USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 131:sc= 0.951 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.818 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -159:sc= 0.3 (180deg=-1.12) USER MOD Set 2.2: A 12 THR OG1 : rot 160:sc= 0.424 USER MOD Single : A 1 MET CE :methyl 172:sc= 0 (180deg=-0.0598) USER MOD Single : A 1 MET N :NH3+ -169:sc= 2.08 (180deg=1.93) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00892 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0494 USER MOD Single : A 11 LYS NZ :NH3+ 149:sc= 1.08 (180deg=0.161) USER MOD Single : A 14 THR OG1 : rot -90:sc= 0.457 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0756 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.285 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ -143:sc= 1.9 (180deg=1.09) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.689 X(o=-0.69,f=-0.7) USER MOD Single : A 33 LYS NZ :NH3+ -131:sc= -0.0205 (180deg=-0.441) USER MOD Single : A 40 GLN : amide:sc= 0.881 K(o=0.88,f=-0.086) USER MOD Single : A 41 GLN : amide:sc= 0.69 K(o=0.69,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 110:sc= 0.59 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 161:sc= -0.0413 (180deg=-0.318) USER MOD Single : A 65 SER OG : rot 73:sc= 1.33 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.167 K(o=-0.17,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.681 -7.580 -4.687 1.00 9.67 N ATOM 2 CA MET A 1 11.583 -7.141 -3.269 1.00 10.38 C ATOM 3 C MET A 1 10.189 -7.333 -2.690 1.00 9.62 C ATOM 4 O MET A 1 9.237 -6.668 -3.086 1.00 9.62 O ATOM 5 CB MET A 1 11.923 -5.640 -3.074 1.00 13.77 C ATOM 6 CG MET A 1 12.177 -5.309 -1.609 1.00 16.29 C ATOM 7 SD MET A 1 12.562 -3.561 -1.294 1.00 17.17 S ATOM 8 CE MET A 1 10.886 -2.903 -1.436 1.00 16.11 C ATOM 0 H1 MET A 1 12.680 -7.604 -4.975 1.00 9.67 H new ATOM 0 H2 MET A 1 11.269 -8.530 -4.786 1.00 9.67 H new ATOM 0 H3 MET A 1 11.162 -6.913 -5.293 1.00 9.67 H new ATOM 0 HA MET A 1 12.310 -7.770 -2.754 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.804 -5.386 -3.663 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.102 -5.029 -3.449 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.297 -5.586 -1.028 1.00 16.29 H new ATOM 0 HG3 MET A 1 13.003 -5.922 -1.248 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.880 -1.855 -1.135 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.549 -2.986 -2.469 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.216 -3.470 -0.789 1.00 16.11 H new ATOM 20 N GLN A 2 9.986 -8.307 -1.822 1.00 9.27 N ATOM 21 CA GLN A 2 8.663 -8.499 -1.228 1.00 9.07 C ATOM 22 C GLN A 2 8.348 -7.527 -0.111 1.00 8.72 C ATOM 23 O GLN A 2 9.229 -7.125 0.641 1.00 8.22 O ATOM 24 CB GLN A 2 8.495 -9.937 -0.725 1.00 14.46 C ATOM 25 CG GLN A 2 9.473 -10.391 0.400 1.00 17.01 C ATOM 26 CD GLN A 2 9.523 -11.920 0.460 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.870 -12.490 1.368 1.00 21.89 O ATOM 28 NE2 GLN A 2 10.287 -12.650 -0.391 1.00 19.49 N ATOM 0 H GLN A 2 10.699 -8.968 -1.513 1.00 9.27 H new ATOM 0 HA GLN A 2 7.951 -8.299 -2.029 1.00 9.07 H new ATOM 0 HB2 GLN A 2 7.475 -10.055 -0.360 1.00 14.46 H new ATOM 0 HB3 GLN A 2 8.611 -10.612 -1.573 1.00 14.46 H new ATOM 0 HG2 GLN A 2 10.470 -9.993 0.210 1.00 17.01 H new ATOM 0 HG3 GLN A 2 9.148 -9.991 1.360 1.00 17.01 H new ATOM 0 HE21 GLN A 2 10.817 -12.184 -1.128 1.00 19.49 H new ATOM 0 HE22 GLN A 2 10.332 -13.664 -0.294 1.00 19.49 H new ATOM 37 N ILE A 3 7.114 -7.103 -0.019 1.00 5.87 N ATOM 38 CA ILE A 3 6.468 -6.472 1.122 1.00 5.07 C ATOM 39 C ILE A 3 5.106 -7.140 1.378 1.00 4.01 C ATOM 40 O ILE A 3 4.528 -7.903 0.564 1.00 4.61 O ATOM 41 CB ILE A 3 6.279 -4.945 0.818 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.355 -4.754 -0.433 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.673 -4.253 0.673 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.022 -3.299 -0.714 1.00 10.83 C ATOM 0 H ILE A 3 6.472 -7.195 -0.806 1.00 5.87 H new ATOM 0 HA ILE A 3 7.085 -6.588 2.013 1.00 5.07 H new ATOM 0 HB ILE A 3 5.774 -4.456 1.651 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.844 -5.183 -1.307 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.429 -5.309 -0.281 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.533 -3.193 0.462 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.234 -4.367 1.600 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.226 -4.716 -0.145 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.380 -3.236 -1.592 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.505 -2.872 0.145 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.942 -2.744 -0.897 1.00 10.83 H new ATOM 56 N PHE A 4 4.675 -7.006 2.592 1.00 4.55 N ATOM 57 CA PHE A 4 3.475 -7.568 3.176 1.00 4.68 C ATOM 58 C PHE A 4 2.525 -6.407 3.326 1.00 5.30 C ATOM 59 O PHE A 4 2.867 -5.383 3.897 1.00 5.58 O ATOM 60 CB PHE A 4 3.687 -8.205 4.542 1.00 4.83 C ATOM 61 CG PHE A 4 4.875 -9.199 4.524 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.997 -10.079 3.407 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.878 -9.152 5.479 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.022 -10.995 3.312 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.910 -10.055 5.406 1.00 10.61 C ATOM 66 CZ PHE A 4 7.009 -10.952 4.311 1.00 8.90 C ATOM 0 H PHE A 4 5.195 -6.451 3.271 1.00 4.55 H new ATOM 0 HA PHE A 4 3.109 -8.369 2.533 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.873 -7.427 5.283 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.779 -8.726 4.847 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.266 -10.025 2.614 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.849 -8.416 6.269 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.065 -11.713 2.506 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.653 -10.083 6.189 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.859 -11.614 4.244 1.00 8.90 H new ATOM 76 N VAL A 5 1.267 -6.651 2.929 1.00 4.44 N ATOM 77 CA VAL A 5 0.122 -5.798 3.169 1.00 3.87 C ATOM 78 C VAL A 5 -0.938 -6.474 4.055 1.00 4.93 C ATOM 79 O VAL A 5 -1.384 -7.583 3.743 1.00 6.84 O ATOM 80 CB VAL A 5 -0.602 -5.361 1.918 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.694 -4.367 2.257 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.365 -4.698 0.958 1.00 9.13 C ATOM 0 H VAL A 5 1.022 -7.493 2.407 1.00 4.44 H new ATOM 0 HA VAL A 5 0.565 -4.931 3.659 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.039 -6.247 1.457 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.205 -4.063 1.344 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.409 -4.830 2.936 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.254 -3.492 2.735 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.169 -4.387 0.060 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.811 -3.825 1.435 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.150 -5.404 0.687 1.00 9.13 H new ATOM 92 N LYS A 6 -1.230 -5.881 5.231 1.00 6.04 N ATOM 93 CA LYS A 6 -2.145 -6.403 6.278 1.00 6.12 C ATOM 94 C LYS A 6 -3.489 -5.649 6.195 1.00 6.57 C ATOM 95 O LYS A 6 -3.661 -4.551 5.629 1.00 5.76 O ATOM 96 CB LYS A 6 -1.514 -6.295 7.703 1.00 7.45 C ATOM 97 CG LYS A 6 -0.501 -7.459 7.881 1.00 11.12 C ATOM 98 CD LYS A 6 0.092 -7.624 9.303 1.00 14.54 C ATOM 99 CE LYS A 6 1.033 -8.796 9.386 1.00 18.84 C ATOM 100 NZ LYS A 6 0.208 -9.966 9.131 1.00 20.55 N ATOM 0 H LYS A 6 -0.818 -4.985 5.492 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.319 -7.464 6.099 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.013 -5.335 7.824 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.290 -6.348 8.466 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -0.994 -8.391 7.603 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.320 -7.311 7.180 1.00 11.12 H new ATOM 0 HD2 LYS A 6 0.621 -6.713 9.584 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.717 -7.757 10.021 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.834 -8.711 8.651 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.505 -8.853 10.367 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.679 -10.812 9.510 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.716 -9.847 9.594 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.070 -10.077 8.106 1.00 20.55 H new ATOM 114 N THR A 7 -4.568 -6.228 6.770 1.00 7.41 N ATOM 115 CA THR A 7 -5.876 -5.528 6.685 1.00 7.48 C ATOM 116 C THR A 7 -6.814 -5.979 7.833 1.00 8.75 C ATOM 117 O THR A 7 -6.507 -6.932 8.587 1.00 8.58 O ATOM 118 CB THR A 7 -6.531 -5.737 5.287 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.659 -4.774 5.114 1.00 11.78 O ATOM 120 CG2 THR A 7 -7.233 -7.089 5.090 1.00 9.17 C ATOM 0 H THR A 7 -4.570 -7.119 7.267 1.00 7.41 H new ATOM 0 HA THR A 7 -5.702 -4.458 6.803 1.00 7.48 H new ATOM 0 HB THR A 7 -5.694 -5.630 4.597 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.069 -4.905 4.234 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.656 -7.137 4.087 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.511 -7.896 5.218 1.00 9.17 H new ATOM 0 HG23 THR A 7 -8.031 -7.195 5.825 1.00 9.17 H new ATOM 128 N LEU A 8 -7.980 -5.269 8.039 1.00 9.84 N ATOM 129 CA LEU A 8 -8.791 -5.367 9.259 1.00 14.15 C ATOM 130 C LEU A 8 -9.289 -6.776 9.731 1.00 17.37 C ATOM 131 O LEU A 8 -9.395 -7.115 10.886 1.00 17.01 O ATOM 132 CB LEU A 8 -10.120 -4.616 9.157 1.00 16.63 C ATOM 133 CG LEU A 8 -9.954 -3.140 8.820 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.295 -2.451 8.888 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.057 -2.477 9.847 1.00 18.59 C ATOM 0 H LEU A 8 -8.362 -4.621 7.350 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.052 -4.969 9.954 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.739 -5.088 8.394 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.655 -4.708 10.102 