USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 606 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.0102 K(o=0.01,f=-0.67) USER MOD Single : A 6 TYR OH : rot 122:sc= 1.27 USER MOD Single : A 7 TYR OH : rot 108:sc= 1.17 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 60:sc= 0.0278 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -57:sc= 0.778 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -171:sc= -0.0208 (180deg=-0.161) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.0458 USER MOD Single : A 33 HIS : no HD1:sc=-0.00475 X(o=-0.0047,f=-0.31) USER MOD Single : A 37 ASN : amide:sc= 0 K(o=0,f=-2.2) USER MOD Single : A 38 GLN : amide:sc= 0.8 K(o=0.8,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 149:sc= -0.32! (180deg=-0.885!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.017) USER MOD Single : A 51 LYS NZ :NH3+ -99:sc= 1.28 (180deg=-0.673) USER MOD Single : A 54 TYR OH : rot 30:sc= 0.919 USER MOD Single : A 58 THR OG1 : rot -121:sc= 1.07 USER MOD Single : A 60 SER OG : rot 180:sc= -0.0799 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.352 K(o=-0.35,f=-0.95) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : +bothHN:sc= -1.44 K(o=-1.4,f=-5.8!) USER MOD Single : A 76 GLN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -1.271 17.877 4.712 1.00 10.08 N ATOM 2 CA ALA A 2 0.165 17.578 4.860 1.00 9.00 C ATOM 3 C ALA A 2 0.573 16.621 3.749 1.00 7.99 C ATOM 4 O ALA A 2 -0.302 16.130 3.040 1.00 8.39 O ATOM 5 CB ALA A 2 0.482 16.951 6.224 1.00 8.70 C ATOM 0 HA ALA A 2 0.724 18.512 4.794 1.00 9.00 H new ATOM 0 HB1 ALA A 2 1.551 16.747 6.291 1.00 8.70 H new ATOM 0 HB2 ALA A 2 0.194 17.641 7.017 1.00 8.70 H new ATOM 0 HB3 ALA A 2 -0.073 16.019 6.334 1.00 8.70 H new ATOM 13 N LYS A 3 1.866 16.324 3.592 1.00 7.14 N ATOM 14 CA LYS A 3 2.282 15.297 2.647 1.00 6.35 C ATOM 15 C LYS A 3 1.557 14.000 3.002 1.00 5.30 C ATOM 16 O LYS A 3 1.584 13.569 4.155 1.00 4.90 O ATOM 17 CB LYS A 3 3.788 15.039 2.697 1.00 6.17 C ATOM 18 CG LYS A 3 4.685 16.171 2.168 1.00 7.20 C ATOM 19 CD LYS A 3 5.050 17.238 3.206 1.00 8.14 C ATOM 20 CE LYS A 3 5.847 18.393 2.578 1.00 9.31 C ATOM 21 NZ LYS A 3 7.272 18.096 2.328 1.00 9.98 N ATOM 0 H LYS A 3 2.628 16.774 4.100 1.00 7.14 H new ATOM 0 HA LYS A 3 2.035 15.640 1.642 1.00 6.35 H new ATOM 0 HB2 LYS A 3 4.067 14.834 3.731 1.00 6.17 H new ATOM 0 HB3 LYS A 3 4.001 14.136 2.125 1.00 6.17 H new ATOM 0 HG2 LYS A 3 5.604 15.735 1.777 1.00 7.20 H new ATOM 0 HG3 LYS A 3 4.181 16.655 1.332 1.00 7.20 H new ATOM 0 HD2 LYS A 3 4.140 17.629 3.661 1.00 8.14 H new ATOM 0 HD3 LYS A 3 5.636 16.783 4.005 1.00 8.14 H new ATOM 0 HE2 LYS A 3 5.377 18.670 1.634 1.00 9.31 H new ATOM 0 HE3 LYS A 3 5.781 19.261 3.234 1.00 9.31 H new ATOM 0 HZ1 LYS A 3 7.731 18.928 1.905 1.00 9.98 H new ATOM 0 HZ2 LYS A 3 7.741 17.862 3.226 1.00 9.98 H new ATOM 0 HZ3 LYS A 3 7.349 17.289 1.676 1.00 9.98 H new ATOM 35 N GLN A 4 0.915 13.390 2.020 1.00 5.48 N ATOM 36 CA GLN A 4 0.265 12.106 2.204 1.00 4.98 C ATOM 37 C GLN A 4 1.362 11.049 2.191 1.00 3.55 C ATOM 38 O GLN A 4 1.913 10.741 1.137 1.00 3.73 O ATOM 39 CB GLN A 4 -0.795 11.867 1.122 1.00 6.42 C ATOM 40 CG GLN A 4 -1.600 10.594 1.429 1.00 6.86 C ATOM 41 CD GLN A 4 -2.654 10.283 0.373 1.00 8.16 C ATOM 42 OE1 GLN A 4 -2.786 10.990 -0.625 1.00 8.99 O ATOM 43 NE2 GLN A 4 -3.422 9.222 0.572 1.00 8.89 N ATOM 0 H GLN A 4 0.830 13.770 1.077 1.00 5.48 H new ATOM 0 HA GLN A 4 -0.272 12.066 3.152 1.00 4.98 H new ATOM 0 HB2 GLN A 4 -1.466 12.724 1.066 1.00 6.42 H new ATOM 0 HB3 GLN A 4 -0.315 11.775 0.148 1.00 6.42 H new ATOM 0 HG2 GLN A 4 -0.916 9.749 1.510 1.00 6.86 H new ATOM 0 HG3 GLN A 4 -2.087 10.704 2.398 1.00 6.86 H new ATOM 0 HE21 GLN A 4 -3.295 8.650 1.407 1.00 8.89 H new ATOM 0 HE22 GLN A 4 -4.140 8.977 -0.110 1.00 8.89 H new ATOM 52 N ASP A 5 1.695 10.510 3.362 1.00 2.92 N ATOM 53 CA ASP A 5 2.589 9.364 3.414 1.00 2.23 C ATOM 54 C ASP A 5 1.822 8.157 2.878 1.00 2.25 C ATOM 55 O ASP A 5 0.589 8.150 2.884 1.00 3.62 O ATOM 56 CB ASP A 5 3.117 9.124 4.835 1.00 3.32 C ATOM 57 CG ASP A 5 4.428 8.358 4.829 1.00 3.97 C ATOM 58 OD1 ASP A 5 4.566 7.392 4.049 1.00 4.02 O ATOM 59 OD2 ASP A 5 5.315 8.767 5.612 1.00 5.14 O ATOM 0 H ASP A 5 1.365 10.842 4.268 1.00 2.92 H new ATOM 0 HA ASP A 5 3.471 9.545 2.799 1.00 2.23 H new ATOM 0 HB2 ASP A 5 3.258 10.081 5.337 1.00 3.32 H new ATOM 0 HB3 ASP A 5 2.375 8.569 5.409 1.00 3.32 H new ATOM 64 N TYR A 6 2.547 7.152 2.419 1.00 1.31 N ATOM 65 CA TYR A 6 2.040 5.927 1.833 1.00 1.12 C ATOM 66 C TYR A 6 3.172 4.901 1.745 1.00 1.08 C ATOM 67 O TYR A 6 2.973 3.711 1.988 1.00 1.39 O ATOM 68 CB TYR A 6 1.299 6.196 0.508 1.00 1.24 C ATOM 69 CG TYR A 6 1.660 7.452 -0.273 1.00 1.77 C ATOM 70 CD1 TYR A 6 2.977 7.668 -0.714 1.00 3.26 C ATOM 71 CD2 TYR A 6 0.646 8.343 -0.675 1.00 2.68 C ATOM 72 CE1 TYR A 6 3.256 8.676 -1.651 1.00 4.63 C ATOM 73 CE2 TYR A 6 0.922 9.347 -1.620 1.00 3.66 C ATOM 74 CZ TYR A 6 2.212 9.466 -2.156 1.00 4.50 C ATOM 75 OH TYR A 6 2.424 10.224 -3.265 1.00 5.97 O ATOM 0 H TYR A 6 3.566 7.172 2.448 1.00 1.31 H new ATOM 0 HA TYR A 6 1.276 5.489 2.476 1.00 1.12 H new ATOM 0 HB2 TYR A 6 1.462 5.339 -0.145 1.00 1.24 H new ATOM 0 HB3 TYR A 6 0.231 6.233 0.725 1.00 1.24 H new ATOM 0 HD1 TYR A 6 3.779 7.055 -0.330 1.00 3.26 H new ATOM 0 HD2 TYR A 6 -0.346 8.255 -0.257 1.00 2.68 H new ATOM 0 HE1 TYR A 6 4.270 8.843 -1.982 1.00 4.63 H new ATOM 0 HE2 TYR A 6 0.142 10.025 -1.932 1.00 3.66 H new ATOM 0 HH TYR A 6 1.784 9.970 -3.962 1.00 5.97 H new ATOM 85 N TYR A 7 4.385 5.363 1.451 1.00 1.02 N ATOM 86 CA TYR A 7 5.567 4.521 1.448 1.00 1.10 C ATOM 87 C TYR A 7 5.811 3.961 2.852 1.00 1.16 C ATOM 88 O TYR A 7 6.155 2.790 2.991 1.00 1.24 O ATOM 89 CB TYR A 7 6.773 5.290 0.892 1.00 1.23 C ATOM 90 CG TYR A 7 7.053 6.610 1.580 1.00 2.78 C ATOM 91 CD1 TYR A 7 6.409 7.783 1.144 1.00 3.89 C ATOM 92 CD2 TYR A 7 7.866 6.645 2.727 1.00 4.12 C ATOM 93 CE1 TYR A 7 6.468 8.949 1.924 1.00 5.57 C ATOM 94 CE2 TYR A 7 7.937 7.816 3.496 1.00 5.90 C ATOM 95 CZ TYR A 7 7.163 8.933 3.144 1.00 6.47 C ATOM 96 OH TYR A 7 7.081 10.006 3.977 1.00 8.34 O ATOM 0 H TYR A 7 4.571 6.336 1.208 1.00 1.02 H new ATOM 0 HA TYR A 7 5.411 3.670 0.786 1.00 1.10 H new ATOM 0 HB2 TYR A 7 7.658 4.659 0.973 1.00 1.23 H new ATOM 0 HB3 TYR A 7 6.610 5.476 -0.170 1.00 1.23 H new ATOM 0 HD1 TYR A 7 5.869 7.786 0.209 1.00 3.89 H new ATOM 0 HD2 TYR A 7 8.434 5.773 3.015 1.00 4.12 H new ATOM 0 HE1 TYR A 7 5.982 9.853 1.588 1.00 5.57 H new ATOM 0 HE2 TYR A 7 8.586 7.858 4.358 1.00 5.90 H new ATOM 0 HH TYR A 7 6.536 9.773 4.758 1.00 8.34 H new ATOM 106 N GLU A 8 5.600 4.743 3.912 1.00 1.20 N ATOM 107 CA GLU A 8 5.801 4.299 5.260 1.00 1.30 C ATOM 108 C GLU A 8 4.648 3.395 5.685 1.00 1.14 C ATOM 109 O GLU A 8 4.819 2.483 6.493 1.00 1.20 O ATOM 110 CB GLU A 8 5.826 5.583 6.072 1.00 1.55 C ATOM 111 CG GLU A 8 6.621 5.435 7.342 1.00 2.17 C ATOM 112 CD GLU A 8 8.110 5.322 7.113 1.00 1.86 C ATOM 113 OE1 GLU A 8 8.776 6.376 7.059 1.00 3.08 O ATOM 114 OE2 GLU A 8 8.618 4.184 7.053 1.00 2.31 O ATOM 0 H GLU A 8 5.282 5.709 3.840 1.00 1.20 H new ATOM 0 HA GLU A 8 6.713 3.716 5.392 1.00 1.30 H new ATOM 0 HB2 GLU A 8 6.253 6.384 5.469 1.00 1.55 H new ATOM 0 HB3 GLU A 8 4.805 5.877 6.316 1.00 1.55 H new ATOM 0 HG2 GLU A 8 6.425 6.292 7.986 1.00 2.17 H new ATOM 0 HG3 GLU A 8 6.276 4.550 7.876 1.00 2.17 H new ATOM 121 N ILE A 9 3.465 3.662 5.134 1.00 1.00 N ATOM 122 CA ILE A 9 2.252 2.930 5.447 1.00 0.98 C ATOM 123 C ILE A 9 2.488 1.445 5.190 1.00 0.99 C ATOM 124 O ILE A 9 2.267 0.635 6.090 1.00 1.14 O ATOM 125 CB ILE A 9 1.023 3.510 4.721 1.00 0.94 C ATOM 126 CG1 ILE A 9 0.832 4.968 5.180 1.00 1.12 C ATOM 127 CG2 ILE A 9 -0.241 2.680 4.998 1.00 1.05 C ATOM 128 CD1 ILE A 9 -0.453 5.611 4.655 1.00 1.09 C ATOM 0 H ILE A 9 3.327 4.405 4.449 1.00 1.00 H new ATOM 0 HA ILE A 9 2.013 3.044 6.504 1.00 0.98 H new ATOM 0 HB ILE A 9 1.191 3.476 3.645 1.00 0.94 H new ATOM 0 HG12 ILE A 9 0.825 4.999 6.270 1.00 1.12 H new ATOM 0 HG13 ILE A 9 1.686 5.559 4.849 1.00 1.12 H new ATOM 0 HG21 ILE A 9 -1.087 3.119 4.470 1.00 1.05 H new ATOM 0 HG22 ILE A 9 -0.088 1.658 4.652 1.00 1.05 H new ATOM 0 HG23 ILE A 9 -0.445 2.674 6.069 1.00 1.05 H new ATOM 0 HD11 ILE A 9 -0.521 6.637 5.018 1.00 1.09 H new ATOM 0 HD12 ILE A 9 -0.440 5.612 3.565 1.00 1.09 H new ATOM 0 HD13 ILE A 9 -1.314 5.043 5.007 1.00 1.09 H new ATOM 140 N LEU A 10 2.968 1.077 3.997 1.00 0.94 N ATOM 141 CA LEU A 10 3.443 -0.278 3.778 1.00 1.07 C ATOM 142 C LEU A 10 4.822 -0.502 4.388 1.00 1.23 C ATOM 143 O LEU A 10 5.148 -1.614 4.798 1.00 1.48 O ATOM 144 CB LEU A 10 