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 X(o=0,f=-0.33) USER MOD Single : B 23 GLN : amide:sc=-0.00361 X(o=-0.0036,f=0) USER MOD Single : B 24 GLN : amide:sc= 0 X(o=0,f=-0.013) 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 -158:sc= 1.24 USER MOD Single : B 32 HIS : no HD1:sc=-0.00259 X(o=-0.0026,f=0) USER MOD Single : B 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO B 11 13.230 1.205 2.414 1.00 0.00 N ATOM 122 CA PRO B 11 12.443 2.332 1.947 1.00 0.00 C ATOM 123 C PRO B 11 11.265 2.472 2.904 1.00 0.00 C ATOM 124 O PRO B 11 10.743 1.463 3.383 1.00 0.00 O ATOM 125 CB PRO B 11 12.008 1.976 0.523 1.00 0.00 C ATOM 126 CG PRO B 11 12.003 0.447 0.516 1.00 0.00 C ATOM 127 CD PRO B 11 13.111 0.078 1.500 1.00 0.00 C ATOM 0 HA PRO B 11 12.977 3.282 1.927 1.00 0.00 H new ATOM 0 HB2 PRO B 11 11.022 2.381 0.293 1.00 0.00 H new ATOM 0 HB3 PRO B 11 12.699 2.377 -0.219 1.00 0.00 H new ATOM 0 HG2 PRO B 11 11.039 0.048 0.831 1.00 0.00 H new ATOM 0 HG3 PRO B 11 12.203 0.050 -0.479 1.00 0.00 H new ATOM 0 HD2 PRO B 11 12.865 -0.837 2.039 1.00 0.00 H new ATOM 0 HD3 PRO B 11 14.051 -0.102 0.979 1.00 0.00 H new ATOM 135 N VAL B 12 10.772 3.691 3.099 1.00 0.00 N ATOM 136 CA VAL B 12 9.669 3.937 4.001 1.00 0.00 C ATOM 137 C VAL B 12 8.606 4.803 3.354 1.00 0.00 C ATOM 138 O VAL B 12 7.431 4.485 3.503 1.00 0.00 O ATOM 139 CB VAL B 12 10.185 4.528 5.329 1.00 0.00 C ATOM 140 CG1 VAL B 12 9.910 3.519 6.444 1.00 0.00 C ATOM 141 CG2 VAL B 12 11.675 4.910 5.389 1.00 0.00 C ATOM 0 H VAL B 12 11.128 4.527 2.636 1.00 0.00 H new ATOM 0 HA VAL B 12 9.189 2.986 4.231 1.00 0.00 H new ATOM 0 HB VAL B 12 9.648 5.470 5.439 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.268 3.919 7.393 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.838 3.333 6.510 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.428 2.585 6.225 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.908 5.312 6.375 1.00 0.00 H new ATOM 0 HG22 VAL B 12 12.285 4.026 5.205 1.00 0.00 H new ATOM 0 HG23 VAL B 12 11.888 5.663 4.630 1.00 0.00 H new ATOM 151 N GLU B 13 8.985 5.822 2.581 1.00 0.00 N ATOM 152 CA GLU B 13 8.010 6.686 1.936 1.00 0.00 C ATOM 153 C GLU B 13 7.248 5.879 0.892 1.00 0.00 C ATOM 154 O GLU B 13 6.033 5.741 0.978 1.00 0.00 O ATOM 155 CB GLU B 13 8.710 7.910 1.323 1.00 0.00 C ATOM 156 CG GLU B 13 7.719 9.012 0.930 1.00 0.00 C ATOM 157 CD GLU B 13 7.207 9.767 2.159 1.00 0.00 C ATOM 158 OE1 GLU B 13 6.442 9.173 2.955 1.00 0.00 O ATOM 159 OE2 GLU B 13 7.288 11.013 2.169 1.00 0.00 O ATOM 0 H GLU B 13 9.957 6.064 2.390 1.00 0.00 H new ATOM 0 HA GLU B 13 7.294 7.061 2.668 1.00 0.00 H new ATOM 0 HB2 GLU B 13 9.430 8.310 2.038 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.273 7.600 0.443 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.202 9.711 0.247 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.877 8.573 0.394 1.00 0.00 H new ATOM 166 N ASP B 14 7.976 5.205 0.002 1.00 0.00 N ATOM 167 CA ASP B 14 7.387 4.385 -1.053 1.00 0.00 C ATOM 168 C