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.524 -3.060 7.821 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -11.174 -1.395 8.647 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -11.977 -2.911 8.173 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.704 -2.549 9.894 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.941 -1.421 9.602 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.504 -2.573 10.836 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -8.080 -2.960 9.842 1.00 18.59 H new ATOM 147 N THR A 9 -9.581 -7.695 8.786 1.00 18.33 N ATOM 148 CA THR A 9 -10.078 -8.994 8.951 1.00 19.24 C ATOM 149 C THR A 9 -9.001 -9.987 9.332 1.00 19.48 C ATOM 150 O THR A 9 -9.254 -11.171 9.594 1.00 23.14 O ATOM 151 CB THR A 9 -10.702 -9.434 7.638 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.711 -9.284 6.560 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.858 -8.447 7.236 1.00 19.70 C ATOM 0 H THR A 9 -9.444 -7.478 7.799 1.00 18.33 H new ATOM 0 HA THR A 9 -10.806 -8.974 9.762 1.00 19.24 H new ATOM 0 HB THR A 9 -11.053 -10.459 7.762 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.107 -9.568 5.710 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.300 -8.769 6.293 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.622 -8.445 8.014 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.454 -7.441 7.122 1.00 19.70 H new ATOM 161 N GLY A 10 -7.758 -9.596 9.413 1.00 19.43 N ATOM 162 CA GLY A 10 -6.558 -10.283 9.802 1.00 18.74 C ATOM 163 C GLY A 10 -5.821 -10.875 8.653 1.00 17.62 C ATOM 164 O GLY A 10 -4.803 -11.543 8.790 1.00 19.74 O ATOM 0 H GLY A 10 -7.533 -8.632 9.167 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.903 -9.587 10.326 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.813 -11.074 10.508 1.00 18.74 H new ATOM 168 N LYS A 11 -6.353 -10.611 7.400 1.00 13.56 N ATOM 169 CA LYS A 11 -5.757 -11.019 6.121 1.00 11.91 C ATOM 170 C LYS A 11 -4.327 -10.350 5.829 1.00 10.18 C ATOM 171 O LYS A 11 -4.066 -9.159 6.011 1.00 9.10 O ATOM 172 CB LYS A 11 -6.771 -10.964 4.921 1.00 13.43 C ATOM 173 CG LYS A 11 -6.267 -11.702 3.699 1.00 16.69 C ATOM 174 CD LYS A 11 -7.230 -11.430 2.526 1.00 17.92 C ATOM 175 CE LYS A 11 -6.943 -12.134 1.204 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.052 -11.857 0.225 1.00 21.93 N ATOM 0 H LYS A 11 -7.226 -10.097 7.280 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.524 -12.078 6.229 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.722 -11.394 5.234 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.962 -9.923 4.659 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.260 -11.371 3.446 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.209 -12.772 3.900 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.235 -11.708 2.844 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.240 -10.356 2.340 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.992 -11.789 0.797 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.849 -13.208 1.367 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.669 -11.853 -0.742 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.779 -12.596 0.306 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.476 -10.930 0.433 1.00 21.93 H new ATOM 190 N THR A 12 -3.383 -11.203 5.276 1.00 9.63 N ATOM 191 CA THR A 12 -2.067 -10.757 4.846 1.00 9.85 C ATOM 192 C THR A 12 -1.824 -11.150 3.387 1.00 11.66 C ATOM 193 O THR A 12 -2.092 -12.314 2.997 1.00 12.33 O ATOM 194 CB THR A 12 -0.970 -11.349 5.687 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.196 -11.245 7.068 1.00 10.91 O ATOM 196 CG2 THR A 12 0.340 -10.545 5.405 1.00 9.63 C ATOM 0 H THR A 12 -3.546 -12.200 5.133 1.00 9.63 H new ATOM 0 HA THR A 12 -2.048 -9.673 4.957 1.00 9.85 H new ATOM 0 HB THR A 12 -0.914 -12.405 5.424 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.644 -11.903 7.540 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.154 -10.954 6.003 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.593 -10.621 4.348 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.188 -9.498 5.667 1.00 9.63 H new ATOM 204 N ILE A 13 -1.347 -10.295 2.525 1.00 10.42 N ATOM 205 CA ILE A 13 -1.106 -10.543 1.087 1.00 11.84 C ATOM 206 C ILE A 13 0.336 -10.072 0.963 1.00 10.55 C ATOM 207 O ILE A 13 0.820 -9.165 1.633 1.00 11.92 O ATOM 208 CB ILE A 13 -2.056 -9.972 0.118 1.00 14.86 C ATOM 209 CG1 ILE A 13 -2.020 -8.434 0.180 1.00 14.87 C ATOM 210 CG2 ILE A 13 -3.495 -10.459 0.454 1.00 17.08 C ATOM 211 CD1 ILE A 13 -2.809 -7.836 -1.023 1.00 16.46 C ATOM 0 H ILE A 13 -1.094 -9.346 2.800 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.273 -11.583 0.807 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.775 -10.298 -0.883 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -2.454 -8.089 1.118 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -0.988 -8.085 0.159 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -4.199 -10.037 -0.263 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -3.532 -11.547 0.401 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.763 -10.135 1.460 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -2.779 -6.748 -0.973 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -2.356 -8.169 -1.957 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.845 -8.173 -0.982 1.00 16.46 H new ATOM 223 N THR A 14 1.047 -10.776 0.078 1.00 9.39 N ATOM 224 CA THR A 14 2.449 -10.610 -0.166 1.00 9.63 C ATOM 225 C THR A 14 2.697 -10.184 -1.531 1.00 11.20 C ATOM 226 O THR A 14 2.339 -10.901 -2.458 1.00 11.63 O ATOM 227 CB THR A 14 3.248 -11.858 0.181 1.00 10.38 C ATOM 228 OG1 THR A 14 3.205 -12.191 1.574 1.00 16.30 O ATOM 229 CG2 THR A 14 4.706 -11.672 -0.176 1.00 11.66 C ATOM 0 H THR A 14 0.628 -11.502 -0.502 1.00 9.39 H new ATOM 0 HA THR A 14 2.796 -9.821 0.500 1.00 9.63 H new ATOM 0 HB THR A 14 2.786 -12.661 -0.393 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.945 -11.748 2.039 1.00 16.30 H new ATOM 0 HG21 THR A 14 5.261 -12.575 0.079 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.797 -11.480 -1.245 1.00 11.66 H new ATOM 0 HG23 THR A 14 5.112 -10.827 0.380 1.00 11.66 H new ATOM 237 N LEU A 15 3.352 -9.044 -1.758 1.00 8.29 N ATOM 238 CA LEU A 15 3.527 -8.496 -3.023 1.00 9.03 C ATOM 239 C LEU A 15 5.031 -8.277 -3.420 1.00 8.59 C ATOM 240 O LEU A 15 5.763 -7.527 -2.808 1.00 7.79 O ATOM 241 CB LEU A 15 2.899 -7.091 -2.995 1.00 11.08 C ATOM 242 CG LEU A 15 1.338 -7.073 -2.770 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.889 -5.616 -2.804 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.542 -7.816 -3.846 1.00 15.27 C ATOM 0 H LEU A 15 3.774 -8.489 -1.013 1.00 8.29 H new ATOM 0 HA LEU A 15 3.080 -9.190 -3.735 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.374 -6.511 -2.203 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.123 -6.589 -3.936 1.00 11.08 H new ATOM 0 HG LEU A 15 1.146 -7.574 -1.821 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.189 -5.564 -2.651 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.395 -5.061 -2.014 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.140 -5.180 -3.771 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.522 -7.756 -3.618 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.731 -7.360 -4.818 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.850 -8.861 -3.870 1.00 15.27 H new ATOM 256 N GLU A 16 5.556 -9.025 -4.429 1.00 11.04 N ATOM 257 CA GLU A 16 6.851 -8.831 -4.995 1.00 11.50 C ATOM 258 C GLU A 16 6.876 -7.589 -5.878 1.00 10.13 C ATOM 259 O GLU A 16 6.213 -7.541 -6.923 1.00 9.83 O ATOM 260 CB GLU A 16 7.290 -10.055 -5.863 1.00 17.22 C ATOM 261 CG GLU A 16 8.696 -9.945 -6.430 1.00 23.33 C ATOM 262 CD GLU A 16 9.695 -10.591 -5.507 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.604 -11.840 -5.367 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.625 -9.900 -4.956 1.00 28.90 O ATOM 0 H GLU A 16 5.045 -9.795 -4.860 1.00 11.04 H new ATOM 0 HA GLU A 16 7.542 -8.713 -4.160 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.225 -10.958 -5.256 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.586 -10.173 -6.687 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.737 -10.422 -7.409 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.954 -8.896 -6.576 1.00 23.33 H new ATOM 271 N VAL A 17 7.689 -6.609 -5.427 1.00 8.99 N ATOM 272 CA VAL A 17 7.733 -5.285 -6.017 1.00 8.85 C ATOM 273 C VAL A 17 9.166 -4.890 -6.262 1.00 8.04 C ATOM 274 O VAL A 17 10.159 -5.523 -5.899 1.00 8.99 O ATOM 275 CB VAL A 17 7.120 -4.251 -5.086 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.622 -4.625 -5.045 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.685 -4.256 -3.703 1.00 10.54 C ATOM 0 H VAL A 17 8.328 -6.730 -4.641 1.00 8.99 H new ATOM 0 HA VAL A 17 7.169 -5.317 -6.949 1.00 8.85 H new ATOM 0 HB VAL A 17 7.325 -3.246 -5.455 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.091 -3.931 -4.394 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.205 -4.569 -6.051 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.511 -5.639 -4.662 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.192 -3.489 -3.106 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.521 -5.232 -3.246 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.755 -4.051 -3.746 1.00 10.54 H new ATOM 287 N GLU A 18 9.297 -3.780 -6.942 1.00 7.29 N ATOM 288 CA GLU A 18 10.479 -3.073 -7.119 1.00 7.08 C ATOM 289 C GLU A 18 10.587 -1.942 -6.045 1.00 6.45 C ATOM 290 O GLU A 18 9.545 -1.439 -5.621 1.00 5.28 O ATOM 291 CB GLU A 18 10.672 -2.553 -8.532 1.00 10.28 C ATOM 292 CG GLU A 18 10.357 -3.603 -9.629 1.00 12.65 C ATOM 293 CD GLU A 18 11.280 -4.819 -9.740 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.484 -4.687 -10.162 1.00 18.17 O ATOM 295 OE2 GLU A 18 10.757 -5.956 -9.483 1.00 14.33 O ATOM 0 H GLU A 18 8.505 -3.339 -7.409 