USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=16 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 83 TYR OH : rot 30:sc= -0.182 USER MOD Set 1.2: A 118 THR OG1 : rot -113:sc= 0.00606 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+ -159:sc= -0.153 (180deg=-0.57) USER MOD Single : A 84 ASN : amide:sc= -0.0417 K(o=-0.042,f=-1.3!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.0114 USER MOD Single : A 92 THR OG1 : rot 78:sc= 0.204 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 98 GLN :FLIP amide:sc= -0.751 F(o=-1.8!,f=-0.75) USER MOD Single : A 99 LYS NZ :NH3+ 158:sc= 1.08 (180deg=0.54) USER MOD Single : A 100 ASN :FLIP amide:sc= -0.0561 F(o=-1.6,f=-0.056) USER MOD Single : A 103 ASN : amide:sc= -1.27 K(o=-1.3,f=-3.9!) USER MOD Single : A 105 MET CE :methyl -162:sc= -0.0987 (180deg=-0.51) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 112 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0999) USER MOD Single : A 117 ASN : amide:sc= -0.0885 X(o=-0.089,f=0) USER MOD Single : A 119 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.848 -9.048 -2.352 1.00 0.65 N ATOM 116 CA VAL A 57 -3.629 -9.154 -3.141 1.00 0.65 C ATOM 117 C VAL A 57 -2.687 -10.169 -2.505 1.00 0.69 C ATOM 118 O VAL A 57 -2.621 -10.273 -1.280 1.00 0.68 O ATOM 119 CB VAL A 57 -2.891 -7.800 -3.198 1.00 0.57 C ATOM 120 CG1 VAL A 57 -1.756 -7.835 -4.207 1.00 0.61 C ATOM 121 CG2 VAL A 57 -3.847 -6.662 -3.496 1.00 0.56 C ATOM 0 HA VAL A 57 -3.912 -9.464 -4.147 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.459 -7.621 -2.214 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.255 -6.867 -4.225 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.042 -8.608 -3.924 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.156 -8.055 -5.197 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.295 -5.723 -3.529 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.329 -6.834 -4.458 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.605 -6.610 -2.715 1.00 0.56 H new ATOM 131 N LEU A 58 -1.960 -10.910 -3.325 1.00 0.80 N ATOM 132 CA LEU A 58 -0.954 -11.826 -2.821 1.00 0.86 C ATOM 133 C LEU A 58 0.435 -11.218 -2.991 1.00 0.85 C ATOM 134 O LEU A 58 0.791 -10.742 -4.074 1.00 0.93 O ATOM 135 CB LEU A 58 -1.032 -13.166 -3.553 1.00 1.02 C ATOM 136 CG LEU A 58 -0.130 -14.262 -2.994 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.765 -14.868 -1.753 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.131 -15.331 -4.044 1.00 1.27 C ATOM 0 H LEU A 58 -2.049 -10.894 -4.341 1.00 0.80 H new ATOM 0 HA LEU A 58 -1.142 -11.999 -1.761 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -2.064 -13.517 -3.527 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -0.776 -13.006 -4.600 1.00 1.02 H new ATOM 0 HG LEU A 58 0.829 -13.823 -2.719 1.00 1.10 H new ATOM 0 HD11 LEU A 58 -0.117 -15.650 -1.358 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.901 -14.093 -0.998 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.734 -15.296 -2.012 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.776 -16.103 -3.625 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.815 -15.777 -4.352 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.619 -14.881 -4.908 1.00 1.27 H new ATOM 150 N TYR A 59 1.205 -11.203 -1.913 1.00 0.81 N ATOM 151 CA TYR A 59 2.581 -10.730 -1.960 1.00 0.83 C ATOM 152 C TYR A 59 3.465 -11.678 -1.138 1.00 0.90 C ATOM 153 O TYR A 59 3.216 -11.911 0.048 1.00 0.87 O ATOM 154 CB TYR A 59 2.674 -9.270 -1.459 1.00 0.73 C ATOM 155 CG TYR A 59 2.927 -9.133 0.022 1.00 0.67 C ATOM 156 CD1 TYR A 59 1.951 -9.462 0.947 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.162 -8.715 0.490 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.204 -9.378 2.302 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.418 -8.618 1.843 1.00 0.73 C ATOM 160 CZ TYR A 59 3.438 -8.955 2.745 1.00 0.71 C ATOM 161 OH TYR A 59 3.693 -8.868 4.097 1.00 0.79 O ATOM 0 H TYR A 59 0.899 -11.514 -0.991 1.00 0.81 H new ATOM 0 HA TYR A 59 2.938 -10.732 -2.990 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.473 -8.764 -2.000 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.746 -8.754 -1.706 1.00 0.73 H new ATOM 0 HD1 TYR A 59 0.980 -9.788 0.605 1.00 0.63 H new ATOM 0 HD2 TYR A 59 4.938 -8.460 -0.216 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.436 -9.643 3.013 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.383 -8.279 2.190 1.00 0.73 H new ATOM 0 HH TYR A 59 4.611 -8.554 4.237 1.00 0.79 H new ATOM 171 N GLU A 60 4.446 -12.283 -1.798 1.00 1.03 N ATOM 172 CA GLU A 60 5.388 -13.211 -1.153 1.00 1.14 C ATOM 173 C GLU A 60 4.673 -14.349 -0.431 1.00 1.16 C ATOM 174 O GLU A 60 5.206 -14.932 0.517 1.00 1.25 O ATOM 175 CB GLU A 60 6.278 -12.474 -0.166 1.00 1.15 C ATOM 176 CG GLU A 60 7.013 -11.312 -0.782 1.00 1.21 C ATOM 177 CD GLU A 60 7.763 -10.509 0.255 1.00 2.02 C ATOM 178 OE1 GLU A 60 7.106 -9.886 1.111 1.00 3.04 O ATOM 179 OE2 GLU A 60 9.009 -10.519 0.242 1.00 1.94 O ATOM 0 H GLU A 60 4.617 -12.149 -2.795 1.00 1.03 H new ATOM 0 HA GLU A 60 5.996 -13.641 -1.949 1.00 1.14 H new ATOM 0 HB2 GLU A 60 5.669 -12.112 0.662 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.002 -13.173 0.252 1.00 1.15 H new ATOM 0 HG2 GLU A 60 7.713 -11.681 -1.532 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.303 -10.666 -1.299 1.00 1.21 H new ATOM 186 N GLY A 61 3.460 -14.641 -0.860 1.00 1.11 N ATOM 187 CA GLY A 61 2.706 -15.731 -0.270 1.00 1.17 C ATOM 188 C GLY A 61 1.663 -15.269 0.732 1.00 1.11 C ATOM 189 O GLY A 61 0.737 -16.015 1.061 1.00 1.23 O ATOM 0 H GLY A 61 2.978 -14.143 -1.609 1.00 1.11 H new ATOM 0 HA2 GLY A 61 2.213 -16.293 -1.063 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.396 -16.415 0.224 1.00 1.17 H new ATOM 193 N LYS A 62 1.799 -14.046 1.227 1.00 0.99 N ATOM 194 CA LYS A 62 0.826 -13.507 2.164 1.00 0.94 C ATOM 195 C LYS A 62 -0.248 -12.745 1.411 1.00 0.86 C ATOM 196 O LYS A 62 -0.009 -12.226 0.321 1.00 0.80 O ATOM 197 CB LYS A 62 1.479 -12.589 3.205 1.00 0.87 C ATOM 198 CG LYS A 62 0.554 -12.260 4.364 1.00 0.89 C ATOM 199 CD LYS A 62 1.256 -11.484 5.466 1.00 0.91 C ATOM 200 CE LYS A 62 2.282 -12.341 6.193 1.00 1.15 C ATOM 201 NZ LYS A 62 2.681 -11.740 7.494 1.00 1.52 N ATOM 0 H LYS A 62 2.566 -13.415 0.997 1.00 0.99 H new ATOM 0 HA LYS A 62 0.381 -14.348 2.696 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.380 -13.067 3.590 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.791 -11.663 2.721 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.291 -11.678 3.996 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.150 -13.185 4.776 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.749 -10.611 5.039 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.518 -11.117 6.179 1.00 0.91 H new ATOM 0 HE2 LYS A 62 1.870 -13.336 6.363 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.164 -12.465 5.564 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.381 -12.353 7.959 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 3.097 -10.801 7.330 