ASP B 14 6.625 3.203 -0.451 1.00 0.00 C ATOM 169 O ASP B 14 5.746 2.634 -1.094 1.00 0.00 O ATOM 170 CB ASP B 14 8.488 3.855 -1.984 1.00 0.00 C ATOM 171 CG ASP B 14 9.064 4.946 -2.878 1.00 0.00 C ATOM 172 OD1 ASP B 14 10.035 5.615 -2.455 1.00 0.00 O ATOM 173 OD2 ASP B 14 8.563 5.111 -4.011 1.00 0.00 O ATOM 0 H ASP B 14 8.996 5.213 -0.006 1.00 0.00 H new ATOM 0 HA ASP B 14 6.694 5.005 -1.621 1.00 0.00 H new ATOM 0 HB2 ASP B 14 9.288 3.419 -1.386 1.00 0.00 H new ATOM 0 HB3 ASP B 14 8.082 3.056 -2.605 1.00 0.00 H new ATOM 178 N LEU B 15 7.044 2.740 0.732 1.00 0.00 N ATOM 179 CA LEU B 15 6.452 1.621 1.449 1.00 0.00 C ATOM 180 C LEU B 15 5.064 2.001 1.967 1.00 0.00 C ATOM 181 O LEU B 15 4.078 1.359 1.614 1.00 0.00 O ATOM 182 CB LEU B 15 7.422 1.196 2.567 1.00 0.00 C ATOM 183 CG LEU B 15 7.060 -0.118 3.272 1.00 0.00 C ATOM 184 CD1 LEU B 15 7.212 -1.315 2.334 1.00 0.00 C ATOM 185 CD2 LEU B 15 7.987 -0.324 4.477 1.00 0.00 C ATOM 0 H LEU B 15 7.833 3.154 1.228 1.00 0.00 H new ATOM 0 HA LEU B 15 6.303 0.766 0.790 1.00 0.00 H new ATOM 0 HB2 LEU B 15 8.422 1.101 2.144 1.00 0.00 H new ATOM 0 HB3 LEU B 15 7.466 1.991 3.312 1.00 0.00 H new ATOM 0 HG LEU B 15 6.020 -0.050 3.591 1.00 0.00 H new ATOM 0 HD11 LEU B 15 6.948 -2.229 2.865 1.00 0.00 H new ATOM 0 HD12 LEU B 15 6.552 -1.191 1.475 1.00 0.00 H new ATOM 0 HD13 LEU B 15 8.245 -1.380 1.991 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.730 -1.257 4.978 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.022 -0.367 4.137 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.869 0.506 5.173 1.00 0.00 H new ATOM 197 N ILE B 16 4.955 3.058 2.772 1.00 0.00 N ATOM 198 CA ILE B 16 3.657 3.478 3.300 1.00 0.00 C ATOM 199 C ILE B 16 2.778 4.059 2.187 1.00 0.00 C ATOM 200 O ILE B 16 1.563 3.876 2.221 1.00 0.00 O ATOM 201 CB ILE B 16 3.822 4.432 4.498 1.00 0.00 C ATOM 202 CG1 ILE B 16 4.404 5.792 4.062 1.00 0.00 C ATOM 203 CG2 ILE B 16 4.646 3.727 5.597 1.00 0.00 C ATOM 204 CD1 ILE B 16 4.756 6.715 5.223 1.00 0.00 C ATOM 0 H ILE B 16 5.742 3.634 3.071 1.00 0.00 H new ATOM 0 HA ILE B 16 3.137 2.599 3.682 1.00 0.00 H new ATOM 0 HB ILE B 16 2.846 4.668 4.921 1.00 0.00 H new ATOM 0 HG12 ILE B 16 5.299 5.618 3.465 1.00 0.00 H new ATOM 0 HG13 ILE B 16 3.683 6.294 3.417 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.766 4.397 6.448 1.00 0.00 H new ATOM 0 HG22 ILE B 16 4.127 2.823 5.917 1.00 0.00 H new ATOM 0 HG23 ILE B 16 5.627 3.462 5.203 1.00 0.00 H new ATOM 0 HD11 ILE B 16 5.159 7.650 4.835 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.860 6.921 5.809 1.00 0.00 H new ATOM 0 HD13 ILE B 16 5.501 6.234 5.857 1.00 0.00 H new ATOM 216 N ARG B 17 3.364 4.661 1.143 1.00 0.00 N ATOM 217 CA ARG B 17 2.607 5.229 0.027 1.00 0.00 C ATOM 218 C ARG B 17 1.914 4.136 -0.792 1.00 0.00 C ATOM 219 O ARG B 17 0.884 4.376 -1.418 1.00 0.00 O ATOM 220 CB ARG B 17 3.564 6.109 -0.797 1.00 0.00 C ATOM 221 CG ARG B 17 2.893 6.782 -1.990 1.00 0.00 C ATOM 222 CD ARG B 17 3.885 7.585 -2.841 1.00 0.00 C ATOM 223 NE ARG