USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 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 7 THR OG1 : rot 180:sc= 0.0672 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.059 USER MOD Single : A 1 MET CE :methyl 170:sc= -0.0247 (180deg=-0.177) USER MOD Single : A 1 MET N :NH3+ -166:sc= 2.26 (180deg=2.25) USER MOD Single : A 2 GLN : amide:sc= -0.145 X(o=-0.15,f=-0.54) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0.879 (180deg=0.062) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0141 K(o=-0.014,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ -163:sc= 1.21 (180deg=1.05) USER MOD Single : A 29 LYS NZ :NH3+ -174:sc= 1.3 (180deg=1.21) USER MOD Single : A 31 GLN : amide:sc=-0.00704 X(o=-0.007,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.851 K(o=0.85,f=-5.5!) USER MOD Single : A 41 GLN : amide:sc= 0.504 K(o=0.5,f=-1.9) 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 55 THR OG1 : rot -44:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.127 USER MOD Single : A 60 ASN : amide:sc= -0.0709 K(o=-0.071,f=-0.93) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 75:sc= 1.3 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.814 -8.095 -5.031 1.00 9.67 N ATOM 2 CA MET A 1 10.742 -8.457 -3.542 1.00 10.38 C ATOM 3 C MET A 1 9.365 -8.503 -3.015 1.00 9.62 C ATOM 4 O MET A 1 8.392 -7.999 -3.624 1.00 9.62 O ATOM 5 CB MET A 1 11.555 -7.476 -2.621 1.00 13.77 C ATOM 6 CG MET A 1 10.923 -6.106 -2.277 1.00 16.29 C ATOM 7 SD MET A 1 12.055 -4.862 -1.760 1.00 17.17 S ATOM 8 CE MET A 1 10.849 -3.607 -1.158 1.00 16.11 C ATOM 0 H1 MET A 1 11.765 -8.308 -5.394 1.00 9.67 H new ATOM 0 H2 MET A 1 10.110 -8.650 -5.558 1.00 9.67 H new ATOM 0 H3 MET A 1 10.616 -7.081 -5.152 1.00 9.67 H new ATOM 0 HA MET A 1 11.186 -9.452 -3.509 1.00 10.38 H new ATOM 0 HB2 MET A 1 11.761 -7.993 -1.684 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.516 -7.289 -3.100 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.385 -5.743 -3.153 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.185 -6.253 -1.488 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.380 -2.817 -0.628 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.315 -3.179 -2.007 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.137 -4.081 -0.483 1.00 16.11 H new ATOM 20 N GLN A 2 9.139 -9.269 -1.933 1.00 9.27 N ATOM 21 CA GLN A 2 7.802 -9.461 -1.375 1.00 9.07 C ATOM 22 C GLN A 2 7.654 -8.332 -0.417 1.00 8.72 C ATOM 23 O GLN A 2 8.611 -7.867 0.219 1.00 8.22 O ATOM 24 CB GLN A 2 7.794 -10.749 -0.549 1.00 14.46 C ATOM 25 CG GLN A 2 8.014 -12.023 -1.392 1.00 17.01 C ATOM 26 CD GLN A 2 7.162 -12.252 -2.649 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.105 -11.508 -3.640 1.00 21.89 O ATOM 28 NE2 GLN A 2 6.385 -13.383 -2.477 1.00 19.49 N ATOM 0 H GLN A 2 9.875 -9.765 -1.430 1.00 9.27 H new ATOM 0 HA GLN A 2 7.028 -9.507 -2.141 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.572 -10.688 0.212 1.00 14.46 H new ATOM 0 HB3 GLN A 2 6.841 -10.829 -0.025 1.00 14.46 H new ATOM 0 HG2 GLN A 2 9.060 -12.035 -1.699 1.00 17.01 H new ATOM 0 HG3 GLN A 2 7.864 -12.880 -0.735 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.487 -13.948 -1.634 1.00 19.49 H new ATOM 0 HE22 GLN A 2 5.710 -13.652 -3.193 1.00 19.49 H new ATOM 37 N ILE A 3 6.423 -7.709 -0.331 1.00 5.87 N ATOM 38 CA ILE A 3 6.043 -6.780 0.694 1.00 5.07 C ATOM 39 C ILE A 3 4.583 -7.206 1.146 1.00 4.01 C ATOM 40 O ILE A 3 3.686 -7.468 0.322 1.00 4.61 O ATOM 41 CB ILE A 3 6.051 -5.276 0.463 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.009 -4.733 -0.519 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.514 -4.837 0.233 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.110 -3.232 -0.792 1.00 10.83 C ATOM 0 H ILE A 3 5.681 -7.874 -1.011 1.00 5.87 H new ATOM 0 HA ILE A 3 6.853 -6.870 1.418 1.00 5.07 H new ATOM 0 HB ILE A 3 5.683 -4.783 1.363 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.107 -5.268 -1.464 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.014 -4.952 -0.130 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.549 -3.761 0.064 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.111 -5.086 1.110 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.916 -5.354 -0.638 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.333 -2.937 -1.498 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.980 -2.683 0.141 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.089 -3.004 -1.214 1.00 10.83 H new ATOM 56 N PHE A 4 4.361 -7.235 2.464 1.00 4.55 N ATOM 57 CA PHE A 4 3.139 -7.712 3.060 1.00 4.68 C ATOM 58 C PHE A 4 2.269 -6.515 3.262 1.00 5.30 C ATOM 59 O PHE A 4 2.454 -5.651 4.043 1.00 5.58 O ATOM 60 CB PHE A 4 3.360 -8.371 4.427 1.00 4.83 C ATOM 61 CG PHE A 4 4.368 -9.433 4.346 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.553 -10.267 3.183 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.297 -9.622 5.395 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.607 -11.187 3.028 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.415 -10.419 5.196 1.00 10.61 C ATOM 66 CZ PHE A 4 6.578 -11.235 4.072 1.00 8.90 C ATOM 0 H PHE A 4 5.048 -6.918 3.148 1.00 4.55 H new ATOM 0 HA PHE A 4 2.701 -8.464 2.404 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.677 -7.619 5.149 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.420 -8.785 4.790 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.836 -10.180 2.380 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.136 -9.146 6.351 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.677 -11.826 2.160 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.195 -10.409 5.943 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.430 -11.894 3.995 1.00 8.90 H new ATOM 76 N VAL A 5 1.142 -6.466 2.568 1.00 4.44 N ATOM 77 CA VAL A 5 0.120 -5.508 2.919 1.00 3.87 C ATOM 78 C VAL A 5 -0.869 -6.236 3.861 1.00 4.93 C ATOM 79 O VAL A 5 -1.442 -7.306 3.530 1.00 6.84 O ATOM 80 CB VAL A 5 -0.538 -4.764 1.755 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.662 -3.843 2.128 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.560 -3.948 0.953 1.00 9.13 C ATOM 0 H VAL A 5 0.920 -7.068 1.775 1.00 4.44 H new ATOM 0 HA VAL A 5 0.589 -4.668 3.432 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.991 -5.544 1.143 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.056 -3.368 1.230 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.454 -4.413 2.614 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.294 -3.078 2.812 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.088 -3.419 0.125 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.036 -3.228 1.618 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.312 -4.635 0.564 1.00 9.13 H new ATOM 92 N LYS A 6 -1.091 -5.691 5.060 1.00 6.04 N ATOM 93 CA LYS A 6 -1.974 -6.202 6.049 1.00 6.12 C ATOM 94 C LYS A 6 -3.347 -5.449 6.133 1.00 6.57 C ATOM 95 O LYS A 6 -3.412 -4.218 6.263 1.00 5.76 O ATOM 96 CB LYS A 6 -1.300 -6.173 7.432 1.00 7.45 C ATOM 97 CG LYS A 6 -2.092 -6.963 8.497 1.00 11.12 C ATOM 98 CD LYS A 6 -1.110 -7.588 9.557 1.00 14.54 C ATOM 99 CE LYS A 6 -1.840 -8.317 10.623 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.975 -8.906 11.756 1.00 20.55 N ATOM 0 H LYS A 6 -0.622 -4.836 5.359 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.193 -7.225 5.744 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.295 -6.587 7.351 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.193 -5.138 7.758 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.803 -6.303 8.995 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.671 -7.752 8.018 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.421 -8.269 9.057 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.508 -6.798 10.005 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.569 -7.638 11.065 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.400 -9.130 10.161 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.586 -9.392 12.443 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.295 -9.585 11.357 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.459 -8.139 12.233 1.00 20.55 H new ATOM 114 N THR A 7 -4.447 -6.187 6.081 1.00 7.41 N ATOM 115 CA THR A 7 -5.766 -5.676 6.161 1.00 7.48 C ATOM 116 C THR A 7 -6.140 -5.491 7.626 1.00 8.75 C ATOM 117 O THR A 7 -5.369 -5.780 8.535 1.00 8.58 O ATOM 118 CB THR A 7 -6.842 -6.444 5.452 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.211 -7.612 6.198 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.402 -6.776 3.995 1.00 9.17 C ATOM 0 H THR A 7 -4.419 -7.201 5.977 1.00 7.41 H new ATOM 0 HA THR A 7 -5.726 -4.732 5.617 1.00 7.48 H new ATOM 0 HB THR A 7 -7.736 -5.824 5.383 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.915 -8.097 5.719 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.193 -7.333 3.494 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.211 -5.850 3.453 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.493 -7.377 4.017 1.00 9.17 H new ATOM 128 N LEU A 8 -7.282 -4.769 7.824 1.00 9.84 N ATOM 129 CA LEU A 8 -7.660 -4.344 9.181 1.00 14.15 C ATOM 130 C LEU A 8 -8.073 -5.580 10.099 1.00 17.37 C ATOM 131 O LEU A 8 -7.743 -5.666 11.261 1.00 17.01 O ATOM 132 CB LEU A 8 -8.844 -3.342 9.065 1.00 16.63 C ATOM 133 CG LEU A 8 -9.286 -2.478 10.268 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.386 -1.238 10.524 1.00 19.31 C ATOM 135 CD2 LEU A 8 -10.768 -2.022 10.256 1.00 18.59 C ATOM 0 H LEU A 8 -7.926 -4.485 7.086 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.800 -3.871 9.655 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -8.601 -2.656 8.253 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.715 -3.915 8.748 1.00 16.63 H new ATOM 0 HG LEU A 8 -9.166 -3.184 11.090 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.764 -0.686 11.384 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -7.365 -1.564 10.722 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -8.397 -0.593 9.645 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.972 -1.423 11.144 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -10.958 -1.425 9.364 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -11.418 -2.897 10.252 1.00 18.59 H new ATOM 147 N THR A 9 -8.613 -6.627 9.454 1.00 18.33 N ATOM 148 CA THR A 9 -8.956 -7.877 10.129 1.00 19.24 C ATOM 149 C THR A 9 -7.865 -8.921 10.253 1.00 19.48 C ATOM 150 O THR A 9 -7.977 -9.855 11.057 1.00 23.14 O ATOM 151 CB THR A 9 -10.146 -8.384 9.357 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.879 -8.499 7.959 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.430 -7.549 9.654 1.00 19.70 C ATOM 0 H THR A 9 -8.821 -6.625 8.455 1.00 18.33 H new ATOM 0 HA THR A 9 -9.151 -7.676 11.182 1.00 19.24 H new ATOM 0 HB THR A 9 -10.343 -9.396 9.710 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.678 -8.832 7.500 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.265 -7.948 9.077 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.663 -7.606 10.717 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.260 -6.509 9.375 1.00 19.70 H new ATOM 161 N GLY A 10 -6.784 -8.758 9.438 1.00 19.43 N ATOM 162 CA GLY A 10 -5.508 -9.440 9.671 1.00 18.74 C ATOM 163 C GLY A 10 -4.953 -10.065 8.461 1.00 17.62 C ATOM 164 O GLY A 10 -3.880 -10.666 8.542 1.00 19.74 O ATOM 0 H GLY A 10 -6.787 -8.155 8.615 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.787 -8.723 10.064 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -5.647 -10.205 10.435 1.00 18.74 H new ATOM 168 N LYS A 11 -5.725 -10.036 7.326 1.00 13.56 N ATOM 169 CA LYS A 11 -5.326 -10.777 6.114 1.00 11.91 C ATOM 170 C LYS A 11 -4.002 -10.430 5.521 1.00 10.18 C ATOM 171 O LYS A 11 -3.670 -9.233 5.312 1.00 9.10 O ATOM 172 CB LYS A 11 -6.432 -10.697 5.041 1.00 13.43 C ATOM 173 CG LYS A 11 -6.053 -11.541 3.816 1.00 16.69 C ATOM 174 CD LYS A 11 -7.217 -11.729 2.833 1.00 17.92 C ATOM 175 CE LYS A 11 -7.564 -10.398 2.202 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.565 -10.580 1.144 1.00 21.93 N ATOM 0 H LYS A 11 -6.600 -9.519 7.240 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.197 -11.800 6.467 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.376 -11.051 5.456 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.584 -9.660 4.743 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.220 -11.065 3.298 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.705 -12.519 4.149 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -6.943 -12.449 2.062 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -8.085 -12.134 3.353 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.948 -9.717 2.962 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.666 -9.940 1.787 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -9.015 -9.667 0.931 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.102 -10.945 0.287 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.288 -11.257 1.463 1.00 21.93 H new ATOM 190 N THR A 12 -3.196 -11.448 5.119 1.00 9.63 N ATOM 191 CA THR A 12 -2.011 -11.090 4.423 1.00 9.85 C ATOM 192 C THR A 12 -2.228 -11.022 2.959 1.00 11.66 C ATOM 193 O THR A 12 -2.700 -11.944 2.318 1.00 12.33 O ATOM 194 CB THR A 12 -0.835 -12.089 4.653 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.708 -12.148 6.121 1.00 10.91 O ATOM 196 CG2 THR A 12 0.422 -11.560 4.071 1.00 9.63 C ATOM 0 H THR A 12 -3.358 -12.444 5.268 1.00 9.63 H new ATOM 0 HA THR A 12 -1.749 -10.113 4.828 1.00 9.85 H new ATOM 0 HB THR A 12 -1.018 -13.059 4.191 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.016 -12.762 6.362 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.230 -12.271 4.242 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.292 -11.410 2.999 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.670 -10.609 4.543 1.00 9.63 H new ATOM 204 N ILE A 13 -1.757 -9.914 2.323 1.00 10.42 N ATOM 205 CA ILE A 13 -1.654 -9.776 0.891 1.00 11.84 C ATOM 206 C ILE A 13 -0.104 -9.591 0.619 1.00 10.55 C ATOM 207 O ILE A 13 0.568 -8.817 1.259 1.00 11.92 O ATOM 208 CB ILE A 13 -2.463 -8.663 0.236 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.697 -8.185 1.057 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.814 -9.067 -1.195 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.418 -6.930 0.497 1.00 16.46 C ATOM 0 H ILE A 13 -1.438 -9.087 2.828 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.096 -10.660 0.431 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.830 -7.776 0.210 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.416 -9.003 1.112 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.375 -7.974 2.077 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.393 -8.272 -1.666 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.898 -9.233 -1.761 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.402 -9.984 -1.180 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.262 -6.679 1.139 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.721 -6.092 0.469 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.778 -7.137 -0.511 1.00 16.46 H new ATOM 223 N THR A 14 0.450 -10.359 -0.344 1.00 9.39 N ATOM 224 CA THR A 14 1.893 -10.310 -0.624 1.00 9.63 C ATOM 225 C THR A 14 2.053 -9.978 -2.091 1.00 11.20 C ATOM 226 O THR A 14 1.717 -10.752 -2.965 1.00 11.63 O ATOM 227 CB THR A 14 2.628 -11.582 -0.360 1.00 10.38 C ATOM 228 OG1 THR A 14 2.451 -11.957 1.009 1.00 16.30 O ATOM 229 CG2 THR A 14 4.167 -11.285 -0.514 1.00 11.66 C ATOM 0 H THR A 14 -0.074 -11.009 -0.930 1.00 9.39 H new ATOM 0 HA THR A 14 2.320 -9.566 0.049 1.00 9.63 H new ATOM 0 HB THR A 14 2.269 -12.356 -1.038 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.932 -12.793 1.184 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.734 -12.197 -0.327 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.370 -10.932 -1.525 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.463 -10.520 0.203 1.00 11.66 H new ATOM 237 N LEU A 15 2.621 -8.782 -2.304 1.00 8.29 N ATOM 238 CA LEU A 15 2.827 -8.199 -3.568 1.00 9.03 C ATOM 239 C LEU A 15 4.243 -8.284 -4.067 1.00 8.59 C ATOM 240 O LEU A 15 5.155 -8.260 -3.241 1.00 7.79 O ATOM 241 CB LEU A 15 2.551 -6.658 -3.410 1.00 11.08 C ATOM 242 CG LEU A 15 1.342 -6.231 -2.691 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.172 -4.712 -2.581 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.087 -6.823 -3.372 1.00 15.27 C ATOM 0 H LEU A 15 2.953 -8.194 -1.539 1.00 8.29 H new ATOM 0 HA LEU A 15 2.179 -8.731 -4.265 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.410 -6.218 -2.904 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.513 -6.224 -4.409 1.00 11.08 H new ATOM 0 HG LEU A 15 1.461 -6.607 -1.675 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.255 -4.487 -2.036 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.024 -4.288 -2.049 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.116 -4.279 -3.580 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.805 -6.502 -2.833 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.034 -6.474 -4.403 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.146 -7.911 -3.360 1.00 15.27 H new ATOM 256 N GLU A 16 4.511 -8.284 -5.368 1.00 11.04 N ATOM 257 CA GLU A 16 5.875 -8.285 -5.853 1.00 11.50 C ATOM 258 C GLU A 16 6.174 -6.839 -6.243 1.00 10.13 C ATOM 259 O GLU A 16 5.490 -6.183 -7.055 1.00 9.83 O ATOM 260 CB GLU A 16 5.919 -8.958 -7.215 1.00 17.22 C ATOM 261 CG GLU A 16 7.286 -8.946 -7.979 1.00 23.33 C ATOM 262 CD GLU A 16 8.346 -9.873 -7.438 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.255 -11.125 -7.352 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.436 -9.287 -7.127 1.00 28.86 O ATOM 0 H GLU A 16 3.800 -8.283 -6.099 1.00 11.04 H new ATOM 0 HA GLU A 16 6.528 -8.744 -5.110 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.613 -9.996 -7.088 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.173 -8.481 -7.851 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.101 -9.205 -9.022 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.679 -7.929 -7.968 1.00 23.33 H new ATOM 271 N VAL A 17 7.227 -6.297 -5.665 1.00 8.99 N ATOM 272 CA VAL A 17 7.535 -4.865 -5.710 1.00 8.85 C ATOM 273 C VAL A 17 9.104 -4.777 -5.675 1.00 8.04 C ATOM 274 O VAL A 17 9.765 -5.760 -5.442 1.00 8.99 O ATOM 275 CB VAL A 17 7.018 -4.069 -4.480 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.489 -4.150 -4.403 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.773 -4.570 -3.192 1.00 10.54 C ATOM 0 H VAL A 17 7.911 -6.842 -5.139 1.00 8.99 H new ATOM 0 HA VAL A 17 7.059 -4.438 -6.593 1.00 8.85 H new ATOM 0 HB VAL A 17 7.241 -3.006 -4.572 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.138 -3.589 -3.537 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.056 -3.727 -5.310 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.184 -5.192 -4.307 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.417 -4.017 -2.323 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.582 -5.633 -3.049 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.844 -4.407 -3.312 1.00 10.54 H new ATOM 287 N GLU A 18 9.679 -3.591 -5.854 1.00 7.29 N ATOM 288 CA GLU A 18 11.028 -3.245 -5.520 1.00 7.08 C ATOM 289 C GLU A 18 10.962 -1.858 -4.869 1.00 6.45 C ATOM 290 O GLU A 18 9.890 -1.287 -5.023 1.00 5.28 O ATOM 291 CB GLU A 18 11.869 -3.128 -6.811 1.00 10.28 C ATOM 292 CG GLU A 18 12.192 -4.374 -7.610 1.00 12.65 C ATOM 293 CD GLU A 18 13.037 -5.389 -6.805 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.122 -4.923 -6.348 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.677 -6.584 -6.711 1.00 18.17 O ATOM 0 H GLU A 18 