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 1.844 -11.645 8.104 1.00 1.52 H new ATOM 215 N GLU A 63 -1.426 -12.685 1.995 1.00 0.88 N ATOM 216 CA GLU A 63 -2.558 -12.028 1.370 1.00 0.82 C ATOM 217 C GLU A 63 -2.962 -10.773 2.133 1.00 0.70 C ATOM 218 O GLU A 63 -3.110 -10.785 3.357 1.00 0.74 O ATOM 219 CB GLU A 63 -3.729 -12.993 1.275 1.00 0.98 C ATOM 220 CG GLU A 63 -3.583 -14.019 0.167 1.00 1.11 C ATOM 221 CD GLU A 63 -4.596 -15.134 0.276 1.00 1.37 C ATOM 222 OE1 GLU A 63 -5.809 -14.843 0.208 1.00 1.59 O ATOM 223 OE2 GLU A 63 -4.190 -16.306 0.417 1.00 1.49 O ATOM 0 H GLU A 63 -1.627 -13.087 2.911 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.263 -11.723 0.366 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.839 -13.512 2.227 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.645 -12.425 1.114 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.693 -13.525 -0.798 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.578 -14.441 0.196 1.00 1.11 H new ATOM 230 N PHE A 64 -3.136 -9.697 1.390 1.00 0.59 N ATOM 231 CA PHE A 64 -3.554 -8.418 1.942 1.00 0.49 C ATOM 232 C PHE A 64 -4.709 -7.865 1.129 1.00 0.47 C ATOM 233 O PHE A 64 -5.054 -8.433 0.110 1.00 0.54 O ATOM 234 CB PHE A 64 -2.387 -7.435 1.940 1.00 0.39 C ATOM 235 CG PHE A 64 -1.621 -7.408 3.231 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.023 -6.597 4.274 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.494 -8.190 3.401 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.315 -6.568 5.461 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.217 -8.165 4.585 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.196 -7.353 5.617 1.00 0.64 C ATOM 0 H PHE A 64 -2.991 -9.683 0.380 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.881 -8.563 2.972 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.706 -7.694 1.129 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.766 -6.435 1.731 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -2.901 -5.978 4.161 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.164 -8.830 2.596 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.641 -5.928 6.267 1.00 0.63 H new ATOM 0 HE2 PHE A 64 1.096 -8.782 4.701 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.356 -7.332 6.545 1.00 0.64 H new ATOM 250 N ASP A 65 -5.316 -6.790 1.587 1.00 0.42 N ATOM 251 CA ASP A 65 -6.411 -6.167 0.844 1.00 0.42 C ATOM 252 C ASP A 65 -5.901 -5.551 -0.448 1.00 0.39 C ATOM 253 O ASP A 65 -6.145 -6.069 -1.533 1.00 0.45 O ATOM 254 CB ASP A 65 -7.126 -5.100 1.679 1.00 0.43 C ATOM 255 CG ASP A 65 -8.028 -5.700 2.732 1.00 0.66 C ATOM 256 OD1 ASP A 65 -7.509 -6.253 3.723 1.00 1.04 O ATOM 257 OD2 ASP A 65 -9.264 -5.617 2.577 1.00 1.23 O ATOM 0 H ASP A 65 -5.078 -6.326 2.464 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.129 -6.953 0.608 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.384 -4.462 2.160 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.715 -4.462 1.020 1.00 0.43 H new ATOM 262 N TYR A 66 -5.172 -4.456 -0.324 1.00 0.33 N ATOM 263 CA TYR A 66 -4.654 -3.751 -1.483 1.00 0.33 C ATOM 264 C TYR A 66 -3.183 -3.425 -1.300 1.00 0.30 C ATOM 265 O TYR A 66 -2.841 -2.411 -0.702 1.00 0.28 O ATOM 266 CB TYR A 66 -5.438 -2.454 -1.718 1.00 0.36 C ATOM 267 CG TYR A 66 -6.866 -2.661 -2.171 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.899 -2.770 -1.249 1.00 0.49 C ATOM 269 CD2 TYR A 66 -7.180 -2.744 -3.520 1.00 0.61 C ATOM 270 CE1 TYR A 66 -9.203 -2.957 -1.658 1.00 0.64 C ATOM 271 CE2 TYR A 66 -8.481 -2.929 -3.938 1.00 0.75 C ATOM 272 CZ TYR A 66 -9.488 -3.035 -3.004 1.00 0.74 C ATOM 273 OH TYR A 66 -10.788 -3.217 -3.415 1.00 0.92 O ATOM 0 H TYR A 66 -4.925 -4.034 0.571 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.769 -4.402 -2.350 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.443 -1.874 -0.795 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -4.915 -1.858 -2.466 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -7.677 -2.707 -0.194 1.00 0.49 H new ATOM 0 HD2 TYR A 66 -6.393 -2.662 -4.255 1.00 0.61 H new ATOM 0 HE1 TYR A 66 -9.995 -3.042 -0.929 1.00 0.64 H new ATOM 0 HE2 TYR A 66 -8.709 -2.990 -4.992 1.00 0.75 H new ATOM 0 HH TYR A 66 -10.820 -3.250 -4.394 1.00 0.92 H new ATOM 283 N VAL A 67 -2.305 -4.286 -1.787 1.00 0.33 N ATOM 284 CA VAL A 67 -0.892 -3.969 -1.758 1.00 0.31 C ATOM 285 C VAL A 67 -0.567 -3.081 -2.958 1.00 0.33 C ATOM 286 O VAL A 67 -0.975 -3.365 -4.086 1.00 0.41 O ATOM 287 CB VAL A 67 0.021 -5.230 -1.703 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.674 -6.360 -0.954 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.481 -5.693 -3.077 1.00 0.41 C ATOM 0 H VAL A 67 -2.540 -5.189 -2.198 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.680 -3.432 -0.833 1.00 0.31 H new ATOM 0 HB VAL A 67 0.921 -4.942 -1.159 1.00 0.33 H new ATOM 0 HG11 VAL A 67 -0.022 -7.233 -0.925 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -0.896 -6.039 0.064 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.602 -6.617 -1.464 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.113 -6.575 -2.971 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.388 -5.941 -3.687 1.00 0.41 H new ATOM 0 HG23 VAL A 67 1.047 -4.896 -3.559 1.00 0.41 H new ATOM 299 N PHE A 68 0.117 -1.984 -2.701 1.00 0.28 N ATOM 300 CA PHE A 68 0.404 -1.000 -3.732 1.00 0.30 C ATOM 301 C PHE A 68 1.711 -1.344 -4.424 1.00 0.27 C ATOM 302 O PHE A 68 2.591 -1.930 -3.819 1.00 0.24 O ATOM 303 CB PHE A 68 0.491 0.394 -3.098 1.00 0.30 C ATOM 304 CG PHE A 68 0.707 1.506 -4.084 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.086 1.619 -5.216 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.712 2.432 -3.877 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.124 2.640 -6.123 1.00 0.46 C ATOM 308 CE2 PHE A 68 1.926 3.456 -4.780 1.00 0.44 C ATOM 309 CZ PHE A 68 1.131 3.559 -5.904 1.00 0.48 C ATOM 0 H PHE A 68 0.488 -1.748 -1.781 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.396 -1.006 -4.473 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.428 0.587 -2.545 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.306 0.402 -2.374 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -0.875 0.902 -5.390 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.337 2.354 -3.000 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.499 2.719 -7.002 1.00 0.46 H new ATOM 0 HE2 PHE A 68 2.714 4.174 -4.607 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.297 4.358 -6.612 1.00 0.48 H new ATOM 319 N SER A 69 1.838 -1.005 -5.687 1.00 0.32 N ATOM 320 CA SER A 69 3.057 -1.300 -6.406 1.00 0.32 C ATOM 321 C SER A 69 3.926 -0.052 -6.512 1.00 0.36 C ATOM 322 O SER A 69 3.532 0.959 -7.098 1.00 0.44 O ATOM 323 CB SER A 69 2.736 -1.890 -7.781 1.00 0.42 C ATOM 324 OG SER A 69 3.914 -2.165 -8.518 1.00 1.38 O ATOM 0 H SER A 69 1.120 -0.529 -6.233 1.00 0.32 H new ATOM 0 HA SER A 69 3.624 -2.049 -5.853 1.00 0.32 H new ATOM 0 HB2 SER A 69 2.160 -2.807 -7.659 1.00 0.42 H new ATOM 0 HB3 SER A 69 2.111 -1.193 -8.340 1.00 0.42 H new ATOM 0 HG SER A 69 3.674 -2.542 -9.390 