USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 434 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 79 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 100 ASN :FLIP amide:sc= 0.845 F(o=-0.14,f=0.84) USER MOD Set 2.1: A 59 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: 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= -1.41 USER MOD Single : A 80 LYS NZ :NH3+ -154:sc= -0.274 (180deg=-1.12!) USER MOD Single : A 83 TYR OH : rot 130:sc= -0.206 USER MOD Single : A 84 ASN : amide:sc= -1.11! X(o=-1.1!,f=-1) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0.0034 USER MOD Single : A 92 THR OG1 : rot 16:sc= 1.01 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 98 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 99 LYS NZ :NH3+ 168:sc= -0.0242 (180deg=-0.207) USER MOD Single : A 103 ASN : amide:sc= -1.25! C(o=-1.2!,f=-11!) USER MOD Single : A 105 MET CE :methyl 157:sc= -0.189 (180deg=-0.817) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 ASN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 118 THR OG1 : rot 20:sc= 0.62 USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -7.152 7.933 -0.423 1.00 0.00 N ATOM 116 CA VAL A 57 -5.962 8.398 0.277 1.00 0.00 C ATOM 117 C VAL A 57 -5.072 9.212 -0.645 1.00 0.00 C ATOM 118 O VAL A 57 -4.602 8.716 -1.668 1.00 0.00 O ATOM 119 CB VAL A 57 -5.131 7.220 0.833 1.00 0.00 C ATOM 120 CG1 VAL A 57 -4.123 7.692 1.873 1.00 0.00 C ATOM 121 CG2 VAL A 57 -6.035 6.139 1.391 1.00 0.00 C ATOM 0 HA VAL A 57 -6.311 9.017 1.103 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.566 6.790 0.006 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.555 6.838 2.243 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.442 8.411 1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.650 8.165 2.702 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -5.428 5.320 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.641 6.552 2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.687 5.766 0.601 1.00 0.00 H new ATOM 131 N LEU A 58 -4.837 10.455 -0.270 1.00 0.00 N ATOM 132 CA LEU A 58 -3.938 11.316 -1.011 1.00 0.00 C ATOM 133 C LEU A 58 -2.534 11.217 -0.429 1.00 0.00 C ATOM 134 O LEU A 58 -2.286 11.653 0.696 1.00 0.00 O ATOM 135 CB LEU A 58 -4.435 12.762 -0.951 1.00 0.00 C ATOM 136 CG LEU A 58 -3.583 13.786 -1.703 1.00 0.00 C ATOM 137 CD1 LEU A 58 -3.870 13.718 -3.191 1.00 0.00 C ATOM 138 CD2 LEU A 58 -3.842 15.187 -1.171 1.00 0.00 C ATOM 0 H LEU A 58 -5.260 10.892 0.549 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.912 10.997 -2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.448 12.796 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.495 13.064 0.095 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.531 13.548 -1.543 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.257 14.452 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.636 12.720 -3.561 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.924 13.933 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.228 15.903 -1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -4.895 15.437 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.589 15.226 -0.111 1.00 0.00 H new ATOM 150 N TYR A 59 -1.623 10.638 -1.190 1.00 0.00 N ATOM 151 CA TYR A 59 -0.245 10.523 -0.756 1.00 0.00 C ATOM 152 C TYR A 59 0.635 11.414 -1.634 1.00 0.00 C ATOM 153 O TYR A 59 0.659 11.272 -2.859 1.00 0.00 O ATOM 154 CB TYR A 59 0.230 9.050 -0.793 1.00 0.00 C ATOM 155 CG TYR A 59 0.900 8.646 -2.091 1.00 0.00 C ATOM 156 CD1 TYR A 59 0.160 8.426 -3.249 1.00 0.00 C ATOM 157 CD2 TYR A 59 2.284 8.532 -2.167 1.00 0.00 C ATOM 158 CE1 TYR A 59 0.783 8.111 -4.445 1.00 0.00 C ATOM 159 CE2 TYR A 59 2.912 8.208 -3.355 1.00 0.00 C ATOM 160 CZ TYR A 59 2.160 8.001 -4.490 1.00 0.00 C ATOM 161 OH TYR A 59 2.788 7.686 -5.674 1.00 0.00 O ATOM 0 H TYR A 59 -1.813 10.241 -2.110 1.00 0.00 H new ATOM 0 HA TYR A 59 -0.166 10.857 0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 59 0.926 8.884 0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -0.627 8.399 -0.622 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -0.917 8.502 -3.214 1.00 0.00 H new ATOM 0 HD2 TYR A 59 2.879 8.700 -1.281 1.00 0.00 H new ATOM 0 HE1 TYR A 59 0.196 7.952 -5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 59 3.988 8.118 -3.393 1.00 0.00 H new ATOM 0 HH TYR A 59 3.757 7.650 -5.531 1.00 0.00 H new ATOM 171 N GLU A 60 1.282 12.388 -1.009 1.00 0.00 N ATOM 172 CA GLU A 60 2.268 13.241 -1.679 1.00 0.00 C ATOM 173 C GLU A 60 1.716 13.916 -2.935 1.00 0.00 C ATOM 174 O GLU A 60 2.473 14.366 -3.799 1.00 0.00 O ATOM 175 CB GLU A 60 3.506 12.428 -2.017 1.00 0.00 C ATOM 176 CG GLU A 60 4.061 11.708 -0.809 1.00 0.00 C ATOM 177 CD GLU A 60 4.474 12.658 0.297 1.00 0.00 C ATOM 178 OE1 GLU A 60 5.621 13.145 0.271 1.00 0.00 O ATOM 179 OE2 GLU A 60 3.641 12.930 1.192 1.00 0.00 O ATOM 0 H GLU A 60 1.142 12.613 -0.024 1.00 0.00 H new ATOM 0 HA GLU A 60 2.527 14.040 -0.985 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.261 11.701 -2.791 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.271 13.087 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.311 11.016 -0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.922 11.111 -1.110 1.00 0.00 H new ATOM 186 N GLY A 61 0.400 13.963 -3.039 1.00 0.00 N ATOM 187 CA GLY A 61 -0.236 14.673 -4.129 1.00 0.00 C ATOM 188 C GLY A 61 -1.008 13.779 -5.082 1.00 0.00 C ATOM 189 O GLY A 61 -1.718 14.279 -5.952 1.00 0.00 O ATOM 0 H GLY A 61 -0.245 13.520 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.915 15.418 -3.716 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.526 15.213 -4.691 1.00 0.00 H new ATOM 193 N LYS A 62 -0.892 12.464 -4.937 1.00 0.00 N ATOM 194 CA LYS A 62 -1.664 11.562 -5.786 1.00 0.00 C ATOM 195 C LYS A 62 -2.671 10.776 -4.965 1.00 0.00 C ATOM 196 O LYS A 62 -2.427 10.455 -3.807 1.00 0.00 O ATOM 197 CB LYS A 62 -0.766 10.601 -6.553 1.00 0.00 C ATOM 198 CG LYS A 62 -1.490 9.940 -7.710 1.00 0.00 C ATOM 199 CD LYS A 62 -0.535 9.228 -8.648 1.00 0.00 C ATOM 200 CE LYS A 62 0.274 8.185 -7.917 1.00 0.00 C ATOM 201 NZ LYS A 62 1.349 7.619 -8.775 1.00 0.00 N ATOM 0 H LYS A 62 -0.286 12.006 -4.257 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.196 12.182 -6.508 1.00 0.00 H new ATOM 0 HB2 LYS A 62 0.102 11.141 -6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.394 9.834 -5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -2.216 9.226 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -2.049 10.693 -8.265 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -1.097 8.756 -9.454 1.00 0.00 H new ATOM 0 HD3 LYS A 62 0.135 9.954 -9.109 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.716 8.628 -7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -0.384 7.383 -7.