USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 364 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 23 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.151 (180deg=-0.477) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.0474 X(o=-0.047,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.542 X(o=-0.54,f=-0.069) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -94:sc= 0.0867 USER MOD Single : A 31 THR OG1 : rot -46:sc= 1.22 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.3) USER MOD Single : A 39 MET CE :methyl -111:sc= -2.77 (180deg=-4.69!) USER MOD Single : A 45 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 138 N LYS A 9 113.635 -2.253 5.840 1.00 0.00 N ATOM 139 CA LYS A 9 114.863 -2.965 5.504 1.00 0.00 C ATOM 140 C LYS A 9 115.930 -1.998 4.997 1.00 0.00 C ATOM 141 O LYS A 9 117.118 -2.174 5.265 1.00 0.00 O ATOM 142 CB LYS A 9 114.585 -4.036 4.448 1.00 0.00 C ATOM 143 CG LYS A 9 115.391 -5.309 4.647 1.00 0.00 C ATOM 144 CD LYS A 9 116.819 -5.148 4.151 1.00 0.00 C ATOM 145 CE LYS A 9 116.861 -4.843 2.663 1.00 0.00 C ATOM 146 NZ LYS A 9 115.953 -5.732 1.887 1.00 0.00 N ATOM 0 HA LYS A 9 115.234 -3.446 6.409 1.00 0.00 H new ATOM 0 HB2 LYS A 9 113.523 -4.282 4.463 1.00 0.00 H new ATOM 0 HB3 LYS A 9 114.804 -3.627 3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 9 115.400 -5.574 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 9 114.911 -6.131 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 9 117.308 -4.345 4.702 1.00 0.00 H new ATOM 0 HD3 LYS A 9 117.380 -6.060 4.352 1.00 0.00 H new ATOM 0 HE2 LYS A 9 116.579 -3.803 2.498 1.00 0.00 H new ATOM 0 HE3 LYS A 9 117.881 -4.959 2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 116.168 -5.648 0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 116.090 -6.717 2.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 114.966 -5.452 2.055 1.00 0.00 H new ATOM 160 N PHE A 10 115.497 -0.980 4.262 1.00 0.00 N ATOM 161 CA PHE A 10 116.415 0.014 3.716 1.00 0.00 C ATOM 162 C PHE A 10 117.078 0.816 4.832 1.00 0.00 C ATOM 163 O PHE A 10 118.303 0.865 4.931 1.00 0.00 O ATOM 164 CB PHE A 10 115.676 0.955 2.765 1.00 0.00 C ATOM 165 CG PHE A 10 116.590 1.757 1.883 1.00 0.00 C ATOM 166 CD1 PHE A 10 117.414 2.733 2.422 1.00 0.00 C ATOM 167 CD2 PHE A 10 116.627 1.535 0.516 1.00 0.00 C ATOM 168 CE1 PHE A 10 118.256 3.473 1.614 1.00 0.00 C ATOM 169 CE2 PHE A 10 117.468 2.271 -0.298 1.00 0.00 C ATOM 170 CZ PHE A 10 118.284 3.241 0.252 1.00 0.00 C ATOM 0 H PHE A 10 114.517 -0.821 4.030 1.00 0.00 H new ATOM 0 HA PHE A 10 117.192 -0.513 3.162 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.002 0.370 2.139 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.058 1.637 3.349 1.00 0.00 H new ATOM 0 HD1 PHE A 10 117.398 2.917 3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 10 115.991 0.778 0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 10 118.891 4.232 2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 10 117.487 2.088 -1.362 1.00 0.00 H new ATOM 0 HZ PHE A 10 118.942 3.817 -0.381 1.00 0.00 H new ATOM 180 N ARG A 11 116.257 1.443 5.669 1.00 0.00 N ATOM 181 CA ARG A 11 116.762 2.244 6.779 1.00 0.00 C ATOM 182 C ARG A 11 117.681 1.419 7.677 1.00 0.00 C ATOM 183 O ARG A 11 118.594 1.955 8.307 1.00 0.00 O ATOM 184 CB ARG A 11 115.600 2.808 7.600 1.00 0.00 C ATOM 185 CG ARG A 11 114.610 1.750 8.060 1.00 0.00 C ATOM 186 CD ARG A 11 114.957 1.219 9.442 1.00 0.00 C ATOM 187 NE ARG A 11 114.544 2.137 10.503 1.00 0.00 N ATOM 188 CZ ARG A 11 115.354 3.020 11.086 1.00 0.00 C ATOM 189 NH1 ARG A 11 116.626 3.119 10.717 1.00 0.00 N ATOM 190 NH2 ARG A 11 114.889 3.809 12.044 1.00 0.00 N ATOM 0 H ARG A 11 115.240 1.412 5.600 1.00 0.00 H new ATOM 0 HA ARG A 11 117.339 3.070 6.362 1.00 0.00 H new ATOM 0 HB2 ARG A 11 116.000 3.324 8.473 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.072 3.553 7.004 1.00 0.00 H new ATOM 0 HG2 ARG A 11 113.606 2.173 8.074 1.00 0.00 H new ATOM 0 HG3 ARG A 11 114.599 0.927 7.346 1.00 0.00 H new ATOM 0 HD2 ARG A 11 114.474 0.253 9.591 1.00 0.00 H new ATOM 0 HD3 ARG A 11 116.032 1.051 9.506 1.00 0.00 H new ATOM 0 HE ARG A 11 113.574 2.099 10.817 1.00 0.00 H new ATOM 0 HH11 ARG A 11 116.992 2.516 9.980 1.00 0.00 H new ATOM 0 HH12 ARG A 11 117.237 3.798 11.170 1.00 0.00 H new ATOM 0 HH21 ARG A 11 113.913 3.739 12.333 1.00 0.00 H new ATOM 0 HH22 ARG A 11 115.507 4.486 12.492 1.00 0.00 H new ATOM 204 N LYS A 12 117.434 0.115 7.729 1.00 0.00 N ATOM 205 CA LYS A 12 118.240 -0.783 8.548 1.00 0.00 C ATOM 206 C LYS A 12 119.684 -0.829 8.055 1.00 0.00 C ATOM 207 O LYS A 12 120.601 -1.130 8.819 1.00 0.00 O ATOM 208 CB LYS A 12 117.642 -2.191 8.536 1.00 0.00 C ATOM 209 CG LYS A 12 118.105 -3.058 9.696 1.00 0.00 C ATOM 210 CD LYS A 12 117.750 -2.432 11.036 1.00 0.00 C ATOM 211 CE LYS A 12 117.987 -3.400 12.183 1.00 0.00 C ATOM 212 NZ LYS A 12 118.499 -2.708 13.398 1.00 0.00 N ATOM 0 H LYS A 12 116.683 -0.344 7.214 1.00 0.00 H new ATOM 0 HA LYS A 12 118.237 -0.400 9.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 116.555 -2.115 8.561 1.00 0.00 H new ATOM 0 HB3 LYS A 12 117.906 -2.681 7.599 1.00 0.00 H new ATOM 0 HG2 LYS A 12 117.646 -4.044 9.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 119.184 -3.203 9.635 1.00 0.00 H new ATOM 0 HD2 LYS A 12 118.347 -1.533 11.188 1.00 0.00 H new ATOM 0 HD3 LYS A 12 116.705 -2.123 11.029 1.00 0.00 H new ATOM 0 HE2 LYS A 12 117.056 -3.913 12.423 1.00 0.00 H new ATOM 0 HE3 LYS A 12 118.701 -4.163 11.