USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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 : A 12 HIS : no HD1:sc= -0.515 X(o=-0.52,f=-0.34) USER MOD Single : A 14 HIS : no HD1:sc= -4.28! C(o=-4.3!,f=-6!) USER MOD Single : A 15 GLN : amide:sc= -0.397 X(o=-0.4,f=-0.55) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -112:sc= 1.26 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N GLY A 9 -16.227 -0.833 1.403 1.00 0.00 N ATOM 111 CA GLY A 9 -16.244 -0.105 0.099 1.00 0.00 C ATOM 112 C GLY A 9 -15.091 0.898 0.066 1.00 0.00 C ATOM 113 O GLY A 9 -14.021 0.608 -0.436 1.00 0.00 O ATOM 0 HA2 GLY A 9 -16.151 -0.811 -0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -17.195 0.412 -0.030 1.00 0.00 H new ATOM 117 N LEU A 10 -15.298 2.072 0.610 1.00 0.00 N ATOM 118 CA LEU A 10 -14.209 3.099 0.624 1.00 0.00 C ATOM 119 C LEU A 10 -13.054 2.636 1.523 1.00 0.00 C ATOM 120 O LEU A 10 -11.904 2.939 1.267 1.00 0.00 O ATOM 121 CB LEU A 10 -14.855 4.370 1.187 1.00 0.00 C ATOM 122 CG LEU A 10 -14.014 5.588 0.796 1.00 0.00 C ATOM 123 CD1 LEU A 10 -14.353 6.008 -0.637 1.00 0.00 C ATOM 124 CD2 LEU A 10 -14.319 6.746 1.750 1.00 0.00 C ATOM 0 H LEU A 10 -16.173 2.364 1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.792 3.266 -0.369 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -15.869 4.476 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -14.932 4.301 2.272 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.956 5.332 0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -13.753 6.875 -0.913 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -14.137 5.185 -1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.411 6.263 -0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -13.720 7.614 1.472 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.377 7.000 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.077 6.450 2.771 1.00 0.00 H new ATOM 136 N LEU A 11 -13.352 1.896 2.568 1.00 0.00 N ATOM 137 CA LEU A 11 -12.270 1.403 3.480 1.00 0.00 C ATOM 138 C LEU A 11 -11.255 0.569 2.688 1.00 0.00 C ATOM 139 O LEU A 11 -10.060 0.711 2.859 1.00 0.00 O ATOM 140 CB LEU A 11 -12.984 0.531 4.524 1.00 0.00 C ATOM 141 CG LEU A 11 -12.430 0.824 5.926 1.00 0.00 C ATOM 142 CD1 LEU A 11 -10.919 0.574 5.954 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.712 2.284 6.297 1.00 0.00 C ATOM 0 H LEU A 11 -14.297 1.613 2.827 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.721 2.221 3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -14.056 0.726 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.847 -0.523 4.284 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.916 0.165 6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.534 0.784 6.952 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.718 -0.466 5.699 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.429 1.226 5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.318 2.489 7.292 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.231 2.943 5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.788 2.460 6.289 1.00 0.00 H new ATOM 155 N HIS A 12 -11.729 -0.290 1.810 1.00 0.00 N ATOM 156 CA HIS A 12 -10.796 -1.127 0.989 1.00 0.00 C ATOM 157 C HIS A 12 -9.871 -0.218 0.170 1.00 0.00 C ATOM 158 O HIS A 12 -8.677 -0.442 0.093 1.00 0.00 O ATOM 159 CB HIS A 12 -11.699 -1.954 0.061 1.00 0.00 C ATOM 160 CG HIS A 12 -11.588 -3.419 0.401 1.00 0.00 C ATOM 161 