9.170 -2.807 -6.263 1.00 7.29 H new ATOM 0 HA GLU A 18 11.475 -3.994 -4.867 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.350 -2.439 -7.477 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.815 -2.659 -6.542 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.264 -4.849 -7.928 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.732 -4.093 -8.514 1.00 12.65 H new ATOM 302 N PRO A 19 11.976 -1.324 -4.169 1.00 7.24 N ATOM 303 CA PRO A 19 11.935 -0.028 -3.435 1.00 7.07 C ATOM 304 C PRO A 19 11.619 1.191 -4.303 1.00 6.65 C ATOM 305 O PRO A 19 11.193 2.198 -3.684 1.00 6.37 O ATOM 306 CB PRO A 19 13.354 0.045 -2.896 1.00 7.61 C ATOM 307 CG PRO A 19 13.742 -1.423 -2.669 1.00 8.16 C ATOM 308 CD PRO A 19 13.202 -2.113 -3.933 1.00 7.49 C ATOM 0 HA PRO A 19 11.139 -0.002 -2.691 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.025 0.530 -3.604 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.400 0.618 -1.970 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.820 -1.546 -2.569 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.290 -1.826 -1.763 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.900 -2.053 -4.768 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.990 -3.170 -3.770 1.00 7.49 H new ATOM 316 N SER A 20 11.792 1.204 -5.633 1.00 6.80 N ATOM 317 CA SER A 20 11.416 2.332 -6.565 1.00 6.28 C ATOM 318 C SER A 20 9.957 2.377 -6.897 1.00 8.45 C ATOM 319 O SER A 20 9.560 3.380 -7.521 1.00 7.26 O ATOM 320 CB SER A 20 12.095 2.239 -7.999 1.00 8.57 C ATOM 321 OG SER A 20 13.536 2.180 -7.881 1.00 11.13 O ATOM 0 H SER A 20 12.209 0.415 -6.127 1.00 6.80 H new ATOM 0 HA SER A 20 11.750 3.200 -5.997 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.732 1.354 -8.522 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.810 3.103 -8.599 1.00 8.57 H new ATOM 0 HG SER A 20 13.935 2.121 -8.774 1.00 11.13 H new ATOM 327 N ASP A 21 9.171 1.322 -6.542 1.00 7.50 N ATOM 328 CA ASP A 21 7.753 1.376 -6.727 1.00 7.70 C ATOM 329 C ASP A 21 7.039 2.503 -6.026 1.00 7.08 C ATOM 330 O ASP A 21 7.159 2.659 -4.846 1.00 8.11 O ATOM 331 CB ASP A 21 7.071 0.000 -6.419 1.00 11.00 C ATOM 332 CG ASP A 21 7.190 -0.980 -7.528 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.490 -0.753 -8.550 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.940 -2.009 -7.424 1.00 14.36 O ATOM 0 H ASP A 21 9.519 0.453 -6.136 1.00 7.50 H new ATOM 0 HA ASP A 21 7.643 1.602 -7.788 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.517 -0.425 -5.520 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.016 0.167 -6.203 1.00 11.00 H new ATOM 339 N THR A 22 6.205 3.230 -6.750 1.00 5.37 N ATOM 340 CA THR A 22 5.348 4.249 -6.135 1.00 6.01 C ATOM 341 C THR A 22 4.143 3.558 -5.500 1.00 8.01 C ATOM 342 O THR A 22 3.778 2.391 -5.774 1.00 8.11 O ATOM 343 CB THR A 22 4.787 5.293 -7.111 1.00 8.92 C ATOM 344 OG1 THR A 22 4.065 4.679 -8.173 1.00 10.22 O ATOM 345 CG2 THR A 22 5.896 6.090 -7.685 1.00 9.65 C ATOM 0 H THR A 22 6.098 3.140 -7.760 1.00 5.37 H new ATOM 0 HA THR A 22 5.985 4.771 -5.421 1.00 6.01 H new ATOM 0 HB THR A 22 4.107 5.936 -6.553 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.719 5.370 -8.776 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.493 6.829 -8.377 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.432 6.598 -6.883 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.581 5.430 -8.218 1.00 9.65 H new ATOM 353 N ILE A 23 3.512 4.295 -4.571 1.00 8.32 N ATOM 354 CA ILE A 23 2.330 3.849 -3.783 1.00 9.92 C ATOM 355 C ILE A 23 1.080 3.674 -4.630 1.00 10.01 C ATOM 356 O ILE A 23 0.251 2.839 -4.365 1.00 8.71 O ATOM 357 CB ILE A 23 2.151 4.950 -2.765 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.308 5.143 -1.797 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.934 4.723 -1.802 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.899 3.964 -1.061 1.00 12.30 C ATOM 0 H ILE A 23 3.810 5.242 -4.335 1.00 8.32 H new ATOM 0 HA ILE A 23 2.488 2.866 -3.339 1.00 9.92 H new ATOM 0 HB ILE A 23 2.032 5.808 -3.427 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.118 5.613 -2.354 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.981 5.860 -1.044 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.867 5.553 -1.098 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.015 4.666 -2.385 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.073 3.792 -1.253 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.712 4.305 -0.420 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.129 3.493 -0.450 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.284 3.241 -1.781 1.00 12.30 H new ATOM 372 N GLU A 24 1.000 4.355 -5.755 1.00 9.54 N ATOM 373 CA GLU A 24 0.066 4.200 -6.828 1.00 11.81 C ATOM 374 C GLU A 24 0.269 2.819 -7.481 1.00 11.14 C ATOM 375 O GLU A 24 -0.691 2.134 -7.811 1.00 10.62 O ATOM 376 CB GLU A 24 0.100 5.258 -7.897 1.00 19.24 C ATOM 377 CG GLU A 24 -1.086 5.353 -8.850 1.00 27.76 C ATOM 378 CD GLU A 24 -0.725 6.139 -10.098 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.420 6.692 -10.121 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.594 6.404 -10.958 1.00 34.80 O ATOM 0 H GLU A 24 1.661 5.107 -5.950 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.914 4.303 -6.361 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.212 6.225 -7.406 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.997 5.099 -8.496 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.413 4.351 -9.130 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.925 5.832 -8.345 1.00 27.76 H new ATOM 387 N ASN A 25 1.531 2.334 -7.664 1.00 9.43 N ATOM 388 CA ASN A 25 1.805 0.963 -8.186 1.00 10.96 C ATOM 389 C ASN A 25 1.476 -0.184 -7.231 1.00 9.68 C ATOM 390 O ASN A 25 0.772 -1.081 -7.539 1.00 9.33 O ATOM 391 CB ASN A 25 3.330 0.837 -8.702 1.00 16.78 C ATOM 392 CG ASN A 25 3.434 1.676 -9.958 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.824 2.688 -10.253 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.364 1.213 -10.879 1.00 24.70 N ATOM 0 H ASN A 25 2.373 2.872 -7.458 1.00 9.43 H new ATOM 0 HA ASN A 25 1.111 0.848 -9.019 1.00 10.96 H new ATOM 0 HB2 ASN A 25 4.026 1.190 -7.942 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.584 -0.203 -8.909 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.509 1.717 -11.754 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.902 0.369 -10.681 1.00 24.70 H new ATOM 401 N VAL A 26 1.820 0.077 -5.955 1.00 6.52 N ATOM 402 CA VAL A 26 1.326 -0.712 -4.833 1.00 5.53 C ATOM 403 C VAL A 26 -0.175 -0.937 -4.760 1.00 4.42 C ATOM 404 O VAL A 26 -0.609 -2.099 -4.725 1.00 3.40 O ATOM 405 CB VAL A 26 1.735 -0.179 -3.454 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.231 -0.929 -2.221 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.301 -0.223 -3.370 1.00 8.12 C ATOM 0 H VAL A 26 2.444 0.837 -5.685 1.00 6.52 H new ATOM 0 HA VAL A 26 1.815 -1.659 -5.060 1.00 5.53 H new ATOM 0 HB VAL A 26 1.277 0.809 -3.410 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.600 -0.438 -1.320 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.141 -0.928 -2.215 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.593 -1.957 -2.247 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.624 0.151 -2.398 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.643 -1.250 -3.496 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.725 0.400 -4.158 1.00 8.12 H new ATOM 417 N LYS A 27 -0.919 0.183 -4.737 1.00 2.64 N ATOM 418 CA LYS A 27 -2.397 0.126 -4.858 1.00 4.14 C ATOM 419 C LYS A 27 -2.936 -0.540 -6.057 1.00 5.58 C ATOM 420 O LYS A 27 -3.899 -1.359 -6.001 1.00 4.11 O ATOM 421 CB LYS A 27 -3.209 1.431 -4.711 1.00 3.97 C ATOM 422 CG LYS A 27 -2.799 2.185 -3.434 1.00 7.45 C ATOM 423 CD LYS A 27 -3.401 3.595 -3.455 1.00 9.02 C ATOM 424 CE LYS A 27 -3.215 4.480 -2.211 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.946 5.738 -2.349 1.00 15.47 N ATOM 0 H LYS A 27 -0.536 1.123 -4.638 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.543 -0.480 -3.964 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.047 2.066 -5.582 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.274 1.201 -4.678 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.145 1.644 -2.553 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.713 2.243 -3.367 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.978 4.126 -4.308 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.471 3.498 -3.638 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.564 3.948 -1.326 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.155 4.686 -2.062 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.588 6.426 -1.656 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.813 6.113 -3.310 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.959 5.572 -2.180 1.00 15.47 H new ATOM 439 N ALA A 28 -2.283 -0.322 -7.237 1.00 6.61 N ATOM 440 CA ALA A 28 -2.527 -1.083 -8.440 1.00 7.74 C ATOM 441 C ALA A 28 -2.426 -2.581 -8.301 1.00 9.17 C ATOM 442 O ALA A 28 -3.369 -3.278 -8.680 1.00 11.45 O ATOM 443 CB ALA A 28 -1.541 -0.738 -9.578 1.00 7.68 C ATOM 0 H ALA A 28 -1.571 0.400 -7.351 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.555 -0.797 -8.662 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.773 -1.341 -10.456 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.631 0.319 -9.829 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.522 -0.948 -9.253 1.00 7.68 H new ATOM 449 N LYS A 29 -1.299 -3.012 -7.686 1.00 8.96 N ATOM 450 CA LYS A 29 -0.955 -4.431 -7.328 1.00 7.90 C ATOM 451 C LYS A 29 -2.005 -4.945 -6.380 1.00 6.92 C ATOM 452 O LYS A 29 -2.489 -6.062 -6.540 1.00 6.87 O ATOM 453 CB LYS A 29 0.417 -4.481 -6.722 1.00 10.28 C ATOM 454 CG LYS A 29 1.575 -4.225 -7.720 1.00 14.94 C ATOM 455 CD LYS A 29 2.901 -3.756 -7.056 1.00 