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 118.647 -3.403 14.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 119.401 -2.239 13.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 117.807 -1.997 13.710 1.00 0.00 H new ATOM 226 N ILE A 13 119.880 -0.529 6.774 1.00 0.00 N ATOM 227 CA ILE A 13 121.213 -0.536 6.184 1.00 0.00 C ATOM 228 C ILE A 13 122.135 0.447 6.900 1.00 0.00 C ATOM 229 O ILE A 13 121.716 1.538 7.286 1.00 0.00 O ATOM 230 CB ILE A 13 121.168 -0.184 4.682 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.203 -1.115 3.945 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.560 -0.268 4.070 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.626 -0.510 2.684 1.00 0.00 C ATOM 0 H ILE A 13 119.133 -0.278 6.126 1.00 0.00 H new ATOM 0 HA ILE A 13 121.604 -1.547 6.298 1.00 0.00 H new ATOM 0 HB ILE A 13 120.809 0.840 4.579 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.724 -2.038 3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.387 -1.384 4.616 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.508 -0.016 3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.223 0.433 4.577 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.947 -1.281 4.184 1.00 0.00 H new ATOM 0 HD11 ILE A 13 118.951 -1.225 2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.076 0.397 2.934 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.434 -0.266 1.995 1.00 0.00 H new ATOM 245 N SER A 14 123.391 0.051 7.076 1.00 0.00 N ATOM 246 CA SER A 14 124.373 0.895 7.747 1.00 0.00 C ATOM 247 C SER A 14 125.434 1.386 6.765 1.00 0.00 C ATOM 248 O SER A 14 125.990 2.472 6.930 1.00 0.00 O ATOM 249 CB SER A 14 125.039 0.128 8.891 1.00 0.00 C ATOM 250 OG SER A 14 126.043 -0.745 8.404 1.00 0.00 O ATOM 0 H SER A 14 123.753 -0.850 6.763 1.00 0.00 H new ATOM 0 HA SER A 14 123.851 1.761 8.153 1.00 0.00 H new ATOM 0 HB2 SER A 14 125.477 0.832 9.598 1.00 0.00 H new ATOM 0 HB3 SER A 14 124.288 -0.444 9.435 1.00 0.00 H new ATOM 0 HG SER A 14 126.454 -1.222 9.155 1.00 0.00 H new ATOM 256 N SER A 15 125.710 0.579 5.746 1.00 0.00 N ATOM 257 CA SER A 15 126.706 0.933 4.740 1.00 0.00 C ATOM 258 C SER A 15 126.057 1.646 3.558 1.00 0.00 C ATOM 259 O SER A 15 124.995 1.244 3.083 1.00 0.00 O ATOM 260 CB SER A 15 127.439 -0.318 4.256 1.00 0.00 C ATOM 261 OG SER A 15 128.810 -0.047 4.019 1.00 0.00 O ATOM 0 H SER A 15 125.259 -0.323 5.595 1.00 0.00 H new ATOM 0 HA SER A 15 127.425 1.612 5.200 1.00 0.00 H new ATOM 0 HB2 SER A 15 127.345 -1.109 5.000 1.00 0.00 H new ATOM 0 HB3 SER A 15 126.974 -0.684 3.341 1.00 0.00 H new ATOM 0 HG SER A 15 129.257 -0.864 3.712 1.00 0.00 H new ATOM 267 N LEU A 16 126.706 2.706 3.085 1.00 0.00 N ATOM 268 CA LEU A 16 126.195 3.476 1.956 1.00 0.00 C ATOM 269 C LEU A 16 126.260 2.664 0.665 1.00 0.00 C ATOM 270 O LEU A 16 125.480 2.889 -0.259 1.00 0.00 O ATOM 271 CB LEU A 16 126.988 4.776 1.799 1.00 0.00 C ATOM 272 CG LEU A 16 126.281 6.031 2.314 1.00 0.00 C ATOM 273 CD1 LEU A 16 127.166 7.255 2.130 1.00 0.00 C ATOM 274 CD2 LEU A 16 124.950 6.222 1.602 1.00 0.00 C ATOM 0 H LEU A 16 127.587 3.051 3.466 1.00 0.00 H new ATOM 0 HA LEU A 16 125.151 3.717 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 16 127.937 4.671 2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 16 127.222 4.916 0.744 1.00 0.00 H new ATOM 0 HG LEU A 16 126.087 5.905 3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 16 126.647 8.138 2.502 1.00 0.00 H new ATOM 0 HD12 LEU A 16 128.094 7.119 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 16 127.391 7.385 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 16 124.460 7.119 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 16 125.122 6.327 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 16 124.313 5.357 1.784 1.00 0.00 H new ATOM 286 N GLU A 17 127.194 1.719 0.609 1.00 0.00 N ATOM 287 CA GLU A 17 127.360 0.876 -0.570 1.00 0.00 C ATOM 288 C GLU A 17 126.062 0.151 -0.913 1.00 0.00 C ATOM 289 O GLU A 17 125.762 -0.085 -2.083 1.00 0.00 O ATOM 290 CB GLU A 17 128.479 -0.142 -0.341 1.00 0.00 C ATOM 291 CG GLU A 17 129.078 -0.687 -1.628 1.00 0.00 C ATOM 292 CD GLU A 17 129.670 0.401 -2.502 1.00 0.00 C ATOM 293 OE1 GLU A 17 130.117 1.429 -1.949 1.00 0.00 O ATOM 294 OE2 GLU A 17 129.688 0.227 -3.738 1.00 0.00 O ATOM 0 H GLU A 17 127.847 1.518 1.366 1.00 0.00 H new ATOM 0 HA GLU A 17 127.627 1.520 -1.408 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.268 0.325 0.248 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.089 -0.972 0.249 1.00 0.00 H new ATOM 0 HG2 GLU A 17 129.853 -1.414 -1.384 1.00 0.00 H new ATOM 0 HG3 GLU A 17 128.307 -1.218 -2.187 1.00 0.00 H new ATOM 301 N SER A 18 125.296 -0.197 0.116 1.00 0.00 N ATOM 302 CA SER A 18 124.029 -0.894 -0.077 1.00 0.00 C ATOM 303 C SER A 18 123.036 -0.019 -0.837 1.00 0.00 C ATOM 304 O SER A 18 122.142 -0.525 -1.516 1.00 0.00 O ATOM 305 CB SER A 18 123.440 -1.306 1.275 1.00 0.00 C ATOM 306 OG SER A 18 123.365 -2.717 1.389 1.00 0.00 O ATOM 0 H SER A 18 125.530 -0.008 1.091 1.00 0.00 H new ATOM 0 HA SER A 18 124.220 -1.789 -0.669 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.055 -0.905 2.081 1.00 0.00 H new ATOM 0 HB3 SER A 18 122.445 -0.875 1.389 1.00 0.00 H new ATOM 0 HG SER A 18 122.987 -2.955 2.261 1.00 0.00 H new ATOM 312 N LEU A 19 123.196 1.296 -0.718 1.00 0.00 N ATOM 