USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 Single : B 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 20 ASN : amide:sc= 0.997 K(o=1,f=0) USER MOD Single : B 23 GLN : amide:sc= -0.0496 X(o=-0.05,f=-0.05) USER MOD Single : B 24 GLN : amide:sc= -0.172 X(o=-0.17,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 THR OG1 : rot -121:sc= 0.206 USER MOD Single : B 32 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.04) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.481 3.511 0.967 1.00 0.00 N ATOM 122 CA PRO B 11 12.430 4.466 0.611 1.00 0.00 C ATOM 123 C PRO B 11 11.175 4.236 1.480 1.00 0.00 C ATOM 124 O PRO B 11 10.056 4.158 0.968 1.00 0.00 O ATOM 125 CB PRO B 11 12.179 4.208 -0.879 1.00 0.00 C ATOM 126 CG PRO B 11 12.412 2.704 -1.001 1.00 0.00 C ATOM 127 CD PRO B 11 13.602 2.494 -0.071 1.00 0.00 C ATOM 0 HA PRO B 11 12.707 5.505 0.789 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.167 4.487 -1.174 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.863 4.776 -1.510 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.541 2.129 -0.686 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.637 2.407 -2.025 1.00 0.00 H new ATOM 0 HD2 PRO B 11 13.590 1.493 0.360 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.543 2.597 -0.611 1.00 0.00 H new ATOM 135 N VAL B 12 11.338 4.049 2.795 1.00 0.00 N ATOM 136 CA VAL B 12 10.292 3.791 3.755 1.00 0.00 C ATOM 137 C VAL B 12 9.135 4.780 3.637 1.00 0.00 C ATOM 138 O VAL B 12 7.984 4.371 3.787 1.00 0.00 O ATOM 139 CB VAL B 12 10.894 3.841 5.176 1.00 0.00 C ATOM 140 CG1 VAL B 12 11.301 2.447 5.651 1.00 0.00 C ATOM 141 CG2 VAL B 12 12.034 4.846 5.415 1.00 0.00 C ATOM 0 H VAL B 12 12.261 4.078 3.228 1.00 0.00 H new ATOM 0 HA VAL B 12 9.881 2.802 3.550 1.00 0.00 H new ATOM 0 HB VAL B 12 10.073 4.228 5.780 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.722 2.513 6.654 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.426 1.798 5.666 1.00 0.00 H new ATOM 0 HG13 VAL B 12 12.047 2.034 4.971 1.00 0.00 H new ATOM 0 HG21 VAL B 12 12.366 4.780 6.451 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.867 4.615 4.751 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.677 5.856 5.212 1.00 0.00 H new ATOM 151 N GLU B 13 9.444 6.054 3.388 1.00 0.00 N ATOM 152 CA GLU B 13 8.481 7.133 3.265 1.00 0.00 C ATOM 153 C GLU B 13 7.491 6.931 2.128 1.00 0.00 C ATOM 154 O GLU B 13 6.303 7.192 2.319 1.00 0.00 O ATOM 155 CB GLU B 13 9.233 8.450 3.028 1.00 0.00 C ATOM 156 CG GLU B 13 9.577 9.213 4.307 1.00 0.00 C ATOM 157 CD GLU B 13 10.673 8.557 5.134 1.00 0.00 C ATOM 158 OE1 GLU B 13 11.851 8.583 4.702 1.00 0.00 O ATOM 159 OE2 GLU B 13 10.409 8.316 6.333 1.00 0.00 O ATOM 0 H GLU B 13 10.407 6.366 3.263 1.00 0.00 H new ATOM 0 HA GLU B 13 7.910 7.154 4.193 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.155 8.237 2.486 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.627 9.091 2.387 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.888 10.224 4.044 1.00 0.00 H new ATOM 0 HG3 GLU B 13 8.679 9.305 4.918 1.00 0.00 H new ATOM 166 N ASP B 14 7.972 6.627 0.924 1.00 0.00 N ATOM 167 CA ASP B 14 7.071 6.431 -0.206 1.00 0.00 C ATOM 168 C ASP B 14 6.430 5.052 -0.122 1.00 0.00 C ATOM 169 