USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 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 134:sc= 1.59 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.75 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -111:sc= 0.547 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 150:sc= 0.685 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 174:sc= 2.19 (180deg=2.09) USER MOD Single : A 2 GLN : amide:sc= -0.0483 X(o=-0.048,f=-0.15) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= 1.14 (180deg=0.641) 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 X(o=0,f=-0.012) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.31 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ 148:sc= 0.432 (180deg=0.091) USER MOD Single : A 31 GLN : amide:sc= -1.19 K(o=-1.2,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.203 (180deg=-0.655) USER MOD Single : A 40 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.78) USER MOD Single : A 41 GLN : amide:sc= 1.13 K(o=1.1,f=-2.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 55 THR OG1 : rot -33:sc= 1.24 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.601 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 76:sc= 0.858 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.273 X(o=-0.27,f=0.062) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.070 -4.521 -3.700 1.00 0.78 N ATOM 2 CA MET A 1 12.772 -5.054 -2.353 1.00 0.70 C ATOM 3 C MET A 1 11.402 -5.629 -2.249 1.00 0.62 C ATOM 4 O MET A 1 10.507 -5.106 -2.911 1.00 0.68 O ATOM 5 CB MET A 1 12.980 -3.971 -1.281 1.00 0.75 C ATOM 6 CG MET A 1 12.135 -2.696 -1.251 1.00 0.79 C ATOM 7 SD MET A 1 12.778 -1.402 -0.147 1.00 1.10 S ATOM 8 CE MET A 1 11.232 -0.513 0.197 1.00 0.84 C ATOM 0 H1 MET A 1 13.994 -4.044 -3.688 1.00 0.78 H new ATOM 0 H2 MET A 1 13.093 -5.303 -4.385 1.00 0.78 H new ATOM 0 H3 MET A 1 12.333 -3.841 -3.975 1.00 0.78 H new ATOM 0 HA MET A 1 13.473 -5.870 -2.180 1.00 0.70 H new ATOM 0 HB2 MET A 1 12.854 -4.456 -0.313 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.022 -3.658 -1.347 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.067 -2.295 -2.262 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.122 -2.952 -0.941 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.434 0.323 0.866 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.813 -0.138 -0.736 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.520 -1.190 0.668 1.00 0.84 H new ATOM 20 N GLN A 2 11.149 -6.667 -1.431 1.00 0.59 N ATOM 21 CA GLN A 2 9.878 -7.297 -1.255 1.00 0.56 C ATOM 22 C GLN A 2 9.053 -6.611 -0.221 1.00 0.50 C ATOM 23 O GLN A 2 9.466 -6.418 0.921 1.00 0.60 O ATOM 24 CB GLN A 2 10.168 -8.703 -0.701 1.00 0.71 C ATOM 25 CG GLN A 2 8.905 -9.560 -0.597 1.00 1.15 C ATOM 26 CD GLN A 2 9.156 -11.022 -0.256 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.484 -11.941 -0.721 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.051 -11.289 0.733 1.00 1.72 N ATOM 0 H GLN A 2 11.878 -7.092 -0.858 1.00 0.59 H new ATOM 0 HA GLN A 2 9.343 -7.284 -2.205 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.891 -9.203 -1.346 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.627 -8.615 0.284 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.252 -9.130 0.163 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.368 -9.509 -1.544 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.615 -10.536 1.128 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.158 -12.242 1.080 1.00 1.72 H new ATOM 37 N ILE A 3 7.783 -6.252 -0.483 1.00 0.44 N ATOM 38 CA ILE A 3 6.946 -5.680 0.526 1.00 0.42 C ATOM 39 C ILE A 3 5.642 -6.402 0.529 1.00 0.40 C ATOM 40 O ILE A 3 5.132 -6.964 -0.439 1.00 