USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 617 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 Set 1.1: A 60 SER OG : rot 180:sc= -0.0266 USER MOD Set 1.2: A 71 GLN : amide:sc= 0.492 K(o=0.47,f=-7.8!) USER MOD Set 2.1: A 21 GLN : amide:sc= 0.952 K(o=1.2,f=-5.4!) USER MOD Set 2.2: A 36 SER OG : rot 180:sc= 0.247 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -116:sc= 3.29 (180deg=-0.165) USER MOD Single : A 2 ASN : amide:sc= 0.761 K(o=0.76,f=-0.0033) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 MET CE :methyl -164:sc= -0.282 (180deg=-1.64) USER MOD Single : A 15 LYS NZ :NH3+ 156:sc= 1.43 (180deg=-0.341!) USER MOD Single : A 16 LYS NZ :NH3+ 157:sc= 0.631 (180deg=0.496) USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.405 (180deg=-0.277!) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 1.08 (180deg=0.682) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0.846 USER MOD Single : A 32 ASN : amide:sc= -1.34! X(o=-1.3!,f=-0.94) USER MOD Single : A 37 GLN : amide:sc= 0.332 K(o=0.33,f=-0.38) USER MOD Single : A 41 SER OG : rot -24:sc= 0.468 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.247 K(o=-0.25,f=-1.3) USER MOD Single : A 49 ASN : amide:sc= -0.355 X(o=-0.35,f=-0.51!) USER MOD Single : A 54 SER OG : rot 87:sc= 0.859 USER MOD Single : A 55 LYS NZ :NH3+ 155:sc= -0.177 (180deg=-0.734) USER MOD Single : A 58 GLN : amide:sc= 0.109 K(o=0.11,f=-2.4) USER MOD Single : A 59 CYS SG : rot 66:sc= -0.735 USER MOD Single : A 63 TYR OH : rot -12:sc= 2.02 USER MOD Single : A 66 LYS NZ :NH3+ 151:sc= 0.295 (180deg=-2.06) USER MOD Single : A 70 SER OG : rot 44:sc= 1.22 USER MOD Single : A 72 THR OG1 : rot 53:sc= 0.546 USER MOD Single : A 73 ASN : amide:sc= 0.247 X(o=0.25,f=-0.1) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.163 6.400 -0.449 1.00 12.31 N ATOM 2 CA MET A 1 14.341 7.277 -0.317 1.00 11.99 C ATOM 3 C MET A 1 14.793 7.203 1.137 1.00 10.39 C ATOM 4 O MET A 1 14.358 7.993 1.971 1.00 10.43 O ATOM 5 CB MET A 1 14.067 8.715 -0.793 1.00 13.18 C ATOM 6 CG MET A 1 14.399 8.900 -2.281 1.00 14.30 C ATOM 7 SD MET A 1 13.512 7.830 -3.440 1.00 14.75 S ATOM 8 CE MET A 1 14.356 8.231 -4.984 1.00 16.04 C ATOM 0 H1 MET A 1 13.385 5.616 -1.095 1.00 12.31 H new ATOM 0 H2 MET A 1 12.908 6.018 0.484 1.00 12.31 H new ATOM 0 H3 MET A 1 12.364 6.947 -0.829 1.00 12.31 H new ATOM 0 HA MET A 1 15.143 6.934 -0.971 1.00 11.99 H new ATOM 0 HB2 MET A 1 13.019 8.960 -0.622 1.00 13.18 H new ATOM 0 HB3 MET A 1 14.658 9.412 -0.200 1.00 13.18 H new ATOM 0 HG2 MET A 1 14.198 9.937 -2.550 1.00 14.30 H new ATOM 0 HG3 MET A 1 15.468 8.738 -2.416 1.00 14.30 H new ATOM 0 HE1 MET A 1 13.922 7.650 -5.798 1.00 16.04 H new ATOM 0 HE2 MET A 1 14.241 9.294 -5.196 1.00 16.04 H new ATOM 0 HE3 MET A 1 15.415 7.992 -4.892 1.00 16.04 H new ATOM 17 N ASN A 2 15.579 6.163 1.438 1.00 9.42 N ATOM 18 CA ASN A 2 15.491 5.402 2.683 1.00 7.97 C ATOM 19 C ASN A 2 14.195 4.588 2.644 1.00 6.78 C ATOM 20 O ASN A 2 13.285 4.910 1.872 1.00 7.27 O ATOM 21 CB ASN A 2 15.571 6.248 3.967 1.00 8.12 C ATOM 22 CG ASN A 2 16.789 7.165 4.009 1.00 8.85 C ATOM 23 OD1 ASN A 2 17.841 6.789 4.515 1.00 9.06 O ATOM 24 ND2 ASN A 2 16.651 8.379 3.488 1.00 9.76 N ATOM 0 H ASN A 2 16.307 5.823 0.809 1.00 9.42 H new ATOM 0 HA ASN A 2 16.369 4.758 2.735 1.00 7.97 H new ATOM 0 HB2 ASN A 2 14.667 6.851 4.053 1.00 8.12 H new ATOM 0 HB3 ASN A 2 15.595 5.584 4.831 1.00 8.12 H new ATOM 0 HD21 ASN A 2 17.435 9.032 3.501 1.00 9.76 H new ATOM 0 HD22 ASN A 2 15.761 8.659 3.075 1.00 9.76 H new ATOM 31 N THR A 3 14.126 3.530 3.454 1.00 5.81 N ATOM 32 CA THR A 3 13.043 2.556 3.468 1.00 5.22 C ATOM 33 C THR A 3 12.156 2.732 4.704 1.00 3.92 C ATOM 34 O THR A 3 11.490 1.803 5.159 1.00 4.19 O ATOM 35 CB THR A 3 13.706 1.174 3.437 1.00 6.06 C ATOM 36 OG1 THR A 3 14.677 1.127 4.467 1.00 6.56 O ATOM 37 CG2 THR A 3 14.439 0.952 2.112 1.00 7.03 C ATOM 0 H THR A 3 14.851 3.324 4.141 1.00 5.81 H new ATOM 0 HA THR A 3 12.384 2.686 2.610 1.00 5.22 H new ATOM 0 HB THR A 3 12.936 0.413 3.562 1.00 6.06 H new ATOM 0 HG1 THR A 3 15.113 0.249 4.466 1.00 6.56 H new ATOM 0 HG21 THR A 3 14.902 -0.035 2.113 1.00 7.03 H new ATOM 0 HG22 THR A 3 13.729 1.019 1.288 1.00 7.03 H new ATOM 0 HG23 THR A 3 15.209 1.714 1.990 1.00 7.03 H new ATOM 45 N GLN A 4 12.154 3.949 5.241 1.00 3.35 N ATOM 46 CA GLN A 4 11.472 4.307 6.472 1.00 2.99 C ATOM 47 C GLN A 4 9.964 4.224 6.241 1.00 3.15 C ATOM 48 O GLN A 4 9.443 5.019 5.470 1.00 4.60 O ATOM 49 CB GLN A 4 11.926 5.718 6.879 1.00 4.12 C ATOM 50 CG GLN A 4 11.262 6.200 8.175 1.00 5.32 C ATOM 51 CD GLN A 4 11.760 7.582 8.589 1.00 6.63 C ATOM 52 OE1 GLN A 4 10.995 8.539 8.627 1.00 7.79 O ATOM 53 NE2 GLN A 4 13.045 7.701 8.909 1.00 7.11 N ATOM 0 H GLN A 4 12.644 4.735 4.814 1.00 3.35 H new ATOM 0 HA GLN A 4 11.718 3.624 7.285 1.00 2.99 H new ATOM 0 HB2 GLN A 4 13.009 5.725 7.005 1.00 4.12 H new ATOM 0 HB3 GLN A 4 11.694 6.416 6.075 1.00 4.12 H new ATOM 0 HG2 GLN A 4 10.181 6.229 8.040 1.00 5.32 H new ATOM 0 HG3 GLN A 4 11.465 5.487 8.974 1.00 5.32 H new ATOM 0 HE21 GLN A 4 13.658 6.887 8.868 1.00 7.11 H new ATOM 0 HE22 GLN A 4 13.418 8.606 9.195 1.00 7.11 H new ATOM 62 N LEU A 5 9.288 3.280 6.910 1.00 2.45 N ATOM 63 CA LEU A 5 7.853 3.013 6.811 1.00 2.75 C ATOM 64 C LEU A 5 7.464 2.520 5.408 1.00 2.00 C ATOM 65 O LEU A 5 7.518 3.264 4.427 1.00 1.73 O ATOM 66 CB LEU A 5 6.986 4.221 7.237 1.00 3.48 C ATOM 67 CG LEU A 5 6.679 4.372 8.740 1.00 4.29 C ATOM 68 CD1 LEU A 5 5.774 3.254 9.270 1.00 3.84 C ATOM 69 CD2 LEU A 5 7.939 4.482 9.602 1.00 5.18 C ATOM 0 H LEU A 5 9.753 2.653 7.566 1.00 2.45 H new ATOM 0 HA LEU A 5 7.645 2.212 7.521 1.00 2.75 H new ATOM 0 HB2 LEU A 5 7.485 5.130 6.901 1.00 3.48 H new ATOM 0 HB3 LEU A 5 6.038 4.162 6.703 1.00 3.48 H new ATOM 0 HG LEU A 5 6.139 5.315 8.823 1.00 4.29 H new ATOM 0 HD11 LEU A 5 5.589 3.409 10.333 1.00 3.84 H new ATOM 0 HD12 LEU A 5 4.826 3.267 8.731 1.00 3.84 H new ATOM 0 HD13 LEU A 5 6.262 2.290 9.123 1.00 3.84 H new ATOM 0 HD21 LEU A 5 7.655 4.586 10.649 1.00 5.18 H new ATOM 0 HD22 LEU A 5 8.545 3.584 9.478 1.00 5.18 H new ATOM 0 HD23 LEU A 5 8.516 5.354 9.294 1.00 5.18 H new ATOM 81 N MET A 6 6.946 1.287 5.323 1.00 1.94 N ATOM 82 CA MET A 6 6.081 0.870 4.221 1.00 1.67 C ATOM 83 C MET A 6 5.055 1.972 3.983 1.00 1.47 C ATOM 84 O MET A 6 4.821 2.386 2.853 1.00 1.18 O ATOM 85 CB MET A 6 5.381 -0.454 4.562 1.00 2.14 C ATOM 86 CG MET A 6 4.688 -1.071 3.345 1.00 2.59 C ATOM 87 SD MET A 6 5.769 -1.999 2.234 1.00 2.34 S ATOM 88 CE MET A 6 4.671 -2.166 0.818 1.00 3.63 C ATOM 0 H MET A 6 7.116 0.557 6.015 1.00 1.94 H new ATOM 0 HA MET A 6 6.672 0.709 3.319 1.00 1.67 H new ATOM 0 HB2 MET A 6 6.113 -1.159 4.957 1.00 2.14 H new ATOM 0 HB3 MET A 6 4.646 -0.283 5.348 1.00 2.14 H new ATOM 0 HG2 MET A 6 3.897 -1.734 3.695 1.00 2.59 H new ATOM 0 HG3 MET A 6 4.208 -0.274 2.777 1.00 2.59 H new ATOM 0 HE1 MET A 6 5.050 -2.942 0.153 1.00 3.63 H new ATOM 0 HE2 MET A 6 3.673 -2.439 1.162 1.00 3.63 H new ATOM 0 HE3 MET A 6 4.624 -1.219 0.281 1.00 3.63 H new ATOM 98 N GLY A 7 4.502 2.495 5.074 1.00 1.80 N ATOM 99 CA GLY A 7 3.578 3.605 5.042 1.00 1.87 C ATOM 100 C GLY A 7 4.042 4.777 4.185 1.00 1.61 C ATOM 101 O GLY A 7 3.187 5.426 3.583 1.00 1.66 O ATOM 0 H GLY A 7 4.691 2.149 6.014 1.00 1.80 H new ATOM 0 HA2 GLY A 7 2.617 3.253 4.667 1.00 1.87 H new ATOM 0 HA3 GLY A 7 3.414 3.956 6.061 1.00 1.87 H new ATOM 105 N GLU A 8 5.343 5.087 4.112 1.00 1.47 N ATOM 106 CA GLU A 8 5.771 6.288 3.407 1.00 1.49 C ATOM 107 C GLU A 8 5.964 5.885 1.935 1.00 1.09 C ATOM 108 O GLU A 8 5.438 6.535 1.031 1.00 1.26 O ATOM 109 CB GLU A 8 7.019 6.911 4.058 1.00 1.76 C ATOM 110 CG GLU A 8 8.082 7.477 3.102 1.00 3.56 C ATOM 111 CD GLU A 8 7.605 8.818 2.556 1.00 5.19 C ATOM 112 OE1 GLU A 8 6.406 8.947 2.233 1.00 6.23 O ATOM 113 OE2 GLU A 8 8.366 9.805 2.600 1.00 5.97 O ATOM 0 H GLU A 8 6.096 4.535 4.523 1.00 1.47 H new ATOM 0 HA GLU A 8 5.024 7.080 3.465 1.00 1.49 H new ATOM 0 HB2 GLU A 8 6.694 7.714 4.720 1.00 1.76 H new ATOM 0 HB3 GLU A 8 7.491 6.154 4.684 1.00 1.76 H new ATOM 0 HG2 GLU A 8 9.030 7.601 3.626 1.00 3.56 H new ATOM 0 HG3 GLU A 8 8.259 6.780 2.283 1.00 3.56 H new ATOM 120 N ARG A 9 6.656 4.768 1.667 1.00 0.90 N ATOM 121 CA ARG A 9 6.815 4.328 0.281 1.00 0.98 C ATOM 122 C ARG A 9 5.449 4.081 -0.386 1.00 1.02 C ATOM 123 O ARG A 9 5.269 4.372 -1.568 1.00 1.40 O ATOM 124 CB ARG A 9 7.868 3.213 0.123 1.00 1.30 C ATOM 125 CG ARG A 9 7.585 1.833 0.739 1.00 1.53 C ATOM 126 CD ARG A 9 8.726 1.328 1.651 1.00 2.29 C ATOM 127 NE ARG A 