOM 574 CB SER A 86 -9.030 -1.923 9.335 1.00 0.49 C ATOM 575 OG SER A 86 -8.297 -3.091 8.993 1.00 1.30 O ATOM 0 H SER A 86 -7.916 -2.056 7.032 1.00 0.33 H new ATOM 0 HA SER A 86 -9.319 0.062 8.531 1.00 0.37 H new ATOM 0 HB2 SER A 86 -8.904 -1.708 10.396 1.00 0.49 H new ATOM 0 HB3 SER A 86 -10.093 -2.094 9.168 1.00 0.49 H new ATOM 0 HG SER A 86 -8.610 -3.844 9.536 1.00 1.30 H new ATOM 581 N ASP A 87 -6.233 -0.040 8.280 1.00 0.29 N ATOM 582 CA ASP A 87 -4.912 0.403 8.739 1.00 0.28 C ATOM 583 C ASP A 87 -4.699 1.897 8.524 1.00 0.20 C ATOM 584 O ASP A 87 -5.315 2.509 7.647 1.00 0.22 O ATOM 585 CB ASP A 87 -3.815 -0.366 8.003 1.00 0.38 C ATOM 586 CG ASP A 87 -3.290 -1.560 8.772 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.402 -1.377 9.633 1.00 1.55 O ATOM 588 OD2 ASP A 87 -3.739 -2.693 8.509 1.00 1.37 O ATOM 0 H ASP A 87 -6.275 -0.264 7.286 1.00 0.29 H new ATOM 0 HA ASP A 87 -4.863 0.203 9.809 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -4.203 -0.705 7.042 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -2.988 0.311 7.791 1.00 0.38 H new ATOM 593 N ASP A 88 -3.816 2.478 9.336 1.00 0.19 N ATOM 594 CA ASP A 88 -3.450 3.887 9.218 1.00 0.14 C ATOM 595 C ASP A 88 -2.292 4.044 8.244 1.00 0.12 C ATOM 596 O ASP A 88 -1.352 3.248 8.267 1.00 0.15 O ATOM 597 CB ASP A 88 -3.032 4.477 10.570 1.00 0.18 C ATOM 598 CG ASP A 88 -4.131 4.452 11.617 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.639 3.360 11.938 1.00 0.39 O ATOM 600 OD2 ASP A 88 -4.462 5.529 12.157 1.00 0.41 O ATOM 0 H ASP A 88 -3.337 1.987 10.091 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.328 4.422 8.856 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.172 3.924 10.947 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.708 5.507 10.422 1.00 0.18 H new ATOM 605 N PRO A 89 -2.330 5.076 7.393 1.00 0.11 N ATOM 606 CA PRO A 89 -1.371 5.245 6.298 1.00 0.11 C ATOM 607 C PRO A 89 0.077 5.189 6.737 1.00 0.10 C ATOM 608 O PRO A 89 0.821 4.295 6.326 1.00 0.11 O ATOM 609 CB PRO A 89 -1.686 6.636 5.739 1.00 0.13 C ATOM 610 CG PRO A 89 -2.591 7.278 6.734 1.00 0.15 C ATOM 611 CD PRO A 89 -3.313 6.166 7.421 1.00 0.13 C ATOM 0 HA PRO A 89 -1.474 4.434 5.577 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.775 7.219 5.606 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.165 6.566 4.763 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -2.023 7.873 7.449 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.292 7.953 6.243 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.592 6.433 8.440 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.231 5.896 6.899 1.00 0.13 H new ATOM 619 N TRP A 90 0.470 6.126 7.583 1.00 0.12 N ATOM 620 CA TRP A 90 1.865 6.269 7.961 1.00 0.14 C ATOM 621 C TRP A 90 2.359 5.047 8.723 1.00 0.13 C ATOM 622 O TRP A 90 3.541 4.753 8.712 1.00 0.14 O ATOM 623 CB TRP A 90 2.075 7.542 8.778 1.00 0.19 C ATOM 624 CG TRP A 90 1.768 8.792 8.009 1.00 0.95 C ATOM 625 CD1 TRP A 90 2.593 9.438 7.136 1.00 1.84 C ATOM 626 CD2 TRP A 90 0.549 9.545 8.043 1.00 1.69 C ATOM 627 NE1 TRP A 90 1.961 10.545 6.622 1.00 2.31 N ATOM 628 CE2 TRP A 90 0.706 10.633 7.164 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.663 9.405 8.729 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -0.296 11.574 6.955 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -1.657 10.342 8.519 1.00 3.51 C ATOM 632 CH2 TRP A 90 -1.471 11.412 7.638 1.00 3.56 C ATOM 0 H TRP A 90 -0.158 6.800 8.021 1.00 0.12 H new ATOM 0 HA TRP A 90 2.453 6.349 7.047 1.00 0.14 H new ATOM 0 HB2 TRP A 90 1.444 7.505 9.666 1.00 0.19 H new ATOM 0 HB3 TRP A 90 3.108 7.579 9.123 1.00 0.19 H new ATOM 0 HD1 TRP A 90 3.596 9.125 6.885 1.00 1.84 H new ATOM 0 HE1 TRP A 90 2.362 11.196 5.946 1.00 2.31 H new ATOM 0 HE3 TRP A 90 -0.818 8.581 9.409 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -0.152 12.403 6.278 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -2.595 10.246 9.045 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -2.270 12.124 7.494 1.00 3.56 H new ATOM 643 N LEU A 91 1.448 4.331 9.367 1.00 0.13 N ATOM 644 CA LEU A 91 1.815 3.120 10.086 1.00 0.15 C ATOM 645 C LEU A 91 2.095 1.987 9.103 1.00 0.15 C ATOM 646 O LEU A 91 3.147 1.354 9.156 