0.50 O ATOM 41 CB ILE A 3 6.698 -4.201 0.559 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.926 -3.589 -0.622 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.032 -3.435 0.523 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.392 -2.175 -0.399 1.00 0.72 C ATOM 0 H ILE A 3 7.336 -6.358 -1.394 1.00 0.44 H new ATOM 0 HA ILE A 3 7.547 -5.814 1.426 1.00 0.42 H new ATOM 0 HB ILE A 3 6.105 -4.100 1.468 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.580 -3.578 -1.494 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.087 -4.242 -0.862 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.837 -2.363 0.547 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.635 -3.714 1.387 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.571 -3.685 -0.391 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.865 -1.840 -1.292 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.706 -2.174 0.448 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.223 -1.500 -0.194 1.00 0.72 H new ATOM 56 N PHE A 4 4.993 -6.461 1.704 1.00 0.37 N ATOM 57 CA PHE A 4 3.746 -7.130 1.917 1.00 0.38 C ATOM 58 C PHE A 4 2.764 -6.037 2.160 1.00 0.39 C ATOM 59 O PHE A 4 3.010 -4.977 2.734 1.00 0.60 O ATOM 60 CB PHE A 4 3.774 -8.098 3.112 1.00 0.45 C ATOM 61 CG PHE A 4 4.749 -9.213 2.948 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.371 -10.285 2.174 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.057 -9.125 3.362 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.314 -11.158 1.685 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.013 -10.021 2.947 1.00 1.40 C ATOM 66 CZ PHE A 4 6.618 -11.037 2.107 1.00 0.85 C ATOM 0 H PHE A 4 5.356 -6.020 2.549 1.00 0.37 H new ATOM 0 HA PHE A 4 3.496 -7.752 1.057 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.020 -7.541 4.016 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.777 -8.515 3.256 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.327 -10.442 1.949 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.342 -8.328 4.033 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.035 -11.927 0.980 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.040 -9.931 3.269 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.349 -11.757 1.771 1.00 0.85 H new ATOM 76 N VAL A 5 1.549 -6.264 1.628 1.00 0.35 N ATOM 77 CA VAL A 5 0.391 -5.452 1.837 1.00 0.35 C ATOM 78 C VAL A 5 -0.678 -6.343 2.370 1.00 0.35 C ATOM 79 O VAL A 5 -1.095 -7.283 1.697 1.00 0.46 O ATOM 80 CB VAL A 5 -0.161 -4.869 0.571 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.186 -3.773 0.909 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.962 -4.182 -0.224 1.00 0.56 C ATOM 0 H VAL A 5 1.366 -7.060 1.017 1.00 0.35 H new ATOM 0 HA VAL A 5 0.680 -4.637 2.501 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.614 -5.677 -0.003 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.585 -3.351 -0.013 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -1.999 -4.203 1.493 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.701 -2.987 1.487 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.553 -3.761 -1.142 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.398 -3.385 0.378 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.732 -4.913 -0.472 1.00 0.56 H new ATOM 92 N LYS A 6 -1.058 -6.246 3.657 1.00 0.36 N ATOM 93 CA LYS A 6 -2.060 -7.085 4.239 1.00 0.39 C ATOM 94 C LYS A 6 -3.375 -6.386 4.273 1.00 0.46 C ATOM 95 O LYS A 6 -3.544 -5.234 4.668 1.00 0.53 O ATOM 96 CB LYS A 6 -1.685 -7.617 5.633 1.00 0.54 C ATOM 97 CG LYS A 6 -0.544 -8.637 5.644 1.00 1.22 C ATOM 98 CD LYS A 6 -0.460 -9.412 6.960 1.00 1.37 C ATOM 99 CE LYS A 6 0.591 -10.492 7.225 1.00 1.93 C ATOM 100 NZ LYS A 