3.312 -0.744 2.322 1.00 1.13 C ATOM 145 CG LEU A 10 2.585 0.174 1.330 1.00 1.20 C ATOM 146 CD1 LEU A 10 2.551 -0.518 -0.034 1.00 1.51 C ATOM 147 CD2 LEU A 10 1.126 0.374 1.762 1.00 2.67 C ATOM 0 H LEU A 10 3.034 1.692 3.186 1.00 0.94 H new ATOM 0 HA LEU A 10 2.769 -0.939 4.323 1.00 1.07 H new ATOM 0 HB2 LEU A 10 4.316 -0.921 1.937 1.00 1.13 H new ATOM 0 HB3 LEU A 10 2.798 -1.705 2.325 1.00 1.13 H new ATOM 0 HG LEU A 10 3.104 1.132 1.292 1.00 1.20 H new ATOM 0 HD11 LEU A 10 2.037 0.120 -0.753 1.00 1.51 H new ATOM 0 HD12 LEU A 10 3.570 -0.701 -0.374 1.00 1.51 H new ATOM 0 HD13 LEU A 10 2.021 -1.467 0.052 1.00 1.51 H new ATOM 0 HD21 LEU A 10 0.622 1.027 1.050 1.00 2.67 H new ATOM 0 HD22 LEU A 10 0.620 -0.591 1.791 1.00 2.67 H new ATOM 0 HD23 LEU A 10 1.099 0.828 2.753 1.00 2.67 H new ATOM 159 N GLY A 11 5.641 0.537 4.486 1.00 1.30 N ATOM 160 CA GLY A 11 6.964 0.446 5.070 1.00 1.52 C ATOM 161 C GLY A 11 7.854 -0.147 3.998 1.00 1.48 C ATOM 162 O GLY A 11 8.266 -1.309 4.074 1.00 1.57 O ATOM 0 H GLY A 11 5.400 1.472 4.158 1.00 1.30 H new ATOM 0 HA2 GLY A 11 7.324 1.428 5.376 1.00 1.52 H new ATOM 0 HA3 GLY A 11 6.955 -0.182 5.961 1.00 1.52 H new ATOM 166 N VAL A 12 8.049 0.638 2.946 1.00 1.45 N ATOM 167 CA VAL A 12 8.636 0.236 1.688 1.00 1.50 C ATOM 168 C VAL A 12 9.315 1.470 1.095 1.00 1.80 C ATOM 169 O VAL A 12 9.191 2.560 1.654 1.00 1.87 O ATOM 170 CB VAL A 12 7.517 -0.374 0.825 1.00 1.38 C ATOM 171 CG1 VAL A 12 6.374 0.600 0.523 1.00 1.56 C ATOM 172 CG2 VAL A 12 8.039 -0.974 -0.474 1.00 1.54 C ATOM 0 H VAL A 12 7.786 1.623 2.955 1.00 1.45 H new ATOM 0 HA VAL A 12 9.404 -0.533 1.775 1.00 1.50 H new ATOM 0 HB VAL A 12 7.110 -1.177 1.440 1.00 1.38 H new ATOM 0 HG11 VAL A 12 5.623 0.101 -0.089 1.00 1.56 H new ATOM 0 HG12 VAL A 12 5.920 0.929 1.458 1.00 1.56 H new ATOM 0 HG13 VAL A 12 6.765 1.464 -0.015 1.00 1.56 H new ATOM 0 HG21 VAL A 12 7.207 -1.390 -1.043 1.00 1.54 H new ATOM 0 HG22 VAL A 12 8.529 -0.198 -1.062 1.00 1.54 H new ATOM 0 HG23 VAL A 12 8.755 -1.764 -0.248 1.00 1.54 H new ATOM 182 N SER A 13 10.082 1.298 0.018 1.00 2.09 N ATOM 183 CA SER A 13 10.960 2.356 -0.457 1.00 2.44 C ATOM 184 C SER A 13 10.194 3.644 -0.775 1.00 2.51 C ATOM 185 O SER A 13 9.035 3.621 -1.193 1.00 2.82 O ATOM 186 CB SER A 13 11.837 1.879 -1.620 1.00 2.82 C ATOM 187 OG SER A 13 12.983 2.700 -1.724 1.00 3.54 O ATOM 0 H SER A 13 10.110 0.441 -0.535 1.00 2.09 H new ATOM 0 HA SER A 13 11.638 2.608 0.359 1.00 2.44 H new ATOM 0 HB2 SER A 13 12.134 0.842 -1.462 1.00 2.82 H new ATOM 0 HB3 SER A 13 11.271 1.910 -2.551 1.00 2.82 H new ATOM 0 HG SER A 13 13.541 2.390 -2.468 1.00 3.54 H new ATOM 193 N LYS A 14 10.877 4.765 -0.556 1.00 2.43 N ATOM 194 CA LYS A 14 10.300 6.089 -0.414 1.00 2.40 C ATOM 195 C LYS A 14 9.458 6.471 -1.626 1.00 2.72 C ATOM 196 O LYS A 14 8.394 7.072 -1.476 1.00 3.22 O ATOM 197 CB LYS A 14 11.418 7.105 -0.158 1.00 2.51 C ATOM 198 CG LYS A 14 12.230 6.719 1.086 1.00 2.49 C ATOM 199 CD LYS A 14 13.274 7.787 1.409 1.00 3.18 C ATOM 200 CE LYS A 14 12.648 9.088 1.931 1.00 4.24 C ATOM 201 NZ LYS A 14 13.585 9.852 2.776 1.00 4.82 N ATOM 0 H LYS A 14 11.893 4.770 -0.470 1.00 2.43 H new ATOM 0 HA LYS A 14 9.623 6.087 0.440 1.00 2.40 H new ATOM 0 HB2 LYS A 14 12.076 7.156 -1.026 1.00 2.51 H new ATOM 0 HB3 LYS A 14 10.989 8.098 -0.024 1.00 2.51 H new ATOM 0 HG2 LYS A 14 11.561 6.590 1.937 1.00 2.49 H new ATOM 0 HG3 LYS A 14 12.723 5.761 0.921 1.00 2.49 H new ATOM 0 HD2 LYS A 14 13.968 7.398 2.154 1.00 3.18 H new ATOM 0 HD3 LYS A 14 13.857 8.003 0.513 1.00 3.18 H new ATOM 0 HE2 LYS A 14 12.336 9.704 1.088 1.00 4.24 H new ATOM 0 HE3 LYS A 14 11.751 8.854 2.504 1.00 4.24 H new ATOM 0 HZ1 LYS A 14 13.123 10.723 3.107 1.00 4.82 H new ATOM 0 HZ2 LYS A 14 13.864 9.275 3.595 1.00 4.82 H new ATOM 0 HZ3 LYS A 14 14.430 10.098 2.222 1.00 4.82 H new ATOM 215 N THR A 15 9.932 6.141 -2.823 1.00 2.75 N ATOM 216 CA THR A 15 9.148 6.249 -4.035 1.00 3.06 C ATOM 217 C THR A 15 9.245 4.926 -4.790 1.00 2.89 C ATOM 218 O THR A 15 9.518 4.913 -5.988 1.00 3.18 O ATOM 219 CB THR A 15 9.601 7.474 -4.846 1.00 3.74 C ATOM 220 OG1 THR A 15 10.953 7.395 -5.252 1.00 3.87 O ATOM 221 CG2 THR A 15 9.466 8.747 -4.009 1.00 4.13 C ATOM 0 H THR A 15 10.878 5.790 -2.974 1.00 2.75 H new ATOM 0 HA THR A 15 8.093 6.418 -3.818 1.00 3.06 H new ATOM 0 HB THR A 15 8.960 7.497 -5.727 1.00 3.74 H new ATOM 0 HG1 THR A 15 11.081 6.600 -5.810 1.00 3.87 H new ATOM 0 HG21 THR A 15 9.791 9.605 -4.597 1.00 4.13 H new ATOM 0 HG22 THR A 15 8.425 8.881 -3.716 1.00 4.13 H new ATOM 0 HG23 THR A 15 10.086 8.663 -3.117 1.00 4.13 H new ATOM 229 N ALA A 16 9.021 3.814 -4.085 1.00 2.56 N ATOM 230 CA ALA A 16 9.074 2.471 -4.648 1.00 2.49 C ATOM 231 C ALA A 16 8.309 2.378 -5.969 1.00 2.51 C ATOM 232 O ALA A 16 7.277 3.032 -6.147 1.00 2.58 O ATOM 233 CB ALA A 16 8.473 1.484 -3.647 1.00 2.53 C ATOM 0 H ALA A 16 8.794 3.827 -3.091 1.00 2.56 H new ATOM 0 HA ALA A 16 10.118 2.229 -4.847 1.00 2.49 H new ATOM 0 HB1 ALA A 16 8.510 0.477 -4.062 1.00 2.53 H new ATOM 0 HB2 ALA A 16 9.043 1.515 -2.719 1.00 2.53 H new ATOM 0 HB3 ALA A 16 7.437 1.756 -3.445 1.00 2.53 H new ATOM 239 N GLU A 17 8.814 1.595 -6.920 1.00 2.53 N ATOM 240 CA GLU A 17 8.048 1.112 -8.033 1.00 2.51 C ATOM 241 C GLU A 17 6.966 0.174 -7.499 1.00 2.17 C ATOM 242 O GLU A 17 7.159 -0.508 -6.487 1.00 1.97 O ATOM 243 CB GLU A 17 9.001 0.368 -8.978 1.00 2.64 C ATOM 244 CG GLU A 17 8.342 0.209 -10.340 1.00 2.91 C ATOM 245 CD GLU A 17 9.197 -0.588 -11.292 1.00 2.66 C ATOM 246 OE1 GLU A 17 10.221 -0.037 -11.745 1.00 3.25 O ATOM 247 OE2 GLU A 17 8.836 -1.746 -11.573 1.00 3.13 O ATOM 0 H GLU A 17 9.785 1.281 -6.926 1.00 2.53 H new ATOM 0 HA GLU A 17 7.570 1.927 -8.577 1.00 2.51 H new ATOM 0 HB2 GLU A 17 9.936 0.919 -9.077 1.00 2.64 H new ATOM 0 HB3 GLU A 17 9.249 -0.610 -8.566 1.00 2.64 H new ATOM 0 HG2 GLU A 17 7.377 -0.284 -10.220 1.00 2.91 H new ATOM 0 HG3 GLU A 17 8.147 1.193 -10.765 1.00 2.91 H new ATOM 254 N GLU A 18 5.881 0.062 -8.262 1.00 2.14 N ATOM 255 CA GLU A 18 4.754 -0.795 -7.952 1.00 1.90 C ATOM 256 C GLU A 18 5.240 -2.229 -7.711 1.00 1.63 C ATOM 257 O GLU A 18 4.650 -2.972 -6.932 1.00 1.43 O ATOM 258 CB GLU A 18 3.817 -0.806 -9.171 1.00 1.98 C ATOM 259 CG GLU A 18 2.446 -1.412 -8.834 1.00 3.02 C ATOM 260 CD GLU A 18 2.032 -2.487 -9.808 1.00 4.06 C ATOM 261 OE1 GLU A 18 2.843 -3.393 -10.103 1.00 4.90 O ATOM 262 OE2 GLU A 18 0.876 -2.434 -10.277 1.00 4.76 O ATOM 0 H GLU A 18 5.765 0.580 -9.133 1.00 2.14 H new ATOM 0 HA GLU A 18 4.245 -0.427 -7.061 1.00 1.90 H new ATOM 0 HB2 GLU A 18 3.684 0.212 -9.536 1.00 1.98 H new ATOM 0 HB3 GLU A 18 4.278 -1.376 -9.978 1.00 1.98 H new ATOM 0 HG2 GLU A 18 2.475 -1.830 -7.828 1.00 3.02 H new ATOM 0 HG3 GLU A 18 1.695 -0.622 -8.829 1.00 3.02 H new ATOM 269 N ARG A 19 6.320 -2.634 -8.373 1.00 1.70 N ATOM 270 CA ARG A 19 6.880 -3.957 -8.197 1.00 1.61 C ATOM 271 C ARG A 19 7.151 -4.257 -6.723 1.00 1.52 C ATOM 272 O ARG A 19 6.763 -5.309 -6.213 1.00 1.48 O ATOM 273 CB ARG A 19 8.160 -4.086 -9.027 1.00 1.85 C ATOM 274 CG ARG A 19 8.292 -5.532 -9.485 1.00 1.91 C ATOM 275 CD ARG A 19 9.590 -5.743 -10.257 1.00 2.55 C ATOM 276 NE ARG A 19 9.452 -6.935 -11.095 1.00 2.47 N ATOM 277 CZ ARG A 19 10.413 -7.779 -11.475 1.00 2.96 C ATOM 278 NH1 ARG A 19 11.671 -7.609 -11.072 1.00 3.48 N ATOM 279 NH2 ARG A 19 10.056 -8.806 -12.242 1.00 3.71 N ATOM 0 H ARG A 19 6.825 -2.052 -9.042 1.00 1.70 H new ATOM 0 HA ARG A 19 6.154 -4.691 -8.546 1.00 1.61 H new ATOM 0 HB2 ARG A 19 8.123 -3.418 -9.887 1.00 1.85 H new ATOM 0 HB3 ARG A 19 9.027 -3.795 -8.434 1.00 1.85 H new ATOM 0 HG2 ARG A 19 8.267 -6.195 -8.620 1.00 1.91 H new ATOM 0 HG3 ARG A 19 7.443 -5.797 -10.115 1.00 1.91 H new ATOM 0 HD2 ARG A 19 9.808 -4.871 -10.874 1.00 2.55 H new ATOM 0 HD3 ARG A 19 10.425 -5.862 -9.566 1.00 2.55 H new ATOM 0 HE ARG A 19 8.511 -7.145 -11.427 1.00 2.47 H new ATOM 0 HH11 ARG A 19 11.910 -6.825 -10.465 1.00 3.48 H new ATOM 0 HH12 ARG A 19 12.395 -8.262 -11.371 1.00 3.48 H new ATOM 0 HH21 ARG A 19 9.080 -8.923 -12.516 1.00 3.71 H new ATOM 0 HH22 ARG A 19 10.758 -9.476 -12.556 1.00 3.71 H new ATOM 293 N GLU A 20 7.825 -3.341 -6.028 1.00 1.57 N ATOM 294 CA GLU A 20 8.176 -3.568 -4.640 1.00 1.48 C ATOM 295 C GLU A 20 6.933 -3.353 -3.775 1.00 1.30 C ATOM 296 O GLU A 20 6.718 -4.066 -2.796 1.00 1.17 O ATOM 297 CB GLU A 20 9.356 -2.688 -4.230 1.00 1.69 C ATOM 298 CG GLU A 20 9.797 -3.067 -2.817 1.00 1.62 C ATOM 299 CD GLU A 20 11.168 -2.536 -2.497 1.00 2.08 C ATOM 300 OE1 GLU A 20 12.133 -3.202 -2.930 1.00 2.11 O ATOM 301 OE2 GLU A 20 11.283 -1.501 -1.807 1.00 3.25 O ATOM 0 H GLU