1.00 0.18 O ATOM 647 CB LEU A 91 0.709 2.707 11.057 1.00 0.17 C ATOM 648 CG LEU A 91 0.287 3.779 12.064 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.694 3.211 13.074 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.506 4.347 12.765 1.00 0.33 C ATOM 0 H LEU A 91 0.456 4.566 9.406 1.00 0.13 H new ATOM 0 HA LEU A 91 2.719 3.326 10.660 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.166 2.410 10.479 1.00 0.17 H new ATOM 0 HB3 LEU A 91 1.041 1.827 11.607 1.00 0.17 H new ATOM 0 HG LEU A 91 -0.211 4.584 11.524 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -0.981 3.990 13.780 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.581 2.847 12.555 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.226 2.387 13.613 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.193 5.109 13.479 1.00 0.33 H new ATOM 0 HD22 LEU A 91 2.028 3.548 13.292 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.174 4.793 12.028 1.00 0.33 H new ATOM 662 N THR A 92 1.154 1.757 8.197 1.00 0.14 N ATOM 663 CA THR A 92 1.294 0.734 7.166 1.00 0.16 C ATOM 664 C THR A 92 2.506 1.005 6.286 1.00 0.14 C ATOM 665 O THR A 92 3.284 0.100 5.974 1.00 0.15 O ATOM 666 CB THR A 92 0.028 0.690 6.297 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.091 0.344 7.112 1.00 0.25 O ATOM 668 CG2 THR A 92 0.164 -0.306 5.161 1.00 0.20 C ATOM 0 H THR A 92 0.274 2.272 8.155 1.00 0.14 H new ATOM 0 HA THR A 92 1.434 -0.227 7.660 1.00 0.16 H new ATOM 0 HB THR A 92 -0.119 1.677 5.857 1.00 0.17 H new ATOM 0 HG1 THR A 92 -0.814 -0.310 7.788 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.751 -0.309 4.568 1.00 0.20 H new ATOM 0 HG22 THR A 92 1.005 -0.024 4.528 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.335 -1.302 5.569 1.00 0.20 H new ATOM 676 N ALA A 93 2.666 2.261 5.914 1.00 0.12 N ATOM 677 CA ALA A 93 3.759 2.678 5.071 1.00 0.12 C ATOM 678 C ALA A 93 5.084 2.516 5.797 1.00 0.11 C ATOM 679 O ALA A 93 6.081 2.095 5.212 1.00 0.11 O ATOM 680 CB ALA A 93 3.546 4.117 4.669 1.00 0.12 C ATOM 0 H ALA A 93 2.040 3.017 6.190 1.00 0.12 H new ATOM 0 HA ALA A 93 3.789 2.053 4.179 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.368 4.442 4.031 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.606 4.207 4.124 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.510 4.742 5.561 1.00 0.12 H new ATOM 686 N TYR A 94 5.075 2.844 7.082 1.00 0.11 N ATOM 687 CA TYR A 94 6.254 2.724 7.918 1.00 0.12 C ATOM 688 C TYR A 94 6.632 1.254 8.052 1.00 0.15 C ATOM 689 O TYR A 94 7.810 0.902 8.023 1.00 0.15 O ATOM 690 CB TYR A 94 5.959 3.324 9.291 1.00 0.15 C ATOM 691 CG TYR A 94 7.184 3.736 10.068 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.991 2.790 10.677 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.524 5.074 10.205 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.107 3.162 11.400 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.639 5.456 10.923 1.00 0.26 C ATOM 696 CZ TYR A 94 9.427 4.497 11.518 1.00 0.30 C ATOM 697 OH TYR A 94 10.537 4.875 12.238 1.00 0.36 O ATOM 0 H TYR A 94 4.252 3.199 7.569 1.00 0.11 H new ATOM 0 HA TYR A 94 7.088 3.262 7.466 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.315 4.194 9.163 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.399 2.597 9.879 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.743 1.743 10.585 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.906 5.829 9.742 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.725 2.411 11.870 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.892 6.502 11.018 1.00 0.26 H new ATOM 0 HH TYR A 94 10.621 5.851 12.222 1.00 0.36 H new ATOM 707 N ASN A 95 5.616 0.405 8.186 1.00 0.17 N ATOM 708 CA ASN A 95 5.813 -1.042 8.262 1.00 0.21 C ATOM 709 C ASN A 95 6.555 -1.550 7.041 1.00 0.20 C ATOM 710 O ASN A 95 7.554 -2.251 7.163 1.00 0.22 O ATOM 711 CB ASN A 95 4.478 -1.778 8.386 1.00 0.27 C ATOM 712 CG ASN A 95 3.879 -1.681 9.775 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.603 -1.602 10.768 1.00 1.64 O ATOM 714 ND2 ASN A 95 2.560 -1.697 9.863 1.00 1.91 N ATOM 0 H ASN A 95 4.640 0.696 8.245 1.00 0.17 H new ATOM 0 HA ASN A 95 6.408 -1.241 9.153 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.774 -1.367 