19.69 C ATOM 456 CE LYS A 29 4.046 -3.311 -7.917 1.00 22.63 C ATOM 457 NZ LYS A 29 4.467 -4.406 -8.809 1.00 24.98 N ATOM 0 H LYS A 29 -0.565 -2.360 -7.409 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.941 -5.065 -8.214 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.474 -3.742 -5.923 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.561 -5.459 -6.262 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.766 -5.141 -8.279 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.257 -3.472 -8.441 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.656 -2.931 -6.387 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.261 -4.575 -6.433 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.751 -2.444 -8.508 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.882 -3.000 -7.291 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.323 -4.122 -9.327 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.670 -5.255 -8.244 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.706 -4.614 -9.486 1.00 24.98 H new ATOM 471 N ILE A 30 -2.491 -4.192 -5.386 1.00 4.57 N ATOM 472 CA ILE A 30 -3.531 -4.611 -4.471 1.00 5.58 C ATOM 473 C ILE A 30 -4.872 -4.778 -5.197 1.00 7.26 C ATOM 474 O ILE A 30 -5.666 -5.702 -4.925 1.00 9.46 O ATOM 475 CB ILE A 30 -3.727 -3.703 -3.202 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.417 -3.679 -2.431 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.900 -4.210 -2.290 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.306 -2.520 -1.421 1.00 2.00 C ATOM 0 H ILE A 30 -2.154 -3.248 -5.200 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.177 -5.570 -4.093 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.999 -2.697 -3.522 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.303 -4.623 -1.899 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.591 -3.611 -3.139 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.999 -3.553 -1.426 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.830 -4.205 -2.858 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.686 -5.224 -1.952 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.344 -2.572 -0.912 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.387 -1.569 -1.948 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.109 -2.598 -0.688 1.00 2.00 H new ATOM 490 N GLN A 31 -5.218 -3.915 -6.217 1.00 7.06 N ATOM 491 CA GLN A 31 -6.385 -4.208 -7.053 1.00 8.67 C ATOM 492 C GLN A 31 -6.248 -5.433 -7.875 1.00 10.90 C ATOM 493 O GLN A 31 -7.237 -6.142 -8.029 1.00 9.63 O ATOM 494 CB GLN A 31 -6.660 -2.998 -8.001 1.00 9.12 C ATOM 495 CG GLN A 31 -8.094 -3.012 -8.594 1.00 10.76 C ATOM 496 CD GLN A 31 -8.370 -1.782 -9.435 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.543 -1.026 -9.944 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.692 -1.486 -9.617 1.00 14.76 N ATOM 0 H GLN A 31 -4.717 -3.058 -6.452 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.213 -4.380 -6.366 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.508 -2.069 -7.451 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.935 -3.008 -8.815 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.226 -3.906 -9.204 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.821 -3.069 -7.784 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.410 -2.087 -9.212 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.961 -0.664 -10.158 1.00 14.76 H new ATOM 507 N ASP A 32 -5.056 -5.656 -8.451 1.00 10.93 N ATOM 508 CA ASP A 32 -4.788 -6.906 -9.183 1.00 14.01 C ATOM 509 C ASP A 32 -4.929 -8.194 -8.336 1.00 14.04 C ATOM 510 O ASP A 32 -5.440 -9.221 -8.790 1.00 13.39 O ATOM 511 CB ASP A 32 -3.443 -6.754 -9.825 1.00 18.01 C ATOM 512 CG ASP A 32 -3.195 -7.884 -10.792 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.122 -8.087 -11.653 1.00 26.29 O ATOM 514 OD2 ASP A 32 -2.132 -8.526 -10.727 1.00 25.17 O ATOM 0 H ASP A 32 -4.275 -5.001 -8.426 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.558 -7.051 -9.941 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.388 -5.799 -10.348 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.666 -6.743 -9.060 1.00 18.01 H new ATOM 519 N LYS A 33 -4.572 -8.158 -7.050 1.00 14.22 N ATOM 520 CA LYS A 33 -4.791 -9.145 -6.039 1.00 14.00 C ATOM 521 C LYS A 33 -6.224 -9.311 -5.613 1.00 12.37 C ATOM 522 O LYS A 33 -6.844 -10.306 -5.844 1.00 12.17 O ATOM 523 CB LYS A 33 -3.889 -9.035 -4.830 1.00 18.62 C ATOM 524 CG LYS A 33 -2.342 -9.011 -5.004 1.00 24.00 C ATOM 525 CD LYS A 33 -1.807 -10.383 -5.384 1.00 27.61 C ATOM 526 CE LYS A 33 -0.279 -10.364 -5.480 1.00 27.64 C ATOM 527 NZ LYS A 33 0.245 -11.643 -5.890 1.00 30.06 N ATOM 0 H LYS A 33 -4.075 -7.350 -6.674 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.507 -10.057 -6.564 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.168 -8.124 -4.301 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.127 -9.871 -4.173 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.072 -8.287 -5.773 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.875 -8.680 -4.076 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.120 -11.118 -4.643 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.232 -10.692 -6.339 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.032 -9.599 -6.191 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.143 -10.091 -4.513 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.282 -11.592 -5.944 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.030 -12.369 -5.198 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.138 -11.892 -6.824 1.00 30.06 H new ATOM 541 N GLU A 34 -6.694 -8.329 -4.808 1.00 10.11 N ATOM 542 CA GLU A 34 -7.920 -8.480 -4.085 1.00 10.07 C ATOM 543 C GLU A 34 -9.118 -7.671 -4.658 1.00 9.32 C ATOM 544 O GLU A 34 -10.235 -7.774 -4.132 1.00 11.61 O ATOM 545 CB GLU A 34 -7.720 -8.089 -2.601 1.00 14.77 C ATOM 546 CG GLU A 34 -6.706 -8.975 -1.875 1.00 18.75 C ATOM 547 CD GLU A 34 -7.113 -10.433 -1.911 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.179 -10.778 -1.387 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.382 -11.286 -2.454 1.00 25.19 O ATOM 0 H GLU A 34 -6.223 -7.436 -4.662 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.178 -9.534 -4.187 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.390 -7.051 -2.547 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.678 -8.147 -2.085 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.725 -8.859 -2.336 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.612 -8.648 -0.839 1.00 18.75 H new ATOM 556 N GLY A 35 -9.011 -6.902 -5.738 1.00 7.22 N ATOM 557 CA GLY A 35 -10.139 -6.191 -6.370 1.00 6.29 C ATOM 558 C GLY A 35 -10.508 -4.903 -5.797 1.00 6.93 C ATOM 559 O GLY A 35 -11.530 -4.346 -6.099 1.00 7.41 O ATOM 0 H GLY A 35 -8.123 -6.747 -6.215 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.898 -6.038 -7.422 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.013 -6.841 -6.335 1.00 6.29 H new ATOM 563 N ILE A 36 -9.720 -4.397 -4.817 1.00 5.86 N ATOM 564 CA ILE A 36 -10.059 -3.232 -4.047 1.00 6.07 C ATOM 565 C ILE A 36 -9.757 -1.937 -4.912 1.00 6.36 C ATOM 566 O ILE A 36 -8.601 -1.820 -5.302 1.00 6.18 O ATOM 567 CB ILE A 36 -9.205 -3.088 -2.684 1.00 7.47 C ATOM 568 CG1 ILE A 36 -8.870 -4.520 -2.146 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.075 -2.287 -1.673 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.202 -4.600 -0.722 1.00 9.49 C ATOM 0 H ILE A 36 -8.825 -4.811 -4.556 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.112 -3.337 -3.786 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.264 -2.562 -2.845 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -9.793 -5.100 -2.122 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -8.207 -5.006 -2.861 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.529 -2.169 -0.737 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.302 -1.304 -2.087 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.004 -2.825 -1.486 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.020 -5.643 -0.464 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.256 -4.059 -0.733 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.867 -4.154 0.017 1.00 9.49 H new ATOM 582 N PRO A 37 -10.557 -0.984 -5.256 1.00 8.65 N ATOM 583 CA PRO A 37 -10.165 0.210 -6.052 1.00 9.18 C ATOM 584 C PRO A 37 -9.094 1.052 -5.378 1.00 9.85 C ATOM 585 O PRO A 37 -9.318 1.400 -4.222 1.00 8.51 O ATOM 586 CB PRO A 37 -11.499 1.052 -6.314 1.00 11.42 C ATOM 587 CG PRO A 37 -12.615 0.044 -5.912 1.00 9.27 C ATOM 588 CD PRO A 37 -11.985 -0.979 -4.942 1.00 8.33 C ATOM 0 HA PRO A 37 -9.712 -0.110 -6.990 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.533 1.958 -5.709 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.586 1.361 -7.356 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.447 0.562 -5.436 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.014 -0.458 -6.793 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.158 -0.694 -3.904 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.421 -1.969 -5.078 1.00 8.33 H new ATOM 596 N PRO A 38 -8.002 1.476 -6.057 1.00 8.71 N ATOM 597 CA PRO A 38 -7.060 2.479 -5.553 1.00 9.08 C ATOM 598 C PRO A 38 -7.624 3.648 -4.781 1.00 9.28 C ATOM 599 O PRO A 38 -7.144 3.999 -3.702 1.00 6.50 O ATOM 600 CB PRO A 38 -6.266 2.822 -6.772 1.00 10.31 C ATOM 601 CG PRO A 38 -6.151 1.418 -7.460 1.00 10.81 C ATOM 602 CD PRO A 38 -7.555 0.808 -7.284 1.00 12.00 C ATOM 0 HA PRO A 38 -6.452 2.079 -4.741 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.775 3.550 -7.404 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.291 3.241 -6.524 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.883 1.509 -8.513 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.385 0.803 -6.988 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.207 