6 0.438 -11.521 6.172 1.00 2.09 N ATOM 0 H LYS A 6 -0.660 -5.569 4.308 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.136 -7.961 3.595 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.406 -6.774 6.265 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.567 -8.074 6.082 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.681 -9.339 4.821 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.401 -8.122 5.469 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.346 -8.669 7.750 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.432 -9.884 7.104 1.00 1.37 H new ATOM 0 HE2 LYS A 6 1.594 -10.066 7.203 1.00 1.93 H new ATOM 0 HE3 LYS A 6 0.452 -10.930 8.214 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.069 -12.397 6.594 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.225 -11.180 5.447 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 1.362 -11.710 5.734 1.00 2.09 H new ATOM 114 N THR A 7 -4.381 -7.147 3.807 1.00 0.58 N ATOM 115 CA THR A 7 -5.714 -6.630 3.797 1.00 0.78 C ATOM 116 C THR A 7 -6.447 -6.841 5.076 1.00 0.94 C ATOM 117 O THR A 7 -5.976 -7.386 6.074 1.00 0.99 O ATOM 118 CB THR A 7 -6.489 -7.065 2.589 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.090 -8.346 2.709 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.625 -7.097 1.316 1.00 0.92 C ATOM 0 H THR A 7 -4.278 -8.095 3.446 1.00 0.58 H new ATOM 0 HA THR A 7 -5.609 -5.548 3.715 1.00 0.78 H new ATOM 0 HB THR A 7 -7.271 -6.309 2.514 1.00 0.90 H new ATOM 0 HG1 THR A 7 -8.017 -8.303 2.394 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.234 -7.418 0.471 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.229 -6.101 1.120 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.799 -7.795 1.454 1.00 0.92 H new ATOM 128 N LEU A 8 -7.687 -6.326 5.135 1.00 1.17 N ATOM 129 CA LEU A 8 -8.654 -6.562 6.161 1.00 1.39 C ATOM 130 C LEU A 8 -9.377 -7.839 5.891 1.00 1.44 C ATOM 131 O LEU A 8 -9.568 -8.582 6.851 1.00 1.60 O ATOM 132 CB LEU A 8 -9.469 -5.304 6.505 1.00 1.66 C ATOM 133 CG LEU A 8 -8.626 -4.061 6.833 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.543 -2.903 7.262 1.00 2.53 C ATOM 135 CD2 LEU A 8 -7.609 -4.376 7.943 1.00 2.43 C ATOM 0 H LEU A 8 -8.039 -5.699 4.412 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.173 -6.743 7.122 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.123 -5.071 5.665 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.111 -5.526 7.357 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.077 -3.765 5.939 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -8.938 -2.026 7.493 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.232 -2.665 6.452 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.109 -3.196 8.146 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -7.021 -3.484 8.162 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.138 -4.692 8.842 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -6.946 -5.176 7.613 1.00 2.43 H new ATOM 147 N THR A 9 -9.728 -8.202 4.645 1.00 1.41 N ATOM 148 CA THR A 9 -10.411 -9.377 4.199 1.00 1.51 C ATOM 149 C THR A 9 -9.663 -10.641 4.444 1.00 1.37 C ATOM 150 O THR A 9 -10.198 -11.630 4.943 1.00 1.62 O ATOM 151 CB THR A 9 -10.780 -9.270 2.749 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.834 -8.613 1.918 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.120 -8.528 2.604 1.00 2.08 C ATOM 0 H THR A 9 -9.504 -7.595 3.857 1.00 1.41 H new ATOM 0 HA THR A 9 -11.316 -9.431 4.804 1.00 1.51 H new ATOM 0 HB THR A 9 -10.829 -10.304 2.409 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.165 -8.596 0.996 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.382 -8.454 1.549 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.899 -9.077 3.134 1.00 2.08 H new ATOM 0 HG23 THR A 9 -12.029 -7.527 3.027 1.00 2.08 H new ATOM 161 N GLY A 10 -8.391 -10.746 4.019 1.00 1.18 N ATOM 162 CA GLY A 10 -7.759 -12.017 4.186 1.00 1.22 C ATOM 163 C GLY A 10 -6.578 -12.329 3.332 1.00 0.99 C ATOM 164 O GLY A 10 -6.251 -13.495 3.116 1.00 1.31 O ATOM 0 H GLY A 10 -7.832 -10.009 3.589 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -7.449 -12.102 5.228 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -8.509 -12.788 4.013 1.00 1.22 H new ATOM 168 N LYS A 11 -6.117 -11.252 2.672 1.00 0.73 N ATOM 169 CA LYS A 11 -5.170 -11.404 1.610 1.00 0.60 C ATOM 170 C LYS A 11 -3.926 -10.728 2.075 1.00 0.51 C ATOM 171 O LYS A 11 -3.908 -9.792 2.873 1.00 0.63 O ATOM 172 CB LYS A 11 -5.738 -10.920 0.265 1.00 0.75 C ATOM 173 CG LYS A 11 -4.853 -10.938 -0.984 1.00 0.87 C ATOM 174 CD LYS A 11 -4.458 -12.315 -1.520 1.00 1.04 C ATOM 175 CE LYS A 11 -3.917 -12.290 -2.951 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.138 -12.185 -3.782 1.00 1.40 N ATOM 0 H LYS A 11 -6.394 -10.290 2.868 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.936 -12.447 1.396 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.619 -11.523 0.048 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -6.080 -9.895 0.406 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -5.371 -10.399 -1.777 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -3.941 -10.383 -0.764 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -3.702 -12.747 -0.864 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.327 -12.972 -1.482 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.248 -11.445 -3.112 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -3.351 -13.193 -3.182 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.900 -12.381 -4.775 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.843 -12.875 -3.452 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.530 -11.225 -3.703 1.00 1.40 H new ATOM 190 N THR A 12 -2.787 -11.235 1.574 1.00 0.49 N ATOM 191 CA THR A 12 -1.503 -10.608 1.653 1.00 0.48 C ATOM 192 C THR A 12 -0.962 -10.415 0.279 1.00 0.52 C ATOM 193 O THR A 12 -0.584 -11.428 -0.307 1.00 0.72 O ATOM 194 CB THR A 12 -0.508 -11.457 2.388 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.890 -11.686 3.737 1.00 0.77 O ATOM 196 CG2 THR A 12 0.852 -10.737 2.391 1.00 0.78 C ATOM 0 H THR A 12 -2.759 -12.131 1.087 1.00 0.49 H new ATOM 0 HA THR A 12 -1.643 -9.664 2.180 1.00 0.48 H new ATOM 0 HB THR A 12 -0.455 -12.419 1.879 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.547 -12.556 4.031 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.584 -11.345 2.923 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.185 -10.584 1.364 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.752 -9.772 2.888 1.00 0.78 H new ATOM 204 N ILE A 13 -0.813 -9.210 -0.300 1.00 0.48 N ATOM 205 CA ILE A 13 -0.245 -9.046 -1.602 1.00 0.55 C ATOM 206 C ILE A 13 1.226 -8.833 -1.492 1.00 0.51 C ATOM 207 O ILE A 13 1.653 -7.931 -0.775 1.00 0.56 O ATOM 208 CB ILE A 13 -0.887 -7.848 -2.235 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.315 -7.507 -1.777 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.730 -8.038 -3.753 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.891 -6.236 -2.402 1.00 1.55 C ATOM 0 H ILE A 13 -1.092 -8.335 0.143 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.419 -9.936 -2.207 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.376 -6.948 -1.892 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.970 -8.344 -2.017 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.320 -7.399 -0.692 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.180 -7.193 -4.274 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.329 -8.097 -4.005 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -1.227 -8.959 -4.058 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.900 -6.070 -2.025 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.262 -5.385 -2.141 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.922 -6.346 -3.486 1.00 1.55 H new ATOM 223 N THR A 14 1.987 -9.726 -2.149 1.00 0.55 N ATOM 224 CA THR A 14 3.405 -9.580 -2.266 1.00 0.54 C ATOM 225 C THR A 14 3.818 -8.762 -3.441 1.00 0.55 C ATOM 226 O THR A 14 3.752 -9.079 -4.628 1.00 0.72 O ATOM 227 CB THR A 14 3.997 -10.944 -2.462 1.00 0.67 C ATOM 228 OG1 THR A 14 3.507 -11.923 -1.557 1.00 1.08 O ATOM 229 CG2 THR A 14 5.528 -10.936 -2.321 1.00 1.03 C ATOM 0 H THR A 14 1.615 -10.559 -2.605 1.00 0.55 H new ATOM 0 HA THR A 14 3.750 -9.080 -1.361 1.00 0.54 H new ATOM 0 HB THR A 14 3.695 -11.210 -3.475 1.00 0.67 H new ATOM 0 HG1 THR A 14 3.934 -12.785 -1.744 1.00 1.08 H new ATOM 0 HG21 THR A 14 5.912 -11.945 -2.471 1.00 1.03 H new ATOM 0 HG22 THR A 14 5.959 -10.269 -3.068 1.00 1.03 H new ATOM 0 HG23 THR A 14 5.800 -10.588 -1.324 1.00 1.03 H new ATOM 237 N LEU A 15 4.411 -7.595 -3.133 1.00 0.50 N ATOM 238 CA LEU A 15 4.857 -6.699 -4.154 1.00 0.55 C ATOM 239 C LEU A 15 6.342 -6.606 -4.235 1.00 0.52 C ATOM 240 O LEU A 15 7.019 -6.886 -3.248 1.00 0.58 O ATOM 241 CB LEU A 15 4.077 -5.380 -4.016 1.00 0.69 C ATOM 242 CG LEU A 15 2.558 -5.408 -3.777 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.007 -4.037 -3.354 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.840 -5.706 -5.105 1.00 1.55 C ATOM 0 H LEU A 15 4.581 -7.273 -2.180 1.00 0.50 H new ATOM 0 HA LEU A 15 4.622 -7.087 -5.145 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.525 -4.823 -3.193 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.252 -4.803 -4.924 1.00 0.69 H new ATOM 0 HG LEU A 15 2.388 -6.155 -3.002 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.931 -4.110 -3.198 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.488 -3.722 -2.428 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.211 -3.306 -4.136 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.763 -5.727 -4.940 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.081 -4.929 -5.831 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.167 -6.673 -5.486 1.00 1.55 H new ATOM 256 N GLU A 16 6.895 -6.247 -5.407 1.00 0.59 N ATOM 257 CA GLU A 16 8.264 -5.851 -5.530 1.00 0.63 C ATOM 258 C GLU A 16 8.297 -4.391 -5.823 1.00 0.65 C ATOM 259 O GLU A 16 7.800 -3.874 -6.822 1.00 0.81 O ATOM 260 CB GLU A 16 8.956 -6.520 -6.730 1.00 0.76 C ATOM 261 CG GLU A 16 10.424 -6.121 -6.889 1.00 1.41 C ATOM 262 CD GLU A 16 11.449 -6.607 -5.874 1.00 1.52 C ATOM 263 OE1 GLU A 16 11.168 -7.664 -5.248 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.574 -6.043 -5.813 1.00 1.95 O ATOM 0 H GLU A 16 6.381 -6.231 -6.288 1.00 0.59 H new ATOM 0 HA GLU A 16 8.768 -6.130 -4.605 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.892 -7.602 -6.619 1.00 0.76 H new ATOM 0 HB3 GLU A 16 8.417 -6.261 -7.641 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.750 -6.463 -7.871 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.467 -5.032 -6.900 1.00 1.41 H new ATOM 271 N VAL A 17 8.997 -3.616 -4.976 1.00 0.61 N ATOM 272 CA VAL A 17 9.005 -2.190 -5.090 1.00 0.63 C ATOM 273 C VAL A 17 10.431 -1.758 -5.089 1.00 0.65 C ATOM 274 O VAL A 17 11.330 -2.563 -4.855 1.00 0.76 O ATOM 275 CB VAL A 17 8.197 -1.508 -4.026 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.722 -1.947 -4.016 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.959 -1.902 -2.750 1.00 0.92 C ATOM 0 H