7.662 1.00 0.27 H new ATOM 0 HB3 ASN A 95 4.622 -2.828 8.130 1.00 0.27 H new ATOM 0 HD21 ASN A 95 2.109 -1.643 10.776 1.00 1.91 H new ATOM 0 HD22 ASN A 95 1.993 -1.763 9.018 1.00 1.91 H new ATOM 721 N PHE A 96 6.068 -1.194 5.859 1.00 0.18 N ATOM 722 CA PHE A 96 6.719 -1.600 4.620 1.00 0.18 C ATOM 723 C PHE A 96 8.100 -0.966 4.505 1.00 0.15 C ATOM 724 O PHE A 96 9.055 -1.612 4.069 1.00 0.17 O ATOM 725 CB PHE A 96 5.858 -1.241 3.407 1.00 0.18 C ATOM 726 CG PHE A 96 6.580 -1.393 2.094 1.00 0.20 C ATOM 727 CD1 PHE A 96 7.052 -2.632 1.685 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.799 -0.295 1.277 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.724 -2.771 0.487 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.470 -0.431 0.077 1.00 0.25 C ATOM 731 CZ PHE A 96 7.933 -1.670 -0.318 1.00 0.29 C ATOM 0 H PHE A 96 5.229 -0.628 5.732 1.00 0.18 H new ATOM 0 HA PHE A 96 6.839 -2.683 4.641 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.971 -1.874 3.401 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.514 -0.211 3.507 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.892 -3.497 2.311 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.441 0.677 1.582 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.086 -3.741 0.180 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.632 0.432 -0.552 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.458 -1.777 -1.256 1.00 0.29 H new ATOM 741 N LEU A 97 8.204 0.289 4.918 1.00 0.12 N ATOM 742 CA LEU A 97 9.473 0.996 4.887 1.00 0.12 C ATOM 743 C LEU A 97 10.502 0.299 5.775 1.00 0.14 C ATOM 744 O LEU A 97 11.676 0.242 5.442 1.00 0.20 O ATOM 745 CB LEU A 97 9.275 2.447 5.323 1.00 0.10 C ATOM 746 CG LEU A 97 9.802 3.485 4.343 1.00 0.10 C ATOM 747 CD1 LEU A 97 9.046 3.380 3.034 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.666 4.883 4.916 1.00 0.10 C ATOM 0 H LEU A 97 7.423 0.838 5.279 1.00 0.12 H new ATOM 0 HA LEU A 97 9.852 0.988 3.865 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.211 2.623 5.479 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.767 2.593 6.285 1.00 0.10 H new ATOM 0 HG LEU A 97 10.860 3.292 4.164 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.425 4.124 2.334 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.183 2.384 2.614 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.985 3.556 3.211 1.00 0.13 H new ATOM 0 HD21 LEU A 97 10.049 5.609 4.199 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.616 5.092 5.119 1.00 0.10 H new ATOM 0 HD23 LEU A 97 10.236 4.953 5.843 1.00 0.10 H new ATOM 760 N GLN A 98 10.055 -0.235 6.900 1.00 0.19 N ATOM 761 CA GLN A 98 10.928 -1.006 7.777 1.00 0.26 C ATOM 762 C GLN A 98 11.108 -2.426 7.251 1.00 0.27 C ATOM 763 O GLN A 98 12.158 -3.042 7.436 1.00 0.33 O ATOM 764 CB GLN A 98 10.361 -1.043 9.190 1.00 0.34 C ATOM 765 CG GLN A 98 10.381 0.304 9.883 1.00 1.08 C ATOM 766 CD GLN A 98 11.785 0.820 10.115 1.00 1.95 C ATOM 767 OE1 GLN A 98 12.389 0.559 11.155 1.00 2.43 O ATOM 768 NE2 GLN A 98 12.310 1.559 9.153 1.00 2.80 N ATOM 0 H GLN A 98 9.093 -0.150 7.229 1.00 0.19 H new ATOM 0 HA GLN A 98 11.903 -0.519 7.798 1.00 0.26 H new ATOM 0 HB2 GLN A 98 9.335 -1.408 9.152 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.932 -1.757 9.784 1.00 0.34 H new ATOM 0 HG2 GLN A 98 9.828 1.026 9.282 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.865 0.224 10.840 1.00 1.08 H new ATOM 0 HE21 GLN A 98 11.774 1.751 8.307 1.00 2.80 H new ATOM 0 HE22 GLN A 98 13.251 1.938 9.257 1.00 2.80 H new ATOM 777 N LYS A 99 10.071 -2.938 6.602 1.00 0.27 N ATOM 778 CA LYS A 99 10.076 -4.287 6.053 1.00 0.31 C ATOM 779 C LYS A 99 11.140 -4.435 4.979 1.00 0.30 C ATOM 780 O LYS A 99 11.885 -5.415 4.962 1.00 0.35 O ATOM 781 CB LYS A 99 8.686 -4.595 5.466 1.00 0.34 C ATOM 782 CG LYS A 99 8.565 -5.941 4.748 1.00 0.42 C ATOM 783 CD LYS A 99 9.081 -5.868 3.312 1.00 0.47 C ATOM 784 CE LYS A 99 8.884 -7.174 2.555 1.00 0.79 C ATOM 785 NZ LYS A 99 9.278 -7.051 1.124 1.00 1.30 N ATOM 0 H LYS A 99 9.202 -2.429 6.441 1.00 0.27 H new ATOM 0 HA LYS A 99 10.307 -4.993 6.851 1.00 0.31 H new ATOM 0 HB2 LYS A 99 7.954 -4.565 6.273 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.421 -3.803 4.766 