9 8.850 -0.148 1.614 1.00 2.85 N ATOM 128 CZ ARG A 9 8.953 -1.030 2.627 1.00 4.27 C ATOM 129 NH1 ARG A 9 8.866 -0.636 3.899 1.00 5.13 N ATOM 130 NH2 ARG A 9 9.131 -2.326 2.359 1.00 5.26 N ATOM 0 H ARG A 9 7.099 4.173 2.367 1.00 0.90 H new ATOM 0 HA ARG A 9 7.252 5.143 -0.295 1.00 0.98 H new ATOM 0 HB2 ARG A 9 8.039 3.069 -0.944 1.00 1.30 H new ATOM 0 HB3 ARG A 9 8.802 3.579 0.549 1.00 1.30 H new ATOM 0 HG2 ARG A 9 6.662 1.882 1.316 1.00 1.53 H new ATOM 0 HG3 ARG A 9 7.422 1.111 -0.062 1.00 1.53 H new ATOM 0 HD2 ARG A 9 9.668 1.779 1.338 1.00 2.29 H new ATOM 0 HD3 ARG A 9 8.542 1.651 2.676 1.00 2.29 H new ATOM 0 HE ARG A 9 8.859 -0.558 0.680 1.00 2.85 H new ATOM 0 HH11 ARG A 9 8.719 0.349 4.119 1.00 5.13 H new ATOM 0 HH12 ARG A 9 8.947 -1.320 4.651 1.00 5.13 H new ATOM 0 HH21 ARG A 9 9.188 -2.644 1.391 1.00 5.26 H new ATOM 0 HH22 ARG A 9 9.210 -2.998 3.122 1.00 5.26 H new ATOM 144 N ILE A 10 4.453 3.643 0.394 1.00 0.84 N ATOM 145 CA ILE A 10 3.050 3.669 0.000 1.00 0.99 C ATOM 146 C ILE A 10 2.566 5.122 -0.127 1.00 1.25 C ATOM 147 O ILE A 10 2.019 5.483 -1.167 1.00 1.42 O ATOM 148 CB ILE A 10 2.188 2.863 0.995 1.00 1.02 C ATOM 149 CG1 ILE A 10 2.564 1.368 1.035 1.00 0.88 C ATOM 150 CG2 ILE A 10 0.688 3.019 0.700 1.00 1.27 C ATOM 151 CD1 ILE A 10 2.011 0.533 -0.122 1.00 2.26 C ATOM 0 H ILE A 10 4.607 3.257 1.326 1.00 0.84 H new ATOM 0 HA ILE A 10 2.945 3.194 -0.975 1.00 0.99 H new ATOM 0 HB ILE A 10 2.399 3.283 1.979 1.00 1.02 H new ATOM 0 HG12 ILE A 10 3.651 1.282 1.039 1.00 0.88 H new ATOM 0 HG13 ILE A 10 2.207 0.944 1.973 1.00 0.88 H new ATOM 0 HG21 ILE A 10 0.113 2.438 1.421 1.00 1.27 H new ATOM 0 HG22 ILE A 10 0.409 4.070 0.777 1.00 1.27 H new ATOM 0 HG23 ILE A 10 0.476 2.660 -0.307 1.00 1.27 H new ATOM 0 HD11 ILE A 10 2.328 -0.503 -0.007 1.00 2.26 H new ATOM 0 HD12 ILE A 10 0.922 0.582 -0.118 1.00 2.26 H new ATOM 0 HD13 ILE A 10 2.388 0.925 -1.066 1.00 2.26 H new ATOM 163 N ARG A 11 2.726 5.954 0.916 1.00 1.34 N ATOM 164 CA ARG A 11 2.248 7.341 0.957 1.00 1.62 C ATOM 165 C ARG A 11 2.551 8.067 -0.339 1.00 1.67 C ATOM 166 O ARG A 11 1.666 8.707 -0.895 1.00 1.74 O ATOM 167 CB ARG A 11 2.873 8.153 2.109 1.00 2.02 C ATOM 168 CG ARG A 11 2.407 9.617 2.173 1.00 2.62 C ATOM 169 CD ARG A 11 3.070 10.389 3.326 1.00 3.34 C ATOM 170 NE ARG A 11 4.526 10.564 3.129 1.00 5.04 N ATOM 171 CZ ARG A 11 5.283 11.567 3.609 1.00 6.54 C ATOM 172 NH1 ARG A 11 4.736 12.500 4.398 1.00 6.85 N ATOM 173 NH2 ARG A 11 6.583 11.648 3.313 1.00 8.28 N ATOM 0 H ARG A 11 3.203 5.672 1.772 1.00 1.34 H new ATOM 0 HA ARG A 11 1.172 7.271 1.114 1.00 1.62 H new ATOM 0 HB2 ARG A 11 2.633 7.665 3.054 1.00 2.02 H new ATOM 0 HB3 ARG A 11 3.958 8.133 2.006 1.00 2.02 H new ATOM 0 HG2 ARG A 11 2.636 10.111 1.229 1.00 2.62 H new ATOM 0 HG3 ARG A 11 1.324 9.647 2.294 1.00 2.62 H new ATOM 0 HD2 ARG A 11 2.600 11.368 3.421 1.00 3.34 H new ATOM 0 HD3 ARG A 11 2.895 9.859 4.262 1.00 3.34 H new ATOM 0 HE ARG A 11 5.003 9.853 2.574 1.00 5.04 H new ATOM 0 HH11 ARG A 11 3.745 12.450 4.635 1.00 6.85 H new ATOM 0 HH12 ARG A 11 5.310 13.261 4.762 1.00 6.85 H new ATOM 0 HH21 ARG A 11 7.015 10.943 2.715 1.00 8.28 H new ATOM 0 HH22 ARG A 11 7.144 12.415 3.685 1.00 8.28 H new ATOM 187 N ALA A 12 3.795 7.988 -0.799 1.00 1.68 N ATOM 188 CA ALA A 12 4.233 8.645 -2.020 1.00 1.83 C ATOM 189 C ALA A 12 3.273 8.368 -3.190 1.00 1.67 C ATOM 190 O ALA A 12 3.024 9.241 -4.026 1.00 2.00 O ATOM 191 CB ALA A 12 5.663 8.196 -2.330 1.00 1.94 C ATOM 0 H ALA A 12 4.532 7.461 -0.329 1.00 1.68 H new ATOM 0 HA ALA A 12 4.222 9.725 -1.876 1.00 1.83 H new ATOM 0 HB1 ALA A 12 6.006 8.681 -3.244 1.00 1.94 H new ATOM 0 HB2 ALA A 12 6.318 8.473 -1.504 1.00 1.94 H new ATOM 0 HB3 ALA A 12 5.684 7.114 -2.463 1.00 1.94 H new ATOM 197 N ARG A 13 2.757 7.141 -3.287 1.00 1.28 N ATOM 198 CA ARG A 13 1.754 6.751 -4.271 1.00 1.19 C ATOM 199 C ARG A 13 0.341 7.120 -3.802 1.00 0.94 C ATOM 200 O ARG A 13 -0.473 7.616 -4.582 1.00 1.11 O ATOM 201 CB ARG A 13 1.898 5.258 -4.587 1.00 1.18 C ATOM 202 CG ARG A 13 3.042 4.835 -5.534 1.00 1.57 C ATOM 203 CD ARG A 13 4.412 5.511 -5.351 1.00 1.69 C ATOM 204 NE ARG A 13 4.370 6.904 -5.814 1.00 2.04 N ATOM 205 CZ ARG A 13 5.354 7.815 -5.727 1.00 3.79 C ATOM 206 NH1 ARG A 13 6.620 7.444 -5.531 1.00 4.71 N ATOM 207 NH2 ARG A 13 5.044 9.113 -5.805 1.00 5.03 N ATOM 0 H ARG A 13 3.033 6.377 -2.669 1.00 1.28 H new ATOM 0 HA ARG A 13 1.920 7.306 -5.194 1.00 1.19 H new ATOM 0 HB2 ARG A 13 2.028 4.726 -3.645 1.00 1.18 H new ATOM 0 HB3 ARG A 13 0.959 4.914 -5.020 1.00 1.18 H new ATOM 0 HG2 ARG A 13 3.183 3.759 -5.429 1.00 1.57 H new ATOM 0 HG3 ARG A 13 2.714 5.016 -6.558 1.00 1.57 H new ATOM 0 HD2 ARG A 13 4.701 5.480 -4.300 1.00 1.69 H new ATOM 0 HD3 ARG A 13 5.172 4.961 -5.906 1.00 1.69 H new ATOM 0 HE ARG A 13 3.500 7.213 -6.248 1.00 2.04 H new ATOM 0 HH11 ARG A 13 6.854 6.455 -5.445 1.00 4.71 H new ATOM 0 HH12 ARG A 13 7.354 8.149 -5.468 1.00 4.71 H new ATOM 0 HH21 ARG A 13 4.073 9.399 -5.929 1.00 5.03 H new ATOM 0 HH22 ARG A 13 5.779 9.818 -5.741 1.00 5.03 H new ATOM 221 N ARG A 14 0.032 6.904 -2.525 1.00 0.70 N ATOM 222 CA ARG A 14 -1.274 7.199 -1.965 1.00 0.62 C ATOM 223 C ARG A 14 -1.624 8.674 -2.201 1.00 0.75 C ATOM 224 O ARG A 14 -2.780 9.021 -2.437 1.00 0.77 O ATOM 225 CB ARG A 14 -1.261 6.829 -0.467 1.00 0.79 C ATOM 226 CG ARG A 14 -2.643 6.446 0.091 1.00 0.90 C ATOM 227 CD ARG A 14 -2.723 6.278 1.626 1.00 1.21 C ATOM 228 NE ARG A 14 -1.534 5.627 2.214 1.00 1.77 N ATOM 229 CZ ARG A 14 -0.459 6.183 2.794 1.00 2.92 C ATOM 230 NH1 ARG A 14 -0.418 7.496 3.043 1.00 3.97 N ATOM 231 NH2 ARG A 14 0.584 5.416 3.117 1.00 3.81 N ATOM 0 H ARG A 14 0.690 6.516 -1.849 1.00 0.70 H new ATOM 0 HA ARG A 14 -2.048 6.609 -2.456 1.00 0.62 H new ATOM 0 HB2 ARG A 14 -0.574 5.996 -0.314 1.00 0.79 H new ATOM 0 HB3 ARG A 14 -0.871 7.673 0.102 1.00 0.79 H new ATOM 0 HG2 ARG A 14 -3.360 7.209 -0.210 1.00 0.90 H new ATOM 0 HG3 ARG A 14 -2.957 5.512 -0.375 1.00 0.90 H new ATOM 0 HD2 ARG A 14 -2.853 7.259 2.084 1.00 1.21 H new ATOM 0 HD3 ARG A 14 -3.607 5.691 1.873 1.00 1.21 H new ATOM 0 HE ARG A 14 -1.530 4.608 2.173 1.00 1.77 H new ATOM 0 HH11 ARG A 14 -1.210 8.088 2.792 1.00 3.97 H new ATOM 0 HH12 ARG A 14 0.405 7.906 3.484 1.00 3.97 H new ATOM 0 HH21 ARG A 14 0.560 4.415 2.923 1.00 3.81 H new ATOM 0 HH22 ARG A 14 1.405 5.831 3.558 1.00 3.81 H new ATOM 245 N LYS A 15 -0.661 9.581 -2.045 1.00 1.09 N ATOM 246 CA LYS A 15 -0.798 11.005 -2.320 1.00 1.38 C ATOM 247 C LYS A 15 -0.687 11.334 -3.813 1.00 1.49 C ATOM 248 O LYS A 15 -1.423 12.208 -4.261 1.00 1.64 O ATOM 249 CB LYS A 15 0.152 11.824 -1.441 1.00 1.61 C ATOM 250 CG LYS A 15 -0.557 12.424 -0.214 1.00 1.79 C ATOM 251 CD LYS A 15 -1.240 11.409 0.728 1.00 3.44 C ATOM 252 CE LYS A 15 -2.784 11.331 0.622 1.00 5.64 C ATOM 253 NZ LYS A 15 -3.276 10.080 0.002 1.00 7.34 N ATOM 0 H LYS A 15 0.270 9.332 -1.711 1.00 1.09 H new ATOM 0 HA LYS A 15 -1.812 11.299 -2.048 1.00 1.38 H new ATOM 0 HB2 LYS A 15 0.973 11.189 -1.109 1.00 1.61 H new ATOM 0 HB3 LYS A 15 0.590 12.627 -2.034 1.00 1.61 H new ATOM 0 HG2 LYS A 15 0.173 12.992 0.362 1.00 1.79 H new ATOM 0 HG3 LYS A 15 -1.309 13.132 -0.562 1.00 1.79 H new ATOM 0 HD2 LYS A 15 -0.829 10.420 0.526 1.00 3.44 H new ATOM 0 HD3 LYS A 15 -0.976 11.660 1.756 1.00 3.44 H new ATOM 0 HE2 LYS A 15 -3.213 11.425 1.620 1.00 5.64 H new ATOM 0 HE3 LYS A 15 -3.143 12.180 0.040 1.00 5.64 H new ATOM 0 HZ1 LYS A 15 -4.251 9.898 0.314 1.00 7.34 H new ATOM 0 HZ2 LYS A 15 -3.256 10.174 -1.034 1.00 7.34 H new ATOM 0 HZ3 LYS A 15 -2.667 9.287 0.289 1.00 7.34 H new ATOM 267 N LYS A 16 0.158 10.634 -4.589 1.00 1.52 N ATOM 268 CA LYS A 16 0.136 10.738 -6.054 1.00 1.78 C ATOM 269 C LYS A 16 -1.313 10.632 -6.532 1.00 1.55 C ATOM 270 O LYS A 16 -1.774 11.435 -7.339 1.00 1.73 O ATOM 271 CB LYS A 16 1.001 9.632 -6.699 1.00 2.09 C ATOM 272 CG LYS A 16 1.006 9.612 -8.240 1.00 3.03 C ATOM 273 CD LYS A 16 1.709 8.367 -8.829 1.00 4.18 C ATOM 274 CE LYS A 16 0.906 7.063 -8.627 1.00 5.86 C ATOM 275 NZ LYS A 16 1.520 5.876 -9.266 1.00 7.15 N ATOM 0 H LYS A 16 0.862 9.992 -4.225 1.00 1.52 H new ATOM 0 HA LYS A 16 0.554 11.699 -6.354 1.00 1.78 H new ATOM 0 HB2 LYS A 16 2.027 9.747 -6.351 1.00 2.09 H new ATOM 0 HB3 LYS A 16 0.650 8.664 -6.341 1.00 2.09 H new ATOM 0 HG2 LYS A 16 -0.022 9.646 -8.601 1.00 3.03 H new ATOM 0 HG3 LYS A 16 1.503 10.510 -8.607 1.00 3.03 H new ATOM 0 HD2 LYS A 16 1.876 8.522 -9.895 1.00 4.18 H new ATOM 0 HD3 LYS A 16 2.689 8.258 -8.365 1.00 4.18 H new ATOM 0 HE2 LYS A 16 0.800 6.875 -7.559 1.00 5.86 H new