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.883 6.906 -8.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.925 7.174 -9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 1.992 8.380 -9.074 1.00 0.00 H new ATOM 215 N GLU A 63 -3.798 10.457 -5.578 1.00 0.00 N ATOM 216 CA GLU A 63 -4.870 9.761 -4.889 1.00 0.00 C ATOM 217 C GLU A 63 -4.846 8.271 -5.186 1.00 0.00 C ATOM 218 O GLU A 63 -4.744 7.853 -6.339 1.00 0.00 O ATOM 219 CB GLU A 63 -6.226 10.344 -5.279 1.00 0.00 C ATOM 220 CG GLU A 63 -6.523 11.689 -4.646 1.00 0.00 C ATOM 221 CD GLU A 63 -7.841 12.266 -5.113 1.00 0.00 C ATOM 222 OE1 GLU A 63 -8.901 11.781 -4.667 1.00 0.00 O ATOM 223 OE2 GLU A 63 -7.825 13.202 -5.941 1.00 0.00 O ATOM 0 H GLU A 63 -3.994 10.670 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.715 9.899 -3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -6.268 10.447 -6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -7.008 9.640 -4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -6.540 11.582 -3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.719 12.386 -4.885 1.00 0.00 H new ATOM 230 N PHE A 64 -4.940 7.480 -4.133 1.00 0.00 N ATOM 231 CA PHE A 64 -4.972 6.034 -4.247 1.00 0.00 C ATOM 232 C PHE A 64 -6.057 5.460 -3.356 1.00 0.00 C ATOM 233 O PHE A 64 -6.571 6.159 -2.484 1.00 0.00 O ATOM 234 CB PHE A 64 -3.620 5.434 -3.872 1.00 0.00 C ATOM 235 CG PHE A 64 -2.817 4.975 -5.057 1.00 0.00 C ATOM 236 CD1 PHE A 64 -3.042 3.734 -5.627 1.00 0.00 C ATOM 237 CD2 PHE A 64 -1.832 5.785 -5.597 1.00 0.00 C ATOM 238 CE1 PHE A 64 -2.301 3.311 -6.714 1.00 0.00 C ATOM 239 CE2 PHE A 64 -1.089 5.368 -6.683 1.00 0.00 C ATOM 240 CZ PHE A 64 -1.325 4.129 -7.244 1.00 0.00 C ATOM 0 H PHE A 64 -4.996 7.823 -3.174 1.00 0.00 H new ATOM 0 HA PHE A 64 -5.191 5.778 -5.284 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -3.044 6.175 -3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -3.780 4.589 -3.202 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.805 3.089 -5.218 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.643 6.756 -5.163 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -2.486 2.340 -7.149 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.324 6.010 -7.093 1.00 0.00 H new ATOM 0 HZ PHE A 64 -0.747 3.801 -8.095 1.00 0.00 H new ATOM 250 N ASP A 65 -6.397 4.195 -3.561 1.00 0.00 N ATOM 251 CA ASP A 65 -7.464 3.564 -2.788 1.00 0.00 C ATOM 252 C ASP A 65 -7.095 3.521 -1.319 1.00 0.00 C ATOM 253 O ASP A 65 -7.737 4.156 -0.483 1.00 0.00 O ATOM 254 CB ASP A 65 -7.744 2.146 -3.291 1.00 0.00 C ATOM 255 CG ASP A 65 -8.662 2.116 -4.488 1.00 0.00 C ATOM 256 OD1 ASP A 65 -9.720 2.772 -4.452 1.00 0.00 O ATOM 257 OD2 ASP A 65 -8.334 1.420 -5.466 1.00 0.00 O ATOM 0 H ASP A 65 -5.955 3.587 -4.250 1.00 0.00 H new ATOM 0 HA ASP A 65 -8.367 4.161 -2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.801 1.666 -3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.188 1.561 -2.485 1.00 0.00 H new ATOM 262 N TYR A 66 -6.052 2.772 -1.017 1.00 0.00 N ATOM 263 CA TYR A 66 -5.553 2.658 0.338 1.00 0.00 C ATOM 264 C TYR A 66 -4.038 2.684 0.321 1.00 0.00 C ATOM 265 O TYR A 66 -3.415 1.803 -0.262 1.00 0.00 O ATOM 266 CB TYR A 66 -6.029 1.349 0.977 1.00 0.00 C ATOM 267 CG TYR A 66 -7.524 1.272 1.194 1.00 0.00 C ATOM 268 CD1 TYR A 66 -8.113 1.848 2.315 1.00 0.00 C ATOM 269 CD2 TYR A 66 -8.345 0.617 0.286 1.00 0.00 C ATOM 270 CE1 TYR A 66 -9.478 1.774 2.520 1.00 0.00 C ATOM 271 CE2 TYR A 66 -9.710 0.540 0.483 1.00 0.00 C ATOM 272 CZ TYR A 66 -10.271 1.118 1.603 1.00 0.00 C ATOM 273 OH TYR A 66 -11.631 1.040 1.805 1.00 0.00 O ATOM 0 H TYR A 66 -5.529 2.227 -1.702 1.00 0.00 H new ATOM 0 HA TYR A 66 -5.934 3.495 0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.722 0.516 0.344 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.527 1.223 1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -7.494 2.361 3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -7.909 0.160 -0.590 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -9.921 2.228 3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.335 0.030 -0.236 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.044 0.546 1.066 1.00 0.00 H new ATOM 283 N VAL A 67 -3.434 3.695 0.923 1.00 0.00 N ATOM 284 CA VAL A 67 -1.993 3.693 1.049 1.00 0.00 C ATOM 285 C VAL A 67 -1.608 3.354 2.482 1.00 0.00 C ATOM 286 O VAL A 67 -2.296 3.727 3.436 1.00 0.00 O ATOM 287 CB VAL A 67 -1.315 5.018 0.598 1.00 0.00 C ATOM 288 CG1 VAL A 67 -2.090 5.680 -0.534 1.00 0.00 C ATOM 289 CG2 VAL A 67 -1.106 5.981 1.755 1.00 0.00 C ATOM 0 H VAL A 67 -3.907 4.506 1.322 1.00 0.00 H new ATOM 0 HA VAL A 67 -1.621 2.930 0.366 1.00 0.00 H new ATOM 0 HB VAL A 67 -0.327 4.753 0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -1.590 6.603 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -2.133 5.005 -1.389 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -3.102 5.906 -0.199 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.630 6.891 1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -2.069 6.229 2.200 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.469 5.514 2.506 1.00 0.00 H new ATOM 299 N PHE A 68 -0.528 2.618 2.616 1.00 0.00 N ATOM 300 CA PHE A 68 -0.047 2.180 3.913 1.00 0.00 C ATOM 301 C PHE A 68 1.117 3.060 4.343 1.00 0.00 C ATOM 302 O PHE A 68 1.762 3.682 3.511 1.00 0.00 O ATOM 303 CB PHE A 68 0.380 0.711 3.825 1.00 0.00 C ATOM 304 CG PHE A 68 0.874 0.118 5.117 1.00 0.00 C ATOM 305 CD1 PHE A 68 0.158 0.274 6.294 1.00 0.00 C ATOM 306 CD2 PHE A 68 2.059 -0.597 5.148 1.00 0.00 C ATOM 307 CE1 PHE A 68 0.619 -0.270 7.478 1.00 0.00 C ATOM 308 CE2 PHE A 68 2.524 -1.144 6.328 1.00 0.00 C ATOM 309 CZ PHE A 68 1.802 -0.981 7.495 1.00 0.00 C ATOM 0 H PHE A 68 0.044 2.305 1.831 1.00 0.00 H new ATOM 0 HA PHE A 68 -0.839 2.267 4.657 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -0.466 0.122 3.472 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.167 0.620 3.076 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.770 0.827 6.286 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.627 -0.729 4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.054 -0.139 8.389 1.00 0.00 H new ATOM 0 HE2 PHE A 68 3.451 -1.698 6.339 1.00 0.00 H new ATOM 0 HZ PHE A 68 2.163 -1.409 8.419 1.00 0.00 H new ATOM 319 N SER A 69 1.367 3.137 5.631 1.00 0.00 N ATOM 320 