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.126 -6.697 5.297 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.522 -6.258 4.744 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.566 -5.065 2.785 1.00 0.47 H new ATOM 0 HD3 LYS A 99 10.141 -5.614 3.323 1.00 0.47 H new ATOM 0 HE2 LYS A 99 9.473 -7.960 3.028 1.00 0.79 H new ATOM 0 HE3 LYS A 99 7.839 -7.477 2.619 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 9.728 -7.935 0.811 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 8.433 -6.868 0.546 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 9.949 -6.264 1.015 1.00 1.30 H new ATOM 799 N ASN A 100 11.219 -3.459 4.093 1.00 0.26 N ATOM 800 CA ASN A 100 12.130 -3.550 2.965 1.00 0.29 C ATOM 801 C ASN A 100 13.357 -2.691 3.207 1.00 0.28 C ATOM 802 O ASN A 100 14.309 -2.705 2.427 1.00 0.36 O ATOM 803 CB ASN A 100 11.437 -3.126 1.672 1.00 0.33 C ATOM 804 CG ASN A 100 11.803 -4.027 0.512 1.00 0.52 C ATOM 805 OD1 ASN A 100 11.131 -5.029 0.262 1.00 1.13 O ATOM 806 ND2 ASN A 100 12.871 -3.689 -0.196 1.00 1.10 N ATOM 0 H ASN A 100 10.669 -2.601 4.131 1.00 0.26 H new ATOM 0 HA ASN A 100 12.442 -4.589 2.863 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.357 -3.142 1.817 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.711 -2.098 1.434 1.00 0.33 H new ATOM 0 HD21 ASN A 100 13.165 -4.267 -0.983 1.00 1.10 H new ATOM 0 HD22 ASN A 100 13.399 -2.850 0.046 1.00 1.10 H new ATOM 813 N ASP A 101 13.306 -1.954 4.316 1.00 0.25 N ATOM 814 CA ASP A 101 14.378 -1.047 4.730 1.00 0.27 C ATOM 815 C ASP A 101 14.540 0.093 3.725 1.00 0.24 C ATOM 816 O ASP A 101 15.588 0.251 3.100 1.00 0.28 O ATOM 817 CB ASP A 101 15.696 -1.808 4.910 1.00 0.38 C ATOM 818 CG ASP A 101 16.637 -1.114 5.870 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.422 -1.232 7.095 1.00 1.17 O ATOM 820 OD2 ASP A 101 17.592 -0.449 5.414 1.00 2.01 O ATOM 0 H ASP A 101 12.514 -1.969 4.958 1.00 0.25 H new ATOM 0 HA ASP A 101 14.105 -0.614 5.692 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.485 -2.813 5.275 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.185 -1.917 3.942 1.00 0.38 H new ATOM 825 N LEU A 102 13.483 0.886 3.578 1.00 0.20 N ATOM 826 CA LEU A 102 13.469 1.995 2.629 1.00 0.20 C ATOM 827 C LEU A 102 13.768 3.314 3.334 1.00 0.19 C ATOM 828 O LEU A 102 13.905 3.370 4.555 1.00 0.22 O ATOM 829 CB LEU A 102 12.104 2.117 1.931 1.00 0.19 C ATOM 830 CG LEU A 102 11.676 0.965 1.016 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.839 0.064 0.654 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.556 0.183 1.661 1.00 0.23 C ATOM 0 H LEU A 102 12.618 0.780 4.109 1.00 0.20 H new ATOM 0 HA LEU A 102 14.239 1.787 1.886 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.341 2.237 2.701 1.00 0.19 H new ATOM 0 HB3 LEU A 102 12.108 3.033 1.340 1.00 0.19 H new ATOM 0 HG LEU A 102 11.313 1.394 0.082 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.489 -0.738 0.004 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.601 0.645 0.135 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.264 -0.364 1.562 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.258 -0.634 1.004 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.897 -0.223 2.613 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.704 0.841 1.832 1.00 0.23 H new ATOM 844 N ASN A 103 13.869 4.369 2.542 1.00 0.20 N ATOM 845 CA ASN A 103 14.105 5.709 3.055 1.00 0.21 C ATOM 846 C ASN A 103 12.805 6.323 3.566 1.00 0.18 C ATOM 847 O ASN A 103 11.755 6.180 2.940 1.00 0.16 O ATOM 848 CB ASN A 103 14.669 6.586 1.942 1.00 0.26 C ATOM 849 CG ASN A 103 15.223 7.899 2.455 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.498 8.881 2.582 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.508 7.925 2.765 1.00 0.88 N ATOM 0 H ASN A 103 13.790 4.321 1.526 1.00 0.20 H new ATOM 0 HA ASN A 103 14.816 5.647 3.879 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.457 6.043 1.421 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.885 6.788 1.212 1.00 0.26 H new ATOM 0 HD21 ASN A 103 16.929 8.782 3.124 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.078 7.088 2.646 1.00 0.88 H new ATOM 858 N PRO A 104 12.872 7.032 4.709 1.00 0.21 N ATOM 859 CA PRO