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=-0.00198 F(o=-1.1,f=-0.002) USER MOD Single : A 10 LYS NZ :NH3+ -151:sc= -0.446 (180deg=-1.94) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 158:sc= -0.249 (180deg=-0.862) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.163 (180deg=-0.654) USER MOD Single : A 32 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.6!) USER MOD Single : A 33 ASN : amide:sc= -0.925 X(o=-0.93,f=-1.1) USER MOD Single : A 34 ASN :FLIP amide:sc=-0.00804 F(o=-1.2,f=-0.008) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 15.043 11.517 -3.847 1.00 0.00 N ATOM 2 CA ALA A 3 14.671 12.825 -4.444 1.00 0.00 C ATOM 3 C ALA A 3 13.788 12.633 -5.673 1.00 0.00 C ATOM 4 O ALA A 3 13.190 13.586 -6.174 1.00 0.00 O ATOM 5 CB ALA A 3 15.921 13.611 -4.812 1.00 0.00 C ATOM 0 HA ALA A 3 14.104 13.388 -3.702 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.634 14.568 -5.249 1.00 0.00 H new ATOM 0 HB2 ALA A 3 16.518 13.785 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.508 13.044 -5.535 1.00 0.00 H new ATOM 10 N LEU A 4 13.711 11.397 -6.154 1.00 0.00 N ATOM 11 CA LEU A 4 12.902 11.079 -7.325 1.00 0.00 C ATOM 12 C LEU A 4 11.515 10.599 -6.912 1.00 0.00 C ATOM 13 O LEU A 4 10.505 11.208 -7.267 1.00 0.00 O ATOM 14 CB LEU A 4 13.589 10.009 -8.183 1.00 0.00 C ATOM 15 CG LEU A 4 14.869 10.454 -8.905 1.00 0.00 C ATOM 16 CD1 LEU A 4 14.605 11.676 -9.772 1.00 0.00 C ATOM 17 CD2 LEU A 4 15.984 10.735 -7.909 1.00 0.00 C ATOM 0 H LEU A 4 14.200 10.598 -5.750 1.00 0.00 H new ATOM 0 HA LEU A 4 12.796 11.989 -7.915 1.00 0.00 H new ATOM 0 HB2 LEU A 4 13.831 9.159 -7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.877 9.656 -8.929 1.00 0.00 H new ATOM 0 HG LEU A 4 15.189 9.638 -9.553 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.526 11.972 -10.273 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.847 11.436 -10.518 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.252 12.496 -9.147 1.00 0.00 H new ATOM 0 HD21 LEU A 4 16.880 11.048 -8.445 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.673 11.527 -7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.199 9.831 -7.339 1.00 0.00 H new ATOM 29 N GLU A 5 11.473 9.502 -6.161 1.00 0.00 N ATOM 30 CA GLU A 5 10.209 8.938 -5.697 1.00 0.00 C ATOM 31 C GLU A 5 10.124 8.967 -4.175 1.00 0.00 C ATOM 32 O GLU A 5 11.093 8.655 -3.482 1.00 0.00 O ATOM 33 CB GLU A 5 10.052 7.503 -6.203 1.00 0.00 C ATOM 34 CG GLU A 5 11.164 6.571 -5.750 1.00 0.00 C ATOM 35 CD GLU A 5 10.988 5.157 -6.269 1.00 0.00 C ATOM 36 OE1 GLU A 5 10.318 4.353 -5.587 1.00 0.00 O ATOM 37 OE2 GLU A 5 11.519 4.853 -7.357 1.00 0.00 O ATOM 0 H GLU A 5 12.300 8.986 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 5 9.399 9.548 -6.097 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.096 7.108 -5.859 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.019 7.513 -7.292 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.122 6.962 -6.091 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.196 6.553 -4.661 1.00 0.00 H new ATOM 44 N ASN A 6 8.957 9.345 -3.660 1.00 0.00 N ATOM 45 CA ASN A 6 8.742 9.414 -2.220 1.00 0.00 C ATOM 46 C ASN A 6 7.785 8.318 -1.759 1.00 0.00 C ATOM 47 O ASN A 6 7.359 7.482 -2.555 1.00 0.00 O ATOM 48 CB ASN A 6 8.190 10.789 -1.831 1.00 0.00 C ATOM 49 CG ASN A 6 9.162 11.913 -2.137 1.00 0.00 C ATOM 50 OD1 ASN A 6 10.455 11.630 -2.019 1.00 0.00 O flip ATOM 51 ND2 ASN A 6 8.756 13.025 -2.474 1.00 0.00 N flip ATOM 0 H ASN A 6 8.146 9.608 -4.220 1.00 0.00 H new ATOM 0 HA ASN A 6 9.702 9.263 -1.726 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.256 10.966 -2.364 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.956 10.795 -0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.754 13.200 -2.552 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.421 13.772 -2.675 1.00 0.00 H new ATOM 58 N VAL A 7 7.454 8.324 -0.472 1.00 0.00 N ATOM 59 CA VAL A 7 6.549 7.325 0.087 1.00 0.00 C ATOM 60 C VAL A 7 5.167 7.414 -0.555 1.00 0.00 C ATOM 61 O VAL A 7 4.505 6.399 -0.771 1.00 0.00 O ATOM 62 CB VAL A 7 6.409 7.483 1.613 1.00 0.00 C ATOM 63 CG1 VAL A 7 7.716 7.129 2.307 1.00 0.00 C ATOM 64 CG2 VAL A 7 5.975 8.897 1.970 1.00 0.00 C ATOM 0 H VAL A 7 7.798 9.008 0.203 1.00 0.00 H new ATOM 0 HA VAL A 7 6.983 6.349 -0.129 1.00 0.00 H new ATOM 0 HB VAL A 7 5.639 6.794 1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.599 7.246 3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.980 6.096 2.081 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.507 7.791 1.954 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.882 8.987 3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.719 9.608 1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.013 9.111 1.504 1.00 0.00 H new ATOM 74 N ASP A 8 4.741 8.638 -0.860 1.00 0.00 N ATOM 75 CA ASP A 8 3.438 8.869 -1.476 1.00 0.00 C ATOM 76 C ASP A 8 3.293 8.071 -2.765 1.00 0.00 C ATOM 77 O ASP A 8 2.236 7.508 -3.040 1.00 0.00 O ATOM 78 CB ASP A 8 3.250 10.356 -1.768 1.00 0.00 C ATOM 79 CG ASP A 8 3.330 11.205 -0.515 1.00 0.00 C ATOM 80 OD1 ASP A 8 4.448 11.634 -0.159 1.00 0.00 O ATOM 81 OD2 ASP A 8 2.275 11.441 0.111 1.00 0.00 O ATOM 0 H ASP A 8 5.281 9.486 -0.690 1.00 0.00 H new ATOM 0 HA ASP A 8 2.671 8.537 -0.776 