USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=14 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 83 TYR OH : rot 130:sc=-0.00403 USER MOD Set 1.2: A 118 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 95 ASN : amide:sc= 0.103 K(o=0.21,f=-1.1) USER MOD Set 2.2: A 98 GLN : amide:sc= 0.107 K(o=0.21,f=-0.47) USER MOD Single : A 59 TYR OH : rot 180:sc= -0.436 USER MOD Single : A 62 LYS NZ :NH3+ -163:sc= -0.0547 (180deg=-0.342) 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+ -154:sc= -0.293 (180deg=-1.13) USER MOD Single : A 84 ASN : amide:sc= -2.46! X(o=-2.5!,f=-2.1) USER MOD Single : A 85 THR OG1 : rot -74:sc= 0.916 USER MOD Single : A 86 SER OG : rot -25:sc= 0.148 USER MOD Single : A 92 THR OG1 : rot 4:sc= 1.22 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ 177:sc=-0.000763 (180deg=-0.0423) USER MOD Single : A 100 ASN : amide:sc= 0.675 X(o=0.67,f=0.56) USER MOD Single : A 103 ASN : amide:sc= -2.57! K(o=-2.6!,f=-1.2) USER MOD Single : A 105 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 112 LYS NZ :NH3+ 177:sc= 1.25 (180deg=1.23) USER MOD Single : A 117 ASN : amide:sc= -0.0762 X(o=-0.076,f=0) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -7.039 7.869 0.026 1.00 0.00 N ATOM 116 CA VAL A 57 -5.765 8.312 0.578 1.00 0.00 C ATOM 117 C VAL A 57 -4.982 9.170 -0.399 1.00 0.00 C ATOM 118 O VAL A 57 -4.639 8.731 -1.495 1.00 0.00 O ATOM 119 CB VAL A 57 -4.882 7.127 1.011 1.00 0.00 C ATOM 120 CG1 VAL A 57 -3.790 7.589 1.963 1.00 0.00 C ATOM 121 CG2 VAL A 57 -5.718 6.026 1.634 1.00 0.00 C ATOM 0 HA VAL A 57 -6.019 8.911 1.452 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.403 6.718 0.121 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.178 6.736 2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.164 8.331 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -4.244 8.032 2.850 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -5.070 5.201 1.931 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -6.236 6.414 2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -6.449 5.670 0.909 1.00 0.00 H new ATOM 131 N LEU A 58 -4.701 10.391 0.022 1.00 0.00 N ATOM 132 CA LEU A 58 -3.885 11.305 -0.750 1.00 0.00 C ATOM 133 C LEU A 58 -2.434 11.216 -0.288 1.00 0.00 C ATOM 134 O LEU A 58 -2.108 11.605 0.836 1.00 0.00 O ATOM 135 CB LEU A 58 -4.405 12.734 -0.577 1.00 0.00 C ATOM 136 CG LEU A 58 -3.630 13.815 -1.332 1.00 0.00 C ATOM 137 CD1 LEU A 58 -4.075 13.860 -2.781 1.00 0.00 C ATOM 138 CD2 LEU A 58 -3.821 15.172 -0.666 1.00 0.00 C ATOM 0 H LEU A 58 -5.033 10.774 0.907 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.938 11.034 -1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.445 12.765 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.394 12.979 0.485 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.568 13.570 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.517 14.633 -3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.888 12.894 -3.249 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -5.140 14.086 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.263 15.929 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -4.880 15.431 -0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.457 15.128 0.361 1.00 0.00 H new ATOM 150 N TYR A 59 -1.571 10.700 -1.147 1.00 0.00 N ATOM 151 CA TYR A 59 -0.160 10.595 -0.828 1.00 0.00 C ATOM 152 C TYR A 59 0.635 11.550 -1.721 1.00 0.00 C ATOM 153 O TYR A 59 0.603 11.444 -2.951 1.00 0.00 O ATOM 154 CB TYR A 59 0.340 9.141 -0.987 1.00 0.00 C ATOM 155 CG TYR A 59 0.656 8.748 -2.416 1.00 0.00 C ATOM 156 CD1 TYR A 59 -0.353 8.531 -3.344 1.00 0.00 C ATOM 157 CD2 TYR A 59 1.974 8.639 -2.844 1.00 0.00 C ATOM 158 CE1 TYR A 59 -0.057 8.217 -4.655 1.00 0.00 C ATOM 159 CE2 TYR A 59 2.278 8.317 -4.152 1.00 0.00 C ATOM 160 CZ TYR A 59 1.256 8.110 -5.054 1.00 0.00 C ATOM 161 OH TYR A 59 1.547 7.803 -6.363 1.00 0.00 O ATOM 0 H TYR A 59 -1.824 10.348 -2.070 1.00 0.00 H new ATOM 0 HA TYR A 59 -0.011 10.876 0.215 1.00 0.00 H new ATOM 0 HB2 TYR A 59 1.234 9.007 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -0.417 8.463 -0.594 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.385 8.609 -3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 59 2.775 8.809 -2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -0.854 8.056 -5.366 1.00 0.00 H new ATOM 0 HE2 TYR A 59 3.308 8.228 -4.466 1.00 0.00 H new ATOM 0 HH TYR A 59 2.519 7.766 -6.482 1.00 0.00 H new ATOM 171 N GLU A 60 1.288 12.521 -1.096 1.00 0.00 N ATOM 172 CA GLU A 60 2.183 13.457 -1.788 1.00 0.00 C ATOM 173 C GLU A 60 1.502 14.181 -2.959 1.00 0.00 C ATOM 174 O GLU A 60 2.172 14.789 -3.794 1.00 0.00 O ATOM 175 CB GLU A 60 3.425 12.721 -2.282 1.00 0.00 C ATOM 176 CG GLU A 60 4.141 11.964 -1.181 1.00 0.00 C ATOM 177 CD GLU A 60 4.759 12.874 -0.138 1.00 0.00 C ATOM 178 OE1 GLU A 60 4.056 13.240 0.831 1.00 0.00 O ATOM 179 OE2 GLU A 60 5.948 13.230 -0.281 1.00 0.00 O ATOM 0 H GLU A 60 1.216 12.687 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 60 2.465 14.221 -1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.138 12.023 -3.068 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.113 13.439 -2.728 1.00 0.00 H new ATOM 0 HG2 GLU A 60 3.436 11.290 -0.694 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.922 11.345 -1.623 1.00 0.00 H new ATOM 186 N GLY A 61 0.179 14.099 -3.028 1.00 0.00 N ATOM 187 CA GLY A 61 -0.555 14.817 -4.055 1.00 0.00 C ATOM 188 C GLY A 61 -1.432 13.927 -4.922 1.00 0.00 C ATOM 189 O GLY A 61 -2.386 14.410 -5.537 1.00 0.00 O ATOM 0 H GLY A 61 -0.399 13.549 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.179 15.573 -3.580 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.154 15.344 -4.693 1.00 0.00 H new ATOM 193 N LYS A 62 -1.125 12.635 -4.989 1.00 0.00 N ATOM 194 CA LYS A 62 -1.945 11.701 -5.762 1.00 0.00 C ATOM 195 C LYS A 62 -2.898 10.967 -4.834 1.00 0.00 C ATOM 196 O LYS A 62 -2.614 10.807 -3.653 1.00 0.00 O ATOM 197 CB LYS A 62 -1.080 10.680 -6.502 1.00 0.00 C ATOM 198 CG LYS A 62 -1.847 9.874 -7.541 1.00 0.00 C ATOM 199 CD LYS A 62 -1.003 8.759 -8.139 1.00 0.00 C ATOM 200 CE LYS A 62 0.101 9.293 -9.038 1.00 0.00 C ATOM 201 NZ LYS A 62 -0.442 10.026 -10.212 1.00 0.00 N ATOM 0 H LYS A 62 -0.323 12.211 -4.523 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.505 12.277 -6.498 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.257 11.200 -6.992 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.638 9.996 -5.777 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -2.738 9.447 -7.082 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -2.186 10.538 -8.336 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -0.562 8.169 -7.336 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -1.643 8.088 -8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.747 9.957 -8.463 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.720 8.465 -9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 0.299 10.121 -10.