1.00 7.29 H new ATOM 0 HA GLU A 18 11.302 -3.773 -6.973 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.033 -1.682 -8.680 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.702 -2.216 -8.649 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.343 -3.967 -9.463 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.359 -3.092 -10.592 1.00 12.65 H new ATOM 302 N PRO A 19 11.714 -1.458 -5.565 1.00 7.24 N ATOM 303 CA PRO A 19 11.813 -0.329 -4.606 1.00 7.07 C ATOM 304 C PRO A 19 11.409 0.967 -5.150 1.00 6.65 C ATOM 305 O PRO A 19 11.081 1.894 -4.379 1.00 6.37 O ATOM 306 CB PRO A 19 13.318 -0.255 -4.202 1.00 7.61 C ATOM 307 CG PRO A 19 13.982 -0.791 -5.527 1.00 8.16 C ATOM 308 CD PRO A 19 13.061 -1.962 -5.935 1.00 7.49 C ATOM 0 HA PRO A 19 11.133 -0.518 -3.776 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.635 0.759 -3.957 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.549 -0.878 -3.338 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.020 -0.021 -6.298 1.00 8.16 H new ATOM 0 HG3 PRO A 19 15.006 -1.124 -5.358 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.133 -2.182 -7.000 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.311 -2.879 -5.402 1.00 7.49 H new ATOM 316 N SER A 20 11.387 1.093 -6.454 1.00 6.80 N ATOM 317 CA SER A 20 11.177 2.307 -7.184 1.00 6.28 C ATOM 318 C SER A 20 9.698 2.417 -7.591 1.00 8.45 C ATOM 319 O SER A 20 9.188 3.409 -8.146 1.00 7.26 O ATOM 320 CB SER A 20 12.030 2.279 -8.493 1.00 8.57 C ATOM 321 OG SER A 20 11.947 0.942 -9.119 1.00 11.13 O ATOM 0 H SER A 20 11.525 0.292 -7.070 1.00 6.80 H new ATOM 0 HA SER A 20 11.463 3.150 -6.555 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.671 3.038 -9.188 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.068 2.520 -8.266 1.00 8.57 H new ATOM 0 HG SER A 20 12.482 0.931 -9.940 1.00 11.13 H new ATOM 327 N ASP A 21 8.927 1.309 -7.310 1.00 7.50 N ATOM 328 CA ASP A 21 7.505 1.293 -7.387 1.00 7.70 C ATOM 329 C ASP A 21 6.895 2.327 -6.403 1.00 7.08 C ATOM 330 O ASP A 21 7.399 2.620 -5.290 1.00 8.11 O ATOM 331 CB ASP A 21 6.880 -0.140 -7.182 1.00 11.00 C ATOM 332 CG ASP A 21 7.231 -1.004 -8.360 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.600 -0.549 -9.452 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.020 -2.270 -8.121 1.00 14.36 O ATOM 0 H ASP A 21 9.327 0.415 -7.025 1.00 7.50 H new ATOM 0 HA ASP A 21 7.245 1.581 -8.405 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.258 -0.587 -6.262 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.797 -0.067 -7.079 1.00 11.00 H new ATOM 339 N THR A 22 5.779 2.945 -6.785 1.00 5.37 N ATOM 340 CA THR A 22 5.015 3.959 -6.036 1.00 6.01 C ATOM 341 C THR A 22 3.940 3.349 -5.149 1.00 8.01 C ATOM 342 O THR A 22 3.567 2.182 -5.332 1.00 8.11 O ATOM 343 CB THR A 22 4.353 5.065 -6.891 1.00 8.92 C ATOM 344 OG1 THR A 22 3.464 4.484 -7.847 1.00 10.22 O ATOM 345 CG2 THR A 22 5.411 5.910 -7.606 1.00 9.65 C ATOM 0 H THR A 22 5.349 2.741 -7.687 1.00 5.37 H new ATOM 0 HA THR A 22 5.792 4.430 -5.434 1.00 6.01 H new ATOM 0 HB THR A 22 3.786 5.715 -6.225 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.049 5.193 -8.381 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.920 6.681 -8.201 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.061 6.380 -6.868 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.006 5.272 -8.259 1.00 9.65 H new ATOM 353 N ILE A 23 3.356 4.114 -4.152 1.00 8.32 N ATOM 354 CA ILE A 23 2.221 3.742 -3.413 1.00 9.92 C ATOM 355 C ILE A 23 0.942 3.635 -4.315 1.00 10.01 C ATOM 356 O ILE A 23 0.172 2.706 -4.077 1.00 8.71 O ATOM 357 CB ILE A 23 1.911 4.851 -2.326 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.201 5.139 -1.514 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.721 4.389 -1.321 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.012 3.905 -1.005 1.00 12.30 C ATOM 0 H ILE A 23 3.723 5.026 -3.881 1.00 8.32 H new ATOM 0 HA ILE A 23 2.440 2.773 -2.965 1.00 9.92 H new ATOM 0 HB ILE A 23 1.578 5.753 -2.840 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.862 5.746 -2.133 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.928 5.745 -0.650 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.537 5.176 -0.589 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.188 4.206 -1.894 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.015 3.475 -0.805 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.888 4.247 -0.454 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.384 3.302 -0.350 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.331 3.303 -1.856 1.00 12.30 H new ATOM 372 N GLU A 24 0.764 4.486 -5.363 1.00 9.54 N ATOM 373 CA GLU A 24 -0.304 4.366 -6.403 1.00 11.81 C ATOM 374 C GLU A 24 -0.183 3.070 -7.238 1.00 11.14 C ATOM 375 O GLU A 24 -1.185 2.401 -7.479 1.00 10.62 O ATOM 376 CB GLU A 24 -0.387 5.594 -7.332 1.00 19.24 C ATOM 377 CG GLU A 24 -1.674 5.664 -8.202 1.00 27.76 C ATOM 378 CD GLU A 24 -1.631 6.757 -9.262 1.00 32.92 C ATOM 379 OE1 GLU A 24 -1.732 7.990 -8.957 1.00 34.80 O ATOM 380 OE2 GLU A 24 -1.523 6.368 -10.455 1.00 36.51 O ATOM 0 H GLU A 24 1.370 5.292 -5.514 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.236 4.317 -5.839 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.326 6.497 -6.725 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.481 5.594 -7.991 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.826 4.701 -8.690 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.533 5.832 -7.553 1.00 27.76 H new ATOM 387 N ASN A 25 1.050 2.594 -7.583 1.00 9.43 N ATOM 388 CA ASN A 25 1.354 1.307 -8.166 1.00 10.96 C ATOM 389 C ASN A 25 1.070 0.114 -7.217 1.00 9.68 C ATOM 390 O ASN A 25 0.605 -0.916 -7.727 1.00 9.33 O ATOM 391 CB ASN A 25 2.763 1.331 -8.822 1.00 16.78 C ATOM 392 CG ASN A 25 3.080 0.150 -9.749 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.946 -0.627 -9.309 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.539 0.182 -10.982 1.00 24.70 N ATOM 0 H ASN A 25 1.890 3.154 -7.441 1.00 9.43 H new ATOM 0 HA ASN A 25 0.652 1.120 -8.978 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.864 2.255 -9.392 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.512 1.361 -8.031 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.837 -0.491 -11.688 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.831 0.880 -11.210 1.00 24.70 H new ATOM 401 N VAL A 26 1.402 0.152 -5.904 1.00 6.52 N ATOM 402 CA VAL A 26 1.077 -0.901 -4.975 1.00 5.53 C ATOM 403 C VAL A 26 -0.392 -1.008 -4.782 1.00 4.42 C ATOM 404 O VAL A 26 -0.948 -2.066 -4.718 1.00 3.40 O ATOM 405 CB VAL A 26 1.639 -0.733 -3.581 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.285 -1.955 -2.676 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.166 -0.696 -3.726 1.00 8.12 C ATOM 0 H VAL A 26 1.906 0.930 -5.479 1.00 6.52 H new ATOM 0 HA VAL A 26 1.524 -1.780 -5.440 1.00 5.53 H new ATOM 0 HB VAL A 26 1.227 0.169 -3.128 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.703 -1.804 -1.681 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.202 -2.052 -2.604 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.703 -2.863 -3.111 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.622 -0.575 -2.743 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.512 -1.627 -4.175 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.451 0.141 -4.363 1.00 8.12 H new ATOM 417 N LYS A 27 -1.144 0.128 -4.758 1.00 2.64 N ATOM 418 CA LYS A 27 -2.635 0.172 -4.812 1.00 4.14 C ATOM 419 C LYS A 27 -3.299 -0.456 -6.016 1.00 5.58 C ATOM 420 O LYS A 27 -4.208 -1.296 -5.906 1.00 4.11 O ATOM 421 CB LYS A 27 -3.272 1.564 -4.503 1.00 3.97 C ATOM 422 CG LYS A 27 -2.891 2.175 -3.131 1.00 7.45 C ATOM 423 CD LYS A 27 -3.262 3.709 -3.035 1.00 9.02 C ATOM 424 CE LYS A 27 -3.145 4.099 -1.577 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.402 5.510 -1.358 1.00 15.47 N ATOM 0 H LYS A 27 -0.724 1.056 -4.700 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.860 -0.491 -3.977 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.979 2.262 -5.287 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.357 1.468 -4.551 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.402 1.629 -2.338 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.821 2.051 -2.965 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.590 4.308 -3.650 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.273 3.886 -3.402 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.848 3.509 -0.989 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.145 3.855 -1.218 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.767 5.867 -0.616 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.233 6.035 -2.240 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.390 5.641 -1.061 1.00 15.47 H new ATOM 439 N ALA A 28 -2.789 -0.139 -7.203 1.00 6.61 N ATOM 440 CA ALA A 28 -3.145 -0.900 -8.397 1.00 7.74 C ATOM 441 C ALA A 28 -2.920 -2.400 -8.418 1.00 9.17 C ATOM 442 O ALA A 28 -3.730 -3.129 -9.006 1.00 11.45 O ATOM 443 CB ALA A 28 -2.351 -0.302 -9.560 1.00 7.68 C ATOM 0 H ALA A 28 -2.137 0.629 -7.363 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.230 -0.809 -8.449 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.586 -0.842 -10.477 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.616 0.749 -9.679 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.284 -0.386 -9.353 1.00 7.68 H new ATOM 449 N LYS A 29 -1.761 -2.810 -7.844 1.00 8.96 N ATOM 450 CA LYS A 29 -1.418 -4.210 -7.674 1.00 7.90 C ATOM 451 C LYS A 29 -2.372 -4.981 -6.745 1.00 6.92 C ATOM 452 O LYS A 29 -2.645 -6.145 -7.113 1.00 6.87 O ATOM 453 CB LYS A 29 0.024 -4.354 -7.090 1.00 10.28 C ATOM 454 CG LYS A 29 0.564 -5.794 -7.207 1.00 14.94 C ATOM 455 CD LYS A 29 2.065 -5.906 -6.806 1.00 19.69 C ATOM 456 CE LYS A 29 3.047 -5.928 -7.958 1.00 22.63 C ATOM 457 NZ LYS A 