B 17 3.302 7.876 -4.159 1.00 0.00 N ATOM 224 CZ ARG B 17 2.414 8.829 -4.458 1.00 0.00 C ATOM 225 NH1 ARG B 17 2.124 9.803 -3.600 1.00 0.00 N ATOM 226 NH2 ARG B 17 1.852 8.839 -5.656 1.00 0.00 N ATOM 0 H ARG B 17 4.374 4.766 1.052 1.00 0.00 H new ATOM 0 HA ARG B 17 1.794 5.857 0.391 1.00 0.00 H new ATOM 0 HB2 ARG B 17 3.990 6.875 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG B 17 4.392 5.497 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.416 6.024 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG B 17 2.104 7.445 -1.634 1.00 0.00 H new ATOM 0 HD2 ARG B 17 4.140 8.516 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG B 17 4.811 7.023 -2.961 1.00 0.00 H new ATOM 0 HE ARG B 17 3.610 7.285 -4.931 1.00 0.00 H new ATOM 0 HH11 ARG B 17 2.583 9.834 -2.690 1.00 0.00 H new ATOM 0 HH12 ARG B 17 1.442 10.519 -3.852 1.00 0.00 H new ATOM 0 HH21 ARG B 17 2.098 8.124 -6.341 1.00 0.00 H new ATOM 0 HH22 ARG B 17 1.173 9.562 -5.895 1.00 0.00 H new ATOM 240 N PHE B 18 2.458 2.928 -0.759 1.00 0.00 N ATOM 241 CA PHE B 18 1.913 1.760 -1.444 1.00 0.00 C ATOM 242 C PHE B 18 0.764 1.208 -0.594 1.00 0.00 C ATOM 243 O PHE B 18 -0.270 0.780 -1.111 1.00 0.00 O ATOM 244 CB PHE B 18 3.037 0.731 -1.635 1.00 0.00 C ATOM 245 CG PHE B 18 2.628 -0.658 -2.091 1.00 0.00 C ATOM 246 CD1 PHE B 18 1.925 -0.838 -3.298 1.00 0.00 C ATOM 247 CD2 PHE B 18 2.996 -1.786 -1.328 1.00 0.00 C ATOM 248 CE1 PHE B 18 1.592 -2.131 -3.737 1.00 0.00 C ATOM 249 CE2 PHE B 18 2.662 -3.079 -1.768 1.00 0.00 C ATOM 250 CZ PHE B 18 1.961 -3.251 -2.973 1.00 0.00 C ATOM 0 H PHE B 18 3.314 2.726 -0.242 1.00 0.00 H new ATOM 0 HA PHE B 18 1.524 2.012 -2.430 1.00 0.00 H new ATOM 0 HB2 PHE B 18 3.744 1.132 -2.362 1.00 0.00 H new ATOM 0 HB3 PHE B 18 3.572 0.634 -0.690 1.00 0.00 H new ATOM 0 HD1 PHE B 18 1.641 0.021 -3.888 1.00 0.00 H new ATOM 0 HD2 PHE B 18 3.537 -1.656 -0.402 1.00 0.00 H new ATOM 0 HE1 PHE B 18 1.052 -2.264 -4.663 1.00 0.00 H new ATOM 0 HE2 PHE B 18 2.944 -3.940 -1.180 1.00 0.00 H new ATOM 0 HZ PHE B 18 1.706 -4.244 -3.312 1.00 0.00 H new ATOM 260 N TYR B 19 0.915 1.275 0.731 1.00 0.00 N ATOM 261 CA TYR B 19 -0.069 0.809 1.690 1.00 0.00 C ATOM 262 C TYR B 19 -1.315 1.711 1.671 1.00 0.00 C ATOM 263 O TYR B 19 -2.435 1.233 1.465 1.00 0.00 O ATOM 264 CB TYR B 19 0.581 0.734 3.084 1.00 0.00 C ATOM 265 CG TYR B 19 0.161 -0.490 3.873 1.00 0.00 C ATOM 266 CD1 TYR B 19 -1.170 -0.628 4.305 1.00 0.00 C ATOM 267 CD2 TYR B 19 1.089 -1.514 4.137 1.00 0.00 C ATOM 268 CE1 TYR B 19 -1.580 -1.788 4.984 1.00 0.00 C ATOM 269 CE2 TYR B 19 0.689 -2.675 4.820 1.00 0.00 C ATOM 270 CZ TYR B 19 -0.653 -2.825 5.231 1.00 0.00 C ATOM 271 OH TYR B 19 -1.046 -3.931 5.919 1.00 0.00 O ATOM 0 H TYR B 19 1.749 1.666 1.170 1.00 0.00 H new ATOM 0 HA TYR B 19 -0.407 -0.191 1.420 1.00 0.00 H new ATOM 0 HB2 TYR B 19 1.665 0.732 2.973 1.00 0.00 H new ATOM 0 HB3 TYR B 19 0.320 1.629 3.648 1.00 0.00 H new ATOM 0 HD1 TYR B 19 -1.881 0.162 4.114 1.00 0.00 H new ATOM 0 HD2 TYR B 19 2.114 -1.407 3.813 1.00 