1.00 1.38 H new ATOM 330 N ILE A 70 5.101 -0.145 -5.913 1.00 0.34 N ATOM 331 CA ILE A 70 6.062 0.938 -5.877 1.00 0.43 C ATOM 332 C ILE A 70 7.053 0.781 -7.022 1.00 0.45 C ATOM 333 O ILE A 70 7.777 -0.215 -7.086 1.00 0.43 O ATOM 334 CB ILE A 70 6.843 0.922 -4.555 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.886 1.014 -3.371 1.00 0.52 C ATOM 336 CG2 ILE A 70 7.862 2.050 -4.504 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.018 2.259 -3.365 1.00 0.51 C ATOM 0 H ILE A 70 5.416 -0.988 -5.432 1.00 0.34 H new ATOM 0 HA ILE A 70 5.520 1.879 -5.969 1.00 0.43 H new ATOM 0 HB ILE A 70 7.385 -0.022 -4.496 1.00 0.48 H new ATOM 0 HG12 ILE A 70 5.241 0.135 -3.371 1.00 0.52 H new ATOM 0 HG13 ILE A 70 6.465 0.984 -2.448 1.00 0.52 H new ATOM 0 HG21 ILE A 70 8.399 2.013 -3.556 1.00 0.64 H new ATOM 0 HG22 ILE A 70 8.569 1.939 -5.326 1.00 0.64 H new ATOM 0 HG23 ILE A 70 7.349 3.008 -4.593 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.368 2.245 -2.490 1.00 0.51 H new ATOM 0 HD12 ILE A 70 5.652 3.145 -3.331 1.00 0.51 H new ATOM 0 HD13 ILE A 70 4.409 2.283 -4.269 1.00 0.51 H new ATOM 445 N TYR A 79 8.315 -2.657 -5.922 1.00 0.36 N ATOM 446 CA TYR A 79 8.027 -2.882 -4.521 1.00 0.35 C ATOM 447 C TYR A 79 6.530 -3.002 -4.321 1.00 0.32 C ATOM 448 O TYR A 79 5.765 -2.494 -5.128 1.00 0.43 O ATOM 449 CB TYR A 79 8.577 -1.716 -3.698 1.00 0.43 C ATOM 450 CG TYR A 79 10.076 -1.536 -3.816 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.932 -2.630 -3.859 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.633 -0.266 -3.895 1.00 0.75 C ATOM 453 CE1 TYR A 79 12.300 -2.463 -3.974 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.997 -0.091 -4.007 1.00 0.89 C ATOM 455 CZ TYR A 79 12.828 -1.191 -4.048 1.00 0.83 C ATOM 456 OH TYR A 79 14.188 -1.015 -4.157 1.00 1.00 O ATOM 0 HA TYR A 79 8.501 -3.807 -4.193 1.00 0.35 H new ATOM 0 HB2 TYR A 79 8.084 -0.797 -4.014 1.00 0.43 H new ATOM 0 HB3 TYR A 79 8.321 -1.871 -2.650 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.522 -3.627 -3.802 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.987 0.599 -3.868 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.951 -3.324 -4.006 1.00 0.80 H new ATOM 0 HE2 TYR A 79 12.413 0.904 -4.062 1.00 0.89 H new ATOM 0 HH TYR A 79 14.392 -0.057 -4.199 1.00 1.00 H new ATOM 466 N LYS A 80 6.096 -3.676 -3.268 1.00 0.23 N ATOM 467 CA LYS A 80 4.670 -3.758 -2.996 1.00 0.21 C ATOM 468 C LYS A 80 4.366 -3.305 -1.575 1.00 0.19 C ATOM 469 O LYS A 80 5.089 -3.637 -0.640 1.00 0.20 O ATOM 470 CB LYS A 80 4.117 -5.177 -3.227 1.00 0.25 C ATOM 471 CG LYS A 80 4.362 -5.727 -4.629 1.00 0.29 C ATOM 472 CD LYS A 80 3.852 -4.789 -5.718 1.00 0.30 C ATOM 473 CE LYS A 80 2.361 -4.933 -5.995 1.00 0.48 C ATOM 474 NZ LYS A 80 1.978 -6.323 -6.364 1.00 0.80 N ATOM 0 H LYS A 80 6.694 -4.164 -2.601 1.00 0.23 H new ATOM 0 HA LYS A 80 4.173 -3.090 -3.699 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.568 -5.853 -2.501 1.00 0.25 H new ATOM 0 HB3 LYS A 80 3.044 -5.172 -3.034 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.430 -5.895 -4.769 1.00 0.29 H new ATOM 0 HG3 LYS A 80 3.871 -6.695 -4.728 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.062 -3.760 -5.427 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.404 -4.979 -6.638 1.00 0.30 H new ATOM 0 HE2 LYS A 80 1.800 -4.628 -5.111 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.078 -4.256 -6.801 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 1.072 -6.310 -6.875 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 2.713 -6.735 -6.974 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 1.881 -6.897 -5.502 1.00 0.80 H new ATOM 488 N LEU A 81 3.281 -2.555 -1.432 1.00 0.20 N ATOM 489 CA LEU A 81 2.887 -1.971 -0.156 1.00 0.18 C ATOM 490 C LEU A 81 1.556 -2.570 0.292 1.00 0.19 C ATOM 491 O LEU A 81 0.498 -2.022 -0.007 1.00 0.20 O ATOM 492 CB LEU A 81 2.712 -0.458 -0.333 1.00 0.19 C ATOM 493 CG LEU A 81 3.012 0.426 0.883 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.142 1.664 0.849 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.817 -0.328 2.189 1.00 0.20 C ATOM 0 H LEU A 81 2.647 -2.334 -2.200 1.00 0.20 H new ATOM 0 HA LEU A 81 3.653 -2.178 0.591 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.355 -0.136 -1.152 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.684 -0.270 -0.643 1.00 0.19 H new ATOM 0 HG LEU A 81 4.060 0.723 0.833 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.361 2.287 1.716 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.345 2.227 -0.062 1.00 0.23 H new ATOM 0 HD13 LEU A 81 1.092 1.372 0.868 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.039 0.332 3.027 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.785 -0.670 2.261 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.487 -1.187 2.217 1.00 0.20 H new ATOM 507 N PRO A 82 1.597 -3.699 1.000 1.00 0.22 N ATOM 508 CA PRO A 82 0.391 -4.371 1.505 1.00 0.23 C ATOM 509 C PRO A 82 -0.419 -3.517 2.477 1.00 0.20 C ATOM 510 O PRO A 82 0.006 -3.264 3.601 1.00 0.19 O ATOM 511 CB PRO A 82 0.950 -5.601 2.214 1.00 0.28 C ATOM 512 CG PRO A 82 2.271 -5.825 1.588 1.00 0.31 C ATOM 513 CD PRO A 82 2.812 -4.454 1.319 1.00 0.27 C ATOM 0 HA PRO A 82 -0.307 -4.595 0.698 1.00 0.23 H new ATOM 0 HB2 PRO A 82 1.043 -5.432 3.287 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.298 -6.465 2.083 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.931 -6.387 2.249 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.178 -6.400 0.667 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.331 -4.044 2.185 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.522 -4.451 0.492 1.00 0.27 H new ATOM 521 N TYR A 83 -1.600 -3.109 2.031 1.00 0.22 N ATOM 522 CA TYR A 83 -2.464 -2.227 2.794 1.00 0.21 C ATOM 523 C TYR A 83 -3.832 -2.866 3.042 1.00 0.21 C ATOM 524 O TYR A 83 -4.464 -3.378 2.117 1.00 0.22 O ATOM 525 CB TYR A 83 -2.612 -0.911 2.013 1.00 0.27 C ATOM 526 CG TYR A 83 -3.825 -0.085 2.370 1.00 0.41 C ATOM 527 CD1 TYR A 83 -3.991 0.415 3.647 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.795 0.202 1.419 1.00 0.62 C ATOM 529 CE1 TYR A 83 -5.094 1.181 3.974 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.902 0.964 1.735 1.00 0.82 C ATOM 531 CZ TYR A 83 -6.045 1.452 3.015 1.00 0.86 C ATOM 532 OH TYR A 83 -7.142 2.216 3.341 1.00 1.10 O ATOM 0 H TYR A 83 -1.984 -3.383 1.127 1.00 0.22 H new ATOM 0 HA TYR A 83 -2.021 -2.037 3.772 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.720 -0.307 2.177 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -2.649 -1.141 0.948 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -3.248 0.204 4.401 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -4.682 -0.178 0.414 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -5.210 1.565 4.977 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.650 1.176 0.985 1.00 0.82 H new ATOM 0 HH TYR A 83 -6.900 2.851 4.048 1.00 1.10 H new ATOM 542 N ASN A 84 -4.269 -2.861 4.300 1.00 0.27 N ATOM 543 CA ASN A 84 -5.637 -3.243 4.641 1.00 0.31 C ATOM 544 C ASN A 84 -6.437 -1.983 4.878 1.00 0.32 C ATOM 545 O ASN A 84 -5.957 -1.057 5.524 1.00 0.39 O ATOM 546 CB ASN A 84 -5.714 -4.097 5.911 1.00 0.44 C ATOM 547 CG ASN A 84 -4.816 -5.307 5.888 1.00 1.14 C ATOM 548 OD1 ASN A 84 -3.700 -5.264 6.397 1.00 1.98 O ATOM 549 ND2 ASN A 84 -5.290 -6.390 5.291 1.00 2.00 N ATOM 0 H ASN A 84 -3.695 -2.596 5.100 1.00 0.27 H new ATOM 0 HA ASN A 84 -6.029 -3.835 3.814 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.452 -3.479 6.769 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -6.744 -4.424 6.056 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -4.721 -7.235 5.241 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -6.224 -6.379 4.882 1.00 2.00 H new ATOM 556 N THR A 85 -7.663 -1.959 4.391 1.00 0.32 N ATOM 557 CA THR A 85 -8.480 -0.755 4.425 1.00 0.34 C ATOM 558 C THR A 85 -8.848 -0.344 5.857 1.00 0.35 C ATOM 559 O THR A 85 -9.389 0.739 6.085 1.00 0.40 O ATOM 560 CB THR A 85 -9.747 -0.957 3.587 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.427 -2.139 4.016 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.387 -1.093 2.117 1.00 0.41 C ATOM 0 H THR A 85 -8.120 -2.764 3.964 1.00 0.32 H new ATOM 0 HA THR A 85 -7.888 0.055 4.000 1.00 0.34 H new ATOM 0 HB THR A 85 -10.396 -0.091 3.720 1.00 0.37 H new ATOM 0 HG1 THR A 85 -11.237 -2.263 3.479 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.295 -1.236 1.532 1.00 0.41 H new ATOM 0 HG22 THR A 85 -8.878 -0.189 1.782 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.729 -1.951 1.981 1.00 0.41 H new ATOM 570 N SER A 86 -8.537 -1.208 6.813 1.00 0.33 N ATOM 571 CA SER A 86 -8.801 -0.945 8.214 1.00 0.37 C ATOM 572 C SER A 86 -7.526 -0.524 8.949 1.00 0.31 C ATOM 573 O SER A 86 -7.519 -0.388 10.177 1.00 0.33 O ATOM 574 CB SER A 86 -9.389 -2.202 8.851 1.00 0.49 C ATOM 575 OG SER A 86 -8.617 -3.348 8.518 1.00 1.30 O ATOM 0 H SER A 86 -8.095 -2.110 6.636 1.00 0.33 H new ATOM 0 HA SER A 86 -9.512 -0.122 8.292 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.423 -2.084 9.934 1.00 0.49 H new ATOM 0 HB3 SER A 86 -10.416 -2.340 8.513 1.00 0.49 H new ATOM 0 HG SER A 86 -9.011 -4.141 8.938 1.00 1.30 H new ATOM 581 N ASP A 87 -6.452 -0.317 8.200 1.00 0.29 N ATOM 582 CA ASP A 87 -5.150 -0.024 8.794 1.00 0.28 C ATOM 583 C ASP A 87 -4.730 1.418 8.545 1.00 0.20 C ATOM 584 O ASP A 87 -5.173 2.055 7.586 1.00 0.22 O ATOM 585 CB ASP A 87 -4.090 -0.990 8.264 1.00 0.38 C ATOM 586 CG ASP A 87 -4.157 -2.344 8.942 1.00 0.93 C ATOM 587 OD1 ASP A 87 -5.199 -3.022 8.838 1.00 1.37 O ATOM 588 OD2 ASP A 87 -3.168 -2.733 9.593 1.00 1.55 O ATOM 0 H ASP A 87 -6.454 -0.346 7.180 1.00 0.29 H new ATOM 0 HA ASP A 87 -5.242 -0.159 9.872 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -4.222 -1.117 7.189 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.100 -0.559 8.415 1.00 0.38 H new ATOM 593 N ASP A 88 -3.889 1.930 9.436 1.00 0.19 N ATOM 594 CA ASP A 88 -3.456 3.325 9.389 1.00 0.14 C ATOM 595 C ASP A 88 -2.345 3.526 8.374 1.00 0.12 C ATOM 596 O ASP A 88 -1.455 2.684 8.257 1.00 0.15 O ATOM 597 CB ASP A 88 -2.962 3.797 10.757 1.00 0.18 C ATOM 598 CG ASP A 88 -4.044 3.777 11.817 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.405 2.680 12.297 1.00 0.39 O ATOM 600 OD2 ASP A 88 -4.528 4.864 12.192 1.00 0.41 O ATOM 0 H ASP A 88 -3.489 1.396 10.207 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.325 3.913 9.093 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.136 3.162 11.077 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.569 4.810 10.666 1.00 0.18 H new ATOM 605 N PRO A 89 -2.362 4.653 7.653 1.00 0.11 N ATOM 606 CA PRO A 89 -1.399 4.930 6.583 1.00 0.11 C ATOM 607 C PRO A 89 0.043 4.818 7.047 1.00 0.10 C ATOM 608 O PRO A 89 0.810 3.997 6.538 1.00 0.11 O ATOM 609 CB PRO A 89 -1.710 6.375 6.174 1.00 0.13 C ATOM 610 CG PRO A 89 -2.561 6.925 7.269 1.00 0.15 C ATOM 611 CD PRO A 89 -3.312 5.759 7.827 1.00 0.13 C ATOM 0 HA PRO A 89 -1.494 4.211 5.769 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.795 6.956 6.059 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.231 6.409 5.217 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.951 7.401 8.037 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.244 7.684 6.889 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.572 5.909 8.875 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.243 5.582 7.289 1.00 0.13 H new ATOM 619 N TRP A 90 0.395 5.627 8.035 1.00 0.12 N ATOM 620 CA TRP A 90 1.766 5.713 8.506 1.00 0.14 C ATOM 621 C TRP A 90 2.239 4.382 9.078 1.00 0.13 C ATOM 622 O TRP A 90 3.425 4.109 9.096 1.00 0.14 O ATOM 623 CB TRP A 90 1.915 6.841 9.534 1.00 0.19 C ATOM 624 CG TRP A 90 1.175 6.612 10.816 1.00 0.95 C ATOM 625 CD1 TRP A 90 -0.178 6.640 11.009 1.00 1.84 C ATOM 626 CD2 TRP A 90 1.758 6.343 12.093 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.470 6.387 12.326 1.00 2.31 N ATOM 628 CE2 TRP A 90 0.703 6.205 13.013 1.00 2.19 C ATOM 629 CE3 TRP A 90 3.074 6.197 12.548 1.00 2.57 C ATOM 630 CZ2 TRP A 90 0.920 5.931 14.360 1.00 2.98 C ATOM 631 CZ3 TRP A 90 3.289 5.928 13.886 1.00 3.51 C ATOM 632 CH2 TRP A 90 2.217 5.797 14.777 1.00 3.56 C ATOM 0 H TRP A 90 -0.257 6.237 8.528 1.00 0.12 H new ATOM 0 HA TRP A 90 2.401 5.946 7.652 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.973 6.974 9.758 1.00 0.19 H new ATOM 0 HB3 TRP A 90 1.564 7.772 9.088 1.00 0.19 H new ATOM 0 HD1 TRP A 90 -0.910 6.833 10.238 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -1.406 6.342 12.728 1.00 2.31 H new ATOM 0 HE3 TRP A 90 3.906 6.293 11.866 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 0.096 5.828 15.051 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 4.300 5.817 14.250 1.00 3.51 H new ATOM 0 HH2 TRP A 90 2.418 5.585 15.817 1.00 3.56 H new ATOM 643 N LEU A 91 1.311 3.552 9.536 1.00 0.13 N ATOM 644 CA LEU A 91 1.668 2.237 10.052 1.00 0.15 C ATOM 645 C LEU A 91 1.945 1.277 8.905 1.00 0.15 C ATOM 646 O LEU A 91 3.014 0.668 8.830 1.00 0.18 O ATOM 647 CB LEU A 91 0.549 1.673 10.928 1.00 0.17 C ATOM 648 CG LEU A 91 0.245 2.476 12.189 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.824 1.783 13.020 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.519 2.665 12.993 1.00 0.33 C ATOM 0 H LEU A 91 0.313 3.763 9.561 1.00 0.13 H new ATOM 0 HA LEU A 91 2.567 2.347 10.658 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.360 1.607 10.331 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.814 0.656 11.219 1.00 0.17 H new ATOM 0 HG LEU A 91 -0.138 3.456 11.904 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -1.027 2.371 13.915 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.737 1.689 12.433 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.475 0.792 13.309 1.00 0.24 H new ATOM 0 HD21 LEU A 91 1.299 3.239 13.893 1.00 0.33 H new ATOM 0 HD22 LEU A 91 1.921 1.691 13.273 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.253 3.201 12.391 1.00 0.33 H new ATOM 662 N THR A 92 0.969 1.158 8.014 1.00 0.14 N ATOM 663 CA THR A 92 1.075 0.295 6.849 1.00 0.16 C ATOM 664 C THR A 92 2.315 0.634 6.025 1.00 0.14 C ATOM 