USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 6 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -0.0254 (180deg=-0.226) USER MOD Single : A 13 LYS NZ :NH3+ -170:sc= -1.83 (180deg=-1.99) USER MOD Single : A 15 MET CE :methyl -161:sc= -0.161 (180deg=-0.605) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -158:sc= -0.141 (180deg=-0.638) USER MOD Single : A 32 GLN : amide:sc= -0.0202 K(o=-0.02,f=-1) USER MOD Single : A 33 ASN : amide:sc= -1.06 K(o=-1.1,f=-5!) USER MOD Single : A 34 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 9.275 14.724 -9.167 1.00 0.00 N ATOM 2 CA ALA A 3 10.590 14.382 -8.566 1.00 0.00 C ATOM 3 C ALA A 3 10.661 14.824 -7.108 1.00 0.00 C ATOM 4 O ALA A 3 11.744 14.918 -6.530 1.00 0.00 O ATOM 5 CB ALA A 3 11.715 15.021 -9.366 1.00 0.00 C ATOM 0 HA ALA A 3 10.704 13.298 -8.595 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.674 14.763 -8.916 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.686 14.654 -10.392 1.00 0.00 H new ATOM 0 HB3 ALA A 3 11.593 16.104 -9.364 1.00 0.00 H new ATOM 10 N LEU A 4 9.500 15.093 -6.518 1.00 0.00 N ATOM 11 CA LEU A 4 9.433 15.527 -5.127 1.00 0.00 C ATOM 12 C LEU A 4 8.950 14.394 -4.226 1.00 0.00 C ATOM 13 O LEU A 4 9.640 13.997 -3.287 1.00 0.00 O ATOM 14 CB LEU A 4 8.499 16.733 -4.987 1.00 0.00 C ATOM 15 CG LEU A 4 9.003 18.034 -5.620 1.00 0.00 C ATOM 16 CD1 LEU A 4 8.931 17.962 -7.139 1.00 0.00 C ATOM 17 CD2 LEU A 4 8.200 19.220 -5.105 1.00 0.00 C ATOM 0 H LEU A 4 8.594 15.018 -6.981 1.00 0.00 H new ATOM 0 HA LEU A 4 10.437 15.815 -4.817 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.538 16.480 -5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.320 16.911 -3.927 1.00 0.00 H new ATOM 0 HG LEU A 4 10.047 18.169 -5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.294 18.897 -7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.549 17.137 -7.494 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.898 17.800 -7.447 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.570 20.137 -5.564 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.149 19.086 -5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.305 19.288 -4.022 1.00 0.00 H new ATOM 29 N GLU A 5 7.759 13.879 -4.520 1.00 0.00 N ATOM 30 CA GLU A 5 7.177 12.794 -3.736 1.00 0.00 C ATOM 31 C GLU A 5 8.066 11.554 -3.770 1.00 0.00 C ATOM 32 O GLU A 5 8.694 11.253 -4.785 1.00 0.00 O ATOM 33 CB GLU A 5 5.782 12.451 -4.261 1.00 0.00 C ATOM 34 CG GLU A 5 5.767 12.019 -5.718 1.00 0.00 C ATOM 35 CD GLU A 5 4.382 11.629 -6.196 1.00 0.00 C ATOM 36 OE1 GLU A 5 3.636 12.523 -6.649 1.00 0.00 O ATOM 37 OE2 GLU A 5 4.043 10.429 -6.118 1.00 0.00 O ATOM 0 H GLU A 5 7.178 14.196 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 5 7.098 13.130 -2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.360 11.653 -3.650 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.135 13.320 -4.142 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.146 12.831 -6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.444 11.175 -5.850 1.00 0.00 H new ATOM 44 N ASN A 6 8.110 10.837 -2.651 1.00 0.00 N ATOM 45 CA ASN A 6 8.916 9.625 -2.544 1.00 0.00 C ATOM 46 C ASN A 6 8.085 8.472 -1.990 1.00 0.00 C ATOM 47 O ASN A 6 8.011 7.402 -2.594 1.00 0.00 O ATOM 48 CB ASN A 6 10.132 9.871 -1.649 1.00 0.00 C ATOM 49 CG ASN A 6 11.004 8.638 -1.506 1.00 0.00 C ATOM 50 OD1 ASN A 6 10.724 7.831 -0.489 1.00 0.00 O flip ATOM 51 ND2 ASN A 6 11.918 8.416 -2.299 1.00 0.00 N flip ATOM 0 H ASN A 6 7.595 11.075 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 6 9.261 9.356 -3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.725 10.686 -2.063 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.795 10.191 -0.663 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.097 9.064 -3.066 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.497 7.584 -2.190 1.00 0.00 H new ATOM 58 N VAL A 7 7.466 8.700 -0.837 1.00 0.00 N ATOM 59 CA VAL A 7 6.637 7.686 -0.200 1.00 0.00 C ATOM 60 C VAL A 7 5.227 7.692 -0.779 1.00 0.00 C ATOM 61 O VAL A 7 4.578 6.650 -0.872 1.00 0.00 O ATOM 62 CB VAL A 7 6.560 7.896 1.325 1.00 0.00 C ATOM 63 CG1 VAL A 7 7.911 7.630 1.968 1.00 0.00 C ATOM 64 CG2 VAL A 7 6.075 9.302 1.649 1.00 0.00 C ATOM 0 H VAL A 7 7.523 9.580 -0.324 1.00 0.00 H new ATOM 0 HA VAL A 7 7.105 6.722 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 7 5.841 7.186 1.735 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.838 7.783 3.045 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.213 6.602 1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.652 8.314 1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.027 9.430 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.766 10.032 1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.083 9.452 1.222 1.00 0.00 H new ATOM 74 N ASP A 8 4.762 8.875 -1.168 1.00 0.00 N ATOM 75 CA ASP A 8 3.430 9.026 -1.742 1.00 0.00 C ATOM 76 C ASP A 8 3.283 8.175 -2.995 1.00 0.00 C ATOM 77 O ASP A 8 2.235 7.576 -3.227 1.00 0.00 O ATOM 78 CB ASP A 8 3.167 10.493 -2.081 1.00 0.00 C ATOM 79 CG ASP A 8 1.782 10.718 -2.654 1.00 0.00 C ATOM 80 OD1 ASP A 8 0.840 10.933 -1.862 1.00 0.00 O ATOM 81 OD2 ASP A 8 1.639 10.681 -3.894 1.00 0.00 O ATOM 0 H ASP A 8 5.290 9.745 -1.096 1.00 0.00 H new ATOM 0 HA ASP A 8 