A 104 11.704 7.664 5.349 1.00 0.21 C ATOM 860 C PRO A 104 11.005 8.682 4.446 1.00 0.22 C ATOM 861 O PRO A 104 9.856 9.047 4.688 1.00 0.23 O ATOM 862 CB PRO A 104 12.299 8.358 6.580 1.00 0.28 C ATOM 863 CG PRO A 104 13.583 7.646 6.834 1.00 0.32 C ATOM 864 CD PRO A 104 14.103 7.265 5.480 1.00 0.28 C ATOM 0 HA PRO A 104 10.934 6.930 5.585 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.465 9.419 6.394 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.630 8.285 7.437 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.290 8.287 7.360 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.427 6.765 7.457 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.710 8.058 5.042 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.728 6.373 5.523 1.00 0.28 H new ATOM 872 N MET A 105 11.696 9.118 3.396 1.00 0.24 N ATOM 873 CA MET A 105 11.123 10.052 2.427 1.00 0.29 C ATOM 874 C MET A 105 9.990 9.387 1.652 1.00 0.26 C ATOM 875 O MET A 105 9.149 10.057 1.050 1.00 0.34 O ATOM 876 CB MET A 105 12.200 10.529 1.452 1.00 0.35 C ATOM 877 CG MET A 105 11.712 11.558 0.443 1.00 0.44 C ATOM 878 SD MET A 105 12.975 11.998 -0.768 1.00 0.92 S ATOM 879 CE MET A 105 12.050 13.108 -1.829 1.00 2.08 C ATOM 0 H MET A 105 12.656 8.839 3.193 1.00 0.24 H new ATOM 0 HA MET A 105 10.726 10.909 2.970 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.026 10.956 2.020 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.595 9.667 0.914 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.838 11.166 -0.076 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.393 12.456 0.972 1.00 0.44 H new ATOM 0 HE1 MET A 105 12.695 13.467 -2.631 1.00 2.08 H new ATOM 0 HE2 MET A 105 11.200 12.577 -2.258 1.00 2.08 H new ATOM 0 HE3 MET A 105 11.691 13.955 -1.245 1.00 2.08 H new ATOM 889 N PHE A 106 9.962 8.066 1.681 1.00 0.20 N ATOM 890 CA PHE A 106 8.965 7.318 0.940 1.00 0.19 C ATOM 891 C PHE A 106 7.675 7.225 1.741 1.00 0.16 C ATOM 892 O PHE A 106 6.601 7.061 1.173 1.00 0.17 O ATOM 893 CB PHE A 106 9.482 5.916 0.610 1.00 0.19 C ATOM 894 CG PHE A 106 10.571 5.886 -0.428 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.309 6.286 -1.730 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.853 5.455 -0.109 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.302 6.260 -2.690 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.848 5.426 -1.068 1.00 0.31 C ATOM 899 CZ PHE A 106 12.573 5.828 -2.359 1.00 0.36 C ATOM 0 H PHE A 106 10.618 7.491 2.209 1.00 0.20 H new ATOM 0 HA PHE A 106 8.763 7.842 0.006 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.855 5.454 1.524 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.648 5.306 0.262 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.318 6.622 -1.996 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.074 5.139 0.900 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.085 6.577 -3.699 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.840 5.089 -0.807 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.349 5.805 -3.110 1.00 0.36 H new ATOM 909 N LEU A 107 7.803 7.399 3.054 1.00 0.14 N ATOM 910 CA LEU A 107 6.727 7.127 4.009 1.00 0.12 C ATOM 911 C LEU A 107 5.447 7.902 3.712 1.00 0.13 C ATOM 912 O LEU A 107 4.378 7.306 3.615 1.00 0.14 O ATOM 913 CB LEU A 107 7.221 7.415 5.433 1.00 0.13 C ATOM 914 CG LEU A 107 6.170 7.380 6.543 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.442 6.057 6.538 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.836 7.582 7.889 1.00 0.15 C ATOM 0 H LEU A 107 8.662 7.735 3.490 1.00 0.14 H new ATOM 0 HA LEU A 107 6.467 6.073 3.912 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.998 6.691 5.677 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.689 8.399 5.438 1.00 0.13 H new ATOM 0 HG LEU A 107 5.452 8.181 6.366 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.697 6.048 7.334 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.947 5.918 5.577 1.00 0.12 H new ATOM 0 HD13 LEU A 107 6.155 5.249 6.700 1.00 0.12 H new ATOM 0 HD21 LEU A 107 6.082 7.556 8.676 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.564 6.788 8.058 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.342 8.547 7.903 1.00 0.15 H new ATOM 928 N ASP