A 20 8.133 -2.445 -6.405 1.00 1.57 H new ATOM 0 HA GLU A 20 8.509 -4.596 -4.494 1.00 1.48 H new ATOM 0 HB2 GLU A 20 10.182 -2.818 -4.929 1.00 1.69 H new ATOM 0 HB3 GLU A 20 9.071 -1.637 -4.265 1.00 1.69 H new ATOM 0 HG2 GLU A 20 9.079 -2.677 -2.096 1.00 1.62 H new ATOM 0 HG3 GLU A 20 9.795 -4.152 -2.715 1.00 1.62 H new ATOM 308 N ILE A 21 6.065 -2.420 -4.167 1.00 1.32 N ATOM 309 CA ILE A 21 4.765 -2.257 -3.531 1.00 1.21 C ATOM 310 C ILE A 21 4.020 -3.586 -3.537 1.00 1.02 C ATOM 311 O ILE A 21 3.370 -3.934 -2.555 1.00 0.98 O ATOM 312 CB ILE A 21 3.962 -1.166 -4.260 1.00 1.33 C ATOM 313 CG1 ILE A 21 4.664 0.193 -4.224 1.00 1.45 C ATOM 314 CG2 ILE A 21 2.531 -1.032 -3.747 1.00 1.32 C ATOM 315 CD1 ILE A 21 4.886 0.660 -2.794 1.00 1.18 C ATOM 0 H ILE A 21 6.244 -1.764 -4.927 1.00 1.32 H new ATOM 0 HA ILE A 21 4.899 -1.945 -2.495 1.00 1.21 H new ATOM 0 HB ILE A 21 3.908 -1.498 -5.297 1.00 1.33 H new ATOM 0 HG12 ILE A 21 5.622 0.124 -4.740 1.00 1.45 H new ATOM 0 HG13 ILE A 21 4.065 0.929 -4.761 1.00 1.45 H new ATOM 0 HG21 ILE A 21 2.018 -0.246 -4.301 1.00 1.32 H new ATOM 0 HG22 ILE A 21 2.005 -1.977 -3.885 1.00 1.32 H new ATOM 0 HG23 ILE A 21 2.547 -0.777 -2.687 1.00 1.32 H new ATOM 0 HD11 ILE A 21 5.387 1.628 -2.801 1.00 1.18 H new ATOM 0 HD12 ILE A 21 3.925 0.752 -2.288 1.00 1.18 H new ATOM 0 HD13 ILE A 21 5.506 -0.065 -2.267 1.00 1.18 H new ATOM 327 N ARG A 22 4.134 -4.356 -4.613 1.00 0.95 N ATOM 328 CA ARG A 22 3.436 -5.616 -4.749 1.00 0.92 C ATOM 329 C ARG A 22 3.982 -6.567 -3.677 1.00 0.79 C ATOM 330 O ARG A 22 3.223 -7.312 -3.056 1.00 0.75 O ATOM 331 CB ARG A 22 3.645 -6.164 -6.174 1.00 1.08 C ATOM 332 CG ARG A 22 2.302 -6.396 -6.875 1.00 1.28 C ATOM 333 CD ARG A 22 1.772 -5.013 -7.299 1.00 1.65 C ATOM 334 NE ARG A 22 0.450 -5.088 -7.944 1.00 2.20 N ATOM 335 CZ ARG A 22 0.220 -5.393 -9.229 1.00 2.21 C ATOM 336 NH1 ARG A 22 1.246 -5.553 -10.064 1.00 2.90 N ATOM 337 NH2 ARG A 22 -1.032 -5.560 -9.654 1.00 2.69 N ATOM 0 H ARG A 22 4.717 -4.117 -5.415 1.00 0.95 H new ATOM 0 HA ARG A 22 2.362 -5.500 -4.604 1.00 0.92 H new ATOM 0 HB2 ARG A 22 4.245 -5.462 -6.753 1.00 1.08 H new ATOM 0 HB3 ARG A 22 4.203 -7.099 -6.130 1.00 1.08 H new ATOM 0 HG2 ARG A 22 2.426 -7.044 -7.743 1.00 1.28 H new ATOM 0 HG3 ARG A 22 1.598 -6.891 -6.206 1.00 1.28 H new ATOM 0 HD2 ARG A 22 1.709 -4.368 -6.423 1.00 1.65 H new ATOM 0 HD3 ARG A 22 2.482 -4.550 -7.985 1.00 1.65 H new ATOM 0 HE ARG A 22 -0.363 -4.890 -7.361 1.00 2.20 H new ATOM 0 HH11 ARG A 22 2.202 -5.443 -9.725 1.00 2.90 H new ATOM 0 HH12 ARG A 22 1.076 -5.785 -11.043 1.00 2.90 H new ATOM 0 HH21 ARG A 22 -1.810 -5.456 -9.003 1.00 2.69 H new ATOM 0 HH22 ARG A 22 -1.212 -5.792 -10.631 1.00 2.69 H new ATOM 351 N LYS A 23 5.301 -6.560 -3.452 1.00 0.83 N ATOM 352 CA LYS A 23 5.910 -7.326 -2.385 1.00 0.82 C ATOM 353 C LYS A 23 5.404 -6.862 -1.020 1.00 0.73 C ATOM 354 O LYS A 23 5.038 -7.692 -0.194 1.00 0.70 O ATOM 355 CB LYS A 23 7.444 -7.297 -2.426 1.00 0.92 C ATOM 356 CG LYS A 23 8.031 -8.403 -3.305 1.00 1.07 C ATOM 357 CD LYS A 23 7.650 -8.201 -4.771 1.00 1.71 C ATOM 358 CE LYS A 23 8.516 -9.090 -5.677 1.00 1.80 C ATOM 359 NZ LYS A 23 8.559 -8.596 -7.064 1.00 3.11 N ATOM 0 H LYS A 23 5.965 -6.022 -4.008 1.00 0.83 H new ATOM 0 HA LYS A 23 5.609 -8.362 -2.543 1.00 0.82 H new ATOM 0 HB2 LYS A 23 7.775 -6.328 -2.799 1.00 0.92 H new ATOM 0 HB3 LYS A 23 7.833 -7.399 -1.413 1.00 0.92 H new ATOM 0 HG2 LYS A 23 9.116 -8.413 -3.206 1.00 1.07 H new ATOM 0 HG3 LYS A 23 7.671 -9.373 -2.963 1.00 1.07 H new ATOM 0 HD2 LYS A 23 6.596 -8.440 -4.916 1.00 1.71 H new ATOM 0 HD3 LYS A 23 7.780 -7.154 -5.046 1.00 1.71 H new ATOM 0 HE2 LYS A 23 9.529 -9.135 -5.278 1.00 1.80 H new ATOM 0 HE3 LYS A 23 8.124 -10.107 -5.667 1.00 1.80 H new ATOM 0 HZ1 LYS A 23 9.154 -9.226 -7.639 1.00 3.11 H new ATOM 0 HZ2 LYS A 23 7.596 -8.577 -7.456 1.00 3.11 H new ATOM 0 HZ3 LYS A 23 8.957 -7.635 -7.078 1.00 3.11 H new ATOM 373 N ALA A 24 5.421 -5.557 -0.750 1.00 0.77 N ATOM 374 CA ALA A 24 4.939 -5.042 0.524 1.00 0.73 C ATOM 375 C ALA A 24 3.515 -5.537 0.757 1.00 0.56 C ATOM 376 O ALA A 24 3.221 -6.155 1.773 1.00 0.51 O ATOM 377 CB ALA A 24 5.013 -3.517 0.549 1.00 0.92 C ATOM 0 H ALA A 24 5.762 -4.844 -1.394 1.00 0.77 H new ATOM 0 HA ALA A 24 5.573 -5.409 1.331 1.00 0.73 H new ATOM 0 HB1 ALA A 24 4.649 -3.151 1.509 1.00 0.92 H new ATOM 0 HB2 ALA A 24 6.047 -3.201 0.408 1.00 0.92 H new ATOM 0 HB3 ALA A 24 4.397 -3.110 -0.252 1.00 0.92 H new ATOM 383 N TYR A 25 2.648 -5.337 -0.227 1.00 0.57 N ATOM 384 CA TYR A 25 1.251 -5.730 -0.154 1.00 0.58 C ATOM 385 C TYR A 25 1.128 -7.208 0.207 1.00 0.53 C ATOM 386 O TYR A 25 0.460 -7.551 1.183 1.00 0.57 O ATOM 387 CB TYR A 25 0.617 -5.440 -1.517 1.00 0.69 C ATOM 388 CG TYR A 25 -0.895 -5.469 -1.581 1.00 0.71 C ATOM 389 CD1 TYR A 25 -1.617 -4.508 -0.856 1.00 1.98 C ATOM 390 CD2 TYR A 25 -1.559 -6.253 -2.543 1.00 1.62 C ATOM 391 CE1 TYR A 25 -3.001 -4.364 -1.043 1.00 2.32 C ATOM 392 CE2 TYR A 25 -2.929 -6.047 -2.793 1.00 1.63 C ATOM 393 CZ TYR A 25 -3.649 -5.107 -2.040 1.00 1.43 C ATOM 394 OH TYR A 25 -4.974 -4.908 -2.291 1.00 1.94 O ATOM 0 H TYR A 25 2.901 -4.891 -1.109 1.00 0.57 H new ATOM 0 HA TYR A 25 0.735 -5.168 0.624 1.00 0.58 H new ATOM 0 HB2 TYR A 25 0.953 -4.457 -1.847 1.00 0.69 H new ATOM 0 HB3 TYR A 25 1.002 -6.166 -2.233 1.00 0.69 H new ATOM 0 HD1 TYR A 25 -1.104 -3.874 -0.148 1.00 1.98 H new ATOM 0 HD2 TYR A 25 -1.018 -7.012 -3.089 1.00 1.62 H new ATOM 0 HE1 TYR A 25 -3.564 -3.684 -0.421 1.00 2.32 H new ATOM 0 HE2 TYR A 25 -3.427 -6.614 -3.566 1.00 1.63 H new ATOM 0 HH TYR A 25 -5.488 -5.048 -1.468 1.00 1.94 H new ATOM 404 N LYS A 26 1.795 -8.080 -0.555 1.00 0.56 N ATOM 405 CA LYS A 26 1.749 -9.509 -0.302 1.00 0.66 C ATOM 406 C LYS A 26 2.208 -9.802 1.127 1.00 0.67 C ATOM 407 O LYS A 26 1.607 -10.624 1.818 1.00 0.83 O ATOM 408 CB LYS A 26 2.526 -10.293 -1.383 1.00 0.77 C ATOM 409 CG LYS A 26 3.943 -10.749 -1.005 1.00 2.27 C ATOM 410 CD LYS A 26 4.732 -11.292 -2.201 1.00 3.42 C ATOM 411 CE LYS A 26 4.112 -12.568 -2.785 1.00 3.52 C ATOM 412 NZ LYS A 26 5.135 -13.428 -3.413 1.00 5.10 N ATOM 0 H LYS A 26 2.372 -7.813 -1.352 1.00 0.56 H new ATOM 0 HA LYS A 26 0.720 -9.861 -0.377 1.00 0.66 H new ATOM 0 HB2 LYS A 26 1.943 -11.174 -1.652 1.00 0.77 H new ATOM 0 HB3 LYS A 26 2.593 -9.671 -2.275 1.00 0.77 H new ATOM 0 HG2 LYS A 26 4.485 -9.910 -0.569 1.00 2.27 H new ATOM 0 HG3 LYS A 26 3.879 -11.521 -0.238 1.00 2.27 H new ATOM 0 HD2 LYS A 26 4.781 -10.528 -2.977 1.00 3.42 H new ATOM 0 HD3 LYS A 26 5.757 -11.499 -1.892 1.00 3.42 H new ATOM 0 HE2 LYS A 26 3.605 -13.122 -1.995 1.00 3.52 H new ATOM 0 HE3 LYS A 26 3.356 -12.301 -3.524 1.00 3.52 H new ATOM 0 HZ1 LYS A 26 4.682 -14.282 -3.798 1.00 5.10 H new ATOM 0 HZ2 LYS A 26 5.602 -12.907 -4.183 1.00 5.10 H new ATOM 0 HZ3 LYS A 26 5.843 -13.702 -2.702 1.00 5.10 H new ATOM 426 N ARG A 27 3.292 -9.142 1.551 1.00 0.64 N ATOM 427 CA ARG A 27 3.847 -9.335 2.873 1.00 0.75 C ATOM 428 C ARG A 27 2.769 -9.005 3.897 1.00 0.63 C ATOM 429 O ARG A 27 2.340 -9.900 4.620 1.00 0.76 O ATOM 430 CB ARG A 27 5.132 -8.512 3.085 1.00 0.96 C ATOM 431 CG ARG A 27 5.806 -8.790 4.440 1.00 1.72 C ATOM 432 CD ARG A 27 6.554 -10.131 4.460 1.00 2.20 C ATOM 433 NE ARG A 27 7.163 -10.391 5.778 1.00 3.04 N ATOM 434 CZ ARG A 27 6.639 -11.125 6.777 1.00 4.58 C ATOM 435 NH1 ARG A 27 5.430 -11.669 6.673 1.00 5.73 N ATOM 436 NH2 ARG A 27 7.350 -11.338 7.880 1.00 5.50 N ATOM 0 H ARG A 27 3.799 -8.464 0.982 1.00 0.64 H new ATOM 0 HA ARG A 27 4.150 -10.375 2.995 1.00 0.75 H new ATOM 0 HB2 ARG A 27 5.836 -8.734 2.283 1.00 0.96 H new ATOM 0 HB3 ARG A 27 4.893 -7.451 3.015 1.00 0.96 H new ATOM 0 HG2 ARG A 27 6.504 -7.985 4.667 1.00 1.72 H new ATOM 0 HG3 ARG A 27 5.050 -8.787 5.226 1.00 1.72 H new ATOM 0 HD2 ARG A 27 5.864 -10.937 4.211 1.00 2.20 H new ATOM 0 HD3 ARG A 27 7.329 -10.128 3.694 1.00 2.20 H new ATOM 0 HE ARG A 27 8.076 -9.971 5.950 1.00 3.04 H new ATOM 0 HH11 ARG A 27 4.881 -11.533 5.824 1.00 5.73 H new ATOM 0 HH12 ARG A 27 5.052 -12.222 7.442 1.00 5.73 H new ATOM 0 HH21 ARG A 27 8.288 -10.946 7.966 1.00 5.50 H new ATOM 0 HH22 ARG A 27 6.958 -11.894 8.640 1.00 5.50 H new ATOM 450 N LEU A 28 2.334 -7.744 3.956 1.00 0.57 N ATOM 451 CA LEU A 28 1.440 -7.261 4.995 1.00 0.60 C ATOM 452 C LEU A 28 0.185 -8.128 5.024 1.00 0.66 C ATOM 453 O LEU A 28 -0.204 -8.609 6.086 1.00 0.84 O ATOM 454 CB LEU A 28 1.057 -5.793 4.759 1.00 0.72 C ATOM 455 CG LEU A 28 2.096 -4.792 5.293 1.00 0.87 C ATOM 456 CD1 LEU A 28 3.129 -4.477 4.215 1.00 1.69 C ATOM 457 CD2 LEU A 28 1.434 -3.476 5.700 1.00 1.62 C ATOM 0 H LEU A 28 2.598 -7.030 3.277 1.00 0.57 H new ATOM 0 HA LEU A 28 1.955 -7.324 5.953 1.00 0.60 H new ATOM 0 HB2 LEU A 28 0.923 -5.629 3.690 1.00 0.72 H new ATOM 0 HB3 LEU A 28 0.097 -5.596 5.235 1.00 0.72 H new ATOM 0 HG LEU A 28 2.571 -5.251 6.160 1.00 0.87 H new ATOM 0 HD11 LEU A 28 3.858 -3.768 4.606 1.00 1.69 H new ATOM 0 HD12 LEU A 28 3.638 -5.395 3.919 1.00 1.69 H new ATOM 0 HD13 LEU A 28 2.630 -4.044 3.348 1.00 1.69 H new ATOM 0 HD21 LEU A 28 2.192 -2.788 6.074 1.00 1.62 H new ATOM 0 HD22 LEU A 28 0.938 -3.035 4.835 1.00 1.62 H new ATOM 0 HD23 LEU A 28 0.699 -3.665 6.482 1.00 1.62 H new ATOM 469 N ALA A 29 -0.415 -8.361 3.856 1.00 0.65 N ATOM 470 CA ALA A 29 -1.657 -9.105 3.750 1.00 0.76 C ATOM 471 C ALA A 29 -1.520 -10.460 4.439 1.00 0.86 C ATOM 472 O ALA A 29 -2.312 -10.803 5.312 1.00 1.12 O ATOM 473 CB ALA A 29 -2.018 -9.276 2.273 1.00 0.82 C ATOM 0 H ALA A 29 -0.049 -8.037 2.961 1.00 0.65 H new ATOM 0 HA ALA A 29 -2.457 -8.556 4.247 1.00 0.76 H new ATOM 0 HB1 ALA A 29 -2.950 -9.834 2.189 1.00 0.82 H new ATOM 0 HB2 ALA A 29 -2.139 -8.296 1.812 1.00 0.82 H new ATOM 0 HB3 ALA A 29 -1.222 -9.820 1.765 1.00 0.82 H new ATOM 479 N MET A 30 -0.498 -11.232 4.070 1.00 0.88 N ATOM 480 CA MET A 30 -0.264 -12.525 4.682 1.00 1.14 C ATOM 481 C MET A 30 0.309 -12.393 6.102 1.00 1.41 C ATOM 482 O MET A 30 0.296 -13.356 6.867 1.00 1.86 O ATOM 483 CB MET A 30 0.625 -13.379 3.774 1.00 1.48 C ATOM 484 CG MET A 30 -0.071 -13.706 2.445 1.00 2.87 C ATOM 485 SD MET A 30 0.818 -14.855 1.361 1.00 3.61 S ATOM 486 CE MET A 30 2.361 -13.957 1.104 1.00 3.27 C ATOM 0 H MET A 30 0.177 -10.978 3.349 1.00 0.88 H new ATOM 0 HA MET A 30 -1.222 -13.033 4.792 1.00 1.14 H new ATOM 0 HB2 MET A 30 1.558 -12.851 3.576 1.00 1.48 H new ATOM 0 HB3 MET A 30 0.886 -14.305 4.286 1.00 1.48 H new ATOM 0 HG2 MET A 30 -1.053 -14.126 2.663 1.00 2.87 H new ATOM 0 HG3 MET A 30 -0.235 -12.775 1.902 1.00 2.87 H new ATOM 0 HE1 MET A 30 2.948 -14.456 0.333 1.00 3.27 H new ATOM 0 HE2 MET A 30 2.140 -12.937 0.789 1.00 3.27 H new ATOM 0 HE3 MET A 30 2.928 -13.934 2.035 1.00 3.27 H new ATOM 496 N LYS A 31 0.860 -11.236 6.477 1.00 1.30 N ATOM 497 CA LYS A 31 1.437 -11.038 7.798 1.00 1.68 C ATOM 498 C LYS A 31 0.340 -11.183 8.845 1.00 1.97 C ATOM 499 O LYS A 31 0.506 -11.934 9.807 1.00 2.49 O ATOM 500 CB LYS A 31 2.156 -9.681 7.896 1.00 1.57 C ATOM 501 CG LYS A 31 3.251 -9.645 8.975 1.00 1.88 C ATOM 502 CD LYS A 31 2.956 -8.656 10.109 1.00 1.82 C ATOM 503 CE LYS A 31 1.754 -9.103 10.953 1.00 3.17 C ATOM 504 NZ LYS A 31 1.572 -8.277 12.157 1.00 4.02 N ATOM 0 H LYS A 31 0.916 -10.416 5.872 1.00 1.30 H new ATOM 0 HA LYS A 31 2.196 -11.798 7.981 1.00 1.68 H new ATOM 0 HB2 LYS A 31 2.601 -9.444 6.930 1.00 1.57 H new ATOM 0 HB3 LYS A 31 1.422 -8.904 8.108 1.00 1.57 H new ATOM 0 HG2 LYS A 31 3.369 -10.644 9.395 1.00 1.88 H new ATOM 0 HG3 LYS A 31 4.201 -9.380 8.510 1.00 1.88 H new ATOM 0 HD2 LYS A 31 3.834 -8.562 10.748 1.00 1.82 H new ATOM 0 HD3 LYS A 31 2.760 -7.669 9.690 1.00 1.82 H new ATOM 0 HE2 LYS A 31 0.850 -9.057 10.345 1.00 3.17 H new ATOM 0 HE3 LYS A 31 1.888 -10.144 11.247 1.00 3.17 H new ATOM 0 HZ1 LYS A 31 0.748 -8.619 12.692 1.00 4.02 H new ATOM 0 HZ2 LYS A 31 2.422 -8.340 12.753 1.00 4.02 H new ATOM 0 HZ3 LYS A 31 1.417 -7.287 11.879 1.00 4.02 H new ATOM 518 N TYR A 32 -0.762 -10.455 8.674 1.00 1.83 N ATOM 519 CA TYR A 32 -1.922 -10.528 9.540 1.00 2.34 C ATOM 520 C TYR A 32 -3.040 -11.294 8.830 1.00 2.31 C ATOM 521 O TYR A 32 -4.208 -10.943 8.952 1.00 2.60 O ATOM 522 CB TYR A 32 -2.316 -9.110 9.980 1.00 2.62 C ATOM 523 CG TYR A 32 -2.835 -8.160 8.915 1.00 1.95 C ATOM 524 CD1 TYR A 32 -1.946 -7.345 8.189 1.00 2.26 C ATOM 525 CD2 TYR A 32 -4.223 -7.998 8.741 1.00 3.05 C ATOM 526 CE1 TYR A 32 -2.442 -6.442 7.232 1.00 2.78 C ATOM 527 CE2 TYR A 32 -4.714 -7.111 7.772 1.00 3.79 C ATOM 528 CZ TYR A 32 -3.824 -6.344 7.009 1.00 3.40 C ATOM 529 OH TYR A 32 -4.311 -5.456 6.103 1.00 4.68 O ATOM 0 H TYR A 32 -0.869 -9.786 7.912 1.00 1.83 H new ATOM 0 HA TYR A 32 -1.702 -11.084 10.451 1.00 2.34 H new ATOM 0 HB2 TYR A 32 -3.080 -9.198 10.752 1.00 2.62 H new ATOM 0 HB3 TYR A 32 -1.445 -8.649 10.445 1.00 2.62 H new ATOM 0 HD1 TYR A 32 -0.883 -7.413 8.367 1.00 2.26 H new ATOM 0 HD2 TYR A 32 -4.912 -8.559 9.356 1.00 3.05 H new ATOM 0 HE1 TYR A 32 -1.759 -5.824 6.668 1.00 2.78 H new ATOM 0 HE2 TYR A 32 -5.778 -7.019 7.614 1.00 3.79 H new ATOM 0 HH TYR A 32 -5.288 -5.521 6.074 1.00 4.68 H new ATOM 539 N HIS A 33 -2.675 -12.339 8.079 1.00 2.21 N ATOM 540 CA HIS A 33 -3.607 -13.177 7.327 1.00 2.26 C ATOM 541 C HIS A 33 -4.877 -13.454 8.148 1.00 2.58 C ATOM 542 O HIS A 33 -4.759 -14.138 9.165 1.00 2.98 O ATOM 543 CB HIS A 33 -2.926 -14.505 6.970 1.00 2.43 C ATOM 544 CG HIS A 33 -3.786 -15.391 6.110 1.00 2.67 C ATOM 545 ND1 HIS A 33 -4.600 -16.413 6.547 1.00 3.56 N ATOM 546 CD2 HIS A 33 -3.943 -15.284 4.754 1.00 2.97 C ATOM 547 CE1 HIS A 33 -5.220 -16.921 5.468 1.00 3.72 C ATOM 548 NE2 HIS A 33 -4.852 -16.265 4.353 1.00 3.29 N ATOM 0 H HIS A 33 -1.703 -12.629 7.977 1.00 2.21 H new ATOM 0 HA HIS A 33 -3.892 -12.650 6.416 1.00 2.26 H new ATOM 0 HB2 HIS A 33 -1.990 -14.299 6.450 1.00 2.43 H new ATOM 0 HB3 HIS A 33 -2.671 -15.035 7.888 1.00 2.43 H new ATOM 0 HD2 HIS A 33 -3.452 -14.569 4.110 1.00 2.97 H new ATOM 0 HE1 HIS A 33 -5.919 -17.744 5.493 1.00 3.72 H new ATOM 0 HE2 HIS A 33 -5.173 -16.448 3.402 1.00 3.29 H new ATOM 556 N PRO A 34 -6.058 -12.948 7.756 1.00 2.67 N ATOM 557 CA PRO A 34 -7.254 -12.988 8.586 1.00 3.05 C ATOM 558 C PRO A 34 -7.901 -14.381 8.531 1.00 3.14 C ATOM 559 O PRO A 34 -9.043 -14.517 8.099 1.00 3.35 O ATOM 560 CB PRO A 34 -8.154 -11.878 8.020 1.00 3.34 C ATOM 561 CG PRO A 34 -7.783 -11.850 6.539 1.00 3.21 C ATOM 562 CD PRO A 34 -6.282 -12.138 6.569 1.00 2.69 C ATOM 0 HA PRO A 34 -7.053 -12.818 9.644 1.00 3.05 H new ATOM 0 HB2 PRO A 34 -9.211 -12.102 8.166 1.00 3.34 H new ATOM 0 HB3 PRO A 34 -7.962 -10.919 8.502 1.00 3.34 H new ATOM 0 HG2 PRO A 34 -8.329 -12.602 5.969 1.00 3.21 H new ATOM 0 HG3 PRO A 34 -8.002 -10.884 6.084 1.00 3.21 H new ATOM 0 HD2 PRO A 34 -5.967 -12.667 5.669 1.00 2.69 H new ATOM 0 HD3 PRO A 34 -5.707 -11.213 6.613 1.00 2.69 H new ATOM 570 N ASP A 35 -7.169 -15.396 9.001 1.00 3.64 N ATOM 571 CA ASP A 35 -7.347 -16.825 8.742 1.00 4.07 C ATOM 572 C ASP A 35 -8.816 -17.208 8.572 1.00 4.15 C ATOM 573 O ASP A 35 -9.268 -17.506 7.471 1.00 5.28 O ATOM 574 CB ASP A 35 -6.639 -17.598 9.861 1.00 4.35 C ATOM 575 CG ASP A 35 -6.818 -19.096 9.747 1.00 5.02 C ATOM 576 OD1 ASP A 35 -6.984 -19.607 8.624 1.00 5.59 O ATOM 577 OD2 ASP A 35 -6.857 -19.760 10.801 1.00 5.69 O ATOM 0 H ASP A 35 -6.376 -15.225 9.620 1.00 3.64 H new ATOM 0 HA ASP A 35 -6.893 -17.091 7.787 1.00 4.07 H new ATOM 0 HB2 ASP A 35 -5.575 -17.362 9.842 1.00 4.35 H new ATOM 0 HB3 ASP A 35 -7.022 -17.264 10.825 1.00 4.35 H new ATOM 582 N ARG A 36 -9.582 -17.214 9.661 1.00 3.65 N ATOM 583 CA ARG A 36 -11.025 -17.109 9.589 1.00 3.68 C ATOM 584 C ARG A 36 -11.484 -15.963 10.482 1.00 3.49 C ATOM 585 O ARG A 36 -12.437 -16.114 11.246 1.00 3.99 O ATOM 586 CB ARG A 36 -11.692 -18.457 9.861 1.00 4.10 C ATOM 587 CG ARG A 36 -11.179 -19.254 11.070 1.00 4.34 C ATOM 588 CD ARG A 36 -11.498 -20.756 10.900 1.00 5.29 C ATOM 589 NE ARG A 36 -10.287 -21.591 11.005 1.00 5.88 N ATOM 590 CZ ARG A 36 -9.210 -21.484 10.206 1.00 6.41 C ATOM 591 NH1 ARG A 36 -9.294 -20.815 9.057 1.00 6.89 N ATOM 592 NH2 ARG A 36 -8.054 -22.024 10.576 1.00 7.13 N ATOM 0 H ARG A 36 -9.216 -17.292 10.610 1.00 3.65 H new ATOM 0 HA ARG A 36 -11.346 -16.858 8.578 1.00 3.68 H new ATOM 0 HB2 ARG A 36 -12.760 -18.286 9.996 1.00 4.10 H new ATOM 0 HB3 ARG A 36 -11.578 -19.078 8.972 1.00 4.10 H new ATOM 0 HG2 ARG A 36 -10.103 -19.114 11.176 1.00 4.34 H new ATOM 0 HG3 ARG A 36 -11.641 -18.879 11.983 1.00 4.34 H new ATOM 0 HD2 ARG A 36 -12.217 -21.063 11.660 1.00 5.29 H new ATOM 0 HD3 ARG A 36 -11.969 -20.920 9.931 1.00 5.29 H new ATOM 0 HE ARG A 36 -10.264 -22.301 11.737 1.00 5.88 H new ATOM 0 HH11 ARG A 36 -10.176 -20.383 8.782 1.00 6.89 H new ATOM 0 HH12 ARG A 36 -8.476 -20.735 8.453 1.00 6.89 H new ATOM 0 HH21 ARG A 36 -7.984 -22.519 11.465 1.00 7.13 H new ATOM 0 HH22 ARG A 36 -7.237 -21.944 9.971 1.00 7.13 H new ATOM 606 N ASN A 37 -10.836 -14.802 10.385 1.00 3.19 N ATOM 607 CA ASN A 37 -11.209 -13.616 11.158 1.00 3.15 C ATOM 608 C ASN A 37 -12.378 -12.917 10.463 1.00 3.50 C ATOM 609 O ASN A 37 -12.352 -11.712 10.215 1.00 3.59 O ATOM 610 CB ASN A 37 -10.009 -12.676 11.344 1.00 3.17 C ATOM 611 CG ASN A 37 -8.957 -13.259 12.278 1.00 4.85 C ATOM 612 OD1 ASN A 37 -7.975 -13.849 11.836 