2.701 8.690 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.287 11.097 -1.182 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.913 10.836 -2.798 1.00 0.00 H new ATOM 86 N ALA A 9 4.338 8.130 -3.804 1.00 0.00 N ATOM 87 CA ALA A 9 4.325 7.346 -5.032 1.00 0.00 C ATOM 88 C ALA A 9 3.931 5.903 -4.747 1.00 0.00 C ATOM 89 O ALA A 9 3.185 5.292 -5.511 1.00 0.00 O ATOM 90 CB ALA A 9 5.686 7.401 -5.704 1.00 0.00 C ATOM 0 H ALA A 9 5.211 8.627 -3.630 1.00 0.00 H new ATOM 0 HA ALA A 9 3.583 7.774 -5.706 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.663 6.811 -6.620 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.932 8.435 -5.944 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.441 6.996 -5.030 1.00 0.00 H new ATOM 96 N LYS A 10 4.436 5.366 -3.642 1.00 0.00 N ATOM 97 CA LYS A 10 4.125 3.998 -3.252 1.00 0.00 C ATOM 98 C LYS A 10 2.670 3.901 -2.813 1.00 0.00 C ATOM 99 O LYS A 10 1.951 2.974 -3.189 1.00 0.00 O ATOM 100 CB LYS A 10 5.048 3.538 -2.118 1.00 0.00 C ATOM 101 CG LYS A 10 6.518 3.898 -2.321 1.00 0.00 C ATOM 102 CD LYS A 10 7.007 3.588 -3.731 1.00 0.00 C ATOM 103 CE LYS A 10 6.983 2.101 -4.023 1.00 0.00 C ATOM 104 NZ LYS A 10 7.574 1.788 -5.354 1.00 0.00 N ATOM 0 H LYS A 10 5.061 5.857 -3.002 1.00 0.00 H new ATOM 0 HA LYS A 10 4.283 3.347 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.703 3.979 -1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.962 2.457 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.660 4.959 -2.116 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.125 3.350 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.382 4.110 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.022 3.966 -3.855 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.534 1.569 -3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.955 1.740 -3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.774 0.769 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.903 2.054 -6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.458 2.322 -5.475 1.00 0.00 H new ATOM 118 N ILE A 11 2.240 4.872 -2.018 1.00 0.00 N ATOM 119 CA ILE A 11 0.868 4.902 -1.542 1.00 0.00 C ATOM 120 C ILE A 11 -0.099 4.895 -2.718 1.00 0.00 C ATOM 121 O ILE A 11 -0.953 4.015 -2.824 1.00 0.00 O ATOM 122 CB ILE A 11 0.596 6.138 -0.674 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.571 6.174 0.508 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.848 6.116 -0.195 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.367 7.355 1.434 1.00 0.00 C ATOM 0 H ILE A 11 2.820 5.645 -1.692 1.00 0.00 H new ATOM 0 HA ILE A 11 0.717 4.011 -0.932 1.00 0.00 H new ATOM 0 HB ILE A 11 0.750 7.041 -1.264 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.466 5.253 1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.591 6.197 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.040 6.994 0.421 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.517 6.123 -1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.023 5.215 0.393 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.094 7.311 2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.501 8.282 0.876 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.359 7.323 1.848 1.00 0.00 H new ATOM 137 N ALA A 12 0.031 5.891 -3.589 1.00 0.00 N ATOM 138 CA ALA A 12 -0.812 5.983 -4.770 1.00 0.00 C ATOM 139 C ALA A 12 -0.709 4.696 -5.572 1.00 0.00 C ATOM 140 O ALA A 12 -1.695 4.217 -6.140 1.00 0.00 O ATOM 141 CB ALA A 12 -0.409 7.178 -5.621 1.00 0.00 C ATOM 0 H ALA A 12 0.713 6.644 -3.497 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.847 6.124 -4.458 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.051 7.231 -6.501 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.516 8.093 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.629 7.068 -5.935 1.00 0.00 H new ATOM 147 N LYS A 13 0.501 4.138 -5.607 1.00 0.00 N ATOM 148 CA LYS A 13 0.748 2.891 -6.314 1.00 0.00 C ATOM 149 C LYS A 13 -0.220 1.824 -5.819 1.00 0.00 C ATOM 150 O LYS A 13 -0.643 0.952 -6.577 1.00 0.00 O ATOM 151 CB LYS A 13 2.193 2.438 -6.106 1.00 0.00 C ATOM 152 CG LYS A 13 2.611 1.275 -6.992 1.00 0.00 C ATOM 153 CD LYS A 13 2.619 1.665 -8.459 1.00 0.00 C ATOM 154 CE LYS A 13 3.603 0.821 -9.243 1.00 0.00 C ATOM 155 NZ LYS A 13 3.306 -0.632 -9.128 1.00 0.00 N ATOM 0 H LYS A 13 1.324 4.534 -5.152 1.00 0.00 H new ATOM 0 HA LYS A 13 0.590 3.048 -7.381 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.858 3.281 -6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.327 2.153 -5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.604 0.933 -6.700 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.929 0.438 -6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.619 1.545 -8.876 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.880 2.719 -8.557 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.577 1.114 -10.292 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.614 1.014 -8.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.092 -1.180 -9.