1.023 -8.131 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.522 -0.276 -7.174 1.00 12.00 H new ATOM 610 N ASP A 39 -8.735 4.208 -5.295 1.00 11.20 N ATOM 611 CA ASP A 39 -9.495 5.293 -4.631 1.00 14.96 C ATOM 612 C ASP A 39 -10.001 4.928 -3.229 1.00 13.99 C ATOM 613 O ASP A 39 -10.200 5.798 -2.407 1.00 13.75 O ATOM 614 CB ASP A 39 -10.677 5.666 -5.502 1.00 24.16 C ATOM 615 CG ASP A 39 -10.262 6.568 -6.641 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.238 7.816 -6.525 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.090 6.032 -7.746 1.00 34.22 O ATOM 0 H ASP A 39 -9.136 3.921 -6.188 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.806 6.128 -4.505 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.136 4.762 -5.901 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.433 6.167 -4.897 1.00 24.16 H new ATOM 622 N GLN A 40 -10.346 3.623 -2.964 1.00 11.60 N ATOM 623 CA GLN A 40 -10.930 3.232 -1.718 1.00 10.76 C ATOM 624 C GLN A 40 -9.823 2.617 -0.787 1.00 8.01 C ATOM 625 O GLN A 40 -10.178 1.807 0.098 1.00 8.96 O ATOM 626 CB GLN A 40 -12.049 2.138 -1.963 1.00 11.14 C ATOM 627 CG GLN A 40 -13.272 2.912 -2.688 1.00 14.85 C ATOM 628 CD GLN A 40 -14.401 2.077 -3.192 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.823 2.393 -4.341 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.733 0.953 -2.537 1.00 18.16 N ATOM 0 H GLN A 40 -10.213 2.856 -3.623 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.371 4.111 -1.247 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.674 1.328 -2.588 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.372 1.691 -1.023 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.677 3.639 -1.984 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.866 3.474 -3.529 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.349 0.770 -1.610 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.370 0.282 -2.966 1.00 18.16 H new ATOM 639 N GLN A 41 -8.539 2.942 -0.966 1.00 6.52 N ATOM 640 CA GLN A 41 -7.499 2.335 -0.253 1.00 3.87 C ATOM 641 C GLN A 41 -6.629 3.378 0.377 1.00 4.79 C ATOM 642 O GLN A 41 -6.041 4.207 -0.284 1.00 6.34 O ATOM 643 CB GLN A 41 -6.470 1.642 -1.212 1.00 4.20 C ATOM 644 CG GLN A 41 -7.038 0.419 -2.026 1.00 3.20 C ATOM 645 CD GLN A 41 -5.900 -0.289 -2.797 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.786 -0.500 -2.308 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.184 -0.816 -4.027 1.00 7.13 N ATOM 0 H GLN A 41 -8.226 3.650 -1.630 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.989 1.652 0.441 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.095 2.385 -1.916 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.618 1.303 -0.623 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.520 -0.285 -1.348 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.801 0.762 -2.725 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.097 -0.656 -4.452 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.482 -1.369 -4.519 1.00 7.13 H new ATOM 656 N ARG A 42 -6.546 3.467 1.705 1.00 5.73 N ATOM 657 CA ARG A 42 -5.605 4.332 2.290 1.00 6.97 C ATOM 658 C ARG A 42 -4.511 3.461 2.946 1.00 7.15 C ATOM 659 O ARG A 42 -4.741 2.412 3.575 1.00 7.33 O ATOM 660 CB ARG A 42 -6.426 5.211 3.295 1.00 13.23 C ATOM 661 CG ARG A 42 -5.600 6.001 4.346 1.00 21.27 C ATOM 662 CD ARG A 42 -6.484 6.930 5.234 1.00 26.14 C ATOM 663 NE ARG A 42 -7.138 7.919 4.269 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.199 8.673 4.622 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.716 8.634 5.849 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.709 9.618 3.829 1.00 36.39 N ATOM 0 H ARG A 42 -7.125 2.945 2.362 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.087 4.993 1.595 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.021 5.922 2.722 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -7.125 4.564 3.824 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.065 5.298 4.984 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.849 6.602 3.834 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.235 6.356 5.776 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.882 7.449 5.979 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.759 8.012 3.327 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.309 8.020 6.555 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.519 9.218 6.083 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.295 9.794 2.914 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.513 10.164 4.138 1.00 36.39 H new ATOM 680 N LEU A 43 -3.283 3.896 2.626 1.00 4.65 N ATOM 681 CA LEU A 43 -2.120 3.137 3.082 1.00 3.51 C ATOM 682 C LEU A 43 -1.364 3.780 4.188 1.00 5.56 C ATOM 683 O LEU A 43 -1.078 4.979 4.188 1.00 4.19 O ATOM 684 CB LEU A 43 -1.165 2.914 1.874 1.00 3.74 C ATOM 685 CG LEU A 43 -1.836 1.961 0.745 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.954 1.690 -0.448 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.329 0.589 1.389 1.00 6.41 C ATOM 0 H LEU A 43 -3.078 4.732 2.078 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.500 2.197 3.482 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.908 3.876 1.431 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.235 2.465 2.223 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.689 2.522 0.363 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.481 1.046 -1.151 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.703 2.632 -0.936 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.039 1.197 -0.120 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.776 -0.036 0.616 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.479 0.068 1.830 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -3.069 0.795 2.162 1.00 6.41 H new ATOM 699 N ILE A 44 -1.050 2.903 5.213 1.00 4.58 N ATOM 700 CA ILE A 44 -0.308 3.376 6.413 1.00 5.55 C ATOM 701 C ILE A 44 0.946 2.525 6.597 1.00 5.46 C ATOM 702 O ILE A 44 0.961 1.310 6.438 1.00 6.04 O ATOM 703 CB ILE A 44 -1.182 3.216 7.632 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.598 3.924 7.538 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.441 3.667 8.902 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.596 5.419 7.324 1.00 13.90 C ATOM 0 H ILE A 44 -1.293 1.912 5.221 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.034 4.423 6.283 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.395 2.148 7.685 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.155 3.464 6.722 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.146 3.712 8.456 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.092 3.542 9.767 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.457 3.063 9.033 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.162 4.716 8.807 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.623 5.781 7.277 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.077 5.904 8.151 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.086 5.652 6.389 1.00 13.90 H new ATOM 718 N PHE A 45 2.067 3.188 6.985 1.00 6.75 N ATOM 719 CA PHE A 45 3.343 2.503 7.426 1.00 4.70 C ATOM 720 C PHE A 45 3.919 3.379 8.474 1.00 6.34 C ATOM 721 O PHE A 45 3.932 4.582 8.285 1.00 5.45 O ATOM 722 CB PHE A 45 4.397 2.340 6.329 1.00 5.51 C ATOM 723 CG PHE A 45 5.619 1.470 6.636 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.540 0.100 6.926 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.848 2.079 6.614 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.674 -0.610 7.304 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.972 1.398 6.983 1.00 6.64 C ATOM 728 CZ PHE A 45 7.899 0.076 7.412 1.00 6.84 C ATOM 0 H PHE A 45 2.127 4.206 7.006 1.00 6.75 H new ATOM 0 HA PHE A 45 3.090 1.494 7.751 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.904 1.926 5.450 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.753 3.333 6.057 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.590 -0.408 6.855 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.927 3.110 6.301 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.616 -1.668 7.511 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.931 1.892 6.941 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.769 -0.416 7.822 1.00 6.84 H new ATOM 738 N ALA A 46 4.400 2.781 9.617 1.00 6.53 N ATOM 739 CA ALA A 46 5.140 3.465 10.660 1.00 7.15 C ATOM 740 C ALA A 46 4.377 4.700 11.234 1.00 9.00 C ATOM 741 O ALA A 46 4.929 5.670 11.690 1.00 11.15 O ATOM 742 CB ALA A 46 6.590 3.859 10.130 1.00 8.99 C ATOM 0 H ALA A 46 4.264 1.789 9.812 1.00 6.53 H new ATOM 0 HA ALA A 46 5.249 2.773 11.495 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.139 4.372 10.920 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.129 2.957 9.841 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.495 4.518 9.267 1.00 8.99 H new ATOM 748 N GLY A 47 3.061 4.570 11.382 1.00 9.35 N ATOM 749 CA GLY A 47 2.148 5.633 11.860 1.00 11.68 C ATOM 750 C GLY A 47 1.955 6.721 10.832 1.00 11.14 C ATOM 751 O GLY A 47 1.314 7.712 11.114 1.00 13.93 O ATOM 0 H GLY A 47 2.575 3.699 11.169 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.182 5.195 12.109 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.547 6.068 12.777 1.00 11.68 H new ATOM 755 N LYS A 48 2.497 6.630 9.604 1.00 10.47 N ATOM 756 CA LYS A 48 2.467 7.715 8.636 1.00 8.82 C ATOM 757 C LYS A 48 1.652 7.379 7.375 1.00 7.68 C ATOM 758 O LYS A 48 1.723 6.258 6.883 1.00 6.47 O ATOM 759 CB LYS A 48 3.944 8.107 8.231 1.00 9.74 C ATOM 760 CG LYS A 48 4.067 9.101 7.077 1.00 14.14 C ATOM 761 CD LYS A 48 3.497 10.522 7.417 1.00 16.32 C ATOM 762 CE LYS A 48 3.678 11.458 6.254 1.00 20.04 C ATOM 763 NZ LYS A 48 3.112 12.745 6.598 1.00 23.92 N ATOM 0 H LYS A 48 2.968 5.792 9.264 1.00 10.47 H new ATOM 0 HA LYS A 48 1.968 8.556 9.117 