O ASP B 14 5.245 4.904 -0.400 1.00 0.00 O ATOM 170 CB ASP B 14 7.805 6.607 -1.533 1.00 0.00 C ATOM 171 CG ASP B 14 6.815 6.679 -2.697 1.00 0.00 C ATOM 172 OD1 ASP B 14 5.918 7.549 -2.649 1.00 0.00 O ATOM 173 OD2 ASP B 14 7.195 6.203 -3.794 1.00 0.00 O ATOM 0 H ASP B 14 8.963 6.513 0.709 1.00 0.00 H new ATOM 0 HA ASP B 14 6.288 7.188 -0.161 1.00 0.00 H new ATOM 0 HB2 ASP B 14 8.405 7.516 -1.504 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.493 5.776 -1.686 1.00 0.00 H new ATOM 178 N LEU B 15 7.159 4.062 0.404 1.00 0.00 N ATOM 179 CA LEU B 15 6.676 2.699 0.556 1.00 0.00 C ATOM 180 C LEU B 15 5.430 2.659 1.445 1.00 0.00 C ATOM 181 O LEU B 15 4.481 1.947 1.110 1.00 0.00 O ATOM 182 CB LEU B 15 7.816 1.813 1.073 1.00 0.00 C ATOM 183 CG LEU B 15 7.423 0.341 1.292 1.00 0.00 C ATOM 184 CD1 LEU B 15 6.962 -0.351 0.002 1.00 0.00 C ATOM 185 CD2 LEU B 15 8.638 -0.410 1.846 1.00 0.00 C ATOM 0 H LEU B 15 8.113 4.194 0.739 1.00 0.00 H new ATOM 0 HA LEU B 15 6.365 2.303 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.643 1.855 0.364 1.00 0.00 H new ATOM 0 HB3 LEU B 15 8.182 2.223 2.014 1.00 0.00 H new ATOM 0 HG LEU B 15 6.585 0.324 1.988 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.698 -1.386 0.219 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.092 0.169 -0.399 1.00 0.00 H new ATOM 0 HD13 LEU B 15 7.768 -0.328 -0.731 1.00 0.00 H new ATOM 0 HD21 LEU B 15 8.377 -1.456 2.007 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.461 -0.347 1.134 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.942 0.038 2.792 1.00 0.00 H new ATOM 197 N ILE B 16 5.394 3.406 2.561 1.00 0.00 N ATOM 198 CA ILE B 16 4.192 3.386 3.398 1.00 0.00 C ATOM 199 C ILE B 16 3.011 3.987 2.632 1.00 0.00 C ATOM 200 O ILE B 16 1.913 3.433 2.712 1.00 0.00 O ATOM 201 CB ILE B 16 4.366 4.085 4.769 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.857 5.545 4.661 1.00 0.00 C ATOM 203 CG2 ILE B 16 5.266 3.257 5.699 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.959 6.289 5.992 1.00 0.00 C ATOM 0 H ILE B 16 6.150 4.006 2.891 1.00 0.00 H new ATOM 0 HA ILE B 16 3.995 2.338 3.626 1.00 0.00 H new ATOM 0 HB ILE B 16 3.370 4.141 5.209 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.837 5.549 4.183 1.00 0.00 H new ATOM 0 HG13 ILE B 16 4.180 6.093 4.006 1.00 0.00 H new ATOM 0 HG21 ILE B 16 5.372 3.770 6.655 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.818 2.277 5.861 1.00 0.00 H new ATOM 0 HG23 ILE B 16 6.248 3.136 5.242 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.312 7.305 5.815 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.978 6.323 6.466 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.660 5.770 6.646 1.00 0.00 H new ATOM 216 N ARG B 17 3.215 5.052 1.846 1.00 0.00 N ATOM 217 CA ARG B 17 2.128 5.687 1.098 1.00 0.00 C ATOM 218 C ARG B 17 1.669 4.867 -0.089 1.00 0.00 C ATOM 219 O ARG B 17 0.489 4.872 -0.429 1.00 0.00 O ATOM 220 CB ARG B 17 2.577 7.053 0.578 1.00 0.00 C ATOM 221 CG ARG B 17 2.957 8.050 1.676 1.00 0.00 C ATOM 222 CD ARG B 17 3.508 9.278 0.961 1.00 0.00 C ATOM 223 NE ARG B 17 3.870 10.367 1.870 1.00 0.00 N ATOM 224 CZ ARG B 17 4.670 11.382 1.540 1.00 0.00 C ATOM 225 NH1 ARG B 17 5.108 11.523 0.286 1.00 0.00 N ATOM 226 