ND1 HIS A 12 -12.260 -4.395 -0.320 1.00 0.00 N ATOM 162 CD2 HIS A 12 -10.889 -4.091 1.376 1.00 0.00 C ATOM 163 CE1 HIS A 12 -11.954 -5.587 0.225 1.00 0.00 C ATOM 164 NE2 HIS A 12 -11.123 -5.458 1.263 1.00 0.00 N ATOM 0 H HIS A 12 -12.721 -0.445 1.629 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.163 -1.766 1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.734 -1.627 0.161 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.413 -1.791 -0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.254 -3.628 2.117 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.334 -6.532 -0.133 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.742 -6.202 1.847 1.00 0.00 H new ATOM 172 N LEU A 13 -10.421 0.817 -0.427 1.00 0.00 N ATOM 173 CA LEU A 13 -9.586 1.765 -1.232 1.00 0.00 C ATOM 174 C LEU A 13 -8.540 2.439 -0.333 1.00 0.00 C ATOM 175 O LEU A 13 -7.411 2.648 -0.734 1.00 0.00 O ATOM 176 CB LEU A 13 -10.576 2.801 -1.779 1.00 0.00 C ATOM 177 CG LEU A 13 -9.922 3.590 -2.919 1.00 0.00 C ATOM 178 CD1 LEU A 13 -10.848 3.595 -4.138 1.00 0.00 C ATOM 179 CD2 LEU A 13 -9.674 5.032 -2.465 1.00 0.00 C ATOM 0 H LEU A 13 -11.415 1.045 -0.390 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.042 1.262 -2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.477 2.303 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.883 3.480 -0.984 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.974 3.122 -3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.381 4.156 -4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -11.027 2.570 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.796 4.062 -3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.209 5.594 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.623 5.498 -2.198 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.014 5.032 -1.598 1.00 0.00 H new ATOM 191 N HIS A 14 -8.909 2.770 0.884 1.00 0.00 N ATOM 192 CA HIS A 14 -7.939 3.419 1.823 1.00 0.00 C ATOM 193 C HIS A 14 -6.755 2.476 2.079 1.00 0.00 C ATOM 194 O HIS A 14 -5.612 2.850 1.909 1.00 0.00 O ATOM 195 CB HIS A 14 -8.741 3.676 3.112 1.00 0.00 C ATOM 196 CG HIS A 14 -7.816 3.736 4.305 1.00 0.00 C ATOM 197 ND1 HIS A 14 -7.519 2.615 5.069 1.00 0.00 N ATOM 198 CD2 HIS A 14 -7.115 4.770 4.873 1.00 0.00 C ATOM 199 CE1 HIS A 14 -6.675 3.001 6.042 1.00 0.00 C ATOM 200 NE2 HIS A 14 -6.397 4.304 5.970 1.00 0.00 N ATOM 0 H HIS A 14 -9.842 2.618 1.267 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.522 4.345 1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.293 4.612 3.024 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.477 2.885 3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.120 5.791 4.522 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.271 2.337 6.791 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.789 4.843 6.587 1.00 0.00 H new ATOM 208 N GLN A 15 -7.025 1.256 2.475 1.00 0.00 N ATOM 209 CA GLN A 15 -5.914 0.287 2.734 1.00 0.00 C ATOM 210 C GLN A 15 -5.088 0.074 1.459 1.00 0.00 C ATOM 211 O GLN A 15 -3.883 -0.070 1.510 1.00 0.00 O ATOM 212 CB GLN A 15 -6.601 -1.016 3.156 1.00 0.00 C ATOM 213 CG GLN A 15 -5.733 -1.742 4.190 1.00 0.00 C ATOM 214 CD GLN A 15 -5.606 -0.881 5.451 1.00 0.00 C ATOM 215 OE1 GLN A 15 -4.549 -0.356 5.739 1.00 0.00 O ATOM 216 NE2 GLN A 15 -6.647 -0.709 6.220 1.00 0.00 N ATOM 0 H GLN A 15 -7.964 0.890 2.630 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.228 0.647 