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.189 -0.884 -8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.430 -0.849 -9.645 1.00 0.00 H new ATOM 169 N LEU A 14 -0.568 1.902 -4.532 1.00 0.00 N ATOM 170 CA LEU A 14 -1.510 0.958 -3.941 1.00 0.00 C ATOM 171 C LEU A 14 -2.944 1.424 -4.170 1.00 0.00 C ATOM 172 O LEU A 14 -3.862 0.610 -4.275 1.00 0.00 O ATOM 173 CB LEU A 14 -1.251 0.785 -2.443 1.00 0.00 C ATOM 174 CG LEU A 14 -0.225 -0.291 -2.086 1.00 0.00 C ATOM 175 CD1 LEU A 14 1.187 0.212 -2.331 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.394 -0.735 -0.641 1.00 0.00 C ATOM 0 H LEU A 14 -0.212 2.606 -3.885 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.366 -0.007 -4.428 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.913 1.738 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.194 0.544 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.396 -1.153 -2.730 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.902 -0.569 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.303 0.474 -3.383 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.371 1.093 -1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.345 -1.501 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.253 0.119 0.021 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.395 -1.142 -0.500 1.00 0.00 H new ATOM 188 N MET A 15 -3.127 2.740 -4.247 1.00 0.00 N ATOM 189 CA MET A 15 -4.448 3.318 -4.473 1.00 0.00 C ATOM 190 C MET A 15 -5.019 2.838 -5.800 1.00 0.00 C ATOM 191 O MET A 15 -6.236 2.807 -5.987 1.00 0.00 O ATOM 192 CB MET A 15 -4.374 4.845 -4.456 1.00 0.00 C ATOM 193 CG MET A 15 -4.937 5.469 -3.190 1.00 0.00 C ATOM 194 SD MET A 15 -6.673 5.056 -2.925 1.00 0.00 S ATOM 195 CE MET A 15 -7.418 5.757 -4.396 1.00 0.00 C ATOM 0 H MET A 15 -2.377 3.425 -4.156 1.00 0.00 H new ATOM 0 HA MET A 15 -5.107 2.991 -3.669 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.334 5.151 -4.570 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.917 5.236 -5.316 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.353 5.133 -2.333 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.829 6.552 -3.245 1.00 0.00 H new ATOM 0 HE1 MET A 15 -8.488 5.889 -4.234 1.00 0.00 H new ATOM 0 HE2 MET A 15 -6.961 6.723 -4.610 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.259 5.085 -5.240 1.00 0.00 H new ATOM 205 N GLY A 16 -4.127 2.475 -6.720 1.00 0.00 N ATOM 206 CA GLY A 16 -4.551 1.984 -8.019 1.00 0.00 C ATOM 207 C GLY A 16 -5.661 0.960 -7.909 1.00 0.00 C ATOM 208 O GLY A 16 -6.727 1.121 -8.504 1.00 0.00 O ATOM 0 H GLY A 16 -3.116 2.513 -6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.891 2.821 -8.629 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.699 1.540 -8.533 1.00 0.00 H new ATOM 212 N GLU A 17 -5.404 -0.094 -7.145 1.00 0.00 N ATOM 213 CA GLU A 17 -6.388 -1.149 -6.936 1.00 0.00 C ATOM 214 C GLU A 17 -7.666 -0.579 -6.330 1.00 0.00 C ATOM 215 O GLU A 17 -8.772 -0.993 -6.678 1.00 0.00 O ATOM 216 CB GLU A 17 -5.819 -2.236 -6.026 1.00 0.00 C ATOM 217 CG GLU A 17 -4.779 -3.105 -6.710 1.00 0.00 C ATOM 218 CD GLU A 17 -3.899 -3.848 -5.724 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.276 -4.968 -5.319 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.835 -3.310 -5.356 1.00 0.00 O ATOM 0 H GLU A 17 -4.520 -0.241 -6.658 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.627 -1.589 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.372 -1.769 -5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.634 -2.867 -5.671 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.281 -3.824 -7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.155 -2.482 -7.350 1.00 0.00 H new ATOM 227 N GLY A 18 -7.500 0.375 -5.417 1.00 0.00 N ATOM 228 CA GLY A 18 -8.640 0.999 -4.772 1.00 0.00 C ATOM 229 C GLY A 18 -9.080 0.264 -3.521 1.00 0.00 C ATOM 230 O GLY A 18 -9.885 -0.666 -3.589 1.00 0.00 O ATOM 0 H GLY A 18 -6.592 0.727 -5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.388 2.028 -4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.472 1.041 -5.475 1.00 0.00 H new ATOM 234 N TYR A 19 -8.551 0.682 -2.376 1.00 0.00 N ATOM 235 CA TYR A 19 -8.893 0.063 -1.099 1.00 0.00 C ATOM 236 C TYR A 19 -8.760 1.067 0.037 1.00 0.00 C ATOM 237 O TYR A 19 -8.507 2.250 -0.195 1.00 0.00 O ATOM 238 CB TYR A 19 -7.990 -1.142 -0.832 1.00 0.00 C ATOM 239 CG TYR A 19 -8.744 -2.384 -0.410 1.00 0.00 C ATOM 240 CD1 TYR A 19 -9.344 -3.207 -1.353 1.00 0.00 C ATOM 241 CD2 TYR A 19 -8.856 -2.730 0.931 1.00 0.00 C ATOM 242 CE1 TYR A 19 -10.035 -4.342 -0.973 1.00 0.00 C ATOM 243 CE2 TYR A 19 -9.545 -3.864 1.319 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.133 -4.666 0.364 1.00 0.00 C ATOM 245 OH TYR A 19 -10.821 -5.795 0.748 1.00 0.00 O ATOM 0 H TYR A 19 -7.882 1.449 -2.305 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.929 -0.273 -1.151 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.418 -1.363 -1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.272 -0.882 -0.055 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -9.270 -2.956 -2.401 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.398 -2.103 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.496 -4.972 -1.719 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.622 -4.120 2.365 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.794 -5.879 1.724 1.00 0.00 H new ATOM 255 N ALA A 20 -8.935 0.593 1.268 1.00 0.00 N ATOM 256 CA ALA A 20 -8.820 1.454 2.437 1.00 0.00 C ATOM 257 C ALA A 20 -7.449 2.115 2.479 1.00 0.00 C ATOM 258 O ALA A 20 -6.450 1.513 2.087 