1.00 6.24 O ATOM 613 ND2 ASN A 37 -9.142 -13.123 13.587 1.00 5.58 N ATOM 0 H ASN A 37 -10.037 -14.657 9.768 1.00 3.19 H new ATOM 0 HA ASN A 37 -11.524 -13.917 12.157 1.00 3.15 H new ATOM 0 HB2 ASN A 37 -9.557 -12.472 10.374 1.00 3.17 H new ATOM 0 HB3 ASN A 37 -10.356 -11.722 11.741 1.00 3.17 H new ATOM 0 HD21 ASN A 37 -8.463 -13.512 14.241 1.00 5.58 H new ATOM 0 HD22 ASN A 37 -9.963 -12.630 13.937 1.00 5.58 H new ATOM 620 N GLN A 38 -13.417 -13.692 10.147 1.00 4.16 N ATOM 621 CA GLN A 38 -14.606 -13.265 9.430 1.00 5.04 C ATOM 622 C GLN A 38 -15.454 -12.359 10.324 1.00 5.04 C ATOM 623 O GLN A 38 -16.499 -12.767 10.830 1.00 5.88 O ATOM 624 CB GLN A 38 -15.379 -14.503 8.949 1.00 6.18 C ATOM 625 CG GLN A 38 -15.599 -15.553 10.056 1.00 6.27 C ATOM 626 CD GLN A 38 -17.032 -16.061 10.079 1.00 7.31 C ATOM 627 OE1 GLN A 38 -17.300 -17.218 9.776 1.00 8.70 O ATOM 628 NE2 GLN A 38 -17.967 -15.194 10.444 1.00 7.18 N ATOM 0 H GLN A 38 -13.448 -14.680 10.399 1.00 4.16 H new ATOM 0 HA GLN A 38 -14.331 -12.682 8.551 1.00 5.04 H new ATOM 0 HB2 GLN A 38 -16.347 -14.189 8.558 1.00 6.18 H new ATOM 0 HB3 GLN A 38 -14.836 -14.964 8.124 1.00 6.18 H new ATOM 0 HG2 GLN A 38 -14.919 -16.391 9.902 1.00 6.27 H new ATOM 0 HG3 GLN A 38 -15.353 -15.117 11.024 1.00 6.27 H new ATOM 0 HE21 GLN A 38 -17.708 -14.238 10.690 1.00 7.18 H new ATOM 0 HE22 GLN A 38 -18.945 -15.483 10.479 1.00 7.18 H new ATOM 637 N GLY A 39 -14.981 -11.137 10.536 1.00 4.64 N ATOM 638 CA GLY A 39 -15.586 -10.193 11.456 1.00 4.74 C ATOM 639 C GLY A 39 -14.629 -9.054 11.804 1.00 4.28 C ATOM 640 O GLY A 39 -15.072 -8.004 12.280 1.00 4.22 O ATOM 0 H GLY A 39 -14.153 -10.772 10.064 1.00 4.64 H new ATOM 0 HA2 GLY A 39 -16.494 -9.784 11.013 1.00 4.74 H new ATOM 0 HA3 GLY A 39 -15.882 -10.712 12.368 1.00 4.74 H new ATOM 644 N ASP A 40 -13.319 -9.250 11.624 1.00 4.02 N ATOM 645 CA ASP A 40 -12.336 -8.241 11.934 1.00 3.65 C ATOM 646 C ASP A 40 -12.385 -7.119 10.897 1.00 3.55 C ATOM 647 O ASP A 40 -11.962 -7.284 9.750 1.00 4.57 O ATOM 648 CB ASP A 40 -10.938 -8.842 12.084 1.00 3.43 C ATOM 649 CG ASP A 40 -9.976 -7.827 12.669 1.00 3.30 C ATOM 650 OD1 ASP A 40 -10.236 -6.611 12.573 1.00 3.43 O ATOM 651 OD2 ASP A 40 -8.947 -8.269 13.220 1.00 3.82 O ATOM 0 H ASP A 40 -12.924 -10.117 11.259 1.00 4.02 H new ATOM 0 HA ASP A 40 -12.580 -7.804 12.902 1.00 3.65 H new ATOM 0 HB2 ASP A 40 -10.982 -9.721 12.727 1.00 3.43 H new ATOM 0 HB3 ASP A 40 -10.575 -9.176 11.112 1.00 3.43 H new ATOM 656 N LYS A 41 -12.943 -5.981 11.296 1.00 2.78 N ATOM 657 CA LYS A 41 -13.064 -4.799 10.465 1.00 2.51 C ATOM 658 C LYS A 41 -11.885 -3.849 10.697 1.00 1.94 C ATOM 659 O LYS A 41 -11.720 -2.875 9.955 1.00 1.50 O ATOM 660 CB LYS A 41 -14.423 -4.149 10.745 1.00 3.01 C ATOM 661 CG LYS A 41 -14.717 -2.974 9.803 1.00 3.25 C ATOM 662 CD LYS A 41 -14.649 -1.605 10.492 1.00 3.46 C ATOM 663 CE LYS A 41 -14.219 -0.506 9.520 1.00 4.81 C ATOM 664 NZ LYS A 41 -12.753 -0.389 9.445 1.00 5.90 N ATOM 0 H LYS A 41 -13.332 -5.857 12.231 1.00 2.78 H new ATOM 0 HA LYS A 41 -13.025 -5.066 9.409 1.00 2.51 H new ATOM 0 HB2 LYS A 41 -15.208 -4.898 10.643 1.00 3.01 H new ATOM 0 HB3 LYS A 41 -14.449 -3.799 11.777 1.00 3.01 H new ATOM 0 HG2 LYS A 41 -14.004 -2.993 8.978 1.00 3.25 H new ATOM 0 HG3 LYS A 41 -15.709 -3.105 9.370 1.00 3.25 H new ATOM 0 HD2 LYS A 41 -15.625 -1.359 10.911 1.00 3.46 H new ATOM 0 HD3 LYS A 41 -13.947 -1.650 11.324 1.00 3.46 H new ATOM 0 HE2 LYS A 41 -14.618 -0.720 8.529 1.00 4.81 H new ATOM 0 HE3 LYS A 41 -14.645 0.446 9.836 1.00 4.81 H new ATOM 0 HZ1 LYS A 41 -12.478 -0.074 8.493 1.00 5.90 H new ATOM 0 HZ2 LYS A 41 -12.424 0.304 10.147 1.00 5.90 H new ATOM 0 HZ3 LYS A 41 -12.320 -1.314 9.642 1.00 5.90 H new ATOM 678 N GLU A 42 -11.059 -4.089 11.714 1.00 2.17 N ATOM 679 CA GLU A 42 -9.882 -3.350 11.995 1.00 1.96 C ATOM 680 C GLU A 42 -8.800 -3.841 11.034 1.00 1.62 C ATOM 681 O GLU A 42 -8.186 -3.037 10.344 1.00 1.40 O ATOM 682 CB GLU A 42 -9.613 -3.601 13.480 1.00 2.66 C ATOM 683 CG GLU A 42 -8.414 -2.787 13.883 1.00 2.27 C ATOM 684 CD GLU A 42 -8.358 -2.516 15.367 1.00 2.97 C ATOM 685 OE1 GLU A 42 -9.404 -2.138 15.927 1.00 3.86 O ATOM 686 OE2 GLU A 42 -7.268 -2.624 15.957 1.00 3.62 O ATOM 0 H GLU A 42 -11.221 -4.844 12.381 1.00 2.17 H new ATOM 0 HA GLU A 42 -9.940 -2.272 11.841 1.00 1.96 H new ATOM 0 HB2 GLU A 42 -10.481 -3.321 14.077 1.00 2.66 H new ATOM 0 HB3 GLU A 42 -9.431 -4.661 13.660 1.00 2.66 H new ATOM 0 HG2 GLU A 42 -7.507 -3.311 13.580 1.00 2.27 H new ATOM 0 HG3 GLU A 42 -8.428 -1.838 13.346 1.00 2.27 H new ATOM 693 N ALA A 43 -8.631 -5.156 10.907 1.00 1.67 N ATOM 694 CA ALA A 43 -7.841 -5.787 9.877 1.00 1.55 C ATOM 695 C ALA A 43 -8.229 -5.239 8.505 1.00 1.24 C ATOM 696 O ALA A 43 -7.371 -4.915 7.684 1.00 1.05 O ATOM 697 CB ALA A 43 -8.023 -7.306 9.931 1.00 1.81 C ATOM 0 H ALA A 43 -9.060 -5.826 11.546 1.00 1.67 H new ATOM 0 HA ALA A 43 -6.788 -5.562 10.048 1.00 1.55 H new ATOM 0 HB1 ALA A 43 -7.423 -7.772 9.150 1.00 1.81 H new ATOM 0 HB2 ALA A 43 -7.703 -7.676 10.905 1.00 1.81 H new ATOM 0 HB3 ALA A 43 -9.074 -7.552 9.777 1.00 1.81 H new ATOM 703 N GLU A 44 -9.537 -5.113 8.264 1.00 1.24 N ATOM 704 CA GLU A 44 -10.045 -4.522 7.043 1.00 1.01 C ATOM 705 C GLU A 44 -9.547 -3.082 6.931 1.00 0.78 C ATOM 706 O GLU A 44 -9.055 -2.678 5.888 1.00 0.61 O ATOM 707 CB GLU A 44 -11.576 -4.569 7.024 1.00 1.15 C ATOM 708 CG GLU A 44 -12.112 -4.387 5.602 1.00 1.30 C ATOM 709 CD GLU A 44 -12.272 -5.723 4.903 1.00 2.39 C ATOM 710 OE1 GLU A 44 -13.326 -6.351 5.155 1.00 3.03 O ATOM 711 OE2 GLU A 44 -11.370 -6.131 4.138 1.00 3.72 O ATOM 0 H GLU A 44 -10.263 -5.419 8.912 1.00 1.24 H new ATOM 0 HA GLU A 44 -9.680 -5.091 6.188 1.00 1.01 H new ATOM 0 HB2 GLU A 44 -11.919 -5.522 7.427 1.00 1.15 H new ATOM 0 HB3 GLU A 44 -11.976 -3.787 7.670 1.00 1.15 H new ATOM 0 HG2 GLU A 44 -13.073 -3.873 5.635 1.00 1.30 H new ATOM 0 HG3 GLU A 44 -11.432 -3.754 5.032 1.00 1.30 H new ATOM 718 N ALA A 45 -9.681 -2.288 7.992 1.00 0.92 N ATOM 719 CA ALA A 45 -9.230 -0.908 7.997 1.00 0.96 C ATOM 720 C ALA A 45 -7.758 -0.841 7.601 1.00 0.87 C ATOM 721 O ALA A 45 -7.351 -0.044 6.759 1.00 0.84 O ATOM 722 CB ALA A 45 -9.416 -0.300 9.393 1.00 1.36 C ATOM 0 H ALA A 45 -10.106 -2.588 8.869 1.00 0.92 H new ATOM 0 HA ALA A 45 -9.822 -0.341 7.278 1.00 0.96 H new ATOM 0 HB1 ALA A 45 -9.075 0.735 9.387 1.00 1.36 H new ATOM 0 HB2 ALA A 45 -10.471 -0.333 9.667 1.00 1.36 H new ATOM 0 HB3 ALA A 45 -8.835 -0.869 10.118 1.00 1.36 H new ATOM 728 N LYS A 46 -6.969 -1.739 8.181 1.00 0.92 N ATOM 729 CA LYS A 46 -5.570 -1.869 7.852 1.00 0.91 C ATOM 730 C LYS A 46 -5.430 -2.156 6.359 1.00 0.68 C ATOM 731 O LYS A 46 -4.680 -1.472 5.663 1.00 0.60 O ATOM 732 CB LYS A 46 -4.895 -2.880 8.795 1.00 1.09 C ATOM 733 CG LYS A 46 -3.390 -2.605 8.800 1.00 1.15 C ATOM 734 CD LYS A 46 -2.619 -3.397 9.858 1.00 2.05 C ATOM 735 CE LYS A 46 -1.117 -3.069 9.752 1.00 3.19 C ATOM 736 NZ LYS A 46 -0.379 -3.430 10.974 1.00 4.13 N ATOM 0 H LYS A 46 -7.290 -2.395 8.893 1.00 0.92 H new ATOM 0 HA LYS A 46 -5.029 -0.938 8.021 1.00 0.91 H new ATOM 0 HB2 LYS A 46 -5.301 -2.788 9.803 1.00 1.09 H new ATOM 0 HB3 LYS A 46 -5.093 -3.899 8.463 1.00 1.09 H new ATOM 0 HG2 LYS A 46 -2.984 -2.841 7.816 1.00 1.15 H new ATOM 0 HG3 LYS A 46 -3.226 -1.540 8.966 1.00 1.15 H new ATOM 0 HD2 LYS A 46 -2.987 -3.149 10.853 1.00 2.05 H new ATOM 0 HD3 LYS A 46 -2.780 -4.466 9.716 1.00 2.05 H new ATOM 0 HE2 LYS A 46 -0.690 -3.601 8.902 1.00 3.19 H new ATOM 0 HE3 LYS A 46 -0.993 -2.004 9.556 1.00 3.19 H new ATOM 0 HZ1 LYS A 46 0.626 -3.191 10.856 1.00 4.13 H new ATOM 0 HZ2 LYS A 46 -0.767 -2.903 11.782 1.00 4.13 H new ATOM 0 HZ3 LYS A 46 -0.474 -4.451 11.148 1.00 4.13 H new ATOM 750 N PHE A 47 -6.207 -3.112 5.848 1.00 0.69 N ATOM 751 CA PHE A 47 -6.275 -3.344 4.415 1.00 0.66 C ATOM 752 C PHE A 47 -6.671 -2.066 3.666 1.00 0.59 C ATOM 753 O PHE A 47 -6.211 -1.885 2.552 1.00 0.72 O ATOM 754 CB PHE A 47 -7.201 -4.520 4.057 1.00 0.86 C ATOM 755 CG PHE A 47 -7.384 -4.717 2.562 1.00 1.18 C ATOM 756 CD1 PHE A 47 -6.487 -5.516 1.832 1.00 1.74 C ATOM 757 CD2 PHE A 47 -8.412 -4.030 1.886 1.00 2.66 C ATOM 758 CE1 PHE A 47 -6.637 -5.658 0.442 1.00 2.01 C ATOM 759 CE2 PHE A 47 -8.557 -4.163 0.495 1.00 3.14 C ATOM 760 CZ PHE A 47 -7.681 -4.994 -0.224 1.00 2.29 C ATOM 0 H PHE A 47 -6.793 -3.732 6.406 1.00 0.69 H new ATOM 0 HA PHE A 47 -5.274 -3.626 4.089 1.00 0.66 H new ATOM 0 HB2 PHE A 47 -6.796 -5.435 4.489 1.00 0.86 H new ATOM 0 HB3 PHE A 47 -8.176 -4.356 4.515 1.00 0.86 H new ATOM 0 HD1 PHE A 47 -5.680 -6.022 2.341 1.00 1.74 H new ATOM 0 HD2 PHE A 47 -9.091 -3.399 