665 O THR A 92 3.080 -0.249 5.625 1.00 0.15 O ATOM 666 CB THR A 92 -0.181 0.438 5.967 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.343 0.044 6.704 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.065 -0.389 4.699 1.00 0.20 C ATOM 0 H THR A 92 0.082 1.658 8.080 1.00 0.14 H new ATOM 0 HA THR A 92 1.161 -0.733 7.200 1.00 0.16 H new ATOM 0 HB THR A 92 -0.272 1.485 5.678 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.601 0.764 7.317 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.967 -0.265 4.100 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.800 -0.056 4.125 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.056 -1.440 4.960 1.00 0.20 H new ATOM 676 N ALA A 93 2.522 1.923 5.813 1.00 0.12 N ATOM 677 CA ALA A 93 3.615 2.401 5.000 1.00 0.12 C ATOM 678 C ALA A 93 4.938 2.180 5.710 1.00 0.11 C ATOM 679 O ALA A 93 5.934 1.816 5.091 1.00 0.11 O ATOM 680 CB ALA A 93 3.407 3.870 4.695 1.00 0.12 C ATOM 0 H ALA A 93 1.936 2.662 6.201 1.00 0.12 H new ATOM 0 HA ALA A 93 3.641 1.844 4.063 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.231 4.234 4.081 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.468 4.000 4.157 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.372 4.434 5.627 1.00 0.12 H new ATOM 686 N TYR A 94 4.924 2.391 7.018 1.00 0.11 N ATOM 687 CA TYR A 94 6.102 2.188 7.845 1.00 0.12 C ATOM 688 C TYR A 94 6.522 0.728 7.793 1.00 0.15 C ATOM 689 O TYR A 94 7.707 0.412 7.680 1.00 0.15 O ATOM 690 CB TYR A 94 5.801 2.574 9.288 1.00 0.15 C ATOM 691 CG TYR A 94 7.038 2.781 10.123 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.735 1.694 10.618 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.503 4.053 10.417 1.00 0.20 C ATOM 694 CE1 TYR A 94 8.866 1.859 11.387 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.639 4.231 11.185 1.00 0.26 C ATOM 696 CZ TYR A 94 9.314 3.127 11.669 1.00 0.30 C ATOM 697 OH TYR A 94 10.442 3.292 12.435 1.00 0.36 O ATOM 0 H TYR A 94 4.101 2.706 7.532 1.00 0.11 H new ATOM 0 HA TYR A 94 6.909 2.814 7.466 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.209 3.489 9.295 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.190 1.796 9.744 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.386 0.696 10.397 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.972 4.915 10.042 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.397 0.998 11.766 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.996 5.226 11.405 1.00 0.26 H new ATOM 0 HH TYR A 94 10.628 4.248 12.542 1.00 0.36 H new ATOM 707 N ASN A 95 5.528 -0.155 7.885 1.00 0.17 N ATOM 708 CA ASN A 95 5.751 -1.596 7.825 1.00 0.21 C ATOM 709 C ASN A 95 6.539 -1.960 6.578 1.00 0.20 C ATOM 710 O ASN A 95 7.570 -2.622 6.656 1.00 0.22 O ATOM 711 CB ASN A 95 4.412 -2.338 7.814 1.00 0.27 C ATOM 712 CG ASN A 95 4.571 -3.842 7.927 1.00 1.06 C ATOM 713 OD1 ASN A 95 5.495 -4.340 8.569 1.00 1.64 O ATOM 714 ND2 ASN A 95 3.668 -4.580 7.300 1.00 1.91 N ATOM 0 H ASN A 95 4.550 0.109 8.003 1.00 0.17 H new ATOM 0 HA ASN A 95 6.321 -1.891 8.706 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.797 -1.980 8.639 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.879 -2.102 6.893 1.00 0.27 H new ATOM 0 HD21 ASN A 95 3.724 -5.598 7.340 1.00 1.91 H new ATOM 0 HD22 ASN A 95 2.916 -4.131 6.777 1.00 1.91 H new ATOM 721 N PHE A 96 6.061 -1.502 5.431 1.00 0.18 N ATOM 722 CA PHE A 96 6.748 -1.746 4.170 1.00 0.18 C ATOM 723 C PHE A 96 8.088 -1.016 4.114 1.00 0.15 C ATOM 724 O PHE A 96 9.081 -1.557 3.616 1.00 0.17 O ATOM 725 CB PHE A 96 5.858 -1.327 2.999 1.00 0.18 C ATOM 726 CG PHE A 96 6.593 -1.196 1.699 1.00 0.20 C ATOM 727 CD1 PHE A 96 7.194 -2.293 1.104 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.691 0.035 1.078 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.878 -2.160 -0.087 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.372 0.174 -0.108 1.00 0.25 C ATOM 731 CZ PHE A 96 7.967 -0.922 -0.692 1.00 0.29 C ATOM 0 H PHE A 96 5.201 -0.960 5.346 1.00 0.18 H new ATOM 0 HA PHE A 96 6.952 -2.814 4.096 1.00 0.18 H new ATOM 0 HB2 PHE A 96 5.059 -2.059 2.882 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.385 -0.374 3.236 1.00 0.18 H new ATOM 0 HD1 PHE A 96 7.127 -3.262 1.577 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.227 0.899 1.530 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.342 -3.021 -0.544 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.440 1.142 -0.582 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.503 -0.813 -1.623 1.00 0.29 H new ATOM 741 N LEU A 97 8.117 0.195 4.643 1.00 0.12 N ATOM 742 CA LEU A 97 9.318 1.010 4.612 1.00 0.12 C ATOM 743 C LEU A 97 10.457 0.339 5.366 1.00 0.14 C ATOM 744 O LEU A 97 11.584 0.299 4.886 1.00 0.20 O ATOM 745 CB LEU A 97 9.045 2.388 5.199 1.00 0.10 C ATOM 746 CG LEU A 97 9.573 3.543 4.363 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.839 3.589 3.036 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.418 4.853 5.100 1.00 0.10 C ATOM 0 H LEU A 97 7.319 0.636 5.101 1.00 0.12 H new ATOM 0 HA LEU A 97 9.616 1.122 3.570 1.00 0.12 H new ATOM 0 HB2 LEU A 97 7.969 2.509 5.325 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.491 2.441 6.192 1.00 0.10 H new ATOM 0 HG LEU A 97 10.636 3.386 4.178 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.219 4.418 2.439 1.00 0.13 H new ATOM 0 HD12 LEU A 97 8.997 2.653 2.500 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.773 3.730 3.215 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.802 5.665 4.483 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.364 5.028 5.314 1.00 0.10 H new ATOM 0 HD23 LEU A 97 9.976 4.812 6.035 1.00 0.10 H new ATOM 760 N GLN A 98 10.164 -0.195 6.542 1.00 0.19 N ATOM 761 CA GLN A 98 11.182 -0.885 7.323 1.00 0.26 C ATOM 762 C GLN A 98 11.454 -2.271 6.740 1.00 0.27 C ATOM 763 O GLN A 98 12.544 -2.816 6.896 1.00 0.33 O ATOM 764 CB GLN A 98 10.762 -0.999 8.791 1.00 0.34 C ATOM 765 CG GLN A 98 9.564 -1.899 9.017 1.00 1.08 C ATOM 766 CD GLN A 98 9.213 -2.052 10.484 1.00 1.95 C ATOM 767 OE1 GLN A 98 7.942 -2.284 10.771 1.00 2.43 O flip ATOM 768 NE2 GLN A 98 10.079 -1.965 11.354 1.00 2.80 N flip ATOM 0 H GLN A 98 9.240 -0.165 6.974 1.00 0.19 H new ATOM 0 HA GLN A 98 12.100 -0.299 7.276 1.00 0.26 H new ATOM 0 HB2 GLN A 98 11.603 -1.377 9.371 1.00 0.34 H new ATOM 0 HB3 GLN A 98 10.534 -0.004 9.172 1.00 0.34 H new ATOM 0 HG2 GLN A 98 8.705 -1.494 8.483 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.768 -2.882 8.593 1.00 1.08 H new ATOM 0 HE21 GLN A 98 11.048 -1.785 11.092 1.00 2.80 H new ATOM 0 HE22 GLN A 98 9.827 -2.073 12.337 1.00 2.80 H new ATOM 777 N LYS A 99 10.458 -2.822 6.054 1.00 0.27 N ATOM 778 CA LYS A 99 10.572 -4.141 5.440 1.00 0.31 C ATOM 779 C LYS A 99 11.566 -4.131 4.283 1.00 0.30 C ATOM 780 O LYS A 99 12.411 -5.023 4.164 1.00 0.35 O ATOM 781 CB LYS A 99 9.210 -4.584 4.919 1.00 0.34 C ATOM 782 CG LYS A 99 9.266 -5.896 4.164 1.00 0.42 C ATOM 783 CD LYS A 99 8.480 -5.808 2.872 1.00 0.47 C ATOM 784 CE LYS A 99 8.539 -7.105 2.084 1.00 0.79 C ATOM 785 NZ LYS A 99 8.047 -8.257 