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.012 10.684 -2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.283 10.510 -2.247 1.00 0.00 H new ATOM 86 N ALA A 9 4.359 8.034 -3.558 1.00 0.00 N ATOM 87 CA ALA A 9 4.346 7.300 -4.816 1.00 0.00 C ATOM 88 C ALA A 9 3.956 5.848 -4.586 1.00 0.00 C ATOM 89 O ALA A 9 3.217 5.261 -5.376 1.00 0.00 O ATOM 90 CB ALA A 9 5.706 7.387 -5.489 1.00 0.00 C ATOM 0 H ALA A 9 5.241 8.503 -3.351 1.00 0.00 H new ATOM 0 HA ALA A 9 3.603 7.752 -5.473 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.683 6.834 -6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.947 8.431 -5.688 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.464 6.958 -4.834 1.00 0.00 H new ATOM 96 N LYS A 10 4.455 5.274 -3.496 1.00 0.00 N ATOM 97 CA LYS A 10 4.149 3.892 -3.155 1.00 0.00 C ATOM 98 C LYS A 10 2.696 3.770 -2.719 1.00 0.00 C ATOM 99 O LYS A 10 2.002 2.812 -3.068 1.00 0.00 O ATOM 100 CB LYS A 10 5.075 3.400 -2.040 1.00 0.00 C ATOM 101 CG LYS A 10 6.544 3.748 -2.256 1.00 0.00 C ATOM 102 CD LYS A 10 7.035 3.373 -3.637 1.00 0.00 C ATOM 103 CE LYS A 10 7.083 1.876 -3.818 1.00 0.00 C ATOM 104 NZ LYS A 10 7.737 1.195 -2.666 1.00 0.00 N ATOM 0 H LYS A 10 5.073 5.745 -2.835 1.00 0.00 H new ATOM 0 HA LYS A 10 4.307 3.273 -4.038 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.746 3.828 -1.093 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.978 2.318 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.686 4.818 -2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.149 3.235 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.379 3.811 -4.389 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.028 3.792 -3.798 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.070 1.493 -3.938 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.624 1.639 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.188 0.317 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.458 1.822 -2.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.022 0.970 -1.945 1.00 0.00 H new ATOM 118 N ILE A 11 2.237 4.752 -1.952 1.00 0.00 N ATOM 119 CA ILE A 11 0.864 4.760 -1.479 1.00 0.00 C ATOM 120 C ILE A 11 -0.097 4.789 -2.657 1.00 0.00 C ATOM 121 O ILE A 11 -0.944 3.906 -2.799 1.00 0.00 O ATOM 122 CB ILE A 11 0.583 5.963 -0.565 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.557 5.960 0.617 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.860 5.913 -0.086 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.362 7.115 1.577 1.00 0.00 C ATOM 0 H ILE A 11 2.796 5.549 -1.647 1.00 0.00 H new ATOM 0 HA ILE A 11 0.715 3.849 -0.900 1.00 0.00 H new ATOM 0 HB ILE A 11 0.730 6.889 -1.122 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.446 5.024 1.164 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.577 5.987 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.058 6.767 0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.530 5.947 -0.945 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.027 4.990 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.089 7.042 2.386 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.503 8.057 1.046 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.354 7.078 1.990 1.00 0.00 H new ATOM 137 N ALA A 12 0.030 5.815 -3.493 1.00 0.00 N ATOM 138 CA ALA A 12 -0.808 5.939 -4.674 1.00 0.00 C ATOM 139 C ALA A 12 -0.691 4.676 -5.513 1.00 0.00 C ATOM 140 O ALA A 12 -1.664 4.217 -6.113 1.00 0.00 O ATOM 141 CB ALA A 12 -0.409 7.161 -5.486 1.00 0.00 C ATOM 0 H ALA A 12 0.705 6.570 -3.372 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.845 6.066 -4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.047 7.237 -6.366 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.524 8.057 -4.876 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.631 7.066 -5.799 1.00 0.00 H new ATOM 147 N LYS A 13 0.519 4.119 -5.544 1.00 0.00 N ATOM 148 CA LYS A 13 0.777 2.893 -6.280 1.00 0.00 C ATOM 149 C LYS A 13 -0.184 1.806 -5.813 1.00 0.00 C ATOM 150 O LYS A 13 -0.631 0.975 -6.604 1.00 0.00 O ATOM 151 CB LYS A 13 2.228 2.447 -6.083 1.00 0.00 C ATOM 152 CG LYS A 13 2.600 1.193 -6.857 1.00 0.00 C ATOM 153 CD LYS A 13 2.389 1.368 -8.350 1.00 0.00 C ATOM 154 CE LYS A 13 3.114 0.292 -9.130 1.00 0.00 C ATOM 155 NZ LYS A 13 2.911 0.430 -10.599 1.00 0.00 N ATOM 0 H LYS A 13 1.334 4.502 -5.065 1.00 0.00 H new ATOM 0 HA LYS A 13 0.619 3.075 -7.343 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.891 3.258 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.402 2.271 -5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.643 0.943 -6.664 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.001 0.355 -6.501 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.324 1.331 -8.577 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.747 2.350 -8.659 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.180 0.339 -8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.763 -0.688 -8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.425 -0.327 -11.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.897 0.360 -10.