VAL A 17 9.561 -3.979 -4.208 1.00 0.61 H new ATOM 0 HA VAL A 17 8.519 -1.893 -6.019 1.00 0.63 H new ATOM 0 HB VAL A 17 8.115 -0.430 -4.164 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.190 -1.419 -3.225 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.266 -1.713 -4.978 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.663 -3.021 -3.838 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.467 -1.463 -1.882 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.967 -2.988 -2.652 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.984 -1.535 -2.810 1.00 0.92 H new ATOM 287 N GLU A 18 10.751 -0.483 -5.374 1.00 0.68 N ATOM 288 CA GLU A 18 12.029 0.102 -5.112 1.00 0.74 C ATOM 289 C GLU A 18 11.776 1.223 -4.164 1.00 0.71 C ATOM 290 O GLU A 18 10.657 1.731 -4.131 1.00 0.74 O ATOM 291 CB GLU A 18 12.760 0.555 -6.386 1.00 0.88 C ATOM 292 CG GLU A 18 13.238 -0.593 -7.278 1.00 1.16 C ATOM 293 CD GLU A 18 14.544 -1.191 -6.774 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.366 -0.613 -6.015 1.00 2.35 O ATOM 295 OE2 GLU A 18 14.845 -2.297 -7.295 1.00 2.33 O ATOM 0 H GLU A 18 10.093 0.166 -5.804 1.00 0.68 H new ATOM 0 HA GLU A 18 12.707 -0.633 -4.679 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.095 1.196 -6.964 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.620 1.161 -6.102 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.473 -1.368 -7.315 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.373 -0.230 -8.297 1.00 1.16 H new ATOM 302 N PRO A 19 12.625 1.725 -3.318 1.00 0.74 N ATOM 303 CA PRO A 19 12.286 2.741 -2.364 1.00 0.74 C ATOM 304 C PRO A 19 11.975 4.069 -2.967 1.00 0.70 C ATOM 305 O PRO A 19 11.543 5.012 -2.307 1.00 0.74 O ATOM 306 CB PRO A 19 13.539 2.835 -1.497 1.00 0.86 C ATOM 307 CG PRO A 19 14.686 2.195 -2.294 1.00 0.95 C ATOM 308 CD PRO A 19 13.912 1.103 -3.049 1.00 0.82 C ATOM 0 HA PRO A 19 11.375 2.479 -1.826 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.767 3.874 -1.260 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.392 2.317 -0.549 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.171 2.902 -2.967 1.00 0.95 H new ATOM 0 HG3 PRO A 19 15.463 1.784 -1.649 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.419 0.815 -3.970 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.804 0.200 -2.449 1.00 0.82 H new ATOM 316 N SER A 20 12.313 4.392 -4.228 1.00 0.70 N ATOM 317 CA SER A 20 11.923 5.641 -4.805 1.00 0.74 C ATOM 318 C SER A 20 10.619 5.579 -5.523 1.00 0.71 C ATOM 319 O SER A 20 10.332 6.472 -6.319 1.00 0.80 O ATOM 320 CB SER A 20 12.953 6.190 -5.808 1.00 0.89 C ATOM 321 OG SER A 20 14.201 6.540 -5.227 1.00 1.45 O ATOM 0 H SER A 20 12.855 3.790 -4.847 1.00 0.70 H new ATOM 0 HA SER A 20 11.844 6.301 -3.941 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.123 5.443 -6.583 1.00 0.89 H new ATOM 0 HB3 SER A 20 12.534 7.069 -6.298 1.00 0.89 H new ATOM 0 HG SER A 20 14.802 6.878 -5.923 1.00 1.45 H new ATOM 327 N ASP A 21 9.897 4.464 -5.312 1.00 0.70 N ATOM 328 CA ASP A 21 8.653 4.454 -6.016 1.00 0.73 C ATOM 329 C ASP A 21 7.620 5.100 -5.158 1.00 0.64 C ATOM 330 O ASP A 21 7.771 5.211 -3.942 1.00 0.66 O ATOM 331 CB ASP A 21 8.224 3.005 -6.305 1.00 0.87 C ATOM 332 CG ASP A 21 9.167 2.263 -7.242 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.988 2.820 -8.018 1.00 1.50 O ATOM 334 OD2 ASP A 21 9.083 1.008 -7.159 1.00 1.69 O ATOM 0 H ASP A 21 10.131 3.660 -4.729 1.00 0.70 H new ATOM 0 HA ASP A 21 8.762 4.991 -6.958 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.159 2.460 -5.363 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.224 3.011 -6.740 1.00 0.87 H new ATOM 339 N THR A 22 6.683 5.825 -5.793 1.00 0.63 N ATOM 340 CA THR