1.00 0.00 O ATOM 259 CB ALA A 20 -9.059 0.656 3.711 1.00 0.00 C ATOM 0 H ALA A 20 -9.156 -0.380 1.479 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.579 2.233 2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.969 1.314 4.575 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.059 0.223 3.687 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.320 -0.142 3.785 1.00 0.00 H new ATOM 265 N PHE A 21 -7.403 3.353 2.957 1.00 0.00 N ATOM 266 CA PHE A 21 -6.149 4.085 3.044 1.00 0.00 C ATOM 267 C PHE A 21 -5.316 3.549 4.197 1.00 0.00 C ATOM 268 O PHE A 21 -4.093 3.444 4.103 1.00 0.00 O ATOM 269 CB PHE A 21 -6.411 5.581 3.229 1.00 0.00 C ATOM 270 CG PHE A 21 -7.101 6.221 2.056 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.385 6.580 0.926 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.465 6.464 2.086 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.015 7.170 -0.153 1.00 0.00 C ATOM 274 CE2 PHE A 21 -9.102 7.054 1.010 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.376 7.407 -0.112 1.00 0.00 C ATOM 0 H PHE A 21 -8.218 3.868 3.289 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.598 3.947 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.019 5.727 4.122 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.462 6.089 3.403 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.321 6.397 0.888 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.037 6.189 2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.444 7.446 -1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.165 7.239 1.046 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.871 7.867 -0.955 1.00 0.00 H new ATOM 285 N GLU A 22 -5.997 3.199 5.282 1.00 0.00 N ATOM 286 CA GLU A 22 -5.330 2.663 6.461 1.00 0.00 C ATOM 287 C GLU A 22 -4.653 1.336 6.135 1.00 0.00 C ATOM 288 O GLU A 22 -3.556 1.055 6.614 1.00 0.00 O ATOM 289 CB GLU A 22 -6.332 2.470 7.600 1.00 0.00 C ATOM 290 CG GLU A 22 -6.959 3.766 8.087 1.00 0.00 C ATOM 291 CD GLU A 22 -7.945 3.546 9.218 1.00 0.00 C ATOM 292 OE1 GLU A 22 -7.502 3.447 10.382 1.00 0.00 O ATOM 293 OE2 GLU A 22 -9.161 3.475 8.940 1.00 0.00 O ATOM 0 H GLU A 22 -7.010 3.277 5.369 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.570 3.377 6.777 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.122 1.797 7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.830 1.983 8.436 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.173 4.443 8.421 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.468 4.254 7.256 1.00 0.00 H new ATOM 300 N GLU A 23 -5.317 0.525 5.316 1.00 0.00 N ATOM 301 CA GLU A 23 -4.782 -0.774 4.923 1.00 0.00 C ATOM 302 C GLU A 23 -3.563 -0.617 4.021 1.00 0.00 C ATOM 303 O GLU A 23 -2.667 -1.460 4.021 1.00 0.00 O ATOM 304 CB GLU A 23 -5.857 -1.597 4.215 1.00 0.00 C ATOM 305 CG GLU A 23 -6.932 -2.105 5.159 1.00 0.00 C ATOM 306 CD GLU A 23 -7.873 -3.092 4.495 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.478 -4.263 4.322 1.00 0.00 O ATOM 308 OE2 GLU A 23 -9.005 -2.693 4.151 1.00 0.00 O ATOM 0 H GLU A 23 -6.227 0.745 4.912 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.470 -1.297 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.321 -0.988 3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.388 -2.445 3.717 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.460 -2.581 6.019 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.506 -1.260 5.538 1.00 0.00 H new ATOM 315 N VAL A 24 -3.535 0.469 3.259 1.00 0.00 N ATOM 316 CA VAL A 24 -2.429 0.742 2.348 1.00 0.00 C ATOM 317 C VAL A 24 -1.149 1.080 3.108 1.00 0.00 C ATOM 318 O VAL A 24 -0.168 0.338 3.046 1.00 0.00 O ATOM 319 CB VAL A 24 -2.773 1.905 1.393 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.540 2.373 0.631 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.871 1.492 0.424 1.00 0.00 C ATOM 0 H VAL A 24 -4.268 1.178 3.254 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.265 -0.166 1.767 1.00 0.00 H new ATOM 0 HB VAL A 24 -3.134 2.739 1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.813 3.193 -0.034 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.784 2.715 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.140 1.547 0.043 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.101 2.324 -0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.535 0.639 -0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.765 1.217 0.983 1.00 0.00 H new ATOM 331 N LYS A 25 -1.165 2.202 3.823 1.00 0.00 N ATOM 332 CA LYS A 25 0.004 2.641 4.582 1.00 0.00 C ATOM 333 C LYS A 25 0.465 1.571 5.567 1.00 0.00 C ATOM 334 O LYS A 25 1.662 1.315 5.695 1.00 0.00 O ATOM 335 CB LYS A 25 -0.291 3.943 5.333 1.00 0.00 C ATOM 336 CG LYS A 25 -0.410 5.165 4.437 1.00 0.00 C ATOM 337 CD LYS A 25 -1.721 5.178 3.669 1.00 0.00 C ATOM 338 CE LYS A 25 -2.000 6.542 3.060 1.00 0.00 C ATOM 339 NZ LYS A 25 -2.134 7.599 4.101 1.00 0.00 N ATOM 0 H LYS A 25 -1.972 2.822 3.893 1.00 0.00 H new ATOM 0 HA LYS A 25 0.806 2.817 3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.219 3.825 5.892 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.501 4.116 6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.335 6.068 5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.423 5.182 3.734 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.688 4.427 2.880 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.537 4.904 4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.193 6.806 2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.915 6.496 2.