ATOM 0 HE3 LYS A 16 -0.098 7.200 -9.027 1.00 5.86 H new ATOM 0 HZ1 LYS A 16 1.182 5.013 -8.793 1.00 7.15 H new ATOM 0 HZ2 LYS A 16 1.255 5.847 -10.271 1.00 7.15 H new ATOM 0 HZ3 LYS A 16 2.555 5.933 -9.183 1.00 7.15 H new ATOM 289 N LEU A 17 -2.021 9.613 -6.038 1.00 1.26 N ATOM 290 CA LEU A 17 -3.384 9.325 -6.457 1.00 1.23 C ATOM 291 C LEU A 17 -4.426 10.101 -5.644 1.00 1.05 C ATOM 292 O LEU A 17 -5.497 10.408 -6.166 1.00 1.13 O ATOM 293 CB LEU A 17 -3.568 7.808 -6.456 1.00 1.22 C ATOM 294 CG LEU A 17 -2.681 7.208 -7.561 1.00 1.47 C ATOM 295 CD1 LEU A 17 -2.188 5.807 -7.200 1.00 1.09 C ATOM 296 CD2 LEU A 17 -3.424 7.196 -8.902 1.00 2.12 C ATOM 0 H LEU A 17 -1.660 8.967 -5.336 1.00 1.26 H new ATOM 0 HA LEU A 17 -3.553 9.683 -7.473 1.00 1.23 H new ATOM 0 HB2 LEU A 17 -3.296 7.394 -5.485 1.00 1.22 H new ATOM 0 HB3 LEU A 17 -4.614 7.553 -6.629 1.00 1.22 H new ATOM 0 HG LEU A 17 -1.801 7.845 -7.656 1.00 1.47 H new ATOM 0 HD11 LEU A 17 -1.566 5.421 -8.007 1.00 1.09 H new ATOM 0 HD12 LEU A 17 -1.603 5.853 -6.281 1.00 1.09 H new ATOM 0 HD13 LEU A 17 -3.043 5.147 -7.054 1.00 1.09 H new ATOM 0 HD21 LEU A 17 -2.780 6.768 -9.671 1.00 2.12 H new ATOM 0 HD22 LEU A 17 -4.329 6.596 -8.811 1.00 2.12 H new ATOM 0 HD23 LEU A 17 -3.691 8.216 -9.179 1.00 2.12 H new ATOM 308 N LYS A 18 -4.093 10.486 -4.407 1.00 0.88 N ATOM 309 CA LYS A 18 -4.940 11.198 -3.447 1.00 0.76 C ATOM 310 C LYS A 18 -5.968 10.237 -2.834 1.00 0.71 C ATOM 311 O LYS A 18 -7.111 10.602 -2.577 1.00 0.87 O ATOM 312 CB LYS A 18 -5.597 12.483 -3.997 1.00 0.92 C ATOM 313 CG LYS A 18 -4.643 13.613 -4.438 1.00 1.13 C ATOM 314 CD LYS A 18 -3.910 13.463 -5.782 1.00 1.94 C ATOM 315 CE LYS A 18 -4.735 13.724 -7.054 1.00 2.79 C ATOM 316 NZ LYS A 18 -5.924 12.858 -7.180 1.00 4.05 N ATOM 0 H LYS A 18 -3.166 10.296 -4.027 1.00 0.88 H new ATOM 0 HA LYS A 18 -4.276 11.558 -2.661 1.00 0.76 H new ATOM 0 HB2 LYS A 18 -6.218 12.210 -4.850 1.00 0.92 H new ATOM 0 HB3 LYS A 18 -6.263 12.879 -3.231 1.00 0.92 H new ATOM 0 HG2 LYS A 18 -5.217 14.539 -4.474 1.00 1.13 H new ATOM 0 HG3 LYS A 18 -3.890 13.735 -3.660 1.00 1.13 H new ATOM 0 HD2 LYS A 18 -3.059 14.144 -5.783 1.00 1.94 H new ATOM 0 HD3 LYS A 18 -3.508 12.451 -5.839 1.00 1.94 H new ATOM 0 HE2 LYS A 18 -5.054 14.766 -7.062 1.00 2.79 H new ATOM 0 HE3 LYS A 18 -4.097 13.579 -7.926 1.00 2.79 H new ATOM 0 HZ1 LYS A 18 -6.163 12.740 -8.185 1.00 4.05 H new ATOM 0 HZ2 LYS A 18 -5.722 11.928 -6.761 1.00 4.05 H new ATOM 0 HZ3 LYS A 18 -6.726 13.295 -6.683 1.00 4.05 H new ATOM 330 N ILE A 19 -5.538 9.005 -2.562 1.00 0.66 N ATOM 331 CA ILE A 19 -6.372 7.952 -2.000 1.00 0.82 C ATOM 332 C ILE A 19 -6.419 8.128 -0.471 1.00 0.89 C ATOM 333 O ILE A 19 -5.450 8.612 0.126 1.00 0.98 O ATOM 334 CB ILE A 19 -5.815 6.584 -2.449 1.00 0.93 C ATOM 335 CG1 ILE A 19 -5.792 6.473 -3.984 1.00 1.02 C ATOM 336 CG2 ILE A 19 -6.676 5.436 -1.915 1.00 1.17 C ATOM 337 CD1 ILE A 19 -4.844 5.370 -4.470 1.00 1.12 C ATOM 0 H ILE A 19 -4.577 8.708 -2.732 1.00 0.66 H new ATOM 0 HA ILE A 19 -7.399 8.007 -2.360 1.00 0.82 H new ATOM 0 HB ILE A 19 -4.803 6.512 -2.050 1.00 0.93 H new ATOM 0 HG12 ILE A 19 -6.799 6.270 -4.347 1.00 1.02 H new ATOM 0 HG13 ILE A 19 -5.485 7.428 -4.411 1.00 1.02 H new ATOM 0 HG21 ILE A 19 -6.260 4.485 -2.247 1.00 1.17 H new ATOM 0 HG22 ILE A 19 -6.688 5.467 -0.825 1.00 1.17 H new ATOM 0 HG23 ILE A 19 -7.694 5.538 -2.292 1.00 1.17 H new ATOM 0 HD11 ILE A 19 -4.861 5.329 -5.559 1.00 1.12 H new ATOM 0 HD12 ILE A 19 -3.831 5.586 -4.131 1.00 1.12 H new ATOM 0 HD13 ILE A 19 -5.165 4.410 -4.066 1.00 1.12 H new ATOM 349 N ARG A 20 -7.546 7.776 0.159 1.00 1.17 N ATOM 350 CA ARG A 20 -7.711 7.674 1.610 1.00 1.38 C ATOM 351 C ARG A 20 -7.511 6.212 2.033 1.00 1.28 C ATOM 352 O ARG A 20 -7.873 5.322 1.265 1.00 1.17 O ATOM 353 CB ARG A 20 -9.120 8.148 2.002 1.00 1.66 C ATOM 354 CG ARG A 20 -9.373 9.615 1.618 1.00 2.29 C ATOM 355 CD ARG A 20 -10.830 10.023 1.883 1.00 2.68 C ATOM 356 NE ARG A 20 -11.186 9.985 3.314 1.00 4.41 N ATOM 357 CZ ARG A 20 -11.012 10.986 4.195 1.00 5.73 C ATOM 358 NH1 ARG A 20 -10.374 12.102 3.825 1.00 5.76 N ATOM 359 NH2 ARG A 20 -11.476 10.866 5.445 1.00 7.48 N ATOM 0 H ARG A 20 -8.400 7.546 -0.350 1.00 1.17 H new ATOM 0 HA ARG A 20 -6.975 8.301 2.113 1.00 1.38 H new ATOM 0 HB2 ARG A 20 -9.862 7.515 1.515 1.00 1.66 H new ATOM 0 HB3 ARG A 20 -9.255 8.028 3.077 1.00 1.66 H new ATOM 0 HG2 ARG A 20 -8.704 10.261 2.186 1.00 2.29 H new ATOM 0 HG3 ARG A 20 -9.139 9.762 0.564 1.00 2.29 H new ATOM 0 HD2 ARG A 20 -10.996 11.030 1.499 1.00 2.68 H new ATOM 0 HD3 ARG A 20 -11.494 9.358 1.331 1.00 2.68 H new ATOM 0 HE ARG A 20 -11.601 9.123 3.667 1.00 4.41 H new ATOM 0 HH11 ARG A 20 -10.019 12.195 2.873 1.00 5.76 H new ATOM 0 HH12 ARG A 20 -10.243 12.860 4.494 1.00 5.76 H new ATOM 0 HH21 ARG A 20 -11.962 10.015 5.729 1.00 7.48 H new ATOM 0 HH22 ARG A 20 -11.344 11.625 6.113 1.00 7.48 H new ATOM 373 N GLN A 21 -6.996 5.947 3.244 1.00 1.34 N ATOM 374 CA GLN A 21 -6.735 4.582 3.719 1.00 1.24 C ATOM 375 C GLN A 21 -7.913 3.642 3.405 1.00 1.06 C ATOM 376 O GLN A 21 -7.738 2.573 2.829 1.00 0.91 O ATOM 377 CB GLN A 21 -6.498 4.548 5.243 1.00 1.35 C ATOM 378 CG GLN A 21 -5.082 4.954 5.683 1.00 1.78 C ATOM 379 CD GLN A 21 -4.827 4.689 7.173 1.00 2.01 C ATOM 380 OE1 GLN A 21 -4.341 5.555 7.900 1.00 3.03 O ATOM 381 NE2 GLN A 21 -5.137 3.490 7.664 1.00 2.27 N ATOM 0 H GLN A 21 -6.750 6.672 3.918 1.00 1.34 H new ATOM 0 HA GLN A 21 -5.840 4.245 3.197 1.00 1.24 H new ATOM 0 HB2 GLN A 21 -7.217 5.211 5.724 1.00 1.35 H new ATOM 0 HB3 GLN A 21 -6.702 3.541 5.606 1.00 1.35 H new ATOM 0 HG2 GLN A 21 -4.350 4.405 5.090 1.00 1.78 H new ATOM 0 HG3 GLN A 21 -4.931 6.013 5.475 1.00 1.78 H new ATOM 0 HE21 GLN A 21 -5.539 2.778 7.055 1.00 2.27 H new ATOM 0 HE22 GLN A 21 -4.972 3.284 8.649 1.00 2.27 H new ATOM 390 N ALA A 22 -9.126 4.057 3.785 1.00 1.13 N ATOM 391 CA ALA A 22 -10.347 3.273 3.624 1.00 1.09 C ATOM 392 C ALA A 22 -10.650 2.952 2.156 1.00 0.99 C ATOM 393 O ALA A 22 -11.252 1.917 1.848 1.00 1.03 O ATOM 394 CB ALA A 22 -11.518 4.046 4.236 1.00 1.28 C ATOM 0 H ALA A 22 -9.286 4.965 4.221 1.00 1.13 H new ATOM 0 HA ALA A 22 -10.203 2.321 4.136 1.00 1.09 H new ATOM 0 HB1 ALA A 22 -12.435 3.468 4.121 1.00 1.28 H new ATOM 0 HB2 ALA A 22 -11.327 4.217 5.296 1.00 1.28 H new ATOM 0 HB3 ALA A 22 -11.626 5.004 3.728 1.00 1.28 H new ATOM 400 N ALA A 23 -10.283 3.865 1.252 1.00 1.06 N ATOM 401 CA ALA A 23 -10.449 3.672 -0.178 1.00 1.02 C ATOM 402 C ALA A 23 -9.393 2.681 -0.661 1.00 0.86 C ATOM 403 O ALA A 23 -9.724 1.705 -1.333 1.00 0.83 O ATOM 404 CB ALA A 23 -10.371 5.013 -0.911 1.00 1.16 C ATOM 0 H ALA A 23 -9.861 4.760 1.500 1.00 1.06 H new ATOM 0 HA ALA A 23 -11.434 3.258 -0.395 1.00 1.02 H new ATOM 0 HB1 ALA A 23 -10.497 4.850 -1.981 1.00 1.16 H new ATOM 0 HB2 ALA A 23 -11.160 5.672 -0.549 1.00 1.16 H new ATOM 0 HB3 ALA A 23 -9.400 5.473 -0.726 1.00 1.16 H new ATOM 410 N LEU A 24 -8.133 2.901 -0.271 1.00 0.80 N ATOM 411 CA LEU A 24 -7.053 1.990 -0.622 1.00 0.67 C ATOM 412 C LEU A 24 -7.404 0.568 -0.180 1.00 0.56 C ATOM 413 O LEU A 24 -7.255 -0.371 -0.953 1.00 0.52 O ATOM 414 CB LEU A 24 -5.716 2.464 -0.022 1.00 0.71 C ATOM 415 CG LEU A 24 -4.497 1.658 -0.510 1.00 0.71 C ATOM 416 CD1 LEU A 24 -4.272 1.765 -2.024 1.00 0.72 C ATOM 417 CD2 LEU A 24 -3.229 2.153 0.197 1.00 1.41 C ATOM 0 H LEU A 24 -7.842 3.703 0.287 1.00 0.80 H new ATOM 0 HA LEU A 24 -6.931 1.985 -1.705 1.00 0.67 H new ATOM 0 HB2 LEU A 24 -5.569 3.515 -0.271 1.00 0.71 H new ATOM 0 HB3 LEU A 24 -5.772 2.399 1.065 1.00 0.71 H new ATOM 0 HG LEU A 24 -4.705 0.615 -0.272 1.00 0.71 H new ATOM 0 HD11 LEU A 24 -3.399 1.176 -2.305 1.00 0.72 H new ATOM 0 HD12 LEU A 24 -5.149 1.388 -2.550 1.00 0.72 H new ATOM 0 HD13 LEU A 24 -4.108 2.808 -2.295 1.00 0.72 H new ATOM 0 HD21 LEU A 24 -2.370 1.579 -0.152 1.00 1.41 H new ATOM 0 HD22 LEU A 24 -3.076 3.209 -0.027 1.00 1.41 H new ATOM 0 HD23 LEU A 24 -3.339 2.023 1.274 1.00 1.41 H new ATOM 429 N GLY A 25 -7.915 0.411 1.043 1.00 0.53 N ATOM 430 CA GLY A 25 -8.306 -0.882 1.579 1.00 0.47 C ATOM 431 C GLY A 25 -9.209 -1.620 0.604 1.00 0.47 C ATOM 432 O GLY A 25 -8.856 -2.693 0.118 1.00 0.41 O ATOM 0 H GLY A 25 -8.068 1.186 1.688 1.00 0.53 H new ATOM 0 HA2 GLY A 25 -7.418 -1.480 1.783 1.00 0.47 H new ATOM 0 HA3 GLY A 25 -8.823 -0.746 2.529 1.00 0.47 H new ATOM 436 N LYS A 26 -10.359 -1.027 0.283 1.00 0.61 N ATOM 437 CA LYS A 26 -11.304 -1.694 -0.599 1.00 0.71 C ATOM 438 C LYS A 26 -10.739 -1.878 -2.012 1.00 0.70 C ATOM 439 O LYS A 26 -11.003 -2.903 -2.633 1.00 