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.269 1.354 -10.914 1.00 0.00 H new ATOM 169 N LEU A 14 -0.499 1.821 -4.516 1.00 0.00 N ATOM 170 CA LEU A 14 -1.433 0.852 -3.951 1.00 0.00 C ATOM 171 C LEU A 14 -2.869 1.314 -4.176 1.00 0.00 C ATOM 172 O LEU A 14 -3.781 0.498 -4.315 1.00 0.00 O ATOM 173 CB LEU A 14 -1.182 0.656 -2.453 1.00 0.00 C ATOM 174 CG LEU A 14 -0.384 -0.596 -2.085 1.00 0.00 C ATOM 175 CD1 LEU A 14 1.109 -0.346 -2.223 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.725 -1.053 -0.676 1.00 0.00 C ATOM 0 H LEU A 14 -0.123 2.489 -3.844 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.276 -0.102 -4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.653 1.530 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.144 0.618 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.659 -1.391 -2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.656 -1.250 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.339 -0.074 -3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.405 0.466 -1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.147 -1.945 -0.433 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.484 -0.260 0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.789 -1.282 -0.615 1.00 0.00 H new ATOM 188 N MET A 15 -3.061 2.632 -4.210 1.00 0.00 N ATOM 189 CA MET A 15 -4.383 3.209 -4.424 1.00 0.00 C ATOM 190 C MET A 15 -4.901 2.858 -5.811 1.00 0.00 C ATOM 191 O MET A 15 -6.104 2.925 -6.068 1.00 0.00 O ATOM 192 CB MET A 15 -4.338 4.729 -4.253 1.00 0.00 C ATOM 193 CG MET A 15 -4.116 5.176 -2.817 1.00 0.00 C ATOM 194 SD MET A 15 -4.153 6.969 -2.633 1.00 0.00 S ATOM 195 CE MET A 15 -5.805 7.338 -3.220 1.00 0.00 C ATOM 0 H MET A 15 -2.316 3.319 -4.092 1.00 0.00 H new ATOM 0 HA MET A 15 -5.061 2.791 -3.680 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.541 5.133 -4.877 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.273 5.154 -4.616 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.882 4.734 -2.180 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.155 4.799 -2.468 1.00 0.00 H new ATOM 0 HE1 MET A 15 -6.126 8.300 -2.822 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.804 7.378 -4.309 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.492 6.560 -2.887 1.00 0.00 H new ATOM 205 N GLY A 16 -3.983 2.494 -6.704 1.00 0.00 N ATOM 206 CA GLY A 16 -4.361 2.121 -8.055 1.00 0.00 C ATOM 207 C GLY A 16 -5.529 1.161 -8.070 1.00 0.00 C ATOM 208 O GLY A 16 -6.543 1.406 -8.724 1.00 0.00 O ATOM 0 H GLY A 16 -2.982 2.451 -6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.620 3.017 -8.620 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.509 1.663 -8.557 1.00 0.00 H new ATOM 212 N GLU A 17 -5.376 0.062 -7.344 1.00 0.00 N ATOM 213 CA GLU A 17 -6.423 -0.947 -7.251 1.00 0.00 C ATOM 214 C GLU A 17 -7.688 -0.357 -6.636 1.00 0.00 C ATOM 215 O GLU A 17 -8.801 -0.675 -7.053 1.00 0.00 O ATOM 216 CB GLU A 17 -5.938 -2.136 -6.421 1.00 0.00 C ATOM 217 CG GLU A 17 -4.949 -3.015 -7.165 1.00 0.00 C ATOM 218 CD GLU A 17 -4.145 -3.905 -6.240 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.618 -5.017 -5.927 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.040 -3.491 -5.829 1.00 0.00 O ATOM 0 H GLU A 17 -4.535 -0.154 -6.809 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.659 -1.291 -8.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.472 -1.768 -5.507 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.796 -2.737 -6.122 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.488 -3.635 -7.881 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.269 -2.385 -7.738 1.00 0.00 H new ATOM 227 N GLY A 18 -7.505 0.507 -5.640 1.00 0.00 N ATOM 228 CA GLY A 18 -8.634 1.144 -4.986 1.00 0.00 C ATOM 229 C GLY A 18 -9.082 0.413 -3.735 1.00 0.00 C ATOM 230 O GLY A 18 -9.864 -0.535 -3.807 1.00 0.00 O ATOM 0 H GLY A 18 -6.592 0.777 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.366 2.168 -4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.468 1.201 -5.686 1.00 0.00 H new ATOM 234 N TYR A 19 -8.586 0.860 -2.584 1.00 0.00 N ATOM 235 CA TYR A 19 -8.940 0.253 -1.305 1.00 0.00 C ATOM 236 C TYR A 19 -8.755 1.249 -0.164 1.00 0.00 C ATOM 237 O TYR A 19 -8.420 2.412 -0.392 1.00 0.00 O ATOM 238 CB TYR A 19 -8.092 -0.995 -1.051 1.00 0.00 C ATOM 239 CG TYR A 19 -8.852 -2.291 -1.223 1.00 0.00 C ATOM 240 CD1 TYR A 19 -9.625 -2.804 -0.190 1.00 0.00 C ATOM 241 CD2 TYR A 19 -8.794 -3.001 -2.415 1.00 0.00 C ATOM 242 CE1 TYR A 19 -10.322 -3.989 -0.341 1.00 0.00 C ATOM 243 CE2 TYR A 19 -9.489 -4.185 -2.575 1.00 0.00 C ATOM 244 CZ TYR A 19 -10.251 -4.674 -1.535 1.00 0.00 C ATOM 245 OH TYR A 19 -10.944 -5.853 -1.689 1.00 0.00 O ATOM 0 H TYR A 19 -7.936 1.643 -2.512 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.990 -0.036 -1.348 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.241 -0.990 -1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.691 -0.951 -0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -9.683 -2.269 0.746 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.196 -2.622 -3.230 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -10.919 -4.375 0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -9.436 -4.724 -3.509 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.789 -6.209 -2.589 1.00 0.00 H new ATOM 255 N ALA A 20 -8.978 0.786 1.063 1.00 0.00 N ATOM 256 CA ALA A 20 -8.832 1.637 2.240 1.00 0.00 C ATOM 257 C ALA A 20 -7.434 2.235 2.313 1.00 0.00 C ATOM 258 O ALA A 20 -6.480 