2.876 1.00 1.30 N ATOM 0 H LYS A 99 9.555 -2.371 5.908 1.00 0.27 H new ATOM 0 HA LYS A 99 10.930 -4.835 6.201 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.520 -4.682 5.757 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.808 -3.811 4.264 1.00 0.34 H new ATOM 0 HG2 LYS A 99 10.303 -6.152 3.947 1.00 0.42 H new ATOM 0 HG3 LYS A 99 8.864 -6.696 4.786 1.00 0.42 H new ATOM 0 HD2 LYS A 99 7.441 -5.566 3.095 1.00 0.47 H new ATOM 0 HD3 LYS A 99 8.873 -4.995 2.262 1.00 0.47 H new ATOM 0 HE2 LYS A 99 7.942 -7.006 1.178 1.00 0.79 H new ATOM 0 HE3 LYS A 99 9.566 -7.293 1.770 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 7.751 -9.019 2.233 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 8.808 -8.602 3.496 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 7.237 -7.959 3.456 1.00 1.30 H new ATOM 799 N ASN A 100 11.477 -3.111 3.442 1.00 0.26 N ATOM 800 CA ASN A 100 12.327 -3.030 2.262 1.00 0.29 C ATOM 801 C ASN A 100 13.541 -2.159 2.552 1.00 0.28 C ATOM 802 O ASN A 100 14.393 -1.935 1.690 1.00 0.36 O ATOM 803 CB ASN A 100 11.553 -2.464 1.070 1.00 0.33 C ATOM 804 CG ASN A 100 12.095 -2.961 -0.258 1.00 0.52 C ATOM 805 OD1 ASN A 100 13.072 -2.258 -0.805 1.00 1.13 O flip ATOM 806 ND2 ASN A 100 11.644 -3.979 -0.784 1.00 1.10 N flip ATOM 0 H ASN A 100 10.829 -2.331 3.553 1.00 0.26 H new ATOM 0 HA ASN A 100 12.659 -4.037 2.010 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.502 -2.741 1.157 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.599 -1.375 1.094 1.00 0.33 H new ATOM 0 HD21 ASN A 100 10.890 -4.495 -0.332 1.00 1.10 H new ATOM 0 HD22 ASN A 100 12.025 -4.306 -1.672 1.00 1.10 H new ATOM 813 N ASP A 101 13.595 -1.677 3.791 1.00 0.25 N ATOM 814 CA ASP A 101 14.645 -0.770 4.257 1.00 0.27 C ATOM 815 C ASP A 101 14.674 0.492 3.398 1.00 0.24 C ATOM 816 O ASP A 101 15.670 0.798 2.743 1.00 0.28 O ATOM 817 CB ASP A 101 16.018 -1.449 4.252 1.00 0.38 C ATOM 818 CG ASP A 101 16.993 -0.781 5.205 1.00 1.09 C ATOM 819 OD1 ASP A 101 17.356 0.390 4.954 1.00 1.17 O ATOM 820 OD2 ASP A 101 17.404 -1.411 6.199 1.00 2.01 O ATOM 0 H ASP A 101 12.906 -1.906 4.507 1.00 0.25 H new ATOM 0 HA ASP A 101 14.415 -0.495 5.286 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.904 -2.497 4.528 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.428 -1.428 3.242 1.00 0.38 H new ATOM 825 N LEU A 102 13.567 1.217 3.396 1.00 0.20 N ATOM 826 CA LEU A 102 13.458 2.445 2.630 1.00 0.20 C ATOM 827 C LEU A 102 13.724 3.642 3.521 1.00 0.19 C ATOM 828 O LEU A 102 13.771 3.528 4.750 1.00 0.22 O ATOM 829 CB LEU A 102 12.056 2.603 2.028 1.00 0.19 C ATOM 830 CG LEU A 102 11.662 1.640 0.901 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.834 0.798 0.441 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.498 0.765 1.331 1.00 0.23 C ATOM 0 H LEU A 102 12.727 0.973 3.920 1.00 0.20 H new ATOM 0 HA LEU A 102 14.194 2.393 1.828 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.329 2.496 2.833 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.964 3.621 1.649 1.00 0.19 H new ATOM 0 HG LEU A 102 11.347 2.242 0.049 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.511 0.130 -0.358 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.627 1.449 0.072 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.209 0.208 1.278 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.232 0.088 0.519 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.784 0.185 2.208 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.641 1.393 1.575 1.00 0.23 H new ATOM 844 N ASN A 103 13.899 4.782 2.888 1.00 0.20 N ATOM 845 CA ASN A 103 14.083 6.033 3.591 1.00 0.21 C ATOM 846 C ASN A 103 12.748 6.488 4.170 1.00 0.18 C ATOM 847 O ASN A 103 11.728 6.469 3.482 1.00 0.16 O ATOM 848 CB ASN A 103 14.617 7.087 2.621 1.00 0.26 C ATOM 849 CG ASN A 103 15.294 8.260 3.308 1.00 0.35 C ATOM 850 OD1 ASN A 103 15.881 8.119 4.376 1.00 0.87 O ATOM 851 ND2 ASN A 103 15.229 9.426 2.684 1.00 0.88 N ATOM 0 H ASN A 103 13.918 4.868 1.872 1.00 0.20 H new ATOM 0 HA ASN A 103 14.799 5.898 4.402 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.327 6.616 1.941 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.793 7.460 2.013 1.00 0.26 H new ATOM 0 HD21 ASN A 103 15.677 10.247 3.090 1.00 0.88 H new ATOM 0 HD22 ASN A 103 14.731 9.503 1.797 1.00 0.88 H new ATOM 858 N PRO A 104 12.743 6.906 5.447 1.00 0.21 N ATOM 859 CA PRO A 104 11.528 7.346 6.161 1.00 0.21 C ATOM 860 C PRO A 104 10.813 8.494 5.450 1.00 0.22 C ATOM 861 O PRO A 104 9.659 8.802 5.746 1.00 0.23 O ATOM 862 CB PRO A 104 12.057 7.792 7.527 1.00 0.28 C ATOM 863 CG PRO A 104 13.338 7.050 7.690 1.00 0.32 C ATOM 864 CD PRO A 104 13.930 6.976 6.313 1.00 0.28 C ATOM 0 HA PRO A 104 10.782 6.553 6.222 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.216 8.870 7.559 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.354 7.550 8.324 1.00 0.28 H new ATOM 0 HG2 PRO A 104 14.007 7.566 8.379 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.167 6.054 8.099 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.542 7.850 6.089 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.569 6.101 6.194 1.00 0.28 H new ATOM 872 N MET A 105 11.512 9.122 4.514 1.00 0.24 N ATOM 873 CA MET A 105 10.946 10.191 3.701 1.00 0.29 C ATOM 874 C MET A 105 9.825 9.657 2.805 1.00 0.26 C ATOM 875 O MET A 105 8.938 10.399 2.385 1.00 0.34 O ATOM 876 CB MET A 105 12.043 10.818 2.844 1.00 0.35 C ATOM 877 CG MET A 105 11.584 12.008 2.016 1.00 0.44 C ATOM 878 SD MET A 105 12.900 12.679 0.980 1.00 0.92 S ATOM 879 CE MET A 105 14.049 13.267 2.224 1.00 2.08 C ATOM 0 H MET A 105 12.485 8.906 4.297 1.00 0.24 H new ATOM 0 HA MET A 105 10.524 10.947 4.364 1.00 0.29 H new ATOM 0 HB2 MET A 105 12.859 11.135 3.493 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.445 10.057 2.175 1.00 0.35 H new ATOM 0 HG2 MET A 105 10.748 11.707 1.385 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.216 12.789 2.681 1.00 0.44 H new ATOM 0 HE1 MET A 105 14.742 13.977 1.773 1.00 2.08 H new ATOM 0 HE2 MET A 105 13.497 13.758 3.026 1.00 2.08 H new ATOM 0 HE3 MET A 105 14.607 12.424 2.631 1.00 2.08 H new ATOM 889 N PHE A 106 9.856 8.357 2.537 1.00 0.20 N ATOM 890 CA PHE A 106 8.896 7.737 1.635 1.00 0.19 C ATOM 891 C PHE A 106 7.604 7.429 2.365 1.00 0.16 C ATOM 892 O PHE A 106 6.551 7.314 1.747 1.00 0.17 O ATOM 893 CB PHE A 106 9.471 6.455 1.044 1.00 0.19 C ATOM 894 CG PHE A 106 10.597 6.687 0.078 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.380 7.372 -1.108 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.875 6.225 0.355 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.413 7.591 -1.999 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.910 6.444 -0.533 1.00 0.31 C ATOM 899 CZ PHE A 106 12.680 7.126 -1.710 1.00 0.36 C ATOM 0 H PHE A 106 10.538 7.711 2.934 1.00 0.20 H new ATOM 0 HA PHE A 106 8.687 8.438 0.827 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.825 5.819 1.855 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.675 5.911 0.536 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.391 