0.77 O ATOM 440 CB LYS A 26 -12.683 -1.020 -0.563 1.00 0.95 C ATOM 441 CG LYS A 26 -12.707 0.412 -1.115 1.00 2.01 C ATOM 442 CD LYS A 26 -14.105 1.040 -0.991 1.00 2.61 C ATOM 443 CE LYS A 26 -14.310 1.895 0.272 1.00 4.16 C ATOM 444 NZ LYS A 26 -13.833 1.242 1.508 1.00 5.24 N ATOM 0 H LYS A 26 -10.650 -0.107 0.614 1.00 0.61 H new ATOM 0 HA LYS A 26 -11.460 -2.704 -0.220 1.00 0.71 H new ATOM 0 HB2 LYS A 26 -13.385 -1.628 -1.134 1.00 0.95 H new ATOM 0 HB3 LYS A 26 -13.039 -1.005 0.467 1.00 0.95 H new ATOM 0 HG2 LYS A 26 -11.983 1.023 -0.576 1.00 2.01 H new ATOM 0 HG3 LYS A 26 -12.402 0.405 -2.161 1.00 2.01 H new ATOM 0 HD2 LYS A 26 -14.290 1.660 -1.868 1.00 2.61 H new ATOM 0 HD3 LYS A 26 -14.849 0.244 -1.000 1.00 2.61 H new ATOM 0 HE2 LYS A 26 -13.789 2.844 0.147 1.00 4.16 H new ATOM 0 HE3 LYS A 26 -15.370 2.125 0.378 1.00 4.16 H new ATOM 0 HZ1 LYS A 26 -14.106 1.815 2.331 1.00 5.24 H new ATOM 0 HZ2 LYS A 26 -14.259 0.297 1.588 1.00 5.24 H new ATOM 0 HZ3 LYS A 26 -12.797 1.154 1.476 1.00 5.24 H new ATOM 458 N MET A 27 -9.974 -0.909 -2.533 1.00 0.72 N ATOM 459 CA MET A 27 -9.487 -1.000 -3.905 1.00 0.83 C ATOM 460 C MET A 27 -8.404 -2.084 -4.042 1.00 0.74 C ATOM 461 O MET A 27 -8.330 -2.758 -5.066 1.00 0.90 O ATOM 462 CB MET A 27 -9.081 0.392 -4.422 1.00 1.07 C ATOM 463 CG MET A 27 -7.596 0.705 -4.272 1.00 1.35 C ATOM 464 SD MET A 27 -7.128 2.436 -4.534 1.00 1.57 S ATOM 465 CE MET A 27 -7.535 2.675 -6.274 1.00 1.28 C ATOM 0 H MET A 27 -9.686 -0.069 -2.031 1.00 0.72 H new ATOM 0 HA MET A 27 -10.292 -1.333 -4.560 1.00 0.83 H new ATOM 0 HB2 MET A 27 -9.353 0.470 -5.475 1.00 1.07 H new ATOM 0 HB3 MET A 27 -9.656 1.148 -3.887 1.00 1.07 H new ATOM 0 HG2 MET A 27 -7.280 0.410 -3.271 1.00 1.35 H new ATOM 0 HG3 MET A 27 -7.040 0.087 -4.977 1.00 1.35 H new ATOM 0 HE1 MET A 27 -7.297 3.698 -6.566 1.00 1.28 H new ATOM 0 HE2 MET A 27 -6.956 1.980 -6.882 1.00 1.28 H new ATOM 0 HE3 MET A 27 -8.599 2.492 -6.427 1.00 1.28 H new ATOM 475 N VAL A 28 -7.560 -2.252 -3.017 1.00 0.57 N ATOM 476 CA VAL A 28 -6.565 -3.319 -2.951 1.00 0.56 C ATOM 477 C VAL A 28 -7.277 -4.650 -2.700 1.00 0.55 C ATOM 478 O VAL A 28 -6.999 -5.646 -3.363 1.00 0.69 O ATOM 479 CB VAL A 28 -5.550 -3.020 -1.829 1.00 0.48 C ATOM 480 CG1 VAL A 28 -4.532 -4.153 -1.632 1.00 0.52 C ATOM 481 CG2 VAL A 28 -4.746 -1.756 -2.146 1.00 0.52 C ATOM 0 H VAL A 28 -7.552 -1.640 -2.201 1.00 0.57 H new ATOM 0 HA VAL A 28 -6.021 -3.380 -3.894 1.00 0.56 H new ATOM 0 HB VAL A 28 -6.145 -2.901 -0.924 1.00 0.48 H new ATOM 0 HG11 VAL A 28 -3.843 -3.888 -0.830 1.00 0.52 H new ATOM 0 HG12 VAL A 28 -5.057 -5.072 -1.371 1.00 0.52 H new ATOM 0 HG13 VAL A 28 -3.973 -4.304 -2.555 1.00 0.52 H new ATOM 0 HG21 VAL A 28 -4.037 -1.565 -1.341 1.00 0.52 H new ATOM 0 HG22 VAL A 28 -4.204 -1.894 -3.082 1.00 0.52 H new ATOM 0 HG23 VAL A 28 -5.424 -0.908 -2.241 1.00 0.52 H new ATOM 491 N GLY A 29 -8.168 -4.659 -1.707 1.00 0.49 N ATOM 492 CA GLY A 29 -8.830 -5.844 -1.191 1.00 0.52 C ATOM 493 C GLY A 29 -8.242 -6.234 0.165 1.00 0.46 C ATOM 494 O GLY A 29 -7.941 -7.403 0.393 1.00 0.57 O ATOM 0 H GLY A 29 -8.454 -3.806 -1.227 1.00 0.49 H new ATOM 0 HA2 GLY A 29 -9.899 -5.657 -1.091 1.00 0.52 H new ATOM 0 HA3 GLY A 29 -8.715 -6.668 -1.895 1.00 0.52 H new ATOM 498 N VAL A 30 -8.109 -5.264 1.075 1.00 0.37 N ATOM 499 CA VAL A 30 -7.847 -5.498 2.490 1.00 0.41 C ATOM 500 C VAL A 30 -8.746 -4.556 3.303 1.00 0.45 C ATOM 501 O VAL A 30 -9.432 -3.706 2.736 1.00 0.41 O ATOM 502 CB VAL A 30 -6.359 -5.308 2.847 1.00 0.44 C ATOM 503 CG1 VAL A 30 -5.360 -6.080 1.989 1.00 0.52 C ATOM 504 CG2 VAL A 30 -5.914 -3.849 2.791 1.00 0.42 C ATOM 0 H VAL A 30 -8.183 -4.275 0.839 1.00 0.37 H new ATOM 0 HA VAL A 30 -8.078 -6.535 2.732 1.00 0.41 H new ATOM 0 HB VAL A 30 -6.336 -5.707 3.861 1.00 0.44 H new ATOM 0 HG11 VAL A 30 -4.347 -5.869 2.331 1.00 0.52 H new ATOM 0 HG12 VAL A 30 -5.557 -7.149 2.074 1.00 0.52 H new ATOM 0 HG13 VAL A 30 -5.462 -5.774 0.948 1.00 0.52 H new ATOM 0 HG21 VAL A 30 -4.858 -3.780 3.052 1.00 0.42 H new ATOM 0 HG22 VAL A 30 -6.065 -3.461 1.784 1.00 0.42 H new ATOM 0 HG23 VAL A 30 -6.501 -3.262 3.497 1.00 0.42 H new ATOM 514 N SER A 31 -8.742 -4.668 4.634 1.00 0.59 N ATOM 515 CA SER A 31 -9.502 -3.766 5.483 1.00 0.61 C ATOM 516 C SER A 31 -8.783 -2.418 5.624 1.00 0.57 C ATOM 517 O SER A 31 -7.562 -2.330 5.496 1.00 0.58 O ATOM 518 CB SER A 31 -9.721 -4.433 6.846 1.00 0.69 C ATOM 519 OG SER A 31 -8.476 -4.708 7.459 1.00 0.74 O ATOM 0 H SER A 31 -8.217 -5.379 5.142 1.00 0.59 H new ATOM 0 HA SER A 31 -10.472 -3.564 5.029 1.00 0.61 H new ATOM 0 HB2 SER A 31 -10.315 -3.781 7.487 1.00 0.69 H new ATOM 0 HB3 SER A 31 -10.285 -5.357 6.721 1.00 0.69 H new ATOM 0 HG SER A 31 -8.627 -5.132 8.329 1.00 0.74 H new ATOM 525 N ASN A 32 -9.536 -1.365 5.962 1.00 0.64 N ATOM 526 CA ASN A 32 -8.970 -0.088 6.395 1.00 0.72 C ATOM 527 C ASN A 32 -7.898 -0.342 7.456 1.00 0.73 C ATOM 528 O ASN A 32 -6.836 0.279 7.430 1.00 0.69 O ATOM 529 CB ASN A 32 -10.095 0.791 6.965 1.00 1.01 C ATOM 530 CG ASN A 32 -9.712 2.217 7.390 1.00 1.43 C ATOM 531 OD1 ASN A 32 -10.558 3.100 7.343 1.00 2.52 O ATOM 532 ND2 ASN A 32 -8.487 2.496 7.832 1.00 2.77 N ATOM 0 H ASN A 32 -10.556 -1.377 5.942 1.00 0.64 H new ATOM 0 HA ASN A 32 -8.511 0.426 5.551 1.00 0.72 H new ATOM 0 HB2 ASN A 32 -10.884 0.860 6.217 1.00 1.01 H new ATOM 0 HB3 ASN A 32 -10.519 0.281 7.830 1.00 1.01 H new ATOM 0 HD21 ASN A 32 -8.256 3.444 8.130 1.00 2.77 H new ATOM 0 HD22 ASN A 32 -7.780 1.762 7.872 1.00 2.77 H new ATOM 539 N VAL A 33 -8.198 -1.218 8.414 1.00 0.80 N ATOM 540 CA VAL A 33 -7.271 -1.572 9.472 1.00 0.85 C ATOM 541 C VAL A 33 -6.009 -2.184 8.876 1.00 0.77 C ATOM 542 O VAL A 33 -4.920 -1.725 9.197 1.00 0.79 O ATOM 543 CB VAL A 33 -7.965 -2.482 10.494 1.00 0.92 C ATOM 544 CG1 VAL A 33 -6.951 -3.075 11.482 1.00 1.01 C ATOM 545 CG2 VAL A 33 -9.014 -1.644 11.240 1.00 1.02 C ATOM 0 H VAL A 33 -9.095 -1.700 8.473 1.00 0.80 H new ATOM 0 HA VAL A 33 -6.958 -0.679 10.013 1.00 0.85 H new ATOM 0 HB VAL A 33 -8.442 -3.317 9.980 1.00 0.92 H new ATOM 0 HG11 VAL A 33 -7.470 -3.716 12.195 1.00 1.01 H new ATOM 0 HG12 VAL A 33 -6.212 -3.663 10.937 1.00 1.01 H new ATOM 0 HG13 VAL A 33 -6.450 -2.268 12.017 1.00 1.01 H new ATOM 0 HG21 VAL A 33 -9.523 -2.268 11.974 1.00 1.02 H new ATOM 0 HG22 VAL A 33 -8.523 -0.814 11.748 1.00 1.02 H new ATOM 0 HG23 VAL A 33 -9.742 -1.254 10.528 1.00 1.02 H new ATOM 555 N ALA A 34 -6.133 -3.182 7.998 1.00 0.70 N ATOM 556 CA ALA A 34 -4.974 -3.801 7.372 1.00 0.65 C ATOM 557 C ALA A 34 -4.106 -2.755 6.664 1.00 0.60 C ATOM 558 O ALA A 34 -2.893 -2.722 6.870 1.00 0.65 O ATOM 559 CB ALA A 34 -5.423 -4.893 6.406 1.00 0.61 C ATOM 0 H ALA A 34 -7.028 -3.576 7.707 1.00 0.70 H new ATOM 0 HA ALA A 34 -4.362 -4.259 8.149 1.00 0.65 H new ATOM 0 HB1 ALA A 34 -4.549 -5.350 5.942 1.00 0.61 H new ATOM 0 HB2 ALA A 34 -5.984 -5.652 6.951 1.00 0.61 H new ATOM 0 HB3 ALA A 34 -6.057 -4.457 5.634 1.00 0.61 H new ATOM 565 N ILE A 35 -4.721 -1.861 5.875 1.00 0.53 N ATOM 566 CA ILE A 35 -3.978 -0.721 5.340 1.00 0.53 C ATOM 567 C ILE A 35 -3.298 0.029 6.482 1.00 0.62 C ATOM 568 O ILE A 35 -2.122 0.347 6.382 1.00 0.61 O ATOM 569 CB ILE A 35 -4.851 0.256 4.534 1.00 0.52 C ATOM 570 CG1 ILE A 35 -5.532 -0.360 3.312 1.00 0.41 C ATOM 571 CG2 ILE A 35 -3.996 1.434 4.060 1.00 0.56 C ATOM 572 CD1 ILE A 35 -4.568 -0.923 2.263 1.00 0.36 C ATOM 0 H ILE A 35 -5.703 -1.905 5.602 1.00 0.53 H new ATOM 0 HA ILE A 35 -3.240 -1.127 4.649 1.00 0.53 H new ATOM 0 HB ILE A 35 -5.643 0.569 5.215 1.00 0.52 H new ATOM 0 HG12 ILE A 35 -6.193 -1.160 3.645 1.00 0.41 H new ATOM 0 HG13 ILE A 35 -6.159 0.397 2.841 1.00 0.41 H new ATOM 0 HG21 ILE A 35 -4.615 2.126 3.489 1.00 0.56 H new ATOM 0 HG22 ILE A 35 -3.577 1.950 4.924 1.00 0.56 H new ATOM 0 HG23 ILE A 35 -3.187 1.066 3.429 1.00 0.56 H new ATOM 0 HD11 ILE A 35 -5.137 -1.340 1.432 1.00 0.36 H new ATOM 0 HD12 ILE A 35 -3.922 -0.125 1.897 1.00 0.36 H new ATOM 0 HD13 ILE A 35 -3.957 -1.706 2.713 1.00 0.36 H new ATOM 584 N SER A 36 -4.023 0.322 7.562 1.00 0.73 N ATOM 585 CA SER A 36 -3.455 0.991 8.723 1.00 0.89 C ATOM 586 C SER A 36 -2.194 0.285 9.231 1.00 0.89 C ATOM 587 O SER A 36 -1.194 0.950 9.490 1.00 0.90 O ATOM 588 CB SER A 36 -4.506 1.183 9.825 1.00 1.12 C ATOM 589 OG SER A 36 -4.389 2.492 10.359 1.00 1.12 O ATOM 0 H SER A 36 -5.015 0.102 7.652 1.00 0.73 H new ATOM 0 HA SER A 36 -3.140 1.986 8.408 1.00 0.89 H new ATOM 0 HB2 SER A 36 -5.507 1.031 9.420 1.00 1.12 H new ATOM 0 HB3 SER A 36 -4.364 0.442 10.612 1.00 1.12 H new ATOM 0 HG SER A 36 -5.060 