1.675 1.774 1.00 0.00 O ATOM 259 CB ALA A 20 -9.126 0.844 3.506 1.00 0.00 C ATOM 0 H ALA A 20 -9.260 -0.173 1.268 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.550 2.453 2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.013 1.492 4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.146 0.463 3.468 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.429 0.009 3.582 1.00 0.00 H new ATOM 265 N PHE A 21 -7.320 3.379 2.978 1.00 0.00 N ATOM 266 CA PHE A 21 -6.035 4.049 3.130 1.00 0.00 C ATOM 267 C PHE A 21 -5.256 3.433 4.285 1.00 0.00 C ATOM 268 O PHE A 21 -4.045 3.242 4.200 1.00 0.00 O ATOM 269 CB PHE A 21 -6.236 5.547 3.377 1.00 0.00 C ATOM 270 CG PHE A 21 -6.862 6.271 2.218 1.00 0.00 C ATOM 271 CD1 PHE A 21 -8.240 6.314 2.073 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.072 6.913 1.277 1.00 0.00 C ATOM 273 CE1 PHE A 21 -8.818 6.983 1.012 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.646 7.582 0.213 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.019 7.618 0.080 1.00 0.00 C ATOM 0 H PHE A 21 -8.102 3.862 3.420 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.468 3.920 2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.863 5.680 4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.271 6.002 3.600 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.869 5.819 2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.997 6.890 1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.893 7.010 0.911 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.020 8.077 -0.515 1.00 0.00 H new ATOM 0 HZ PHE A 21 -8.468 8.141 -0.751 1.00 0.00 H new ATOM 285 N GLU A 22 -5.968 3.115 5.360 1.00 0.00 N ATOM 286 CA GLU A 22 -5.353 2.516 6.537 1.00 0.00 C ATOM 287 C GLU A 22 -4.681 1.192 6.184 1.00 0.00 C ATOM 288 O GLU A 22 -3.602 0.880 6.686 1.00 0.00 O ATOM 289 CB GLU A 22 -6.400 2.296 7.630 1.00 0.00 C ATOM 290 CG GLU A 22 -7.023 3.582 8.147 1.00 0.00 C ATOM 291 CD GLU A 22 -6.013 4.490 8.823 1.00 0.00 C ATOM 292 OE1 GLU A 22 -5.399 5.322 8.122 1.00 0.00 O ATOM 293 OE2 GLU A 22 -5.835 4.367 10.053 1.00 0.00 O ATOM 0 H GLU A 22 -6.974 3.263 5.440 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.591 3.202 6.908 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.188 1.652 7.241 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.937 1.766 8.463 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.487 4.115 7.317 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -7.817 3.338 8.853 1.00 0.00 H new ATOM 300 N GLU A 23 -5.324 0.422 5.310 1.00 0.00 N ATOM 301 CA GLU A 23 -4.792 -0.869 4.891 1.00 0.00 C ATOM 302 C GLU A 23 -3.533 -0.703 4.043 1.00 0.00 C ATOM 303 O GLU A 23 -2.627 -1.535 4.088 1.00 0.00 O ATOM 304 CB GLU A 23 -5.847 -1.645 4.108 1.00 0.00 C ATOM 305 CG GLU A 23 -7.005 -2.106 4.971 1.00 0.00 C ATOM 306 CD GLU A 23 -7.925 -3.068 4.247 1.00 0.00 C ATOM 307 OE1 GLU A 23 -7.544 -4.245 4.086 1.00 0.00 O ATOM 308 OE2 GLU A 23 -9.026 -2.642 3.838 1.00 0.00 O ATOM 0 H GLU A 23 -6.214 0.671 4.879 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.526 -1.427 5.789 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.229 -1.017 3.303 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.380 -2.513 3.642 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.616 -2.587 5.868 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.578 -1.238 5.298 1.00 0.00 H new ATOM 315 N VAL A 24 -3.485 0.378 3.272 1.00 0.00 N ATOM 316 CA VAL A 24 -2.343 0.653 2.407 1.00 0.00 C ATOM 317 C VAL A 24 -1.097 1.007 3.216 1.00 0.00 C ATOM 318 O VAL A 24 -0.116 0.265 3.211 1.00 0.00 O ATOM 319 CB VAL A 24 -2.656 1.802 1.427 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.413 2.207 0.645 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.773 1.399 0.478 1.00 0.00 C ATOM 0 H VAL A 24 -4.225 1.079 3.228 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.146 -0.259 1.843 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.985 2.663 2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.662 3.019 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.640 2.540 1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.047 1.353 0.076 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.982 2.220 -0.207 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.468 0.521 -0.091 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.671 1.167 1.051 1.00 0.00 H new ATOM 331 N LYS A 25 -1.143 2.143 3.907 1.00 0.00 N ATOM 332 CA LYS A 25 -0.011 2.600 4.710 1.00 0.00 C ATOM 333 C LYS A 25 0.446 1.525 5.689 1.00 0.00 C ATOM 334 O LYS A 25 1.646 1.307 5.857 1.00 0.00 O ATOM 335 CB LYS A 25 -0.366 3.877 5.475 1.00 0.00 C ATOM 336 CG LYS A 25 -0.483 5.114 4.600 1.00 0.00 C ATOM 337 CD LYS A 25 -1.763 5.108 3.780 1.00 0.00 C ATOM 338 CE LYS A 25 -2.043 6.471 3.167 1.00 0.00 C ATOM 339 NZ LYS A 25 -2.222 7.521 4.207 1.00 0.00 N ATOM 0 H LYS A 25 -1.952 2.764 3.927 1.00 0.00 H new ATOM 0 HA LYS A 25 0.808 2.813 4.023 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.311 3.724 5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.394 4.054 6.236 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.457 6.006 5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.376 5.169 3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.685 4.362 2.989 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.600 4.815 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.220 6.749 2.508 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.940 6.414 2.