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.673 8.400 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.633 7.212 4.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.189 7.924 4.389 1.00 0.00 H new ATOM 353 N ARG A 26 -0.482 0.947 6.263 1.00 0.00 N ATOM 354 CA ARG A 26 -0.141 -0.086 7.233 1.00 0.00 C ATOM 355 C ARG A 26 0.523 -1.272 6.541 1.00 0.00 C ATOM 356 O ARG A 26 1.445 -1.877 7.083 1.00 0.00 O ATOM 357 CB ARG A 26 -1.382 -0.539 8.012 1.00 0.00 C ATOM 358 CG ARG A 26 -2.205 -1.606 7.312 1.00 0.00 C ATOM 359 CD ARG A 26 -3.509 -1.857 8.043 1.00 0.00 C ATOM 360 NE ARG A 26 -3.295 -2.284 9.423 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.273 -2.400 10.317 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.524 -2.123 9.975 1.00 0.00 N ATOM 363 NH2 ARG A 26 -4.000 -2.791 11.554 1.00 0.00 N ATOM 0 H ARG A 26 -1.480 1.137 6.174 1.00 0.00 H new ATOM 0 HA ARG A 26 0.567 0.338 7.945 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.068 -0.919 8.984 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.016 0.328 8.198 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.413 -1.296 6.288 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.633 -2.532 7.255 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.109 -0.947 8.035 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.080 -2.620 7.513 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.344 -2.505 9.717 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.738 -1.820 9.025 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.272 -2.213 10.662 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.039 -3.003 11.821 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.751 -2.879 12.238 1.00 0.00 H new ATOM 377 N ALA A 27 0.054 -1.598 5.337 1.00 0.00 N ATOM 378 CA ALA A 27 0.625 -2.705 4.578 1.00 0.00 C ATOM 379 C ALA A 27 2.032 -2.356 4.113 1.00 0.00 C ATOM 380 O ALA A 27 2.899 -3.222 4.002 1.00 0.00 O ATOM 381 CB ALA A 27 -0.256 -3.051 3.388 1.00 0.00 C ATOM 0 H ALA A 27 -0.714 -1.114 4.871 1.00 0.00 H new ATOM 0 HA ALA A 27 0.679 -3.577 5.229 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.188 -3.879 2.835 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.246 -3.339 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.342 -2.183 2.734 1.00 0.00 H new ATOM 387 N LEU A 28 2.245 -1.072 3.843 1.00 0.00 N ATOM 388 CA LEU A 28 3.540 -0.581 3.397 1.00 0.00 C ATOM 389 C LEU A 28 4.556 -0.610 4.531 1.00 0.00 C ATOM 390 O LEU A 28 5.744 -0.845 4.309 1.00 0.00 O ATOM 391 CB LEU A 28 3.402 0.851 2.872 1.00 0.00 C ATOM 392 CG LEU A 28 2.695 0.995 1.524 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.680 2.452 1.097 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.371 0.134 0.469 1.00 0.00 C ATOM 0 H LEU A 28 1.530 -0.349 3.927 1.00 0.00 H new ATOM 0 HA LEU A 28 3.893 -1.233 2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.859 1.439 3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.398 1.286 2.788 1.00 0.00 H new ATOM 0 HG LEU A 28 1.666 0.652 1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.174 2.544 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.151 3.045 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.704 2.815 1.005 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.853 0.251 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.410 0.444 0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.336 -0.911 0.775 1.00 0.00 H new ATOM 406 N GLU A 29 4.081 -0.371 5.748 1.00 0.00 N ATOM 407 CA GLU A 29 4.949 -0.357 6.919 1.00 0.00 C ATOM 408 C GLU A 29 5.309 -1.773 7.363 1.00 0.00 C ATOM 409 O GLU A 29 6.432 -2.027 7.802 1.00 0.00 O ATOM 410 CB GLU A 29 4.275 0.395 8.068 1.00 0.00 C ATOM 411 CG GLU A 29 5.168 0.576 9.284 1.00 0.00 C ATOM 412 CD GLU A 29 4.476 1.320 10.409 1.00 0.00 C ATOM 413 OE1 GLU A 29 3.814 0.661 11.238 1.00 0.00 O ATOM 414 OE2 GLU A 29 4.594 2.562 10.459 1.00 0.00 O ATOM 0 H GLU A 29 3.099 -0.184 5.949 1.00 0.00 H new ATOM 0 HA GLU A 29 5.871 0.156 6.644 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.957 1.375 7.712 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.375 -0.144 8.365 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.489 -0.402 9.643 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.067 1.119 8.993 1.00 0.00 H new ATOM 421 N ILE A 30 4.351 -2.689 7.250 1.00 0.00 N ATOM 422 CA ILE A 30 4.568 -4.079 7.642 1.00 0.00 C ATOM 423 C ILE A 30 5.769 -4.678 6.917 1.00 0.00 C ATOM 424 O ILE A 30 6.763 -5.045 7.543 1.00 0.00 O ATOM 425 CB ILE A 30 3.321 -4.943 7.363 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.200 -4.585 8.343 1.00 0.00 C ATOM 427 CG2 ILE A 30 3.662 -6.424 7.461 1.00 0.00 C ATOM 428 CD1 ILE A 30 0.872 -5.230 8.007 1.00 0.00 C ATOM 0 H ILE A 30 3.417 -2.494 6.890 1.00 0.00 H new ATOM 0 HA ILE A 30 4.765 -4.078 8.714 1.00 0.00 H new ATOM 0 HB ILE A 30 2.977 -4.738 6.349 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.497 -4.886 9.348 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.075 -3.502 8.359 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.769 -7.017 7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.432 -6.669 6.730 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.029 -6.647 8.463 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.126 -4.932 8.743 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.552 -4.909 7.016 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.981 -6.314 8.020 1.00 0.00 H new ATOM 440 N ALA A 31 5.669 -4.777 5.595 1.00 0.00 N ATOM 441 CA ALA A 31 6.747 -5.335 4.789 1.00 0.00 C ATOM 442 C ALA A 31 7.835 -4.299 4.528 1.00 0.00 C ATOM 443 O ALA A 31 8.314 -4.161 3.402 1.00 0.00 O ATOM 444 CB ALA A 31 6.202 -5.870 3.474 1.00 0.00 C ATOM 0 H ALA A 31 4.853 -4.478 5.061 1.00 0.00 H new ATOM 0 HA ALA A 31 7.193 -6.158 5.348 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.019 -6.284 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.468 -6.651 3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.727 -5.060 2.920 1.00 0.00 H new ATOM 450 N GLN A 32 8.223 -3.578 5.579 1.00 0.00 N ATOM 451 CA GLN A 32 9.250 -2.551 5.485 1.00 0.00 C ATOM 452 C GLN A 32 8.804 -1.403 4.577 1.00 0.00 C ATOM 453 O GLN A 32 8.414 -0.339 5.060 1.00 0.00 O ATOM 454 CB GLN A 32 10.566 -3.155 4.995 1.00 0.00 C ATOM 455 CG GLN A 32 11.654 -2.126 4.801 1.00 0.00 C ATOM 456 CD GLN A 32 12.867 -2.679 4.080 1.00 0.00 C ATOM 457 OE1 GLN A 32 12.752 -3.582 3.251 1.00 0.00 O ATOM 458 NE2 GLN A 32 14.039 -2.141 4.393 1.00 0.00 N ATOM 0 H GLN A 32 7.834 -3.691 6.515 1.00 0.00 H new ATOM 0 HA GLN A 32 9.410 -2.140 6.482 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.905 -3.903 5.712 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.392 -3.673 4.052 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.254 -1.284 4.236 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.960 -1.740 5.774 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.089 -1.394 5.086 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.890 -2.474 3.941 1.00 0.00 H new ATOM 467 N ASN A 33 8.863 -1.616 3.265 1.00 0.00 N ATOM 468 CA ASN A 33 8.460 -0.593 2.306 1.00 0.00 C ATOM 469 C ASN A 33 8.187 -1.213 0.940 1.00 0.00 C ATOM 470 O ASN A 33 8.091 -0.508 -0.065 1.00 0.00 O ATOM 471 CB ASN A 33 9.545 0.479 2.184 1.00 0.00 C ATOM 472 CG ASN A 33 10.789 -0.032 1.483 1.00 0.00 C ATOM 473 OD1 ASN A 33 11.708 -0.547 2.119 1.00 0.00 O ATOM 474 ND2 ASN A 33 10.824 0.109 0.163 1.00 0.00 N ATOM 0 H ASN A 33 9.186 -2.487 2.843 1.00 0.00 H new ATOM 0 HA ASN A 33 7.542 -0.130 2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 33 9.148 1.333 1.636 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.813 0.835 3.179 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.635 -0.216 -0.363 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.040 0.542 -0.325 1.00 0.00 H new ATOM 481 N ASN A 34 8.059 -2.536 0.913 1.00 0.00 N ATOM 482 CA ASN A 34 7.799 -3.255 -0.329 1.00 0.00 C ATOM 483 C ASN A 34 6.334 -3.140 -0.735 1.00 0.00 C ATOM 484 O ASN A 34 5.449 -3.682 -0.073 1.00 0.00 O ATOM 485 CB ASN A 34 8.183 -4.726 -0.179 1.00 0.00 C ATOM 486 CG ASN A 34 9.651 -4.911 0.154 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.495 -4.099 -0.230 1.00 0.00 O ATOM 488 ND2 ASN A 34 9.966 -5.983 0.872 1.00 0.00 N ATOM 0 H ASN A 34 8.131 -3.132 1.738 1.00 0.00 H new ATOM 0 HA ASN A 34 8.408 -2.803 -1.112 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.576 -5.179 0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.954 -5.254 -1.105 1.00 0.00 H new ATOM 0 HD21 ASN A 34 10.938 -6.159 1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.236 -6.630 1.170 1.00 0.00 H new ATOM 495 N VAL A 35 6.090 -2.428 -1.831 1.00 0.00 N ATOM 496 CA VAL A 35 4.733 -2.237 -2.335 1.00 0.00 C ATOM 497 C VAL A 35 4.172 -3.533 -2.920 1.00 0.00 C ATOM 498 O VAL A 35 2.975 -3.794 -2.825 1.00 0.00 O ATOM 499 CB VAL A 35 4.674 -1.114 -3.400 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.974 -1.046 -4.180 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.494 -1.305 -4.346 1.00 0.00 C ATOM 0 H VAL A 35 6.814 -1.974 -2.388 1.00 0.00 H new ATOM 0 HA VAL A 35 4.119 -1.940 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 35 4.532 -0.169 -2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.911 -0.251 -4.923 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.798 -0.840 -3.497 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.148 -1.998 -4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.482 -0.500 -5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.590 -2.262 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.565 -1.290 -3.776 1.00 0.00 H new ATOM 511 N GLU A 36 5.044 -4.339 -3.518 1.00 0.00 N ATOM 512 CA GLU A 36 4.628 -5.604 -4.119 1.00 0.00 C ATOM 513 C GLU A 36 3.897 -6.480 -3.107 1.00 0.00 C ATOM 514 O GLU A 36 2.735 -6.832 -3.306 1.00 0.00 O ATOM 515 CB GLU A 36 5.838 -6.349 -4.678 1.00 0.00 C ATOM 516 CG GLU A 36 6.589 -5.574 -5.749 1.00 0.00 C ATOM 517 CD GLU A 36 7.795 -6.328 -6.275 1.00 0.00 C ATOM 518 OE1 GLU A 36 7.631 -7.115 -7.232 1.00 0.00 O ATOM 519 OE2 GLU A 36 8.902 -6.130 -5.733 1.00 0.00 O ATOM 0 H GLU A 36 6.041 -4.140 -3.600 1.00 0.00 H new ATOM 0 HA GLU A 36 3.941 -5.378 -4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.522 -6.579 -3.861 