CA SER A 69 2.487 3.911 6.126 1.00 0.00 C ATOM 321 C SER A 69 3.693 2.993 6.318 1.00 0.00 C ATOM 322 O SER A 69 3.663 2.050 7.113 1.00 0.00 O ATOM 323 CB SER A 69 2.101 4.616 7.425 1.00 0.00 C ATOM 324 OG SER A 69 0.893 5.346 7.271 1.00 0.00 O ATOM 0 H SER A 69 0.814 2.676 6.353 1.00 0.00 H new ATOM 0 HA SER A 69 2.757 4.680 5.402 1.00 0.00 H new ATOM 0 HB2 SER A 69 1.986 3.881 8.221 1.00 0.00 H new ATOM 0 HB3 SER A 69 2.901 5.291 7.728 1.00 0.00 H new ATOM 0 HG SER A 69 0.667 5.786 8.117 1.00 0.00 H new ATOM 330 N ILE A 70 4.745 3.290 5.576 1.00 0.00 N ATOM 331 CA ILE A 70 5.922 2.445 5.486 1.00 0.00 C ATOM 332 C ILE A 70 7.107 3.061 6.208 1.00 0.00 C ATOM 333 O ILE A 70 7.575 4.150 5.859 1.00 0.00 O ATOM 334 CB ILE A 70 6.297 2.207 4.021 1.00 0.00 C ATOM 335 CG1 ILE A 70 5.187 1.435 3.331 1.00 0.00 C ATOM 336 CG2 ILE A 70 7.624 1.471 3.897 1.00 0.00 C ATOM 337 CD1 ILE A 70 5.003 0.011 3.812 1.00 0.00 C ATOM 0 H ILE A 70 4.806 4.137 5.011 1.00 0.00 H new ATOM 0 HA ILE A 70 5.677 1.496 5.964 1.00 0.00 H new ATOM 0 HB ILE A 70 6.418 3.175 3.534 1.00 0.00 H new ATOM 0 HG12 ILE A 70 4.250 1.974 3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 70 5.389 1.418 2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 70 7.859 1.319 2.843 1.00 0.00 H new ATOM 0 HG22 ILE A 70 8.413 2.062 4.363 1.00 0.00 H new ATOM 0 HG23 ILE A 70 7.552 0.504 4.396 1.00 0.00 H new ATOM 0 HD11 ILE A 70 4.188 -0.457 3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 70 5.923 -0.550 3.647 1.00 0.00 H new ATOM 0 HD13 ILE A 70 4.766 0.014 4.876 1.00 0.00 H new ATOM 445 N TYR A 79 7.635 6.801 4.583 1.00 0.00 N ATOM 446 CA TYR A 79 7.248 6.444 3.228 1.00 0.00 C ATOM 447 C TYR A 79 5.830 5.919 3.231 1.00 0.00 C ATOM 448 O TYR A 79 5.334 5.533 4.276 1.00 0.00 O ATOM 449 CB TYR A 79 8.204 5.392 2.677 1.00 0.00 C ATOM 450 CG TYR A 79 9.600 5.923 2.459 1.00 0.00 C ATOM 451 CD1 TYR A 79 9.823 7.012 1.625 1.00 0.00 C ATOM 452 CD2 TYR A 79 10.690 5.343 3.090 1.00 0.00 C ATOM 453 CE1 TYR A 79 11.097 7.504 1.424 1.00 0.00 C ATOM 454 CE2 TYR A 79 11.966 5.828 2.891 1.00 0.00 C ATOM 455 CZ TYR A 79 12.164 6.909 2.061 1.00 0.00 C ATOM 456 OH TYR A 79 13.438 7.387 1.854 1.00 0.00 O ATOM 0 HA TYR A 79 7.298 7.326 2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 79 8.245 4.549 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 79 7.814 5.013 1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 79 8.987 7.480 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 79 10.538 4.499 3.747 1.00 0.00 H new ATOM 0 HE1 TYR A 79 11.256 8.350 0.772 1.00 0.00 H new ATOM 0 HE2 TYR A 79 12.806 5.362 3.384 1.00 0.00 H new ATOM 0 HH TYR A 79 14.075 6.857 2.377 1.00 0.00 H new ATOM 466 N LYS A 80 5.170 5.913 2.084 1.00 0.00 N ATOM 467 CA LYS A 80 3.787 5.441 2.012 1.00 0.00 C ATOM 468 C LYS A 80 3.618 4.489 0.834 1.00 0.00 C ATOM 469 O LYS A 80 4.260 4.652 -0.201 1.00 0.00 O ATOM 470 CB LYS A 80 2.794 6.615 1.903 1.00 0.00 C ATOM 471 CG LYS A 80 3.000 7.709 2.948 1.00 0.00 C ATOM 472 CD LYS A 80 2.994 7.157 4.371 1.00 0.00 C ATOM 473 CE LYS A 80 1.648 7.292 5.050 1.00 0.00 C ATOM 474 NZ LYS A 80 1.161 8.697 5.032 1.00 0.00 N ATOM 0 H LYS A 80 5.561 6.225 1.195 1.00 0.00 H new ATOM 0 HA LYS A 80 3.566 4.907 2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 80 2.878 7.056 0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 80 1.779 6.227 1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.947 8.214 2.760 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.214 8.458 2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 80 3.280 6.105 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 80 3.747 7.680 4.961 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.923 6.649 4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.724 6.947 6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 0.515 8.851 5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 1.970 9.346 5.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.656 8.878 4.141 1.00 0.00 H new ATOM 488 N LEU A 81 2.744 3.507 1.002 1.00 0.00 N ATOM 489 CA LEU A 81 2.566 2.434 0.027 1.00 0.00 C ATOM 490 C LEU A 81 1.163 2.512 -0.569 1.00 0.00 C ATOM 491 O LEU A 81 0.216 1.973 -0.001 1.00 0.00 O ATOM 492 CB LEU A 81 2.750 1.068 0.705 1.00 0.00 C ATOM 493 CG LEU A 81 3.181 -0.096 -0.194 1.00 0.00 C ATOM 494 CD1 LEU A 81 2.297 -1.290 0.063 1.00 0.00 C ATOM 495 CD2 LEU A 81 3.126 0.270 -1.667 1.00 0.00 C ATOM 0 H LEU A 81 2.137 3.429 1.818 1.00 0.00 H new ATOM 0 HA LEU A 81 3.310 2.548 -0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 81 3.491 1.179 1.497 1.00 0.00 H new ATOM 0 HB3 LEU A 81 1.809 0.797 1.184 1.00 0.00 H new ATOM 0 HG LEU A 81 4.216 -0.335 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 81 2.606 -2.116 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 81 2.384 -1.589 1.108 1.00 0.00 H new ATOM 0 HD13 LEU A 81 1.261 -1.030 -0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 81 3.440 -0.585 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 81 2.106 0.547 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.792 1.111 -1.858 1.00 0.00 H new ATOM 507 N PRO A 82 1.012 3.198 -1.702 1.00 0.00 N ATOM 508 CA PRO A 82 -0.285 3.375 -2.362 1.00 0.00 C ATOM 509 C PRO A 82 -0.788 2.107 -3.038 1.00 0.00 C ATOM 510 O PRO A 82 -0.082 1.506 -3.841 1.00 0.00 O ATOM 511 CB PRO A 82 -0.002 4.442 -3.417 1.00 0.00 C ATOM 512 CG PRO A 82 1.329 5.004 -3.073 1.00 0.00 C ATOM 513 CD PRO A 82 2.079 3.880 -2.437 1.00 0.00 C ATOM 0 HA PRO A 82 -1.060 3.642 -1.644 1.00 0.00 H new ATOM 0 HB2 PRO A 82 0.002 4.011 -4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -0.769 5.217 -3.406 1.00 0.00 H new ATOM 0 HG2 PRO A 82 1.844 5.367 -3.962 1.00 0.00 H new ATOM 0 HG3 PRO A 82 1.235 5.849 -2.391 1.00 0.00 H new ATOM 0 HD2 PRO A 82 2.549 3.230 -3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 82 2.870 4.236 -1.777 1.00 0.00 H new ATOM 521 N TYR A 83 -2.024 1.727 -2.733 1.00 0.00 N ATOM 522 CA TYR A 83 -2.620 0.525 -3.288 1.00 0.00 C ATOM 523 C TYR A 83 -3.975 0.826 -3.920 1.00 0.00 C ATOM 524 O TYR A 83 -4.812 1.500 -3.320 1.00 0.00 O ATOM 525 CB TYR A 83 -2.775 -0.537 -2.188 1.00 0.00 C ATOM 526 CG TYR A 83 -3.647 -1.709 -2.582 1.00 0.00 C ATOM 527 CD1 TYR A 83 -3.338 -2.488 -3.686 1.00 0.00 C ATOM 528 CD2 TYR A 83 -4.780 -2.034 -1.844 1.00 0.00 C ATOM 529 CE1 TYR A 83 -4.135 -3.557 -4.050 1.00 0.00 C ATOM 530 CE2 TYR A 83 -5.580 -3.100 -2.200 1.00 0.00 C ATOM 531 CZ TYR A 83 -5.254 -3.857 -3.302 1.00 0.00 C ATOM 532 OH TYR A 83 -6.057 -4.914 -3.662 1.00 