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.775 8.309 3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.725 7.119 5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.291 7.870 4.512 1.00 0.00 H new ATOM 353 N ARG A 26 -0.503 0.855 6.336 1.00 0.00 N ATOM 354 CA ARG A 26 -0.156 -0.191 7.291 1.00 0.00 C ATOM 355 C ARG A 26 0.571 -1.330 6.586 1.00 0.00 C ATOM 356 O ARG A 26 1.517 -1.902 7.125 1.00 0.00 O ATOM 357 CB ARG A 26 -1.403 -0.716 8.014 1.00 0.00 C ATOM 358 CG ARG A 26 -2.161 -1.786 7.251 1.00 0.00 C ATOM 359 CD ARG A 26 -3.414 -2.191 7.999 1.00 0.00 C ATOM 360 NE ARG A 26 -4.127 -3.279 7.333 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.902 -4.149 7.973 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.072 -4.051 9.285 1.00 0.00 N ATOM 363 NH2 ARG A 26 -5.508 -5.119 7.302 1.00 0.00 N ATOM 0 H ARG A 26 -1.504 1.014 6.219 1.00 0.00 H new ATOM 0 HA ARG A 26 0.509 0.240 8.040 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.105 -1.118 8.982 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.075 0.120 8.209 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.426 -1.415 6.261 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.522 -2.657 7.104 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.148 -2.499 9.010 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.075 -1.329 8.091 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.024 -3.376 6.323 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.608 -3.307 9.805 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.667 -4.720 9.774 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.380 -5.198 6.293 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.102 -5.786 7.795 1.00 0.00 H new ATOM 377 N ALA A 27 0.128 -1.651 5.372 1.00 0.00 N ATOM 378 CA ALA A 27 0.750 -2.716 4.593 1.00 0.00 C ATOM 379 C ALA A 27 2.144 -2.301 4.138 1.00 0.00 C ATOM 380 O ALA A 27 3.037 -3.136 3.994 1.00 0.00 O ATOM 381 CB ALA A 27 -0.117 -3.074 3.395 1.00 0.00 C ATOM 0 H ALA A 27 -0.656 -1.190 4.909 1.00 0.00 H new ATOM 0 HA ALA A 27 0.844 -3.598 5.227 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.361 -3.870 2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.094 -3.412 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.241 -2.197 2.760 1.00 0.00 H new ATOM 387 N LEU A 28 2.320 -1.002 3.916 1.00 0.00 N ATOM 388 CA LEU A 28 3.601 -0.462 3.481 1.00 0.00 C ATOM 389 C LEU A 28 4.635 -0.520 4.602 1.00 0.00 C ATOM 390 O LEU A 28 5.767 -0.955 4.392 1.00 0.00 O ATOM 391 CB LEU A 28 3.428 0.985 3.012 1.00 0.00 C ATOM 392 CG LEU A 28 2.614 1.170 1.728 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.636 2.627 1.299 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.143 0.274 0.616 1.00 0.00 C ATOM 0 H LEU A 28 1.587 -0.302 4.031 1.00 0.00 H new ATOM 0 HA LEU A 28 3.960 -1.073 2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.949 1.552 3.810 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.416 1.420 2.861 1.00 0.00 H new ATOM 0 HG LEU A 28 1.582 0.881 1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.054 2.746 0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.205 3.245 2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.665 2.937 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.549 0.423 -0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.184 0.525 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.076 -0.769 0.926 1.00 0.00 H new ATOM 406 N GLU A 29 4.238 -0.078 5.792 1.00 0.00 N ATOM 407 CA GLU A 29 5.134 -0.072 6.942 1.00 0.00 C ATOM 408 C GLU A 29 5.534 -1.489 7.341 1.00 0.00 C ATOM 409 O GLU A 29 6.704 -1.757 7.615 1.00 0.00 O ATOM 410 CB GLU A 29 4.476 0.638 8.126 1.00 0.00 C ATOM 411 CG GLU A 29 4.295 2.133 7.914 1.00 0.00 C ATOM 412 CD GLU A 29 5.615 2.860 7.747 1.00 0.00 C ATOM 413 OE1 GLU A 29 6.189 3.293 8.768 1.00 0.00 O ATOM 414 OE2 GLU A 29 6.075 2.997 6.593 1.00 0.00 O ATOM 0 H GLU A 29 3.302 0.280 5.984 1.00 0.00 H new ATOM 0 HA GLU A 29 6.037 0.469 6.657 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.502 0.186 8.315 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.081 0.476 9.018 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.678 2.299 7.031 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.757 2.554 8.763 1.00 0.00 H new ATOM 421 N ILE A 30 4.556 -2.391 7.377 1.00 0.00 N ATOM 422 CA ILE A 30 4.810 -3.782 7.741 1.00 0.00 C ATOM 423 C ILE A 30 5.932 -4.377 6.898 1.00 0.00 C ATOM 424 O ILE A 30 6.962 -4.798 7.426 1.00 0.00 O ATOM 425 CB ILE A 30 3.540 -4.644 7.583 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.524 -4.293 8.671 1.00 0.00 C ATOM 427 CG2 ILE A 30 3.893 -6.125 7.629 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.176 -4.956 8.481 1.00 0.00 C ATOM 0 H ILE A 30 3.581 -2.184 7.159 1.00 0.00 H new ATOM 0 HA ILE A 30 5.112 -3.786 8.788 1.00 0.00 H new ATOM 0 HB ILE A 30 3.091 -4.432 6.613 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.928 -4.583 9.641 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.387 -3.212 8.693 1.00 0.00 H new