2.620 11.062 1.00 1.12 H new ATOM 595 N GLN A 37 -2.220 -1.046 9.343 1.00 0.94 N ATOM 596 CA GLN A 37 -1.062 -1.820 9.773 1.00 1.04 C ATOM 597 C GLN A 37 0.149 -1.529 8.879 1.00 0.87 C ATOM 598 O GLN A 37 1.263 -1.339 9.366 1.00 0.97 O ATOM 599 CB GLN A 37 -1.372 -3.326 9.779 1.00 1.27 C ATOM 600 CG GLN A 37 -2.589 -3.742 10.617 1.00 1.56 C ATOM 601 CD GLN A 37 -2.498 -3.210 12.038 1.00 1.44 C ATOM 602 OE1 GLN A 37 -3.157 -2.233 12.382 1.00 2.64 O ATOM 603 NE2 GLN A 37 -1.654 -3.839 12.845 1.00 2.01 N ATOM 0 H GLN A 37 -3.044 -1.612 9.138 1.00 0.94 H new ATOM 0 HA GLN A 37 -0.822 -1.518 10.792 1.00 1.04 H new ATOM 0 HB2 GLN A 37 -1.531 -3.652 8.751 1.00 1.27 H new ATOM 0 HB3 GLN A 37 -0.497 -3.859 10.150 1.00 1.27 H new ATOM 0 HG2 GLN A 37 -3.499 -3.371 10.147 1.00 1.56 H new ATOM 0 HG3 GLN A 37 -2.662 -4.829 10.639 1.00 1.56 H new ATOM 0 HE21 GLN A 37 -1.131 -4.647 12.507 1.00 2.01 H new ATOM 0 HE22 GLN A 37 -1.528 -3.515 13.804 1.00 2.01 H new ATOM 612 N TRP A 38 -0.077 -1.495 7.564 1.00 0.72 N ATOM 613 CA TRP A 38 0.939 -1.155 6.573 1.00 0.73 C ATOM 614 C TRP A 38 1.389 0.310 6.707 1.00 0.69 C ATOM 615 O TRP A 38 2.586 0.597 6.733 1.00 0.92 O ATOM 616 CB TRP A 38 0.400 -1.501 5.178 1.00 0.69 C ATOM 617 CG TRP A 38 0.036 -2.936 4.946 1.00 0.70 C ATOM 618 CD1 TRP A 38 0.438 -4.023 5.644 1.00 0.81 C ATOM 619 CD2 TRP A 38 -0.796 -3.445 3.875 1.00 0.58 C ATOM 620 NE1 TRP A 38 -0.081 -5.163 5.063 1.00 0.74 N ATOM 621 CE2 TRP A 38 -0.843 -4.863 3.952 1.00 0.60 C ATOM 622 CE3 TRP A 38 -1.467 -2.831 2.806 1.00 0.49 C ATOM 623 CZ2 TRP A 38 -1.529 -5.631 3.000 1.00 0.52 C ATOM 624 CZ3 TRP A 38 -2.123 -3.579 1.821 1.00 0.43 C ATOM 625 CH2 TRP A 38 -2.173 -4.982 1.930 1.00 0.44 C ATOM 0 H TRP A 38 -0.987 -1.707 7.154 1.00 0.72 H new ATOM 0 HA TRP A 38 1.840 -1.745 6.743 1.00 0.73 H new ATOM 0 HB2 TRP A 38 -0.482 -0.889 4.990 1.00 0.69 H new ATOM 0 HB3 TRP A 38 1.150 -1.214 4.440 1.00 0.69 H new ATOM 0 HD1 TRP A 38 1.068 -4.002 6.521 1.00 0.81 H new ATOM 0 HE1 TRP A 38 0.079 -6.108 5.411 1.00 0.74 H new ATOM 0 HE3 TRP A 38 -1.478 -1.753 2.742 1.00 0.49 H new ATOM 0 HZ2 TRP A 38 -1.563 -6.707 3.087 1.00 0.52 H new ATOM 0 HZ3 TRP A 38 -2.588 -3.083 0.982 1.00 0.43 H new ATOM 0 HH2 TRP A 38 -2.707 -5.561 1.191 1.00 0.44 H new ATOM 636 N GLU A 39 0.441 1.235 6.860 1.00 0.58 N ATOM 637 CA GLU A 39 0.675 2.656 7.097 1.00 0.86 C ATOM 638 C GLU A 39 1.551 2.896 8.332 1.00 0.82 C ATOM 639 O GLU A 39 2.421 3.763 8.312 1.00 1.06 O ATOM 640 CB GLU A 39 -0.664 3.414 7.174 1.00 1.28 C ATOM 641 CG GLU A 39 -0.963 4.307 5.960 1.00 1.29 C ATOM 642 CD GLU A 39 -1.117 3.587 4.624 1.00 2.39 C ATOM 643 OE1 GLU A 39 -0.089 3.098 4.108 1.00 3.98 O ATOM 644 OE2 GLU A 39 -2.167 3.780 3.978 1.00 3.04 O ATOM 0 H GLU A 39 -0.551 1.003 6.820 1.00 0.58 H new ATOM 0 HA GLU A 39 1.235 3.053 6.250 1.00 0.86 H new ATOM 0 HB2 GLU A 39 -1.471 2.690 7.283 1.00 1.28 H new ATOM 0 HB3 GLU A 39 -0.666 4.031 8.072 1.00 1.28 H new ATOM 0 HG2 GLU A 39 -1.880 4.862 6.159 1.00 1.29 H new ATOM 0 HG3 GLU A 39 -0.161 5.039 5.866 1.00 1.29 H new ATOM 651 N ARG A 40 1.328 2.139 9.408 1.00 0.78 N ATOM 652 CA ARG A 40 2.154 2.178 10.613 1.00 0.94 C ATOM 653 C ARG A 40 3.367 1.236 10.488 1.00 1.21 C ATOM 654 O ARG A 40 4.184 1.155 11.400 1.00 1.74 O ATOM 655 CB ARG A 40 1.286 1.845 11.843 1.00 1.65 C ATOM 656 CG ARG A 40 0.438 3.030 12.340 1.00 1.43 C ATOM 657 CD ARG A 40 -0.847 3.277 11.532 1.00 2.12 C ATOM 658 NE ARG A 40 -1.382 4.624 11.784 1.00 3.15 N ATOM 659 CZ ARG A 40 -2.178 5.289 10.929 1.00 4.66 C ATOM 660 NH1 ARG A 40 -2.862 4.629 9.992 1.00 5.33 N ATOM 661 NH2 ARG A 40 -2.284 6.619 11.010 1.00 6.14 N ATOM 0 H ARG A 40 0.558 1.473 9.466 1.00 0.78 H new ATOM 0 HA ARG A 40 2.555 3.183 10.740 1.00 0.94 H new ATOM 0 HB2 ARG A 40 0.625 1.014 11.596 1.00 1.65 H new ATOM 0 HB3 ARG A 40 1.933 1.507 12.653 1.00 1.65 H new ATOM 0 HG2 ARG A 40 0.169 2.857 13.382 1.00 1.43 H new ATOM 0 HG3 ARG A 40 1.048 3.933 12.314 1.00 1.43 H new ATOM 0 HD2 ARG A 40 -0.640 3.158 10.469 1.00 2.12 H new ATOM 0 HD3 ARG A 40 -1.595 2.530 11.796 1.00 2.12 H new ATOM 0 HE ARG A 40 -1.134 5.081 12.661 1.00 3.15 H new ATOM 0 HH11 ARG A 40 -2.782 3.615 9.922 1.00 5.33 H new ATOM 0 HH12 ARG A 40 -3.464 5.139 9.346 1.00 5.33 H new ATOM 0 HH21 ARG A 40 -1.761 7.130 11.721 1.00 6.14 H new ATOM 0 HH22 ARG A 40 -2.888 7.123 10.361 1.00 6.14 H new ATOM 675 N SER A 41 3.483 0.535 9.357 1.00 1.43 N ATOM 676 CA SER A 41 4.396 -0.562 9.071 1.00 2.20 C ATOM 677 C SER A 41 4.658 -1.481 10.258 1.00 1.74 C ATOM 678 O SER A 41 5.795 -1.875 10.510 1.00 2.11 O ATOM 679 CB SER A 41 5.662 -0.105 8.352 1.00 3.51 C ATOM 680 OG SER A 41 5.292 0.879 7.401 1.00 4.94 O ATOM 0 H SER A 41 2.889 0.742 8.554 1.00 1.43 H new ATOM 0 HA SER A 41 3.868 -1.197 8.360 1.00 2.20 H new ATOM 0 HB2 SER A 41 6.379 0.303 9.064 1.00 3.51 H new ATOM 0 HB3 SER A 41 6.147 -0.948 7.860 1.00 3.51 H new ATOM 0 HG SER A 41 4.349 0.763 7.160 1.00 4.94 H new ATOM 686 N GLU A 42 3.579 -1.862 10.940 1.00 1.30 N ATOM 687 CA GLU A 42 3.592 -2.915 11.943 1.00 1.46 C ATOM 688 C GLU A 42 3.399 -4.283 11.269 1.00 1.31 C ATOM 689 O GLU A 42 3.669 -5.315 11.879 1.00 1.50 O ATOM 690 CB GLU A 42 2.605 -2.589 13.079 1.00 1.78 C ATOM 691 CG GLU A 42 1.236 -2.067 12.625 1.00 1.89 C ATOM 692 CD GLU A 42 0.402 -1.588 13.809 1.00 1.85 C ATOM 693 OE1 GLU A 42 -0.145 -2.466 14.513 1.00 2.32 O ATOM 694 OE2 GLU A 42 0.317 -0.353 13.979 1.00 2.91 O ATOM 0 H GLU A 42 2.660 -1.439 10.806 1.00 1.30 H new ATOM 0 HA GLU A 42 4.564 -2.972 12.432 1.00 1.46 H new ATOM 0 HB2 GLU A 42 2.453 -3.488 13.676 1.00 1.78 H new ATOM 0 HB3 GLU A 42 3.061 -1.845 13.733 1.00 1.78 H new ATOM 0 HG2 GLU A 42 1.373 -1.248 11.919 1.00 1.89 H new ATOM 0 HG3 GLU A 42 0.701 -2.856 12.097 1.00 1.89 H new ATOM 701 N THR A 43 3.014 -4.293 9.985 1.00 1.37 N ATOM 702 CA THR A 43 3.244 -5.395 9.058 1.00 1.44 C ATOM 703 C THR A 43 3.613 -4.771 7.708 1.00 1.35 C ATOM 704 O THR A 43 3.468 -3.558 7.547 1.00 1.23 O ATOM 705 CB THR A 43 1.989 -6.276 8.934 1.00 1.52 C ATOM 706 OG1 THR A 43 0.875 -5.477 8.608 1.00 1.46 O ATOM 707 CG2 THR A 43 1.677 -7.038 10.224 1.00 1.70 C ATOM 0 H THR A 43 2.521 -3.510 9.557 1.00 1.37 H new ATOM 0 HA THR A 43 4.046 -6.041 9.415 1.00 1.44 H new ATOM 0 HB THR A 43 2.192 -7.004 8.149 1.00 1.52 H new ATOM 0 HG1 THR A 43 0.079 -6.043 8.528 1.00 1.46 H new ATOM 0 HG21 THR A 43 0.782 -7.644 10.081 1.00 1.70 H new ATOM 0 HG22 THR A 43 2.517 -7.685 10.477 1.00 1.70 H new ATOM 0 HG23 THR A 43 1.509 -6.328 11.034 1.00 1.70 H new ATOM 715 N GLU A 44 4.040 -5.590 6.741 1.00 1.46 N ATOM 716 CA GLU A 44 4.164 -5.233 5.333 1.00 1.40 C ATOM 717 C GLU A 44 3.417 -6.321 4.542 1.00 1.18 C ATOM 718 O GLU A 44 3.255 -7.424 5.067 1.00 1.31 O ATOM 719 CB GLU A 44 5.653 -5.124 4.947 1.00 1.94 C ATOM 720 CG GLU A 44 6.387 -4.073 5.803 1.00 2.70 C ATOM 721 CD GLU A 44 7.647 -3.507 5.147 1.00 3.58 C ATOM 722 OE1 GLU A 44 8.081 -4.030 4.098 1.00 4.17 O ATOM 723 OE2 GLU A 44 8.155 -2.483 5.655 1.00 4.43 O ATOM 0 H GLU A 44 4.318 -6.553 6.929 1.00 1.46 H new ATOM 0 HA GLU A 44 3.728 -4.259 5.110 1.00 1.40 H new ATOM 0 HB2 GLU A 44 6.133 -6.095 5.071 1.00 1.94 H new ATOM 0 HB3 GLU A 44 5.738 -4.859 3.893 1.00 1.94 H new ATOM 0 HG2 GLU A 44 5.702 -3.253 6.019 1.00 2.70 H new ATOM 0 HG3 GLU A 44 6.658 -4.522 6.759 1.00 2.70 H new ATOM 730 N PRO A 45 2.903 -6.034 3.334 1.00 1.00 N ATOM 731 CA PRO A 45 2.158 -7.000 2.535 1.00 0.81 C ATOM 732 C PRO A 45 3.061 -8.125 2.024 1.00 0.86 C ATOM 733 O PRO A 45 4.275 -7.959 1.920 1.00 1.00 O ATOM 734 CB PRO A 45 1.623 -6.209 1.342 1.00 0.87 C ATOM 735 CG PRO A 45 2.646 -5.089 1.182 1.00 1.11 C ATOM 736 CD PRO A 45 3.004 -4.767 2.631 1.00 1.13 C ATOM 0 HA PRO A 45 1.372 -7.466 3.129 1.00 0.81 H new ATOM 0 HB2 PRO A 45 1.558 -6.826 0.446 1.00 0.87 H new ATOM 0 HB3 PRO A 45 0.624 -5.818 1.533 1.00 0.87 H new ATOM 0 HG2 PRO A 45 3.516 -5.411 0.610 1.00 1.11 H new ATOM 0 HG3 PRO A 45 2.227 -4.226 0.665 1.00 1.11 H new ATOM 0 HD2 PRO A 45 4.009 -4.353 2.706 1.00 1.13 H new ATOM 0 HD3 PRO A 45 2.322 -4.027 3.051 1.00 1.13 H new ATOM 744 N ASN A 46 2.442 -9.242 1.634 1.00 0.84 N ATOM 745 CA ASN A 46 3.081 -10.356 0.940 1.00 0.93 C ATOM 746 C ASN A 46 2.557 -10.462 -0.487 1.00 0.92 C ATOM 747 O ASN A 46 1.575 -9.812 -0.828 1.00 0.85 O ATOM 748 CB ASN A 46 2.804 -11.662 1.693 1.00 0.94 C ATOM 749 CG ASN A 46 1.304 -11.949 1.747 1.00 0.93 C ATOM 750 OD1 ASN A 46 0.597 -11.385 2.577 1.00 1.49 O ATOM 751 ND2 ASN A 46 0.799 -12.780 0.845 1.00 1.72 N ATOM 0 H ASN