29 3.217 -4.669 -8.666 1.00 24.98 N ATOM 0 H LYS A 29 -1.052 -2.167 -7.493 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.495 -4.641 -8.672 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.695 -3.673 -7.614 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.020 -4.054 -6.042 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -0.028 -6.453 -6.572 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.439 -6.143 -8.232 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.313 -5.067 -6.156 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.200 -6.815 -6.219 1.00 19.69 H new ATOM 0 HE2 LYS A 29 4.018 -6.244 -7.577 1.00 22.63 H new ATOM 0 HE3 LYS A 29 2.724 -6.685 -8.673 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 3.908 -4.793 -9.433 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.305 -4.370 -9.066 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.560 -3.943 -8.005 1.00 24.98 H new ATOM 471 N ILE A 30 -2.860 -4.342 -5.660 1.00 4.57 N ATOM 472 CA ILE A 30 -3.887 -4.787 -4.761 1.00 5.58 C ATOM 473 C ILE A 30 -5.231 -4.785 -5.580 1.00 7.26 C ATOM 474 O ILE A 30 -5.963 -5.799 -5.472 1.00 9.46 O ATOM 475 CB ILE A 30 -3.982 -3.962 -3.484 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.762 -4.421 -2.652 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.317 -4.223 -2.766 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.736 -3.806 -1.293 1.00 2.00 C ATOM 0 H ILE A 30 -2.499 -3.427 -5.389 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.651 -5.788 -4.399 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.964 -2.887 -3.662 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.779 -5.507 -2.556 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.846 -4.162 -3.183 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.364 -3.624 -1.857 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.143 -3.951 -3.423 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.391 -5.280 -2.509 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.860 -4.161 -0.750 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.691 -2.721 -1.386 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.638 -4.086 -0.749 1.00 2.00 H new ATOM 490 N GLN A 31 -5.545 -3.786 -6.426 1.00 7.06 N ATOM 491 CA GLN A 31 -6.800 -3.859 -7.210 1.00 8.67 C ATOM 492 C GLN A 31 -6.904 -5.065 -8.144 1.00 10.90 C ATOM 493 O GLN A 31 -7.979 -5.660 -8.193 1.00 9.63 O ATOM 494 CB GLN A 31 -6.940 -2.581 -8.070 1.00 9.12 C ATOM 495 CG GLN A 31 -8.319 -2.390 -8.707 1.00 10.76 C ATOM 496 CD GLN A 31 -8.358 -1.225 -9.651 1.00 13.78 C ATOM 497 OE1 GLN A 31 -9.343 -0.466 -9.681 1.00 14.48 O ATOM 498 NE2 GLN A 31 -7.300 -0.871 -10.418 1.00 14.76 N ATOM 0 H GLN A 31 -4.979 -2.953 -6.584 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.596 -3.959 -6.472 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.718 -1.714 -7.448 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.190 -2.606 -8.860 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.597 -3.297 -9.243 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.061 -2.243 -7.922 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -6.464 -1.455 -10.434 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -7.339 -0.021 -10.980 1.00 14.76 H new ATOM 507 N ASP A 32 -5.770 -5.369 -8.855 1.00 10.93 N ATOM 508 CA ASP A 32 -5.661 -6.550 -9.686 1.00 14.01 C ATOM 509 C ASP A 32 -6.062 -7.791 -8.852 1.00 14.04 C ATOM 510 O ASP A 32 -7.023 -8.405 -9.201 1.00 13.39 O ATOM 511 CB ASP A 32 -4.230 -6.793 -10.216 1.00 18.01 C ATOM 512 CG ASP A 32 -3.898 -5.753 -11.214 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.831 -5.263 -11.906 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.709 -5.359 -11.351 1.00 26.29 O ATOM 0 H ASP A 32 -4.931 -4.789 -8.848 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.318 -6.391 -10.541 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.515 -6.766 -9.394 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -4.160 -7.783 -10.667 1.00 18.01 H new ATOM 519 N LYS A 33 -5.244 -8.145 -7.829 1.00 14.22 N ATOM 520 CA LYS A 33 -5.384 -9.333 -6.995 1.00 14.00 C ATOM 521 C LYS A 33 -6.650 -9.402 -6.124 1.00 12.37 C ATOM 522 O LYS A 33 -7.351 -10.416 -6.104 1.00 12.17 O ATOM 523 CB LYS A 33 -4.174 -9.426 -6.049 1.00 18.62 C ATOM 524 CG LYS A 33 -4.136 -10.639 -5.079 1.00 24.00 C ATOM 525 CD LYS A 33 -3.058 -10.498 -4.011 1.00 27.61 C ATOM 526 CE LYS A 33 -1.682 -11.132 -4.470 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.931 -12.595 -4.354 1.00 30.06 N ATOM 0 H LYS A 33 -4.440 -7.577 -7.564 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.453 -10.158 -7.704 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -3.269 -9.448 -6.656 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.137 -8.514 -5.454 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -5.108 -10.746 -4.598 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -3.961 -11.551 -5.649 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.912 -9.443 -3.780 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.392 -10.982 -3.093 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.426 -10.846 -5.490 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.858 -10.811 -3.833 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -1.150 -13.040 -3.830 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.824 -12.756 -3.846 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.993 -13.013 -5.304 1.00 30.06 H new ATOM 541 N GLU A 34 -7.025 -8.315 -5.390 1.00 10.11 N ATOM 542 CA GLU A 34 -8.051 -8.224 -4.356 1.00 10.07 C ATOM 543 C GLU A 34 -9.318 -7.543 -4.796 1.00 9.32 C ATOM 544 O GLU A 34 -10.359 -7.564 -4.140 1.00 11.61 O ATOM 545 CB GLU A 34 -7.473 -7.453 -3.166 1.00 14.77 C ATOM 546 CG GLU A 34 -6.548 -8.356 -2.306 1.00 18.75 C ATOM 547 CD GLU A 34 -7.274 -9.539 -1.731 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.154 -9.317 -0.853 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.942 -10.748 -1.959 1.00 21.95 O ATOM 0 H GLU A 34 -6.568 -7.415 -5.533 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.324 -9.248 -4.100 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -6.911 -6.591 -3.526 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.285 -7.069 -2.549 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.716 -8.706 -2.917 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.121 -7.766 -1.495 1.00 18.75 H new ATOM 556 N GLY A 35 -9.337 -6.908 -5.960 1.00 7.22 N ATOM 557 CA GLY A 35 -10.578 -6.324 -6.535 1.00 6.29 C ATOM 558 C GLY A 35 -10.895 -4.933 -6.018 1.00 6.93 C ATOM 559 O GLY A 35 -11.963 -4.433 -6.365 1.00 7.41 O ATOM 0 H GLY A 35 -8.509 -6.775 -6.541 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.482 -6.285 -7.620 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.416 -6.984 -6.313 1.00 6.29 H new ATOM 563 N ILE A 36 -10.050 -4.224 -5.186 1.00 5.86 N ATOM 564 CA ILE A 36 -10.371 -2.987 -4.466 1.00 6.07 C ATOM 565 C ILE A 36 -9.929 -1.709 -5.288 1.00 6.36 C ATOM 566 O ILE A 36 -8.765 -1.739 -5.609 1.00 6.18 O ATOM 567 CB ILE A 36 -9.621 -2.990 -3.106 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.916 -4.282 -2.237 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.041 -1.817 -2.265 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.860 -4.451 -1.115 1.00 9.49 C ATOM 0 H ILE A 36 -9.094 -4.534 -5.009 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.450 -2.946 -4.318 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.563 -2.953 -3.365 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.911 -4.209 -1.797 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.915 -5.164 -2.878 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.504 -1.838 -1.317 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.811 -0.891 -2.792 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.113 -1.870 -2.076 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.086 -5.345 -0.534 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.869 -4.548 -1.559 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.881 -3.579 -0.462 1.00 9.49 H new ATOM 582 N PRO A 37 -10.690 -0.654 -5.569 1.00 8.65 N ATOM 583 CA PRO A 37 -10.207 0.451 -6.357 1.00 9.18 C ATOM 584 C PRO A 37 -9.205 1.341 -5.620 1.00 9.85 C ATOM 585 O PRO A 37 -9.341 1.466 -4.423 1.00 8.51 O ATOM 586 CB PRO A 37 -11.521 1.240 -6.787 1.00 11.42 C ATOM 587 CG PRO A 37 -12.433 0.897 -5.537 1.00 9.27 C ATOM 588 CD PRO A 37 -12.042 -0.570 -5.168 1.00 8.33 C ATOM 0 HA PRO A 37 -9.635 0.100 -7.216 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.351 2.310 -6.904 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.941 0.880 -7.726 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.246 1.580 -4.708 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.492 0.977 -5.783 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.158 -0.762 -4.101 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.663 -1.296 -5.692 1.00 8.33 H new ATOM 596 N PRO A 38 -8.202 1.901 -6.256 1.00 8.71 N ATOM 597 CA PRO A 38 -7.110 2.651 -5.592 1.00 9.08 C ATOM 598 C PRO A 38 -7.591 3.992 -4.998 1.00 9.28 C ATOM 599 O PRO A 38 -6.829 4.514 -4.167 1.00 6.50 O ATOM 600 CB PRO A 38 -5.952 2.708 -6.625 1.00 10.31 C ATOM 601 CG PRO A 38 -6.712 2.583 -7.993 1.00 10.81 C ATOM 602 CD PRO A 38 -7.883 1.615 -7.687 1.00 12.00 C ATOM 0 HA PRO A 38 -6.737 2.159 -4.694 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.392 3.640 -6.556 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.239 1.896 -6.481 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -7.075 3.551 -8.338 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.063 2.189 -8.775 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.739 1.802 -8.335 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.593 0.575 -7.834 1.00 12.00 H new ATOM 610 N ASP A 39 -8.834 4.401 -5.329 1.00 11.20 N ATOM 611 CA ASP A 39 -9.559 5.532 -4.844 1.00 14.96 C ATOM 612 C ASP A 39 -10.130 5.308 -3.476 1.00 13.99 C ATOM 613 O ASP A 39 -10.380 6.244 -2.707 1.00 13.75 O ATOM 614 CB ASP A 39 -10.843 5.610 -5.750 1.00 24.16 C ATOM 615 CG ASP A 39 -10.447 5.946 -7.189 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.934 7.085 -7.452 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.819 5.124 -8.049 1.00 35.55 O ATOM 0 H ASP A 39 -9.384 3.878 -6.010 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.892 6.394 -4.841 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.376 4.659 -5.723 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.525 6.368 -5.365 1.00 24.16 H new ATOM 622 N GLN A 40 -10.268 4.054 -3.053 1.00 11.60 N ATOM 623 CA GLN A 40 -10.700 3.708 -1.735 1.00 10.76 C ATOM 624 C GLN A 40 -9.440 3.479 -0.785 1.00 8.01 C ATOM 625 O GLN A 40 -9.509 3.560 0.413 1.00 8.96 O ATOM 626 CB GLN A 40 -11.663 2.515 -1.727 1.00 11.14 C ATOM 627 CG GLN A 40 -12.994 2.955 -2.461 1.00 14.85 C ATOM 628 CD GLN A 40 -14.190 2.056 -2.097 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.774 1.384 -2.955 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.624 2.113 -0.773 1.00 18.16 N ATOM 0 H GLN A 40 -10.074 3.245 -3.643 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.273 4.547 -1.339 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.214 1.660 -2.232 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.877 2.205 -0.704 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.226 3.987 -2.199 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.837 2.927 -3.539 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.116 2.679 -0.094 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.450 1.589 -0.484 1.00 18.16 H new ATOM 639 N GLN A 41 -8.318 3.139 -1.414 1.00 6.52 N ATOM 640 CA GLN A 41 -7.273 2.664 -0.736 1.00 3.87 C ATOM 641 C GLN A 41 -6.399 3.701 -0.054 1.00 4.79 C ATOM 642 O GLN A 41 -6.054 4.680 -0.731 1.00 6.34 O ATOM 643 CB GLN A 41 -6.339 1.724 -1.610 1.00 4.20 C ATOM 644 CG GLN A 41 -7.059 0.562 -2.245 1.00 3.20 C ATOM 645 CD GLN A 41 -5.946 -0.360 -2.886 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.828 -0.441 -2.388 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.246 -1.032 -4.039 1.00 7.13 N ATOM 0 H GLN A 41 -8.177 3.213 -2.422 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.763 2.088 0.049 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.872 2.321 -2.394 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.536 1.340 -0.980 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.638 0.012 -1.503 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.760 0.908 -3.004 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.179 -0.958 -4.445 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.537 -1.607 -4.493 1.00 7.13 H new ATOM 656 N ARG A 42 -6.069 3.560 1.281 1.00 5.73 N ATOM 657 CA ARG A 42 -5.147 4.315 1.998 1.00 6.97 C ATOM 658 C ARG A 42 -4.161 3.323 2.560 1.00 7.15 C ATOM 659 O ARG A 42 -4.570 2.286 3.044 1.00 7.33 O ATOM 660 CB ARG A 42 -5.685 5.077 3.189 1.00 13.23 C ATOM 661 CG ARG A 42 -6.401 6.367 2.643 1.00 21.27 C ATOM 662 CD ARG A 42 -7.067 7.158 3.766 1.00 26.14 C ATOM 663 NE ARG A 42 -7.488 8.458 3.111 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.311 9.364 3.722 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.803 9.195 4.972 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.616 10.534 3.070 1.00 36.39 N ATOM 0 H ARG A 42 -6.510 2.847 1.862 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.756 5.062 1.307 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.384 4.461 3.754 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -4.876 5.346 3.869 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.674 6.999 2.133 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.150 6.083 1.904 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.924 6.623 4.175 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.377 7.334 4.592 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.143 8.667 2.174 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.563 8.360 5.506 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.413 9.903 5.380 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.230 10.717 2.144 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.228 11.220 3.512 1.00 36.39 H new ATOM 680 N LEU A 43 -2.863 3.641 2.573 1.00 4.65 N ATOM 681 CA LEU A 43 -1.946 2.727 3.185 1.00 3.51 C ATOM 682 C LEU A 43 -1.145 3.433 4.326 1.00 5.56 C ATOM 683 O LEU A 43 -0.802 4.623 4.279 1.00 4.19 O ATOM 684 CB LEU A 43 -0.882 2.268 2.125 1.00 3.74 C ATOM 685 CG LEU A 43 -1.410 1.436 0.999 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.346 0.921 0.044 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.154 0.206 1.514 1.00 6.41 C ATOM 0 H LEU A 43 -2.454 4.489 2.181 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.523 1.889 3.576 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.407 3.155 1.706 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.105 1.702 2.638 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.068 2.120 0.463 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.817 0.328 -0.740 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.179 1.764 -0.404 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.364 0.300 0.591 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.524 -0.375 0.670 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.476 -0.407 2.108 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.994 0.522 2.133 1.00 6.41 H new ATOM 699 N ILE A 44 -0.819 2.667 5.388 1.00 4.58 N ATOM 700 CA ILE A 44 0.014 3.092 6.490 1.00 5.55 C ATOM 701 C ILE A 44 1.278 2.202 6.677 1.00 5.46 C ATOM 702 O ILE A 44 1.236 0.972 6.719 1.00 6.04 O ATOM 703 CB ILE A 44 -0.800 3.116 7.868 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.068 4.070 7.764 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.049 3.486 9.133 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.911 4.229 9.018 1.00 13.90 C ATOM 0 H ILE A 44 -1.148 1.707 5.488 1.00 4.58 H new ATOM 0 HA ILE A 44 0.338 4.100 6.231 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.118 2.084 8.018 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.725 5.058 7.458 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.711 3.695 6.968 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.590 3.476 10.016 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.852 2.759 9.258 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.476 4.481 9.006 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.743 4.903 8.814 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.298 3.257 9.322 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.297 4.641 9.819 1.00 13.90 H new ATOM 718 N PHE A 45 2.426 2.879 6.865 1.00 6.75 N ATOM 719 CA PHE A 45 3.626 2.196 7.295 1.00 4.70 C ATOM 720 C PHE A 45 4.214 2.865 8.589 1.00 6.34 C ATOM 721 O PHE A 45 4.745 3.980 8.548 1.00 5.45 O ATOM 722 CB PHE A 45 4.679 2.244 6.195 1.00 5.51 C ATOM 723 CG PHE A 45 6.028 1.595 6.571 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.012 0.207 6.790 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.275 2.293 6.519 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.209 -0.434 7.035 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.458 1.645 6.679 1.00 6.64 C ATOM 728 CZ PHE A 45 8.442 0.215 6.877 1.00 6.84 C ATOM 0 H PHE A 45 2.532 3.884 6.724 1.00 6.75 H new ATOM 0 HA PHE A 45 3.364 1.161 7.513 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.284 1.745 5.310 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.854 3.285 5.923 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.084 -0.345 6.767 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.276 3.359 6.349 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.196 -1.465 7.358 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.391 2.188 6.659 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.365 -0.346 6.903 1.00 6.84 H new ATOM 738 N ALA A 46 4.123 2.199 9.700 1.00 6.53 N ATOM 739 CA ALA A 46 4.479 2.634 11.056 1.00 7.15 C ATOM 740 C ALA A 46 3.953 3.989 11.421 1.00 9.00 C ATOM 741 O ALA A 46 4.594 4.932 11.892 1.00 11.15 O ATOM 742 CB ALA A 46 5.961 2.460 11.444 1.00 8.99 C ATOM 0 H ALA A 46 3.766 1.244 9.702 1.00 6.53 H new ATOM 0 HA ALA A 46 3.945 1.916 11.678 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.114 2.812 12.464 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.233 1.406 11.379 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.586 3.038 10.763 1.00 8.99 H new ATOM 748 N GLY A 47 2.626 4.091 11.207 1.00 9.35 N ATOM 749 CA GLY A 47 1.894 5.264 11.594 1.00 11.68 C ATOM 750 C GLY A 47 2.108 6.428 10.672 1.00 11.14 C ATOM 751 O GLY A 47 1.562 7.481 10.901 1.00 13.93 O ATOM 0 H GLY A 47 2.060 3.365 10.768 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.831 5.026 11.627 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.188 5.550 12.604 1.00 11.68 H new ATOM 755 N LYS A 48 2.768 6.118 9.559 1.00 10.47 N ATOM 756 CA LYS A 48 2.895 7.165 8.528 1.00 8.82 C ATOM 757 C LYS A 48 2.009 6.837 7.355 1.00 7.68 C ATOM 758 O LYS A 48 2.109 5.793 6.688 1.00 6.47 O ATOM 759 CB LYS A 48 4.354 7.284 8.049 1.00 9.74 C ATOM 760 CG LYS A 48 4.584 8.318 6.905 1.00 14.14 C ATOM 761 CD LYS A 48 6.122 8.294 6.565 1.00 16.32 C ATOM 762 CE LYS A 48 7.019 8.975 7.610 1.00 20.04 C ATOM 763 NZ LYS A 48 8.382 9.182 7.098 1.00 23.92 N ATOM 0 H LYS A 48 3.199 5.218 9.347 1.00 10.47 H new ATOM 0 HA LYS A 48 2.590 8.116 8.965 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.979 7.558 8.899 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.691 6.305 7.708 