0.00 O ATOM 0 H TYR A 83 -2.634 2.242 -2.098 1.00 0.00 H new ATOM 0 HA TYR A 83 -1.960 0.144 -4.067 1.00 0.00 H new ATOM 0 HB2 TYR A 83 -1.787 -0.908 -1.914 1.00 0.00 H new ATOM 0 HB3 TYR A 83 -3.196 -0.066 -1.300 1.00 0.00 H new ATOM 0 HD1 TYR A 83 -2.460 -2.256 -4.271 1.00 0.00 H new ATOM 0 HD2 TYR A 83 -5.038 -1.442 -0.978 1.00 0.00 H new ATOM 0 HE1 TYR A 83 -3.883 -4.153 -4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 83 -6.457 -3.339 -1.617 1.00 0.00 H new ATOM 0 HH TYR A 83 -6.217 -5.484 -2.881 1.00 0.00 H new ATOM 542 N ASN A 84 -4.168 0.342 -5.140 1.00 0.00 N ATOM 543 CA ASN A 84 -5.476 0.357 -5.792 1.00 0.00 C ATOM 544 C ASN A 84 -6.055 -1.041 -5.744 1.00 0.00 C ATOM 545 O ASN A 84 -5.403 -1.993 -6.156 1.00 0.00 O ATOM 546 CB ASN A 84 -5.368 0.810 -7.255 1.00 0.00 C ATOM 547 CG ASN A 84 -5.538 2.304 -7.445 1.00 0.00 C ATOM 548 OD1 ASN A 84 -4.883 2.907 -8.293 1.00 0.00 O ATOM 549 ND2 ASN A 84 -6.448 2.904 -6.701 1.00 0.00 N ATOM 0 H ASN A 84 -3.427 -0.071 -5.706 1.00 0.00 H new ATOM 0 HA ASN A 84 -6.120 1.063 -5.267 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -4.396 0.511 -7.648 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -6.123 0.290 -7.844 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -6.627 3.901 -6.820 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -6.972 2.371 -6.007 1.00 0.00 H new ATOM 556 N THR A 85 -7.285 -1.159 -5.272 1.00 0.00 N ATOM 557 CA THR A 85 -7.879 -2.461 -4.980 1.00 0.00 C ATOM 558 C THR A 85 -8.086 -3.304 -6.240 1.00 0.00 C ATOM 559 O THR A 85 -8.379 -4.497 -6.163 1.00 0.00 O ATOM 560 CB THR A 85 -9.209 -2.292 -4.229 1.00 0.00 C ATOM 561 OG1 THR A 85 -10.129 -1.516 -5.014 1.00 0.00 O ATOM 562 CG2 THR A 85 -8.972 -1.600 -2.902 1.00 0.00 C ATOM 0 H THR A 85 -7.898 -0.366 -5.081 1.00 0.00 H new ATOM 0 HA THR A 85 -7.173 -2.996 -4.345 1.00 0.00 H new ATOM 0 HB THR A 85 -9.634 -3.280 -4.052 1.00 0.00 H new ATOM 0 HG1 THR A 85 -10.973 -1.417 -4.526 1.00 0.00 H new ATOM 0 HG21 THR A 85 -9.920 -1.485 -2.377 1.00 0.00 H new ATOM 0 HG22 THR A 85 -8.292 -2.199 -2.296 1.00 0.00 H new ATOM 0 HG23 THR A 85 -8.533 -0.618 -3.077 1.00 0.00 H new ATOM 570 N SER A 86 -7.933 -2.677 -7.393 1.00 0.00 N ATOM 571 CA SER A 86 -8.070 -3.365 -8.666 1.00 0.00 C ATOM 572 C SER A 86 -6.756 -4.031 -9.080 1.00 0.00 C ATOM 573 O SER A 86 -6.720 -4.816 -10.030 1.00 0.00 O ATOM 574 CB SER A 86 -8.511 -2.369 -9.737 1.00 0.00 C ATOM 575 OG SER A 86 -7.629 -1.255 -9.788 1.00 0.00 O ATOM 0 H SER A 86 -7.712 -1.685 -7.474 1.00 0.00 H new ATOM 0 HA SER A 86 -8.822 -4.146 -8.557 1.00 0.00 H new ATOM 0 HB2 SER A 86 -8.537 -2.862 -10.709 1.00 0.00 H new ATOM 0 HB3 SER A 86 -9.524 -2.027 -9.526 1.00 0.00 H new ATOM 0 HG SER A 86 -7.930 -0.631 -10.482 1.00 0.00 H new ATOM 581 N ASP A 87 -5.678 -3.717 -8.367 1.00 0.00 N ATOM 582 CA ASP A 87 -4.351 -4.217 -8.726 1.00 0.00 C ATOM 583 C ASP A 87 -3.959 -5.393 -7.826 1.00 0.00 C ATOM 584 O ASP A 87 -4.788 -5.910 -7.074 1.00 0.00 O ATOM 585 CB ASP A 87 -3.318 -3.081 -8.638 1.00 0.00 C ATOM 586 CG ASP A 87 -2.031 -3.393 -9.387 1.00 0.00 C ATOM 587 OD1 ASP A 87 -2.051 -3.398 -10.636 1.00 0.00 O ATOM 588 OD2 ASP A 87 -0.998 -3.640 -8.730 1.00 0.00 O ATOM 0 H ASP A 87 -5.695 -3.121 -7.540 1.00 0.00 H new ATOM 0 HA ASP A 87 -4.375 -4.578 -9.754 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.755 -2.167 -9.041 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -3.086 -2.888 -7.591 1.00 0.00 H new ATOM 593 N ASP A 88 -2.700 -5.813 -7.907 1.00 0.00 N ATOM 594 CA ASP A 88 -2.243 -7.016 -7.223 1.00 0.00 C ATOM 595 C ASP A 88 -1.171 -6.684 -6.199 1.00 0.00 C ATOM 596 O ASP A 88 -0.388 -5.759 -6.400 1.00 0.00 O ATOM 597 CB ASP A 88 -1.691 -8.027 -8.230 1.00 0.00 C ATOM 598 CG ASP A 88 -2.735 -8.487 -9.229 1.00 0.00 C ATOM 599 OD1 ASP A 88 -3.458 -9.460 -8.926 1.00 0.00 O ATOM 600 OD2 ASP A 88 -2.839 -7.883 -10.322 1.00 0.00 O ATOM 0 H ASP A 88 -1.976 -5.335 -8.443 1.00 0.00 H new ATOM 0 HA ASP A 88 -3.099 -7.452 -6.707 1.00 0.00 H new ATOM 0 HB2 ASP A 88 -0.854 -7.580 -8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 88 -1.301 -8.892 -7.694 1.00 0.00 H new ATOM 605 N PRO A 89 -1.111 -7.447 -5.095 1.00 0.00 N ATOM 606 CA PRO A 89 -0.203 -7.175 -3.978 1.00 0.00 C ATOM 607 C PRO A 89 1.235 -6.946 -4.404 1.00 0.00 C ATOM 608 O PRO A 89 1.758 -5.843 -4.259 1.00 0.00 O ATOM 609 CB PRO A 89 -0.288 -8.433 -3.108 1.00 0.00 C ATOM 610 CG PRO A 89 -1.035 -9.434 -3.923 1.00 0.00 C ATOM 611 CD PRO A 89 -1.916 -8.647 -4.841 1.00 0.00 C ATOM 0 HA PRO A 89 -0.495 -6.257 -3.468 1.00 0.00 H new ATOM 0 HB2 PRO A 89 0.706 -8.800 -2.851 1.00 0.00 H new ATOM 0 HB3 PRO A 89 -0.804 -8.227 -2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 89 -0.350 -10.066 -4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 89 -1.625 -10.093 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 89 -2.136 -9.191 -5.760 1.00 0.00 H new ATOM 0 HD3 PRO A 89 -2.872 -8.404 -4.378 1.00 0.00 H new ATOM 619 N TRP A 90 1.865 -7.983 -4.933 1.00 0.00 N ATOM 620 CA TRP A 90 3.281 -7.918 -5.251 1.00 0.00 C ATOM 621 C TRP A 90 3.557 -6.896 -6.339 1.00 0.00 C ATOM 622 O TRP A 90 4.625 -6.308 -6.374 1.00 0.00 O ATOM 623 CB TRP A 90 3.811 -9.294 -5.652 1.00 0.00 C ATOM 624 CG TRP A 90 3.805 -10.282 -4.522 1.00 0.00 C ATOM 625 CD1 TRP A 90 4.776 -10.450 -3.575 1.00 0.00 C ATOM 626 CD2 TRP A 90 2.780 -11.236 -4.219 1.00 0.00 C ATOM 627 NE1 TRP A 90 4.417 -11.451 -2.705 1.00 0.00 N ATOM 628 CE2 TRP A 90 3.195 -11.947 -3.079 1.00 0.00 C ATOM 629 CE3 TRP A 90 1.551 -11.556 -4.801 1.00 0.00 C ATOM 630 CZ2 TRP A 90 2.426 -12.962 -2.513 1.00 0.00 C ATOM 631 CZ3 TRP A 90 0.788 -12.562 -4.237 1.00 0.00 C ATOM 632 CH2 TRP A 90 1.228 -13.253 -3.102 1.00 0.00 C ATOM 0 H TRP A 90 1.420 -8.875 -5.150 1.00 0.00 H new ATOM 0 HA TRP A 90 3.808 -7.597 -4.353 1.00 0.00 H new ATOM 0 HB2 TRP A 90 3.207 -9.685 -6.471 1.00 0.00 H new ATOM 0 HB3 TRP A 90 4.828 -9.189 -6.029 1.00 0.00 H new ATOM 0 HD1 TRP A 90 5.691 -9.880 -3.519 1.00 0.00 H new ATOM 0 HE1 TRP A 90 4.970 -11.773 -1.910 1.00 0.00 H new ATOM 0 HE3 TRP A 90 1.203 -11.027 -5.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 90 2.765 -13.500 -1.