2.440 1.00 2.66 H new ATOM 0 HE1 PHE A 47 -5.950 -6.278 -0.115 1.00 2.01 H new ATOM 0 HE2 PHE A 47 -9.340 -3.628 -0.021 1.00 3.14 H new ATOM 0 HZ PHE A 47 -7.810 -5.122 -1.289 1.00 2.29 H new ATOM 770 N LYS A 48 -7.507 -1.178 4.211 1.00 0.58 N ATOM 771 CA LYS A 48 -7.920 0.012 3.480 1.00 0.73 C ATOM 772 C LYS A 48 -6.740 0.944 3.256 1.00 0.74 C ATOM 773 O LYS A 48 -6.479 1.330 2.117 1.00 0.81 O ATOM 774 CB LYS A 48 -9.054 0.786 4.151 1.00 0.89 C ATOM 775 CG LYS A 48 -10.323 -0.049 4.125 1.00 0.94 C ATOM 776 CD LYS A 48 -11.459 0.665 4.860 1.00 1.11 C ATOM 777 CE LYS A 48 -12.616 -0.294 5.161 1.00 1.87 C ATOM 778 NZ LYS A 48 -13.204 -0.891 3.948 1.00 2.32 N ATOM 0 H LYS A 48 -7.905 -1.263 5.146 1.00 0.58 H new ATOM 0 HA LYS A 48 -8.302 -0.352 2.526 1.00 0.73 H new ATOM 0 HB2 LYS A 48 -8.785 1.026 5.180 1.00 0.89 H new ATOM 0 HB3 LYS A 48 -9.218 1.732 3.635 1.00 0.89 H new ATOM 0 HG2 LYS A 48 -10.616 -0.241 3.093 1.00 0.94 H new ATOM 0 HG3 LYS A 48 -10.136 -1.017 4.589 1.00 0.94 H new ATOM 0 HD2 LYS A 48 -11.083 1.088 5.791 1.00 1.11 H new ATOM 0 HD3 LYS A 48 -11.821 1.496 4.255 1.00 1.11 H new ATOM 0 HE2 LYS A 48 -12.259 -1.090 5.814 1.00 1.87 H new ATOM 0 HE3 LYS A 48 -13.392 0.243 5.707 1.00 1.87 H new ATOM 0 HZ1 LYS A 48 -14.043 -1.448 4.207 1.00 2.32 H new ATOM 0 HZ2 LYS A 48 -13.480 -0.136 3.288 1.00 2.32 H new ATOM 0 HZ3 LYS A 48 -12.504 -1.511 3.492 1.00 2.32 H new ATOM 792 N GLU A 49 -6.045 1.317 4.332 1.00 0.73 N ATOM 793 CA GLU A 49 -4.870 2.162 4.224 1.00 0.77 C ATOM 794 C GLU A 49 -3.853 1.499 3.298 1.00 0.73 C ATOM 795 O GLU A 49 -3.329 2.132 2.382 1.00 0.79 O ATOM 796 CB GLU A 49 -4.269 2.404 5.611 1.00 0.84 C ATOM 797 CG GLU A 49 -5.122 3.367 6.446 1.00 1.85 C ATOM 798 CD GLU A 49 -4.427 3.721 7.744 1.00 1.90 C ATOM 799 OE1 GLU A 49 -3.206 3.965 7.718 1.00 1.91 O ATOM 800 OE2 GLU A 49 -5.102 3.701 8.795 1.00 3.15 O ATOM 0 H GLU A 49 -6.281 1.043 5.286 1.00 0.73 H new ATOM 0 HA GLU A 49 -5.150 3.128 3.803 1.00 0.77 H new ATOM 0 HB2 GLU A 49 -4.175 1.454 6.137 1.00 0.84 H new ATOM 0 HB3 GLU A 49 -3.263 2.810 5.505 1.00 0.84 H new ATOM 0 HG2 GLU A 49 -5.317 4.274 5.875 1.00 1.85 H new ATOM 0 HG3 GLU A 49 -6.089 2.911 6.660 1.00 1.85 H new ATOM 807 N ILE A 50 -3.583 0.216 3.532 1.00 0.66 N ATOM 808 CA ILE A 50 -2.625 -0.524 2.735 1.00 0.66 C ATOM 809 C ILE A 50 -3.052 -0.519 1.267 1.00 0.72 C ATOM 810 O ILE A 50 -2.219 -0.259 0.411 1.00 0.82 O ATOM 811 CB ILE A 50 -2.425 -1.939 3.301 1.00 0.65 C ATOM 812 CG1 ILE A 50 -1.769 -1.853 4.687 1.00 0.52 C ATOM 813 CG2 ILE A 50 -1.538 -2.787 2.379 1.00 0.81 C ATOM 814 CD1 ILE A 50 -1.895 -3.190 5.417 1.00 0.59 C ATOM 0 H ILE A 50 -4.021 -0.330 4.274 1.00 0.66 H new ATOM 0 HA ILE A 50 -1.652 -0.035 2.786 1.00 0.66 H new ATOM 0 HB ILE A 50 -3.404 -2.413 3.375 1.00 0.65 H new ATOM 0 HG12 ILE A 50 -0.718 -1.585 4.583 1.00 0.52 H new ATOM 0 HG13 ILE A 50 -2.242 -1.065 5.273 1.00 0.52 H new ATOM 0 HG21 ILE A 50 -1.415 -3.782 2.807 1.00 0.81 H new ATOM 0 HG22 ILE A 50 -2.006 -2.869 1.398 1.00 0.81 H new ATOM 0 HG23 ILE A 50 -0.562 -2.313 2.277 1.00 0.81 H new ATOM 0 HD11 ILE A 50 -1.426 -3.115 6.398 1.00 0.59 H new ATOM 0 HD12 ILE A 50 -2.949 -3.441 5.537 1.00 0.59 H new ATOM 0 HD13 ILE A 50 -1.400 -3.969 4.837 1.00 0.59 H new ATOM 826 N LYS A 51 -4.317 -0.805 0.957 1.00 0.69 N ATOM 827 CA LYS A 51 -4.861 -0.754 -0.387 1.00 0.85 C ATOM 828 C LYS A 51 -4.666 0.628 -0.981 1.00 0.91 C ATOM 829 O LYS A 51 -4.255 0.742 -2.128 1.00 1.01 O ATOM 830 CB LYS A 51 -6.339 -1.169 -0.375 1.00 1.02 C ATOM 831 CG LYS A 51 -7.085 -1.010 -1.714 1.00 1.47 C ATOM 832 CD LYS A 51 -6.390 -1.599 -2.950 1.00 2.24 C ATOM 833 CE LYS A 51 -7.183 -1.227 -4.215 1.00 2.75 C ATOM 834 NZ LYS A 51 -6.499 -1.600 -5.471 1.00 3.44 N ATOM 0 H LYS A 51 -5.004 -1.085 1.657 1.00 0.69 H new ATOM 0 HA LYS A 51 -4.325 -1.461 -1.020 1.00 0.85 H new ATOM 0 HB2 LYS A 51 -6.403 -2.212 -0.066 1.00 1.02 H new ATOM 0 HB3 LYS A 51 -6.857 -0.580 0.382 1.00 1.02 H new ATOM 0 HG2 LYS A 51 -8.066 -1.476 -1.618 1.00 1.47 H new ATOM 0 HG3 LYS A 51 -7.253 0.053 -1.889 1.00 1.47 H new ATOM 0 HD2 LYS A 51 -5.371 -1.219 -3.022 1.00 2.24 H new ATOM 0 HD3 LYS A 51 -6.320 -2.683 -2.858 1.00 2.24 H new ATOM 0 HE2 LYS A 51 -8.156 -1.717 -4.181 1.00 2.75 H new ATOM 0 HE3 LYS A 51 -7.367 -0.153 -4.216 1.00 2.75 H new ATOM 0 HZ1 LYS A 51 -6.019 -0.766 -5.866 1.00 3.44 H new ATOM 0 HZ2 LYS A 51 -5.798 -2.343 -5.277 1.00 3.44 H new ATOM 0 HZ3 LYS A 51 -7.198 -1.954 -6.155 1.00 3.44 H new ATOM 848 N GLU A 52 -4.993 1.677 -0.236 1.00 0.92 N ATOM 849 CA GLU A 52 -4.881 3.023 -0.742 1.00 1.03 C ATOM 850 C GLU A 52 -3.429 3.285 -1.122 1.00 0.98 C ATOM 851 O GLU A 52 -3.138 3.499 -2.289 1.00 0.95 O ATOM 852 CB GLU A 52 -5.423 4.010 0.297 1.00 1.14 C ATOM 853 CG GLU A 52 -5.623 5.400 -0.309 1.00 1.36 C ATOM 854 CD GLU A 52 -6.047 6.419 0.722 1.00 2.13 C ATOM 855 OE1 GLU A 52 -6.385 6.027 1.858 1.00 3.37 O ATOM 856 OE2 GLU A 52 -5.989 7.619 0.384 1.00 2.98 O ATOM 0 H GLU A 52 -5.338 1.612 0.722 1.00 0.92 H new ATOM 0 HA GLU A 52 -5.482 3.158 -1.641 1.00 1.03 H new ATOM 0 HB2 GLU A 52 -6.371 3.643 0.691 1.00 1.14 H new ATOM 0 HB3 GLU A 52 -4.732 4.073 1.137 1.00 1.14 H new ATOM 0 HG2 GLU A 52 -4.695 5.726 -0.779 1.00 1.36 H new ATOM 0 HG3 GLU A 52 -6.376 5.346 -1.095 1.00 1.36 H new ATOM 863 N ALA A 53 -2.513 3.222 -0.163 1.00 1.04 N ATOM 864 CA ALA A 53 -1.096 3.429 -0.416 1.00 1.10 C ATOM 865 C ALA A 53 -0.602 2.522 -1.552 1.00 1.13 C ATOM 866 O ALA A 53 0.095 2.972 -2.460 1.00 1.22 O ATOM 867 CB ALA A 53 -0.337 3.203 0.888 1.00 1.32 C ATOM 0 H ALA A 53 -2.734 3.025 0.813 1.00 1.04 H new ATOM 0 HA ALA A 53 -0.916 4.451 -0.751 1.00 1.10 H new ATOM 0 HB1 ALA A 53 0.729 3.354 0.719 1.00 1.32 H new ATOM 0 HB2 ALA A 53 -0.689 3.909 1.641 1.00 1.32 H new ATOM 0 HB3 ALA A 53 -0.509 2.185 1.237 1.00 1.32 H new ATOM 873 N TYR A 54 -1.003 1.253 -1.530 1.00 1.15 N ATOM 874 CA TYR A 54 -0.700 0.286 -2.572 1.00 1.24 C ATOM 875 C TYR A 54 -1.136 0.808 -3.932 1.00 1.23 C ATOM 876 O TYR A 54 -0.413 0.626 -4.901 1.00 1.43 O ATOM 877 CB TYR A 54 -1.389 -1.058 -2.284 1.00 1.29 C ATOM 878 CG TYR A 54 -1.520 -2.009 -3.461 1.00 1.27 C ATOM 879 CD1 TYR A 54 -2.659 -1.971 -4.287 1.00 2.55 C ATOM 880 CD2 TYR A 54 -0.517 -2.955 -3.714 1.00 1.92 C ATOM 881 CE1 TYR A 54 -2.796 -2.884 -5.345 1.00 2.79 C ATOM 882 CE2 TYR A 54 -0.688 -3.917 -4.722 1.00 1.98 C ATOM 883 CZ TYR A 54 -1.822 -3.874 -5.545 1.00 1.77 C ATOM 884 OH TYR A 54 -1.941 -4.769 -6.567 1.00 2.17 O ATOM 0 H TYR A 54 -1.560 0.864 -0.769 1.00 1.15 H new ATOM 0 HA TYR A 54 0.379 0.132 -2.583 1.00 1.24 H new ATOM 0 HB2 TYR A 54 -0.835 -1.565 -1.494 1.00 1.29 H new ATOM 0 HB3 TYR A 54 -2.387 -0.855 -1.894 1.00 1.29 H new ATOM 0 HD1 TYR A 54 -3.430 -1.237 -4.106 1.00 2.55 H new ATOM 0 HD2 TYR A 54 0.392 -2.944 -3.131 1.00 1.92 H new ATOM 0 HE1 TYR A 54 -3.650 -2.824 -6.004 1.00 2.79 H new ATOM 0 HE2 TYR A 54 0.053 -4.689 -4.863 1.00 1.98 H new ATOM 0 HH TYR A 54 -2.424 -4.353 -7.312 1.00 2.17 H new ATOM 894 N GLU A 55 -2.338 1.375 -4.030 1.00 1.12 N ATOM 895 CA GLU A 55 -2.996 1.643 -5.276 1.00 1.10 C ATOM 896 C GLU A 55 -2.428 2.990 -5.762 1.00 1.11 C ATOM 897 O GLU A 55 -2.288 3.235 -6.960 1.00 1.28 O ATOM 898 CB GLU A 55 -4.478 1.682 -4.918 1.00 1.08 C ATOM 899 CG GLU A 55 -5.321 2.455 -5.893 1.00 1.19 C ATOM 900 CD GLU A 55 -5.434 1.643 -7.168 1.00 2.76 C ATOM 901 OE1 GLU A 55 -5.724 0.431 -7.052 1.00 3.72 O ATOM 902 OE2 GLU A 55 -5.222 2.207 -8.261 1.00 3.90 O ATOM 0 H GLU A 55 -2.882 1.662 -3.216 1.00 1.12 H new ATOM 0 HA GLU A 55 -2.849 0.918 -6.077 1.00 1.10 H new ATOM 0 HB2 GLU A 55 -4.854 0.661 -4.858 1.00 1.08 H new ATOM 0 HB3 GLU A 55 -4.591 2.122 -3.927 1.00 1.08 H new ATOM 0 HG2 GLU A 55 -6.309 2.645 -5.474 1.00 1.19 H new ATOM 0 HG3 GLU A 55 -4.870 3.426 -6.099 1.00 1.19 H new ATOM 909 N VAL A 56 -2.063 3.855 -4.814 1.00 1.04 N ATOM 910 CA VAL A 56 -1.485 5.158 -5.048 1.00 1.13 C ATOM 911 C VAL A 56 -0.147 4.923 -5.745 1.00 1.14 C ATOM 912 O VAL A 56 0.057 5.435 -6.846 1.00 1.19 O ATOM 913 CB VAL A 56 -1.286 5.875 -3.695 1.00 1.18 C ATOM 914 CG1 VAL A 56 -0.381 7.099 -3.846 1.00 1.27 C ATOM 915 CG2 VAL A 56 -2.614 6.268 -3.024 1.00 1.45 C ATOM 0 H VAL A 56 -2.172 3.647 -3.821 1.00 1.04 H new ATOM 0 HA VAL A 56 -2.127 5.786 -5.665 1.00 1.13 H new ATOM 0 HB VAL A 56 -0.798 5.155 -3.038 1.00 1.18 H new ATOM 0 HG11 VAL A 56 -0.259 7.583 -2.877 1.00 1.27 H new ATOM 0 HG12 VAL A 56 0.594 6.787 -4.221 1.00 1.27 H new ATOM 0 HG13 VAL A 56 -0.832 7.800 -4.548 1.00 1.27 H new ATOM 0 HG21 VAL A 56 -2.409 6.768 -2.077 1.00 1.45 H new ATOM 