3.501 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.583 -0.801 3.577 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.759 -1.654 2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.176 -2.706 4.439 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.746 -1.943 3.774 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.536 -1.148 5.981 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.571 -0.135 7.060 1.00 0.00 H new ATOM 225 N ASN A 16 -5.731 0.067 0.318 1.00 0.00 N ATOM 226 CA ASN A 16 -4.995 -0.123 -0.969 1.00 0.00 C ATOM 227 C ASN A 16 -3.947 0.986 -1.158 1.00 0.00 C ATOM 228 O ASN A 16 -2.892 0.758 -1.716 1.00 0.00 O ATOM 229 CB ASN A 16 -6.073 -0.038 -2.054 1.00 0.00 C ATOM 230 CG ASN A 16 -5.466 -0.385 -3.416 1.00 0.00 C ATOM 231 OD1 ASN A 16 -5.383 -1.541 -3.777 1.00 0.00 O ATOM 232 ND2 ASN A 16 -5.039 0.574 -4.191 1.00 0.00 N ATOM 0 H ASN A 16 -6.740 0.185 0.223 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.456 -1.070 -1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.889 -0.723 -1.824 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.498 0.966 -2.080 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.635 0.353 -5.101 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.109 1.545 -3.887 1.00 0.00 H new ATOM 239 N ILE A 17 -4.233 2.180 -0.700 1.00 0.00 N ATOM 240 CA ILE A 17 -3.255 3.303 -0.852 1.00 0.00 C ATOM 241 C ILE A 17 -2.386 3.428 0.409 1.00 0.00 C ATOM 242 O ILE A 17 -1.210 3.724 0.331 1.00 0.00 O ATOM 243 CB ILE A 17 -4.120 4.558 -1.050 1.00 0.00 C ATOM 244 CG1 ILE A 17 -4.817 4.489 -2.413 1.00 0.00 C ATOM 245 CG2 ILE A 17 -3.240 5.812 -0.998 1.00 0.00 C ATOM 246 CD1 ILE A 17 -6.093 5.334 -2.380 1.00 0.00 C ATOM 0 H ILE A 17 -5.102 2.426 -0.227 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.571 3.148 -1.686 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.865 4.605 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.148 4.852 -3.194 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.060 3.455 -2.657 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.860 6.698 -1.139 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.743 5.868 -0.030 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -2.491 5.764 -1.788 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.588 5.284 -3.350 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.763 4.951 -1.611 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.838 6.370 -2.156 1.00 0.00 H new ATOM 258 N VAL A 18 -2.957 3.203 1.567 1.00 0.00 N ATOM 259 CA VAL A 18 -2.166 3.308 2.838 1.00 0.00 C ATOM 260 C VAL A 18 -1.224 2.102 3.003 1.00 0.00 C ATOM 261 O VAL A 18 -0.393 2.076 3.891 1.00 0.00 O ATOM 262 CB VAL A 18 -3.218 3.341 3.952 1.00 0.00 C ATOM 263 CG1 VAL A 18 -2.536 3.335 5.323 1.00 0.00 C ATOM 264 CG2 VAL A 18 -4.062 4.613 3.816 1.00 0.00 C ATOM 0 H VAL A 18 -3.938 2.951 1.689 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.527 4.191 2.852 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.854 2.460 3.865 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.294 3.359 6.106 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.935 2.432 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.893 4.211 5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.811 4.639 4.607 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.417 5.488 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.559 4.618 2.846 