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 90 -0.163 -12.819 -4.680 1.00 0.00 H new ATOM 0 HH2 TRP A 90 0.608 -14.032 -2.683 1.00 0.00 H new ATOM 643 N LEU A 91 2.589 -6.668 -7.214 1.00 0.00 N ATOM 644 CA LEU A 91 2.758 -5.682 -8.274 1.00 0.00 C ATOM 645 C LEU A 91 2.707 -4.266 -7.707 1.00 0.00 C ATOM 646 O LEU A 91 3.558 -3.431 -8.016 1.00 0.00 O ATOM 647 CB LEU A 91 1.676 -5.857 -9.338 1.00 0.00 C ATOM 648 CG LEU A 91 1.552 -7.267 -9.911 1.00 0.00 C ATOM 649 CD1 LEU A 91 0.518 -7.303 -11.020 1.00 0.00 C ATOM 650 CD2 LEU A 91 2.898 -7.747 -10.418 1.00 0.00 C ATOM 0 H LEU A 91 1.688 -7.145 -7.213 1.00 0.00 H new ATOM 0 HA LEU A 91 3.735 -5.838 -8.732 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.716 -5.571 -8.908 1.00 0.00 H new ATOM 0 HB3 LEU A 91 1.878 -5.166 -10.156 1.00 0.00 H new ATOM 0 HG LEU A 91 1.222 -7.937 -9.117 1.00 0.00 H new ATOM 0 HD11 LEU A 91 0.444 -8.316 -11.416 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -0.450 -6.996 -10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.816 -6.623 -11.818 1.00 0.00 H new ATOM 0 HD21 LEU A 91 2.796 -8.753 -10.824 1.00 0.00 H new ATOM 0 HD22 LEU A 91 3.253 -7.075 -11.199 1.00 0.00 H new ATOM 0 HD23 LEU A 91 3.614 -7.758 -9.596 1.00 0.00 H new ATOM 662 N THR A 92 1.719 -4.013 -6.855 1.00 0.00 N ATOM 663 CA THR A 92 1.594 -2.728 -6.178 1.00 0.00 C ATOM 664 C THR A 92 2.812 -2.475 -5.301 1.00 0.00 C ATOM 665 O THR A 92 3.429 -1.407 -5.346 1.00 0.00 O ATOM 666 CB THR A 92 0.322 -2.686 -5.305 1.00 0.00 C ATOM 667 OG1 THR A 92 -0.852 -2.776 -6.125 1.00 0.00 O ATOM 668 CG2 THR A 92 0.270 -1.417 -4.467 1.00 0.00 C ATOM 0 H THR A 92 0.990 -4.685 -6.616 1.00 0.00 H new ATOM 0 HA THR A 92 1.524 -1.953 -6.941 1.00 0.00 H new ATOM 0 HB THR A 92 0.354 -3.542 -4.631 1.00 0.00 H new ATOM 0 HG1 THR A 92 -0.605 -3.101 -7.016 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.637 -1.417 -3.863 1.00 0.00 H new ATOM 0 HG22 THR A 92 1.141 -1.377 -3.813 1.00 0.00 H new ATOM 0 HG23 THR A 92 0.269 -0.547 -5.124 1.00 0.00 H new ATOM 676 N ALA A 93 3.157 -3.481 -4.521 1.00 0.00 N ATOM 677 CA ALA A 93 4.285 -3.414 -3.622 1.00 0.00 C ATOM 678 C ALA A 93 5.588 -3.210 -4.384 1.00 0.00 C ATOM 679 O ALA A 93 6.443 -2.427 -3.970 1.00 0.00 O ATOM 680 CB ALA A 93 4.339 -4.686 -2.812 1.00 0.00 C ATOM 0 H ALA A 93 2.658 -4.370 -4.495 1.00 0.00 H new ATOM 0 HA ALA A 93 4.160 -2.558 -2.958 1.00 0.00 H new ATOM 0 HB1 ALA A 93 5.188 -4.647 -2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.417 -4.792 -2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 93 4.451 -5.539 -3.481 1.00 0.00 H new ATOM 686 N TYR A 94 5.734 -3.921 -5.499 1.00 0.00 N ATOM 687 CA TYR A 94 6.933 -3.826 -6.316 1.00 0.00 C ATOM 688 C TYR A 94 7.068 -2.420 -6.876 1.00 0.00 C ATOM 689 O TYR A 94 8.165 -1.873 -6.934 1.00 0.00 O ATOM 690 CB TYR A 94 6.887 -4.829 -7.467 1.00 0.00 C ATOM 691 CG TYR A 94 8.252 -5.104 -8.059 1.00 0.00 C ATOM 692 CD1 TYR A 94 8.834 -4.198 -8.928 1.00 0.00 C ATOM 693 CD2 TYR A 94 8.957 -6.258 -7.739 1.00 0.00 C ATOM 694 CE1 TYR A 94 10.088 -4.425 -9.466 1.00 0.00 C ATOM 695 CE2 TYR A 94 10.212 -6.497 -8.274 1.00 0.00 C ATOM 696 CZ TYR A 94 10.773 -5.576 -9.136 1.00 0.00 C ATOM 697 OH TYR A 94 12.024 -5.803 -9.665 1.00 0.00 O ATOM 0 H TYR A 94 5.033 -4.570 -5.855 1.00 0.00 H new ATOM 0 HA TYR A 94 7.793 -4.054 -5.687 1.00 0.00 H new ATOM 0 HB2 TYR A 94 6.455 -5.764 -7.111 1.00 0.00 H new ATOM 0 HB3 TYR A 94 6.227 -4.450 -8.247 1.00 0.00 H new ATOM 0 HD1 TYR A 94 8.299 -3.297 -9.191 1.00 0.00 H new ATOM 0 HD2 TYR A 94 8.520 -6.979 -7.064 1.00 0.00 H new ATOM 0 HE1 TYR A 94 10.528 -3.705 -10.140 1.00 0.00 H new ATOM 0 HE2 TYR A 94 10.749 -7.399 -8.018 1.00 0.00 H new ATOM 0 HH TYR A 94 12.370 -6.657 -9.332 1.00 0.00 H new ATOM 707 N ASN A 95 5.940 -1.844 -7.281 1.00 0.00 N ATOM 708 CA ASN A 95 5.918 -0.494 -7.843 1.00 0.00 C ATOM 709 C ASN A 95 6.497 0.514 -6.855 1.00 0.00 C ATOM 710 O ASN A 95 7.334 1.341 -7.215 1.00 0.00 O ATOM 711 CB ASN A 95 4.490 -0.086 -8.216 1.00 0.00 C ATOM 712 CG ASN A 95 4.454 1.155 -9.087 1.00 0.00 C ATOM 713 OD1 ASN A 95 4.404 2.283 -8.593 1.00 0.00 O ATOM 714 ND2 ASN A 95 4.466 0.953 -10.394 1.00 0.00 N ATOM 0 H ASN A 95 5.025 -2.292 -7.231 1.00 0.00 H new ATOM 0 HA ASN A 95 6.532 -0.499 -8.743 1.00 0.00 H new ATOM 0 HB2 ASN A 95 4.005 -0.909 -8.740 1.00 0.00 H new ATOM 0 HB3 ASN A 95 3.917 0.095 -7.307 1.00 0.00 H new ATOM 0 HD21 ASN A 95 4.433 1.747 -11.033 1.00 0.00 H new ATOM 0 HD22 ASN A 95 4.508 0.003 -10.763 1.00 0.00 H new ATOM 721 N PHE A 96 6.066 0.430 -5.602 1.00 0.00 N ATOM 722 CA PHE A 96 6.593 1.299 -4.558 1.00 0.00 C ATOM 723 C PHE A 96 8.040 0.942 -4.238 1.00 0.00 C ATOM 724 O PHE A 96 8.876 1.827 -4.028 1.00 0.00 O ATOM 725 CB PHE A 96 5.718 1.230 -3.301 1.00 0.00 C ATOM 726 CG PHE A 96 6.348 1.857 -2.083 1.00 0.00 C ATOM 727 CD1 PHE A 96 6.579 3.222 -2.035 1.00 0.00 C ATOM 728 CD2 PHE A 96 6.713 1.081 -0.990 1.00 0.00 C ATOM 729 CE1 PHE A 96 7.158 3.803 -0.922 1.00 0.00 C ATOM 730 CE2 PHE A 96 7.289 1.659 0.125 1.00 0.00 C ATOM 731 CZ PHE A 96 7.512 3.020 0.159 1.00 0.00 C ATOM 0 H PHE A 96 5.355 -0.229 -5.285 1.00 0.00 H new ATOM 0 HA PHE A 96 6.573 2.325 -4.925 1.00 0.00 H new ATOM 0 HB2 PHE A 96 4.769 1.726 -3.503 1.00 0.00 H new ATOM 0 HB3 PHE A 96 5.492 0.186 -3.084 1.00 0.00 H new ATOM 0 HD1 PHE A 96 6.304 3.840 -2.877 1.00 0.00 H new ATOM 0 HD2 PHE A 96 6.545 0.014 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 96 7.333 4.868 -0.898 1.00 0.00 H new ATOM 0 HE2 PHE A 96 7.565 1.045 0.970 1.00 0.00 H new ATOM 0 HZ PHE A 96 7.963 3.472 1.030 1.00 0.00 H new ATOM 741 N LEU A 97 8.335 -0.349 -4.220 1.00 0.00 N ATOM 742 CA LEU A 97 9.678 -0.824 -3.922 1.00 0.00 C ATOM 743 C LEU A 97 10.692 -0.293 -4.933 1.00 0.00 C ATOM 744 O LEU A 97 11.742 0.206 -4.553 1.00 0.00 O ATOM 745 CB LEU A 97 9.702 -2.347 -3.904 1.00 0.00 C ATOM 746 CG LEU A 97 10.369 -2.953 -2.677 1.00 0.00 C ATOM 747 CD1 LEU A 97 9.566 -2.613 -1.435 1.00 0.00 C ATOM 748 CD2 LEU A 97 10.499 -4.451 -2.830 1.00 0.00 C ATOM 0 H LEU A 97 7.659 -1.089 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 97 9.958 -0.449 -2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 97 8.678 -2.715 -3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.220 -2.700 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 97 11.370 -2.534 -2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 97 10.048 -3.049 -0.560 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.515 -1.530 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.558 -3.015 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.978 -4.867 -1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 97 9.509 -4.892 -2.948 1.00 0.00 H new ATOM 0 HD23 LEU A 97 11.104 -4.676 -3.708 1.00 0.00 H new ATOM 760 N GLN A 98 10.366 -0.383 -6.217 1.00 0.00 N ATOM 761 CA GLN A 98 11.250 0.123 -7.265 1.00 0.00 C ATOM 762 C GLN A 98 11.294 1.646 -7.237 1.00 0.00 C ATOM 763 O