313 CA LEU A 19 122.312 2.240 -1.393 1.00 0.00 C ATOM 314 C LEU A 19 122.304 2.000 -2.900 1.00 0.00 C ATOM 315 O LEU A 19 121.289 1.598 -3.469 1.00 0.00 O ATOM 316 CB LEU A 19 122.747 3.678 -1.099 1.00 0.00 C ATOM 317 CG LEU A 19 121.606 4.693 -1.002 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.289 5.004 0.453 1.00 0.00 C ATOM 319 CD2 LEU A 19 121.958 5.966 -1.758 1.00 0.00 C ATOM 0 H LEU A 19 123.930 1.732 -0.160 1.00 0.00 H new ATOM 0 HA LEU A 19 121.302 2.086 -1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.303 3.689 -0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.434 4.001 -1.881 1.00 0.00 H new ATOM 0 HG LEU A 19 120.718 4.257 -1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 19 120.475 5.728 0.501 1.00 0.00 H new ATOM 0 HD12 LEU A 19 120.992 4.088 0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.173 5.419 0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.135 6.676 -1.678 1.00 0.00 H new ATOM 0 HD22 LEU A 19 122.859 6.406 -1.331 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.132 5.729 -2.808 1.00 0.00 H new ATOM 331 N GLU A 20 123.441 2.251 -3.540 1.00 0.00 N ATOM 332 CA GLU A 20 123.564 2.063 -4.981 1.00 0.00 C ATOM 333 C GLU A 20 123.283 0.614 -5.368 1.00 0.00 C ATOM 334 O GLU A 20 122.784 0.338 -6.459 1.00 0.00 O ATOM 335 CB GLU A 20 124.963 2.465 -5.451 1.00 0.00 C ATOM 336 CG GLU A 20 126.083 1.747 -4.713 1.00 0.00 C ATOM 337 CD GLU A 20 127.216 1.336 -5.632 1.00 0.00 C ATOM 338 OE1 GLU A 20 127.612 2.154 -6.490 1.00 0.00 O ATOM 339 OE2 GLU A 20 127.709 0.197 -5.493 1.00 0.00 O ATOM 0 H GLU A 20 124.290 2.585 -3.084 1.00 0.00 H new ATOM 0 HA GLU A 20 122.826 2.700 -5.469 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.052 2.259 -6.518 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.085 3.540 -5.322 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.473 2.398 -3.930 1.00 0.00 H new ATOM 0 HG3 GLU A 20 125.680 0.862 -4.221 1.00 0.00 H new ATOM 346 N LYS A 21 123.605 -0.307 -4.467 1.00 0.00 N ATOM 347 CA LYS A 21 123.386 -1.728 -4.713 1.00 0.00 C ATOM 348 C LYS A 21 121.896 -2.041 -4.814 1.00 0.00 C ATOM 349 O LYS A 21 121.451 -2.693 -5.758 1.00 0.00 O ATOM 350 CB LYS A 21 124.022 -2.565 -3.601 1.00 0.00 C ATOM 351 CG LYS A 21 124.729 -3.813 -4.107 1.00 0.00 C ATOM 352 CD LYS A 21 126.227 -3.595 -4.227 1.00 0.00 C ATOM 353 CE LYS A 21 127.005 -4.849 -3.861 1.00 0.00 C ATOM 354 NZ LYS A 21 128.236 -4.533 -3.087 1.00 0.00 N ATOM 0 H LYS A 21 124.019 -0.095 -3.559 1.00 0.00 H new ATOM 0 HA LYS A 21 123.856 -1.982 -5.663 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.737 -1.948 -3.057 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.249 -2.858 -2.891 1.00 0.00 H new ATOM 0 HG2 LYS A 21 124.534 -4.643 -3.428 1.00 0.00 H new ATOM 0 HG3 LYS A 21 124.322 -4.094 -5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 21 126.472 -3.299 -5.247 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.530 -2.775 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 21 126.369 -5.513 -3.276 1.00 0.00 H new ATOM 0 HE3 LYS A 21 127.276 -5.386 -4.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 128.738 -5.415 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 128.855 -3.920 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.977 -4.043 -2.207 1.00 0.00 H new ATOM 368 N LEU A 22 121.130 -1.572 -3.834 1.00 0.00 N ATOM 369 CA LEU A 22 119.691 -1.801 -3.811 1.00 0.00 C ATOM 370 C LEU A 22 118.997 -1.020 -4.921 1.00 0.00 C ATOM 371 O LEU A 22 118.023 -1.488 -5.510 1.00 0.00 O ATOM 372 CB LEU A 22 119.110 -1.405 -2.452 1.00 0.00 C ATOM 373 CG LEU A 22 117.595 -1.575 -2.321 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.224 -1.962 -0.898 1.00 0.00 C ATOM 375 CD2 LEU A 22 116.881 -0.296 -2.732 1.00 0.00 C ATOM 0 H LEU A 22 121.483 -1.031 -3.045 1.00 0.00 H new ATOM 0 HA LEU A 22 119.516 -2.864 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.595 -2.001 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.362 -0.363 -2.256 1.00 0.00 H new ATOM 0 HG LEU A 22 117.277 -2.376 -2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.143 -2.079 -0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 22 117.710 -2.903 -0.638 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.553 -1.182 -0.211 1.00 0.00 H new ATOM 0 HD21 LEU A 22 115.804 -0.433 -2.633 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.203 0.523 -2.089 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.123 -0.061 -3.768 1.00 0.00 H new ATOM 387 N TYR A 23 119.504 0.176 -5.203 1.00 0.00 N ATOM 388 CA TYR A 23 118.932 1.024 -6.242 1.00 0.00 C ATOM 389 C TYR A 23 119.035 0.354 -7.609 1.00 0.00 C ATOM 390 O TYR A 23 118.028 0.138 -8.284 1.00 0.00 O ATOM 391 CB TYR A 23 119.641 2.379 -6.272 1.00 0.00 C ATOM 392 CG TYR A 23 119.082 3.334 -7.303 1.00 0.00 C ATOM 393 CD1 TYR A 23 117.716 3.572 -7.388 1.00 0.00 C ATOM 394 CD2 TYR A 23 119.920 3.996 -8.191 1.00 0.00 C ATOM 395 CE1 TYR A 23 117.200 4.443 -8.330 1.00 0.00 C ATOM 396 CE2 TYR A 23 119.412 4.869 -9.135 1.00 0.00 C ATOM 397 CZ TYR A 23 118.052 5.088 -9.200 1.00 0.00 C ATOM 398 OH TYR A 23 117.544 5.956 -10.139 1.00 0.00 O ATOM 0 H TYR A 23 120.310 0.580 -4.726 1.00 0.00 H new ATOM 0 HA TYR A 23 117.878 1.178 -6.010 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.569 2.839 -5.286 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.701 2.221 -6.473 1.00 0.00 H new ATOM 