7.739 -1.338 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.063 5.689 1.274 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.229 8.125 -2.920 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.901 6.081 -0.306 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.490 7.296 -2.404 1.00 0.36 H new ATOM 909 N LEU A 107 7.704 7.330 3.685 1.00 0.14 N ATOM 910 CA LEU A 107 6.579 6.968 4.549 1.00 0.12 C ATOM 911 C LEU A 107 5.362 7.840 4.274 1.00 0.13 C ATOM 912 O LEU A 107 4.242 7.343 4.219 1.00 0.14 O ATOM 913 CB LEU A 107 7.023 7.086 6.015 1.00 0.13 C ATOM 914 CG LEU A 107 5.939 6.957 7.087 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.192 5.657 6.930 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.561 7.020 8.469 1.00 0.15 C ATOM 0 H LEU A 107 8.572 7.499 4.193 1.00 0.14 H new ATOM 0 HA LEU A 107 6.283 5.940 4.339 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.776 6.321 6.202 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.512 8.052 6.143 1.00 0.13 H new ATOM 0 HG LEU A 107 5.239 7.784 6.968 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.425 5.583 7.701 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.723 5.624 5.947 1.00 0.12 H new ATOM 0 HD13 LEU A 107 5.887 4.824 7.029 1.00 0.12 H new ATOM 0 HD21 LEU A 107 5.780 6.927 9.224 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.276 6.205 8.584 1.00 0.15 H new ATOM 0 HD23 LEU A 107 7.075 7.973 8.594 1.00 0.15 H new ATOM 928 N ASP A 108 5.587 9.125 4.074 1.00 0.17 N ATOM 929 CA ASP A 108 4.494 10.048 3.803 1.00 0.19 C ATOM 930 C ASP A 108 3.856 9.756 2.449 1.00 0.17 C ATOM 931 O ASP A 108 2.635 9.755 2.314 1.00 0.18 O ATOM 932 CB ASP A 108 5.002 11.488 3.846 1.00 0.28 C ATOM 933 CG ASP A 108 3.950 12.495 3.423 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.107 12.876 4.265 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.949 12.902 2.244 1.00 1.63 O ATOM 0 H ASP A 108 6.512 9.555 4.093 1.00 0.17 H new ATOM 0 HA ASP A 108 3.734 9.914 4.573 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.335 11.721 4.857 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.871 11.582 3.194 1.00 0.28 H new ATOM 940 N GLN A 109 4.695 9.484 1.460 1.00 0.20 N ATOM 941 CA GLN A 109 4.241 9.226 0.101 1.00 0.20 C ATOM 942 C GLN A 109 3.328 8.000 0.045 1.00 0.17 C ATOM 943 O GLN A 109 2.182 8.084 -0.410 1.00 0.19 O ATOM 944 CB GLN A 109 5.463 9.017 -0.801 1.00 0.26 C ATOM 945 CG GLN A 109 5.140 8.324 -2.106 1.00 0.43 C ATOM 946 CD GLN A 109 6.370 7.838 -2.845 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.454 8.415 -2.727 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.208 6.771 -3.619 1.00 0.53 N ATOM 0 H GLN A 109 5.707 9.436 1.576 1.00 0.20 H new ATOM 0 HA GLN A 109 3.664 10.083 -0.247 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.916 9.985 -1.016 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.206 8.430 -0.262 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.485 7.476 -1.907 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.587 9.010 -2.747 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.293 6.325 -3.687 1.00 0.53 H new ATOM 0 HE22 GLN A 109 6.998 6.398 -4.145 1.00 0.53 H new ATOM 957 N VAL A 110 3.829 6.877 0.542 1.00 0.14 N ATOM 958 CA VAL A 110 3.075 5.630 0.541 1.00 0.14 C ATOM 959 C VAL A 110 1.811 5.753 1.384 1.00 0.13 C ATOM 960 O VAL A 110 0.739 5.298 0.987 1.00 0.15 O ATOM 961 CB VAL A 110 3.936 4.452 1.044 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.669 3.826 -0.111 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.944 4.905 2.074 1.00 0.14 C ATOM 0 H VAL A 110 4.760 6.804 0.953 1.00 0.14 H new ATOM 0 HA VAL A 110 2.787 5.427 -0.490 1.00 0.14 H new ATOM 0 HB VAL A 110 3.267 3.726 1.506 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.275 2.995 0.250 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.949 3.459 -0.843 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.314 4.570 -0.578 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.533 4.051 2.407 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.604 5.652 1.633 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.423 5.340 2.927 1.00 0.14 H new ATOM 973 N ALA A 111 1.940 6.410 2.529 1.00 0.11 N ATOM 974 CA ALA A 111 0.832 6.562 3.463 1.00 0.10 C ATOM 975 C ALA A 111 -0.280 7.440 2.895 1.00 0.10 C ATOM 976 O ALA A 111 -1.461 7.129 3.043 1.00 0.10 O ATOM 977 CB ALA A 111 1.329 7.134 4.777 1.00 0.10 C ATOM 0 H ALA A 111 2.808 6.849 2.835 1.00 0.11 H new ATOM 0 HA ALA A 111 0.412 5.571 3.635 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.492 7.243 5.466 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.070 6.462 5.209 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.783 8.109 4.601 1.00 0.10 H new ATOM 983 N LYS A 112 0.094 8.540 2.254 1.00 0.13 N ATOM 984 CA LYS A 112 -0.887 9.448 1.674 1.00 0.16 C ATOM 985 C LYS A 112 -1.649 8.787 0.532 1.00 0.17 C ATOM 986 O LYS A 112 -2.821 9.097 0.303 1.00 0.20 O ATOM 987 CB LYS A 112 -0.215 10.738 1.198 1.00 0.20 C ATOM 988 CG LYS A 112 0.164 11.670 2.340 1.00 0.32 C ATOM 989 CD LYS A 112 -1.062 12.169 3.089 1.00 0.56 C ATOM 990 CE LYS A 112 -1.986 12.972 2.183 1.00 0.97 C ATOM 991 NZ LYS A 112 -1.342 14.213 1.674 1.00 1.37 N ATOM 0 H LYS A 112 1.065 8.824 2.123 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.607 9.700 2.453 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.681 10.486 0.630 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.887 11.261 0.518 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.825 11.148 3.031 1.00 0.32 H new ATOM 0 HG3 LYS A 112 0.721 12.520 1.946 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -1.606 11.320 3.504 1.00 0.56 H new ATOM 0 HD3 LYS A 112 -0.748 12.788 3.930 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -2.292 12.353 1.340 1.00 0.97 H new ATOM 0 HE3 LYS A 112 -2.891 13.234 2.731 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 -2.055 14.807 1.205 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 -0.922 14.737 2.468 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 -0.597 13.963 0.992 1.00 1.37 H new ATOM 1005 N PHE A 113 -0.991 7.881 -0.182 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.676 7.093 -1.197 1.00 0.21 C ATOM 1007 C PHE A 113 -2.661 6.140 -0.522 1.00 0.20 C ATOM 1008 O PHE A 113 -3.820 6.032 -0.934 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.676 6.308 -2.053 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.249 5.869 -3.369 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.114 4.788 -3.441 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -0.928 6.543 -4.535 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.649 4.391 -4.652 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.458 6.151 -5.749 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.321 5.073 -5.807 1.00 0.47 C ATOM 0 H PHE A 113 0.003 7.676 -0.079 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.220 7.769 -1.857 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.203 6.926 -2.234 