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.991 8.060 6.027 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.274 9.315 7.218 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.440 7.257 6.453 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.275 8.780 5.602 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.586 9.934 7.893 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.057 8.364 8.512 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.961 9.644 7.828 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.803 8.264 6.851 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.347 9.785 6.252 1.00 23.92 H new ATOM 777 N GLN A 49 0.958 7.640 7.068 1.00 8.89 N ATOM 778 CA GLN A 49 0.049 7.341 6.011 1.00 7.18 C ATOM 779 C GLN A 49 0.643 7.775 4.688 1.00 8.23 C ATOM 780 O GLN A 49 1.267 8.839 4.633 1.00 9.70 O ATOM 781 CB GLN A 49 -1.374 7.987 6.158 1.00 11.67 C ATOM 782 CG GLN A 49 -2.531 7.456 5.223 1.00 15.82 C ATOM 783 CD GLN A 49 -3.658 8.437 5.222 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.358 8.555 6.236 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.874 9.232 4.159 1.00 20.67 N ATOM 0 H GLN A 49 0.744 8.499 7.575 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.098 6.262 6.057 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.694 7.857 7.192 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.273 9.059 5.988 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.158 7.313 4.209 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.880 6.485 5.574 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.297 9.134 3.324 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.615 9.932 4.188 1.00 20.67 H new ATOM 794 N LEU A 50 0.688 6.910 3.682 1.00 6.51 N ATOM 795 CA LEU A 50 1.656 6.946 2.605 1.00 7.41 C ATOM 796 C LEU A 50 1.082 7.552 1.354 1.00 8.27 C ATOM 797 O LEU A 50 0.075 7.098 0.786 1.00 8.34 O ATOM 798 CB LEU A 50 2.261 5.557 2.237 1.00 7.13 C ATOM 799 CG LEU A 50 2.767 4.667 3.361 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.949 3.250 2.817 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.073 5.241 3.850 1.00 9.11 C ATOM 0 H LEU A 50 0.026 6.139 3.595 1.00 6.51 H new ATOM 0 HA LEU A 50 2.459 7.568 2.999 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.502 4.999 1.688 1.00 7.13 H new ATOM 0 HB3 LEU A 50 3.090 5.728 1.550 1.00 7.13 H new ATOM 0 HG LEU A 50 2.063 4.625 4.192 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.312 2.599 3.612 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.993 2.876 2.449 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.672 3.264 2.001 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.462 4.623 4.659 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.791 5.261 3.030 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.911 6.255 4.215 1.00 9.11 H new ATOM 813 N GLU A 51 1.691 8.687 0.846 1.00 9.43 N ATOM 814 CA GLU A 51 1.151 9.357 -0.278 1.00 11.90 C ATOM 815 C GLU A 51 1.521 8.703 -1.613 1.00 11.49 C ATOM 816 O GLU A 51 2.570 8.137 -1.775 1.00 9.88 O ATOM 817 CB GLU A 51 1.737 10.811 -0.366 1.00 16.56 C ATOM 818 CG GLU A 51 1.278 11.813 0.749 1.00 26.06 C ATOM 819 CD GLU A 51 1.702 13.271 0.409 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.942 13.852 -0.443 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.680 13.882 0.896 1.00 33.44 O ATOM 0 H GLU A 51 2.538 9.107 1.228 1.00 9.43 H new ATOM 0 HA GLU A 51 0.071 9.329 -0.133 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.825 10.744 -0.339 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.467 11.231 -1.335 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.195 11.764 0.861 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.711 11.520 1.705 1.00 26.06 H new ATOM 828 N ASP A 52 0.538 8.874 -2.566 1.00 12.71 N ATOM 829 CA ASP A 52 0.353 8.054 -3.765 1.00 16.56 C ATOM 830 C ASP A 52 1.489 8.073 -4.741 1.00 15.83 C ATOM 831 O ASP A 52 1.971 7.044 -5.186 1.00 17.21 O ATOM 832 CB ASP A 52 -0.967 8.444 -4.424 1.00 21.05 C ATOM 833 CG ASP A 52 -2.049 8.290 -3.330 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.505 7.119 -3.293 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.409 9.203 -2.606 1.00 25.82 O ATOM 0 H ASP A 52 -0.156 9.618 -2.493 1.00 12.71 H new ATOM 0 HA ASP A 52 0.328 7.016 -3.433 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.930 9.468 -4.796 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.182 7.802 -5.279 1.00 21.05 H new ATOM 840 N GLY A 53 1.972 9.278 -4.999 1.00 15.00 N ATOM 841 CA GLY A 53 3.081 9.461 -5.968 1.00 11.77 C ATOM 842 C GLY A 53 4.449 9.129 -5.490 1.00 11.10 C ATOM 843 O GLY A 53 5.367 9.059 -6.308 1.00 11.25 O ATOM 0 H GLY A 53 1.633 10.139 -4.569 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.870 8.850 -6.846 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.078 10.501 -6.295 1.00 11.77 H new ATOM 847 N ARG A 54 4.647 9.047 -4.160 1.00 8.53 N ATOM 848 CA ARG A 54 5.915 8.720 -3.481 1.00 9.05 C ATOM 849 C ARG A 54 6.307 7.253 -3.786 1.00 8.96 C ATOM 850 O ARG A 54 5.459 6.363 -3.927 1.00 11.60 O ATOM 851 CB ARG A 54 5.887 8.932 -1.959 1.00 7.97 C ATOM 852 CG ARG A 54 5.816 10.434 -1.561 1.00 9.62 C ATOM 853 CD ARG A 54 7.187 10.994 -1.337 1.00 12.20 C ATOM 854 NE ARG A 54 6.937 12.502 -1.030 1.00 18.23 N ATOM 855 CZ ARG A 54 7.950 13.385 -0.850 1.00 22.08 C ATOM 856 NH1 ARG A 54 9.275 13.012 -0.947 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.594 14.703 -0.819 1.00 23.38 N ATOM 0 H ARG A 54 3.890 9.215 -3.498 1.00 8.53 H new ATOM 0 HA ARG A 54 6.655 9.416 -3.876 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.028 8.409 -1.540 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.778 8.486 -1.518 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.312 10.999 -2.346 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.221 10.546 -0.655 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.690 10.497 -0.508 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.818 10.866 -2.216 1.00 12.20 H new ATOM 0 HE ARG A 54 5.976 12.837 -0.962 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.518 12.045 -1.160 1.00 25.50 H new ATOM 0 HH12 ARG A 54 10.011 13.704 -0.805 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.616 14.970 -0.928 1.00 23.38 H new ATOM 0 HH22 ARG A 54 8.307 15.421 -0.687 1.00 23.38 H new ATOM 871 N THR A 55 7.601 7.014 -4.005 1.00 9.05 N ATOM 872 CA THR A 55 8.164 5.645 -4.110 1.00 9.03 C ATOM 873 C THR A 55 8.337 4.902 -2.799 1.00 8.15 C ATOM 874 O THR A 55 8.482 5.507 -1.723 1.00 5.91 O ATOM 875 CB THR A 55 9.425 5.475 -4.969 1.00 11.15 C ATOM 876 OG1 THR A 55 10.535 6.082 -4.287 1.00 11.95 O ATOM 877 CG2 THR A 55 9.229 6.231 -6.289 1.00 11.71 C ATOM 0 H THR A 55 8.295 7.753 -4.116 1.00 9.05 H new ATOM 0 HA THR A 55 7.350 5.173 -4.660 1.00 9.03 H new ATOM 0 HB THR A 55 9.608 4.415 -5.148 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.287 5.454 -4.263 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.119 6.118 -6.909 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.366 5.825 -6.816 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.063 7.288 -6.082 1.00 11.71 H new ATOM 885 N LEU A 56 8.360 3.545 -2.832 1.00 6.91 N ATOM 886 CA LEU A 56 8.749 2.756 -1.695 1.00 8.29 C ATOM 887 C LEU A 56 10.137 3.044 -1.123 1.00 8.05 C ATOM 888 O LEU A 56 10.331 3.152 0.083 1.00 10.17 O ATOM 889 CB LEU A 56 8.582 1.263 -1.912 1.00 6.60 C ATOM 890 CG LEU A 56 7.146 0.904 -2.428 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.268 -0.480 -3.046 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.075 0.961 -1.342 1.00 8.64 C ATOM 0 H LEU A 56 8.107 2.996 -3.653 1.00 6.91 H new ATOM 0 HA LEU A 56 8.037 3.089 -0.940 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.324 0.916 -2.631 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.774 0.737 -0.977 1.00 6.60 H new ATOM 0 HG LEU A 56 6.808 1.642 -3.155 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.297 -0.795 -3.428 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.988 -0.451 -3.864 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.606 -1.188 -2.289 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.107 0.701 -1.771 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.322 0.254 -0.550 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.030 1.968 -0.928 1.00 8.64 H new ATOM 904 N SER A 57 11.146 3.348 -2.005 1.00 8.92 N ATOM 905 CA SER A 57 12.502 3.827 -1.613 1.00 9.00 C ATOM 906 C SER A 57 12.366 5.079 -0.788 1.00 9.44 C ATOM 907 O SER A 57 13.076 5.230 0.220 1.00 10.91 O ATOM 908 CB SER A 57 13.484 4.044 -2.827 1.00 10.32 C ATOM 909 OG SER A 57 12.960 4.692 -3.948 1.00 13.59 O ATOM 0 H SER A 57 11.031 3.264 -3.015 1.00 8.92 H new ATOM 0 HA SER A 57 12.962 3.036 -1.021 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.342 4.616 -2.473 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.858 3.069 -3.141 1.00 10.32 H new ATOM 0 HG SER A 57 13.655 4.773 -4.634 1.00 13.59 H new ATOM 915 N ASP A 58 11.576 6.084 -1.216 1.00 9.11 N ATOM 916 CA ASP A 58 11.548 7.412 -0.667 1.00 7.91 C ATOM 917 C ASP A 58 11.097 7.432 0.847 1.00 9.12 C ATOM 918 O ASP A 58 11.412 8.276 1.669 1.00 8.61 O ATOM 919 CB ASP A 58 10.584 8.248 -1.552 1.00 8.41 C ATOM 920 CG ASP A 58 10.669 9.773 -1.448 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.081 10.367 -0.560 1.00 10.05 O ATOM 922 OD2 ASP A 58 11.161 10.341 -2.472 1.00 11.70 O ATOM 0 H ASP A 58 10.920 5.965 -1.988 1.00 9.11 H new ATOM 0 HA ASP A 58 12.553 7.835 -0.674 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.758 7.972 -2.592 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.563 7.951 -1.310 1.00 8.41 H new ATOM 927 N TYR A 59 10.231 6.422 1.206 1.00 7.97 N ATOM 928 CA TYR A 59 9.570 6.215 2.503 1.00 8.45 C ATOM 929 C TYR A 59 10.251 5.183 3.338 1.00 