A 46 1.448 -9.398 1.800 1.00 0.84 H new ATOM 0 HA ASN A 46 4.156 -10.179 0.906 1.00 0.93 H new ATOM 0 HB2 ASN A 46 3.319 -12.487 1.201 1.00 0.94 H new ATOM 0 HB3 ASN A 46 3.203 -11.595 2.705 1.00 0.94 H new ATOM 0 HD21 ASN A 46 -0.204 -12.966 0.828 1.00 1.72 H new ATOM 0 HD22 ASN A 46 1.413 -13.233 0.169 1.00 1.72 H new ATOM 758 N GLY A 47 3.238 -11.275 -1.301 1.00 1.03 N ATOM 759 CA GLY A 47 3.120 -11.388 -2.752 1.00 1.08 C ATOM 760 C GLY A 47 1.790 -10.911 -3.333 1.00 0.97 C ATOM 761 O GLY A 47 1.730 -9.867 -3.977 1.00 0.93 O ATOM 0 H GLY A 47 3.938 -11.918 -0.931 1.00 1.03 H new ATOM 0 HA2 GLY A 47 3.926 -10.816 -3.212 1.00 1.08 H new ATOM 0 HA3 GLY A 47 3.268 -12.431 -3.033 1.00 1.08 H new ATOM 765 N GLU A 48 0.726 -11.675 -3.112 1.00 0.96 N ATOM 766 CA GLU A 48 -0.596 -11.421 -3.673 1.00 0.93 C ATOM 767 C GLU A 48 -1.048 -10.001 -3.321 1.00 0.84 C ATOM 768 O GLU A 48 -1.462 -9.214 -4.176 1.00 0.85 O ATOM 769 CB GLU A 48 -1.629 -12.450 -3.166 1.00 0.97 C ATOM 770 CG GLU A 48 -1.081 -13.866 -2.917 1.00 1.81 C ATOM 771 CD GLU A 48 -0.408 -13.963 -1.555 1.00 2.98 C ATOM 772 OE1 GLU A 48 -1.142 -13.964 -0.542 1.00 3.40 O ATOM 773 OE2 GLU A 48 0.844 -13.884 -1.541 1.00 4.37 O ATOM 0 H GLU A 48 0.760 -12.508 -2.524 1.00 0.96 H new ATOM 0 HA GLU A 48 -0.529 -11.521 -4.756 1.00 0.93 H new ATOM 0 HB2 GLU A 48 -2.062 -12.078 -2.238 1.00 0.97 H new ATOM 0 HB3 GLU A 48 -2.439 -12.515 -3.892 1.00 0.97 H new ATOM 0 HG2 GLU A 48 -1.894 -14.589 -2.976 1.00 1.81 H new ATOM 0 HG3 GLU A 48 -0.366 -14.125 -3.698 1.00 1.81 H new ATOM 780 N ASN A 49 -0.949 -9.678 -2.031 1.00 0.77 N ATOM 781 CA ASN A 49 -1.325 -8.372 -1.517 1.00 0.66 C ATOM 782 C ASN A 49 -0.431 -7.300 -2.122 1.00 0.69 C ATOM 783 O ASN A 49 -0.938 -6.282 -2.562 1.00 0.78 O ATOM 784 CB ASN A 49 -1.291 -8.343 0.020 1.00 0.65 C ATOM 785 CG ASN A 49 -2.601 -8.801 0.661 1.00 0.92 C ATOM 786 OD1 ASN A 49 -2.977 -8.315 1.721 1.00 1.51 O ATOM 787 ND2 ASN A 49 -3.322 -9.721 0.029 1.00 0.88 N ATOM 0 H ASN A 49 -0.605 -10.320 -1.317 1.00 0.77 H new ATOM 0 HA ASN A 49 -2.354 -8.164 -1.811 1.00 0.66 H new ATOM 0 HB2 ASN A 49 -0.480 -8.981 0.371 1.00 0.65 H new ATOM 0 HB3 ASN A 49 -1.066 -7.330 0.353 1.00 0.65 H new ATOM 0 HD21 ASN A 49 -4.208 -10.036 0.425 1.00 0.88 H new ATOM 0 HD22 ASN A 49 -2.990 -10.112 -0.853 1.00 0.88 H new ATOM 794 N LEU A 50 0.882 -7.510 -2.186 1.00 0.70 N ATOM 795 CA LEU A 50 1.827 -6.588 -2.799 1.00 0.76 C ATOM 796 C LEU A 50 1.455 -6.333 -4.265 1.00 0.77 C ATOM 797 O LEU A 50 1.455 -5.188 -4.709 1.00 0.74 O ATOM 798 CB LEU A 50 3.241 -7.160 -2.626 1.00 0.84 C ATOM 799 CG LEU A 50 4.334 -6.247 -3.200 1.00 1.16 C ATOM 800 CD1 LEU A 50 4.339 -4.842 -2.587 1.00 1.19 C ATOM 801 CD2 LEU A 50 5.690 -6.898 -2.934 1.00 2.25 C ATOM 0 H LEU A 50 1.325 -8.345 -1.804 1.00 0.70 H new ATOM 0 HA LEU A 50 1.793 -5.615 -2.310 1.00 0.76 H new ATOM 0 HB2 LEU A 50 3.433 -7.324 -1.566 1.00 0.84 H new ATOM 0 HB3 LEU A 50 3.295 -8.133 -3.114 1.00 0.84 H new ATOM 0 HG LEU A 50 4.133 -6.130 -4.265 1.00 1.16 H new ATOM 0 HD11 LEU A 50 5.136 -4.251 -3.038 1.00 1.19 H new ATOM 0 HD12 LEU A 50 3.379 -4.360 -2.774 1.00 1.19 H new ATOM 0 HD13 LEU A 50 4.505 -4.915 -1.512 1.00 1.19 H new ATOM 0 HD21 LEU A 50 6.482 -6.265 -3.334 1.00 2.25 H new ATOM 0 HD22 LEU A 50 5.831 -7.020 -1.860 1.00 2.25 H new ATOM 0 HD23 LEU A 50 5.726 -7.874 -3.418 1.00 2.25 H new ATOM 813 N LEU A 51 1.097 -7.365 -5.028 1.00 0.83 N ATOM 814 CA LEU A 51 0.606 -7.195 -6.392 1.00 0.85 C ATOM 815 C LEU A 51 -0.686 -6.374 -6.404 1.00 0.82 C ATOM 816 O LEU A 51 -0.919 -5.585 -7.326 1.00 1.03 O ATOM 817 CB LEU A 51 0.382 -8.561 -7.054 1.00 0.91 C ATOM 818 CG LEU A 51 1.612 -9.051 -7.840 1.00 1.14 C ATOM 819 CD1 LEU A 51 2.851 -9.286 -6.970 1.00 1.70 C ATOM 820 CD2 LEU A 51 1.263 -10.352 -8.571 1.00 2.48 C ATOM 0 H LEU A 51 1.139 -8.336 -4.719 1.00 0.83 H new ATOM 0 HA LEU A 51 1.360 -6.653 -6.963 1.00 0.85 H new ATOM 0 HB2 LEU A 51 0.130 -9.294 -6.288 1.00 0.91 H new ATOM 0 HB3 LEU A 51 -0.473 -8.498 -7.728 1.00 0.91 H new ATOM 0 HG LEU A 51 1.866 -8.255 -8.540 1.00 1.14 H new ATOM 0 HD11 LEU A 51 3.675 -9.630 -7.595 1.00 1.70 H new ATOM 0 HD12 LEU A 51 3.132 -8.355 -6.479 1.00 1.70 H new ATOM 0 HD13 LEU A 51 2.628 -10.041 -6.216 1.00 1.70 H new ATOM 0 HD21 LEU A 51 2.132 -10.701 -9.128 1.00 2.48 H new ATOM 0 HD22 LEU A 51 0.970 -11.110 -7.845 1.00 2.48 H new ATOM 0 HD23 LEU A 51 0.438 -10.172 -9.261 1.00 2.48 H new ATOM 832 N ALA A 52 -1.569 -6.582 -5.428 1.00 0.65 N ATOM 833 CA ALA A 52 -2.761 -5.751 -5.281 1.00 0.58 C ATOM 834 C ALA A 52 -2.408 -4.287 -4.964 1.00 0.49 C ATOM 835 O ALA A 52 -2.916 -3.386 -5.625 1.00 0.51 O ATOM 836 CB ALA A 52 -3.725 -6.375 -4.272 1.00 0.62 C ATOM 0 H ALA A 52 -1.481 -7.319 -4.728 1.00 0.65 H new ATOM 0 HA ALA A 52 -3.280 -5.719 -6.239 1.00 0.58 H new ATOM 0 HB1 ALA A 52 -4.608 -5.744 -4.174 1.00 0.62 H new ATOM 0 HB2 ALA A 52 -4.023 -7.365 -4.618 1.00 0.62 H new ATOM 0 HB3 ALA A 52 -3.232 -6.462 -3.304 1.00 0.62 H new ATOM 842 N LEU A 53 -1.518 -4.044 -3.997 1.00 0.46 N ATOM 843 CA LEU A 53 -0.998 -2.734 -3.622 1.00 0.42 C ATOM 844 C LEU A 53 -0.451 -2.035 -4.865 1.00 0.45 C ATOM 845 O LEU A 53 -0.924 -0.977 -5.267 1.00 0.50 O ATOM 846 CB LEU A 53 0.158 -2.895 -2.610 1.00 0.48 C ATOM 847 CG LEU A 53 -0.054 -2.772 -1.112 1.00 0.61 C ATOM 848 CD1 LEU A 53 -1.027 -1.644 -0.762 1.00 2.08 C ATOM 849 CD2 LEU A 53 -0.357 -4.135 -0.520 1.00 2.54 C ATOM 0 H LEU A 53 -1.124 -4.795 -3.430 1.00 0.46 H new ATOM 0 HA LEU A 53 -1.803 -2.149 -3.176 1.00 0.42 H new ATOM 0 HB2 LEU A 53 0.592 -3.879 -2.785 1.00 0.48 H new ATOM 0 HB3 LEU A 53 0.916 -2.159 -2.880 1.00 0.48 H new ATOM 0 HG LEU A 53 0.867 -2.451 -0.625 1.00 0.61 H new ATOM 0 HD11 LEU A 53 -1.149 -1.592 0.320 1.00 2.08 H new ATOM 0 HD12 LEU A 53 -0.633 -0.696 -1.129 1.00 2.08 H new ATOM 0 HD13 LEU A 53 -1.993 -1.839 -1.227 1.00 2.08 H new ATOM 0 HD21 LEU A 53 -0.508 -4.039 0.555 1.00 2.54 H new ATOM 0 HD22 LEU A 53 -1.260 -4.538 -0.979 1.00 2.54 H new ATOM 0 HD23 LEU A 53 0.479 -4.808 -0.710 1.00 2.54 H new ATOM 861 N SER A 54 0.575 -2.637 -5.460 1.00 0.42 N ATOM 862 CA SER A 54 1.345 -2.055 -6.547 1.00 0.42 C ATOM 863 C SER A 54 0.439 -1.687 -7.719 1.00 0.45 C ATOM 864 O SER A 54 0.586 -0.628 -8.328 1.00 0.54 O ATOM 865 CB SER A 54 2.432 -3.047 -6.958 1.00 0.47 C ATOM 866 OG SER A 54 3.185 -3.400 -5.819 1.00 1.42 O ATOM 0 H SER A 54 0.899 -3.566 -5.190 1.00 0.42 H new ATOM 0 HA SER A 54 1.816 -1.130 -6.216 1.00 0.42 H new ATOM 0 HB2 SER A 54 1.983 -3.935 -7.403 1.00 0.47 H new ATOM 0 HB3 SER A 54 3.079 -2.604 -7.715 1.00 0.47 H new ATOM 0 HG SER A 54 2.750 -4.148 -5.358 1.00 1.42 H new ATOM 872 N LYS A 55 -0.527 -2.562 -8.002 1.00 0.43 N ATOM 873 CA LYS A 55 -1.574 -2.312 -8.972 1.00 0.44 C ATOM 874 C LYS A 55 -2.422 -1.114 -8.537 1.00 0.48 C ATOM 875 O LYS A 55 -2.528 -0.150 -9.292 1.00 0.57 O ATOM 876 CB LYS A 55 -2.371 -3.607 -9.126 1.00 0.49 C ATOM 877 CG LYS A 55 -3.449 -3.591 -10.207 1.00 1.93 C ATOM 878 CD LYS A 55 -4.289 -4.878 -10.159 1.00 2.47 C ATOM 879 CE LYS A 55 -3.465 -6.180 -10.219 1.00 3.46 C ATOM 880 NZ LYS A 55 -2.931 -6.613 -8.904 1.00 4.35 N ATOM 0 H LYS A 55 -0.598 -3.475 -7.553 1.00 0.43 H new ATOM 0 HA LYS A 55 -1.170 -2.041 -9.947 1.00 0.44 H new ATOM 0 HB2 LYS A 55 -1.675 -4.418 -9.343 1.00 0.49 H new ATOM 0 HB3 LYS A 55 -2.842 -3.839 -8.171 1.00 0.49 H new ATOM 0 HG2 LYS A 55 -4.095 -2.724 -10.070 1.00 1.93 H new ATOM 0 HG3 LYS A 55 -2.985 -3.490 -11.188 1.00 1.93 H new ATOM 0 HD2 LYS A 55 -4.879 -4.878 -9.243 1.00 2.47 H new ATOM 0 HD3 LYS A 55 -4.993 -4.869 -10.991 1.00 2.47 H new ATOM 0 HE2 LYS A 55 -4.089 -6.975 -10.627 1.00 3.46 H new ATOM 0 HE3 LYS A 55 -2.634 -6.041 -10.910 1.00 3.46 H new ATOM 0 HZ1 LYS A 55 -2.772 -7.641 -8.915 1.00 4.35 H new ATOM 0 HZ2 LYS A 55 -2.031 -6.126 -8.717 1.00 4.35 H new ATOM 0 HZ3 LYS A 55 -3.615 -6.376 -8.157 1.00 4.35 H new ATOM 894 N ALA A 56 -3.005 -1.145 -7.331 1.00 0.49 N ATOM 895 CA ALA A 56 -3.844 -0.069 -6.808 1.00 0.52 C ATOM 896 C ALA A 56 -3.165 1.297 -6.840 1.00 0.54 C ATOM 897 O ALA A 56 -3.807 2.330 -7.030 1.00 0.59 O ATOM 898 CB ALA A 56 -4.275 -0.405 -5.380 1.00 0.53 C ATOM 0 H ALA A 56 -2.903 -1.929 -6.687 1.00 0.49 H new ATOM 0 HA ALA A 56 -4.713 0.003 -7.462 1.00 0.52 H new ATOM 0 HB1 ALA A 56 -4.901 0.398 -4.990 1.00 0.53 H new ATOM 0 HB2 ALA A 56 -4.839 -1.337 -5.380 1.00 0.53 H new ATOM 0 HB3 ALA A 56 -3.392 -0.515 -4.750 1.00 0.53 H new ATOM 904 N LEU A 57 -1.856 1.269 -6.642 1.00 0.57 N ATOM 905 CA LEU A 57 -0.977 2.421 -6.535 1.00 0.53 C ATOM 906 C LEU A 57 -0.305 2.784 -7.868 1.00 0.57 C ATOM 907 O LEU A 57 0.371 3.814 -7.947 1.00 0.73 O ATOM 908 CB LEU A 57 0.064 2.104 -5.454 1.00 0.53 C ATOM 909 CG LEU A 57 -0.559 1.952 -4.053 1.00 0.60 C ATOM 910 CD1 LEU A 57 0.508 1.414 -3.102 1.00 0.84 C ATOM 911 CD2 LEU A 57 -1.122 3.260 -3.478 1.00 0.82 C ATOM 0 H LEU A 57 -1.350 0.389 -6.546 1.00 0.57 H new ATOM 0 HA LEU A 57 -1.564 3.298 -6.263 1.00 0.53 H new ATOM 0 HB2 LEU A 57 0.586 1.184 -5.717 1.00 0.53 H new ATOM 0 HB3 LEU A 57 0.811 2.898 -5.431 1.00 0.53 H new ATOM 0 HG LEU A 57 -1.401 1.268 -4.154 1.00 0.60 H new ATOM 0 HD11 LEU A 57 0.083 1.301 -2.105 1.00 0.84 H new ATOM 0 HD12 LEU A 57 0.859 0.446 -3.459 1.00 0.84 H new ATOM 0 HD13 LEU A 57 1.345 2.111 -3.062 1.00 0.84 H new ATOM 0 HD21 LEU A 57 -1.543 3.072 -2.490 1.00 0.82 H new ATOM 0 HD22 LEU A 57 -0.322 3.996 -3.397 1.00 0.82 H new ATOM 0 HD23 LEU A 57 -1.901 3.642 -4.138 1.00 0.82 H new ATOM 923 N GLN A 58 -0.472 1.959 -8.910 1.00 0.61 N ATOM 924 CA GLN A 58 0.262 2.040 -10.168 1.00 0.82 C ATOM 925 C GLN A 58 1.746 2.319 -9.911 1.00 0.82 C ATOM 926 O GLN A 58 2.229 3.427 -10.160 1.00 0.95 O ATOM 927 CB GLN A 58 -0.355 3.062 -11.138 1.00 1.13 C ATOM 928 CG GLN A 58 -1.818 2.768 -11.495 1.00 1.61 C ATOM 929 CD GLN A 58 -2.768 3.279 -10.419 1.00 1.44 C ATOM 930 OE1 GLN A 58 -2.863 4.480 -10.202 1.00 2.03 O ATOM 931 NE2 GLN A 58 -3.450 2.386 -9.718 1.00 2.76 N ATOM 0 H GLN A 58 -1.146 1.193 -8.894 1.00 0.61 H new ATOM 0 HA GLN A 58 0.183 1.070 -10.658 1.00 0.82 H new ATOM 0 HB2 GLN A 58 -0.291 4.055 -10.694 1.00 1.13 H new ATOM 0 HB3 GLN A 58 0.236 3.083 -12.054 1.00 1.13 H new ATOM 0 HG2 GLN A 58 -2.062 3.235 -12.449 1.00 1.61 H new ATOM 0 HG3 GLN A 58 -1.954 1.694 -11.622 1.00 1.61 H new ATOM 0 HE21 GLN A 58 -3.349 1.392 -9.923 1.00 2.76 H new ATOM 0 HE22 GLN A 58 -4.076 2.692 -8.973 1.00 2.76 H new ATOM 940 N CYS A 59 2.454 1.323 -9.381 1.00 0.87 N ATOM 941 CA CYS A 59 3.897 1.352 -9.165 1.00 1.08 C ATOM 942 C CYS A 59 4.415 -0.083 -9.277 1.00 1.10 C ATOM 943 O CYS A 59 3.610 -1.010 -9.363 1.00 1.03 O ATOM 944 CB CYS A 59 4.220 1.982 -7.801 1.00 1.10 C ATOM 945 SG CYS A 59 3.880 0.817 -6.464 1.00 0.90 S ATOM 0 H CYS A 59 2.025 0.448 -9.081 1.00 0.87 H new ATOM 0 HA CYS A 59 4.392 1.969 -9.915 1.00 1.08 H new ATOM 0 HB2 CYS A 59 5.268 2.281 -7.772 1.00 1.10 H new ATOM 0 HB3 CYS A 59 3.627 2.886 -7.662 1.00 1.10 H new ATOM 0 HG CYS A 59 4.705 -0.185 -6.541 1.00 0.90 H new ATOM 951 N SER A 60 5.733 -0.295 -9.292 1.00 1.27 N ATOM 952 CA SER A 60 6.302 -1.636 -9.350 1.00 1.26 C ATOM 953 C SER A 60 6.287 -2.288 -7.957 1.00 0.95 C ATOM 954 O SER A 60 6.318 -1.584 -6.945 1.00 0.99 O ATOM 955 CB SER A 60 7.702 -1.553 -9.972 1.00 1.58 C ATOM 956 OG SER A 60 8.410 -0.452 -9.442 1.00 1.70 O ATOM 0 H SER A 60 6.427 0.452 -9.264 1.00 1.27 H new ATOM 0 HA SER A 60 5.699 -2.284 -9.986 1.00 1.26 H new ATOM 0 HB2 SER A 60 8.250 -2.475 -9.776 1.00 1.58 H new ATOM 0 HB3 SER A 60 7.621 -1.455 -11.055 1.00 1.58 H new ATOM 0 HG SER A 60 9.302 -0.411 -9.846 1.00 1.70 H new ATOM 962 N PRO A 61 6.220 -3.629 -7.884 1.00 0.77 N ATOM 963 CA PRO A 61 6.202 -4.345 -6.619 1.00 0.58 C ATOM 964 C PRO A 61 7.554 -4.263 -5.922 1.00 0.79 C ATOM 965 O PRO A 61 7.608 -3.963 -4.730 1.00 0.89 O ATOM 966 CB PRO A 61 5.783 -5.779 -6.954 1.00 0.60 C ATOM 967 CG PRO A 61 6.221 -5.956 -8.409 1.00 0.65 C ATOM 968 CD PRO A 61 6.065 -4.553 -8.998 1.00 0.85 C ATOM 0 HA PRO A 61 5.499 -3.907 -5.910 1.00 0.58 H new ATOM 0 HB2 PRO A 61 6.270 -6.501 -6.299 1.00 0.60 H new ATOM 0 HB3 PRO A 61 4.708 -5.919 -6.840 1.00 0.60 H new ATOM 0 HG2 PRO A 61 7.250 -6.309 -8.479 1.00 0.65 H new ATOM 0 HG3 PRO A 61 5.598 -6.683 -8.931 1.00 0.65 H new ATOM 0 HD2 PRO A 61 6.816 -4.367 -9.766 1.00 0.85 H new ATOM 0 HD3 PRO A 61 5.090 -4.435 -9.470 1.00 0.85 H new ATOM 976 N ASP A 62 8.646 -4.505 -6.657 1.00 1.02 N ATOM 977 CA ASP A 62 9.981 -4.467 -6.071 1.00 1.55 C ATOM 978 C ASP A 62 10.247 -3.110 -5.428 1.00 1.51 C ATOM 979 O ASP A 62 10.794 -3.027 -4.337 1.00 1.73 O ATOM 980 CB ASP A 62 11.066 -4.765 -7.104 1.00 2.09 C ATOM 981 CG ASP A 62 12.423 -4.661 -6.421 1.00 4.03 C ATOM 982 OD1 ASP A 62 12.687 -5.461 -5.495 1.00 5.90 O ATOM 983 OD2 ASP A 62 13.214 -3.756 -6.766 1.00 4.25 O ATOM 0 H ASP A 62 8.627 -4.727 -7.652 1.00 1.02 H new ATOM 0 HA ASP A 62 10.017 -5.244 -5.308 1.00 1.55 H new ATOM 0 HB2 ASP A 62 10.928 -5.762 -7.522 1.00 2.09 H new ATOM 0 HB3 ASP A 62 11.004 -4.060 -7.933 1.00 2.09 H new ATOM 988 N TYR A 63 9.828 -2.040 -6.099 1.00 1.37 N ATOM 989 CA TYR A 63 9.923 -0.691 -5.577 1.00 1.40 C ATOM 990 C TYR A 63 9.331 -0.594 -4.171 1.00 1.06 C ATOM 991 O TYR A 63 9.989 -0.086 -3.269 1.00 1.34 O ATOM 992 CB TYR A 63 9.264 0.255 -6.588 1.00 1.56 C ATOM 993 CG TYR A 63 8.877 1.624 -6.077 1.00 1.49 C ATOM 994 CD1 TYR A 63 9.745 2.719 -6.191 1.00 2.61 C ATOM 995 CD2 TYR A 63 7.564 1.823 -5.618 1.00 1.97 C ATOM 996 CE1 TYR A 63 9.310 3.990 -5.779 1.00 2.49 C ATOM 997 CE2 TYR A 63 7.193 3.049 -5.049 1.00 2.11 C ATOM 998 CZ TYR A 63 8.106 4.112 -5.063 1.00 1.51 C ATOM 999 OH TYR A 63 7.773 5.300 -4.494 1.00 1.70 O ATOM 0 H TYR A 63 9.410 -2.092 -7.028 1.00 1.37 H new ATOM 0 HA TYR A 63 10.966 -0.395 -5.459 1.00 1.40 H new ATOM 0 HB2 TYR A 63 9.946 0.385 -7.429 1.00 1.56 H new ATOM 0 HB3 TYR A 63 8.368 -0.230 -6.976 1.00 1.56 H new ATOM 0 HD1 TYR A 63 10.739 2.587 -6.592 1.00 2.61 H new ATOM 0 HD2 TYR A 63 6.838 1.028 -5.704 1.00 1.97 H new ATOM 0 HE1 TYR A 63 9.896 4.867 -6.011 1.00 2.49 H new ATOM 0 HE2 TYR A 63 6.216 3.173 -4.605 1.00 2.11 H new ATOM 0 HH TYR A 63 8.551 5.896 -4.502 1.00 1.70 H new ATOM 1009 N LEU A 64 8.113 -1.082 -3.945 1.00 0.78 N ATOM 1010 CA LEU A 64 7.550 -1.075 -2.599 1.00 0.95 C ATOM 1011 C LEU A 64 8.244 -2.069 -1.676 1.00 1.30 C ATOM 1012 O LEU A 64 8.532 -1.719 -0.534 1.00 1.54 O ATOM 1013 CB LEU A 64 6.049 -1.337 -2.645 1.00 1.02 C ATOM 1014 CG LEU A 64 5.290 -0.108 -3.141 1.00 0.99 C ATOM 1015 CD1 LEU A 64 3.851 -0.538 -3.446 1.00 1.40 C ATOM 1016 CD2 LEU A 64 5.263 1.050 -2.135 1.00 1.25 C ATOM 0 H LEU A 64 7.507 -1.480 -4.663 1.00 0.78 H new ATOM 0 HA LEU A 64 7.722 -0.082 -2.183 1.00 0.95 H new ATOM 0 HB2 LEU A 64 5.845 -2.183 -3.301 1.00 1.02 H new ATOM 0 HB3 LEU A 64 5.694 -1.611 -1.651 1.00 1.02 H new ATOM 0 HG LEU A 64 5.809 0.265 -4.024 1.00 0.99 H new ATOM 0 HD11 LEU A 64 3.283 0.321 -3.803 1.00 1.40 H new ATOM 0 HD12 LEU A 64 3.858 -1.313 -4.212 1.00 1.40 H new ATOM 0 HD13 LEU A 64 3.388 -0.928 -2.540 1.00 1.40 H new ATOM 0 HD21 LEU A 64 4.707 1.886 -2.558 1.00 1.25 H new ATOM 0 HD22 LEU A 64 4.780 0.721 -1.215 1.00 1.25 H new ATOM 0 HD23 LEU A 64 6.283 1.366 -1.917 1.00 1.25 H new ATOM 1028 N LEU A 65 8.504 -3.295 -2.133 1.00 1.51 N ATOM 1029 CA LEU A 65 9.165 -4.302 -1.312 1.00 1.99 C ATOM 1030 C LEU A 65 10.467 -3.722 -0.766 1.00 2.34 C ATOM 1031 O LEU A 65 10.620 -3.556 0.443 1.00 2.82 O ATOM 1032 CB LEU A 65 9.393 -5.579 -2.138 1.00 2.02 C ATOM 1033 CG LEU A 65 9.958 -6.799 -1.386 1.00 2.18 C ATOM 1034 CD1 LEU A 65 11.458 -6.695 -1.083 1.00 3.29 C ATOM 1035 CD2 LEU A 65 9.178 -7.116 -0.105 1.00 3.04 C ATOM 0 H LEU A 65 8.264 -3.612 -3.072 1.00 1.51 H new ATOM 0 HA LEU A 65 8.539 -4.577 -0.463 1.00 1.99 H new ATOM 0 HB2 LEU A 65 8.443 -5.867 -2.588 1.00 2.02 H new ATOM 0 HB3 LEU A 65 10.073 -5.338 -2.955 1.00 2.02 H new ATOM 0 HG LEU A 65 9.828 -7.630 -2.079 1.00 2.18 H new ATOM 0 HD11 LEU A 65 11.785 -7.589 -0.552 1.00 3.29 H new ATOM 0 HD12 LEU A 65 12.012 -6.604 -2.017 1.00 3.29 H new ATOM 0 HD13 LEU A 65 11.644 -5.817 -0.464 1.00 3.29 H new ATOM 0 HD21 LEU A 65 9.619 -7.984 0.384 1.00 3.04 H new ATOM 0 HD22 LEU A 65 9.220 -6.260 0.568 1.00 3.04 H new ATOM 0 HD23 LEU A 65 8.139 -7.330 -0.355 1.00 3.04 H new ATOM 1047 N LYS A 66 11.368 -3.352 -1.676 1.00 2.26 N ATOM 1048 CA LYS A 66 12.700 -2.866 -1.380 1.00 2.63 C ATOM 1049 C LYS A 66 12.612 -1.478 -0.749 1.00 2.92 C ATOM 1050 O LYS A 66 13.386 -1.163 0.149 1.00 3.64 O ATOM 1051 CB LYS A 66 13.513 -2.894 -2.683 1.00 2.71 C ATOM 1052 CG LYS A 66 14.995 -2.590 -2.457 1.00 3.68 C ATOM 1053 CD LYS A 66 15.803 -2.673 -3.761 1.00 4.13 C ATOM 1054 CE LYS A 66 16.075 -4.104 -4.258 1.00 5.55 C ATOM 1055 NZ LYS A 66 15.069 -4.613 -5.215 1.00 6.04 N ATOM 0 H LYS A 66 11.174 -3.387 -2.677 1.00 2.26 H new ATOM 0 HA LYS A 66 13.210 -3.498 -0.652 1.00 2.63 H new ATOM 0 HB2 LYS A 66 13.414 -3.875 -3.148 1.00 2.71 H new ATOM 0 HB3 LYS A 66 13.099 -2.167 -3.381 1.00 2.71 H new ATOM 0 HG2 LYS A 66 15.100 -1.593 -2.028 1.00 