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.442 8.527 9.104 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.482 7.198 7.964 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.117 9.196 6.799 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.541 8.705 6.208 1.00 14.14 H new ATOM 0 HD2 LYS A 48 2.439 10.445 7.667 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.004 10.922 8.295 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.736 11.563 6.015 1.00 20.04 H new ATOM 0 HE3 LYS A 48 3.189 11.056 5.366 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 3.232 13.401 5.800 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 2.099 12.634 6.806 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 3.598 13.125 7.435 1.00 23.92 H new ATOM 777 N GLN A 49 0.769 8.242 6.858 1.00 8.89 N ATOM 778 CA GLN A 49 -0.021 8.092 5.667 1.00 7.18 C ATOM 779 C GLN A 49 0.783 8.231 4.420 1.00 8.23 C ATOM 780 O GLN A 49 1.616 9.127 4.303 1.00 9.70 O ATOM 781 CB GLN A 49 -1.181 9.141 5.686 1.00 11.67 C ATOM 782 CG GLN A 49 -2.250 9.120 4.545 1.00 15.82 C ATOM 783 CD GLN A 49 -3.233 10.291 4.742 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.170 10.299 5.510 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.039 11.356 3.962 1.00 20.67 N ATOM 0 H GLN A 49 0.586 9.135 7.315 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.426 7.080 5.662 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.710 9.028 6.632 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -0.727 10.132 5.691 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.762 9.200 3.573 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.789 8.173 4.554 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.257 11.373 3.307 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.673 12.153 4.020 1.00 20.67 H new ATOM 794 N LEU A 50 0.537 7.257 3.511 1.00 6.51 N ATOM 795 CA LEU A 50 1.388 7.208 2.320 1.00 7.41 C ATOM 796 C LEU A 50 0.851 7.970 1.148 1.00 8.27 C ATOM 797 O LEU A 50 -0.349 8.163 0.960 1.00 8.34 O ATOM 798 CB LEU A 50 1.616 5.760 1.808 1.00 7.13 C ATOM 799 CG LEU A 50 2.041 4.655 2.883 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.358 3.357 2.139 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.168 5.055 3.865 1.00 9.11 C ATOM 0 H LEU A 50 -0.192 6.546 3.576 1.00 6.51 H new ATOM 0 HA LEU A 50 2.314 7.664 2.670 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.697 5.425 1.327 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.386 5.793 1.037 1.00 7.13 H new ATOM 0 HG LEU A 50 1.189 4.527 3.550 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.651 2.589 2.855 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.475 3.026 1.593 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.175 3.529 1.438 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.369 4.227 4.545 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.072 5.292 3.304 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.858 5.928 4.439 1.00 9.11 H new ATOM 813 N GLU A 51 1.666 8.499 0.226 1.00 9.43 N ATOM 814 CA GLU A 51 1.318 9.393 -0.867 1.00 11.90 C ATOM 815 C GLU A 51 1.520 8.815 -2.172 1.00 11.49 C ATOM 816 O GLU A 51 2.584 8.290 -2.477 1.00 9.88 O ATOM 817 CB GLU A 51 1.977 10.775 -0.697 1.00 16.56 C ATOM 818 CG GLU A 51 1.938 11.820 -1.871 1.00 26.06 C ATOM 819 CD GLU A 51 2.384 13.147 -1.367 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.613 13.811 -0.620 1.00 32.13 O ATOM 821 OE2 GLU A 51 3.496 13.643 -1.689 1.00 33.44 O ATOM 0 H GLU A 51 2.665 8.291 0.233 1.00 9.43 H new ATOM 0 HA GLU A 51 0.241 9.551 -0.809 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.518 11.247 0.171 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.025 10.605 -0.450 1.00 16.56 H new ATOM 0 HG2 GLU A 51 2.584 11.492 -2.686 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.928 11.893 -2.274 1.00 26.06 H new ATOM 828 N ASP A 52 0.450 8.847 -3.061 1.00 12.71 N ATOM 829 CA ASP A 52 0.410 8.080 -4.318 1.00 16.56 C ATOM 830 C ASP A 52 1.552 8.241 -5.260 1.00 15.83 C ATOM 831 O ASP A 52 2.104 7.243 -5.780 1.00 17.21 O ATOM 832 CB ASP A 52 -0.956 8.276 -5.041 1.00 21.05 C ATOM 833 CG ASP A 52 -2.175 8.081 -4.106 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.399 8.932 -3.226 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.917 7.108 -4.300 1.00 25.82 O ATOM 0 H ASP A 52 -0.386 9.408 -2.901 1.00 12.71 H new ATOM 0 HA ASP A 52 0.523 7.048 -3.985 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.992 9.277 -5.470 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.026 7.571 -5.870 1.00 21.05 H new ATOM 840 N GLY A 53 2.024 9.534 -5.529 1.00 15.00 N ATOM 841 CA GLY A 53 3.124 9.847 -6.371 1.00 11.77 C ATOM 842 C GLY A 53 4.477 9.663 -5.752 1.00 11.10 C ATOM 843 O GLY A 53 5.432 10.151 -6.323 1.00 11.25 O ATOM 0 H GLY A 53 1.592 10.364 -5.122 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.064 9.226 -7.265 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.029 10.883 -6.695 1.00 11.77 H new ATOM 847 N ARG A 54 4.645 9.087 -4.496 1.00 8.53 N ATOM 848 CA ARG A 54 5.938 8.935 -3.821 1.00 9.05 C ATOM 849 C ARG A 54 6.209 7.451 -3.823 1.00 8.96 C ATOM 850 O ARG A 54 5.409 6.625 -4.238 1.00 11.60 O ATOM 851 CB ARG A 54 5.979 9.389 -2.349 1.00 7.97 C ATOM 852 CG ARG A 54 5.529 10.841 -2.003 1.00 9.62 C ATOM 853 CD ARG A 54 6.577 11.841 -2.458 1.00 12.20 C ATOM 854 NE ARG A 54 6.117 13.111 -1.854 1.00 18.23 N ATOM 855 CZ ARG A 54 6.725 14.245 -2.115 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.773 14.298 -2.843 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.225 15.401 -1.542 1.00 23.38 N ATOM 0 H ARG A 54 3.863 8.725 -3.950 1.00 8.53 H new ATOM 0 HA ARG A 54 6.659 9.560 -4.348 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.356 8.704 -1.774 1.00 7.97 H new ATOM 0 HB3 ARG A 54 7.002 9.266 -1.993 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.576 11.058 -2.485 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.371 10.933 -0.929 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.573 11.567 -2.110 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.626 11.907 -3.545 1.00 12.20 H new ATOM 0 HE ARG A 54 5.314 13.105 -1.225 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.161 13.443 -3.241 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.222 15.195 -3.027 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.406 15.357 -0.936 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.676 16.297 -1.726 1.00 23.38 H new ATOM 871 N THR A 55 7.424 7.062 -3.380 1.00 9.05 N ATOM 872 CA THR A 55 7.932 5.684 -3.512 1.00 9.03 C ATOM 873 C THR A 55 7.946 4.973 -2.200 1.00 8.15 C ATOM 874 O THR A 55 7.869 5.597 -1.140 1.00 5.91 O ATOM 875 CB THR A 55 9.294 5.629 -4.164 1.00 11.15 C ATOM 876 OG1 THR A 55 10.272 6.217 -3.313 1.00 11.95 O ATOM 877 CG2 THR A 55 9.285 6.300 -5.520 1.00 11.71 C ATOM 0 H THR A 55 8.078 7.696 -2.921 1.00 9.05 H new ATOM 0 HA THR A 55 7.236 5.166 -4.172 1.00 9.03 H new ATOM 0 HB THR A 55 9.552 4.582 -4.320 1.00 11.15 H new ATOM 0 HG1 THR A 55 9.918 7.048 -2.934 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.280 6.242 -5.961 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.570 5.796 -6.171 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.998 7.346 -5.407 1.00 11.71 H new ATOM 885 N LEU A 56 8.143 3.638 -2.251 1.00 6.91 N ATOM 886 CA LEU A 56 8.397 2.755 -1.076 1.00 8.29 C ATOM 887 C LEU A 56 9.651 3.144 -0.308 1.00 8.05 C ATOM 888 O LEU A 56 9.662 3.099 0.948 1.00 10.17 O ATOM 889 CB LEU A 56 8.564 1.318 -1.599 1.00 6.60 C ATOM 890 CG LEU A 56 7.290 0.610 -2.039 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.543 -0.865 -2.509 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.267 0.569 -0.892 1.00 8.64 C ATOM 0 H LEU A 56 8.131 3.124 -3.132 1.00 6.91 H new ATOM 0 HA LEU A 56 7.556 2.850 -0.389 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.253 1.339 -2.443 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.035 0.722 -0.817 1.00 6.60 H new ATOM 0 HG LEU A 56 6.908 1.186 -2.882 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.598 -1.318 -2.810 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.231 -0.865 -3.354 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.975 -1.439 -1.689 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.364 0.059 -1.228 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.693 0.033 -0.044 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.018 1.586 -0.590 1.00 8.64 H new ATOM 904 N SER A 57 10.793 3.502 -0.999 1.00 8.92 N ATOM 905 CA SER A 57 11.973 4.015 -0.372 1.00 9.00 C ATOM 906 C SER A 57 11.714 5.287 0.491 1.00 9.44 C ATOM 907 O SER A 57 12.422 5.476 1.506 1.00 10.91 O ATOM 908 CB SER A 57 13.094 4.405 -1.369 1.00 10.32 C ATOM 909 OG SER A 57 14.379 4.691 -0.776 1.00 13.59 O ATOM 0 H SER A 57 10.874 3.424 -2.013 1.00 8.92 H new ATOM 0 HA SER A 57 12.289 3.178 0.251 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.217 3.594 -2.087 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.769 5.281 -1.930 1.00 10.32 H new ATOM 0 HG SER A 57 15.019 4.925 -1.480 1.00 13.59 H new ATOM 915 N ASP A 58 10.737 6.102 0.122 1.00 9.11 N ATOM 916 CA ASP A 58 10.418 7.361 0.798 1.00 7.91 C ATOM 917 C ASP A 58 9.864 7.047 2.185 1.00 9.12 C ATOM 918 O ASP A 58 10.098 7.905 3.088 1.00 8.61 O ATOM 919 CB ASP A 58 9.368 8.251 0.032 1.00 8.41 C ATOM 920 CG ASP A 58 9.990 8.870 -1.155 1.00 11.50 C ATOM 921 OD1 ASP A 58 10.981 9.636 -0.991 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.499 8.637 -2.307 1.00 11.70 O ATOM 0 H ASP A 58 10.128 5.907 -0.672 1.00 9.11 H new ATOM 0 HA ASP A 58 11.345 7.933 0.843 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.517 7.641 -0.271 1.00 8.41 H new ATOM 0 HB3 ASP A 58 8.985 9.026 0.696 1.00 