GLN A 98 12.334 2.250 -7.487 1.00 0.00 O ATOM 764 CB GLN A 98 10.825 -0.365 -8.655 1.00 0.00 C ATOM 765 CG GLN A 98 9.460 0.129 -9.086 1.00 0.00 C ATOM 766 CD GLN A 98 9.185 -0.104 -10.560 1.00 0.00 C ATOM 767 OE1 GLN A 98 9.771 -1.151 -11.116 1.00 0.00 O flip ATOM 768 NE2 GLN A 98 8.454 0.656 -11.191 1.00 0.00 N flip ATOM 0 H GLN A 98 9.500 -0.800 -6.559 1.00 0.00 H new ATOM 0 HA GLN A 98 12.247 -0.269 -7.065 1.00 0.00 H new ATOM 0 HB2 GLN A 98 11.566 -0.040 -9.386 1.00 0.00 H new ATOM 0 HB3 GLN A 98 10.826 -1.455 -8.663 1.00 0.00 H new ATOM 0 HG2 GLN A 98 8.694 -0.374 -8.495 1.00 0.00 H new ATOM 0 HG3 GLN A 98 9.380 1.195 -8.871 1.00 0.00 H new ATOM 0 HE21 GLN A 98 8.021 1.453 -10.723 1.00 0.00 H new ATOM 0 HE22 GLN A 98 8.280 0.490 -12.182 1.00 0.00 H new ATOM 777 N LYS A 99 10.151 2.254 -6.933 1.00 0.00 N ATOM 778 CA LYS A 99 10.021 3.707 -6.894 1.00 0.00 C ATOM 779 C LYS A 99 10.984 4.312 -5.885 1.00 0.00 C ATOM 780 O LYS A 99 11.659 5.301 -6.170 1.00 0.00 O ATOM 781 CB LYS A 99 8.566 4.070 -6.544 1.00 0.00 C ATOM 782 CG LYS A 99 8.289 5.556 -6.320 1.00 0.00 C ATOM 783 CD LYS A 99 8.664 5.993 -4.909 1.00 0.00 C ATOM 784 CE LYS A 99 8.271 7.434 -4.627 1.00 0.00 C ATOM 785 NZ LYS A 99 6.800 7.634 -4.659 1.00 0.00 N ATOM 0 H LYS A 99 9.291 1.755 -6.707 1.00 0.00 H new ATOM 0 HA LYS A 99 10.273 4.117 -7.872 1.00 0.00 H new ATOM 0 HB2 LYS A 99 7.919 3.716 -7.347 1.00 0.00 H new ATOM 0 HB3 LYS A 99 8.282 3.527 -5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 99 8.852 6.144 -7.045 1.00 0.00 H new ATOM 0 HG3 LYS A 99 7.233 5.760 -6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 99 8.177 5.338 -4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 99 9.739 5.878 -4.769 1.00 0.00 H new ATOM 0 HE2 LYS A 99 8.654 7.728 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 99 8.740 8.087 -5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.568 8.569 -4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 6.463 7.578 -5.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.337 6.896 -4.092 1.00 0.00 H new ATOM 799 N ASN A 100 11.061 3.710 -4.710 1.00 0.00 N ATOM 800 CA ASN A 100 11.889 4.257 -3.651 1.00 0.00 C ATOM 801 C ASN A 100 13.233 3.552 -3.607 1.00 0.00 C ATOM 802 O ASN A 100 14.116 3.923 -2.829 1.00 0.00 O ATOM 803 CB ASN A 100 11.193 4.143 -2.299 1.00 0.00 C ATOM 804 CG ASN A 100 11.573 5.276 -1.369 1.00 0.00 C ATOM 805 OD1 ASN A 100 12.649 5.102 -0.616 1.00 0.00 O flip ATOM 806 ND2 ASN A 100 10.909 6.310 -1.345 1.00 0.00 N flip ATOM 0 H ASN A 100 10.566 2.852 -4.468 1.00 0.00 H new ATOM 0 HA ASN A 100 12.052 5.313 -3.865 1.00 0.00 H new ATOM 0 HB2 ASN A 100 10.113 4.141 -2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 100 11.453 3.191 -1.836 1.00 0.00 H new ATOM 0 HD21 ASN A 100 10.087 6.402 -1.942 1.00 0.00 H new ATOM 0 HD22 ASN A 100 11.180 7.076 -0.728 1.00 0.00 H new ATOM 813 N ASP A 101 13.366 2.520 -4.442 1.00 0.00 N ATOM 814 CA ASP A 101 14.583 1.699 -4.514 1.00 0.00 C ATOM 815 C ASP A 101 14.778 0.893 -3.235 1.00 0.00 C ATOM 816 O ASP A 101 15.887 0.820 -2.697 1.00 0.00 O ATOM 817 CB ASP A 101 15.828 2.553 -4.785 1.00 0.00 C ATOM 818 CG ASP A 101 15.915 3.043 -6.214 1.00 0.00 C ATOM 819 OD1 ASP A 101 15.300 4.081 -6.534 1.00 0.00 O ATOM 820 OD2 ASP A 101 16.632 2.411 -7.018 1.00 0.00 O ATOM 0 H ASP A 101 12.634 2.227 -5.089 1.00 0.00 H new ATOM 0 HA ASP A 101 14.452 1.011 -5.349 1.00 0.00 H new ATOM 0 HB2 ASP A 101 15.825 3.411 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 101 16.719 1.969 -4.553 1.00 0.00 H new ATOM 825 N LEU A 102 13.704 0.287 -2.748 1.00 0.00 N ATOM 826 CA LEU A 102 13.765 -0.518 -1.540 1.00 0.00 C ATOM 827 C LEU A 102 14.322 -1.904 -1.832 1.00 0.00 C ATOM 828 O LEU A 102 14.620 -2.250 -2.975 1.00 0.00 O ATOM 829 CB LEU A 102 12.379 -0.664 -0.898 1.00 0.00 C ATOM 830 CG LEU A 102 11.747 0.606 -0.319 1.00 0.00 C ATOM 831 CD1 LEU A 102 12.753 1.735 -0.203 1.00 0.00 C ATOM 832 CD2 LEU A 102 10.549 1.017 -1.148 1.00 0.00 C ATOM 0 H LEU A 102 12.778 0.339 -3.174 1.00 0.00 H new ATOM 0 HA LEU A 102 14.429 -0.001 -0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 102 11.699 -1.070 -1.647 1.00 0.00 H new ATOM 0 HB3 LEU A 102 12.451 -1.402 -0.099 1.00 0.00 H new ATOM 0 HG LEU A 102 11.408 0.383 0.693 1.00 0.00 H new ATOM 0 HD11 LEU A 102 12.264 2.617 0.212 1.00 0.00 H new ATOM 0 HD12 LEU A 102 13.568 1.430 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 102 13.150 1.971 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 102 10.108 1.921 -0.727 1.00 0.00 H new ATOM 0 HD22 LEU A 102 10.865 1.211 -2.173 1.00 0.00 H new ATOM 0 HD23 LEU A 102 9.810 0.216 -1.142 1.00 0.00 H new ATOM 844 N ASN A 103 14.452 -2.688 -0.778 1.00 0.00 N ATOM 845 CA ASN A 103 14.912 -4.063 -0.875 1.00 0.00 C ATOM 846 C ASN A 103 13.726 -4.967 -1.182 1.00 0.00 C ATOM 847 O ASN A 103 12.670 -4.848 -0.560 1.00 0.00 O ATOM 848 CB ASN A 103 15.549 -4.471 0.455 1.00 0.00 C ATOM 849 CG ASN A 103 16.293 -5.801 0.435 1.00 0.00 C ATOM 850 OD1 ASN A 103 15.883 -6.760 -0.214 1.00 0.00 O ATOM 851 ND2 ASN A 103 17.402 -5.866 1.152 1.00 0.00 N ATOM 0 H ASN A 103 14.241 -2.389 0.174 1.00 0.00 H new ATOM 0 HA ASN A 103 15.649 -4.156 -1.672 1.00 0.00 H new ATOM 0 HB2 ASN A 103 16.243 -3.689 0.763 1.00 0.00 H new ATOM 0 HB3 ASN A 103 14.768 -4.521 1.214 1.00 0.00 H new ATOM 0 HD21 ASN A 103 17.943 -6.730 1.177 1.00 0.00 H new ATOM 0 HD22 ASN A 103 17.716 -5.052 1.680 1.00 0.00 H new ATOM 858 N PRO A 104 13.896 -5.879 -2.146 1.00 0.00 N ATOM 859 CA PRO A 104 12.864 -6.838 -2.564 1.00 0.00 C ATOM 860 C PRO A 104 12.359 -7.700 -1.410 1.00 0.00 C ATOM 861 O PRO A 104 11.333 -8.373 -1.523 1.00 0.00 O ATOM 862 CB PRO A 104 13.572 -7.696 -3.616 1.00 0.00 C ATOM 863 CG PRO A 104 14.691 -6.844 -4.104 1.00 0.00 C ATOM 864 CD PRO A 104 15.129 -6.035 -2.918 1.00 0.00 C ATOM 0 HA PRO A 104 11.974 -6.334 -2.941 1.00 0.00 H new ATOM 0 HB2 PRO A 104 13.941 -8.627 -3.185 1.00 0.00 H new ATOM 0 HB3 PRO A 104 12.896 -7.966 -4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 104 15.510 -7.453 -4.487 1.00 0.00 H new ATOM 0 HG3 PRO A 104 14.365 -6.199 -4.920 1.00 0.00 H new ATOM 0 HD2 PRO A 104 15.901 -6.547 -2.344 1.00 0.00 H new ATOM 0 HD3 PRO A 104 15.541 -5.071 -3.218 1.00 0.00 H new ATOM 872 N MET A 105 13.084 -7.664 -0.297 1.00 0.00 N ATOM 873 CA MET A 105 12.663 -8.334 0.925 1.00 0.00 C ATOM 874 C MET A 105 11.404 -7.677 1.485 1.00 0.00 C ATOM 875 O MET A 105 10.606 -8.315 2.172 1.00 0.00 O ATOM 876 CB MET A 105 13.782 -8.280 1.967 1.00 0.00 C ATOM 877 CG MET A 105 13.385 -8.845 