0 HG22 VAL A 56 -3.167 6.942 -3.678 1.00 1.45 H new ATOM 0 HG23 VAL A 56 -3.208 5.373 -2.840 1.00 1.45 H new ATOM 925 N LEU A 57 0.744 4.157 -5.110 1.00 1.22 N ATOM 926 CA LEU A 57 2.177 4.109 -5.390 1.00 1.54 C ATOM 927 C LEU A 57 2.560 3.334 -6.654 1.00 1.82 C ATOM 928 O LEU A 57 3.555 2.615 -6.677 1.00 2.78 O ATOM 929 CB LEU A 57 2.876 3.491 -4.181 1.00 1.64 C ATOM 930 CG LEU A 57 2.898 4.453 -2.997 1.00 1.62 C ATOM 931 CD1 LEU A 57 3.306 3.620 -1.787 1.00 1.81 C ATOM 932 CD2 LEU A 57 3.892 5.591 -3.285 1.00 1.68 C ATOM 0 H LEU A 57 0.472 3.527 -4.355 1.00 1.22 H new ATOM 0 HA LEU A 57 2.496 5.135 -5.575 1.00 1.54 H new ATOM 0 HB2 LEU A 57 2.366 2.571 -3.895 1.00 1.64 H new ATOM 0 HB3 LEU A 57 3.897 3.219 -4.449 1.00 1.64 H new ATOM 0 HG LEU A 57 1.931 4.923 -2.815 1.00 1.62 H new ATOM 0 HD11 LEU A 57 3.340 4.256 -0.902 1.00 1.81 H new ATOM 0 HD12 LEU A 57 2.579 2.822 -1.633 1.00 1.81 H new ATOM 0 HD13 LEU A 57 4.291 3.186 -1.960 1.00 1.81 H new ATOM 0 HD21 LEU A 57 3.910 6.280 -2.441 1.00 1.68 H new ATOM 0 HD22 LEU A 57 4.888 5.175 -3.435 1.00 1.68 H new ATOM 0 HD23 LEU A 57 3.583 6.125 -4.183 1.00 1.68 H new ATOM 944 N THR A 58 1.823 3.495 -7.739 1.00 2.00 N ATOM 945 CA THR A 58 1.834 2.510 -8.801 1.00 1.97 C ATOM 946 C THR A 58 2.354 3.079 -10.119 1.00 2.57 C ATOM 947 O THR A 58 2.314 2.383 -11.134 1.00 2.83 O ATOM 948 CB THR A 58 0.400 1.992 -8.879 1.00 2.34 C ATOM 949 OG1 THR A 58 -0.477 3.087 -9.096 1.00 3.25 O ATOM 950 CG2 THR A 58 0.069 1.353 -7.525 1.00 2.64 C ATOM 0 H THR A 58 1.213 4.295 -7.906 1.00 2.00 H new ATOM 0 HA THR A 58 2.527 1.695 -8.594 1.00 1.97 H new ATOM 0 HB THR A 58 0.290 1.272 -9.690 1.00 2.34 H new ATOM 0 HG1 THR A 58 -1.125 3.137 -8.363 1.00 3.25 H new ATOM 0 HG21 THR A 58 -0.951 0.970 -7.543 1.00 2.64 H new ATOM 0 HG22 THR A 58 0.761 0.533 -7.331 1.00 2.64 H new ATOM 0 HG23 THR A 58 0.162 2.101 -6.737 1.00 2.64 H new ATOM 958 N ASP A 59 2.834 4.331 -10.095 1.00 3.10 N ATOM 959 CA ASP A 59 2.960 5.192 -11.266 1.00 3.73 C ATOM 960 C ASP A 59 1.601 5.279 -11.962 1.00 2.45 C ATOM 961 O ASP A 59 1.121 4.331 -12.585 1.00 2.82 O ATOM 962 CB ASP A 59 4.064 4.770 -12.231 1.00 5.56 C ATOM 963 CG ASP A 59 3.876 5.492 -13.549 1.00 6.31 C ATOM 964 OD1 ASP A 59 3.704 6.726 -13.519 1.00 6.62 O ATOM 965 OD2 ASP A 59 3.875 4.791 -14.581 1.00 6.97 O ATOM 0 H ASP A 59 3.152 4.778 -9.235 1.00 3.10 H new ATOM 0 HA ASP A 59 3.266 6.179 -10.919 1.00 3.73 H new ATOM 0 HB2 ASP A 59 5.041 5.006 -11.810 1.00 5.56 H new ATOM 0 HB3 ASP A 59 4.035 3.691 -12.386 1.00 5.56 H new ATOM 970 N SER A 60 0.925 6.401 -11.766 1.00 2.62 N ATOM 971 CA SER A 60 -0.465 6.583 -12.109 1.00 3.14 C ATOM 972 C SER A 60 -0.697 8.079 -11.964 1.00 3.01 C ATOM 973 O SER A 60 -0.186 8.849 -12.773 1.00 3.57 O ATOM 974 CB SER A 60 -1.308 5.692 -11.185 1.00 4.51 C ATOM 975 OG SER A 60 -2.679 6.047 -11.169 1.00 5.87 O ATOM 0 H SER A 60 1.348 7.231 -11.351 1.00 2.62 H new ATOM 0 HA SER A 60 -0.748 6.283 -13.118 1.00 3.14 H new ATOM 0 HB2 SER A 60 -1.211 4.654 -11.504 1.00 4.51 H new ATOM 0 HB3 SER A 60 -0.912 5.752 -10.171 1.00 4.51 H new ATOM 0 HG SER A 60 -3.165 5.446 -10.567 1.00 5.87 H new ATOM 981 N GLN A 61 -1.379 8.525 -10.916 1.00 2.88 N ATOM 982 CA GLN A 61 -1.625 9.922 -10.676 1.00 3.05 C ATOM 983 C GLN A 61 -0.940 10.307 -9.378 1.00 2.41 C ATOM 984 O GLN A 61 0.093 10.962 -9.399 1.00 2.45 O ATOM 985 CB GLN A 61 -3.132 10.131 -10.667 1.00 3.88 C ATOM 986 CG GLN A 61 -3.434 11.574 -10.294 1.00 4.20 C ATOM 987 CD GLN A 61 -4.692 12.044 -10.999 1.00 5.30 C ATOM 988 OE1 GLN A 61 -4.699 12.217 -12.215 1.00 5.54 O ATOM 989 NE2 GLN A 61 -5.801 12.145 -10.291 1.00 6.44 N ATOM 0 H GLN A 61 -1.777 7.910 -10.206 1.00 2.88 H new ATOM 0 HA GLN A 61 -1.214 10.569 -11.451 1.00 3.05 H new ATOM 0 HB2 GLN A 61 -3.549 9.901 -11.648 1.00 3.88 H new ATOM 0 HB3 GLN A 61 -3.601 9.453 -9.954 1.00 3.88 H new ATOM 0 HG2 GLN A 61 -3.559 11.660 -9.215 1.00 4.20 H new ATOM 0 HG3 GLN A 61 -2.594 12.212 -10.569 1.00 4.20 H new ATOM 0 HE21 GLN A 61 -5.777 11.998 -9.282 1.00 6.44 H new ATOM 0 HE22 GLN A 61 -6.682 12.370 -10.753 1.00 6.44 H new ATOM 998 N LYS A 62 -1.444 9.827 -8.245 1.00 2.29 N ATOM 999 CA LYS A 62 -0.984 10.253 -6.924 1.00 2.11 C ATOM 1000 C LYS A 62 0.402 9.685 -6.541 1.00 1.59 C ATOM 1001 O LYS A 62 0.755 9.645 -5.366 1.00 2.25 O ATOM 1002 CB LYS A 62 -2.089 9.960 -5.888 1.00 2.78 C ATOM 1003 CG LYS A 62 -2.721 8.571 -6.016 1.00 3.05 C ATOM 1004 CD LYS A 62 -4.095 8.563 -6.704 1.00 2.77 C ATOM 1005 CE LYS A 62 -5.218 8.973 -5.739 1.00 3.63 C ATOM 1006 NZ LYS A 62 -6.539 8.958 -6.396 1.00 4.02 N ATOM 0 H LYS A 62 -2.187 9.128 -8.216 1.00 2.29 H new ATOM 0 HA LYS A 62 -0.814 11.329 -6.944 1.00 2.11 H new ATOM 0 HB2 LYS A 62 -1.670 10.065 -4.887 1.00 2.78 H new ATOM 0 HB3 LYS A 62 -2.871 10.713 -5.986 1.00 2.78 H new ATOM 0 HG2 LYS A 62 -2.043 7.926 -6.576 1.00 3.05 H new ATOM 0 HG3 LYS A 62 -2.823 8.138 -5.021 1.00 3.05 H new ATOM 0 HD2 LYS A 62 -4.080 9.244 -7.555 1.00 2.77 H new ATOM 0 HD3 LYS A 62 -4.299 7.567 -7.097 1.00 2.77 H new ATOM 0 HE2 LYS A 62 -5.229 8.295 -4.885 1.00 3.63 H new ATOM 0 HE3 LYS A 62 -5.017 9.971 -5.351 1.00 3.63 H new ATOM 0 HZ1 LYS A 62 -7.270 9.240 -5.712 1.00 4.02 H new ATOM 0 HZ2 LYS A 62 -6.537 9.624 -7.195 1.00 4.02 H new ATOM 0 HZ3 LYS A 62 -6.743 7.999 -6.744 1.00 4.02 H new ATOM 1020 N ARG A 63 1.197 9.268 -7.531 1.00 1.16 N ATOM 1021 CA ARG A 63 2.575 8.808 -7.413 1.00 1.09 C ATOM 1022 C ARG A 63 3.386 9.539 -8.477 1.00 1.32 C ATOM 1023 O ARG A 63 4.395 10.148 -8.159 1.00 2.01 O ATOM 1024 CB ARG A 63 2.618 7.290 -7.594 1.00 1.45 C ATOM 1025 CG ARG A 63 3.941 6.611 -7.210 1.00 1.98 C ATOM 1026 CD ARG A 63 5.139 6.844 -8.130 1.00 2.46 C ATOM 1027 NE ARG A 63 6.152 5.797 -7.906 1.00 3.12 N ATOM 1028 CZ ARG A 63 7.205 5.541 -8.700 1.00 3.97 C ATOM 1029 NH1 ARG A 63 7.384 6.223 -9.824 1.00 4.71 N ATOM 1030 NH2 ARG A 63 8.057 4.591 -8.335 1.00 4.68 N ATOM 0 H ARG A 63 0.869 9.243 -8.497 1.00 1.16 H new ATOM 0 HA ARG A 63 2.997 9.024 -6.431 1.00 1.09 H new ATOM 0 HB2 ARG A 63 1.818 6.849 -6.999 1.00 1.45 H new ATOM 0 HB3 ARG A 63 2.403 7.061 -8.638 1.00 1.45 H new ATOM 0 HG2 ARG A 63 4.214 6.945 -6.209 1.00 1.98 H new ATOM 0 HG3 ARG A 63 3.765 5.537 -7.151 1.00 1.98 H new ATOM 0 HD2 ARG A 63 4.817 6.834 -9.171 1.00 2.46 H new ATOM 0 HD3 ARG A 63 5.570 7.827 -7.939 1.00 2.46 H new ATOM 0 HE ARG A 63 6.044 5.216 -7.075 1.00 3.12 H new ATOM 0 HH11 ARG A 63 6.719 6.949 -10.092 1.00 4.71 H new ATOM 0 HH12 ARG A 63 8.187 6.022 -10.420 1.00 4.71 H new ATOM 0 HH21 ARG A 63 7.904 4.074 -7.469 1.00 4.68 H new ATOM 0 HH22 ARG A 63 8.864 4.378 -8.921 1.00 4.68 H new ATOM 1044 N ALA A 64 2.903 9.566 -9.722 1.00 1.75 N ATOM 1045 CA ALA A 64 3.491 10.400 -10.767 1.00 2.27 C ATOM 1046 C ALA A 64 3.558 11.864 -10.310 1.00 1.93 C ATOM 1047 O ALA A 64 4.525 12.567 -10.588 1.00 2.37 O ATOM 1048 CB ALA A 64 2.673 10.263 -12.050 1.00 2.91 C ATOM 0 H ALA A 64 2.101 9.015 -10.029 1.00 1.75 H new ATOM 0 HA ALA A 64 4.510 10.066 -10.964 1.00 2.27 H new ATOM 0 HB1 ALA A 64 3.112 10.886 -12.830 1.00 2.91 H new ATOM 0 HB2 ALA A 64 2.674 9.222 -12.373 1.00 2.91 H new ATOM 0 HB3 ALA A 64 1.648 10.584 -11.864 1.00 2.91 H new ATOM 1054 N ALA A 65 2.546 12.318 -9.570 1.00 1.45 N ATOM 1055 CA ALA A 65 2.538 13.605 -8.902 1.00 1.54 C ATOM 1056 C ALA A 65 3.729 13.729 -7.951 1.00 2.00 C ATOM 1057 O ALA A 65 4.388 14.763 -7.914 1.00 2.28 O ATOM 1058 CB ALA A 65 1.218 13.785 -8.147 1.00 1.81 C ATOM 0 H ALA A 65 1.691 11.782 -9.419 1.00 1.45 H new ATOM 0 HA ALA A 65 2.627 14.393 -9.650 1.00 1.54 H new ATOM 0 HB1 ALA A 65 1.215 14.753 -7.646 1.00 1.81 H new ATOM 0 HB2 ALA A 65 0.387 13.738 -8.851 1.00 1.81 H new ATOM 0 HB3 ALA A 65 1.112 12.993 -7.406 1.00 1.81 H new ATOM 1064 N TYR A 66 4.010 12.678 -7.176 1.00 2.32 N ATOM 1065 CA TYR A 66 5.149 12.651 -6.274 1.00 3.15 C ATOM 1066 C TYR A 66 6.437 12.785 -7.082 1.00 3.57 C ATOM 1067 O TYR A 66 7.282 13.635 -6.795 1.00 4.21 O ATOM 1068 CB TYR A 66 5.149 11.375 -5.414 1.00 3.45 C ATOM 1069 CG TYR A 66 6.127 11.410 -4.255 1.00 4.47 C ATOM 1070 CD1 TYR A 66 7.511 11.477 -4.499 1.00 5.63 C ATOM 1071 CD2 TYR A 66 5.660 11.414 -2.929 1.00 4.71 C ATOM 1072 CE1 TYR A 66 8.391 11.777 -3.450 1.00 6.57 C ATOM 1073 CE2 TYR A 66 6.566 11.567 -1.868 1.00 5.75 C ATOM 1074 CZ TYR A 66 7.909 11.858 -2.136 1.00 6.49 C ATOM 1075 OH TYR A 66 8.708 12.305 -1.134 1.00 7.46 O ATOM 0 H TYR A 66 3.450 11.825 -7.161 1.00 2.32 H new ATOM 0 HA TYR A 66 5.079 13.493 -5.585 1.00 3.15 H new ATOM 0 HB2 TYR A 66 4.144 11.213 -5.023 1.00 3.45 H new ATOM 0 HB3 TYR