10.98 C ATOM 930 O TYR A 59 9.744 4.804 4.383 1.00 12.95 O ATOM 931 CB TYR A 59 8.123 5.647 2.341 1.00 7.94 C ATOM 932 CG TYR A 59 7.211 6.790 2.220 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.226 7.920 3.111 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.172 6.702 1.286 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.282 8.909 3.033 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.285 7.760 1.177 1.00 6.52 C ATOM 937 CZ TYR A 59 5.250 8.812 2.117 1.00 6.76 C ATOM 938 OH TYR A 59 4.154 9.673 2.174 1.00 7.63 O ATOM 0 H TYR A 59 9.974 5.695 0.538 1.00 7.97 H new ATOM 0 HA TYR A 59 9.591 7.203 2.963 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.058 5.010 1.459 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.854 5.032 3.200 1.00 7.94 H new ATOM 0 HD1 TYR A 59 8.001 7.990 3.860 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.064 5.827 0.663 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.343 9.766 3.688 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.597 7.781 0.345 1.00 6.52 H new ATOM 0 HH TYR A 59 4.183 10.290 1.413 1.00 7.63 H new ATOM 948 N ASN A 60 11.448 4.718 2.932 1.00 12.38 N ATOM 949 CA ASN A 60 12.262 3.762 3.672 1.00 13.94 C ATOM 950 C ASN A 60 11.612 2.380 3.859 1.00 14.16 C ATOM 951 O ASN A 60 11.620 1.824 4.953 1.00 14.26 O ATOM 952 CB ASN A 60 12.754 4.284 5.045 1.00 19.23 C ATOM 953 CG ASN A 60 13.458 5.637 4.907 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.952 6.699 5.382 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.709 5.585 4.396 1.00 24.09 N ATOM 0 H ASN A 60 11.878 5.011 2.055 1.00 12.38 H new ATOM 0 HA ASN A 60 13.127 3.639 3.020 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.907 4.380 5.724 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.438 3.560 5.488 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.289 6.424 4.381 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.072 4.707 4.025 1.00 24.09 H new ATOM 962 N ILE A 61 10.974 1.872 2.796 1.00 11.08 N ATOM 963 CA ILE A 61 10.296 0.604 2.852 1.00 11.78 C ATOM 964 C ILE A 61 11.267 -0.429 2.236 1.00 13.74 C ATOM 965 O ILE A 61 11.547 -0.371 1.023 1.00 14.60 O ATOM 966 CB ILE A 61 8.942 0.625 2.148 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.936 1.289 3.043 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.459 -0.789 1.693 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.870 1.952 2.175 1.00 11.42 C ATOM 0 H ILE A 61 10.923 2.336 1.889 1.00 11.08 H new ATOM 0 HA ILE A 61 10.053 0.344 3.882 1.00 11.78 H new ATOM 0 HB ILE A 61 9.053 1.198 1.227 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.479 0.556 3.708 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.424 2.031 3.675 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.491 -0.702 1.200 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.183 -1.215 0.998 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.366 -1.439 2.563 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.132 2.439 2.813 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.337 2.695 1.529 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.378 1.197 1.562 1.00 11.42 H new ATOM 981 N GLN A 62 11.773 -1.376 3.042 1.00 13.97 N ATOM 982 CA GLN A 62 12.824 -2.331 2.720 1.00 15.52 C ATOM 983 C GLN A 62 12.184 -3.598 2.397 1.00 13.94 C ATOM 984 O GLN A 62 10.953 -3.712 2.407 1.00 12.15 O ATOM 985 CB GLN A 62 13.902 -2.395 3.823 1.00 19.53 C ATOM 986 CG GLN A 62 14.528 -1.000 4.239 1.00 26.38 C ATOM 987 CD GLN A 62 15.410 -0.395 3.175 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.106 0.581 2.519 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.580 -1.035 2.893 1.00 32.71 N ATOM 0 H GLN A 62 11.431 -1.495 3.995 1.00 13.97 H new ATOM 0 HA GLN A 62 13.392 -2.017 1.844 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.466 -2.857 4.708 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.706 -3.049 3.485 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.722 -0.304 4.471 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.110 -1.129 5.152 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.855 -1.857 3.432 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.181 -0.692 2.143 1.00 32.71 H new ATOM 998 N LYS A 63 13.001 -4.558 2.123 1.00 11.73 N ATOM 999 CA LYS A 63 12.495 -5.930 2.051 1.00 11.97 C ATOM 1000 C LYS A 63 11.754 -6.402 3.332 1.00 10.41 C ATOM 1001 O LYS A 63 12.220 -6.141 4.466 1.00 9.59 O ATOM 1002 CB LYS A 63 13.640 -6.976 1.749 1.00 13.73 C ATOM 1003 CG LYS A 63 14.811 -7.083 2.685 1.00 16.98 C ATOM 1004 CD LYS A 63 15.949 -7.854 2.042 1.00 20.19 C ATOM 1005 CE LYS A 63 17.025 -8.193 3.059 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.570 -9.173 4.019 1.00 25.97 N ATOM 0 H LYS A 63 13.999 -4.447 1.946 1.00 11.73 H new ATOM 0 HA LYS A 63 11.780 -5.895 1.229 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.176 -7.961 1.693 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.034 -6.752 0.758 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.153 -6.086 2.962 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.503 -7.581 3.604 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.564 -8.771 1.596 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.381 -7.264 1.234 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.906 -8.573 2.542 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.329 -7.286 3.582 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.391 -9.613 4.482 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 15.977 -8.708 4.736 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.014 -9.904 3.532 1.00 25.97 H new ATOM 1020 N GLU A 64 10.565 -7.081 3.100 1.00 10.04 N ATOM 1021 CA GLU A 64 9.785 -7.796 4.140 1.00 10.94 C ATOM 1022 C GLU A 64 9.074 -6.837 5.071 1.00 9.74 C ATOM 1023 O GLU A 64 8.684 -7.203 6.159 1.00 9.42 O ATOM 1024 CB GLU A 64 10.646 -8.908 4.861 1.00 18.31 C ATOM 1025 CG GLU A 64 11.244 -9.984 3.871 1.00 24.16 C ATOM 1026 CD GLU A 64 11.801 -11.153 4.680 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.978 -12.017 5.189 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.041 -11.247 4.778 1.00 32.61 O ATOM 0 H GLU A 64 10.138 -7.135 2.175 1.00 10.04 H new ATOM 0 HA GLU A 64 8.983 -8.345 3.646 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.463 -8.430 5.402 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.026 -9.413 5.602 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.472 -10.335 3.186 1.00 24.16 H new ATOM 0 HG3 GLU A 64 12.031 -9.539 3.263 1.00 24.16 H new ATOM 1035 N SER A 65 8.858 -5.543 4.623 1.00 6.85 N ATOM 1036 CA SER A 65 8.082 -4.518 5.319 1.00 6.90 C ATOM 1037 C SER A 65 6.526 -4.789 5.322 1.00 4.72 C ATOM 1038 O SER A 65 5.963 -5.341 4.389 1.00 3.91 O ATOM 1039 CB SER A 65 8.253 -3.203 4.544 1.00 7.28 C ATOM 1040 OG SER A 65 9.613 -2.758 4.503 1.00 10.56 O ATOM 0 H SER A 65 9.243 -5.208 3.740 1.00 6.85 H new ATOM 0 HA SER A 65 8.442 -4.501 6.348 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.888 -3.336 3.526 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.636 -2.432 5.005 1.00 7.28 H new ATOM 0 HG SER A 65 10.127 -3.332 3.897 1.00 10.56 H new ATOM 1046 N THR A 66 5.869 -4.328 6.402 1.00 4.48 N ATOM 1047 CA THR A 66 4.485 -4.696 6.727 1.00 3.80 C ATOM 1048 C THR A 66 3.782 -3.438 6.709 1.00 4.60 C ATOM 1049 O THR A 66 3.882 -2.525 7.517 1.00 5.33 O ATOM 1050 CB THR A 66 4.339 -5.362 8.080 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.122 -6.598 8.121 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.928 -5.855 8.267 1.00 3.40 C ATOM 0 H THR A 66 6.288 -3.687 7.075 1.00 4.48 H new ATOM 0 HA THR A 66 4.100 -5.430 6.019 1.00 3.80 H new ATOM 0 HB THR A 66 4.646 -4.627 8.824 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.022 -7.020 9.000 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.835 -6.332 9.243 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.238 -5.014 8.207 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.688 -6.577 7.486 1.00 3.40 H new ATOM 1060 N LEU A 67 2.954 -3.259 5.640 1.00 4.17 N ATOM 1061 CA LEU A 67 2.071 -2.076 5.368 1.00 3.85 C ATOM 1062 C LEU A 67 0.731 -2.444 5.899 1.00 3.80 C ATOM 1063 O LEU A 67 0.303 -3.626 5.954 1.00 5.54 O ATOM 1064 CB LEU A 67 1.834 -1.771 3.832 1.00 7.18 C ATOM 1065 CG LEU A 67 3.086 -1.504 2.962 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.704 -1.000 1.572 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.953 -0.477 3.600 1.00 11.66 C ATOM 0 H LEU A 67 2.877 -3.965 4.908 1.00 4.17 H new ATOM 0 HA LEU A 67 2.549 -1.204 5.814 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.296 -2.614 3.399 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.179 -0.903 3.757 1.00 7.18 H new ATOM 0 HG LEU A 67 3.618 -2.451 2.872 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.607 -0.823 0.988 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.089 -1.747 1.071 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.143 -0.070 1.664 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.829 -0.301 2.975 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.394 0.452 3.712 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.272 -0.829 4.581 1.00 11.66 H new ATOM 1079 N HIS A 68 -0.020 -1.459 6.335 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.398 -1.652 6.809 1.00 4.17 C ATOM 1081 C HIS A 68 -2.375 -0.898 5.904 1.00 5.32 C ATOM 1082 O HIS A 68 -2.224 0.283 5.665 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.526 -1.079 8.165 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.600 -1.843 9.084 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.712 -1.559 9.180 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.906 -2.866 9.912 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.218 -2.493 10.027 