0 HD1 TYR A 23 117.046 3.068 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 23 120.985 3.826 -8.143 1.00 0.00 H new ATOM 0 HE1 TYR A 23 116.135 4.617 -8.384 1.00 0.00 H new ATOM 0 HE2 TYR A 23 120.077 5.377 -9.818 1.00 0.00 H new ATOM 0 HH TYR A 23 118.278 6.327 -10.672 1.00 0.00 H new ATOM 408 N ASP A 24 120.259 0.026 -8.011 1.00 0.00 N ATOM 409 CA ASP A 24 120.494 -0.619 -9.297 1.00 0.00 C ATOM 410 C ASP A 24 119.802 -1.977 -9.359 1.00 0.00 C ATOM 411 O ASP A 24 119.377 -2.420 -10.427 1.00 0.00 O ATOM 412 CB ASP A 24 121.994 -0.787 -9.540 1.00 0.00 C ATOM 413 CG ASP A 24 122.601 0.404 -10.257 1.00 0.00 C ATOM 414 OD1 ASP A 24 122.809 1.447 -9.603 1.00 0.00 O ATOM 415 OD2 ASP A 24 122.867 0.292 -11.472 1.00 0.00 O ATOM 0 H ASP A 24 121.103 0.197 -7.464 1.00 0.00 H new ATOM 0 HA ASP A 24 120.076 0.018 -10.076 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.500 -0.929 -8.585 1.00 0.00 H new ATOM 0 HB3 ASP A 24 122.165 -1.688 -10.129 1.00 0.00 H new ATOM 420 N HIS A 25 119.692 -2.634 -8.209 1.00 0.00 N ATOM 421 CA HIS A 25 119.053 -3.942 -8.134 1.00 0.00 C ATOM 422 C HIS A 25 117.536 -3.815 -8.253 1.00 0.00 C ATOM 423 O HIS A 25 116.914 -4.461 -9.095 1.00 0.00 O ATOM 424 CB HIS A 25 119.416 -4.636 -6.820 1.00 0.00 C ATOM 425 CG HIS A 25 119.119 -6.103 -6.815 1.00 0.00 C ATOM 426 ND1 HIS A 25 118.858 -6.816 -5.664 1.00 0.00 N ATOM 427 CD2 HIS A 25 119.039 -6.995 -7.833 1.00 0.00 C ATOM 428 CE1 HIS A 25 118.633 -8.081 -5.972 1.00 0.00 C ATOM 429 NE2 HIS A 25 118.737 -8.215 -7.281 1.00 0.00 N ATOM 0 H HIS A 25 120.037 -2.282 -7.316 1.00 0.00 H new ATOM 0 HA HIS A 25 119.416 -4.544 -8.967 1.00 0.00 H new ATOM 0 HB2 HIS A 25 120.478 -4.488 -6.622 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.870 -4.161 -6.005 1.00 0.00 H new ATOM 0 HD2 HIS A 25 119.186 -6.785 -8.882 1.00 0.00 H new ATOM 0 HE1 HIS A 25 118.403 -8.871 -5.272 1.00 0.00 H new ATOM 0 HE2 HIS A 25 118.613 -9.085 -7.799 1.00 0.00 H new ATOM 438 N LEU A 26 116.950 -2.979 -7.403 1.00 0.00 N ATOM 439 CA LEU A 26 115.507 -2.768 -7.412 1.00 0.00 C ATOM 440 C LEU A 26 115.068 -2.064 -8.693 1.00 0.00 C ATOM 441 O LEU A 26 113.994 -2.339 -9.228 1.00 0.00 O ATOM 442 CB LEU A 26 115.083 -1.946 -6.193 1.00 0.00 C ATOM 443 CG LEU A 26 113.740 -2.345 -5.578 1.00 0.00 C ATOM 444 CD1 LEU A 26 113.782 -3.786 -5.093 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.378 -1.407 -4.437 1.00 0.00 C ATOM 0 H LEU A 26 117.451 -2.437 -6.700 1.00 0.00 H new ATOM 0 HA LEU A 26 115.022 -3.743 -7.370 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.855 -2.033 -5.429 1.00 0.00 H new ATOM 0 HB3 LEU A 26 115.036 -0.896 -6.481 1.00 0.00 H new ATOM 0 HG LEU A 26 112.971 -2.265 -6.347 1.00 0.00 H new ATOM 0 HD11 LEU A 26 112.818 -4.052 -4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 26 113.996 -4.447 -5.933 1.00 0.00 H new ATOM 0 HD13 LEU A 26 114.562 -3.894 -4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.420 -1.705 -4.011 1.00 0.00 H new ATOM 0 HD22 LEU A 26 114.148 -1.456 -3.667 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.306 -0.387 -4.814 1.00 0.00 H new ATOM 457 N ASN A 27 115.906 -1.154 -9.178 1.00 0.00 N ATOM 458 CA ASN A 27 115.605 -0.410 -10.396 1.00 0.00 C ATOM 459 C ASN A 27 115.673 -1.317 -11.621 1.00 0.00 C ATOM 460 O ASN A 27 114.961 -1.104 -12.602 1.00 0.00 O ATOM 461 CB ASN A 27 116.580 0.758 -10.558 1.00 0.00 C ATOM 462 CG ASN A 27 116.246 1.627 -11.756 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.616 2.676 -11.621 1.00 0.00 O ATOM 464 ND2 ASN A 27 116.668 1.191 -12.938 1.00 0.00 N ATOM 0 H ASN A 27 116.799 -0.914 -8.747 1.00 0.00 H new ATOM 0 HA ASN A 27 114.591 -0.020 -10.312 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.566 1.368 -9.655 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.593 0.370 -10.665 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.473 1.732 -13.780 1.00 0.00 H new ATOM 0 HD22 ASN A 27 117.187 0.315 -13.003 1.00 0.00 H new ATOM 471 N TYR A 28 116.534 -2.327 -11.558 1.00 0.00 N ATOM 472 CA TYR A 28 116.694 -3.265 -12.663 1.00 0.00 C ATOM 473 C TYR A 28 115.642 -4.367 -12.600 1.00 0.00 C ATOM 474 O TYR A 28 115.142 -4.821 -13.629 1.00 0.00 O ATOM 475 CB TYR A 28 118.095 -3.879 -12.642 1.00 0.00 C ATOM 476 CG TYR A 28 119.147 -3.011 -13.295 1.00 0.00 C ATOM 477 CD1 TYR A 28 119.198 -1.646 -13.052 1.00 0.00 C ATOM 478 CD2 TYR A 28 120.089 -3.561 -14.156 1.00 0.00 C ATOM 479 CE1 TYR A 28 120.157 -0.850 -13.649 1.00 0.00 C ATOM 480 CE2 TYR A 28 121.053 -2.772 -14.756 1.00 0.00 C ATOM 481 CZ TYR A 28 121.082 -1.418 -14.499 1.00 0.00 C ATOM 482 OH TYR A 28 122.040 -0.629 -15.095 1.00 0.00 O ATOM 0 H TYR A 28 117.132 -2.517 -10.754 1.00 0.00 H new ATOM 0 HA TYR A 28 116.561 -2.714 -13.594 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.384 -4.069 -11.608 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.067 -4.844 -13.148 1.00 0.00 H new ATOM 0 HD1 TYR A 28 118.476 -1.198 -12.385 1.00 0.00 H new ATOM 0 HD2 TYR A 28 120.068 -4.621 -14.360 1.00 0.00 H new ATOM 0 HE1 TYR A 28 120.182 0.211 -13.451 1.00 0.00 H new ATOM 0 HE2 TYR A 28 121.779 -3.214 -15.422 1.00 0.00 H new ATOM 0 HH TYR A 28 122.614 -1.184 -15.663 1.00 0.00 H new ATOM 492 N THR A 29 115.311 -4.793 -11.386 1.00 0.00 N ATOM 493 CA THR A 29 114.318 -5.843 -11.189 1.00 0.00 C ATOM 494 C THR A 29 112.909 -5.313 -11.432 1.00 0.00 C ATOM 495 O THR A 29 112.158 -5.865 -12.237 