NH2 ARG B 17 4.992 12.262 2.475 1.00 0.00 N ATOM 0 H ARG B 17 4.126 5.491 1.713 1.00 0.00 H new ATOM 0 HA ARG B 17 1.295 5.780 1.795 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.433 6.914 -0.083 1.00 0.00 H new ATOM 0 HB3 ARG B 17 1.776 7.481 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.090 8.309 2.284 1.00 0.00 H new ATOM 0 HG3 ARG B 17 3.702 7.624 2.348 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.386 8.989 0.384 1.00 0.00 H new ATOM 0 HD3 ARG B 17 2.765 9.640 0.251 1.00 0.00 H new ATOM 0 HE ARG B 17 3.486 10.348 2.815 1.00 0.00 H new ATOM 0 HH11 ARG B 17 4.831 10.851 -0.430 1.00 0.00 H new ATOM 0 HH12 ARG B 17 5.719 12.303 0.044 1.00 0.00 H new ATOM 0 HH21 ARG B 17 4.630 12.155 3.423 1.00 0.00 H new ATOM 0 HH22 ARG B 17 5.602 13.047 2.248 1.00 0.00 H new ATOM 240 N PHE B 18 2.569 4.053 -0.607 1.00 0.00 N ATOM 241 CA PHE B 18 2.332 3.172 -1.731 1.00 0.00 C ATOM 242 C PHE B 18 1.376 2.076 -1.265 1.00 0.00 C ATOM 243 O PHE B 18 0.421 1.743 -1.965 1.00 0.00 O ATOM 244 CB PHE B 18 3.680 2.629 -2.221 1.00 0.00 C ATOM 245 CG PHE B 18 3.600 1.727 -3.431 1.00 0.00 C ATOM 246 CD1 PHE B 18 3.212 2.264 -4.671 1.00 0.00 C ATOM 247 CD2 PHE B 18 3.934 0.362 -3.326 1.00 0.00 C ATOM 248 CE1 PHE B 18 3.124 1.431 -5.796 1.00 0.00 C ATOM 249 CE2 PHE B 18 3.862 -0.467 -4.460 1.00 0.00 C ATOM 250 CZ PHE B 18 3.446 0.070 -5.690 1.00 0.00 C ATOM 0 H PHE B 18 3.519 3.986 -0.242 1.00 0.00 H new ATOM 0 HA PHE B 18 1.871 3.685 -2.575 1.00 0.00 H new ATOM 0 HB2 PHE B 18 4.331 3.471 -2.456 1.00 0.00 H new ATOM 0 HB3 PHE B 18 4.152 2.079 -1.406 1.00 0.00 H new ATOM 0 HD1 PHE B 18 2.982 3.316 -4.757 1.00 0.00 H new ATOM 0 HD2 PHE B 18 4.245 -0.047 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE B 18 2.808 1.838 -6.745 1.00 0.00 H new ATOM 0 HE2 PHE B 18 4.125 -1.512 -4.386 1.00 0.00 H new ATOM 0 HZ PHE B 18 3.374 -0.568 -6.558 1.00 0.00 H new ATOM 260 N TYR B 19 1.587 1.555 -0.052 1.00 0.00 N ATOM 261 CA TYR B 19 0.736 0.515 0.508 1.00 0.00 C ATOM 262 C TYR B 19 -0.572 1.115 1.021 1.00 0.00 C ATOM 263 O TYR B 19 -1.644 0.546 0.811 1.00 0.00 O ATOM 264 CB TYR B 19 1.461 -0.198 1.650 1.00 0.00 C ATOM 265 CG TYR B 19 0.888 -1.581 1.909 1.00 0.00 C ATOM 266 CD1 TYR B 19 1.287 -2.669 1.110 1.00 0.00 C ATOM 267 CD2 TYR B 19 -0.104 -1.770 2.889 1.00 0.00 C ATOM 268 CE1 TYR B 19 0.687 -3.931 1.274 1.00 0.00 C ATOM 269 CE2 TYR B 19 -0.694 -3.034 3.070 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.315 -4.121 2.251 1.00 0.00 C ATOM 271 OH TYR B 19 -0.901 -5.343 2.397 1.00 0.00 O ATOM 0 H TYR B 19 2.349 1.844 0.561 1.00 0.00 H new ATOM 0 HA TYR B 19 0.508 -0.206 -0.277 1.00 0.00 H new ATOM 0 HB2 TYR B 19 2.521 -0.283 1.410 1.00 0.00 H new ATOM 0 HB3 TYR B 19 1.387 0.401 2.557 1.00 0.00 H new ATOM 0 HD1 TYR B 19 2.059 -2.534 0.366 1.00 0.00 H new ATOM 0 HD2 TYR B 19 -0.414 -0.940 3.506 1.00 0.00 H new ATOM 0 HE1 TYR B 19 0.994 -4.758 0.650 1.00 0.00 H new ATOM 0 HE2 TYR B 19 -1.440 -3.174 3.838 1.00 0.00 H new ATOM 0 HH TYR B 19 -1.568 -5.302 3.114 1.00 0.00 H new ATOM 281 N ASN B 20 -0.492 2.269 1.695 1.00 0.00 N ATOM 282 CA ASN B 20 -1.651 2.962 2.251 1.00 0.00 C ATOM 283 C ASN B 20 -2.633 3.370 1.162 1.00 0.00 C ATOM 284 O ASN B 20 -3.825 3.487 