1.00 0.00 H new ATOM 274 N ASP A 19 -1.339 1.113 2.154 1.00 0.00 N ATOM 275 CA ASP A 19 -0.443 -0.079 2.257 1.00 0.00 C ATOM 276 C ASP A 19 0.385 -0.254 0.970 1.00 0.00 C ATOM 277 O ASP A 19 1.065 -1.247 0.800 1.00 0.00 O ATOM 278 CB ASP A 19 -1.390 -1.268 2.454 1.00 0.00 C ATOM 279 CG ASP A 19 -0.797 -2.241 3.474 1.00 0.00 C ATOM 280 OD1 ASP A 19 -0.493 -1.809 4.576 1.00 0.00 O ATOM 281 OD2 ASP A 19 -0.658 -3.405 3.138 1.00 0.00 O ATOM 0 H ASP A 19 -2.016 1.079 1.392 1.00 0.00 H new ATOM 0 HA ASP A 19 0.272 0.018 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.363 -0.916 2.797 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.552 -1.777 1.504 1.00 0.00 H new ATOM 286 N VAL A 20 0.337 0.697 0.063 1.00 0.00 N ATOM 287 CA VAL A 20 1.127 0.564 -1.203 1.00 0.00 C ATOM 288 C VAL A 20 2.349 1.492 -1.185 1.00 0.00 C ATOM 289 O VAL A 20 3.402 1.151 -1.689 1.00 0.00 O ATOM 290 CB VAL A 20 0.159 0.939 -2.340 1.00 0.00 C ATOM 291 CG1 VAL A 20 -0.101 2.450 -2.356 1.00 0.00 C ATOM 292 CG2 VAL A 20 0.772 0.526 -3.679 1.00 0.00 C ATOM 0 H VAL A 20 -0.212 1.553 0.145 1.00 0.00 H new ATOM 0 HA VAL A 20 1.515 -0.447 -1.331 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.786 0.420 -2.178 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.787 2.692 -3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.540 2.754 -1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.840 2.980 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.090 0.789 -4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.720 1.044 -3.820 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.943 -0.551 -3.684 1.00 0.00 H new ATOM 385 N LEU A 26 10.101 -1.890 0.847 1.00 0.00 N ATOM 386 CA LEU A 26 11.217 -2.808 0.462 1.00 0.00 C ATOM 387 C LEU A 26 10.830 -3.603 -0.792 1.00 0.00 C ATOM 388 O LEU A 26 10.964 -4.813 -0.841 1.00 0.00 O ATOM 389 CB LEU A 26 11.404 -3.738 1.665 1.00 0.00 C ATOM 390 CG LEU A 26 12.462 -3.157 2.608 1.00 0.00 C ATOM 391 CD1 LEU A 26 11.818 -2.114 3.524 1.00 0.00 C ATOM 392 CD2 LEU A 26 13.058 -4.282 3.458 1.00 0.00 C ATOM 0 HA LEU A 26 12.136 -2.272 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 26 10.459 -3.859 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 26 11.709 -4.728 1.327 1.00 0.00 H new ATOM 0 HG LEU A 26 13.250 -2.685 2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 26 12.573 -1.702 4.194 1.00 0.00 H new ATOM 0 HD12 LEU A 26 11.393 -1.312 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 26 11.029 -2.583 4.111 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.811 -3.870 4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.268 -4.753 4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 26 13.519 -5.025 2.807 1.00 0.00 H new ATOM 404 N SER A 27 10.346 -2.923 -1.804 1.00 0.00 N ATOM 405 CA SER A 27 9.940 -3.618 -3.066 1.00 0.00 C ATOM 406 C SER A 27 11.093 -4.491 -3.601 1.00 0.00 C ATOM 407 O SER A 27 10.912 -5.678 -3.786 1.00 0.00 O ATOM 408 CB SER A 27 9.579 -2.497 -4.048 1.00 0.00 C ATOM 409 OG SER A 27 9.628 -2.996 -5.378 1.00 0.00 O ATOM 0 H SER A 27 10.214 -1.912 -1.810 1.00 0.00 H new ATOM 0 HA SER A 27 9.099 -4.294 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.582 -2.114 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.272 -1.664 -3.935 1.00 0.00 H new ATOM 0 HG SER A 27 9.396 -2.280 -6.005 1.00 0.00 H new ATOM 415 N PRO A 28 12.247 -3.888 -3.820 1.00 0.00 N ATOM 416 CA PRO A 