0.00 H new ATOM 0 HE1 TYR B 19 -2.603 -1.887 5.317 1.00 0.00 H new ATOM 0 HE2 TYR B 19 1.408 -3.453 5.030 1.00 0.00 H new ATOM 0 HH TYR B 19 -0.291 -4.550 6.003 1.00 0.00 H new ATOM 281 N ASN B 20 -1.118 3.024 1.821 1.00 0.00 N ATOM 282 CA ASN B 20 -2.160 4.048 1.852 1.00 0.00 C ATOM 283 C ASN B 20 -3.003 4.088 0.578 1.00 0.00 C ATOM 284 O ASN B 20 -4.224 4.255 0.661 1.00 0.00 O ATOM 285 CB ASN B 20 -1.526 5.432 2.070 1.00 0.00 C ATOM 286 CG ASN B 20 -1.123 5.714 3.511 1.00 0.00 C ATOM 287 OD1 ASN B 20 -1.857 5.400 4.452 1.00 0.00 O ATOM 288 ND2 ASN B 20 0.015 6.353 3.709 1.00 0.00 N ATOM 0 H ASN B 20 -0.183 3.418 1.929 1.00 0.00 H new ATOM 0 HA ASN B 20 -2.823 3.787 2.677 1.00 0.00 H new ATOM 0 HB2 ASN B 20 -0.645 5.520 1.434 1.00 0.00 H new ATOM 0 HB3 ASN B 20 -2.231 6.197 1.745 1.00 0.00 H new ATOM 0 HD21 ASN B 20 0.304 6.598 4.656 1.00 0.00 H new ATOM 0 HD22 ASN B 20 0.605 6.602 2.915 1.00 0.00 H new ATOM 295 N ASP B 21 -2.397 3.822 -0.579 1.00 0.00 N ATOM 296 CA ASP B 21 -3.079 3.844 -1.875 1.00 0.00 C ATOM 297 C ASP B 21 -4.127 2.748 -2.035 1.00 0.00 C ATOM 298 O ASP B 21 -5.069 2.884 -2.819 1.00 0.00 O ATOM 299 CB ASP B 21 -2.047 3.731 -2.985 1.00 0.00 C ATOM 300 CG ASP B 21 -2.668 3.961 -4.359 1.00 0.00 C ATOM 301 OD1 ASP B 21 -3.337 5.007 -4.529 1.00 0.00 O ATOM 302 OD2 ASP B 21 -2.135 3.346 -5.311 1.00 0.00 O ATOM 0 H ASP B 21 -1.408 3.582 -0.645 1.00 0.00 H new ATOM 0 HA ASP B 21 -3.615 4.791 -1.933 1.00 0.00 H new ATOM 0 HB2 ASP B 21 -1.252 4.458 -2.818 1.00 0.00 H new ATOM 0 HB3 ASP B 21 -1.587 2.743 -2.955 1.00 0.00 H new ATOM 307 N LEU B 22 -3.998 1.664 -1.269 1.00 0.00 N ATOM 308 CA LEU B 22 -4.953 0.562 -1.303 1.00 0.00 C ATOM 309 C LEU B 22 -5.796 0.556 -0.025 1.00 0.00 C ATOM 310 O LEU B 22 -6.930 0.084 -0.052 1.00 0.00 O ATOM 311 CB LEU B 22 -4.257 -0.768 -1.621 1.00 0.00 C ATOM 312 CG LEU B 22 -5.256 -1.891 -1.959 1.00 0.00 C ATOM 313 CD1 LEU B 22 -6.027 -1.630 -3.258 1.00 0.00 C ATOM 314 CD2 LEU B 22 -4.524 -3.219 -2.125 1.00 0.00 C ATOM 0 H LEU B 22 -3.231 1.528 -0.611 1.00 0.00 H new ATOM 0 HA LEU B 22 -5.656 0.707 -2.123 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -3.577 -0.627 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -3.651 -1.070 -0.767 1.00 0.00 H new ATOM 0 HG LEU B 22 -5.961 -1.923 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -6.715 -2.454 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -6.590 -0.701 -3.167 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -5.325 -1.549 -4.088 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -5.243 -4.003 -2.364 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -3.797 -3.135 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -4.009 -3.469 -1.198 1.00 0.00 H new ATOM 326 N GLN B 23 -5.351 1.260 1.027 1.00 0.00 N ATOM 327 CA GLN B 23 -6.060 1.376 2.297 1.00 0.00 C ATOM 328 C GLN B 23 -7.437 1.984 2.049 1.00 0.00 C ATOM 329 O GLN B 23 -8.434 1.526 2.598 1.00 0.00 O ATOM 330 CB GLN B 23 -5.254 2.264 3.261 1.00 0.00 C ATOM 331 