A 108 5.534 9.214 3.561 1.00 0.17 N ATOM 929 CA ASP A 108 4.324 9.998 3.337 1.00 0.19 C ATOM 930 C ASP A 108 3.746 9.702 1.957 1.00 0.17 C ATOM 931 O ASP A 108 2.536 9.738 1.763 1.00 0.18 O ATOM 932 CB ASP A 108 4.583 11.496 3.489 1.00 0.28 C ATOM 933 CG ASP A 108 3.295 12.272 3.709 1.00 0.94 C ATOM 934 OD1 ASP A 108 2.848 12.370 4.876 1.00 0.96 O ATOM 935 OD2 ASP A 108 2.716 12.780 2.727 1.00 1.63 O ATOM 0 H ASP A 108 6.402 9.749 3.588 1.00 0.17 H new ATOM 0 HA ASP A 108 3.600 9.707 4.098 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.257 11.665 4.329 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.085 11.870 2.597 1.00 0.28 H new ATOM 940 N GLN A 109 4.621 9.366 1.016 1.00 0.20 N ATOM 941 CA GLN A 109 4.215 9.032 -0.341 1.00 0.20 C ATOM 942 C GLN A 109 3.374 7.755 -0.360 1.00 0.17 C ATOM 943 O GLN A 109 2.251 7.739 -0.878 1.00 0.19 O ATOM 944 CB GLN A 109 5.465 8.876 -1.213 1.00 0.26 C ATOM 945 CG GLN A 109 5.251 8.071 -2.482 1.00 0.43 C ATOM 946 CD GLN A 109 6.515 7.957 -3.315 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.352 8.860 -3.320 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.675 6.837 -4.006 1.00 0.53 N ATOM 0 H GLN A 109 5.628 9.318 1.173 1.00 0.20 H new ATOM 0 HA GLN A 109 3.596 9.836 -0.740 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.830 9.867 -1.484 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.247 8.399 -0.623 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.900 7.073 -2.221 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.467 8.539 -3.078 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.958 6.112 -3.976 1.00 0.53 H new ATOM 0 HE22 GLN A 109 7.515 6.700 -4.568 1.00 0.53 H new ATOM 957 N VAL A 110 3.916 6.691 0.221 1.00 0.14 N ATOM 958 CA VAL A 110 3.203 5.425 0.313 1.00 0.14 C ATOM 959 C VAL A 110 1.936 5.576 1.148 1.00 0.13 C ATOM 960 O VAL A 110 0.883 5.045 0.797 1.00 0.15 O ATOM 961 CB VAL A 110 4.092 4.305 0.909 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.944 3.677 -0.159 1.00 0.16 C ATOM 963 CG2 VAL A 110 5.003 4.834 1.984 1.00 0.14 C ATOM 0 H VAL A 110 4.848 6.681 0.635 1.00 0.14 H new ATOM 0 HA VAL A 110 2.931 5.138 -0.703 1.00 0.14 H new ATOM 0 HB VAL A 110 3.417 3.564 1.338 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.560 2.893 0.281 1.00 0.16 H new ATOM 0 HG12 VAL A 110 4.304 3.246 -0.929 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.587 4.436 -0.605 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.611 4.020 2.379 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.653 5.602 1.565 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.406 5.263 2.788 1.00 0.14 H new ATOM 973 N ALA A 111 2.046 6.327 2.235 1.00 0.11 N ATOM 974 CA ALA A 111 0.920 6.552 3.134 1.00 0.10 C ATOM 975 C ALA A 111 -0.211 7.317 2.447 1.00 0.10 C ATOM 976 O ALA A 111 -1.385 7.011 2.653 1.00 0.10 O ATOM 977 CB ALA A 111 1.377 7.289 4.379 1.00 0.10 C ATOM 0 H ALA A 111 2.908 6.793 2.518 1.00 0.11 H new ATOM 0 HA ALA A 111 0.529 5.576 3.422 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.525 7.449 5.040 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.131 6.696 4.896 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.803 8.252 4.096 1.00 0.10 H new ATOM 983 N LYS A 112 0.134 8.313 1.640 1.00 0.13 N ATOM 984 CA LYS A 112 -0.875 9.088 0.927 1.00 0.16 C ATOM 985 C LYS A 112 -1.635 8.222 -0.062 1.00 0.17 C ATOM 986 O LYS A 112 -2.851 8.363 -0.205 1.00 0.20 O ATOM 987 CB LYS A 112 -0.253 10.282 0.204 1.00 0.20 C ATOM 988 CG LYS A 112 0.056 11.449 1.125 1.00 0.32 C ATOM 989 CD LYS A 112 -1.202 11.979 1.781 1.00 0.56 C ATOM 990 CE LYS A 112 -0.927 13.236 2.590 1.00 0.97 C ATOM 991 NZ LYS A 112 0.193 13.051 3.555 1.00 1.37 N ATOM 0 H LYS A 112 1.096 8.602 1.463 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.576 9.464 1.672 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.666 9.962 -0.286 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.932 10.617 -0.580 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.763 11.133 1.892 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.536 12.246 0.557 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.948 12.194 1.016 