8.41 H new ATOM 927 N TYR A 59 9.301 5.842 2.426 1.00 7.97 N ATOM 928 CA TYR A 59 8.794 5.486 3.746 1.00 8.45 C ATOM 929 C TYR A 59 9.653 4.443 4.360 1.00 10.98 C ATOM 930 O TYR A 59 9.381 3.972 5.486 1.00 12.95 O ATOM 931 CB TYR A 59 7.369 4.907 3.589 1.00 7.94 C ATOM 932 CG TYR A 59 6.491 5.986 2.955 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.049 7.104 3.737 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.152 6.036 1.595 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.297 8.136 3.197 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.480 7.129 1.044 1.00 6.52 C ATOM 937 CZ TYR A 59 5.060 8.169 1.814 1.00 6.76 C ATOM 938 OH TYR A 59 4.316 9.281 1.293 1.00 7.63 O ATOM 0 H TYR A 59 9.192 5.113 1.721 1.00 7.97 H new ATOM 0 HA TYR A 59 8.789 6.374 4.378 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.387 4.014 2.964 1.00 7.94 H new ATOM 0 HB3 TYR A 59 6.969 4.610 4.558 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.311 7.143 4.784 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.418 5.207 0.957 1.00 6.98 H new ATOM 0 HE1 TYR A 59 4.896 8.909 3.836 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.289 7.149 -0.019 1.00 6.52 H new ATOM 0 HH TYR A 59 4.933 10.003 1.052 1.00 7.63 H new ATOM 948 N ASN A 60 10.747 4.096 3.677 1.00 12.38 N ATOM 949 CA ASN A 60 11.826 3.245 4.067 1.00 13.94 C ATOM 950 C ASN A 60 11.406 1.832 4.104 1.00 14.16 C ATOM 951 O ASN A 60 11.855 1.018 4.911 1.00 14.26 O ATOM 952 CB ASN A 60 12.466 3.694 5.418 1.00 19.23 C ATOM 953 CG ASN A 60 13.121 5.012 5.164 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.848 5.191 4.167 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.869 5.988 6.080 1.00 24.09 N ATOM 0 H ASN A 60 10.894 4.456 2.734 1.00 12.38 H new ATOM 0 HA ASN A 60 12.602 3.337 3.307 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.707 3.782 6.196 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.194 2.960 5.765 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.282 6.914 5.966 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.267 5.793 6.880 1.00 24.09 H new ATOM 962 N ILE A 61 10.463 1.507 3.227 1.00 11.08 N ATOM 963 CA ILE A 61 9.922 0.208 3.047 1.00 11.78 C ATOM 964 C ILE A 61 10.924 -0.730 2.343 1.00 13.74 C ATOM 965 O ILE A 61 11.587 -0.290 1.394 1.00 14.60 O ATOM 966 CB ILE A 61 8.519 0.128 2.380 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.440 0.897 3.257 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.983 -1.303 2.179 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.095 1.147 2.507 1.00 11.42 C ATOM 0 H ILE A 61 10.048 2.195 2.599 1.00 11.08 H new ATOM 0 HA ILE A 61 9.749 -0.136 4.067 1.00 11.78 H new ATOM 0 HB ILE A 61 8.663 0.581 1.399 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.241 0.322 4.161 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.855 1.854 3.572 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.001 -1.261 1.708 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.668 -1.862 1.541 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.901 -1.800 3.146 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.405 1.676 3.164 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.281 1.748 1.617 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.658 0.192 2.215 1.00 11.42 H new ATOM 981 N GLN A 62 11.024 -1.977 2.869 1.00 13.97 N ATOM 982 CA GLN A 62 12.013 -2.969 2.477 1.00 15.52 C ATOM 983 C GLN A 62 11.394 -4.363 2.314 1.00 13.94 C ATOM 984 O GLN A 62 10.267 -4.659 2.754 1.00 12.15 O ATOM 985 CB GLN A 62 13.079 -3.087 3.566 1.00 19.53 C ATOM 986 CG GLN A 62 12.627 -3.529 4.990 1.00 26.38 C ATOM 987 CD GLN A 62 13.789 -3.920 5.854 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.121 -3.166 6.799 1.00 33.23 O ATOM 989 NE2 GLN A 62 14.404 -5.105 5.634 1.00 32.71 N ATOM 0 H GLN A 62 10.393 -2.313 3.597 1.00 13.97 H new ATOM 0 HA GLN A 62 12.432 -2.639 1.526 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.832 -3.795 3.220 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.571 -2.119 3.658 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.080 -2.715 5.465 1.00 26.38 H new ATOM 0 HG3 GLN A 62 11.938 -4.370 4.907 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.110 -5.696 4.856 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.162 -5.408 6.246 1.00 32.71 H new ATOM 998 N LYS A 63 12.147 -5.335 1.778 1.00 11.73 N ATOM 999 CA LYS A 63 11.716 -6.760 1.748 1.00 11.97 C ATOM 1000 C LYS A 63 11.077 -7.306 2.993 1.00 10.41 C ATOM 1001 O LYS A 63 11.503 -7.020 4.105 1.00 9.59 O ATOM 1002 CB LYS A 63 12.857 -7.718 1.332 1.00 13.73 C ATOM 1003 CG LYS A 63 13.978 -7.811 2.298 1.00 16.98 C ATOM 1004 CD LYS A 63 15.204 -8.726 1.972 1.00 20.19 C ATOM 1005 CE LYS A 63 16.289 -8.921 3.169 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.944 -7.645 3.422 1.00 25.97 N ATOM 0 H LYS A 63 13.061 -5.170 1.356 1.00 11.73 H new ATOM 0 HA LYS A 63 10.932 -6.726 0.992 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.440 -8.714 1.185 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.252 -7.393 0.370 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.357 -6.801 2.456 1.00 16.98 H new ATOM 0 HG3 LYS A 63 13.563 -8.148 3.248 1.00 16.98 H new ATOM 0 HD2 LYS A 63 14.832 -9.709 1.683 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.720 -8.313 1.105 1.00 20.19 H new ATOM 0 HE2 LYS A 63 15.794 -9.277 4.073 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.026 -9.675 2.891 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.640 -7.758 4.186 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.427 -7.325 2.558 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.233 -6.940 3.703 1.00 25.97 H new ATOM 1020 N GLU A 64 9.927 -7.958 2.805 1.00 10.04 N ATOM 1021 CA GLU A 64 9.117 -8.602 3.831 1.00 10.94 C ATOM 1022 C GLU A 64 8.659 -7.642 4.991 1.00 9.74 C ATOM 1023 O GLU A 64 8.408 -8.081 6.100 1.00 9.42 O ATOM 1024 CB GLU A 64 9.909 -9.760 4.320 1.00 18.31 C ATOM 1025 CG GLU A 64 10.465 -10.628 3.189 1.00 24.16 C ATOM 1026 CD GLU A 64 11.282 -11.769 3.756 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.604 -11.759 4.961 1.00 32.61 O ATOM 1028 OE2 GLU A 64 11.623 -12.696 2.923 1.00 31.72 O ATOM 0 H GLU A 64 9.516 -8.054 1.876 1.00 10.04 H new ATOM 0 HA GLU A 64 8.169 -8.926 3.401 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.736 -9.396 4.930 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.282 -10.374 4.967 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.646 -11.022 2.587 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.084 -10.022 2.527 1.00 24.16 H new ATOM 1035 N SER A 65 8.472 -6.298 4.749 1.00 6.85 N ATOM 1036 CA SER A 65 7.895 -5.306 5.628 1.00 6.90 C ATOM 1037 C SER A 65 6.424 -5.477 5.735 1.00 4.72 C ATOM 1038 O SER A 65 5.752 -5.779 4.743 1.00 3.91 O ATOM 1039 CB SER A 65 8.130 -3.851 5.237 1.00 7.28 C ATOM 1040 OG SER A 65 9.529 -3.626 5.170 1.00 10.56 O ATOM 0 H SER A 65 8.753 -5.886 3.859 1.00 6.85 H new ATOM 0 HA SER A 65 8.414 -5.487 6.569 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.665 -3.637 4.275 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.673 -3.183 5.967 1.00 7.28 H new ATOM 0 HG SER A 65 9.887 -4.030 4.352 1.00 10.56 H new ATOM 1046 N THR A 66 5.891 -5.227 6.942 1.00 4.48 N ATOM 1047 CA THR A 66 4.425 -5.255 7.109 1.00 3.80 C ATOM 1048 C THR A 66 3.912 -3.854 6.937 1.00 4.60 C ATOM 1049 O THR A 66 4.081 -2.995 7.746 1.00 5.33 O ATOM 1050 CB THR A 66 3.928 -5.837 8.432 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.314 -7.168 8.584 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.351 -5.656 8.574 1.00 3.40 C ATOM 0 H THR A 66 6.424 -5.012 7.785 1.00 4.48 H new ATOM 0 HA THR A 66 4.036 -5.934 6.350 1.00 3.80 H new ATOM 0 HB THR A 66 4.398 -5.279 9.242 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.982 -7.509 9.441 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.020 -6.078 9.523 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.102 -4.595 8.542 1.00 3.40 H new ATOM 0 HG23 THR A 66 1.850 -6.171 7.754 1.00 3.40 H new ATOM 1060 N LEU A 67 3.121 -3.619 5.874 1.00 4.17 N ATOM 1061 CA LEU A 67 2.430 -2.373 5.548 1.00 3.85 C ATOM 1062 C LEU A 67 1.031 -2.522 6.105 1.00 3.80 C ATOM 1063 O LEU A 67 0.503 -3.636 6.227 1.00 5.54 O ATOM 1064 CB LEU A 67 2.322 -2.156 4.060 1.00 7.18 C ATOM 1065 CG LEU A 67 3.489 -1.421 3.379 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.727 -2.285 3.333 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.005 -1.088 1.965 1.00 11.66 C ATOM 0 H LEU A 67 2.941 -4.345 5.180 1.00 4.17 H new ATOM 0 HA LEU A 67 2.978 -1.527 5.963 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.209 -3.129 3.582 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.407 -1.596 3.864 1.00 7.18 H new ATOM 0 HG LEU A 67 3.764 -0.522 3.931 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.534 -1.738 2.846 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.026 -2.546 4.348 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.515 -3.195 2.772 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.792 -0.562 1.425 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.758 -2.010 1.439 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.120 -0.455 2.023 1.00 11.66 H new ATOM 1079 N HIS A 68 0.313 -1.403 6.368 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.115 -1.529 6.739 1.00 4.17 C ATOM 1081 C HIS A 68 -2.055 -0.888 5.730 1.00 5.32 C ATOM 1082 O HIS A 68 -1.814 0.237 5.251 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.291 -0.802 8.118 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.496 -1.532 9.178 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.930 -2.735 9.753 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.697 -1.232 9.749 