1.00 0.00 O ATOM 496 CB THR A 29 114.423 -6.415 -9.774 1.00 0.00 C ATOM 497 OG1 THR A 29 114.574 -5.376 -8.824 1.00 0.00 O ATOM 498 CG2 THR A 29 115.583 -7.371 -9.600 1.00 0.00 C ATOM 0 H THR A 29 115.715 -4.428 -10.524 1.00 0.00 H new ATOM 0 HA THR A 29 114.518 -6.636 -11.910 1.00 0.00 H new ATOM 0 HB THR A 29 113.495 -6.964 -9.614 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.527 -5.234 -8.644 1.00 0.00 H new ATOM 0 HG21 THR A 29 115.600 -7.740 -8.574 1.00 0.00 H new ATOM 0 HG22 THR A 29 115.469 -8.211 -10.286 1.00 0.00 H new ATOM 0 HG23 THR A 29 116.517 -6.852 -9.814 1.00 0.00 H new ATOM 506 N LEU A 30 112.555 -4.240 -10.732 1.00 0.00 N ATOM 507 CA LEU A 30 111.236 -3.637 -10.872 1.00 0.00 C ATOM 508 C LEU A 30 111.199 -2.676 -12.057 1.00 0.00 C ATOM 509 O LEU A 30 110.359 -2.805 -12.947 1.00 0.00 O ATOM 510 CB LEU A 30 110.851 -2.897 -9.589 1.00 0.00 C ATOM 511 CG LEU A 30 110.122 -3.746 -8.546 1.00 0.00 C ATOM 512 CD1 LEU A 30 111.117 -4.541 -7.715 1.00 0.00 C ATOM 513 CD2 LEU A 30 109.259 -2.867 -7.653 1.00 0.00 C ATOM 0 H LEU A 30 113.164 -3.771 -10.062 1.00 0.00 H new ATOM 0 HA LEU A 30 110.517 -4.436 -11.053 1.00 0.00 H new ATOM 0 HB2 LEU A 30 111.756 -2.491 -9.137 1.00 0.00 H new ATOM 0 HB3 LEU A 30 110.218 -2.050 -9.852 1.00 0.00 H new ATOM 0 HG LEU A 30 109.472 -4.449 -9.067 1.00 0.00 H new ATOM 0 HD11 LEU A 30 110.580 -5.139 -6.978 1.00 0.00 H new ATOM 0 HD12 LEU A 30 111.692 -5.199 -8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 30 111.793 -3.856 -7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 30 108.748 -3.487 -6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 30 109.889 -2.140 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 30 108.522 -2.343 -8.261 1.00 0.00 H new ATOM 525 N THR A 31 112.116 -1.714 -12.061 1.00 0.00 N ATOM 526 CA THR A 31 112.188 -0.732 -13.137 1.00 0.00 C ATOM 527 C THR A 31 110.897 0.076 -13.222 1.00 0.00 C ATOM 528 O THR A 31 110.386 0.336 -14.312 1.00 0.00 O ATOM 529 CB THR A 31 112.460 -1.427 -14.472 1.00 0.00 C ATOM 530 OG1 THR A 31 113.614 -2.245 -14.387 1.00 0.00 O ATOM 531 CG2 THR A 31 112.665 -0.462 -15.620 1.00 0.00 C ATOM 0 H THR A 31 112.819 -1.593 -11.332 1.00 0.00 H new ATOM 0 HA THR A 31 113.009 -0.048 -12.919 1.00 0.00 H new ATOM 0 HB THR A 31 111.569 -2.021 -14.673 1.00 0.00 H new ATOM 0 HG1 THR A 31 114.332 -1.752 -13.939 1.00 0.00 H new ATOM 0 HG21 THR A 31 112.853 -1.021 -16.536 1.00 0.00 H new ATOM 0 HG22 THR A 31 111.771 0.150 -15.745 1.00 0.00 H new ATOM 0 HG23 THR A 31 113.518 0.182 -15.406 1.00 0.00 H new ATOM 539 N ASP A 32 110.376 0.473 -12.066 1.00 0.00 N ATOM 540 CA ASP A 32 109.145 1.252 -12.010 1.00 0.00 C ATOM 541 C ASP A 32 109.321 2.484 -11.126 1.00 0.00 C ATOM 542 O ASP A 32 110.336 2.633 -10.446 1.00 0.00 O ATOM 543 CB ASP A 32 107.996 0.392 -11.482 1.00 0.00 C ATOM 544 CG ASP A 32 106.645 0.864 -11.982 1.00 0.00 C ATOM 545 OD1 ASP A 32 106.164 1.909 -11.496 1.00 0.00 O ATOM 546 OD2 ASP A 32 106.066 0.188 -12.859 1.00 0.00 O ATOM 0 H ASP A 32 110.787 0.268 -11.155 1.00 0.00 H new ATOM 0 HA ASP A 32 108.907 1.583 -13.021 1.00 0.00 H new ATOM 0 HB2 ASP A 32 108.151 -0.643 -11.785 1.00 0.00 H new ATOM 0 HB3 ASP A 32 108.004 0.409 -10.392 1.00 0.00 H new ATOM 551 N ASP A 33 108.325 3.362 -11.140 1.00 0.00 N ATOM 552 CA ASP A 33 108.368 4.580 -10.340 1.00 0.00 C ATOM 553 C ASP A 33 108.307 4.258 -8.850 1.00 0.00 C ATOM 554 O ASP A 33 108.841 4.999 -8.024 1.00 0.00 O ATOM 555 CB ASP A 33 107.211 5.506 -10.720 1.00 0.00 C ATOM 556 CG ASP A 33 107.382 6.109 -12.101 1.00 0.00 C ATOM 557 OD1 ASP A 33 107.531 5.336 -13.071 1.00 0.00 O ATOM 558 OD2 ASP A 33 107.366 7.352 -12.213 1.00 0.00 O ATOM 0 H ASP A 33 107.477 3.253 -11.697 1.00 0.00 H new ATOM 0 HA ASP A 33 109.312 5.085 -10.545 1.00 0.00 H new ATOM 0 HB2 ASP A 33 106.276 4.948 -10.684 1.00 0.00 H new ATOM 0 HB3 ASP A 33 107.133 6.306 -9.984 1.00 0.00 H new ATOM 563 N GLN A 34 107.652 3.151 -8.513 1.00 0.00 N ATOM 564 CA GLN A 34 107.520 2.733 -7.121 1.00 0.00 C ATOM 565 C GLN A 34 108.888 2.536 -6.474 1.00 0.00 C ATOM 566 O GLN A 34 109.209 3.174 -5.472 1.00 0.00 O ATOM 567 CB GLN A 34 106.709 1.440 -7.031 1.00 0.00 C ATOM 568 CG GLN A 34 105.209 1.669 -6.935 1.00 0.00 C ATOM 569 CD GLN A 34 104.419 0.745 -7.841 1.00 0.00 C ATOM 570 OE1 GLN A 34 103.794 1.186 -8.805 1.00 0.00 O ATOM 571 NE2 GLN A 34 104.442 -0.548 -7.535 1.00 0.00 N ATOM 0 H GLN A 34 107.204 2.527 -9.185 1.00 0.00 H new ATOM 0 HA GLN A 34 106.997 3.522 -6.581 1.00 0.00 H new ATOM 0 HB2 GLN A 34 106.919 0.827 -7.907 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.038 0.874 -6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 34 104.888 1.522 -5.904 1.00 0.00 H new ATOM 0 HG3 GLN A 34 104.986 2.704 -7.194 1.00 0.00 H new ATOM 0 HE21 GLN A 34 104.973 -0.871 -6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 34 103.928 -1.217 -8.109 1.00 0.00 H new ATOM 580 N GLU A 35 109.689 1.647 -7.051 1.00 0.00 N ATOM 581 CA GLU A 35 111.021 1.367 -6.526 1.00 0.00 C ATOM 582 C GLU A 35 111.895 2.617 -6.568 1.00 0.00 C ATOM 583 O GLU A 35 112.780 2.796 -5.731 1.00 0.00 O ATOM 584 CB GLU A 35 111.684 0.237 -7.319 1.00 0.00 C ATOM 585 CG GLU A 35 111.767 0.504 -8.814 1.00 0.00 C ATOM 586 CD GLU A 35 112.862 1.489 -9.171 1.00 0.00 C ATOM 587 OE1 GLU A 35 113.776 1.687 -8.343 1.00 0.00 O ATOM 588 OE2 GLU A 35 112.806 2.064 -10.279 1.00 0.00 O ATOM 0 H GLU