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.341 5.432 -1.498 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.373 4.250 -2.541 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.254 7.386 -4.495 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.323 3.548 -4.695 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.199 6.686 -6.651 1.00 0.45 H new ATOM 0 HZ PHE A 113 -2.738 4.765 -6.754 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.185 5.472 0.529 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.015 4.606 1.360 1.00 0.18 C ATOM 1027 C ILE A 114 -4.317 5.299 1.751 1.00 0.17 C ATOM 1028 O ILE A 114 -5.409 4.771 1.532 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.250 4.221 2.636 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.197 3.160 2.324 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.207 3.736 3.711 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.039 3.171 3.290 1.00 0.17 C ATOM 0 H ILE A 114 -1.211 5.518 0.827 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.254 3.714 0.781 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.741 5.107 3.015 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.666 2.176 2.340 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.820 3.317 1.313 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.644 3.469 4.605 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.916 4.528 3.951 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.749 2.862 3.349 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.673 2.394 3.013 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.453 4.143 3.257 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.405 2.984 4.299 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.181 6.486 2.328 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.318 7.269 2.772 1.00 0.17 C ATOM 1046 C ILE A 115 -6.304 7.530 1.643 1.00 0.21 C ATOM 1047 O ILE A 115 -7.494 7.262 1.783 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.864 8.611 3.367 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.172 8.372 4.703 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -6.052 9.544 3.542 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.317 9.526 5.168 1.00 0.22 C ATOM 0 H ILE A 115 -3.279 6.929 2.500 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.820 6.682 3.541 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.159 9.083 2.682 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -4.928 8.166 5.460 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.549 7.481 4.623 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.713 10.490 3.964 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.518 9.726 2.573 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.778 9.086 4.214 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.860 9.277 6.126 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.536 9.720 4.432 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -3.937 10.415 5.282 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.808 8.030 0.518 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.692 8.463 -0.559 1.00 0.31 C ATOM 1065 C ASP A 116 -7.452 7.295 -1.177 1.00 0.32 C ATOM 1066 O ASP A 116 -8.504 7.489 -1.787 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.923 9.217 -1.642 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.868 9.929 -2.584 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -7.633 10.791 -2.111 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -6.853 9.637 -3.795 1.00 1.21 O ATOM 0 H ASP A 116 -4.813 8.145 0.328 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.419 9.141 -0.111 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -5.252 9.941 -1.179 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -5.301 8.520 -2.204 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.933 6.084 -1.004 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.621 4.883 -1.480 1.00 0.37 C ATOM 1077 C ASN A 117 -9.005 4.758 -0.832 1.00 0.42 C ATOM 1078 O ASN A 117 -9.949 4.264 -1.450 1.00 0.59 O ATOM 1079 CB ASN A 117 -6.783 3.631 -1.193 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.419 2.360 -1.737 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.215 1.993 -2.895 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -8.181 1.667 -0.904 1.00 0.49 N ATOM 0 H ASN A 117 -6.042 5.905 -0.540 1.00 0.29 H new ATOM 0 HA ASN A 117 -7.752 4.972 -2.558 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -5.793 3.753 -1.632 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.644 3.531 -0.117 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -8.620 0.800 -1.215 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.329 2.000 0.049 1.00 0.49 H new ATOM 1089 N THR A 118 -9.124 5.214 0.410 1.00 0.36 N ATOM 1090 CA THR A 118 -10.402 5.200 1.105 1.00 0.45 C ATOM 1091 C THR A 118 -10.955 6.616 1.293 1.00 0.48 C ATOM 1092 O THR A 118 -12.141 6.796 1.571 1.00 0.87 O ATOM 1093 CB THR A 118 -10.281 4.500 2.473 1.00 0.52 C ATOM 1094 OG1 THR A 118 -9.081 4.921 3.137 1.00 0.51 O ATOM 1095 CG2 THR A 118 -10.271 2.988 2.315 1.00 0.66 C ATOM 0 H THR A 118 -8.351 5.597 0.954 1.00 0.36 H new ATOM 0 HA THR A 118 -11.099 4.639 0.482 1.00 0.45 H new ATOM 0 HB THR A 118 -11.148 4.780 3.072 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.465 4.163 3.211 1.00 0.51 H new ATOM 0 HG21 THR A 118 -10.185 2.520 3.296 1.00 0.66 H new ATOM 0 HG22 THR A 118 -11.197 2.666 1.839 1.00 0.66 H new ATOM 0 HG23 THR A 118 -9.424 2.692 1.696 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.087 7.613 1.139 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.486 9.013 1.254 1.00 0.37 C ATOM 1105 C LYS A 119 -11.294 9.451 0.032 1.00 0.55 C ATOM 1106 O LYS A 119 -12.526 9.454 0.065 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.255 9.905 1.430 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.575 11.388 1.395 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.380 12.216 1.818 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.201 12.023 0.879 1.00 0.97 C ATOM 1111 NZ LYS A 119 -6.035 12.854 1.271 1.00 1.55 N ATOM 0 H LYS A 119 -9.097 7.476 0.933 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.120 9.116 2.135 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.776 9.667 2.379 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.535 9.678 0.644 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -9.880 11.673 0.388 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -10.417 11.597 2.055 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -8.658 13.270 1.842 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -8.087 11.941 2.831 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.911 10.972 0.872 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -7.502 12.277 -0.137 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -5.253 12.692 0.604 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -6.303 13.859 1.253 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -5.731 12.594 2.231 1.00 1.55 H new