1.445 1.00 0.00 O ATOM 285 CB ASN B 20 -1.260 4.174 3.098 1.00 0.00 C ATOM 286 CG ASN B 20 -1.071 3.785 4.553 1.00 0.00 C ATOM 287 OD1 ASN B 20 -2.027 3.767 5.322 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.142 3.413 4.930 1.00 0.00 N ATOM 0 H ASN B 20 0.391 2.749 1.869 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.143 2.248 2.912 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.338 4.609 2.712 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.031 4.940 3.020 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.305 3.099 5.887 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.914 3.441 4.264 1.00 0.00 H new ATOM 295 N ASP B 21 -2.183 3.562 -0.080 1.00 0.00 N ATOM 296 CA ASP B 21 -3.094 3.928 -1.156 1.00 0.00 C ATOM 297 C ASP B 21 -4.039 2.767 -1.452 1.00 0.00 C ATOM 298 O ASP B 21 -5.232 2.974 -1.667 1.00 0.00 O ATOM 299 CB ASP B 21 -2.350 4.334 -2.422 1.00 0.00 C ATOM 300 CG ASP B 21 -3.343 5.034 -3.339 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.723 6.174 -2.981 1.00 0.00 O ATOM 302 OD2 ASP B 21 -3.533 4.568 -4.483 1.00 0.00 O ATOM 0 H ASP B 21 -1.206 3.471 -0.359 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.668 4.793 -0.824 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.519 4.997 -2.181 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.927 3.458 -2.914 1.00 0.00 H new ATOM 307 N LEU B 22 -3.549 1.529 -1.341 1.00 0.00 N ATOM 308 CA LEU B 22 -4.336 0.318 -1.569 1.00 0.00 C ATOM 309 C LEU B 22 -5.404 0.191 -0.474 1.00 0.00 C ATOM 310 O LEU B 22 -6.472 -0.381 -0.700 1.00 0.00 O ATOM 311 CB LEU B 22 -3.428 -0.930 -1.588 1.00 0.00 C ATOM 312 CG LEU B 22 -2.214 -0.841 -2.540 1.00 0.00 C ATOM 313 CD1 LEU B 22 -1.302 -2.063 -2.393 1.00 0.00 C ATOM 314 CD2 LEU B 22 -2.653 -0.712 -4.002 1.00 0.00 C ATOM 0 H LEU B 22 -2.580 1.339 -1.086 1.00 0.00 H new ATOM 0 HA LEU B 22 -4.824 0.390 -2.541 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.065 -1.112 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -4.030 -1.794 -1.871 1.00 0.00 H new ATOM 0 HG LEU B 22 -1.660 0.055 -2.259 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -0.457 -1.971 -3.076 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -0.936 -2.122 -1.368 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -1.863 -2.967 -2.630 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -1.773 -0.652 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.247 -1.582 -4.282 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -3.252 0.190 -4.124 1.00 0.00 H new ATOM 326 N GLN B 23 -5.141 0.757 0.712 1.00 0.00 N ATOM 327 CA GLN B 23 -6.051 0.735 1.854 1.00 0.00 C ATOM 328 C GLN B 23 -7.247 1.673 1.645 1.00 0.00 C ATOM 329 O GLN B 23 -8.200 1.618 2.423 1.00 0.00 O ATOM 330 CB GLN B 23 -5.318 1.088 3.163 1.00 0.00 C ATOM 331 CG GLN B 23 -4.043 0.268 3.410 1.00 0.00 C ATOM 332 CD GLN B 23 -4.299 -1.229 3.344 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.058 -1.763 4.151 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.736 -1.907 2.360 1.00 0.00 N ATOM 0 H GLN B 23 -4.270 1.252 0.903 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.431 -0.283 1.936 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -5.059 2.147 3.147 