A 35 109.440 1.109 -7.881 1.00 0.00 H new ATOM 0 HA GLU A 35 110.915 1.053 -5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 35 112.690 0.075 -6.932 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.127 -0.685 -7.154 1.00 0.00 H new ATOM 0 HG2 GLU A 35 111.944 -0.435 -9.338 1.00 0.00 H new ATOM 0 HG3 GLU A 35 110.809 0.889 -9.164 1.00 0.00 H new ATOM 595 N LEU A 36 111.640 3.479 -7.547 1.00 0.00 N ATOM 596 CA LEU A 36 112.404 4.712 -7.698 1.00 0.00 C ATOM 597 C LEU A 36 112.111 5.677 -6.553 1.00 0.00 C ATOM 598 O LEU A 36 113.021 6.295 -5.999 1.00 0.00 O ATOM 599 CB LEU A 36 112.082 5.376 -9.039 1.00 0.00 C ATOM 600 CG LEU A 36 113.087 5.097 -10.157 1.00 0.00 C ATOM 601 CD1 LEU A 36 112.381 5.004 -11.501 1.00 0.00 C ATOM 602 CD2 LEU A 36 114.159 6.175 -10.189 1.00 0.00 C ATOM 0 H LEU A 36 110.910 3.346 -8.247 1.00 0.00 H new ATOM 0 HA LEU A 36 113.464 4.459 -7.673 1.00 0.00 H new ATOM 0 HB2 LEU A 36 111.097 5.042 -9.365 1.00 0.00 H new ATOM 0 HB3 LEU A 36 112.020 6.454 -8.888 1.00 0.00 H new ATOM 0 HG LEU A 36 113.567 4.139 -9.957 1.00 0.00 H new ATOM 0 HD11 LEU A 36 113.113 4.805 -12.284 1.00 0.00 H new ATOM 0 HD12 LEU A 36 111.651 4.195 -11.473 1.00 0.00 H new ATOM 0 HD13 LEU A 36 111.872 5.945 -11.711 1.00 0.00 H new ATOM 0 HD21 LEU A 36 114.866 5.961 -10.990 1.00 0.00 H new ATOM 0 HD22 LEU A 36 113.694 7.145 -10.364 1.00 0.00 H new ATOM 0 HD23 LEU A 36 114.686 6.192 -9.235 1.00 0.00 H new ATOM 614 N ILE A 37 110.834 5.803 -6.201 1.00 0.00 N ATOM 615 CA ILE A 37 110.424 6.694 -5.123 1.00 0.00 C ATOM 616 C ILE A 37 110.765 6.101 -3.758 1.00 0.00 C ATOM 617 O ILE A 37 111.027 6.831 -2.802 1.00 0.00 O ATOM 618 CB ILE A 37 108.910 6.991 -5.183 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.527 8.023 -4.122 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.105 5.712 -5.002 1.00 0.00 C ATOM 621 CD1 ILE A 37 107.154 8.624 -4.332 1.00 0.00 C ATOM 0 H ILE A 37 110.067 5.299 -6.647 1.00 0.00 H new ATOM 0 HA ILE A 37 110.973 7.626 -5.256 1.00 0.00 H new ATOM 0 HB ILE A 37 108.678 7.403 -6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.562 7.552 -3.139 1.00 0.00 H new ATOM 0 HG13 ILE A 37 109.268 8.822 -4.120 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.041 5.943 -5.047 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.358 5.008 -5.795 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.339 5.269 -4.034 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.949 9.347 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 37 107.120 9.124 -5.300 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.403 7.834 -4.305 1.00 0.00 H new ATOM 633 N ASN A 38 110.761 4.775 -3.677 1.00 0.00 N ATOM 634 CA ASN A 38 111.070 4.085 -2.431 1.00 0.00 C ATOM 635 C ASN A 38 112.559 4.176 -2.112 1.00 0.00 C ATOM 636 O ASN A 38 112.955 4.204 -0.946 1.00 0.00 O ATOM 637 CB ASN A 38 110.644 2.619 -2.515 1.00 0.00 C ATOM 638 CG ASN A 38 110.090 2.100 -1.202 1.00 0.00 C ATOM 639 OD1 ASN A 38 110.262 2.724 -0.155 1.00 0.00 O ATOM 640 ND2 ASN A 38 109.423 0.953 -1.252 1.00 0.00 N ATOM 0 H ASN A 38 110.547 4.157 -4.460 1.00 0.00 H new ATOM 0 HA ASN A 38 110.515 4.572 -1.629 1.00 0.00 H new ATOM 0 HB2 ASN A 38 109.890 2.507 -3.294 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.499 2.012 -2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 38 109.029 0.555 -0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 38 109.305 0.470 -2.143 1.00 0.00 H new ATOM 647 N MET A 39 113.381 4.221 -3.155 1.00 0.00 N ATOM 648 CA MET A 39 114.827 4.309 -2.986 1.00 0.00 C ATOM 649 C MET A 39 115.266 5.755 -2.781 1.00 0.00 C ATOM 650 O MET A 39 116.140 6.039 -1.961 1.00 0.00 O ATOM 651 CB MET A 39 115.540 3.716 -4.202 1.00 0.00 C ATOM 652 CG MET A 39 116.839 3.004 -3.858 1.00 0.00 C ATOM 653 SD MET A 39 118.035 4.090 -3.058 1.00 0.00 S ATOM 654 CE MET A 39 118.448 5.193 -4.407 1.00 0.00 C ATOM 0 H MET A 39 113.071 4.198 -4.126 1.00 0.00 H new ATOM 0 HA MET A 39 115.098 3.737 -2.098 1.00 0.00 H new ATOM 0 HB2 MET A 39 114.871 3.013 -4.698 1.00 0.00 H new ATOM 0 HB3 MET A 39 115.750 4.514 -4.914 1.00 0.00 H new ATOM 0 HG2 MET A 39 116.624 2.161 -3.202 1.00 0.00 H new ATOM 0 HG3 MET A 39 117.277 2.596 -4.769 1.00 0.00 H new ATOM 0 HE1 MET A 39 119.475 5.011 -4.725 1.00 0.00 H new ATOM 0 HE2 MET A 39 117.772 5.014 -5.243 1.00 0.00 H new ATOM 0 HE3 MET A 39 118.349 6.227 -4.075 1.00 0.00 H new ATOM 664 N TYR A 40 114.654 6.665 -3.530 1.00 0.00 N ATOM 665 CA TYR A 40 114.982 8.083 -3.432 1.00 0.00 C ATOM 666 C TYR A 40 114.700 8.611 -2.029 1.00 0.00 C ATOM 667 O TYR A 40 115.513 9.330 -1.450 1.00 0.00 O ATOM 668 CB TYR A 40 114.185 8.886 -4.462 1.00 0.00 C ATOM 669 CG TYR A 40 114.920 9.094 -5.767 1.00 0.00 C ATOM 670 CD1 TYR A 40 115.629 8.057 -6.361 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.904 10.328 -6.406 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.302 8.244 -7.554 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.574 10.523 -7.599 1.00 0.00 C ATOM 674 CZ TYR A 40 116.270 9.477 -8.169 1.00 0.00 C ATOM 675 OH TYR A 40 116.939 9.667 -9.356 1.00 0.00 O ATOM 0 H TYR A 40 113.928 6.446 -4.212 1.00 0.00 H new ATOM 0 HA TYR A 40 116.046 8.199 -3.637 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.245 8.373 -4.662 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.934 9.858 -4.037 1.00 0.00 H new ATOM 0 HD1 TYR A 40 115.655 7.089 -5.883 1.00 0.00 H