ATOM 0 HG21 ILE A 30 2.986 -6.719 7.516 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.584 -6.360 6.819 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.362 -6.358 8.585 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.508 -4.661 9.290 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.750 -4.646 7.527 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.299 -6.039 8.489 1.00 0.00 H new ATOM 440 N ALA A 31 5.729 -4.410 5.585 1.00 0.00 N ATOM 441 CA ALA A 31 6.724 -4.954 4.673 1.00 0.00 C ATOM 442 C ALA A 31 7.808 -3.926 4.362 1.00 0.00 C ATOM 443 O ALA A 31 8.263 -3.818 3.223 1.00 0.00 O ATOM 444 CB ALA A 31 6.057 -5.428 3.390 1.00 0.00 C ATOM 0 H ALA A 31 4.883 -4.066 5.130 1.00 0.00 H new ATOM 0 HA ALA A 31 7.200 -5.805 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.812 -5.833 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.327 -6.203 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.554 -4.589 2.910 1.00 0.00 H new ATOM 450 N GLN A 32 8.217 -3.175 5.384 1.00 0.00 N ATOM 451 CA GLN A 32 9.247 -2.150 5.234 1.00 0.00 C ATOM 452 C GLN A 32 8.795 -1.054 4.270 1.00 0.00 C ATOM 453 O GLN A 32 8.272 -0.022 4.694 1.00 0.00 O ATOM 454 CB GLN A 32 10.559 -2.774 4.753 1.00 0.00 C ATOM 455 CG GLN A 32 11.143 -3.783 5.726 1.00 0.00 C ATOM 456 CD GLN A 32 11.692 -3.144 6.989 1.00 0.00 C ATOM 457 OE1 GLN A 32 11.217 -2.097 7.431 1.00 0.00 O ATOM 458 NE2 GLN A 32 12.701 -3.775 7.579 1.00 0.00 N ATOM 0 H GLN A 32 7.847 -3.259 6.331 1.00 0.00 H new ATOM 0 HA GLN A 32 9.413 -1.695 6.211 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.389 -3.263 3.794 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.288 -1.982 4.583 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.373 -4.505 5.997 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.940 -4.337 5.230 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.065 -4.640 7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.112 -3.394 8.431 1.00 0.00 H new ATOM 467 N ASN A 33 9.001 -1.282 2.976 1.00 0.00 N ATOM 468 CA ASN A 33 8.610 -0.316 1.953 1.00 0.00 C ATOM 469 C ASN A 33 8.303 -1.024 0.639 1.00 0.00 C ATOM 470 O ASN A 33 8.441 -0.445 -0.439 1.00 0.00 O ATOM 471 CB ASN A 33 9.715 0.722 1.741 1.00 0.00 C ATOM 472 CG ASN A 33 9.967 1.561 2.979 1.00 0.00 C ATOM 473 OD1 ASN A 33 10.811 1.227 3.809 1.00 0.00 O ATOM 474 ND2 ASN A 33 9.229 2.657 3.110 1.00 0.00 N ATOM 0 H ASN A 33 9.437 -2.128 2.610 1.00 0.00 H new ATOM 0 HA ASN A 33 7.710 0.195 2.296 1.00 0.00 H new ATOM 0 HB2 ASN A 33 10.636 0.214 1.456 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.442 1.375 0.912 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.351 3.260 3.924 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.540 2.896 2.397 1.00 0.00 H new ATOM 481 N ASN A 34 7.884 -2.281 0.738 1.00 0.00 N ATOM 482 CA ASN A 34 7.560 -3.076 -0.440 1.00 0.00 C ATOM 483 C ASN A 34 6.088 -2.937 -0.812 1.00 0.00 C ATOM 484 O ASN A 34 5.203 -3.181 0.008 1.00 0.00 O ATOM 485 CB ASN A 34 7.897 -4.545 -0.196 1.00 0.00 C ATOM 486 CG ASN A 34 9.374 -4.769 0.062 1.00 0.00 C ATOM 487 OD1 ASN A 34 10.217 -3.945 -0.552 1.00 0.00 O flip ATOM 488 ND2 ASN A 34 9.756 -5.676 0.803 1.00 0.00 N flip ATOM 0 H ASN A 34 7.761 -2.772 1.624 1.00 0.00 H new ATOM 0 HA ASN A 34 8.159 -2.703 -1.270 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.324 -4.909 0.657 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.590 -5.133 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.075 -6.286 1.255 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.753 -5.817 0.965 1.00 0.00 H new ATOM 495 N VAL A 35 5.839 -2.543 -2.055 1.00 0.00 N ATOM 496 CA VAL A 35 4.479 -2.373 -2.550 1.00 0.00 C ATOM 497 C VAL A 35 3.930 -3.691 -3.092 1.00 0.00 C ATOM 498 O VAL A 35 2.725 -3.930 -3.058 1.00 0.00 O ATOM 499 CB VAL A 35 4.404 -1.278 -3.642 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.736 -1.137 -4.356 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.292 -1.565 -4.640 1.00 0.00 C ATOM 0 H VAL A 35 6.565 -2.335 -2.741 1.00 0.00 H new ATOM 0 HA VAL A 35 3.865 -2.055 -1.708 1.00 0.00 H new ATOM 0 HB VAL A 35 4.175 -0.334 -3.147 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.660 -0.362 -5.119 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.507 -0.863 -3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.999 -2.085 -4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.267 -0.777 -5.393 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.476 -2.524 -5.124 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.335 -1.600 -4.119 1.00 0.00 H new ATOM 511 N GLU A 36 4.821 -4.544 -3.586 1.00 0.00 N ATOM 512 CA GLU A 36 4.416 -5.835 -4.131 1.00 0.00 C ATOM 513 C GLU A 36 3.743 -6.685 -3.060 1.00 0.00 C ATOM 514 O GLU A 36 2.611 -7.135 -3.237 1.00 0.00 O ATOM 515 CB GLU A 36 5.624 -6.572 -4.707 1.00 0.00 C ATOM 516 CG GLU A 36 6.367 -5.782 -5.771 1.00 0.00 C ATOM 517 CD GLU A 36 5.494 -5.440 -6.962 1.00 0.00 C ATOM 518 OE1 GLU A 36 5.378 -6.285 -7.875 1.00 0.00 O ATOM 519 OE2 GLU A 36 4.927 -4.328 -6.983 1.00 0.00 O ATOM 0 H GLU A 36 5.825 -4.366 -3.620 1.00 0.00 H new ATOM 0 HA GLU A 36 3.698 -5.657 -4.932 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.313 -6.812 -3.897 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.292 -7.518 -5.134 1.00 0.00 H new ATOM 0 HG2 GLU A 36 6.752 -4.862 -5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.228 -6.358 -6.110 1.00 0.00 H new ATOM 526 N VAL A 37 4.445 -6.906 -1.951 1.00 0.00 N ATOM 527 CA VAL A 37 3.902 -7.695 -0.852 1.00 0.00 C ATOM 528 C VAL A 37 2.629 -7.050 -0.314 1.00 0.00 C ATOM 529 O VAL A 37 1.614 -7.722 -0.110 1.00 0.00 O ATOM 530 CB VAL A 37 4.922 -7.845 0.294 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.373 -8.745 1.390 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.242 -8.384 -0.234 1.00 0.00 C ATOM 0 H VAL A 37 5.388 -6.551 -1.791 1.00 0.00 H new ATOM 0 HA VAL A 37 3.674 -8.686 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 37 5.101 -6.859 0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.109 -8.837 2.188 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.456 -8.313 1.790 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.160 -9.731 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.950 -8.483 0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.079 -9.359 -0.692 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.644 -7.696 -0.978 1.00 0.00 H new ATOM 542 N ALA A 38 2.690 -5.741 -0.089 1.00 0.00 N ATOM 543 CA ALA A 38 1.544 -4.999 0.409 1.00 0.00 C ATOM 544 C ALA A 38 0.352 -5.195 -0.516 1.00 0.00 C ATOM 545 O ALA A 38 -0.781 -5.353 -0.063 1.00 0.00 O ATOM 546 CB ALA A 38 1.894 -3.525 0.529 1.00 0.00 C ATOM 0 H ALA A 38 3.524 -5.174 -0.245 1.00 0.00 H new ATOM 0 HA ALA A 38 1.277 -5.374 1.397 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.030 -2.975 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.728 -3.404 1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.175 -3.137 -0.450 1.00 0.00 H new ATOM 552 N ARG A 39 0.623 -5.191 -1.819 1.00 0.00 N ATOM 553 CA ARG A 39 -0.414 -5.384 -2.824 1.00 0.00 C ATOM 554 C ARG A 39 -0.938 -6.813 -2.781 1.00 0.00 C ATOM 555 O ARG A 39 -2.120 -7.061 -3.025 1.00 0.00 O ATOM 556 CB ARG A 39 0.129 -5.071 -4.220 1.00 0.00 C ATOM 557 CG ARG A 39 0.087 -3.595 -4.573 1.00 0.00 C ATOM 558 CD ARG A 39 0.685 -3.345 -5.943 1.00 0.00 C ATOM 559 NE ARG A 39 -0.056 -4.028 -7.000 1.00 0.00 N ATOM 560 CZ ARG A 39 0.504 -4.860 -7.873 1.00 0.00 C ATOM 561 NH1 ARG A 39 1.803 -5.119 -7.809 1.00 0.00 N ATOM 562 NH2 ARG A 39 -0.236 -5.437 -8.811 1.00 0.00 N ATOM 0 H ARG A 39 1.558 -5.055 -2.203 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.234 -4.701 -2.603 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.159 -5.423 -4.287 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.447 -5.629 -4.958 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.944 -3.242 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.634 -3.023 -3.824 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.696 -2.274 -6.143 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.722 -3.682 -5.952 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.059 -3.857 -7.073 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.376 -4.679 -7.088 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.229 -5.758 -8.480 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.236 -5.243 -8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.195 -6.075 -9.480 1.00 0.00 H new ATOM 576 N SER A 40 -0.048 -7.751 -2.469 1.00 0.00 N ATOM 577 CA SER A 40 -0.420 -9.158 -2.385 1.00 0.00 C ATOM 578 C SER A 40 -1.503 -9.356 -1.335 1.00 0.00 C ATOM 579 O SER A 40 -2.408 -10.170 -1.509 1.00 0.00 O ATOM 580 CB SER A 40 0.801 -10.015 -2.048 1.00 0.00 C ATOM 581 OG SER A 40 0.457 -11.387 -1.972 1.00 0.00 O ATOM 0 H SER A 40 0.934 -7.562 -2.271 1.00 0.00 H new ATOM 0 HA SER A 40 -0.808 -9.470 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 40 1.570 -9.871 -2.807 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.226 -9.690 -1.098 1.00 0.00 H new ATOM 0 HG SER A 40 1.255 -11.913 -1.757 1.00 0.00 H new ATOM 587 N ILE A 41 -1.401 -8.606 -0.240 1.00 0.00 N ATOM 588 CA ILE A 41 -2.379 -8.696 0.838 1.00 0.00 C ATOM 589 C ILE A 41 -3.444 -7.607 0.711 1.00 0.00 C ATOM 590 O ILE A 41 -4.475 -7.655 1.381 1.00 0.00 O ATOM 591 CB ILE A 41 -1.705 -8.587 2.220 1.00 0.00 C ATOM 592 CG1 ILE A 41 -0.897 -7.291 2.322 1.00 0.00 C ATOM 593 CG2 ILE A 41 -0.816 -9.798 2.469 1.00 0.00 C ATOM 594 CD1 ILE A 41 -0.327 -7.035 3.700 1.00 0.00 C ATOM 0 H ILE A 41 -0.653 -7.932 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.854 -9.673 0.752 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.480 -8.565 2.986 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.080 -7.325 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.535 -6.453 2.041 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.346 -9.709 3.448 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.420 -10.705 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -0.045 -9.848 1.700 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.232 -6.099 3.694 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -1.140 -6.967 4.423 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.338 -7.853 3.977 1.00 0.00 H new ATOM 606 N LEU A 42 -3.186 -6.629 -0.155 1.00 0.00 N ATOM 607 CA LEU A 42 -4.116 -5.526 -0.372 1.00 0.00 C ATOM 608 C LEU A 42 -5.416 -6.016 -1.006 1.00 0.00 C ATOM 609 O LEU A 42 -6.506 -5.731 -0.508 1.00 0.00 O ATOM 610 CB LEU A 42 -3.457 -4.466 -1.265 1.00 0.00 C ATOM 611 CG LEU A 42 -4.077 -3.061 -1.222 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.369 -3.017 -2.021 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.324 -2.617 0.214 1.00 0.00 C ATOM 0 H LEU A 42 -2.337 -6.579 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.362 -5.086 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.407 -4.386 -0.983 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.484 -4.821 -2.295 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.368 -2.369 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.790 -2.013 -1.976 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.164 -3.279 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.081 -3.728 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.763 -1.619 0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.007 -3.315 0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.379 -2.598 0.757 1.00 0.00 H new ATOM 625 N ARG A 43 -5.296 -6.752 -2.108 1.00 0.00 N ATOM 626 CA ARG A 43 -6.464 -7.272 -2.813 1.00 0.00 C ATOM 627 C ARG A 43 -6.953 -8.578 -2.192 1.00 0.00 C ATOM 628 O ARG A 43 -8.137 -8.907 -2.271 1.00 0.00 O ATOM 629 CB ARG A 43 -6.135 -7.488 -4.293 1.00 0.00 C ATOM 630 CG ARG A 43 -7.307 -7.993 -5.113 1.00 0.00 C ATOM 631 CD ARG A 43 -8.093 -6.838 -5.691 1.00 0.00 C ATOM 632 NE ARG A 43 -9.387 -7.259 -6.221 1.00 0.00 N ATOM 633 CZ ARG A 43 -10.337 -6.413 -6.609 1.00 0.00 C ATOM 634 NH1 ARG A 43 -10.142 -5.104 -6.520 1.00 0.00 N ATOM 635 NH2 ARG A 43 -11.484 -6.876 -7.085 1.00 0.00 N ATOM 0 H ARG A 43 -4.402 -7.002 -2.532 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.263 -6.536 -2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.784 -6.548 -4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.314 -8.200 -4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.945 -8.632 -5.918 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.957 -8.605 -4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.247 -6.084 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.513 -6.368 -6.485 1.00 0.00 H new ATOM 0 HE ARG A 43 -9.573 -8.259 -6.298 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.261 -4.743 -6.153 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.873 -4.458 -6.819 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.639 -7.882 -7.154 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.212 -6.226 -7.382 1.00 0.00 H new ATOM 649 N GLU A 44 -6.041 -9.316 -1.567 1.00 0.00 N ATOM 650 CA GLU A 44 -6.389 -10.586 -0.939 1.00 0.00 C ATOM 651 C GLU A 44 -7.069 -10.371 0.411 1.00 0.00 C ATOM 652 O GLU A 44 -7.128 -11.281 1.238 1.00 0.00 O ATOM 653 CB GLU A 44 -5.142 -11.454 -0.763 1.00 0.00 C ATOM 654 CG GLU A 44 -4.647 -12.076 -2.059 1.00 0.00 C ATOM 655 CD GLU A 44 -5.639 -13.062 -2.646 1.00 0.00 C ATOM 656 OE1 GLU A 44 -6.512 -12.631 -3.429 1.00 0.00 O ATOM 657 OE2 GLU A 44 -5.542 -14.265 -2.324 1.00 0.00 O ATOM 0 H GLU A 44 -5.058 -9.058 -1.482 1.00 0.00 H new ATOM 0 HA GLU A 44 -7.092 -11.099 -1.596 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.345 -10.848 -0.333 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -5.360 -12.248 -0.048 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.451 -11.287 -2.785 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.700 -12.584 -1.876 1.00 0.00 H new ATOM 664 N PHE A 45 -7.582 -9.163 0.630 1.00 0.00 N ATOM 665 CA PHE A 45 -8.264 -8.837 1.877 1.00 0.00 C ATOM 666 C PHE A 45 -9.725 -9.275 1.824 1.00 0.00 C ATOM 667 O PHE A 45 -10.586 -8.542 1.340 1.00 0.00 O ATOM 668 CB PHE A 45 -8.176 -7.335 2.155 1.00 0.00 C ATOM 669 CG PHE A 45 -8.870 -6.915 3.420 1.00 0.00 C ATOM 670 CD1 PHE A 45 -8.310 -7.189 4.657 1.00 0.00 C ATOM 671 CD2 PHE A 45 -10.082 -6.245 3.369 1.00 0.00 C ATOM 672 CE1 PHE A 45 -8.947 -6.803 5.821 1.00 0.00 C ATOM 673 CE2 PHE A 45 -10.724 -5.858 4.529 1.00 0.00 C ATOM 674 CZ PHE A 45 -10.156 -6.136 5.757 1.00 0.00 C ATOM 0 H PHE A 45 -7.538 -8.395 -0.040 1.00 0.00 H new ATOM 0 HA PHE A 45 -7.770 -9.375 2.686 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -7.127 -7.046 2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -8.610 -6.793 1.315 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -7.366 -7.710 4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -10.530 -6.023 2.411 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.501 -7.022 6.780 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -11.669 -5.338 4.476 1.00 0.00 H new ATOM 0 HZ PHE A 45 -10.655 -5.833 6.665 1.00 0.00 H new ATOM 684 N ALA A 46 -9.995 -10.478 2.322 1.00 0.00 N ATOM 685 CA ALA A 46 -11.351 -11.015 2.333 1.00 0.00 C ATOM 686 C ALA A 46 -11.919 -11.043 3.747 1.00 0.00 C ATOM 687 O ALA A 46 -12.580 -10.058 4.137 1.00 0.00 O ATOM 688 CB ALA A 46 -11.370 -12.410 1.725 1.00 0.00 C ATOM 689 OXT ALA A 46 -11.697 -12.050 4.454 1.00 0.00 O ATOM 0 H ALA A 46 -9.292 -11.099 2.723 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.981 -10.360 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.388 -12.799 1.739 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -11.014 -12.363 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.722 -13.068 2.304 1.00 0.00 H new TER 695 ALA A 46