A 66 5.385 10.521 -6.049 1.00 3.45 H new ATOM 0 HD1 TYR A 66 7.895 11.298 -5.493 1.00 5.63 H new ATOM 0 HD2 TYR A 66 4.605 11.299 -2.727 1.00 4.71 H new ATOM 0 HE1 TYR A 66 9.438 11.945 -3.654 1.00 6.57 H new ATOM 0 HE2 TYR A 66 6.228 11.461 -0.848 1.00 5.75 H new ATOM 0 HH TYR A 66 8.210 12.296 -0.290 1.00 7.46 H new ATOM 1085 N ASP A 67 6.597 11.917 -8.081 1.00 3.42 N ATOM 1086 CA ASP A 67 7.715 11.889 -8.986 1.00 4.11 C ATOM 1087 C ASP A 67 7.943 13.290 -9.546 1.00 4.13 C ATOM 1088 O ASP A 67 9.077 13.763 -9.566 1.00 4.85 O ATOM 1089 CB ASP A 67 7.374 10.897 -10.097 1.00 4.14 C ATOM 1090 CG ASP A 67 7.473 9.443 -9.717 1.00 4.76 C ATOM 1091 OD1 ASP A 67 8.529 9.030 -9.190 1.00 5.11 O ATOM 1092 OD2 ASP A 67 6.516 8.710 -10.027 1.00 5.72 O ATOM 0 H ASP A 67 5.913 11.187 -8.279 1.00 3.42 H new ATOM 0 HA ASP A 67 8.632 11.578 -8.485 1.00 4.11 H new ATOM 0 HB2 ASP A 67 6.359 11.097 -10.441 1.00 4.14 H new ATOM 0 HB3 ASP A 67 8.038 11.081 -10.941 1.00 4.14 H new ATOM 1097 N GLN A 68 6.868 13.983 -9.935 1.00 3.38 N ATOM 1098 CA GLN A 68 6.964 15.315 -10.475 1.00 3.40 C ATOM 1099 C GLN A 68 7.414 16.216 -9.327 1.00 3.70 C ATOM 1100 O GLN A 68 8.560 16.653 -9.293 1.00 4.50 O ATOM 1101 CB GLN A 68 5.619 15.725 -11.108 1.00 2.76 C ATOM 1102 CG GLN A 68 5.716 15.964 -12.624 1.00 3.55 C ATOM 1103 CD GLN A 68 6.672 17.095 -12.972 1.00 3.52 C ATOM 1104 OE1 GLN A 68 6.340 18.263 -12.793 1.00 3.82 O ATOM 1105 NE2 GLN A 68 7.867 16.778 -13.456 1.00 4.46 N ATOM 0 H GLN A 68 5.915 13.624 -9.879 1.00 3.38 H new ATOM 0 HA GLN A 68 7.691 15.393 -11.283 1.00 3.40 H new ATOM 0 HB2 GLN A 68 4.881 14.947 -10.915 1.00 2.76 H new ATOM 0 HB3 GLN A 68 5.258 16.633 -10.625 1.00 2.76 H new ATOM 0 HG2 GLN A 68 6.048 15.048 -13.113 1.00 3.55 H new ATOM 0 HG3 GLN A 68 4.726 16.195 -13.017 1.00 3.55 H new ATOM 0 HE21 GLN A 68 8.118 15.799 -13.595 1.00 4.46 H new ATOM 0 HE22 GLN A 68 8.534 17.513 -13.689 1.00 4.46 H new ATOM 1114 N TYR A 69 6.524 16.492 -8.378 1.00 3.39 N ATOM 1115 CA TYR A 69 6.737 17.457 -7.313 1.00 4.05 C ATOM 1116 C TYR A 69 6.067 16.968 -6.026 1.00 4.24 C ATOM 1117 O TYR A 69 5.092 17.552 -5.554 1.00 4.41 O ATOM 1118 CB TYR A 69 6.230 18.844 -7.751 1.00 4.11 C ATOM 1119 CG TYR A 69 7.176 19.614 -8.662 1.00 4.95 C ATOM 1120 CD1 TYR A 69 7.299 19.248 -10.011 1.00 5.65 C ATOM 1121 CD2 TYR A 69 7.960 20.674 -8.168 1.00 5.78 C ATOM 1122 CE1 TYR A 69 8.289 19.826 -10.823 1.00 6.71 C ATOM 1123 CE2 TYR A 69 8.923 21.284 -8.993 1.00 6.84 C ATOM 1124 CZ TYR A 69 9.100 20.848 -10.313 1.00 7.13 C ATOM 1125 OH TYR A 69 9.950 21.506 -11.149 1.00 8.28 O ATOM 0 H TYR A 69 5.612 16.037 -8.331 1.00 3.39 H new ATOM 0 HA TYR A 69 7.803 17.554 -7.107 1.00 4.05 H new ATOM 0 HB2 TYR A 69 5.276 18.721 -8.263 1.00 4.11 H new ATOM 0 HB3 TYR A 69 6.039 19.443 -6.860 1.00 4.11 H new ATOM 0 HD1 TYR A 69 6.626 18.514 -10.429 1.00 5.65 H new ATOM 0 HD2 TYR A 69 7.822 21.020 -7.154 1.00 5.78 H new ATOM 0 HE1 TYR A 69 8.425 19.483 -11.838 1.00 6.71 H new ATOM 0 HE2 TYR A 69 9.528 22.091 -8.607 1.00 6.84 H new ATOM 0 HH TYR A 69 10.443 22.187 -10.645 1.00 8.28 H new ATOM 1135 N GLY A 70 6.611 15.907 -5.424 1.00 4.62 N ATOM 1136 CA GLY A 70 6.170 15.336 -4.155 1.00 5.21 C ATOM 1137 C GLY A 70 6.508 16.246 -2.989 1.00 6.36 C ATOM 1138 O GLY A 70 7.422 16.003 -2.196 1.00 7.68 O ATOM 0 H GLY A 70 7.402 15.404 -5.826 1.00 4.62 H new ATOM 0 HA2 GLY A 70 5.094 15.166 -4.186 1.00 5.21 H new ATOM 0 HA3 GLY A 70 6.642 14.364 -4.008 1.00 5.21 H new ATOM 1142 N HIS A 71 5.763 17.333 -2.948 1.00 6.26 N ATOM 1143 CA HIS A 71 5.829 18.479 -2.074 1.00 7.42 C ATOM 1144 C HIS A 71 4.668 19.370 -2.499 1.00 6.69 C ATOM 1145 O HIS A 71 3.608 19.354 -1.881 1.00 6.84 O ATOM 1146 CB HIS A 71 7.193 19.184 -2.165 1.00 9.13 C ATOM 1147 CG HIS A 71 7.978 19.025 -3.448 1.00 10.44 C ATOM 1148 ND1 HIS A 71 8.782 17.949 -3.755 1.00 11.69 N ATOM 1149 CD2 HIS A 71 8.064 19.914 -4.485 1.00 11.24 C ATOM 1150 CE1 HIS A 71 9.293 18.158 -4.976 1.00 12.98 C ATOM 1151 NE2 HIS A 71 8.888 19.341 -5.460 1.00 12.79 N ATOM 0 H HIS A 71 5.000 17.442 -3.616 1.00 6.26 H new ATOM 0 HA HIS A 71 5.741 18.202 -1.023 1.00 7.42 H new ATOM 0 HB2 HIS A 71 7.033 20.249 -1.999 1.00 9.13 H new ATOM 0 HB3 HIS A 71 7.813 18.823 -1.344 1.00 9.13 H new ATOM 0 HD1 HIS A 71 8.957 17.139 -3.160 1.00 11.69 H new ATOM 0 HD2 HIS A 71 7.584 20.880 -4.541 1.00 11.24 H new ATOM 0 HE1 HIS A 71 9.941 17.469 -5.498 1.00 12.98 H new ATOM 0 HE2 HIS A 71 9.133 19.745 -6.364 1.00 12.79 H new ATOM 1159 N ALA A 72 4.814 20.036 -3.640 1.00 6.22 N ATOM 1160 CA ALA A 72 3.835 20.964 -4.177 1.00 5.94 C ATOM 1161 C ALA A 72 2.815 20.192 -5.007 1.00 5.00 C ATOM 1162 O ALA A 72 2.517 20.549 -6.143 1.00 5.32 O ATOM 1163 CB ALA A 72 4.559 22.026 -5.007 1.00 7.11 C ATOM 0 H ALA A 72 5.641 19.940 -4.230 1.00 6.22 H new ATOM 0 HA ALA A 72 3.299 21.470 -3.374 1.00 5.94 H new ATOM 0 HB1 ALA A 72 3.831 22.728 -5.415 1.00 7.11 H new ATOM 0 HB2 ALA A 72 5.266 22.563 -4.374 1.00 7.11 H new ATOM 0 HB3 ALA A 72 5.096 21.545 -5.824 1.00 7.11 H new ATOM 1169 N ALA A 73 2.277 19.124 -4.430 1.00 4.53 N ATOM 1170 CA ALA A 73 1.176 18.372 -5.003 1.00 4.51 C ATOM 1171 C ALA A 73 0.385 17.748 -3.861 1.00 6.18 C ATOM 1172 O ALA A 73 -0.626 18.306 -3.427 1.00 7.17 O ATOM 1173 CB ALA A 73 1.692 17.340 -6.014 1.00 3.84 C ATOM 0 H ALA A 73 2.601 18.753 -3.537 1.00 4.53 H new ATOM 0 HA ALA A 73 0.509 19.026 -5.566 1.00 4.51 H new ATOM 0 HB1 ALA A 73 0.850 16.787 -6.431 1.00 3.84 H new ATOM 0 HB2 ALA A 73 2.224 17.851 -6.816 1.00 3.84 H new ATOM 0 HB3 ALA A 73 2.369 16.647 -5.514 1.00 3.84 H new ATOM 1179 N PHE A 74 0.901 16.643 -3.324 1.00 7.12 N ATOM 1180 CA PHE A 74 0.213 15.765 -2.385 1.00 9.09 C ATOM 1181 C PHE A 74 0.136 16.288 -0.951 1.00 10.00 C ATOM 1182 O PHE A 74 -0.051 15.502 -0.026 1.00 11.28 O ATOM 1183 CB PHE A 74 0.867 14.376 -2.412 1.00 10.13 C ATOM 1184 CG PHE A 74 2.216 14.215 -1.720 1.00 11.42 C ATOM 1185 CD1 PHE A 74 3.128 15.281 -1.564 1.00 12.01 C ATOM 1186 CD2 PHE A 74 2.522 12.964 -1.155 1.00 12.49 C ATOM 1187 CE1 PHE A 74 4.354 15.066 -0.914 1.00 13.66 C ATOM 1188 CE2 PHE A 74 3.733 12.764 -0.477 1.00 14.07 C ATOM 1189 CZ PHE A 74 4.675 13.801 -0.404 1.00 14.65 C ATOM 0 H PHE A 74 1.846 16.325 -3.541 1.00 7.12 H new ATOM 0 HA PHE A 74 -0.822 15.716 -2.723 1.00 9.09 H new ATOM 0 HB2 PHE A 74 0.172 13.669 -1.960 1.00 10.13 H new ATOM 0 HB3 PHE A 74 0.988 14.082 -3.455 1.00 10.13 H new ATOM 0 HD1 PHE A 74 2.883 16.262 -1.944 1.00 12.01 H new ATOM 0 HD2 PHE A 74 1.818 12.150 -1.244 1.00 12.49 H new ATOM 0 HE1 PHE A 74 5.054 15.881 -0.806 1.00 13.66 H new ATOM 0 HE2 PHE A 74 3.940 11.812 -0.011 1.00 14.07 H new ATOM 0 HZ PHE A 74 5.642 13.625 0.043 1.00 14.65 H new ATOM 1199 N GLU A 75 0.265 17.597 -0.745 1.00 9.58 N ATOM 1200 CA GLU A 75 0.302 18.182 0.586 1.00 10.59 C ATOM 1201 C GLU A 75 -1.099 18.381 1.195 1.00 11.49 C ATOM 1202 O GLU A 75 -1.228 19.119 2.179 1.00 12.19 O ATOM 1203 CB GLU A 75 1.113 19.485 0.538 1.00 9.79 C ATOM 1204 CG GLU A 75 2.455 19.323 1.258 1.00 10.90 C ATOM 1205 CD GLU A 75 3.136 20.657 1.435 1.00 11.38 C ATOM 1206 OE1 GLU A 75 2.749 21.619 0.749 1.00 11.01 O ATOM 1207 OE2 GLU A 75 4.021 20.739 2.308 1.00 12.51 O ATOM 0 H GLU A 75 0.347 18.279 -1.499 1.00 9.58 H new ATOM 0 HA GLU A 75 0.798 17.481 1.257 1.00 10.59 H new ATOM 0 HB2 GLU A 75 1.285 19.772 -0.499 1.00 9.79 H new ATOM 0 HB3 GLU A 75 0.542 20.290 1.001 1.00 9.79 H new ATOM 0 HG2 GLU A 75 2.296 18.859 2.232 1.00 10.90 H new ATOM 0 HG3 GLU A 75 3.100 18.654 0.688 1.00 10.90 H new ATOM 1214 N GLN A 76 -2.122 17.751 0.609 1.00 11.70 N ATOM 1215 CA GLN A 76 -3.530 18.016 0.853 1.00 12.70 C ATOM 1216 C GLN A 76 -3.847 18.186 2.333 1.00 14.24 C ATOM 1217 O GLN A 76 -3.422 17.339 3.146 1.00 15.09 O ATOM 1218 CB GLN A 76 -4.406 16.933 0.204 1.00 13.23 C ATOM 1219 CG GLN A 76 -5.430 17.530 -0.768 1.00 13.01 C ATOM 1220 CD GLN A 76 -4.817 17.897 -2.118 1.00 12.21 C ATOM 1221 OE1 GLN A 76 -4.870 17.106 -3.060 1.00 12.65 O ATOM 1222 NE2 GLN A 76 -4.223 19.076 -2.258 1.00 11.52 N ATOM 1223 OXT GLN A 76 -4.701 19.040 2.651 1.00 14.81 O ATOM 0 H GLN A 76 -1.977 17.011 -0.078 1.00 11.70 H new ATOM 0 HA GLN A 76 -3.765 18.971 0.383 1.00 12.70 H new ATOM 0 HB2 GLN A 76 -3.772 16.224 -0.328 1.00 13.23 H new ATOM 0 HB3 GLN A 76 -4.927 16.374 0.981 1.00 13.23 H new ATOM 0 HG2 GLN A 76 -6.238 16.815 -0.923 1.00 13.01 H new ATOM 0 HG3 GLN A 76 -5.873 18.420 -0.321 1.00 13.01 H new ATOM 0 HE21 GLN A 76 -4.184 19.724 -1.471 1.00 11.52 H new ATOM 0 HE22 GLN A 76 -3.805 19.334 -3.152 1.00 11.52 H new TER 1232 GLN A 76