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.508 -7.301 -5.094 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.913 -5.355 -6.575 1.00 0.00 H new ATOM 0 HG3 GLU A 36 6.913 -4.617 -5.340 1.00 0.00 H new ATOM 526 N VAL A 37 4.586 -6.835 -2.026 1.00 0.00 N ATOM 527 CA VAL A 37 3.989 -7.663 -0.985 1.00 0.00 C ATOM 528 C VAL A 37 2.739 -6.998 -0.424 1.00 0.00 C ATOM 529 O VAL A 37 1.691 -7.632 -0.280 1.00 0.00 O ATOM 530 CB VAL A 37 4.980 -7.929 0.165 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.347 -8.812 1.227 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.259 -8.557 -0.369 1.00 0.00 C ATOM 0 H VAL A 37 5.553 -6.563 -1.849 1.00 0.00 H new ATOM 0 HA VAL A 37 3.724 -8.616 -1.444 1.00 0.00 H new ATOM 0 HB VAL A 37 5.234 -6.975 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.064 -8.987 2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.463 -8.318 1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.059 -9.765 0.783 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.948 -8.738 0.456 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.023 -9.502 -0.859 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.724 -7.882 -1.087 1.00 0.00 H new ATOM 542 N ALA A 38 2.859 -5.710 -0.113 1.00 0.00 N ATOM 543 CA ALA A 38 1.743 -4.949 0.422 1.00 0.00 C ATOM 544 C ALA A 38 0.555 -5.013 -0.528 1.00 0.00 C ATOM 545 O ALA A 38 -0.596 -4.968 -0.099 1.00 0.00 O ATOM 546 CB ALA A 38 2.162 -3.507 0.658 1.00 0.00 C ATOM 0 H ALA A 38 3.720 -5.175 -0.224 1.00 0.00 H new ATOM 0 HA ALA A 38 1.443 -5.385 1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.319 -2.944 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.988 -3.480 1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.480 -3.062 -0.285 1.00 0.00 H new ATOM 552 N ARG A 39 0.850 -5.126 -1.821 1.00 0.00 N ATOM 553 CA ARG A 39 -0.189 -5.208 -2.842 1.00 0.00 C ATOM 554 C ARG A 39 -0.850 -6.581 -2.822 1.00 0.00 C ATOM 555 O ARG A 39 -2.049 -6.706 -3.072 1.00 0.00 O ATOM 556 CB ARG A 39 0.392 -4.923 -4.229 1.00 0.00 C ATOM 557 CG ARG A 39 0.494 -3.442 -4.553 1.00 0.00 C ATOM 558 CD ARG A 39 1.086 -3.220 -5.930 1.00 0.00 C ATOM 559 NE ARG A 39 0.231 -3.751 -6.989 1.00 0.00 N ATOM 560 CZ ARG A 39 0.285 -3.348 -8.254 1.00 0.00 C ATOM 561 NH1 ARG A 39 1.144 -2.404 -8.617 1.00 0.00 N ATOM 562 NH2 ARG A 39 -0.522 -3.885 -9.158 1.00 0.00 N ATOM 0 H ARG A 39 1.802 -5.163 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.943 -4.453 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.384 -5.370 -4.297 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.230 -5.409 -4.981 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.495 -2.987 -4.502 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.112 -2.945 -3.805 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.240 -2.153 -6.090 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.066 -3.695 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.446 -4.473 -6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.765 -1.986 -7.924 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.183 -2.097 -9.589 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.186 -4.609 -8.883 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.479 -3.574 -10.129 1.00 0.00 H new ATOM 576 N SER A 40 -0.059 -7.610 -2.527 1.00 0.00 N ATOM 577 CA SER A 40 -0.574 -8.972 -2.463 1.00 0.00 C ATOM 578 C SER A 40 -1.672 -9.068 -1.413 1.00 0.00 C ATOM 579 O SER A 40 -2.730 -9.651 -1.655 1.00 0.00 O ATOM 580 CB SER A 40 0.551 -9.957 -2.139 1.00 0.00 C ATOM 581 OG SER A 40 1.570 -9.909 -3.121 1.00 0.00 O ATOM 0 H SER A 40 0.938 -7.525 -2.329 1.00 0.00 H new ATOM 0 HA SER A 40 -0.991 -9.230 -3.436 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.973 -9.723 -1.161 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.147 -10.968 -2.079 1.00 0.00 H new ATOM 0 HG SER A 40 2.278 -10.546 -2.890 1.00 0.00 H new ATOM 587 N ILE A 41 -1.412 -8.491 -0.244 1.00 0.00 N ATOM 588 CA ILE A 41 -2.383 -8.496 0.843 1.00 0.00 C ATOM 589 C ILE A 41 -3.472 -7.455 0.585 1.00 0.00 C ATOM 590 O ILE A 41 -4.619 -7.622 1.003 1.00 0.00 O ATOM 591 CB ILE A 41 -1.709 -8.217 2.206 1.00 0.00 C ATOM 592 CG1 ILE A 41 -0.812 -9.391 2.611 1.00 0.00 C ATOM 593 CG2 ILE A 41 -2.752 -7.953 3.285 1.00 0.00 C ATOM 594 CD1 ILE A 41 0.505 -9.439 1.868 1.00 0.00 C ATOM 0 H ILE A 41 -0.537 -8.014 -0.026 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.830 -9.489 0.881 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.092 -7.325 2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.613 -9.331 3.681 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.350 -10.323 2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.253 -7.760 4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -3.352 -7.086 3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.399 -8.824 3.386 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.084 -10.297 2.209 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.316 -9.531 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.065 -8.524 2.060 1.00 0.00 H new ATOM 606 N LEU A 42 -3.100 -6.386 -0.113 1.00 0.00 N ATOM 607 CA LEU A 42 -4.032 -5.312 -0.441 1.00 0.00 C ATOM 608 C LEU A 42 -5.249 -5.864 -1.179 1.00 0.00 C ATOM 609 O LEU A 42 -6.381 -5.444 -0.932 1.00 0.00 O ATOM 