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -1.246 9.499 -10.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.759 10.971 -9.915 1.00 0.00 H new ATOM 215 N GLU A 63 -4.018 10.525 -5.367 1.00 0.00 N ATOM 216 CA GLU A 63 -4.998 9.808 -4.568 1.00 0.00 C ATOM 217 C GLU A 63 -5.045 8.333 -4.942 1.00 0.00 C ATOM 218 O GLU A 63 -4.942 7.965 -6.113 1.00 0.00 O ATOM 219 CB GLU A 63 -6.383 10.434 -4.716 1.00 0.00 C ATOM 220 CG GLU A 63 -6.484 11.819 -4.109 1.00 0.00 C ATOM 221 CD GLU A 63 -7.887 12.376 -4.163 1.00 0.00 C ATOM 222 OE1 GLU A 63 -8.346 12.737 -5.269 1.00 0.00 O ATOM 223 OE2 GLU A 63 -8.539 12.461 -3.099 1.00 0.00 O ATOM 0 H GLU A 63 -4.275 10.647 -6.347 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.690 9.885 -3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -6.638 10.490 -5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -7.120 9.784 -4.245 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -6.151 11.782 -3.072 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -5.809 12.493 -4.636 1.00 0.00 H new ATOM 230 N PHE A 64 -5.195 7.500 -3.926 1.00 0.00 N ATOM 231 CA PHE A 64 -5.290 6.061 -4.098 1.00 0.00 C ATOM 232 C PHE A 64 -6.343 5.496 -3.150 1.00 0.00 C ATOM 233 O PHE A 64 -6.857 6.227 -2.304 1.00 0.00 O ATOM 234 CB PHE A 64 -3.933 5.404 -3.835 1.00 0.00 C ATOM 235 CG PHE A 64 -3.201 5.016 -5.090 1.00 0.00 C ATOM 236 CD1 PHE A 64 -3.594 3.908 -5.820 1.00 0.00 C ATOM 237 CD2 PHE A 64 -2.127 5.760 -5.544 1.00 0.00 C ATOM 238 CE1 PHE A 64 -2.929 3.550 -6.976 1.00 0.00 C ATOM 239 CE2 PHE A 64 -1.456 5.407 -6.698 1.00 0.00 C ATOM 240 CZ PHE A 64 -1.859 4.301 -7.417 1.00 0.00 C ATOM 0 H PHE A 64 -5.255 7.805 -2.954 1.00 0.00 H new ATOM 0 HA PHE A 64 -5.585 5.846 -5.125 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -3.312 6.090 -3.259 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -4.081 4.516 -3.221 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -4.431 3.316 -5.481 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -1.809 6.629 -4.988 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -3.246 2.682 -7.535 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -0.617 5.996 -7.037 1.00 0.00 H new ATOM 0 HZ PHE A 64 -1.339 4.024 -8.322 1.00 0.00 H new ATOM 250 N ASP A 65 -6.650 4.207 -3.277 1.00 0.00 N ATOM 251 CA ASP A 65 -7.672 3.583 -2.430 1.00 0.00 C ATOM 252 C ASP A 65 -7.211 3.575 -0.990 1.00 0.00 C ATOM 253 O ASP A 65 -7.767 4.264 -0.133 1.00 0.00 O ATOM 254 CB ASP A 65 -7.970 2.139 -2.863 1.00 0.00 C ATOM 255 CG ASP A 65 -9.127 2.027 -3.834 1.00 0.00 C ATOM 256 OD1 ASP A 65 -10.047 2.873 -3.768 1.00 0.00 O ATOM 257 OD2 ASP A 65 -9.122 1.077 -4.653 1.00 0.00 O ATOM 0 H ASP A 65 -6.213 3.577 -3.950 1.00 0.00 H new ATOM 0 HA ASP A 65 -8.584 4.170 -2.535 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.078 1.714 -3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -8.189 1.540 -1.979 1.00 0.00 H new ATOM 262 N TYR A 66 -6.180 2.791 -0.747 1.00 0.00 N ATOM 263 CA TYR A 66 -5.582 2.674 0.565 1.00 0.00 C ATOM 264 C TYR A 66 -4.075 2.619 0.430 1.00 0.00 C ATOM 265 O TYR A 66 -3.544 1.703 -0.184 1.00 0.00 O ATOM 266 CB TYR A 66 -6.072 1.408 1.271 1.00 0.00 C ATOM 267 CG TYR A 66 -7.501 1.487 1.765 1.00 0.00 C ATOM 268 CD1 TYR A 66 -7.799 2.050 3.001 1.00 0.00 C ATOM 269 CD2 TYR A 66 -8.551 0.991 1.002 1.00 0.00 C ATOM 270 CE1 TYR A 66 -9.101 2.119 3.458 1.00 0.00 C ATOM 271 CE2 TYR A 66 -9.856 1.060 1.453 1.00 0.00 C ATOM 272 CZ TYR A 66 -10.124 1.622 2.682 1.00 0.00 C ATOM 273 OH TYR A 66 -11.422 1.688 3.136 1.00 0.00 O ATOM 0 H TYR A 66 -5.732 2.214 -1.459 1.00 0.00 H new ATOM 0 HA TYR A 66 -5.872 3.542 1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -5.982 0.565 0.585 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -5.418 1.201 2.118 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -7.000 2.440 3.614 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -8.344 0.544 0.041 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -9.315 2.561 4.420 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -10.661 0.675 0.845 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.022 1.295 2.469 1.00 0.00 H new ATOM 283 N VAL A 67 -3.382 3.601 0.967 1.00 0.00 N ATOM 284 CA VAL A 67 -1.937 3.552 0.966 1.00 0.00 C ATOM 285 C VAL A 67 -1.444 3.208 2.363 1.00 0.00 C ATOM 286 O VAL A 67 -2.020 3.638 3.366 1.00 0.00 O ATOM 287 CB VAL A 67 -1.278 4.865 0.465 1.00 0.00 C ATOM 288 CG1 VAL A 67 -2.129 5.522 -0.612 1.00 0.00 C ATOM 289 CG2 VAL A 67 -0.992 5.833 1.600 1.00 0.00 C ATOM 0 H VAL A 67 -3.788 4.429 1.403 1.00 0.00 H new ATOM 0 HA VAL A 67 -1.640 2.777 0.259 1.00 0.00 H new ATOM 0 HB VAL A 67 -0.317 4.595 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -1.647 6.440 -0.947 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -2.238 4.841 -1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -3.113 5.757 -0.206 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -0.531 6.736 1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -1.925 6.092 2.101 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -0.314 5.366 2.315 1.00 0.00 H new ATOM 299 N PHE A 68 -0.400 2.414 2.416 1.00 0.00 N ATOM 300 CA PHE A 68 0.144 1.943 3.675 1.00 0.00 C ATOM 301 C PHE A 68 1.271 2.866 4.118 1.00 0.00 C ATOM 302 O PHE A 68 1.866 3.556 3.299 1.00 0.00 O ATOM 303 CB PHE A 68 0.644 0.504 3.504 1.00 0.00 C ATOM 304 CG PHE A 68 1.217 -0.120 4.746 1.00 0.00 C ATOM 305 CD1 PHE A 68 0.568 -0.010 5.965 1.00 0.00 C ATOM 306 CD2 PHE A 68 2.411 -0.818 4.687 1.00 0.00 C ATOM 307 CE1 PHE A 68 1.099 -0.585 7.102 1.00 0.00 C ATOM 308 CE2 PHE A 68 2.948 -1.396 5.822 1.00 0.00 C ATOM 309 CZ PHE A 68 2.291 -1.280 7.032 1.00 0.00 C ATOM 0 H PHE A 68 0.097 2.075 1.592 1.00 0.00 H new ATOM 0 HA PHE A 68 -0.628 1.952 4.444 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -0.183 -0.113 3.154 1.00 0.00 H new ATOM 0 HB3 PHE A 68 1.405 0.490 2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -0.364 0.532 6.026 1.00 0.00 H new ATOM 0 HD2 PHE A 68 2.929 -0.912 3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.583 -0.492 8.046 1.00 0.00 H new ATOM 0 HE2 PHE A 68 3.880 -1.938 