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.274 -3.307 10.543 1.00 16.30 N ATOM 0 H HIS A 68 0.297 -0.490 6.377 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.622 -2.719 6.805 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.267 -0.020 8.157 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.556 -1.153 8.514 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.893 -3.278 10.065 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.269 -2.575 10.263 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.387 -4.058 11.224 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.360 -1.619 5.394 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.353 -1.097 4.443 1.00 3.97 C ATOM 1098 C LEU A 69 -5.561 -0.533 5.151 1.00 5.07 C ATOM 1099 O LEU A 69 -6.130 -1.193 6.020 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.808 -2.126 3.454 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.869 -1.708 2.369 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.430 -0.644 1.392 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.261 -2.936 1.538 1.00 9.96 C ATOM 0 H LEU A 69 -3.503 -2.602 5.627 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.842 -0.301 3.901 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.926 -2.495 2.930 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.220 -2.965 4.015 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.692 -1.289 2.948 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.240 -0.436 0.692 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.177 0.267 1.935 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.556 -0.993 0.842 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.996 -2.647 0.786 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.376 -3.339 1.045 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.690 -3.696 2.191 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.939 0.677 4.840 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.150 1.362 5.360 1.00 6.26 C ATOM 1117 C VAL A 70 -7.978 1.678 4.145 1.00 9.22 C ATOM 1118 O VAL A 70 -7.470 2.147 3.136 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.703 2.643 5.956 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.892 3.488 6.446 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.786 2.506 7.177 1.00 8.54 C ATOM 0 H VAL A 70 -5.408 1.259 4.192 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.698 0.768 6.092 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.155 3.108 5.136 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.524 4.419 6.876 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.550 3.712 5.606 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.446 2.932 7.203 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.514 3.497 7.540 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.307 1.961 7.964 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.884 1.962 6.896 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.257 1.478 4.183 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.175 1.715 3.067 1.00 16.06 C ATOM 1133 C LEU A 71 -11.182 2.780 3.480 1.00 18.09 C ATOM 1134 O LEU A 71 -12.063 2.605 4.327 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.038 0.462 2.687 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.193 -0.675 2.099 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.019 -1.778 1.509 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.164 -0.241 1.056 1.00 19.57 C ATOM 0 H LEU A 71 -9.729 1.131 5.018 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.549 1.995 2.220 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.560 0.102 3.573 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.800 0.755 1.965 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.653 -1.040 2.972 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.362 -2.551 1.110 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.658 -2.207 2.281 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.639 -1.379 0.706 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.617 -1.114 0.700 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.674 0.235 0.218 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.467 0.466 1.505 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.046 3.917 2.805 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.024 5.007 2.773 1.00 25.83 C ATOM 1152 C ARG A 72 -13.330 4.581 2.149 1.00 27.74 C ATOM 1153 O ARG A 72 -13.346 3.824 1.183 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.364 6.170 2.020 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.263 7.340 1.630 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.627 8.293 0.693 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.487 9.449 0.515 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.041 10.570 -0.105 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.880 10.751 -0.648 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.860 11.569 -0.238 1.00 35.02 N ATOM 0 H ARG A 72 -10.219 4.115 2.242 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.290 5.315 3.784 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.553 6.557 2.637 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.912 5.772 1.111 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.174 6.951 1.176 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.560 7.875 2.532 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.657 8.605 1.079 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.448 7.809 -0.267 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.445 9.418 0.863 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.189 10.001 -0.636 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.656 11.644 -1.088 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.813 11.499 0.120 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.551 12.424 -0.700 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.452 4.986 2.714 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.776 4.668 2.291 1.00 30.76 C ATOM 1176 C LEU A 73 -16.194 5.030 0.903 1.00 32.18 C ATOM 1177 O LEU A 73 -15.831 6.130 0.464 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.844 5.144 3.363 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.734 4.612 4.879 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.552 5.483 5.755 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.151 3.156 4.995 1.00 29.11 C ATOM 0 H LEU A 73 -14.446 5.588 3.538 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.741 3.580 2.229 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.812 6.233 3.395 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.829 4.865 2.989 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.693 4.659 5.198 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.484 5.131 6.784 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.183 6.507 5.697 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.592 5.453 5.429 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.063 2.834 6.033 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.185 3.046 4.667 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.505 2.541 4.368 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.952 4.191 0.157 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.236 4.377 -1.260 1.00 35.33 C ATOM 1195 C ARG A 74 -17.810 5.735 -1.623 1.00 36.22 C ATOM 1196 O ARG A 74 -17.469 6.389 -2.605 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.208 3.262 -1.765 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.104 2.898 -3.275 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.856 1.587 -3.590 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.733 1.291 -5.045 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.111 0.132 -5.638 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -19.643 -0.887 -4.937 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -18.857 -0.035 -6.898 1.00 41.93 N ATOM 0 H ARG A 74 -17.385 3.353 0.545 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.267 4.313 -1.754 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -18.028 2.359 -1.181 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.230 3.578 -1.557 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.516 3.709 -3.876 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -17.056 2.794 -3.555 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.443 0.766 -3.003 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -19.906 1.680 -3.313 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.334 2.016 -5.641 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.772 -0.800 -3.929 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -19.917 -1.746 -5.414 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -18.381 0.698 -7.424 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -19.133 -0.900 -7.364 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.731 6.159 -0.780 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.487 7.424 -0.849 1.00 36.07 C ATOM 1219 C GLY A 75 -18.846 8.596 -0.202 1.00 36.16 C ATOM 1220 O GLY A 75 -19.357 9.706 -0.190 1.00 36.26 O ATOM 0 H GLY A 75 -18.999 5.602 0.031 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -19.663 7.663 -1.898 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.463 7.268 -0.389 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.735 8.342 0.491 1.00 36.05 N ATOM 1225 CA GLY A 76 -17.158 9.425 1.323 1.00 36.19 C ATOM 1226 C GLY A 76 -15.714 9.910 1.041 1.00 36.20 C ATOM 1227 O GLY A 76 -14.767 9.393 1.772 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.494 10.672 0.054 1.00 0.00 O ATOM 0 H GLY A 76 -17.233 7.454 0.504 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -17.816 10.290 1.238 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -17.196 9.096 2.361 1.00 36.19 H new TER 1232 GLY A 76