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -6.000 0.939 4.000 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -3.290 0.539 2.670 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -3.634 0.522 4.388 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.111 -1.434 1.707 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.926 -2.903 2.253 1.00 0.00 H new ATOM 343 N GLN B 24 -7.208 2.561 0.648 1.00 0.00 N ATOM 344 CA GLN B 24 -8.291 3.487 0.319 1.00 0.00 C ATOM 345 C GLN B 24 -9.511 2.625 -0.044 1.00 0.00 C ATOM 346 O GLN B 24 -10.575 2.759 0.565 1.00 0.00 O ATOM 347 CB GLN B 24 -7.777 4.372 -0.827 1.00 0.00 C ATOM 348 CG GLN B 24 -8.580 5.630 -1.158 1.00 0.00 C ATOM 349 CD GLN B 24 -8.011 6.358 -2.385 1.00 0.00 C ATOM 350 OE1 GLN B 24 -8.759 6.817 -3.241 1.00 0.00 O ATOM 351 NE2 GLN B 24 -6.699 6.462 -2.548 1.00 0.00 N ATOM 0 H GLN B 24 -6.401 2.657 0.032 1.00 0.00 H new ATOM 0 HA GLN B 24 -8.593 4.149 1.130 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -6.758 4.676 -0.587 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.723 3.760 -1.727 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -9.620 5.360 -1.344 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.574 6.302 -0.300 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -6.066 6.084 -1.843 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -6.323 6.920 -3.378 1.00 0.00 H new ATOM 360 N TYR B 25 -9.295 1.608 -0.885 1.00 0.00 N ATOM 361 CA TYR B 25 -10.302 0.649 -1.328 1.00 0.00 C ATOM 362 C TYR B 25 -10.705 -0.292 -0.188 1.00 0.00 C ATOM 363 O TYR B 25 -11.605 -1.089 -0.361 1.00 0.00 O ATOM 364 CB TYR B 25 -9.750 -0.118 -2.536 1.00 0.00 C ATOM 365 CG TYR B 25 -10.794 -0.915 -3.295 1.00 0.00 C ATOM 366 CD1 TYR B 25 -11.607 -0.268 -4.244 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.992 -2.281 -3.016 1.00 0.00 C ATOM 368 CE1 TYR B 25 -12.644 -0.968 -4.883 1.00 0.00 C ATOM 369 CE2 TYR B 25 -12.024 -2.990 -3.654 1.00 0.00 C ATOM 370 CZ TYR B 25 -12.868 -2.328 -4.574 1.00 0.00 C ATOM 371 OH TYR B 25 -13.920 -2.995 -5.120 1.00 0.00 O ATOM 0 H TYR B 25 -8.376 1.427 -1.289 1.00 0.00 H new ATOM 0 HA TYR B 25 -11.208 1.176 -1.627 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -9.282 0.591 -3.219 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.968 -0.796 -2.195 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -11.433 0.771 -4.482 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -10.349 -2.785 -2.310 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -13.268 -0.468 -5.609 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -12.172 -4.039 -3.442 1.00 0.00 H new ATOM 0 HH TYR B 25 -13.922 -3.921 -4.799 1.00 0.00 H new ATOM 381 N LEU B 26 -10.104 -0.232 1.001 1.00 0.00 N ATOM 382 CA LEU B 26 -10.466 -1.079 2.125 1.00 0.00 C ATOM 383 C LEU B 26 -11.249 -0.301 3.177 1.00 0.00 C ATOM 384 O LEU B 26 -11.628 -0.831 4.223 1.00 0.00 O ATOM 385 CB LEU B 26 -9.163 -1.644 2.701 1.00 0.00 C ATOM 386 CG LEU B 26 -8.968 -3.108 2.325 1.00 0.00 C ATOM 387 CD1 LEU B 26 -7.521 -3.533 2.586 1.00 0.00 C ATOM 388 CD2 LEU B 26 -9.927 -4.020 3.097 1.00 0.00 C ATOM 0 H LEU B 26 -9.344 0.416 1.207 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.120 -1.888 1.799 