3.319 1.00 0.00 C ATOM 878 SD MET A 105 14.680 -8.661 4.560 1.00 0.00 S ATOM 879 CE MET A 105 14.849 -6.879 4.627 1.00 0.00 C ATOM 0 H MET A 105 13.974 -7.172 -0.218 1.00 0.00 H new ATOM 0 HA MET A 105 12.443 -9.375 0.690 1.00 0.00 H new ATOM 0 HB2 MET A 105 14.643 -8.832 1.591 1.00 0.00 H new ATOM 0 HB3 MET A 105 14.098 -7.245 2.094 1.00 0.00 H new ATOM 0 HG2 MET A 105 12.481 -8.344 3.666 1.00 0.00 H new ATOM 0 HG3 MET A 105 13.141 -9.902 3.209 1.00 0.00 H new ATOM 0 HE1 MET A 105 15.279 -6.590 5.586 1.00 0.00 H new ATOM 0 HE2 MET A 105 15.502 -6.545 3.821 1.00 0.00 H new ATOM 0 HE3 MET A 105 13.869 -6.416 4.515 1.00 0.00 H new ATOM 889 N PHE A 106 11.208 -6.405 1.156 1.00 0.00 N ATOM 890 CA PHE A 106 10.090 -5.653 1.694 1.00 0.00 C ATOM 891 C PHE A 106 8.844 -5.941 0.878 1.00 0.00 C ATOM 892 O PHE A 106 7.729 -5.807 1.370 1.00 0.00 O ATOM 893 CB PHE A 106 10.385 -4.151 1.688 1.00 0.00 C ATOM 894 CG PHE A 106 11.490 -3.733 2.619 1.00 0.00 C ATOM 895 CD1 PHE A 106 11.337 -3.861 3.990 1.00 0.00 C ATOM 896 CD2 PHE A 106 12.677 -3.210 2.126 1.00 0.00 C ATOM 897 CE1 PHE A 106 12.346 -3.478 4.853 1.00 0.00 C ATOM 898 CE2 PHE A 106 13.688 -2.824 2.985 1.00 0.00 C ATOM 899 CZ PHE A 106 13.523 -2.958 4.350 1.00 0.00 C ATOM 0 H PHE A 106 11.808 -5.878 0.522 1.00 0.00 H new ATOM 0 HA PHE A 106 9.929 -5.962 2.727 1.00 0.00 H new ATOM 0 HB2 PHE A 106 10.646 -3.848 0.674 1.00 0.00 H new ATOM 0 HB3 PHE A 106 9.476 -3.613 1.957 1.00 0.00 H new ATOM 0 HD1 PHE A 106 10.418 -4.265 4.389 1.00 0.00 H new ATOM 0 HD2 PHE A 106 12.812 -3.104 1.060 1.00 0.00 H new ATOM 0 HE1 PHE A 106 12.215 -3.585 5.920 1.00 0.00 H new ATOM 0 HE2 PHE A 106 14.607 -2.418 2.589 1.00 0.00 H new ATOM 0 HZ PHE A 106 14.313 -2.657 5.023 1.00 0.00 H new ATOM 909 N LEU A 107 9.069 -6.373 -0.362 1.00 0.00 N ATOM 910 CA LEU A 107 8.001 -6.652 -1.319 1.00 0.00 C ATOM 911 C LEU A 107 6.963 -7.598 -0.736 1.00 0.00 C ATOM 912 O LEU A 107 5.764 -7.354 -0.851 1.00 0.00 O ATOM 913 CB LEU A 107 8.610 -7.240 -2.600 1.00 0.00 C ATOM 914 CG LEU A 107 7.630 -7.800 -3.630 1.00 0.00 C ATOM 915 CD1 LEU A 107 6.630 -6.742 -4.036 1.00 0.00 C ATOM 916 CD2 LEU A 107 8.384 -8.285 -4.852 1.00 0.00 C ATOM 0 H LEU A 107 10.004 -6.540 -0.733 1.00 0.00 H new ATOM 0 HA LEU A 107 7.490 -5.718 -1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 107 9.204 -6.464 -3.082 1.00 0.00 H new ATOM 0 HB3 LEU A 107 9.297 -8.037 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 107 7.095 -8.637 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 107 5.939 -7.157 -4.770 1.00 0.00 H new ATOM 0 HD12 LEU A 107 6.073 -6.412 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 107 7.156 -5.893 -4.472 1.00 0.00 H new ATOM 0 HD21 LEU A 107 7.678 -8.683 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 107 8.933 -7.454 -5.294 1.00 0.00 H new ATOM 0 HD23 LEU A 107 9.084 -9.068 -4.561 1.00 0.00 H new ATOM 928 N ASP A 108 7.424 -8.659 -0.097 1.00 0.00 N ATOM 929 CA ASP A 108 6.516 -9.636 0.483 1.00 0.00 C ATOM 930 C ASP A 108 5.713 -9.002 1.616 1.00 0.00 C ATOM 931 O ASP A 108 4.499 -9.162 1.689 1.00 0.00 O ATOM 932 CB ASP A 108 7.286 -10.858 0.990 1.00 0.00 C ATOM 933 CG ASP A 108 6.370 -12.024 1.313 1.00 0.00 C ATOM 934 OD1 ASP A 108 5.724 -12.550 0.383 1.00 0.00 O ATOM 935 OD2 ASP A 108 6.310 -12.437 2.490 1.00 0.00 O ATOM 0 H ASP A 108 8.414 -8.866 0.034 1.00 0.00 H new ATOM 0 HA ASP A 108 5.825 -9.968 -0.292 1.00 0.00 H new ATOM 0 HB2 ASP A 108 8.011 -11.166 0.236 1.00 0.00 H new ATOM 0 HB3 ASP A 108 7.850 -10.585 1.882 1.00 0.00 H new ATOM 940 N GLN A 109 6.395 -8.233 2.464 1.00 0.00 N ATOM 941 CA GLN A 109 5.764 -7.592 3.614 1.00 0.00 C ATOM 942 C GLN A 109 4.650 -6.637 3.188 1.00 0.00 C ATOM 943 O GLN A 109 3.534 -6.700 3.706 1.00 0.00 O ATOM 944 CB GLN A 109 6.822 -6.818 4.410 1.00 0.00 C ATOM 945 CG GLN A 109 6.244 -5.727 5.297 1.00 0.00 C ATOM 946 CD GLN A 109 7.305 -4.860 5.945 1.00 0.00 C ATOM 947 OE1 GLN A 109 7.790 -5.161 7.035 1.00 0.00 O ATOM 948 NE2 GLN A 109 7.662 -3.766 5.284 1.00 0.00 N ATOM 0 H GLN A 109 7.392 -8.039 2.374 1.00 0.00 H new ATOM 0 HA GLN A 109 5.320 -8.372 4.232 1.00 0.00 H new ATOM 0 HB2 GLN A 109 7.382 -7.519 5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 109 7.531 -6.370 3.714 1.00 0.00 H new ATOM 0 HG2 GLN A 109 5.582 -5.097 4.703 1.00 0.00 H new ATOM 0 HG3 GLN A 109 5.634 -6.186 6.075 1.00 0.00 H new ATOM 0 HE21 GLN A 109 7.235 -3.553 4.382 1.00 0.00 H new ATOM 0 HE22 GLN A 109 8.363 -3.138 5.678 1.00 0.00 H new ATOM 957 N VAL A 110 4.951 -5.767 2.233 1.00 0.00 N ATOM 958 CA VAL A 110 3.986 -4.779 1.790 1.00 0.00 C ATOM 959 C VAL A 110 2.835 -5.433 1.036 1.00 0.00 C ATOM 960 O VAL A 110 1.675 -5.090 1.245 1.00 0.00 O ATOM 961 CB VAL A 110 4.634 -3.683 0.913 1.00 0.00 C ATOM 962 CG1 VAL A 110 5.268 -2.614 1.768 1.00 0.00 C ATOM 963 CG2 VAL A 110 5.694 -4.259 0.008 1.00 0.00 C ATOM 0 H VAL A 110 5.851 -5.728 1.755 1.00 0.00 H new ATOM 0 HA VAL A 110 3.595 -4.302 2.689 1.00 0.00 H new ATOM 0 HB VAL A 110 3.837 -3.250 0.308 1.00 0.00 H new ATOM 0 HG11 VAL A 110 5.717 -1.855 1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 110 4.507 -2.154 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.039 -3.060 2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.130 -3.462 -0.595 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.473 -4.725 0.611 1.00 0.00 H new ATOM 0 HG23 VAL A 110 5.246 -5.006 -0.647 1.00 0.00 H new ATOM 973 N ALA A 111 3.166 -6.395 0.184 1.00 0.00 N ATOM 974 CA ALA A 111 2.166 -7.097 -0.615 1.00 0.00 C ATOM 975 C ALA A 111 1.197 -7.884 0.263 1.00 0.00 C ATOM 976 O ALA A 111 -0.003 -7.912 0.002 1.00 0.00 O ATOM 977 CB ALA A 111 2.838 -8.017 -1.615 1.00 0.00 C ATOM 0 H ALA A 111 4.124 -6.709 0.027 1.00 0.00 H new ATOM 0 HA ALA A 111 1.589 -6.347 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 111 2.078 -8.533 -2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 111 3.474 -7.431 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 111 3.446 -8.750 -1.084 1.00 0.00 H new ATOM 983 N LYS A 112 1.719 -8.519 1.305 1.00 0.00 N ATOM 984 CA LYS A 112 0.885 -9.286 2.225 1.00 0.00 C ATOM 985 C LYS A 112 -0.104 -8.380 2.947 1.00 0.00 C ATOM 986 O LYS A 112 -1.261 -8.754 3.146 1.00 0.00 O ATOM 987 CB LYS A 112 1.752 -10.050 3.229 1.00 0.00 C ATOM 988 CG LYS A 112 2.536 -11.189 2.594 1.00 0.00 C ATOM 989 CD LYS A 112 1.635 -12.333 2.159 1.00 0.00 C ATOM 990 CE LYS A 112 0.957 -12.995 3.347 1.00 0.00 C ATOM 991 NZ LYS A 112 0.258 -14.251 2.964 1.00 0.00 N ATOM 0 H LYS A 112 2.713 -8.519 1.535 1.00 0.00 H new ATOM 0 HA LYS A 112 0.315 -10.010 1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 112 2.448 -9.356 3.701 1.00 0.00 H new ATOM 0 HB3 LYS A 112 1.116 -10.450 4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 112 3.085 -10.813 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 112 3.274 -11.560 3.305 1.00 0.00 H new ATOM 0 HD2 LYS A 112 0.878 -11.959 1.470 1.00 0.00 H new ATOM 0 HD3 LYS A 112 2.223 -13.073 1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 112 1.701 -13.214 4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 112 0.240 -12.302 3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 -0.190 -14.669 3.