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -1.624 11.213 2.431 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -0.689 14.057 1.913 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -1.828 13.521 3.133 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.086 13.720 4.344 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 0.178 12.078 3.922 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 1.098 13.226 3.074 1.00 1.37 H new ATOM 1005 N PHE A 113 -0.928 7.322 -0.743 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.586 6.405 -1.662 1.00 0.21 C ATOM 1007 C PHE A 113 -2.535 5.496 -0.886 1.00 0.20 C ATOM 1008 O PHE A 113 -3.665 5.246 -1.314 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.569 5.575 -2.449 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.164 4.992 -3.699 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -1.945 3.854 -3.637 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -0.957 5.594 -4.931 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.513 3.321 -4.779 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.518 5.065 -6.078 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.298 3.927 -6.003 1.00 0.47 C ATOM 0 H PHE A 113 0.084 7.211 -0.676 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.156 6.990 -2.383 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.284 6.201 -2.711 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.192 4.770 -1.818 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.114 3.375 -2.684 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.351 6.486 -4.995 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.124 2.433 -4.715 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.347 5.541 -7.032 1.00 0.45 H new ATOM 0 HZ PHE A 113 -2.738 3.512 -6.898 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.063 5.015 0.264 1.00 0.18 N ATOM 1026 CA ILE A 114 -2.891 4.265 1.192 1.00 0.18 C ATOM 1027 C ILE A 114 -4.194 5.001 1.482 1.00 0.17 C ATOM 1028 O ILE A 114 -5.286 4.434 1.381 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.139 4.054 2.511 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.063 2.984 2.342 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.103 3.678 3.619 1.00 0.18 C ATOM 1032 CD1 ILE A 114 0.065 3.121 3.331 1.00 0.17 C ATOM 0 H ILE A 114 -1.098 5.137 0.573 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.121 3.304 0.733 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.653 4.989 2.788 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.517 1.999 2.452 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.660 3.038 1.331 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.551 3.532 4.548 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.833 4.476 3.752 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.619 2.755 3.355 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.797 2.332 3.159 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.543 4.093 3.206 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.328 3.038 4.344 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.062 6.267 1.854 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.205 7.096 2.178 1.00 0.17 C ATOM 1046 C ILE A 115 -6.169 7.202 1.012 1.00 0.21 C ATOM 1047 O ILE A 115 -7.346 6.910 1.166 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.770 8.505 2.610 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.084 8.434 3.968 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.977 9.434 2.667 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.258 9.654 4.303 1.00 0.22 C ATOM 0 H ILE A 115 -3.163 6.742 1.938 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.716 6.611 3.010 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.066 8.904 1.880 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.842 8.298 4.740 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.441 7.554 3.993 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.656 10.429 2.974 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.440 9.490 1.682 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.700 9.048 3.386 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.802 9.527 5.285 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.476 