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.015 -3.068 10.627 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.947 -2.168 10.744 1.00 16.30 N ATOM 0 H HIS A 68 0.676 -0.450 6.333 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.370 -2.588 6.777 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.953 0.231 8.042 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.345 -0.773 8.394 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.341 -0.408 9.477 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.009 -3.993 11.184 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.705 -2.153 11.426 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.146 -1.532 5.426 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.211 -1.041 4.620 1.00 3.97 C ATOM 1098 C LEU A 69 -5.530 -0.767 5.404 1.00 5.07 C ATOM 1099 O LEU A 69 -6.018 -1.544 6.204 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.606 -2.102 3.583 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.812 -1.975 2.713 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.866 -0.692 1.859 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.025 -3.161 1.849 1.00 9.96 C ATOM 0 H LEU A 69 -3.320 -2.479 5.762 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.828 -0.113 4.195 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.752 -2.215 2.915 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.713 -3.041 4.126 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.629 -1.906 3.431 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.778 -0.691 1.262 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.859 0.180 2.512 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.000 -0.658 1.199 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.916 -3.012 1.239 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.160 -3.299 1.200 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.156 -4.046 2.472 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.163 0.433 5.124 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.380 0.800 5.752 1.00 6.26 C ATOM 1117 C VAL A 70 -8.273 1.191 4.638 1.00 9.22 C ATOM 1118 O VAL A 70 -7.932 1.950 3.760 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.218 1.858 6.825 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.599 1.195 8.071 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.397 3.078 6.325 1.00 8.54 C ATOM 0 H VAL A 70 -5.807 1.122 4.462 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.805 -0.025 6.324 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.195 2.265 7.088 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.474 1.941 8.856 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.257 0.402 8.426 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.628 0.773 7.814 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.307 3.810 7.128 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.403 2.748 6.022 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.904 3.533 5.474 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.506 0.623 4.606 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.438 0.965 3.521 1.00 16.06 C ATOM 1133 C LEU A 71 -11.019 2.317 3.666 1.00 18.09 C ATOM 1134 O LEU A 71 -11.170 2.777 4.776 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.601 -0.051 3.312 1.00 17.10 C ATOM 1136 CG LEU A 71 -11.051 -1.477 3.060 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -12.208 -2.450 2.712 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -10.109 -1.525 1.859 1.00 19.57 C ATOM 0 H LEU A 71 -9.860 -0.045 5.291 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.801 0.927 2.637 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.247 -0.056 4.190 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.214 0.261 2.467 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.529 -1.759 3.974 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.805 -3.448 2.538 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.916 -2.484 3.540 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.718 -2.103 1.813 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.748 -2.544 1.720 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.643 -1.204 0.965 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -9.263 -0.861 2.034 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.393 2.938 2.515 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.754 4.390 2.467 1.00 25.83 C ATOM 1152 C ARG A 72 -12.927 4.574 1.556 1.00 27.74 C ATOM 1153 O ARG A 72 -13.287 3.755 0.653 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.583 5.166 1.903 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.646 6.695 1.967 1.00 31.79 C ATOM 1156 CD ARG A 72 -9.772 7.295 0.855 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.069 8.697 0.856 1.00 35.08 N ATOM 1158 CZ ARG A 72 -9.407 9.626 0.180 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -8.214 9.414 -0.472 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.880 10.872 0.315 1.00 35.02 N ATOM 0 H ARG A 72 -11.454 2.465 1.613 1.00 21.47 H new ATOM 0 HA ARG A 72 -11.998 4.743 3.469 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.684 4.845 2.428 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.462 4.879 0.859 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -11.677 7.031 1.854 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.302 7.043 2.941 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -8.714 7.117 1.047 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.001 6.845 -0.111 1.00 34.05 H new ATOM 0 HE ARG A 72 -10.857 9.007 1.425 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -7.781 8.491 -0.455 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -7.763 10.180 -0.972 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.693 11.048 0.905 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.427 11.645 -0.173 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.728 5.648 1.815 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.765 6.047 0.877 1.00 30.76 C ATOM 1176 C LEU A 73 -14.266 6.913 -0.262 1.00 32.18 C ATOM 1177 O LEU A 73 -13.273 7.681 -0.102 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.915 6.939 1.551 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.442 6.284 2.793 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -17.603 7.056 3.386 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -16.832 4.756 2.749 1.00 29.11 C ATOM 0 H LEU A 73 -13.662 6.227 2.652 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.132 5.084 0.523 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -15.520 7.925 1.795 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.728 7.088 0.841 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.550 6.314 3.419 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -17.956 6.549 4.284 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -17.277 8.064 3.643 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -18.413 7.111 2.658 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -17.194 4.444 3.729 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -17.615 4.602 2.007 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -15.957 4.165 2.481 1.00 29.11 H new ATOM 1193 N ARG A 74 -14.949 6.938 -1.437 1.00 33.82 N ATOM 1194 CA ARG A 74 -14.635 7.911 -2.549 1.00 35.33 C ATOM 1195 C ARG A 74 -15.102 9.328 -2.153 1.00 36.22 C ATOM 1196 O ARG A 74 -14.674 10.367 -2.592 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.263 7.618 -3.964 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.922 6.155 -4.357 1.00 38.62 C ATOM 1199 CD ARG A 74 -15.211 5.930 -5.799 1.00 39.75 C ATOM 1200 NE ARG A 74 -14.591 4.606 -6.140 1.00 41.13 N ATOM 1201 CZ ARG A 74 -13.943 4.288 -7.283 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.468 5.230 -8.144 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -13.778 2.990 -7.600 1.00 41.93 N ATOM 0 H ARG A 74 -15.719 6.304 -1.650 1.00 33.82 H new ATOM 0 HA ARG A 74 -13.556 7.807 -2.661 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -16.343 7.762 -3.937 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.868 8.312 -4.706 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -13.871 5.952 -4.153 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.504 5.462 -3.749 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -16.285 5.918 -5.985 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -14.790 6.728 -6.411 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.666 3.871 -5.437 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.596 6.221 -7.937 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.985 4.945 -8.996 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -14.140 2.264 -6.981 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -13.291 2.733 -8.459 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.166 9.359 -1.341 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.751 10.537 -0.785 1.00 36.07 C ATOM 1219 C GLY A 75 -15.999 11.049 0.422 1.00 36.16 C ATOM 1220 O GLY A 75 -16.457 11.906 1.145 1.00 36.26 O ATOM 0 H GLY A 75 -16.650 8.509 -1.053 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.781 11.316 -1.546 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.783 10.327 -0.503 1.00 36.07 H new ATOM 1224 N GLY A 76 -14.940 10.423 0.836 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.333 10.641 2.098 1.00 36.19 C ATOM 1226 C GLY A 76 -12.863 10.621 1.859 1.00 36.20 C ATOM 1227 O GLY A 76 -12.277 11.559 1.239 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.266 9.633 2.342 1.00 0.00 O ATOM 0 H GLY A 76 -14.461 9.719 0.275 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -14.646 11.596 2.521 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.623 9.867 2.809 1.00 36.19 H new TER 1232 GLY A 76