28 13.416 -4.659 -4.320 1.00 0.00 C ATOM 417 C PRO A 28 14.048 -5.463 -3.172 1.00 0.00 C ATOM 418 O PRO A 28 15.208 -5.291 -2.842 1.00 0.00 O ATOM 419 CB PRO A 28 14.368 -3.579 -4.822 1.00 0.00 C ATOM 420 CG PRO A 28 14.015 -2.348 -4.047 1.00 0.00 C ATOM 421 CD PRO A 28 12.569 -2.465 -3.636 1.00 0.00 C ATOM 0 HA PRO A 28 13.160 -5.382 -5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.407 -3.863 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 28 14.249 -3.417 -5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.655 -2.251 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.169 -1.456 -4.654 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.425 -2.156 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.929 -1.831 -4.250 1.00 0.00 H new ATOM 429 N ALA A 29 13.285 -6.333 -2.562 1.00 0.00 N ATOM 430 CA ALA A 29 13.814 -7.155 -1.430 1.00 0.00 C ATOM 431 C ALA A 29 12.833 -8.286 -1.100 1.00 0.00 C ATOM 432 O ALA A 29 13.213 -9.437 -1.003 1.00 0.00 O ATOM 433 CB ALA A 29 13.930 -6.185 -0.249 1.00 0.00 C ATOM 0 H ALA A 29 12.310 -6.511 -2.801 1.00 0.00 H new ATOM 0 HA ALA A 29 14.771 -7.619 -1.669 1.00 0.00 H new ATOM 0 HB1 ALA A 29 14.313 -6.717 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.612 -5.375 -0.509 1.00 0.00 H new ATOM 0 HB3 ALA A 29 12.948 -5.772 -0.019 1.00 0.00 H new ATOM 439 N ILE A 30 11.572 -7.964 -0.931 1.00 0.00 N ATOM 440 CA ILE A 30 10.557 -9.019 -0.611 1.00 0.00 C ATOM 441 C ILE A 30 10.170 -9.787 -1.880 1.00 0.00 C ATOM 442 O ILE A 30 9.893 -10.972 -1.839 1.00 0.00 O ATOM 443 CB ILE A 30 9.344 -8.265 -0.047 1.00 0.00 C ATOM 444 CG1 ILE A 30 9.770 -7.426 1.164 1.00 0.00 C ATOM 445 CG2 ILE A 30 8.269 -9.267 0.385 1.00 0.00 C ATOM 446 CD1 ILE A 30 8.885 -6.182 1.259 1.00 0.00 C ATOM 0 H ILE A 30 11.202 -7.016 -1.001 1.00 0.00 H new ATOM 0 HA ILE A 30 10.942 -9.751 0.100 1.00 0.00 H new ATOM 0 HB ILE A 30 8.943 -7.609 -0.820 1.00 0.00 H new ATOM 0 HG12 ILE A 30 9.686 -8.016 2.077 1.00 0.00 H new ATOM 0 HG13 ILE A 30 10.816 -7.135 1.068 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.410 -8.729 0.785 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.958 -9.860 -0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.674 -9.926 1.153 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.187 -5.585 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.992 -5.589 0.351 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.844 -6.484 1.375 1.00 0.00 H new ATOM 458 N THR A 31 10.153 -9.114 -3.005 1.00 0.00 N ATOM 459 CA THR A 31 9.787 -9.789 -4.293 1.00 0.00 C ATOM 460 C THR A 31 10.781 -10.915 -4.605 1.00 0.00 C ATOM 461 O THR A 31 10.400 -11.977 -5.060 1.00 0.00 O ATOM 462 CB THR A 31 9.857 -8.693 -5.367 1.00 0.00 C ATOM 463 OG1 THR A 31 11.028 -7.901 -5.173 1.00 0.00 O ATOM 464 CG2 THR A 31 8.608 -7.810 -5.280 1.00 0.00 C ATOM 0 H THR A 31 10.377 -8.123 -3.088 1.00 0.00 H new ATOM 0 HA THR A 31 8.797 -10.243 -4.247 1.00 0.00 H new ATOM 0 HB THR A 31 9.901 -9.155 -6.353 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.769 -6.996 -4.899 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.658 -7.033 -6.042 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.719 -8.420 -5.442 1.00 0.00 H new ATOM 0 HG23 THR A 31 8.557 -7.348 -4.294 1.00 0.00 H new ATOM 472 N LYS A 32 12.049 -10.698 -4.349 1.00 0.00 N ATOM 473 CA LYS A 32 13.066 -11.763 -4.616 1.00 0.00 C ATOM 474 C LYS A 32 13.282 -12.629 -3.361 1.00 0.00 C ATOM 475 O LYS A 32 14.285 -13.308 -3.234 1.00 0.00 O ATOM 476 CB LYS A 32 14.351 -11.009 -4.981 1.00 0.00 C ATOM 477 CG LYS A 32 14.937 -11.582 -6.275 1.00 0.00 C ATOM 478 CD LYS A 32 15.760 -12.835 -5.958 1.00 0.00 C ATOM 479 CE LYS A 32 16.932 -12.945 -6.939 1.00 0.00 C ATOM 480 NZ LYS A 32 18.065 -12.231 -6.279 1.00 0.00 N ATOM 0 H LYS A 32 12.423 -9.829 -3.967 1.00 0.00 H new ATOM 0 HA LYS A 32 12.752 -12.438 -5.412 1.00 0.00 H new ATOM 0 HB2 LYS A 32 14.138 -9.947 -5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.077 -11.095 -4.172 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.135 -11.828 -6.971 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.565 -10.836 -6.763 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.133 -12.788 -4.935 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.131 -13.722 -6.027 1.00 0.00 H new ATOM 0 HE2 LYS A 32 17.184 -13.987 -7.135 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.686 -12.490 -7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 18.903 -12.266 -6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 17.800 -11.240 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.283 -12.690 -5.371 1.00 0.00 H new ATOM 494 N TYR A 33 12.348 -12.610 -2.438 1.00 0.00 N ATOM 495 CA TYR A 33 12.489 -13.428 -1.195 1.00 0.00 C ATOM 496 C TYR A 33 11.390 -14.499 -1.144 1.00 0.00 C ATOM 497 O TYR A 33 11.655 -15.655 -0.876 1.00 0.00 O ATOM 498 CB TYR A 33 12.337 -12.425 -0.045 1.00 0.00 C ATOM 499 CG TYR A 33 12.250 -13.165 1.270 1.00 0.00 C ATOM 500 CD1 TYR A 33 13.396 -13.749 1.823 1.00 0.00 C ATOM 501 CD2 TYR A 33 11.022 -13.269 1.932 1.00 0.00 C ATOM 502 CE1 TYR A 33 13.313 -14.437 3.039 1.00 0.00 C ATOM 503 CE2 TYR A 33 10.939 -13.957 3.148 1.00 0.00 C ATOM 504 CZ TYR A 33 12.084 -14.541 3.700 1.00 0.00 C ATOM 505 OH TYR A 33 12.001 -15.220 4.898 1.00 0.00 O ATOM 0 H TYR A 33 11.491 -12.060 -2.495 1.00 0.00 H new ATOM 0 HA TYR A 33 13.441 -13.956 -1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 33 13.185 -11.741 -0.032 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.442 -11.821 -0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 33 14.344 -13.669 1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.138 -12.819 1.505 1.00 0.00 H new ATOM 0 HE1 TYR A 33 14.197 -14.887 3.467 1.00 0.00 H new ATOM 0 HE2 TYR A 33 9.991 -14.037 3.660 1.00 0.00 H new ATOM 0 HH TYR A 33 11.077 -15.197 5.224 1.00 0.00 H new ATOM 515 N VAL A 34 10.160 -14.123 -1.401 1.00 0.00 N ATOM 516 CA VAL A 34 9.047 -15.123 -1.370 1.00 0.00 C ATOM 517 C VAL A 34 9.013 -15.906 -2.690 1.00 0.00 C ATOM 518 O VAL A 34 8.766 -15.350 -3.745 1.00 0.00 O ATOM 519 CB VAL A 34 7.761 -14.303 -1.193 1.00 0.00 C ATOM 520 CG1 VAL A 34 6.555 -15.244 -1.125 1.00 0.00 C ATOM 521 CG2 VAL A 34 7.838 -13.490 0.105 1.00 0.00 C ATOM 0 H VAL A 34 9.880 -13.169 -1.630 1.00 0.00 H new ATOM 0 HA VAL A 34 9.169 -15.850 -0.567 1.00 0.00 H new ATOM 0 HB VAL A 34 7.652 -13.627 -2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.644 -14.659 -0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.491 -15.821 -2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.670 -15.922 -0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.923 -12.910 0.226 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.953 -14.167 0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.693 -12.815 0.061 1.00 0.00 H new