3.68 H new ATOM 0 HG3 LYS A 66 15.403 -3.294 -1.732 1.00 3.68 H new ATOM 0 HD2 LYS A 66 15.269 -2.128 -4.539 1.00 4.13 H new ATOM 0 HD3 LYS A 66 16.757 -2.166 -3.615 1.00 4.13 H new ATOM 0 HE2 LYS A 66 17.057 -4.132 -4.730 1.00 5.55 H new ATOM 0 HE3 LYS A 66 16.115 -4.774 -3.399 1.00 5.55 H new ATOM 0 HZ1 LYS A 66 15.516 -5.300 -5.856 1.00 6.04 H new ATOM 0 HZ2 LYS A 66 14.297 -5.076 -4.694 1.00 6.04 H new ATOM 0 HZ3 LYS A 66 14.686 -3.821 -5.769 1.00 6.04 H new ATOM 1069 N GLY A 67 11.641 -0.673 -1.185 1.00 2.63 N ATOM 1070 CA GLY A 67 11.213 0.532 -0.510 1.00 3.40 C ATOM 1071 C GLY A 67 11.719 1.800 -1.174 1.00 2.89 C ATOM 1072 O GLY A 67 12.672 2.413 -0.700 1.00 3.34 O ATOM 0 H GLY A 67 11.122 -0.856 -2.044 1.00 2.63 H new ATOM 0 HA2 GLY A 67 10.124 0.556 -0.478 1.00 3.40 H new ATOM 0 HA3 GLY A 67 11.562 0.506 0.522 1.00 3.40 H new ATOM 1076 N ASP A 68 11.007 2.215 -2.224 1.00 2.27 N ATOM 1077 CA ASP A 68 11.147 3.517 -2.862 1.00 2.34 C ATOM 1078 C ASP A 68 12.597 3.881 -3.165 1.00 2.93 C ATOM 1079 O ASP A 68 13.229 4.646 -2.441 1.00 4.20 O ATOM 1080 CB ASP A 68 10.396 4.572 -2.032 1.00 3.75 C ATOM 1081 CG ASP A 68 10.531 5.990 -2.559 1.00 4.30 C ATOM 1082 OD1 ASP A 68 10.094 6.209 -3.709 1.00 4.77 O ATOM 1083 OD2 ASP A 68 11.026 6.833 -1.780 1.00 5.13 O ATOM 0 H ASP A 68 10.295 1.632 -2.665 1.00 2.27 H new ATOM 0 HA ASP A 68 10.684 3.478 -3.848 1.00 2.34 H new ATOM 0 HB2 ASP A 68 9.339 4.308 -1.999 1.00 3.75 H new ATOM 0 HB3 ASP A 68 10.764 4.541 -1.007 1.00 3.75 H new ATOM 1088 N LEU A 69 13.106 3.335 -4.271 1.00 3.36 N ATOM 1089 CA LEU A 69 14.416 3.678 -4.803 1.00 4.78 C ATOM 1090 C LEU A 69 14.334 4.298 -6.197 1.00 4.80 C ATOM 1091 O LEU A 69 15.028 5.276 -6.464 1.00 5.55 O ATOM 1092 CB LEU A 69 15.394 2.496 -4.713 1.00 6.63 C ATOM 1093 CG LEU A 69 15.200 1.334 -5.705 1.00 7.82 C ATOM 1094 CD1 LEU A 69 16.421 0.415 -5.593 1.00 9.45 C ATOM 1095 CD2 LEU A 69 13.926 0.516 -5.452 1.00 8.23 C ATOM 0 H LEU A 69 12.611 2.636 -4.825 1.00 3.36 H new ATOM 0 HA LEU A 69 14.830 4.460 -4.166 1.00 4.78 H new ATOM 0 HB2 LEU A 69 16.404 2.885 -4.844 1.00 6.63 H new ATOM 0 HB3 LEU A 69 15.337 2.089 -3.703 1.00 6.63 H new ATOM 0 HG LEU A 69 15.095 1.762 -6.702 1.00 7.82 H new ATOM 0 HD11 LEU A 69 16.313 -0.420 -6.285 1.00 9.45 H new ATOM 0 HD12 LEU A 69 17.322 0.976 -5.839 1.00 9.45 H new ATOM 0 HD13 LEU A 69 16.498 0.034 -4.575 1.00 9.45 H new ATOM 0 HD21 LEU A 69 13.855 -0.285 -6.188 1.00 8.23 H new ATOM 0 HD22 LEU A 69 13.962 0.086 -4.451 1.00 8.23 H new ATOM 0 HD23 LEU A 69 13.054 1.165 -5.537 1.00 8.23 H new ATOM 1107 N SER A 70 13.508 3.736 -7.085 1.00 4.89 N ATOM 1108 CA SER A 70 13.456 4.062 -8.512 1.00 6.08 C ATOM 1109 C SER A 70 12.412 3.171 -9.182 1.00 7.27 C ATOM 1110 O SER A 70 12.084 2.113 -8.648 1.00 8.09 O ATOM 1111 CB SER A 70 14.819 3.835 -9.196 1.00 7.44 C ATOM 1112 OG SER A 70 15.659 4.962 -9.052 1.00 7.74 O ATOM 0 H SER A 70 12.835 3.017 -6.820 1.00 4.89 H new ATOM 0 HA SER A 70 13.195 5.115 -8.614 1.00 6.08 H new ATOM 0 HB2 SER A 70 15.304 2.960 -8.764 1.00 7.44 H new ATOM 0 HB3 SER A 70 14.667 3.625 -10.255 1.00 7.44 H new ATOM 0 HG SER A 70 15.606 5.294 -8.131 1.00 7.74 H new ATOM 1118 N GLN A 71 11.897 3.598 -10.342 1.00 7.99 N ATOM 1119 CA GLN A 71 10.973 2.819 -11.169 1.00 9.79 C ATOM 1120 C GLN A 71 11.244 3.031 -12.663 1.00 10.68 C ATOM 1121 O GLN A 71 10.365 2.815 -13.493 1.00 11.98 O ATOM 1122 CB GLN A 71 9.521 3.198 -10.844 1.00 10.31 C ATOM 1123 CG GLN A 71 9.179 2.989 -9.369 1.00 10.16 C ATOM 1124 CD GLN A 71 7.683 3.126 -9.130 1.00 11.11 C ATOM 1125 OE1 GLN A 71 6.907 2.265 -9.529 1.00 12.32 O ATOM 1126 NE2 GLN A 71 7.254 4.210 -8.488 1.00 10.97 N ATOM 0 H GLN A 71 12.116 4.512 -10.738 1.00 7.99 H new ATOM 0 HA GLN A 71 11.132 1.765 -10.941 1.00 9.79 H new ATOM 0 HB2 GLN A 71 9.353 4.242 -11.108 1.00 10.31 H new ATOM 0 HB3 GLN A 71 8.847 2.601 -11.458 1.00 10.31 H new ATOM 0 HG2 GLN A 71 9.512 2.001 -9.051 1.00 10.16 H new ATOM 0 HG3 GLN A 71 9.716 3.717 -8.761 1.00 10.16 H new ATOM 0 HE21 GLN A 71 7.922 4.911 -8.167 1.00 10.97 H new ATOM 0 HE22 GLN A 71 6.257 4.340 -8.317 1.00 10.97 H new ATOM 1135 N THR A 72 12.443 3.497 -13.006 1.00 10.32 N ATOM 1136 CA THR A 72 12.741 4.091 -14.297 1.00 11.22 C ATOM 1137 C THR A 72 13.902 3.337 -14.938 1.00 12.14 C ATOM 1138 O THR A 72 15.051 3.674 -14.663 1.00 12.05 O ATOM 1139 CB THR A 72 13.120 5.555 -14.045 1.00 10.78 C ATOM 1140 OG1 THR A 72 14.065 5.597 -12.993 1.00 10.30 O ATOM 1141 CG2 THR A 72 11.902 6.391 -13.642 1.00 10.57 C ATOM 0 H THR A 72 13.247 3.469 -12.379 1.00 10.32 H new ATOM 0 HA THR A 72 11.886 4.036 -14.971 1.00 11.22 H new ATOM 0 HB THR A 72 13.530 5.970 -14.966 1.00 10.78 H new ATOM 0 HG1 THR A 72 14.807 4.989 -13.195 1.00 10.30 H new ATOM 0 HG21 THR A 72 12.209 7.423 -13.472 1.00 10.57 H new ATOM 0 HG22 THR A 72 11.160 6.360 -14.440 1.00 10.57 H new ATOM 0 HG23 THR A 72 11.469 5.986 -12.728 1.00 10.57 H new ATOM 1149 N ASN A 73 13.595 2.346 -15.784 1.00 13.41 N ATOM 1150 CA ASN A 73 14.577 1.543 -16.511 1.00 14.71 C ATOM 1151 C ASN A 73 15.528 0.841 -15.538 1.00 15.17 C ATOM 1152 O ASN A 73 16.600 1.364 -15.243 1.00 15.34 O ATOM 1153 CB ASN A 73 15.324 2.404 -17.544 1.00 15.13 C ATOM 1154 CG ASN A 73 16.288 1.577 -18.394 1.00 16.20 C ATOM 1155 OD1 ASN A 73 16.008 1.289 -19.552 1.00 17.05 O ATOM 1156 ND2 ASN A 73 17.429 1.190 -17.835 1.00 16.45 N ATOM 0 H ASN A 73 12.632 2.076 -15.985 1.00 13.41 H new ATOM 0 HA ASN A 73 14.055 0.763 -17.065 1.00 14.71 H new ATOM 0 HB2 ASN A 73 14.601 2.898 -18.194 1.00 15.13 H new ATOM 0 HB3 ASN A 73 15.878 3.189 -17.028 1.00 15.13 H new ATOM 0 HD21 ASN A 73 18.099 0.639 -18.372 1.00 16.45 H new ATOM 0 HD22 ASN A 73 17.636 1.444 -16.869 1.00 16.45 H new ATOM 1163 N VAL A 74 15.133 -0.351 -15.074 1.00 15.80 N ATOM 1164 CA VAL A 74 15.801 -1.120 -14.028 1.00 16.59 C ATOM 1165 C VAL A 74 15.510 -0.440 -12.686 1.00 15.90 C ATOM 1166 O VAL A 74 16.317 0.324 -12.164 1.00 15.55 O ATOM 1167 CB VAL A 74 17.299 -1.352 -14.330 1.00 17.27 C ATOM 1168 CG1 VAL A 74 17.945 -2.285 -13.301 1.00 18.23 C ATOM 1169 CG2 VAL A 74 17.491 -1.978 -15.720 1.00 18.33 C ATOM 0 H VAL A 74 14.304 -0.822 -15.435 1.00 15.80 H new ATOM 0 HA VAL A 74 15.403 -2.134 -13.983 1.00 16.59 H new ATOM 0 HB VAL A 74 17.776 -0.373 -14.288 1.00 17.27 H new ATOM 0 HG11 VAL A 74 18.998 -2.424 -13.547 1.00 18.23 H new ATOM 0 HG12 VAL A 74 17.859 -1.846 -12.307 1.00 18.23 H new ATOM 0 HG13 VAL A 74 17.438 -3.250 -13.316 1.00 18.23 H new ATOM 0 HG21 VAL A 74 18.554 -2.130 -15.907 1.00 18.33 H new ATOM 0 HG22 VAL A 74 16.974 -2.937 -15.762 1.00 18.33 H new ATOM 0 HG23 VAL A 74 17.081 -1.312 -16.479 1.00 18.33 H new ATOM 1179 N ALA A 75 14.309 -0.694 -12.148 1.00 16.07 N ATOM 1180 CA ALA A 75 13.892 -0.213 -10.832 1.00 15.88 C ATOM 1181 C ALA A 75 14.898 -0.620 -9.766 1.00 16.49 C ATOM 1182 O ALA A 75 15.370 0.171 -8.951 1.00 16.34 O ATOM 1183 CB ALA A 75 12.490 -0.744 -10.510 1.00 16.70 C ATOM 0 H ALA A 75 13.595 -1.246 -12.623 1.00 16.07 H new ATOM 0 HA ALA A 75 13.855 0.876 -10.844 1.00 15.88 H new ATOM 0 HB1 ALA A 75 12.181 -0.384 -9.529 1.00 16.70 H new ATOM 0 HB2 ALA A 75 11.786 -0.392 -11.264 1.00 16.70 H new ATOM 0 HB3 ALA A 75 12.505 -1.834 -10.509 1.00 16.70 H new ATOM 1189 N TYR A 76 15.207 -1.895 -9.870 1.00 17.50 N ATOM 1190 CA TYR A 76 16.409 -2.578 -9.458 1.00 18.55 C ATOM 1191 C TYR A 76 16.619 -3.649 -10.532 1.00 19.63 C ATOM 1192 O TYR A 76 17.674 -4.276 -10.542 1.00 20.45 O ATOM 1193 CB TYR A 76 16.220 -3.189 -8.069 1.00 19.39 C ATOM 1194 CG TYR A 76 17.501 -3.723 -7.462 1.00 20.33 C ATOM 1195 CD1 TYR A 76 18.449 -2.829 -6.931 1.00 20.08 C ATOM 1196 CD2 TYR A 76 17.767 -5.105 -7.462 1.00 21.68 C ATOM 1197 CE1 TYR A 76 19.640 -3.317 -6.366 1.00 21.20 C ATOM 1198 CE2 TYR A 76 18.949 -5.593 -6.879 1.00 22.73 C ATOM 1199 CZ TYR A 76 19.896 -4.699 -6.354 1.00 22.51 C ATOM 1200 OH TYR A 76 21.047 -5.179 -5.804 1.00 23.73 O ATOM 1201 OXT TYR A 76 15.759 -3.743 -11.416 1.00 19.68 O ATOM 0 H TYR A 76 14.547 -2.547 -10.293 1.00 17.50 H new ATOM 0 HA TYR A 76 17.273 -1.919 -9.375 1.00 18.55 H new ATOM 0 HB2 TYR A 76 15.799 -2.435 -7.404 1.00 19.39 H new ATOM 0 HB3 TYR A 76 15.493 -3.999 -8.133 1.00 19.39 H new ATOM 0 HD1 TYR A 76 18.261 -1.766 -6.958 1.00 20.08 H new ATOM 0 HD2 TYR A 76 17.063 -5.790 -7.910 1.00 21.68 H new ATOM 0 HE1 TYR A 76 20.358 -2.631 -5.941 1.00 21.20 H new ATOM 0 HE2 TYR A 76 19.129 -6.657 -6.835 1.00 22.73 H new ATOM 0 HH TYR A 76 21.063 -6.156 -5.879 1.00 23.73 H new TER 1211 TYR A 76