9.781 3.554 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.899 10.536 4.312 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.658 7.589 -0.154 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.513 7.900 -1.298 1.00 0.31 C ATOM 1065 C ASP A 116 -7.364 6.702 -1.706 1.00 0.32 C ATOM 1066 O ASP A 116 -8.497 6.865 -2.152 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.680 8.379 -2.487 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.510 9.152 -3.494 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.662 10.378 -3.316 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -7.017 8.546 -4.459 1.00 1.21 O ATOM 0 H ASP A 116 -4.659 7.695 -0.332 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.183 8.703 -0.990 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.867 9.010 -2.128 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.223 7.520 -2.978 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.825 5.497 -1.527 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.578 4.274 -1.815 1.00 0.37 C ATOM 1077 C ASN A 117 -8.867 4.233 -0.996 1.00 0.42 C ATOM 1078 O ASN A 117 -9.925 3.848 -1.498 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.730 3.032 -1.519 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.493 1.738 -1.752 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -8.110 1.211 -0.703 1.00 0.61 O flip ATOM 1082 ND2 ASN A 117 -7.520 1.211 -2.863 1.00 0.49 N flip ATOM 0 H ASN A 117 -5.876 5.340 -1.186 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.834 4.277 -2.875 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.841 3.044 -2.149 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.388 3.067 -0.485 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -7.033 1.647 -3.646 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.030 0.338 -3.001 1.00 0.49 H new ATOM 1089 N THR A 118 -8.775 4.643 0.263 1.00 0.36 N ATOM 1090 CA THR A 118 -9.929 4.680 1.145 1.00 0.45 C ATOM 1091 C THR A 118 -10.365 6.121 1.416 1.00 0.48 C ATOM 1092 O THR A 118 -10.946 6.428 2.456 1.00 0.87 O ATOM 1093 CB THR A 118 -9.631 3.957 2.473 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.335 4.331 2.964 1.00 0.51 O ATOM 1095 CG2 THR A 118 -9.685 2.448 2.288 1.00 0.66 C ATOM 0 H THR A 118 -7.906 4.956 0.696 1.00 0.36 H new ATOM 0 HA THR A 118 -10.745 4.160 0.643 1.00 0.45 H new ATOM 0 HB THR A 118 -10.391 4.253 3.196 1.00 0.52 H new ATOM 0 HG1 THR A 118 -7.953 3.588 3.477 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.472 1.957 3.238 1.00 0.66 H new ATOM 0 HG22 THR A 118 -10.678 2.159 1.945 1.00 0.66 H new ATOM 0 HG23 THR A 118 -8.944 2.145 1.549 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.070 6.994 0.466 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.440 8.395 0.543 1.00 0.37 C ATOM 1105 C LYS A 119 -11.126 8.773 -0.770 1.00 0.55 C ATOM 1106 O LYS A 119 -11.169 7.957 -1.696 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.175 9.256 0.780 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.445 10.736 0.982 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.919 11.569 -0.179 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.404 11.514 -0.274 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.901 12.194 -1.497 1.00 1.55 N ATOM 0 H LYS A 119 -9.564 6.747 -0.385 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.123 8.573 1.374 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.650 8.873 1.655 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.505 9.135 -0.071 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -10.517 10.899 1.090 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -8.977 11.068 1.909 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -9.355 11.209 -1.111 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -9.238 12.604 -0.057 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.968 11.983 0.608 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.078 10.474 -0.276 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.893 12.421 -1.378 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -7.020 11.566 -2.317 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -7.438 13.071 -1.652 1.00 1.55 H new