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.319 -1.059 2.335 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -9.172 -1.545 3.786 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.189 -3.209 1.262 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -7.395 -4.581 2.313 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -6.848 -2.919 1.988 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -7.288 -3.403 3.643 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -9.759 -5.056 2.803 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -9.749 -3.913 4.167 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -10.956 -3.741 2.871 1.00 0.00 H new ATOM 400 N ASN B 27 -11.386 0.995 2.937 1.00 0.00 N ATOM 401 CA ASN B 27 -12.082 1.960 3.763 1.00 0.00 C ATOM 402 C ASN B 27 -13.338 2.441 3.052 1.00 0.00 C ATOM 403 O ASN B 27 -14.389 2.567 3.673 1.00 0.00 O ATOM 404 CB ASN B 27 -11.126 3.124 4.017 1.00 0.00 C ATOM 405 CG ASN B 27 -11.813 4.237 4.783 1.00 0.00 C ATOM 406 OD1 ASN B 27 -11.994 4.144 5.992 1.00 0.00 O ATOM 407 ND2 ASN B 27 -12.144 5.327 4.111 1.00 0.00 N ATOM 0 H ASN B 27 -10.986 1.425 2.103 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.387 1.513 4.709 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.261 2.772 4.579 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.755 3.508 3.067 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -12.562 6.119 4.599 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -11.981 5.375 3.105 1.00 0.00 H new ATOM 414 N VAL B 28 -13.239 2.690 1.747 1.00 0.00 N ATOM 415 CA VAL B 28 -14.355 3.150 0.938 1.00 0.00 C ATOM 416 C VAL B 28 -15.289 1.989 0.605 1.00 0.00 C ATOM 417 O VAL B 28 -16.505 2.166 0.663 1.00 0.00 O ATOM 418 CB VAL B 28 -13.802 3.823 -0.338 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.890 4.150 -1.367 1.00 0.00 C ATOM 420 CG2 VAL B 28 -13.082 5.127 0.033 1.00 0.00 C ATOM 0 H VAL B 28 -12.372 2.576 1.222 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.942 3.882 1.494 1.00 0.00 H new ATOM 0 HB VAL B 28 -13.117 3.106 -0.791 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -14.436 4.621 -2.239 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -15.392 3.231 -1.670 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -15.617 4.831 -0.924 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -12.694 5.598 -0.870 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -13.783 5.803 0.522 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -12.257 4.907 0.711 1.00 0.00 H new ATOM 430 N VAL B 29 -14.766 0.800 0.285 1.00 0.00 N ATOM 431 CA VAL B 29 -15.603 -0.340 -0.083 1.00 0.00 C ATOM 432 C VAL B 29 -16.503 -0.768 1.067 1.00 0.00 C ATOM 433 O VAL B 29 -17.728 -0.786 0.943 1.00 0.00 O ATOM 434 CB VAL B 29 -14.699 -1.426 -0.704 1.00 0.00 C ATOM 435 CG1 VAL B 29 -14.335 -2.615 0.194 1.00 0.00 C ATOM 436 CG2 VAL B 29 -15.277 -1.904 -2.042 1.00 0.00 C ATOM 0 H VAL B 29 -13.765 0.605 0.274 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.327 -0.079 -0.855 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.745 -0.922 -0.856 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -13.698 -3.306 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -13.803 -2.256 