new ATOM 0 HD2 TYR A 40 114.359 11.148 -5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 40 116.850 7.428 -8.002 1.00 0.00 H new ATOM 0 HE2 TYR A 40 115.553 11.489 -8.082 1.00 0.00 H new ATOM 0 HH TYR A 40 116.815 10.591 -9.657 1.00 0.00 H new ATOM 685 N ARG A 41 113.540 8.250 -1.489 1.00 0.00 N ATOM 686 CA ARG A 41 113.149 8.687 -0.154 1.00 0.00 C ATOM 687 C ARG A 41 114.152 8.211 0.891 1.00 0.00 C ATOM 688 O ARG A 41 114.618 8.992 1.722 1.00 0.00 O ATOM 689 CB ARG A 41 111.752 8.165 0.188 1.00 0.00 C ATOM 690 CG ARG A 41 110.629 8.972 -0.443 1.00 0.00 C ATOM 691 CD ARG A 41 109.296 8.252 -0.331 1.00 0.00 C ATOM 692 NE ARG A 41 108.507 8.735 0.800 1.00 0.00 N ATOM 693 CZ ARG A 41 107.419 8.121 1.261 1.00 0.00 C ATOM 694 NH1 ARG A 41 106.988 7.003 0.690 1.00 0.00 N ATOM 695 NH2 ARG A 41 106.761 8.626 2.294 1.00 0.00 N ATOM 0 H ARG A 41 112.855 7.656 -1.956 1.00 0.00 H new ATOM 0 HA ARG A 41 113.134 9.777 -0.146 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.671 7.128 -0.138 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.627 8.169 1.271 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.560 9.945 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.857 9.156 -1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 41 108.731 8.390 -1.253 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.470 7.182 -0.221 1.00 0.00 H new ATOM 0 HE ARG A 41 108.807 9.593 1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 41 107.491 6.610 -0.106 1.00 0.00 H new ATOM 0 HH12 ARG A 41 106.154 6.537 1.047 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.088 9.485 2.736 1.00 0.00 H new ATOM 0 HH22 ARG A 41 105.928 8.156 2.647 1.00 0.00 H new ATOM 709 N ALA A 42 114.481 6.924 0.846 1.00 0.00 N ATOM 710 CA ALA A 42 115.428 6.343 1.789 1.00 0.00 C ATOM 711 C ALA A 42 116.851 6.804 1.493 1.00 0.00 C ATOM 712 O ALA A 42 117.667 6.952 2.403 1.00 0.00 O ATOM 713 CB ALA A 42 115.345 4.824 1.750 1.00 0.00 C ATOM 0 H ALA A 42 114.105 6.264 0.166 1.00 0.00 H new ATOM 0 HA ALA A 42 115.164 6.686 2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 42 116.057 4.402 2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.337 4.508 2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.581 4.472 0.746 1.00 0.00 H new ATOM 719 N ALA A 43 117.143 7.029 0.217 1.00 0.00 N ATOM 720 CA ALA A 43 118.467 7.473 -0.198 1.00 0.00 C ATOM 721 C ALA A 43 118.757 8.882 0.309 1.00 0.00 C ATOM 722 O ALA A 43 119.772 9.121 0.964 1.00 0.00 O ATOM 723 CB ALA A 43 118.592 7.419 -1.712 1.00 0.00 C ATOM 0 H ALA A 43 116.479 6.911 -0.548 1.00 0.00 H new ATOM 0 HA ALA A 43 119.203 6.798 0.240 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.586 7.754 -2.007 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.437 6.396 -2.054 1.00 0.00 H new ATOM 0 HB3 ALA A 43 117.842 8.069 -2.162 1.00 0.00 H new ATOM 729 N ASP A 44 117.860 9.812 0.001 1.00 0.00 N ATOM 730 CA ASP A 44 118.019 11.198 0.424 1.00 0.00 C ATOM 731 C ASP A 44 118.065 11.300 1.946 1.00 0.00 C ATOM 732 O ASP A 44 118.915 11.993 2.506 1.00 0.00 O ATOM 733 CB ASP A 44 116.876 12.054 -0.122 1.00 0.00 C ATOM 734 CG ASP A 44 117.170 13.540 -0.028 1.00 0.00 C ATOM 735 OD1 ASP A 44 118.349 13.922 -0.176 1.00 0.00 O ATOM 736 OD2 ASP A 44 116.220 14.319 0.195 1.00 0.00 O ATOM 0 H ASP A 44 117.015 9.631 -0.540 1.00 0.00 H new ATOM 0 HA ASP A 44 118.963 11.568 0.024 1.00 0.00 H new ATOM 0 HB2 ASP A 44 116.692 11.788 -1.163 1.00 0.00 H new ATOM 0 HB3 ASP A 44 115.963 11.831 0.430 1.00 0.00 H new ATOM 741 N HIS A 45 117.147 10.604 2.608 1.00 0.00 N ATOM 742 CA HIS A 45 117.083 10.617 4.064 1.00 0.00 C ATOM 743 C HIS A 45 118.350 10.021 4.670 1.00 0.00 C ATOM 744 O HIS A 45 118.942 10.596 5.583 1.00 0.00 O ATOM 745 CB HIS A 45 115.858 9.838 4.548 1.00 0.00 C ATOM 746 CG HIS A 45 114.579 10.609 4.446 1.00 0.00 C ATOM 747 ND1 HIS A 45 113.370 10.024 4.137 1.00 0.00 N ATOM 748 CD2 HIS A 45 114.324 11.929 4.614 1.00 0.00 C ATOM 749 CE1 HIS A 45 112.426 10.949 4.118 1.00 0.00 C ATOM 750 NE2 HIS A 45 112.980 12.113 4.405 1.00 0.00 N ATOM 0 H HIS A 45 116.438 10.024 2.159 1.00 0.00 H new ATOM 0 HA HIS A 45 116.999 11.654 4.390 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.767 8.921 3.965 1.00 0.00 H new ATOM 0 HB3 HIS A 45 116.013 9.542 5.586 1.00 0.00 H new ATOM 0 HD2 HIS A 45 115.044 12.694 4.865 1.00 0.00 H new ATOM 0 HE1 HIS A 45 111.381 10.782 3.904 1.00 0.00 H new ATOM 0 HE2 HIS A 45 112.488 13.005 4.462 1.00 0.00 H new ATOM 759 N ARG A 46 118.759 8.867 4.155 1.00 0.00 N ATOM 760 CA ARG A 46 119.957 8.194 4.645 1.00 0.00 C ATOM 761 C ARG A 46 121.192 9.066 4.445 1.00 0.00 C ATOM 762 O ARG A 46 122.050 9.155 5.323 1.00 0.00 O ATOM 763 CB ARG A 46 120.142 6.854 3.931 1.00 0.00 C ATOM 764 CG ARG A 46 121.222 5.979 4.547 1.00 0.00 C ATOM 765 CD ARG A 46 122.442 5.877 3.646 1.00 0.00 C ATOM 766 NE ARG A 46 123.685 5.805 4.411 1.00 0.00 N ATOM 767 CZ ARG A 46 124.069 4.735 5.102 1.00 0.00 C ATOM 768 NH1 ARG A 46 123.312 3.645 5.127 1.00 0.00 N ATOM 769 NH2 ARG A 46 125.214 4.754 5.770 1.00 0.00 N ATOM 0 H ARG A 46 118.279 8.378 3.399 1.00 0.00 H new ATOM 0 HA ARG A 46 119.832 8.014 5.713 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.196 6.312 3.943 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.389 7.040 2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 46 121.516 6.389 5.513 1.00 0.00 H new ATOM 0 HG3 ARG A 46 120.822 4.982 