5.763 1.00 0.00 H new ATOM 0 HZ PHE A 68 2.708 -1.731 7.920 1.00 0.00 H new ATOM 319 N SER A 69 1.542 2.903 5.406 1.00 0.00 N ATOM 320 CA SER A 69 2.631 3.709 5.918 1.00 0.00 C ATOM 321 C SER A 69 3.878 2.840 6.073 1.00 0.00 C ATOM 322 O SER A 69 3.880 1.848 6.801 1.00 0.00 O ATOM 323 CB SER A 69 2.227 4.359 7.242 1.00 0.00 C ATOM 324 OG SER A 69 3.247 5.209 7.741 1.00 0.00 O ATOM 0 H SER A 69 1.024 2.386 6.116 1.00 0.00 H new ATOM 0 HA SER A 69 2.860 4.510 5.216 1.00 0.00 H new ATOM 0 HB2 SER A 69 1.311 4.933 7.101 1.00 0.00 H new ATOM 0 HB3 SER A 69 2.008 3.584 7.976 1.00 0.00 H new ATOM 0 HG SER A 69 2.955 5.609 8.587 1.00 0.00 H new ATOM 330 N ILE A 70 4.915 3.219 5.354 1.00 0.00 N ATOM 331 CA ILE A 70 6.147 2.461 5.273 1.00 0.00 C ATOM 332 C ILE A 70 7.248 3.125 6.081 1.00 0.00 C ATOM 333 O ILE A 70 7.609 4.278 5.833 1.00 0.00 O ATOM 334 CB ILE A 70 6.600 2.338 3.816 1.00 0.00 C ATOM 335 CG1 ILE A 70 5.553 1.574 3.027 1.00 0.00 C ATOM 336 CG2 ILE A 70 7.958 1.658 3.706 1.00 0.00 C ATOM 337 CD1 ILE A 70 5.315 0.160 3.507 1.00 0.00 C ATOM 0 H ILE A 70 4.926 4.076 4.801 1.00 0.00 H new ATOM 0 HA ILE A 70 5.955 1.469 5.683 1.00 0.00 H new ATOM 0 HB ILE A 70 6.708 3.340 3.402 1.00 0.00 H new ATOM 0 HG12 ILE A 70 4.612 2.122 3.070 1.00 0.00 H new ATOM 0 HG13 ILE A 70 5.856 1.543 1.980 1.00 0.00 H new ATOM 0 HG21 ILE A 70 8.246 1.589 2.657 1.00 0.00 H new ATOM 0 HG22 ILE A 70 8.702 2.241 4.249 1.00 0.00 H new ATOM 0 HG23 ILE A 70 7.899 0.657 4.133 1.00 0.00 H new ATOM 0 HD11 ILE A 70 4.552 -0.311 2.887 1.00 0.00 H new ATOM 0 HD12 ILE A 70 6.242 -0.409 3.437 1.00 0.00 H new ATOM 0 HD13 ILE A 70 4.979 0.179 4.544 1.00 0.00 H new ATOM 445 N TYR A 79 7.482 6.822 4.617 1.00 0.00 N ATOM 446 CA TYR A 79 7.169 6.576 3.220 1.00 0.00 C ATOM 447 C TYR A 79 5.777 5.985 3.131 1.00 0.00 C ATOM 448 O TYR A 79 5.234 5.572 4.143 1.00 0.00 O ATOM 449 CB TYR A 79 8.206 5.635 2.611 1.00 0.00 C ATOM 450 CG TYR A 79 9.531 6.313 2.362 1.00 0.00 C ATOM 451 CD1 TYR A 79 9.654 7.294 1.385 1.00 0.00 C ATOM 452 CD2 TYR A 79 10.652 5.993 3.115 1.00 0.00 C ATOM 453 CE1 TYR A 79 10.857 7.929 1.161 1.00 0.00 C ATOM 454 CE2 TYR A 79 11.860 6.629 2.900 1.00 0.00 C ATOM 455 CZ TYR A 79 11.954 7.596 1.921 1.00 0.00 C ATOM 456 OH TYR A 79 13.151 8.239 1.706 1.00 0.00 O ATOM 0 HA TYR A 79 7.196 7.509 2.658 1.00 0.00 H new ATOM 0 HB2 TYR A 79 8.356 4.786 3.278 1.00 0.00 H new ATOM 0 HB3 TYR A 79 7.823 5.238 1.671 1.00 0.00 H new ATOM 0 HD1 TYR A 79 8.793 7.563 0.791 1.00 0.00 H new ATOM 0 HD2 TYR A 79 10.579 5.235 3.881 1.00 0.00 H new ATOM 0 HE1 TYR A 79 10.938 8.684 0.393 1.00 0.00 H new ATOM 0 HE2 TYR A 79 12.724 6.371 3.494 1.00 0.00 H new ATOM 0 HH TYR A 79 13.826 7.890 2.325 1.00 0.00 H new ATOM 466 N LYS A 80 5.177 5.968 1.951 1.00 0.00 N ATOM 467 CA LYS A 80 3.822 5.438 1.815 1.00 0.00 C ATOM 468 C LYS A 80 3.731 4.480 0.633 1.00 0.00 C ATOM 469 O LYS A 80 4.386 4.671 -0.388 1.00 0.00 O ATOM 470 CB LYS A 80 2.787 6.564 1.664 1.00 0.00 C ATOM 471 CG LYS A 80 2.831 7.605 2.779 1.00 0.00 C ATOM 472 CD LYS A 80 2.695 6.984 4.170 1.00 0.00 C ATOM 473 CE LYS A 80 1.252 6.737 4.578 1.00 0.00 C ATOM 474 NZ LYS A 80 0.399 7.933 4.335 1.00 0.00 N ATOM 0 H LYS A 80 5.595 6.308 1.085 1.00 0.00 H new ATOM 0 HA LYS A 80 3.595 4.891 2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 80 2.947 7.064 0.709 1.00 0.00 H new ATOM 0 HB3 LYS A 80 1.790 6.124 1.631 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.771 8.155 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.029 8.328 2.628 1.00 0.00 H new ATOM 0 HD2 LYS A 80 3.239 6.040 4.194 1.00 0.00 H new ATOM 0 HD3 LYS A 80 3.165 7.641 4.902 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.856 5.888 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.213 6.471 5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -0.412 7.919 4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 0.957 8.796 4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.055 7.921 3.354 1.00 0.00 H new ATOM 488 N LEU A 81 2.903 3.460 0.790 1.00 0.00 N ATOM 489 CA LEU A 81 2.727 2.421 -0.213 1.00 0.00 C ATOM 490 C LEU A 81 1.302 2.504 -0.765 1.00 0.00 C ATOM 491 O LEU A 81 0.383 1.913 -0.202 1.00 0.00 O ATOM 492 CB LEU A 81 2.955 1.047 0.432 1.00 0.00 C ATOM 493 CG LEU A 81 3.394 -0.090 -0.496 1.00 0.00 C ATOM 494 CD1 LEU A 81 2.738 -1.382 -0.075 1.00 0.00 C ATOM 495 CD2 LEU A 81 3.081 0.207 -1.955 1.00 0.00 C ATOM 0 H LEU A 81 2.330 3.328 1.623 1.00 0.00 H new ATOM 0 HA LEU A 81 3.443 2.558 -1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 81 3.709 1.159 1.211 1.00 0.00 H new ATOM 0 HB3 LEU A 81 2.030 0.746 0.924 1.00 0.00 H new ATOM 0 HG LEU A 81 4.476 -0.185 -0.409 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.056 -2.185 -0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.029 -1.621 0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 81 1.655 -1.274 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 81 3.410 -0.627 -2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 81 2.007 0.347 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.602 1.114 -2.261 1.00 0.00 H new ATOM 507 N PRO A 82 1.098 3.260 -1.850 1.00 0.00 N ATOM 508 CA PRO A 82 -0.228 3.467 -2.448 1.00 0.00 C ATOM 509 C PRO A 82 -0.793 2.209 -3.090 1.00 0.00 C ATOM 510 O PRO A 82 -0.142 1.593 -3.930 1.00 0.00 O ATOM 511 CB PRO A 82 0.026 4.522 -3.524 1.00 0.00 C ATOM 512 CG PRO A 82 1.345 5.109 -3.190 1.00 0.00 C ATOM 513 CD PRO A 82 2.132 3.990 -2.586 1.00 0.00 C ATOM 0 HA PRO A 82 -0.959 3.758 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 82 0.034 4.076 -4.519 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -0.755 5.282 -3.522 1.00 0.00 H new ATOM 0 HG2 PRO A 82 1.838 5.501 -4.080 1.00 0.00 H new ATOM 0 HG3 PRO A 82 1.241 5.939 -2.491 1.00 0.00 H new ATOM 0 HD2 PRO A 82 2.609 3.370 -3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 82 2.922 4.354 -1.929 1.00 0.00 H new ATOM 521 N TYR A 83 -2.022 1.858 -2.722 1.00 0.00 N ATOM 522 CA TYR A 83 -2.669 0.666 -3.237 1.00 0.00 C ATOM 523 C TYR A 83 -4.072 0.991 -3.729 1.00 0.00 C ATOM 524 O TYR A 83 -4.854 1.634 -3.026 1.00 0.00 O ATOM 525 CB TYR A 83 -2.737 -0.416 -2.147 1.00 0.00 C ATOM 526 CG TYR A 83 -3.571 -1.621 -2.530 1.00 0.00 C ATOM 527 CD1 TYR A 83 -3.302 -2.332 -3.690 1.00 0.00 C ATOM 528 CD2 TYR A 83 -4.621 -2.049 -1.726 1.00 0.00 C ATOM 529 CE1 TYR A 83 -4.058 -3.432 -4.045 1.00 0.00 C ATOM 530 CE2 TYR A 83 -5.382 -3.148 -2.073 1.00 0.00 C ATOM 531 CZ TYR A 83 -5.096 -3.836 -3.236 1.00 0.00 C ATOM 532 OH TYR A 83 -5.850 -4.932 -3.586 1.00 