1.075 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -15.245 -3.129 0.504 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -14.627 -2.670 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -16.271 -2.320 -1.881 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -15.344 -1.062 -2.731 1.00 0.00 H new ATOM 446 N THR B 30 -15.910 -0.885 2.246 1.00 0.00 N ATOM 447 CA THR B 30 -16.593 -1.267 3.460 1.00 0.00 C ATOM 448 C THR B 30 -17.672 -0.244 3.831 1.00 0.00 C ATOM 449 O THR B 30 -18.748 -0.638 4.286 1.00 0.00 O ATOM 450 CB THR B 30 -15.555 -1.411 4.572 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.687 -0.296 4.603 1.00 0.00 O ATOM 452 CG2 THR B 30 -14.703 -2.675 4.445 1.00 0.00 C ATOM 0 H THR B 30 -14.914 -0.711 2.382 1.00 0.00 H new ATOM 0 HA THR B 30 -17.102 -2.219 3.313 1.00 0.00 H new ATOM 0 HB THR B 30 -16.131 -1.477 5.495 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.763 -0.597 4.474 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.987 -2.715 5.266 1.00 0.00 H new ATOM 0 HG22 THR B 30 -15.347 -3.553 4.482 1.00 0.00 H new ATOM 0 HG23 THR B 30 -14.167 -2.658 3.496 1.00 0.00 H new ATOM 460 N ARG B 31 -17.477 1.032 3.464 1.00 0.00 N ATOM 461 CA ARG B 31 -18.421 2.114 3.753 1.00 0.00 C ATOM 462 C ARG B 31 -19.767 1.956 3.061 1.00 0.00 C ATOM 463 O ARG B 31 -20.735 2.623 3.415 1.00 0.00 O ATOM 464 CB ARG B 31 -17.787 3.470 3.412 1.00 0.00 C ATOM 465 CG ARG B 31 -18.215 4.551 4.406 1.00 0.00 C ATOM 466 CD ARG B 31 -17.395 5.819 4.172 1.00 0.00 C ATOM 467 NE ARG B 31 -17.523 6.746 5.300 1.00 0.00 N ATOM 468 CZ ARG B 31 -18.464 7.670 5.501 1.00 0.00 C ATOM 469 NH1 ARG B 31 -19.478 7.830 4.661 1.00 0.00 N ATOM 470 NH2 ARG B 31 -18.354 8.461 6.557 1.00 0.00 N ATOM 0 H ARG B 31 -16.650 1.341 2.953 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.632 2.064 4.821 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.701 3.377 3.418 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.076 3.766 2.404 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -19.277 4.766 4.289 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -18.072 4.197 5.427 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -16.347 5.557 4.030 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -17.728 6.307 3.256 1.00 0.00 H new ATOM 0 HE ARG B 31 -16.804 6.676 6.020 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -19.554 7.238 3.834 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -20.182 8.545 4.842 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -17.564 8.355 7.193 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -19.060 9.176 6.734 1.00 0.00 H new ATOM 484 N HIS B 32 -19.840 1.082 2.067 1.00 0.00 N ATOM 485 CA HIS B 32 -21.042 0.758 1.319 1.00 0.00 C ATOM 486 C HIS B 32 -21.642 -0.499 1.963 1.00 0.00 C ATOM 487 O HIS B 32 -22.124 -1.407 1.289 1.00 0.00 O ATOM 488 CB HIS B 32 -20.713 0.654 -0.180 1.00 0.00 C ATOM 489 CG HIS B 32 -20.914 1.955 -0.925 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.143 2.083 -2.278 1.00 0.00 N ATOM 491 CD2 HIS B 32 -20.865 3.219 -0.396 1.00 0.00 C ATOM 492 CE1 HIS B 32 -21.202 3.392 -2.564 1.00 0.00 C ATOM 493 NE2 HIS B 32 -21.051 4.127 -1.445 1.00 0.00 N ATOM 0 H HIS B 32 -19.026 0.557 