CG GLN B 23 -5.718 2.164 4.721 1.00 0.00 C ATOM 332 CD GLN B 23 -5.211 0.893 5.389 1.00 0.00 C ATOM 333 OE1 GLN B 23 -5.969 0.002 5.760 1.00 0.00 O ATOM 334 NE2 GLN B 23 -3.913 0.785 5.603 1.00 0.00 N ATOM 0 H GLN B 23 -4.469 1.773 1.012 1.00 0.00 H new ATOM 0 HA GLN B 23 -6.178 0.389 2.745 1.00 0.00 H new ATOM 0 HB2 GLN B 23 -4.201 1.987 3.203 1.00 0.00 H new ATOM 0 HB3 GLN B 23 -5.329 3.301 2.935 1.00 0.00 H new ATOM 0 HG2 GLN B 23 -5.363 3.033 5.276 1.00 0.00 H new ATOM 0 HG3 GLN B 23 -6.807 2.185 4.759 1.00 0.00 H new ATOM 0 HE21 GLN B 23 -3.282 1.525 5.295 1.00 0.00 H new ATOM 0 HE22 GLN B 23 -3.541 -0.038 6.076 1.00 0.00 H new ATOM 343 N GLN B 24 -7.497 2.982 1.169 1.00 0.00 N ATOM 344 CA GLN B 24 -8.726 3.657 0.792 1.00 0.00 C ATOM 345 C GLN B 24 -9.707 2.654 0.200 1.00 0.00 C ATOM 346 O GLN B 24 -10.862 2.607 0.601 1.00 0.00 O ATOM 347 CB GLN B 24 -8.409 4.788 -0.198 1.00 0.00 C ATOM 348 CG GLN B 24 -7.525 4.396 -1.401 1.00 0.00 C ATOM 349 CD GLN B 24 -7.064 5.604 -2.213 1.00 0.00 C ATOM 350 OE1 GLN B 24 -6.439 6.517 -1.679 1.00 0.00 O ATOM 351 NE2 GLN B 24 -7.393 5.649 -3.494 1.00 0.00 N ATOM 0 H GLN B 24 -6.673 3.347 0.692 1.00 0.00 H new ATOM 0 HA GLN B 24 -9.191 4.098 1.673 1.00 0.00 H new ATOM 0 HB2 GLN B 24 -9.349 5.189 -0.577 1.00 0.00 H new ATOM 0 HB3 GLN B 24 -7.915 5.594 0.345 1.00 0.00 H new ATOM 0 HG2 GLN B 24 -6.652 3.850 -1.043 1.00 0.00 H new ATOM 0 HG3 GLN B 24 -8.081 3.718 -2.049 1.00 0.00 H new ATOM 0 HE21 GLN B 24 -7.912 4.878 -3.915 1.00 0.00 H new ATOM 0 HE22 GLN B 24 -7.127 6.454 -4.061 1.00 0.00 H new ATOM 360 N TYR B 25 -9.235 1.790 -0.689 1.00 0.00 N ATOM 361 CA TYR B 25 -10.056 0.767 -1.333 1.00 0.00 C ATOM 362 C TYR B 25 -10.545 -0.266 -0.312 1.00 0.00 C ATOM 363 O TYR B 25 -11.425 -1.061 -0.619 1.00 0.00 O ATOM 364 CB TYR B 25 -9.255 0.120 -2.471 1.00 0.00 C ATOM 365 CG TYR B 25 -10.095 -0.487 -3.579 1.00 0.00 C ATOM 366 CD1 TYR B 25 -10.759 0.347 -4.498 1.00 0.00 C ATOM 367 CD2 TYR B 25 -10.175 -1.883 -3.726 1.00 0.00 C ATOM 368 CE1 TYR B 25 -11.515 -0.206 -5.546 1.00 0.00 C ATOM 369 CE2 TYR B 25 -10.904 -2.443 -4.788 1.00 0.00 C ATOM 370 CZ TYR B 25 -11.580 -1.607 -5.703 1.00 0.00 C ATOM 371 OH TYR B 25 -12.287 -2.139 -6.736 1.00 0.00 O ATOM 0 H TYR B 25 -8.260 1.778 -0.988 1.00 0.00 H new ATOM 0 HA TYR B 25 -10.947 1.228 -1.759 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -8.596 0.872 -2.905 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -8.618 -0.658 -2.050 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -10.687 1.420 -4.397 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -9.674 -2.528 -3.019 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -12.045 0.440 -6.230 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -10.948 -3.516 -4.905 1.00 0.00 H new ATOM 0 HH TYR B 25 -12.230 -3.117 -6.702 1.00 0.00 H new ATOM 381 N LEU B 26 -9.968 -0.300 0.891 1.00 0.00 N ATOM 382 CA LEU B 26 -10.312 -1.187 1.978 1.00 0.00 C ATOM 383 C LEU B 26 -11.046 -0.503 3.144 1.00 0.00 C ATOM 