0.00 O ATOM 0 H TYR A 83 -2.590 2.391 -2.063 1.00 0.00 H new ATOM 0 HA TYR A 83 -2.081 0.291 -4.075 1.00 0.00 H new ATOM 0 HB2 TYR A 83 -1.725 -0.746 -1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 83 -3.147 0.023 -1.238 1.00 0.00 H new ATOM 0 HD1 TYR A 83 -2.487 -2.020 -4.327 1.00 0.00 H new ATOM 0 HD2 TYR A 83 -4.845 -1.514 -0.815 1.00 0.00 H new ATOM 0 HE1 TYR A 83 -3.836 -3.973 -4.953 1.00 0.00 H new ATOM 0 HE2 TYR A 83 -6.196 -3.467 -1.439 1.00 0.00 H new ATOM 0 HH TYR A 83 -5.915 -5.542 -2.822 1.00 0.00 H new ATOM 542 N ASN A 84 -4.373 0.574 -4.948 1.00 0.00 N ATOM 543 CA ASN A 84 -5.732 0.609 -5.449 1.00 0.00 C ATOM 544 C ASN A 84 -6.229 -0.822 -5.530 1.00 0.00 C ATOM 545 O ASN A 84 -5.504 -1.709 -5.972 1.00 0.00 O ATOM 546 CB ASN A 84 -5.815 1.306 -6.816 1.00 0.00 C ATOM 547 CG ASN A 84 -5.284 0.468 -7.966 1.00 0.00 C ATOM 548 OD1 ASN A 84 -6.028 -0.284 -8.594 1.00 0.00 O ATOM 549 ND2 ASN A 84 -4.002 0.608 -8.266 1.00 0.00 N ATOM 0 H ASN A 84 -3.689 0.206 -5.609 1.00 0.00 H new ATOM 0 HA ASN A 84 -6.361 1.190 -4.774 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -6.854 1.566 -7.018 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -5.255 2.240 -6.771 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.599 0.082 -9.042 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.417 1.242 -7.721 1.00 0.00 H new ATOM 556 N THR A 85 -7.454 -1.045 -5.100 1.00 0.00 N ATOM 557 CA THR A 85 -7.952 -2.396 -4.862 1.00 0.00 C ATOM 558 C THR A 85 -8.068 -3.230 -6.141 1.00 0.00 C ATOM 559 O THR A 85 -8.289 -4.439 -6.085 1.00 0.00 O ATOM 560 CB THR A 85 -9.299 -2.346 -4.125 1.00 0.00 C ATOM 561 OG1 THR A 85 -10.215 -1.488 -4.826 1.00 0.00 O ATOM 562 CG2 THR A 85 -9.092 -1.827 -2.716 1.00 0.00 C ATOM 0 H THR A 85 -8.131 -0.307 -4.906 1.00 0.00 H new ATOM 0 HA THR A 85 -7.213 -2.896 -4.235 1.00 0.00 H new ATOM 0 HB THR A 85 -9.716 -3.352 -4.083 1.00 0.00 H new ATOM 0 HG1 THR A 85 -9.964 -0.552 -4.679 1.00 0.00 H new ATOM 0 HG21 THR A 85 -10.050 -1.793 -2.196 1.00 0.00 H new ATOM 0 HG22 THR A 85 -8.412 -2.489 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 85 -8.665 -0.825 -2.756 1.00 0.00 H new ATOM 570 N SER A 86 -7.915 -2.585 -7.283 1.00 0.00 N ATOM 571 CA SER A 86 -7.991 -3.271 -8.565 1.00 0.00 C ATOM 572 C SER A 86 -6.648 -3.916 -8.928 1.00 0.00 C ATOM 573 O SER A 86 -6.572 -4.737 -9.845 1.00 0.00 O ATOM 574 CB SER A 86 -8.424 -2.285 -9.656 1.00 0.00 C ATOM 575 OG SER A 86 -8.525 -2.913 -10.924 1.00 0.00 O ATOM 0 H SER A 86 -7.737 -1.583 -7.351 1.00 0.00 H new ATOM 0 HA SER A 86 -8.732 -4.067 -8.487 1.00 0.00 H new ATOM 0 HB2 SER A 86 -9.386 -1.848 -9.389 1.00 0.00 H new ATOM 0 HB3 SER A 86 -7.706 -1.467 -9.712 1.00 0.00 H new ATOM 0 HG SER A 86 -7.937 -3.696 -10.949 1.00 0.00 H new ATOM 581 N ASP A 87 -5.594 -3.563 -8.197 1.00 0.00 N ATOM 582 CA ASP A 87 -4.249 -4.031 -8.529 1.00 0.00 C ATOM 583 C ASP A 87 -3.852 -5.208 -7.641 1.00 0.00 C ATOM 584 O ASP A 87 -4.500 -5.487 -6.628 1.00 0.00 O ATOM 585 CB ASP A 87 -3.241 -2.885 -8.375 1.00 0.00 C ATOM 586 CG ASP A 87 -1.931 -3.153 -9.092 1.00 0.00 C ATOM 587 OD1 ASP A 87 -1.901 -3.029 -10.337 1.00 0.00 O ATOM 588 OD2 ASP A 87 -0.926 -3.464 -8.424 1.00 0.00 O ATOM 0 H ASP A 87 -5.643 -2.959 -7.377 1.00 0.00 H new ATOM 0 HA ASP A 87 -4.246 -4.369 -9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -3.681 -1.966 -8.763 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -3.043 -2.721 -7.316 1.00 0.00 H new ATOM 593 N ASP A 88 -2.800 -5.911 -8.034 1.00 0.00 N ATOM 594 CA ASP A 88 -2.288 -7.033 -7.259 1.00 0.00 C ATOM 595 C ASP A 88 -1.258 -6.540 -6.263 1.00 0.00 C ATOM 596 O ASP A 88 -0.463 -5.660 -6.567 1.00 0.00 O ATOM 597 CB ASP A 88 -1.662 -8.088 -8.171 1.00 0.00 C ATOM 598 CG ASP A 88 -2.700 -8.826 -8.988 1.00 0.00 C ATOM 599 OD1 ASP A 88 -3.540 -9.526 -8.383 1.00 0.00 O ATOM 600 OD2 ASP A 88 -2.675 -8.718 -10.230 1.00 0.00 O ATOM 0 H ASP A 88 -2.281 -5.723 -8.891 1.00 0.00 H new ATOM 0 HA ASP A 88 -3.121 -7.491 -6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 88 -0.948 -7.609 -8.841 1.00 0.00 H new ATOM 0 HB3 ASP A 88 -1.103 -8.802 -7.567 1.00 0.00 H new ATOM 605 N PRO A 89 -1.241 -7.128 -5.058 1.00 0.00 N ATOM 606 CA PRO A 89 -0.394 -6.657 -3.967 1.00 0.00 C ATOM 607 C PRO A 89 1.067 -6.769 -4.295 1.00 0.00 C ATOM 608 O PRO A 89 1.849 -5.896 -3.947 1.00 0.00 O ATOM 609 CB PRO A 89 -0.749 -7.573 -2.795 1.00 0.00 C ATOM 610 CG PRO A 89 -2.056 -8.175 -3.163 1.00 0.00 C ATOM 611 CD PRO A 89 -2.027 -8.302 -4.659 1.00 0.00 C ATOM 0 HA PRO A 89 -0.564 -5.601 -3.755 1.00 0.00 H new ATOM 0 HB2 PRO A 89 0.012 -8.340 -2.648 1.00 0.00 H new ATOM 0 HB3 PRO A 89 -0.821 -7.012 -1.863 1.00 0.00 H new ATOM 0 HG2 PRO A 89 -2.189 -9.147 -2.688 1.00 0.00 H new ATOM 0 HG3 PRO A 89 -2.884 -7.546 -2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 89 -1.559 -9.233 -4.979 1.00 0.00 H new ATOM 0 HD3 PRO A 89 -3.029 -8.285 -5.088 1.00 0.00 H new ATOM 619 N TRP A 90 1.437 -7.837 -4.974 1.00 0.00 N ATOM 620 CA TRP A 90 2.826 -8.026 -5.337 1.00 0.00 C ATOM 621 C TRP A 90 3.220 -7.040 -6.432 1.00 0.00 C ATOM 622 O TRP A 90 4.365 -6.627 -6.502 1.00 0.00 O ATOM 623 CB TRP A 90 3.112 -9.476 -5.749 1.00 0.00 C ATOM 624 CG TRP A 90 2.453 -9.919 -7.020 1.00 0.00 C ATOM 625 CD1 TRP A 90 1.137 -10.232 -7.200 1.00 0.00 C ATOM 626 CD2 TRP A 90 3.093 -10.126 -8.283 1.00 0.00 C ATOM 627 NE1 TRP A 90 0.919 -10.610 -8.501 1.00 0.00 N ATOM 628 CE2 TRP A 90 2.103 -10.554 -9.187 1.00 0.00 C ATOM 629 CE3 TRP A 90 4.406 -9.986 -8.741 1.00 0.00 C ATOM 630 CZ2 TRP A 90 2.386 -10.846 -10.517 1.00 0.00 C ATOM 631 CZ3 TRP A 90 4.686 -10.276 -10.062 1.00 0.00 C ATOM 632 CH2 TRP A 90 3.679 -10.702 -10.938 1.00 0.00 C ATOM 0 H TRP A 90 0.805 -8.577 -5.281 1.00 0.00 H new ATOM 0 HA TRP A 90 3.440 -7.825 -4.459 1.00 0.00 H new ATOM 0 HB2 TRP A 90 4.190 -9.601 -5.854 1.00 0.00 H new ATOM 0 HB3 TRP A 90 2.792 -10.136 -4.943 1.00 0.00 H new ATOM 0 HD1 TRP A 90 0.379 -10.189 -6.432 1.00 0.00 H new ATOM 0 HE1 TRP A 90 0.020 -10.888 -8.894 1.00 0.00 H new ATOM 0 HE3 TRP A 90 5.188 -9.657 -8.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 90 1.611 -11.175 -11.