1.747 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.804 1.536 1.366 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.678 0.332 -0.297 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -21.339 -0.116 -0.630 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -20.711 3.469 0.643 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -21.350 3.800 -3.553 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -21.069 5.144 -1.376 1.00 0.00 H new ATOM 501 N ARG B 33 -21.613 -0.552 3.301 1.00 0.00 N ATOM 502 CA ARG B 33 -22.113 -1.644 4.127 1.00 0.00 C ATOM 503 C ARG B 33 -21.591 -2.983 3.620 1.00 0.00 C ATOM 504 O ARG B 33 -22.375 -3.912 3.396 1.00 0.00 O ATOM 505 CB ARG B 33 -23.645 -1.526 4.247 1.00 0.00 C ATOM 506 CG ARG B 33 -23.980 -0.332 5.146 1.00 0.00 C ATOM 507 CD ARG B 33 -25.482 -0.101 5.315 1.00 0.00 C ATOM 508 NE ARG B 33 -25.714 0.960 6.309 1.00 0.00 N ATOM 509 CZ ARG B 33 -25.744 0.793 7.638 1.00 0.00 C ATOM 510 NH1 ARG B 33 -25.729 -0.427 8.175 1.00 0.00 N ATOM 511 NH2 ARG B 33 -25.762 1.859 8.428 1.00 0.00 N ATOM 0 H ARG B 33 -21.219 0.206 3.858 1.00 0.00 H new ATOM 0 HA ARG B 33 -21.731 -1.578 5.146 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -24.091 -1.393 3.262 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -24.062 -2.442 4.665 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -23.531 -0.488 6.127 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -23.527 0.567 4.728 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -25.926 0.179 4.360 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.968 -1.023 5.634 1.00 0.00 H new ATOM 0 HE ARG B 33 -25.865 1.905 5.955 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -25.694 -1.249 7.572 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -25.752 -0.538 9.189 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -25.753 2.795 8.022 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -25.785 1.743 9.441 1.00 0.00 H new ATOM 525 N TYR B 34 -20.264 -3.075 3.464 1.00 0.00 N ATOM 526 CA TYR B 34 -19.537 -4.251 2.985 1.00 0.00 C ATOM 527 C TYR B 34 -19.945 -4.666 1.558 1.00 0.00 C ATOM 528 O TYR B 34 -19.338 -5.543 0.950 1.00 0.00 O ATOM 529 CB TYR B 34 -19.635 -5.374 4.040 1.00 0.00 C ATOM 530 CG TYR B 34 -18.986 -6.687 3.656 1.00 0.00 C ATOM 531 CD1 TYR B 34 -17.587 -6.789 3.551 1.00 0.00 C ATOM 532 CD2 TYR B 34 -19.792 -7.796 3.343 1.00 0.00 C ATOM 533 CE1 TYR B 34 -16.998 -7.982 3.095 1.00 0.00 C ATOM 534 CE2 TYR B 34 -19.210 -8.995 2.907 1.00 0.00 C ATOM 535 CZ TYR B 34 -17.808 -9.091 2.765 1.00 0.00 C ATOM 536 OH TYR B 34 -17.252 -10.241 2.287 1.00 0.00 O ATOM 0 H TYR B 34 -19.643 -2.295 3.679 1.00 0.00 H new ATOM 0 HA TYR B 34 -18.481 -4.004 2.877 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -19.180 -5.020 4.965 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -20.688 -5.558 4.253 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -16.964 -5.949 3.821 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -20.865 -7.724 3.439 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -15.925 -8.050 2.997 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -19.835 -9.846 2.679 1.00 0.00 H new ATOM 0 HH TYR B 34 -17.958 -10.899 2.114 1.00 0.00 H new