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 -0.470 -14.040 2.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 0.945 -14.924 2.567 1.00 0.00 H new ATOM 1005 N PHE A 113 0.344 -7.184 3.321 1.00 0.00 N ATOM 1006 CA PHE A 113 -0.543 -6.203 3.938 1.00 0.00 C ATOM 1007 C PHE A 113 -1.604 -5.762 2.931 1.00 0.00 C ATOM 1008 O PHE A 113 -2.777 -5.605 3.271 1.00 0.00 O ATOM 1009 CB PHE A 113 0.247 -4.988 4.442 1.00 0.00 C ATOM 1010 CG PHE A 113 -0.528 -4.136 5.410 1.00 0.00 C ATOM 1011 CD1 PHE A 113 -1.510 -3.271 4.958 1.00 0.00 C ATOM 1012 CD2 PHE A 113 -0.279 -4.206 6.772 1.00 0.00 C ATOM 1013 CE1 PHE A 113 -2.232 -2.494 5.843 1.00 0.00 C ATOM 1014 CE2 PHE A 113 -0.998 -3.430 7.662 1.00 0.00 C ATOM 1015 CZ PHE A 113 -1.977 -2.574 7.195 1.00 0.00 C ATOM 0 H PHE A 113 1.309 -6.873 3.209 1.00 0.00 H new ATOM 0 HA PHE A 113 -1.030 -6.668 4.795 1.00 0.00 H new ATOM 0 HB2 PHE A 113 1.162 -5.332 4.923 1.00 0.00 H new ATOM 0 HB3 PHE A 113 0.545 -4.378 3.589 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -1.714 -3.203 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 113 0.485 -4.874 7.142 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -2.996 -1.824 5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -0.795 -3.493 8.721 1.00 0.00 H new ATOM 0 HZ PHE A 113 -2.542 -1.968 7.889 1.00 0.00 H new ATOM 1025 N ILE A 114 -1.178 -5.586 1.686 1.00 0.00 N ATOM 1026 CA ILE A 114 -2.082 -5.248 0.598 1.00 0.00 C ATOM 1027 C ILE A 114 -3.186 -6.292 0.466 1.00 0.00 C ATOM 1028 O ILE A 114 -4.369 -5.962 0.373 1.00 0.00 O ATOM 1029 CB ILE A 114 -1.312 -5.173 -0.726 1.00 0.00 C ATOM 1030 CG1 ILE A 114 -0.408 -3.943 -0.746 1.00 0.00 C ATOM 1031 CG2 ILE A 114 -2.275 -5.154 -1.898 1.00 0.00 C ATOM 1032 CD1 ILE A 114 0.743 -4.067 -1.713 1.00 0.00 C ATOM 0 H ILE A 114 -0.201 -5.673 1.405 1.00 0.00 H new ATOM 0 HA ILE A 114 -2.528 -4.279 0.823 1.00 0.00 H new ATOM 0 HB ILE A 114 -0.684 -6.060 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -1.002 -3.068 -1.009 1.00 0.00 H new ATOM 0 HG13 ILE A 114 -0.015 -3.772 0.256 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -1.713 -5.101 -2.830 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -2.877 -6.063 -1.889 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -2.928 -4.285 -1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 114 1.346 -3.160 -1.679 1.00 0.00 H new ATOM 0 HD12 ILE A 114 1.359 -4.923 -1.438 1.00 0.00 H new ATOM 0 HD13 ILE A 114 0.357 -4.208 -2.722 1.00 0.00 H new ATOM 1044 N ILE A 115 -2.781 -7.555 0.478 1.00 0.00 N ATOM 1045 CA ILE A 115 -3.716 -8.660 0.371 1.00 0.00 C ATOM 1046 C ILE A 115 -4.706 -8.637 1.517 1.00 0.00 C ATOM 1047 O ILE A 115 -5.911 -8.715 1.303 1.00 0.00 O ATOM 1048 CB ILE A 115 -2.986 -10.013 0.386 1.00 0.00 C ATOM 1049 CG1 ILE A 115 -2.251 -10.234 -0.934 1.00 0.00 C ATOM 1050 CG2 ILE A 115 -3.973 -11.142 0.661 1.00 0.00 C ATOM 1051 CD1 ILE A 115 -1.120 -11.230 -0.842 1.00 0.00 C ATOM 0 H ILE A 115 -1.805 -7.838 0.561 1.00 0.00 H new ATOM 0 HA ILE A 115 -4.241 -8.543 -0.577 1.00 0.00 H new ATOM 0 HB ILE A 115 -2.246 -10.007 1.187 1.00 0.00 H new ATOM 0 HG12 ILE A 115 -2.964 -10.577 -1.683 1.00 0.00 H new ATOM 0 HG13 ILE A 115 -1.855 -9.280 -1.283 1.00 0.00 H new ATOM 0 HG21 ILE A 115 -3.443 -12.095 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 115 -4.448 -10.983 1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 115 -4.735 -11.157 -0.118 1.00 0.00 H new ATOM 0 HD11 ILE A 115 -0.646 -11.334 -1.818 1.00 0.00 H new ATOM 0 HD12 ILE A 115 -0.385 -10.880 -0.117 1.00 0.00 H new ATOM 0 HD13 ILE A 115 -1.511 -12.196 -0.524 1.00 0.00 H new ATOM 1063 N ASP A 116 -4.176 -8.505 2.725 1.00 0.00 N ATOM 1064 CA ASP A 116 -4.970 -8.588 3.944 1.00 0.00 C ATOM 1065 C ASP A 116 -6.110 -7.571 3.939 1.00 0.00 C ATOM 1066 O ASP A 116 -7.205 -7.862 4.412 1.00 0.00 O ATOM 1067 CB ASP A 116 -4.065 -8.400 5.164 1.00 0.00 C ATOM 1068 CG ASP A 116 -4.773 -8.634 6.477 1.00 0.00 C ATOM 1069 OD1 ASP A 116 -4.955 -9.816 6.844 1.00 0.00 O ATOM 1070 OD2 ASP A 116 -5.103 -7.649 7.164 1.00 0.00 O ATOM 0 H ASP A 116 -3.183 -8.337 2.888 1.00 0.00 H new ATOM 0 HA ASP A 116 -5.426 -9.577 3.994 1.00 0.00 H new ATOM 0 HB2 ASP A 116 -3.219 -9.084 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 116 -3.659 -7.388 5.154 1.00 0.00 H new ATOM 1075 N ASN A 117 -5.854 -6.397 3.370 1.00 0.00 N ATOM 1076 CA ASN A 117 -6.880 -5.357 3.232 1.00 0.00 C ATOM 1077 C ASN A 117 -8.092 -5.874 2.453 1.00 0.00 C ATOM 1078 O ASN A 117 -9.238 -5.546 2.769 1.00 0.00 O ATOM 1079 CB ASN A 117 -6.291 -4.124 2.530 1.00 0.00 C ATOM 1080 CG ASN A 117 -7.334 -3.060 2.221 1.00 0.00 C ATOM 1081 OD1 ASN A 117 -7.875 -3.088 1.007 1.00 0.00 O flip ATOM 1082 ND2 ASN A 117 -7.636 -2.208 3.055 1.00 0.00 N flip ATOM 0 H ASN A 117 -4.942 -6.137 2.994 1.00 0.00 H new ATOM 0 HA ASN A 117 -7.213 -5.077 4.231 1.00 0.00 H new ATOM 0 HB2 ASN A 117 -5.514 -3.691 3.160 1.00 0.00 H new ATOM 0 HB3 ASN A 117 -5.812 -4.436 1.602 1.00 0.00 H new ATOM 0 HD21 ASN A 117 -7.199 -2.219 3.977 1.00 0.00 H new ATOM 0 HD22 ASN A 117 -8.323 -1.490 2.825 1.00 0.00 H new ATOM 1089 N THR A 118 -7.831 -6.686 1.438 1.00 0.00 N ATOM 1090 CA THR A 118 -8.888 -7.262 0.619 1.00 0.00 C ATOM 1091 C THR A 118 -9.181 -8.707 1.033 1.00 0.00 C ATOM 1092 O THR A 118 -10.001 -9.389 0.418 1.00 0.00 O ATOM 1093 CB THR A 118 -8.507 -7.229 -0.873 1.00 0.00 C ATOM 1094 OG1 THR A 118 -7.138 -7.627 -1.033 1.00 0.00 O ATOM 1095 CG2 THR A 118 -8.718 -5.841 -1.464 1.00 0.00 C ATOM 0 H THR A 118 -6.889 -6.962 1.161 1.00 0.00 H new ATOM 0 HA THR A 118 -9.783 -6.659 0.774 1.00 0.00 H new ATOM 0 HB THR A 118 -9.154 -7.926 -1.407 1.00 0.00 H new ATOM 0 HG1 THR A 118 -6.848 -8.128 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 118 -8.441 -5.848 -2.518 1.00 0.00 H new ATOM 0 HG22 THR A 118 -9.767 -5.560 -1.367 1.00 0.00 H new ATOM 0 HG23 THR A 118 -8.098 -5.120 -0.931 1.00 0.00 H new