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 90 5.698 -10.173 -10.426 1.00 0.00 H new ATOM 0 HH2 TRP A 90 3.929 -10.921 -11.966 1.00 0.00 H new ATOM 643 N LEU A 91 2.264 -6.654 -7.270 1.00 0.00 N ATOM 644 CA LEU A 91 2.505 -5.633 -8.289 1.00 0.00 C ATOM 645 C LEU A 91 2.594 -4.246 -7.661 1.00 0.00 C ATOM 646 O LEU A 91 3.510 -3.474 -7.958 1.00 0.00 O ATOM 647 CB LEU A 91 1.391 -5.647 -9.333 1.00 0.00 C ATOM 648 CG LEU A 91 1.276 -6.930 -10.151 1.00 0.00 C ATOM 649 CD1 LEU A 91 0.143 -6.818 -11.156 1.00 0.00 C ATOM 650 CD2 LEU A 91 2.587 -7.217 -10.857 1.00 0.00 C ATOM 0 H LEU A 91 1.316 -7.030 -7.266 1.00 0.00 H new ATOM 0 HA LEU A 91 3.455 -5.863 -8.772 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.441 -5.472 -8.828 1.00 0.00 H new ATOM 0 HB3 LEU A 91 1.547 -4.813 -10.017 1.00 0.00 H new ATOM 0 HG LEU A 91 1.055 -7.757 -9.477 1.00 0.00 H new ATOM 0 HD11 LEU A 91 0.074 -7.741 -11.731 1.00 0.00 H new ATOM 0 HD12 LEU A 91 -0.796 -6.648 -10.629 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.336 -5.984 -11.830 1.00 0.00 H new ATOM 0 HD21 LEU A 91 2.494 -8.135 -11.438 1.00 0.00 H new ATOM 0 HD22 LEU A 91 2.831 -6.389 -11.523 1.00 0.00 H new ATOM 0 HD23 LEU A 91 3.380 -7.334 -10.118 1.00 0.00 H new ATOM 662 N THR A 92 1.644 -3.950 -6.780 1.00 0.00 N ATOM 663 CA THR A 92 1.604 -2.676 -6.075 1.00 0.00 C ATOM 664 C THR A 92 2.865 -2.482 -5.241 1.00 0.00 C ATOM 665 O THR A 92 3.530 -1.446 -5.313 1.00 0.00 O ATOM 666 CB THR A 92 0.375 -2.612 -5.146 1.00 0.00 C ATOM 667 OG1 THR A 92 -0.835 -2.720 -5.905 1.00 0.00 O ATOM 668 CG2 THR A 92 0.359 -1.323 -4.340 1.00 0.00 C ATOM 0 H THR A 92 0.883 -4.584 -6.536 1.00 0.00 H new ATOM 0 HA THR A 92 1.539 -1.884 -6.822 1.00 0.00 H new ATOM 0 HB THR A 92 0.442 -3.452 -4.454 1.00 0.00 H new ATOM 0 HG1 THR A 92 -0.617 -2.870 -6.849 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.520 -1.308 -3.695 1.00 0.00 H new ATOM 0 HG22 THR A 92 1.259 -1.265 -3.728 1.00 0.00 H new ATOM 0 HG23 THR A 92 0.326 -0.470 -5.018 1.00 0.00 H new ATOM 676 N ALA A 93 3.191 -3.504 -4.469 1.00 0.00 N ATOM 677 CA ALA A 93 4.355 -3.484 -3.614 1.00 0.00 C ATOM 678 C ALA A 93 5.633 -3.400 -4.435 1.00 0.00 C ATOM 679 O ALA A 93 6.566 -2.687 -4.075 1.00 0.00 O ATOM 680 CB ALA A 93 4.357 -4.729 -2.759 1.00 0.00 C ATOM 0 H ALA A 93 2.653 -4.369 -4.420 1.00 0.00 H new ATOM 0 HA ALA A 93 4.315 -2.601 -2.976 1.00 0.00 H new ATOM 0 HB1 ALA A 93 5.232 -4.723 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.454 -4.753 -2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 93 4.386 -5.610 -3.400 1.00 0.00 H new ATOM 686 N TYR A 94 5.655 -4.125 -5.546 1.00 0.00 N ATOM 687 CA TYR A 94 6.813 -4.160 -6.427 1.00 0.00 C ATOM 688 C TYR A 94 7.064 -2.779 -7.016 1.00 0.00 C ATOM 689 O TYR A 94 8.200 -2.314 -7.069 1.00 0.00 O ATOM 690 CB TYR A 94 6.580 -5.170 -7.545 1.00 0.00 C ATOM 691 CG TYR A 94 7.835 -5.603 -8.262 1.00 0.00 C ATOM 692 CD1 TYR A 94 8.422 -4.784 -9.207 1.00 0.00 C ATOM 693 CD2 TYR A 94 8.421 -6.834 -7.999 1.00 0.00 C ATOM 694 CE1 TYR A 94 9.560 -5.174 -9.882 1.00 0.00 C ATOM 695 CE2 TYR A 94 9.563 -7.234 -8.666 1.00 0.00 C ATOM 696 CZ TYR A 94 10.130 -6.399 -9.607 1.00 0.00 C ATOM 697 OH TYR A 94 11.265 -6.794 -10.281 1.00 0.00 O ATOM 0 H TYR A 94 4.875 -4.702 -5.860 1.00 0.00 H new ATOM 0 HA TYR A 94 7.689 -4.460 -5.852 1.00 0.00 H new ATOM 0 HB2 TYR A 94 6.092 -6.051 -7.127 1.00 0.00 H new ATOM 0 HB3 TYR A 94 5.891 -4.738 -8.271 1.00 0.00 H new ATOM 0 HD1 TYR A 94 7.982 -3.821 -9.421 1.00 0.00 H new ATOM 0 HD2 TYR A 94 7.978 -7.488 -7.263 1.00 0.00 H new ATOM 0 HE1 TYR A 94 10.002 -4.523 -10.622 1.00 0.00 H new ATOM 0 HE2 TYR A 94 10.009 -8.194 -8.452 1.00 0.00 H new ATOM 0 HH TYR A 94 11.539 -7.682 -9.969 1.00 0.00 H new ATOM 707 N ASN A 95 5.987 -2.124 -7.443 1.00 0.00 N ATOM 708 CA ASN A 95 6.081 -0.790 -8.034 1.00 0.00 C ATOM 709 C ASN A 95 6.679 0.203 -7.041 1.00 0.00 C ATOM 710 O ASN A 95 7.567 0.981 -7.386 1.00 0.00 O ATOM 711 CB ASN A 95 4.707 -0.302 -8.495 1.00 0.00 C ATOM 712 CG ASN A 95 4.789 0.986 -9.293 1.00 0.00 C ATOM 713 OD1 ASN A 95 5.790 1.261 -9.955 1.00 0.00 O ATOM 714 ND2 ASN A 95 3.734 1.787 -9.241 1.00 0.00 N ATOM 0 H ASN A 95 5.038 -2.495 -7.391 1.00 0.00 H new ATOM 0 HA ASN A 95 6.738 -0.856 -8.901 1.00 0.00 H new ATOM 0 HB2 ASN A 95 4.236 -1.074 -9.103 1.00 0.00 H new ATOM 0 HB3 ASN A 95 4.069 -0.147 -7.625 1.00 0.00 H new ATOM 0 HD21 ASN A 95 3.734 2.665 -9.761 1.00 0.00 H new ATOM 0 HD22 ASN A 95 2.922 1.526 -8.681 1.00 0.00 H new ATOM 721 N PHE A 96 6.200 0.169 -5.804 1.00 0.00 N ATOM 722 CA PHE A 96 6.748 1.023 -4.755 1.00 0.00 C ATOM 723 C PHE A 96 8.188 0.626 -4.446 1.00 0.00 C ATOM 724 O PHE A 96 9.049 1.483 -4.240 1.00 0.00 O ATOM 725 CB PHE A 96 5.879 0.968 -3.495 1.00 0.00 C ATOM 726 CG PHE A 96 6.474 1.694 -2.318 1.00 0.00 C ATOM 727 CD1 PHE A 96 6.702 3.062 -2.379 1.00 0.00 C ATOM 728 CD2 PHE A 96 6.814 1.013 -1.159 1.00 0.00 C ATOM 729 CE1 PHE A 96 7.251 3.735 -1.307 1.00 0.00 C ATOM 730 CE2 PHE A 96 7.365 1.683 -0.084 1.00 0.00 C ATOM 731 CZ PHE A 96 7.584 3.045 -0.158 1.00 0.00 C ATOM 0 H PHE A 96 5.437 -0.437 -5.502 1.00 0.00 H new ATOM 0 HA PHE A 96 6.747 2.053 -5.113 1.00 0.00 H new ATOM 0 HB2 PHE A 96 4.902 1.396 -3.719 1.00 0.00 H new ATOM 0 HB3 PHE A 96 5.715 -0.075 -3.223 1.00 0.00 H new ATOM 0 HD1 PHE A 96 6.447 3.606 -3.276 1.00 0.00 H new ATOM 0 HD2 PHE A 96 6.646 -0.052 -1.096 1.00 0.00 H new ATOM 0 HE1 PHE A 96 7.420 4.800 -1.366 1.00 0.00 H new ATOM 0 HE2 PHE A 96 7.625 1.142 0.814 1.00 0.00 H new ATOM 0 HZ PHE A 96 8.015 3.570 0.682 1.00 0.00 H new ATOM 741 N LEU A 97 8.443 -0.673 -4.440 1.00 0.00 N ATOM 742 CA LEU A 97 9.773 -1.190 -4.162 1.00 0.00 C ATOM 743 C LEU A 97 10.786 -0.697 -5.191 1.00 0.00 C ATOM 744 O LEU A 97 11.858 -0.233 -4.832 1.00 0.00 O ATOM 745 CB LEU A 97 9.749 -2.716 -4.140 1.00 0.00 C ATOM 746 CG LEU A 97 10.387 -3.341 -2.909 1.00 0.00 C ATOM 747 CD1 LEU A 97 9.583 -2.978 -1.676 1.00 0.00 C ATOM 748 CD2 LEU A 97 10.475 -4.843 -3.062 1.00 0.00 C ATOM 0 H LEU A 97 7.743 -1.391 -4.625 1.00 0.00 H new ATOM 0 HA LEU A 97 10.080 -0.821 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 97 8.714 -3.051 -4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 97 10.262 -3.087 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 97 11.399 -2.952 -2.799 1.00 0.00 H new ATOM 0 HD11 LEU A 97 10.043 -3.428 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 97 9.563 -1.894 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 97 8.564 -3.351 -1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 97 10.934 -5.273 -2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 97 9.474 -5.255 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 97 11.081 -5.085 -3.935 1.00 0.00 H new ATOM 760 N GLN A 98 10.446 -0.787 -6.470 1.00 0.00 N ATOM 761 CA GLN A 98 11.339 -0.305 -7.519 1.00 0.00 C ATOM 762 C GLN A 98 11.427 1.220 -7.505 1.00 0.00 C ATOM 763 O GLN A 98 12.497 1.791 -7.726 1.00 0.00 O ATOM 764 CB GLN A 98 10.916 -0.819 -8.901 1.00 0.00 C ATOM 765 CG GLN A 98 9.481 -0.506 -9.266 1.00 0.00 C ATOM 766 CD GLN A 98 9.120 -0.937 -10.675 1.00 0.00 C ATOM 767 OE1 GLN A 98 9.690 -1.886 -11.218 1.00 0.00 O ATOM 768 NE2 GLN A 98 8.162 -0.250 -11.274 1.00 0.00 N ATOM 0 H GLN A 98 9.569 -1.185 -6.805 1.00 0.00 H new ATOM 0 HA GLN A 98 12.332 -0.703 -7.312 1.00 0.00 H new ATOM 0 HB2 GLN A 98 11.574 -0.386 -9.654 1.00 0.00 H new ATOM 0 HB3 GLN A 98 11.061 -1.899 -8.935 1.00 0.00 H new ATOM 0 HG2 GLN A 98 8.816 -1.001 -8.559 1.00 0.00 H new ATOM 0 HG3 GLN A 98 9.312 0.566 -9.165 1.00 0.00 H new ATOM 0 HE21 GLN A 98 7.715 0.529 -10.791 1.00 0.00 H new ATOM 0 HE22 GLN A 98 7.870 -0.499 -12.219 1.00 0.00 H new ATOM 777 N LYS A 99 10.301 1.874 -7.220 1.00 0.00 N ATOM 778 CA LYS A 99 10.241 3.333 -7.193 1.00 0.00 C ATOM 779 C LYS A 99 11.154 3.907 -6.115 1.00 0.00 C ATOM 780 O LYS A 99 11.913 4.843 -6.367 1.00 0.00 O ATOM 781 CB LYS A 99 8.814 3.799 -6.924 1.00 0.00 C ATOM 782 CG LYS A 99 8.696 5.308 -6.823 1.00 0.00 C ATOM 783 CD LYS A 99 7.814 5.713 -5.656 1.00 0.00 C ATOM 784 CE LYS A 99 7.823 7.218 -5.423 1.00 0.00 C ATOM 785 NZ LYS A 99 7.372 7.986 -6.616 1.00 0.00 N ATOM 0 H LYS A 99 9.417 1.414 -7.004 1.00 0.00 H new ATOM 0 HA LYS A 99 10.574 3.690 -8.167 1.00 0.00 H new ATOM 0 HB2 LYS A 99 8.164 3.441 -7.722 1.00 0.00 H new ATOM 0 HB3 LYS A 99 8.459 3.349 -5.997 1.00 0.00 H new ATOM 0 HG2 LYS A 99 9.687 5.746 -6.702 1.00 0.00 H new ATOM 0 HG3 LYS A 99 8.283 5.706 -7.750 1.00 0.00 H new ATOM 0 HD2 LYS A 99 6.792 5.382 -5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 99 8.153 5.205 -4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.177 7.455 -4.578 1.00 0.00 H new ATOM 0 HE3 LYS A 99 8.830 7.534 -5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 7.349 9.000 -6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 8.032 7.824 -7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.420 7.671 -6.892 1.00 0.00 H new ATOM 799 N ASN A 100 11.094 3.330 -4.924 1.00 0.00 N ATOM 800 CA ASN A 100 11.874 3.835 -3.802 1.00 0.00 C ATOM 801 C ASN A 100 13.230 3.132 -3.755 1.00 0.00 C ATOM 802 O ASN A 100 14.116 3.497 -2.981 1.00 0.00 O ATOM 803 CB ASN A 100 11.113 3.625 -2.487 1.00 0.00 C ATOM 804 CG ASN A 100 11.458 4.645 -1.409 1.00 0.00 C ATOM 805 OD1 ASN A 100 10.612 4.996 -0.593 1.00 0.00 O ATOM 806 ND2 ASN A 100 12.695 5.114 -1.387 1.00 0.00 N ATOM 0 H ASN A 100 10.517 2.517 -4.709 1.00 0.00 H new ATOM 0 HA ASN A 100 12.037 4.904 -3.936 1.00 0.00 H new ATOM 0 HB2 ASN A 100 10.042 3.669 -2.686 1.00 0.00 H new ATOM 0 HB3 ASN A 100 11.327 2.625 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 100 12.971 5.790 -0.675 1.00 0.00 H new ATOM 0 HD22 ASN A 100 13.372 4.799 -2.082 1.00 0.00 H new ATOM 813 N ASP A 101 13.365 2.124 -4.615 1.00 0.00 N ATOM 814 CA ASP A 101 14.577 1.305 -4.723 1.00 0.00 C ATOM 815 C ASP A 101 14.800 0.484 -3.453 1.00 0.00 C ATOM 816 O ASP A 101 15.899 0.434 -2.908 1.00 0.00 O ATOM 817 CB ASP A 101 15.808 2.166 -5.045 1.00 0.00 C ATOM 818 CG ASP A 101 17.022 1.335 -5.426 1.00 0.00 C ATOM 819 OD1 ASP A 101 16.937 0.578 -6.416 1.00 0.00 O ATOM 820 OD2 ASP A 101 18.069 1.446 -4.752 1.00 0.00 O ATOM 0 H ASP A 101 12.629 1.848 -5.265 1.00 0.00 H new ATOM 0 HA ASP A 101 14.433 0.611 -5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 101 15.567 2.846 -5.862 1.00 0.00 H new ATOM 0 HB3 ASP A 101 16.052 2.782 -4.180 1.00 0.00 H new ATOM 825 N LEU A 102 13.734 -0.149 -2.979 1.00 0.00 N ATOM 826 CA LEU A 102 13.820 -1.038 -1.833 1.00 0.00 C ATOM 827 C LEU A 102 14.256 -2.425 -2.281 1.00 0.00 C ATOM 828 O LEU A 102 14.141 -2.778 -3.456 1.00 0.00 O ATOM 829 CB LEU A 102 12.470 -1.164 -1.118 1.00 0.00 C ATOM 830 CG LEU A 102 11.878 0.112 -0.507 1.00 0.00 C ATOM 831 CD1 LEU A 102 12.906 1.224 -0.391 1.00 0.00 C ATOM 832 CD2 LEU A 102 10.679 0.554 -1.314 1.00 0.00 C ATOM 0 H LEU A 102 12.798 -0.061 -3.374 1.00 0.00 H new ATOM 0 HA LEU A 102 14.549 -0.611 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 102 11.747 -1.565 -1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 102 12.577 -1.901 -0.322 1.00 0.00 H new ATOM 0 HG LEU A 102 11.558 -0.117 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 102 12.440 2.106 0.047 1.00 0.00 H new ATOM 0 HD12 LEU A 102 13.728 0.895 0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 102 13.289 1.470 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 102 10.261 1.461 -0.877 1.00 0.00 H new ATOM 0 HD22 LEU A 102 10.985 0.754 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 102 9.925 -0.233 -1.307 1.00 0.00 H new ATOM 844 N ASN A 103 14.751 -3.204 -1.338 1.00 0.00 N ATOM 845 CA ASN A 103 15.122 -4.586 -1.593 1.00 0.00 C ATOM 846 C ASN A 103 13.866 -5.430 -1.784 1.00 0.00 C ATOM 847 O ASN A 103 12.890 -5.265 -1.055 1.00 0.00 O ATOM 848 CB ASN A 103 15.911 -5.128 -0.400 1.00 0.00 C ATOM 849 CG ASN A 103 16.749 -6.355 -0.724 1.00 0.00 C ATOM 850 OD1 ASN A 103 16.828 -7.287 0.078 1.00 0.00 O ATOM 851 ND2 ASN A 103 17.419 -6.347 -1.864 1.00 0.00 N ATOM 0 H ASN A 103 14.907 -2.900 -0.377 1.00 0.00 H new ATOM 0 HA ASN A 103 15.733 -4.633 -2.494 1.00 0.00 H new ATOM 0 HB2 ASN A 103 16.565 -4.342 -0.022 1.00 0.00 H new ATOM 0 HB3 ASN A 103 15.215 -5.376 0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 103 18.026 -7.130 -2.104 1.00 0.00 H new ATOM 0 HD22 ASN A 103 17.328 -5.557 -2.503 1.00 0.00 H new ATOM 858 N PRO A 104 13.881 -6.354 -2.763 1.00 0.00 N ATOM 859 CA PRO A 104 12.745 -7.248 -3.055 1.00 0.00 C ATOM 860 C PRO A 104 12.330 -8.087 -1.848 1.00 0.00 C ATOM 861 O PRO A 104 11.267 -8.702 -1.843 1.00 0.00 O ATOM 862 CB PRO A 104 13.270 -8.137 -4.182 1.00 0.00 C ATOM 863 CG PRO A 104 14.351 -7.332 -4.814 1.00 0.00 C ATOM 864 CD PRO A 104 15.001 -6.591 -3.684 1.00 0.00 C ATOM 0 HA PRO A 104 11.848 -6.689 -3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 104 13.652 -9.083 -3.797 1.00 0.00 H new ATOM 0 HB3 PRO A 104 12.484 -8.378 -4.897 1.00 0.00 H new ATOM 0 HG2 PRO A 104 15.068 -7.971 -5.330 1.00 0.00 H new ATOM 0 HG3 PRO A 104 13.947 -6.643 -5.556 1.00 0.00 H new ATOM 0 HD2 PRO A 104 15.791 -7.178 -3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 104 15.453 -5.658 -4.019 1.00 0.00 H new ATOM 872 N MET A 105 13.173 -8.092 -0.826 1.00 0.00 N ATOM 873 CA MET A 105 12.856 -8.731 0.445 1.00 0.00 C ATOM 874 C MET A 105 11.663 -8.041 1.112 1.00 0.00 C ATOM 875 O MET A 105 10.943 -8.643 1.906 1.00 0.00 O ATOM 876 CB MET A 105 14.077 -8.664 1.362 1.00 0.00 C ATOM 877 CG MET A 105 13.828 -9.139 2.786 1.00 0.00 C ATOM 878 SD MET A 105 15.283 -8.949 3.832 1.00 0.00 S ATOM 879 CE MET A 105 14.605 -9.379 5.431 1.00 0.00 C ATOM 0 H MET A 105 14.094 -7.655 -0.853 1.00 0.00 H new ATOM 0 HA MET A 105 12.591 -9.772 0.262 1.00 0.00 H new ATOM 0 HB2 MET A 105 14.875 -9.266 0.927 1.00 0.00 H new ATOM 0 HB3 MET A 105 14.435 -7.635 1.394 1.00 0.00 H new ATOM 0 HG2 MET A 105 12.999 -8.577 3.215 1.00 0.00 H new ATOM 0 HG3 MET A 105 13.528 -10.187 2.770 1.00 0.00 H new ATOM 0 HE1 MET A 105 15.386 -9.309 6.188 1.00 0.00 H new ATOM 0 HE2 MET A 105 13.796 -8.692 5.680 1.00 0.00 H new ATOM 0 HE3 MET A 105 14.219 -10.398 5.401 1.00 0.00 H new ATOM 889 N PHE A 106 11.445 -6.778 0.760 1.00 0.00 N ATOM 890 CA PHE A 106 10.396 -5.988 1.381 1.00 0.00 C ATOM 891 C PHE A 106 9.079 -6.210 0.659 1.00 0.00 C ATOM 892 O PHE A 106 8.013 -5.966 1.216 1.00 0.00 O ATOM 893 CB PHE A 106 10.761 -4.501 1.370 1.00 0.00 C ATOM 894 CG PHE A 106 11.955 -4.160 2.221 1.00 0.00 C ATOM 895 CD1 PHE A 106 11.896 -4.292 3.599 1.00 0.00 C ATOM 896 CD2 PHE A 106 13.133 -3.704 1.645 1.00 0.00 C ATOM 897 CE1 PHE A 106 12.988 -3.983 4.388 1.00 0.00 C ATOM 898 CE2 PHE A 106 14.226 -3.393 2.430 1.00 0.00 C ATOM 899 CZ PHE A 106 14.153 -3.530 3.801 1.00 0.00 C ATOM 0 H PHE A 106 11.982 -6.283 0.048 1.00 0.00 H new ATOM 0 HA PHE A 106 10.290 -6.308 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 106 10.959 -4.193 0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 106 9.904 -3.924 1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 106 10.985 -4.641 4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 106 13.195 -3.591 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 106 12.930 -4.096 5.461 1.00 0.00 H new ATOM 0 HE2 PHE A 106 15.138 -3.042 1.970 1.00 0.00 H new ATOM 0 HZ PHE A 106 15.007 -3.283 4.415 1.00 0.00 H new ATOM 909 N LEU A 107 9.175 -6.707 -0.573 1.00 0.00 N ATOM 910 CA LEU A 107 8.014 -6.931 -1.432 1.00 0.00 C ATOM 911 C LEU A 107 6.965 -7.784 -0.734 1.00 0.00 C ATOM 912 O LEU A 107 5.781 -7.456 -0.747 1.00 0.00 O ATOM 913 CB LEU A 107 8.469 -7.596 -2.738 1.00 0.00 C ATOM 914 CG LEU A 107 7.366 -8.101 -3.671 1.00 0.00 C ATOM 915 CD1 LEU A 107 6.438 -6.969 -4.050 1.00 0.00 C ATOM 916 CD2 LEU A 107 7.975 -8.695 -4.924 1.00 0.00 C ATOM 0 H LEU A 107 10.062 -6.966 -1.004 1.00 0.00 H new ATOM 0 HA LEU A 107 7.554 -5.968 -1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 107 9.080 -6.881 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 107 9.113 -8.438 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 107 6.797 -8.869 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 107 5.659 -7.344 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 107 5.981 -6.557 -3.151 1.00 0.00 H new ATOM 0 HD13 LEU A 107 7.004 -6.189 -4.559 1.00 0.00 H new ATOM 0 HD21 LEU A 107 7.181 -9.051 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 107 8.559 -7.934 -5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 107 8.623 -9.528 -4.654 1.00 0.00 H new ATOM 928 N ASP A 108 7.408 -8.856 -0.108 1.00 0.00 N ATOM 929 CA ASP A 108 6.497 -9.764 0.567 1.00 0.00 C ATOM 930 C ASP A 108 5.822 -9.074 1.752 1.00 0.00 C ATOM 931 O ASP A 108 4.633 -9.257 1.983 1.00 0.00 O ATOM 932 CB ASP A 108 7.251 -11.009 1.038 1.00 0.00 C ATOM 933 CG ASP A 108 6.341 -12.056 1.651 1.00 0.00 C ATOM 934 OD1 ASP A 108 5.806 -12.900 0.899 1.00 0.00 O ATOM 935 OD2 ASP A 108 6.184 -12.068 2.888 1.00 0.00 O ATOM 0 H ASP A 108 8.391 -9.121 -0.052 1.00 0.00 H new ATOM 0 HA ASP A 108 5.723 -10.064 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 108 7.782 -11.447 0.193 1.00 0.00 H new ATOM 0 HB3 ASP A 108 8.004 -10.716 1.770 1.00 0.00 H new ATOM 940 N GLN A 109 6.578 -8.255 2.479 1.00 0.00 N ATOM 941 CA GLN A 109 6.048 -7.569 3.652 1.00 0.00 C ATOM 942 C GLN A 109 4.929 -6.608 3.270 1.00 0.00 C ATOM 943 O GLN A 109 3.839 -6.634 3.852 1.00 0.00 O ATOM 944 CB GLN A 109 7.174 -6.787 4.345 1.00 0.00 C ATOM 945 CG GLN A 109 6.667 -5.679 5.254 1.00 0.00 C ATOM 946 CD GLN A 109 7.766 -4.770 5.774 1.00 0.00 C ATOM 947 OE1 GLN A 109 8.371 -5.039 6.810 1.00 0.00 O ATOM 948 NE2 GLN A 109 8.006 -3.672 5.066 1.00 0.00 N ATOM 0 H GLN A 109 7.557 -8.051 2.276 1.00 0.00 H new ATOM 0 HA GLN A 109 5.642 -8.320 4.329 1.00 0.00 H new ATOM 0 HB2 GLN A 109 7.780 -7.479 4.930 1.00 0.00 H new ATOM 0 HB3 GLN A 109 7.827 -6.355 3.586 1.00 0.00 H new ATOM 0 HG2 GLN A 109 5.938 -5.079 4.710 1.00 0.00 H new ATOM 0 HG3 GLN A 109 6.145 -6.125 6.100 1.00 0.00 H new ATOM 0 HE21 GLN A 109 7.479 -3.490 4.212 1.00 0.00 H new ATOM 0 HE22 GLN A 109 8.718 -3.010 5.376 1.00 0.00 H new ATOM 957 N VAL A 110 5.195 -5.778 2.275 1.00 0.00 N ATOM 958 CA VAL A 110 4.230 -4.786 1.843 1.00 0.00 C ATOM 959 C VAL A 110 3.044 -5.441 1.154 1.00 0.00 C ATOM 960 O VAL A 110 1.897 -5.115 1.451 1.00 0.00 O ATOM 961 CB VAL A 110 4.873 -3.729 0.916 1.00 0.00 C ATOM 962 CG1 VAL A 110 5.556 -2.659 1.728 1.00 0.00 C ATOM 963 CG2 VAL A 110 5.889 -4.357 -0.006 1.00 0.00 C ATOM 0 H VAL A 110 6.071 -5.773 1.753 1.00 0.00 H new ATOM 0 HA VAL A 110 3.873 -4.275 2.737 1.00 0.00 H new ATOM 0 HB VAL A 110 4.072 -3.290 0.322 1.00 0.00 H new ATOM 0 HG11 VAL A 110 6.003 -1.924 1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 110 4.825 -2.168 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 110 6.335 -3.110 2.343 1.00 0.00 H new ATOM 0 HG21 VAL A 110 6.324 -3.589 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 110 6.676 -4.825 0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 110 5.402 -5.111 -0.624 1.00 0.00 H new ATOM 973 N ALA A 111 3.321 -6.385 0.266 1.00 0.00 N ATOM 974 CA ALA A 111 2.273 -7.058 -0.489 1.00 0.00 C ATOM 975 C ALA A 111 1.350 -7.846 0.418 1.00 0.00 C ATOM 976 O ALA A 111 0.151 -7.906 0.176 1.00 0.00 O ATOM 977 CB ALA A 111 2.872 -7.972 -1.536 1.00 0.00 C ATOM 0 H ALA A 111 4.266 -6.703 0.050 1.00 0.00 H new ATOM 0 HA ALA A 111 1.683 -6.287 -0.984 1.00 0.00 H new ATOM 0 HB1 ALA A 111 2.072 -8.465 -2.089 1.00 0.00 H new ATOM 0 HB2 ALA A 111 3.482 -7.387 -2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 111 3.494 -8.724 -1.050 1.00 0.00 H new ATOM 983 N LYS A 112 1.900 -8.460 1.451 1.00 0.00 N ATOM 984 CA LYS A 112 1.091 -9.219 2.384 1.00 0.00 C ATOM 985 C LYS A 112 0.104 -8.318 3.101 1.00 0.00 C ATOM 986 O LYS A 112 -1.073 -8.654 3.223 1.00 0.00 O ATOM 987 CB LYS A 112 1.961 -9.980 3.378 1.00 0.00 C ATOM 988 CG LYS A 112 2.073 -11.444 3.015 1.00 0.00 C ATOM 989 CD LYS A 112 2.718 -11.641 1.654 1.00 0.00 C ATOM 990 CE LYS A 112 2.641 -13.087 1.205 1.00 0.00 C ATOM 991 NZ LYS A 112 3.341 -13.301 -0.086 1.00 0.00 N ATOM 0 H LYS A 112 2.898 -8.447 1.663 1.00 0.00 H new ATOM 0 HA LYS A 112 0.523 -9.954 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 112 2.956 -9.535 3.407 1.00 0.00 H new ATOM 0 HB3 LYS A 112 1.540 -9.884 4.379 1.00 0.00 H new ATOM 0 HG2 LYS A 112 2.660 -11.962 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 112 1.081 -11.895 3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 112 2.223 -11.005 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 112 3.761 -11.327 1.696 1.00 0.00 H new ATOM 0 HE2 LYS A 112 3.082 -13.729 1.968 1.00 0.00 H new ATOM 0 HE3 LYS A 112 1.596 -13.382 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 112 3.310 -14.310 -0.