4.732 1.00 0.00 H new ATOM 0 HD2 ARG A 46 122.353 4.993 3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 46 122.475 6.741 2.982 1.00 0.00 H new ATOM 0 HE ARG A 46 124.294 6.623 4.415 1.00 0.00 H new ATOM 0 HH11 ARG A 46 122.430 3.625 4.615 1.00 0.00 H new ATOM 0 HH12 ARG A 46 123.612 2.828 5.659 1.00 0.00 H new ATOM 0 HH21 ARG A 46 125.800 5.589 5.754 1.00 0.00 H new ATOM 0 HH22 ARG A 46 125.509 3.934 6.300 1.00 0.00 H new ATOM 783 N ARG A 47 121.276 9.707 3.283 1.00 0.00 N ATOM 784 CA ARG A 47 122.406 10.573 2.969 1.00 0.00 C ATOM 785 C ARG A 47 122.399 11.819 3.849 1.00 0.00 C ATOM 786 O ARG A 47 123.410 12.165 4.459 1.00 0.00 O ATOM 787 CB ARG A 47 122.370 10.975 1.492 1.00 0.00 C ATOM 788 CG ARG A 47 123.182 10.060 0.592 1.00 0.00 C ATOM 789 CD ARG A 47 124.460 10.731 0.116 1.00 0.00 C ATOM 790 NE ARG A 47 124.223 11.613 -1.025 1.00 0.00 N ATOM 791 CZ ARG A 47 125.061 12.574 -1.407 1.00 0.00 C ATOM 792 NH1 ARG A 47 126.193 12.779 -0.744 1.00 0.00 N ATOM 793 NH2 ARG A 47 124.769 13.330 -2.456 1.00 0.00 N ATOM 0 H ARG A 47 120.575 9.643 2.544 1.00 0.00 H new ATOM 0 HA ARG A 47 123.324 10.019 3.166 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.335 10.981 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 47 122.744 11.994 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.430 9.146 1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 47 122.581 9.769 -0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.894 11.305 0.934 1.00 0.00 H new ATOM 0 HD3 ARG A 47 125.189 9.969 -0.160 1.00 0.00 H new ATOM 0 HE ARG A 47 123.364 11.484 -1.560 1.00 0.00 H new ATOM 0 HH11 ARG A 47 126.424 12.199 0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 47 126.832 13.517 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 47 123.902 13.175 -2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 47 125.411 14.066 -2.749 1.00 0.00 H new ATOM 807 N ALA A 48 121.251 12.486 3.911 1.00 0.00 N ATOM 808 CA ALA A 48 121.112 13.692 4.717 1.00 0.00 C ATOM 809 C ALA A 48 121.405 13.408 6.186 1.00 0.00 C ATOM 810 O ALA A 48 122.147 14.144 6.835 1.00 0.00 O ATOM 811 CB ALA A 48 119.715 14.274 4.559 1.00 0.00 C ATOM 0 H ALA A 48 120.404 12.211 3.413 1.00 0.00 H new ATOM 0 HA ALA A 48 121.840 14.421 4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.625 15.174 5.167 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.541 14.524 3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.977 13.541 4.885 1.00 0.00 H new ATOM 817 N GLU A 49 120.816 12.334 6.704 1.00 0.00 N ATOM 818 CA GLU A 49 121.014 11.951 8.096 1.00 0.00 C ATOM 819 C GLU A 49 122.477 11.617 8.367 1.00 0.00 C ATOM 820 O GLU A 49 122.988 11.861 9.460 1.00 0.00 O ATOM 821 CB GLU A 49 120.132 10.751 8.447 1.00 0.00 C ATOM 822 CG GLU A 49 118.701 11.129 8.796 1.00 0.00 C ATOM 823 CD GLU A 49 117.905 9.957 9.337 1.00 0.00 C ATOM 824 OE1 GLU A 49 117.418 9.145 8.524 1.00 0.00 O ATOM 825 OE2 GLU A 49 117.768 9.853 10.575 1.00 0.00 O ATOM 0 H GLU A 49 120.198 11.714 6.180 1.00 0.00 H new ATOM 0 HA GLU A 49 120.732 12.797 8.722 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.121 10.060 7.604 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.574 10.220 9.290 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.710 11.930 9.536 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.206 11.521 7.908 1.00 0.00 H new ATOM 832 N LEU A 50 123.146 11.058 7.365 1.00 0.00 N ATOM 833 CA LEU A 50 124.550 10.690 7.493 1.00 0.00 C ATOM 834 C LEU A 50 125.417 11.923 7.727 1.00 0.00 C ATOM 835 O LEU A 50 126.265 11.940 8.618 1.00 0.00 O ATOM 836 CB LEU A 50 125.022 9.950 6.241 1.00 0.00 C ATOM 837 CG LEU A 50 126.369 9.241 6.377 1.00 0.00 C ATOM 838 CD1 LEU A 50 126.172 7.800 6.821 1.00 0.00 C ATOM 839 CD2 LEU A 50 127.137 9.296 5.065 1.00 0.00 C ATOM 0 H LEU A 50 122.737 10.850 6.454 1.00 0.00 H new ATOM 0 HA LEU A 50 124.649 10.030 8.355 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.267 9.213 5.967 1.00 0.00 H new ATOM 0 HB3 LEU A 50 125.085 10.663 5.419 1.00 0.00 H new ATOM 0 HG LEU A 50 126.953 9.758 7.138 1.00 0.00 H new ATOM 0 HD11 LEU A 50 127.142 7.312 6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 50 125.665 7.783 7.786 1.00 0.00 H new ATOM 0 HD13 LEU A 50 125.568 7.272 6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 50 128.093 8.786 5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.557 8.806 4.283 1.00 0.00 H new ATOM 0 HD23 LEU A 50 127.312 10.336 4.789 1.00 0.00 H new ATOM 851 N VAL A 51 125.199 12.955 6.918 1.00 0.00 N ATOM 852 CA VAL A 51 125.959 14.193 7.036 1.00 0.00 C ATOM 853 C VAL A 51 125.570 14.960 8.296 1.00 0.00 C ATOM 854 O VAL A 51 126.391 15.662 8.884 1.00 0.00 O ATOM 855 CB VAL A 51 125.747 15.102 5.810 1.00 0.00 C ATOM 856 CG1 VAL A 51 126.690 16.294 5.859 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.937 14.314 4.523 1.00 0.00 C ATOM 0 H VAL A 51 124.502 12.958 6.174 1.00 0.00 H new ATOM 0 HA VAL A 51 127.011 13.913 7.094 1.00 0.00 H new ATOM 0 HB VAL A 51 124.724 15.478 5.831 1.00 0.00 H new ATOM 0 HG11 VAL A 51 126.525 16.924 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 51 126.500 16.871 6.764 1.00 0.00 H new ATOM 0 HG13 VAL A 51 127.722 15.942 5.863 1.00 0.00 H new ATOM 0 HG21 VAL A 51 125.783 14.972 3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.948 13.907 4.491 1.00 0.00 H new ATOM 0 HG23 VAL A 51 125.216 13.497 4.487 1.00 0.00 H new