384 O LEU B 26 -11.527 -1.186 4.053 1.00 0.00 O ATOM 385 CB LEU B 26 -9.014 -1.963 2.291 1.00 0.00 C ATOM 386 CG LEU B 26 -8.855 -2.531 3.701 1.00 0.00 C ATOM 387 CD1 LEU B 26 -9.724 -3.772 3.926 1.00 0.00 C ATOM 388 CD2 LEU B 26 -7.399 -2.935 3.939 1.00 0.00 C ATOM 0 H LEU B 26 -9.205 0.332 1.135 1.00 0.00 H new ATOM 0 HA LEU B 26 -11.088 -1.904 1.710 1.00 0.00 H new ATOM 0 HB2 LEU B 26 -8.937 -2.790 1.585 1.00 0.00 H new ATOM 0 HB3 LEU B 26 -8.171 -1.300 2.098 1.00 0.00 H new ATOM 0 HG LEU B 26 -9.167 -1.748 4.392 1.00 0.00 H new ATOM 0 HD11 LEU B 26 -9.577 -4.140 4.942 1.00 0.00 H new ATOM 0 HD12 LEU B 26 -10.773 -3.513 3.782 1.00 0.00 H new ATOM 0 HD13 LEU B 26 -9.441 -4.548 3.215 1.00 0.00 H new ATOM 0 HD21 LEU B 26 -7.293 -3.339 4.946 1.00 0.00 H new ATOM 0 HD22 LEU B 26 -7.108 -3.693 3.212 1.00 0.00 H new ATOM 0 HD23 LEU B 26 -6.756 -2.061 3.829 1.00 0.00 H new ATOM 400 N ASN B 27 -11.222 0.818 3.100 1.00 0.00 N ATOM 401 CA ASN B 27 -11.905 1.617 4.127 1.00 0.00 C ATOM 402 C ASN B 27 -13.118 2.337 3.545 1.00 0.00 C ATOM 403 O ASN B 27 -14.169 2.436 4.171 1.00 0.00 O ATOM 404 CB ASN B 27 -10.917 2.656 4.685 1.00 0.00 C ATOM 405 CG ASN B 27 -11.574 3.594 5.698 1.00 0.00 C ATOM 406 OD1 ASN B 27 -12.201 3.166 6.664 1.00 0.00 O ATOM 407 ND2 ASN B 27 -11.438 4.895 5.494 1.00 0.00 N ATOM 0 H ASN B 27 -10.882 1.384 2.323 1.00 0.00 H new ATOM 0 HA ASN B 27 -12.249 0.951 4.919 1.00 0.00 H new ATOM 0 HB2 ASN B 27 -10.081 2.142 5.158 1.00 0.00 H new ATOM 0 HB3 ASN B 27 -10.507 3.242 3.863 1.00 0.00 H new ATOM 0 HD21 ASN B 27 -11.857 5.560 6.144 1.00 0.00 H new ATOM 0 HD22 ASN B 27 -10.914 5.233 4.687 1.00 0.00 H new ATOM 414 N VAL B 28 -12.989 2.797 2.306 1.00 0.00 N ATOM 415 CA VAL B 28 -14.000 3.526 1.566 1.00 0.00 C ATOM 416 C VAL B 28 -14.879 2.573 0.758 1.00 0.00 C ATOM 417 O VAL B 28 -16.069 2.871 0.617 1.00 0.00 O ATOM 418 CB VAL B 28 -13.309 4.592 0.678 1.00 0.00 C ATOM 419 CG1 VAL B 28 -14.316 5.536 0.016 1.00 0.00 C ATOM 420 CG2 VAL B 28 -12.348 5.475 1.495 1.00 0.00 C ATOM 0 H VAL B 28 -12.133 2.663 1.768 1.00 0.00 H new ATOM 0 HA VAL B 28 -14.666 4.041 2.259 1.00 0.00 H new ATOM 0 HB VAL B 28 -12.768 4.025 -0.079 1.00 0.00 H new ATOM 0 HG11 VAL B 28 -13.784 6.265 -0.596 1.00 0.00 H new ATOM 0 HG12 VAL B 28 -14.995 4.961 -0.613 1.00 0.00 H new ATOM 0 HG13 VAL B 28 -14.887 6.056 0.785 1.00 0.00 H new ATOM 0 HG21 VAL B 28 -11.882 6.210 0.839 1.00 0.00 H new ATOM 0 HG22 VAL B 28 -12.904 5.989 2.279 1.00 0.00 H new ATOM 0 HG23 VAL B 28 -11.576 4.852 1.947 1.00 0.00 H new ATOM 430 N VAL B 29 -14.371 1.429 0.264 1.00 0.00 N ATOM 431 CA VAL B 29 -15.237 0.534 -0.517 1.00 0.00 C ATOM 432 C VAL B 29 -15.965 -0.394 0.437 1.00 0.00 C ATOM 433 O VAL B 29 -17.159 -0.644 0.302 1.00 0.00 O ATOM 434 CB VAL B 29 -14.421 -0.183 -1.599 1.00 0.00 C ATOM 435 CG1 VAL B 29 -15.256 -1.212 -2.362 1.00 0.00 C ATOM 436 CG2 VAL B 29 -13.830 0.815 -2.605 1.00 0.00 C ATOM 0 H VAL B 29 -13.408 1.114 0.385 1.00 0.00 H new ATOM 0 HA VAL B 29 -16.000 1.094 -1.058 1.00 0.00 H new ATOM 0 HB VAL B 29 -13.615 -0.700 -1.078 1.00 0.00 H new ATOM 0 HG11 VAL B 29 -14.637 -1.695 -3.118 1.00 0.00 H new ATOM 0 HG12 VAL B 29 -15.632 -1.963 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL B 29 -16.096 -0.713 -2.846 1.00 0.00 H new ATOM 0 HG21 VAL B 29 -13.257 0.275 -3.359 1.00 0.00 H new ATOM 0 HG22 VAL B 29 -14.637 1.366 -3.088 1.00 0.00 H new ATOM 0 HG23 VAL B 29 -13.176 1.513 -2.083 1.00 0.00 H new ATOM 446 N THR B 30 -15.293 -0.806 1.497 1.00 0.00 N ATOM 447 CA THR B 30 -15.862 -1.660 2.516 1.00 0.00 C ATOM 448 C THR B 30 -16.991 -0.933 3.241 1.00 0.00 C ATOM 449 O THR B 30 -17.927 -1.585 3.709 1.00 0.00 O ATOM 450 CB THR B 30 -14.767 -2.062 3.473 1.00 0.00 C ATOM 451 OG1 THR B 30 -14.109 -0.881 3.871 1.00 0.00 O ATOM 452 CG2 THR B 30 -13.792 -3.043 2.808 1.00 0.00 C ATOM 0 H THR B 30 -14.321 -0.551 1.674 1.00 0.00 H new ATOM 0 HA THR B 30 -16.287 -2.556 2.063 1.00 0.00 H new ATOM 0 HB THR B 30 -15.183 -2.576 4.340 1.00 0.00 H new ATOM 0 HG1 THR B 30 -13.207 -1.099 4.186 1.00 0.00 H new ATOM 0 HG21 THR B 30 -13.012 -3.318 3.518 1.00 0.00 H new ATOM 0 HG22 THR B 30 -14.331 -3.938 2.497 1.00 0.00 H new ATOM 0 HG23 THR B 30 -13.339 -2.571 1.936 1.00 0.00 H new ATOM 460 N ARG B 31 -17.015 0.406 3.160 1.00 0.00 N ATOM 461 CA ARG B 31 -18.039 1.259 3.752 1.00 0.00 C ATOM 462 C ARG B 31 -19.407 1.015 3.127 1.00 0.00 C ATOM 463 O ARG B 31 -20.431 1.369 3.702 1.00 0.00 O ATOM 464 CB ARG B 31 -17.638 2.738 3.594 1.00 0.00 C ATOM 465 CG ARG B 31 -18.005 3.583 4.816 1.00 0.00 C ATOM 466 CD ARG B 31 -17.095 3.240 5.997 1.00 0.00 C ATOM 467 NE ARG B 31 -17.372 4.108 7.145 1.00 0.00 N ATOM 468 CZ ARG B 31 -16.814 3.977 8.350 1.00 0.00 C ATOM 469 NH1 ARG B 31 -15.994 2.967 8.609 1.00 0.00 N ATOM 470 NH2 ARG B 31 -17.078 4.864 9.301 1.00 0.00 N ATOM 0 H ARG B 31 -16.297 0.934 2.664 1.00 0.00 H new ATOM 0 HA ARG B 31 -18.114 1.011 4.811 1.00 0.00 H new ATOM 0 HB2 ARG B 31 -16.564 2.803 3.422 1.00 0.00 H new ATOM 0 HB3 ARG B 31 -18.127 3.151 2.712 1.00 0.00 H new ATOM 0 HG2 ARG B 31 -17.913 4.642 4.574 1.00 0.00 H new ATOM 0 HG3 ARG B 31 -19.046 3.407 5.088 1.00 0.00 H new ATOM 0 HD2 ARG B 31 -17.240 2.198 6.282 1.00 0.00 H new ATOM 0 HD3 ARG B 31 -16.052 3.347 5.700 1.00 0.00 H new ATOM 0 HE ARG B 31 -18.040 4.868 7.013 1.00 0.00 H new ATOM 0 HH11 ARG B 31 -15.785 2.281 7.884 1.00 0.00 H new ATOM 0 HH12 ARG B 31 -15.573 2.876 9.534 1.00 0.00 H new ATOM 0 HH21 ARG B 31 -17.707 5.644 9.110 1.00 0.00 H new ATOM 0 HH22 ARG B 31 -16.652 4.765 10.223 1.00 0.00 H new ATOM 484 N HIS B 32 -19.421 0.349 1.985 1.00 0.00 N ATOM 485 CA HIS B 32 -20.556 -0.048 1.188 1.00 0.00 C ATOM 486 C HIS B 32 -20.721 -1.557 1.392 1.00 0.00 C ATOM 487 O HIS B 32 -20.764 -2.323 0.434 1.00 0.00 O ATOM 488 CB HIS B 32 -20.272 0.371 -0.257 1.00 0.00 C ATOM 489 CG HIS B 32 -20.395 1.853 -0.471 1.00 0.00 C ATOM 490 ND1 HIS B 32 -21.456 2.504 -1.053 1.00 0.00 N ATOM 491 CD2 HIS B 32 -19.460 2.788 -0.139 1.00 0.00 C ATOM 492 CE1 HIS B 32 -21.162 3.812 -1.088 1.00 0.00 C ATOM 493 NE2 HIS B 32 -19.954 4.040 -0.528 1.00 0.00 N ATOM 0 H HIS B 32 -18.547 0.045 1.555 1.00 0.00 H new ATOM 0 HA HIS B 32 -21.496 0.427 1.469 1.00 0.00 H new ATOM 0 HB2 HIS B 32 -19.267 0.052 -0.532 1.00 0.00 H new ATOM 0 HB3 HIS B 32 -20.964 -0.146 -0.922 1.00 0.00 H new ATOM 0 HD2 HIS B 32 -18.510 2.598 0.338 1.00 0.00 H new ATOM 0 HE1 HIS B 32 -21.801 4.576 -1.505 1.00 0.00 H new ATOM 0 HE2 HIS B 32 -19.494 4.943 -0.412 1.00 0.00 H new ATOM 501 N ARG B 33 -20.700 -1.988 2.663 1.00 0.00 N ATOM 502 CA ARG B 33 -20.830 -3.372 3.136 1.00 0.00 C ATOM 503 C ARG B 33 -19.940 -4.361 2.365 1.00 0.00 C ATOM 504 O ARG B 33 -20.232 -5.557 2.309 1.00 0.00 O ATOM 505 CB ARG B 33 -22.328 -3.744 3.157 1.00 0.00 C ATOM 506 CG ARG B 33 -23.079 -2.930 4.233 1.00 0.00 C ATOM 507 CD ARG B 33 -24.606 -3.003 4.133 1.00 0.00 C ATOM 508 NE ARG B 33 -25.088 -2.411 2.876 1.00 0.00 N ATOM 509 CZ ARG B 33 -25.578 -1.182 2.667 1.00 0.00 C ATOM 510 NH1 ARG B 33 -25.815 -0.333 3.662 1.00 0.00 N ATOM 511 NH2 ARG B 33 -25.842 -0.821 1.421 1.00 0.00 N ATOM 0 H ARG B 33 -20.584 -1.334 3.437 1.00 0.00 H new ATOM 0 HA ARG B 33 -20.449 -3.445 4.155 1.00 0.00 H new ATOM 0 HB2 ARG B 33 -22.768 -3.555 2.178 1.00 0.00 H new ATOM 0 HB3 ARG B 33 -22.440 -4.810 3.356 1.00 0.00 H new ATOM 0 HG2 ARG B 33 -22.774 -3.285 5.218 1.00 0.00 H new ATOM 0 HG3 ARG B 33 -22.772 -1.887 4.161 1.00 0.00 H new ATOM 0 HD2 ARG B 33 -24.927 -4.043 4.194 1.00 0.00 H new ATOM 0 HD3 ARG B 33 -25.053 -2.481 4.979 1.00 0.00 H new ATOM 0 HE ARG B 33 -25.043 -3.016 2.056 1.00 0.00 H new ATOM 0 HH11 ARG B 33 -25.623 -0.609 4.625 1.00 0.00 H new ATOM 0 HH12 ARG B 33 -26.189 0.595 3.463 1.00 0.00 H new ATOM 0 HH21 ARG B 33 -25.671 -1.472 0.654 1.00 0.00 H new ATOM 0 HH22 ARG B 33 -26.216 0.108 1.228 1.00 0.00 H new ATOM 525 N TYR B 34 -18.808 -3.898 1.822 1.00 0.00 N ATOM 526 CA TYR B 34 -17.917 -4.758 1.059 1.00 0.00 C ATOM 527 C TYR B 34 -16.938 -5.470 1.993 1.00 0.00 C ATOM 528 O TYR B 34 -16.492 -6.566 1.683 1.00 0.00 O ATOM 529 CB TYR B 34 -17.226 -3.975 -0.070 1.00 0.00 C ATOM 530 CG TYR B 34 -17.076 -4.784 -1.341 1.00 0.00 C ATOM 531 CD1 TYR B 34 -18.126 -4.822 -2.278 1.00 0.00 C ATOM 532 CD2 TYR B 34 -15.901 -5.519 -1.580 1.00 0.00 C ATOM 533 CE1 TYR B 34 -18.010 -5.601 -3.441 1.00 0.00 C ATOM 534 CE2 TYR B 34 -15.779 -6.296 -2.744 1.00 0.00 C ATOM 535 CZ TYR B 34 -16.841 -6.356 -3.676 1.00 0.00 C ATOM 536 OH TYR B 34 -16.729 -7.089 -4.814 1.00 0.00 O ATOM 0 H TYR B 34 -18.493 -2.931 1.901 1.00 0.00 H new ATOM 0 HA TYR B 34 -18.501 -5.536 0.567 1.00 0.00 H new ATOM 0 HB2 TYR B 34 -17.800 -3.074 -0.285 1.00 0.00 H new ATOM 0 HB3 TYR B 34 -16.241 -3.653 0.268 1.00 0.00 H new ATOM 0 HD1 TYR B 34 -19.025 -4.250 -2.102 1.00 0.00 H new ATOM 0 HD2 TYR B 34 -15.091 -5.486 -0.867 1.00 0.00 H new ATOM 0 HE1 TYR B 34 -18.818 -5.622 -4.158 1.00 0.00 H new ATOM 0 HE2 TYR B 34 -14.870 -6.850 -2.928 1.00 0.00 H new ATOM 0 HH TYR B 34 -15.864 -7.549 -4.823 1.00 0.00 H new