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 112 2.873 -12.747 -0.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 112 4.331 -12.996 0.001 1.00 0.00 H new ATOM 1005 N PHE A 113 0.581 -7.167 3.547 1.00 0.00 N ATOM 1006 CA PHE A 113 -0.295 -6.177 4.170 1.00 0.00 C ATOM 1007 C PHE A 113 -1.362 -5.725 3.172 1.00 0.00 C ATOM 1008 O PHE A 113 -2.534 -5.578 3.518 1.00 0.00 O ATOM 1009 CB PHE A 113 0.509 -4.970 4.670 1.00 0.00 C ATOM 1010 CG PHE A 113 -0.226 -4.179 5.715 1.00 0.00 C ATOM 1011 CD1 PHE A 113 -1.243 -3.307 5.359 1.00 0.00 C ATOM 1012 CD2 PHE A 113 0.089 -4.320 7.057 1.00 0.00 C ATOM 1013 CE1 PHE A 113 -1.930 -2.589 6.320 1.00 0.00 C ATOM 1014 CE2 PHE A 113 -0.593 -3.603 8.024 1.00 0.00 C ATOM 1015 CZ PHE A 113 -1.605 -2.738 7.655 1.00 0.00 C ATOM 0 H PHE A 113 1.562 -6.893 3.492 1.00 0.00 H new ATOM 0 HA PHE A 113 -0.781 -6.639 5.029 1.00 0.00 H new ATOM 0 HB2 PHE A 113 1.458 -5.315 5.081 1.00 0.00 H new ATOM 0 HB3 PHE A 113 0.745 -4.321 3.827 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -1.502 -3.187 4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 113 0.876 -4.998 7.352 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -2.720 -1.913 6.028 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -0.335 -3.719 9.066 1.00 0.00 H new ATOM 0 HZ PHE A 113 -2.141 -2.179 8.408 1.00 0.00 H new ATOM 1025 N ILE A 114 -0.945 -5.517 1.926 1.00 0.00 N ATOM 1026 CA ILE A 114 -1.866 -5.186 0.851 1.00 0.00 C ATOM 1027 C ILE A 114 -2.929 -6.275 0.694 1.00 0.00 C ATOM 1028 O ILE A 114 -4.121 -5.987 0.553 1.00 0.00 O ATOM 1029 CB ILE A 114 -1.114 -5.044 -0.475 1.00 0.00 C ATOM 1030 CG1 ILE A 114 -0.135 -3.879 -0.429 1.00 0.00 C ATOM 1031 CG2 ILE A 114 -2.088 -4.860 -1.619 1.00 0.00 C ATOM 1032 CD1 ILE A 114 0.929 -3.979 -1.494 1.00 0.00 C ATOM 0 H ILE A 114 0.032 -5.573 1.638 1.00 0.00 H new ATOM 0 HA ILE A 114 -2.346 -4.241 1.107 1.00 0.00 H new ATOM 0 HB ILE A 114 -0.547 -5.960 -0.637 1.00 0.00 H new ATOM 0 HG12 ILE A 114 -0.681 -2.944 -0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 114 0.339 -3.845 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 114 -1.537 -4.761 -2.554 1.00 0.00 H new ATOM 0 HG22 ILE A 114 -2.748 -5.725 -1.677 1.00 0.00 H new ATOM 0 HG23 ILE A 114 -2.681 -3.961 -1.451 1.00 0.00 H new ATOM 0 HD11 ILE A 114 1.601 -3.124 -1.418 1.00 0.00 H new ATOM 0 HD12 ILE A 114 1.496 -4.900 -1.357 1.00 0.00 H new ATOM 0 HD13 ILE A 114 0.460 -3.985 -2.478 1.00 0.00 H new ATOM 1044 N ILE A 115 -2.482 -7.527 0.719 1.00 0.00 N ATOM 1045 CA ILE A 115 -3.377 -8.661 0.607 1.00 0.00 C ATOM 1046 C ILE A 115 -4.369 -8.661 1.763 1.00 0.00 C ATOM 1047 O ILE A 115 -5.568 -8.830 1.559 1.00 0.00 O ATOM 1048 CB ILE A 115 -2.617 -10.006 0.584 1.00 0.00 C ATOM 1049 CG1 ILE A 115 -2.001 -10.228 -0.792 1.00 0.00 C ATOM 1050 CG2 ILE A 115 -3.558 -11.151 0.931 1.00 0.00 C ATOM 1051 CD1 ILE A 115 -0.848 -11.200 -0.804 1.00 0.00 C ATOM 0 H ILE A 115 -1.498 -7.777 0.817 1.00 0.00 H new ATOM 0 HA ILE A 115 -3.906 -8.560 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 115 -1.821 -9.975 1.328 1.00 0.00 H new ATOM 0 HG12 ILE A 115 -2.774 -10.590 -1.470 1.00 0.00 H new ATOM 0 HG13 ILE A 115 -1.658 -9.270 -1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 115 -3.009 -12.092 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 115 -3.971 -10.993 1.927 1.00 0.00 H new ATOM 0 HG23 ILE A 115 -4.369 -11.189 0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 115 -0.468 -11.301 -1.821 1.00 0.00 H new ATOM 0 HD12 ILE A 115 -0.054 -10.831 -0.155 1.00 0.00 H new ATOM 0 HD13 ILE A 115 -1.188 -12.172 -0.446 1.00 0.00 H new ATOM 1063 N ASP A 116 -3.853 -8.448 2.972 1.00 0.00 N ATOM 1064 CA ASP A 116 -4.683 -8.383 4.176 1.00 0.00 C ATOM 1065 C ASP A 116 -5.827 -7.390 4.003 1.00 0.00 C ATOM 1066 O ASP A 116 -6.941 -7.629 4.465 1.00 0.00 O ATOM 1067 CB ASP A 116 -3.845 -7.992 5.400 1.00 0.00 C ATOM 1068 CG ASP A 116 -3.225 -9.186 6.098 1.00 0.00 C ATOM 1069 OD1 ASP A 116 -3.961 -9.930 6.780 1.00 0.00 O ATOM 1070 OD2 ASP A 116 -2.003 -9.389 5.974 1.00 0.00 O ATOM 0 H ASP A 116 -2.857 -8.316 3.145 1.00 0.00 H new ATOM 0 HA ASP A 116 -5.102 -9.377 4.335 1.00 0.00 H new ATOM 0 HB2 ASP A 116 -3.055 -7.309 5.089 1.00 0.00 H new ATOM 0 HB3 ASP A 116 -4.474 -7.451 6.107 1.00 0.00 H new ATOM 1075 N ASN A 117 -5.548 -6.292 3.310 1.00 0.00 N ATOM 1076 CA ASN A 117 -6.534 -5.235 3.097 1.00 0.00 C ATOM 1077 C ASN A 117 -7.729 -5.728 2.273 1.00 0.00 C ATOM 1078 O ASN A 117 -8.834 -5.197 2.403 1.00 0.00 O ATOM 1079 CB ASN A 117 -5.872 -4.030 2.412 1.00 0.00 C ATOM 1080 CG ASN A 117 -6.845 -2.900 2.115 1.00 0.00 C ATOM 1081 OD1 ASN A 117 -7.114 -2.052 2.966 1.00 0.00 O ATOM 1082 ND2 ASN A 117 -7.365 -2.868 0.897 1.00 0.00 N ATOM 0 H ASN A 117 -4.640 -6.108 2.882 1.00 0.00 H new ATOM 0 HA ASN A 117 -6.914 -4.932 4.073 1.00 0.00 H new ATOM 0 HB2 ASN A 117 -5.071 -3.653 3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 117 -5.411 -4.358 1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 117 -8.012 -2.123 0.638 1.00 0.00 H new ATOM 0 HD22 ASN A 117 -7.119 -3.588 0.218 1.00 0.00 H new ATOM 1089 N THR A 118 -7.519 -6.744 1.439 1.00 0.00 N ATOM 1090 CA THR A 118 -8.584 -7.251 0.577 1.00 0.00 C ATOM 1091 C THR A 118 -9.071 -8.647 0.983 1.00 0.00 C ATOM 1092 O THR A 118 -10.257 -8.951 0.857 1.00 0.00 O ATOM 1093 CB THR A 118 -8.138 -7.276 -0.900 1.00 0.00 C ATOM 1094 OG1 THR A 118 -6.738 -7.586 -0.992 1.00 0.00 O ATOM 1095 CG2 THR A 118 -8.430 -5.945 -1.581 1.00 0.00 C ATOM 0 H THR A 118 -6.627 -7.230 1.342 1.00 0.00 H new ATOM 0 HA THR A 118 -9.418 -6.560 0.699 1.00 0.00 H new ATOM 0 HB THR A 118 -8.706 -8.052 -1.413 1.00 0.00 H new ATOM 0 HG1 THR A 118 -6.467 -7.601 -1.934 1.00 0.00 H new ATOM 0 HG21 THR A 118 -8.106 -5.990 -2.621 1.00 0.00 H new ATOM 0 HG22 THR A 118 -9.501 -5.744 -1.543 1.00 0.00 H new ATOM 0 HG23 THR A 118 -7.893 -5.148 -1.067 1.00 0.00 H new