610 CB LEU A 42 -3.321 -4.254 -1.298 1.00 0.00 C ATOM 611 CG LEU A 42 -3.963 -2.860 -1.331 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.220 -2.860 -2.186 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.276 -2.372 0.077 1.00 0.00 C ATOM 0 H LEU A 42 -2.154 -6.240 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.377 -4.849 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.298 -4.151 -0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.260 -4.627 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.245 -2.173 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.655 -1.861 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -4.967 -3.152 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.940 -3.567 -1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.730 -1.382 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -4.968 -3.065 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.355 -2.319 0.657 1.00 0.00 H new ATOM 625 N ARG A 43 -5.009 -6.813 -2.079 1.00 0.00 N ATOM 626 CA ARG A 43 -6.085 -7.423 -2.853 1.00 0.00 C ATOM 627 C ARG A 43 -6.973 -8.287 -1.963 1.00 0.00 C ATOM 628 O ARG A 43 -8.132 -7.954 -1.714 1.00 0.00 O ATOM 629 CB ARG A 43 -5.503 -8.269 -3.988 1.00 0.00 C ATOM 630 CG ARG A 43 -6.551 -8.900 -4.892 1.00 0.00 C ATOM 631 CD ARG A 43 -7.345 -7.854 -5.650 1.00 0.00 C ATOM 632 NE ARG A 43 -8.310 -7.163 -4.800 1.00 0.00 N ATOM 633 CZ ARG A 43 -8.781 -5.947 -5.057 1.00 0.00 C ATOM 634 NH1 ARG A 43 -8.363 -5.281 -6.126 1.00 0.00 N ATOM 635 NH2 ARG A 43 -9.669 -5.394 -4.243 1.00 0.00 N ATOM 0 H ARG A 43 -4.079 -7.176 -2.290 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.695 -6.625 -3.277 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.846 -7.644 -4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.886 -9.058 -3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.064 -9.570 -5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.229 -9.508 -4.293 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -6.660 -7.125 -6.084 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.870 -8.330 -6.478 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.641 -7.640 -3.962 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.678 -5.702 -6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.727 -4.348 -6.320 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.991 -5.902 -3.419 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.030 -4.461 -4.441 1.00 0.00 H new ATOM 649 N GLU A 44 -6.418 -9.397 -1.484 1.00 0.00 N ATOM 650 CA GLU A 44 -7.154 -10.309 -0.617 1.00 0.00 C ATOM 651 C GLU A 44 -6.385 -10.558 0.677 1.00 0.00 C ATOM 652 O GLU A 44 -6.672 -9.950 1.709 1.00 0.00 O ATOM 653 CB GLU A 44 -7.414 -11.633 -1.339 1.00 0.00 C ATOM 654 CG GLU A 44 -8.243 -12.617 -0.529 1.00 0.00 C ATOM 655 CD GLU A 44 -8.519 -13.904 -1.282 1.00 0.00 C ATOM 656 OE1 GLU A 44 -9.544 -13.968 -1.992 1.00 0.00 O ATOM 657 OE2 GLU A 44 -7.709 -14.848 -1.162 1.00 0.00 O ATOM 0 H GLU A 44 -5.460 -9.686 -1.683 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.111 -9.850 -0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.925 -11.429 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.459 -12.095 -1.588 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.721 -12.848 0.400 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -9.189 -12.150 -0.255 1.00 0.00 H new ATOM 664 N PHE A 45 -5.403 -11.454 0.610 1.00 0.00 N ATOM 665 CA PHE A 45 -4.585 -11.788 1.769 1.00 0.00 C ATOM 666 C PHE A 45 -3.450 -12.729 1.373 1.00 0.00 C ATOM 667 O PHE A 45 -2.297 -12.313 1.267 1.00 0.00 O ATOM 668 CB PHE A 45 -5.441 -12.431 2.863 1.00 0.00 C ATOM 669 CG PHE A 45 -4.676 -12.759 4.113 1.00 0.00 C ATOM 670 CD1 PHE A 45 -4.360 -11.767 5.028 1.00 0.00 C ATOM 671 CD2 PHE A 45 -4.270 -14.059 4.372 1.00 0.00 C ATOM 672 CE1 PHE A 45 -3.654 -12.066 6.178 1.00 0.00 C ATOM 673 CE2 PHE A 45 -3.566 -14.363 5.520 1.00 0.00 C ATOM 674 CZ PHE A 45 -3.257 -13.366 6.425 1.00 0.00 C ATOM 0 H PHE A 45 -5.155 -11.962 -0.239 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.154 -10.865 2.158 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -6.260 -11.757 3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.889 -13.344 2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.669 -10.749 4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -4.507 -14.843 3.668 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.413 -11.284 6.883 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.257 -15.380 5.711 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.706 -13.602 7.324 1.00 0.00 H new ATOM 684 N ALA A 46 -3.791 -13.998 1.151 1.00 0.00 N ATOM 685 CA ALA A 46 -2.808 -15.005 0.765 1.00 0.00 C ATOM 686 C ALA A 46 -1.655 -15.064 1.763 1.00 0.00 C ATOM 687 O ALA A 46 -0.637 -14.377 1.535 1.00 0.00 O ATOM 688 CB ALA A 46 -2.284 -14.726 -0.637 1.00 0.00 C ATOM 689 OXT ALA A 46 -1.782 -15.797 2.767 1.00 0.00 O ATOM 0 H ALA A 46 -4.744 -14.352 1.233 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.304 -15.976 0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.552 -15.486 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.112 -14.748 -1.346 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.813 -13.743 -0.660 1.00 0.00 H new TER 695 ALA A 46