A 22 5.599 6.533 -5.185 1.00 0.58 C ATOM 341 C THR A 22 4.590 5.564 -4.670 1.00 0.53 C ATOM 342 O THR A 22 4.388 4.473 -5.202 1.00 0.58 O ATOM 343 CB THR A 22 4.870 7.615 -5.922 1.00 0.63 C ATOM 344 OG1 THR A 22 4.382 7.069 -7.139 1.00 0.70 O ATOM 345 CG2 THR A 22 5.863 8.744 -6.244 1.00 0.75 C ATOM 0 H THR A 22 6.684 5.923 -6.808 1.00 0.63 H new ATOM 0 HA THR A 22 6.139 7.096 -4.424 1.00 0.58 H new ATOM 0 HB THR A 22 4.047 8.004 -5.322 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.899 7.761 -7.638 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.347 9.540 -6.781 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.276 9.141 -5.317 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.670 8.353 -6.863 1.00 0.75 H new ATOM 353 N ILE A 23 3.811 5.925 -3.635 1.00 0.51 N ATOM 354 CA ILE A 23 2.654 5.231 -3.160 1.00 0.48 C ATOM 355 C ILE A 23 1.619 4.967 -4.199 1.00 0.48 C ATOM 356 O ILE A 23 1.081 3.864 -4.283 1.00 0.51 O ATOM 357 CB ILE A 23 2.125 5.961 -1.961 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.244 6.311 -0.966 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.911 5.281 -1.305 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.875 5.106 -0.270 1.00 0.73 C ATOM 0 H ILE A 23 4.005 6.765 -3.090 1.00 0.51 H new ATOM 0 HA ILE A 23 2.956 4.225 -2.869 1.00 0.48 H new ATOM 0 HB ILE A 23 1.732 6.908 -2.331 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.024 6.859 -1.495 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.841 6.982 -0.208 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.586 5.867 -0.446 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.097 5.214 -2.027 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.188 4.279 -0.977 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.653 5.447 0.413 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.110 4.568 0.291 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.312 4.442 -1.016 1.00 0.73 H new ATOM 372 N GLU A 24 1.341 5.923 -5.103 1.00 0.50 N ATOM 373 CA GLU A 24 0.616 5.715 -6.317 1.00 0.53 C ATOM 374 C GLU A 24 0.930 4.493 -7.110 1.00 0.50 C ATOM 375 O GLU A 24 0.098 3.711 -7.571 1.00 0.55 O ATOM 376 CB GLU A 24 0.666 7.015 -7.139 1.00 0.64 C ATOM 377 CG GLU A 24 -0.485 7.107 -8.144 1.00 0.95 C ATOM 378 CD GLU A 24 -0.521 8.452 -8.856 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.536 8.920 -9.359 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.556 9.170 -8.853 1.00 1.62 O ATOM 0 H GLU A 24 1.638 6.891 -4.980 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.407 5.483 -6.021 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.627 7.871 -6.465 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.616 7.071 -7.671 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -0.386 6.310 -8.881 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -1.431 6.946 -7.626 1.00 0.95 H new ATOM 387 N ASN A 25 2.257 4.315 -7.242 1.00 0.51 N ATOM 388 CA ASN A 25 2.810 3.190 -7.929 1.00 0.52 C ATOM 389 C ASN A 25 2.506 1.900 -7.247 1.00 0.47 C ATOM 390 O ASN A 25 2.147 0.927 -7.906 1.00 0.53 O ATOM 391 CB ASN A 25 4.329 3.331 -8.128 1.00 0.64 C ATOM 392 CG ASN A 25 4.824 2.588 -9.360 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.481 1.572 -9.133 1.00 2.13 O ATOM 394 ND2 ASN A 25 4.752 3.140 -10.600 1.00 1.57 N ATOM 0 H ASN A 25 2.954 4.959 -6.868 1.00 0.51 H new ATOM 0 HA ASN A 25 2.330 3.174 -8.908 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.585 4.387 -8.217 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.845 2.951 -7.246 1.00 0.64 H new ATOM 0 HD21 ASN A 25 5.252 2.712 -11.379 1.00 1.57 H new ATOM 0 HD22 ASN A 25 4.198 3.983 -10.752 1.00 1.57 H new ATOM 401 N VAL A 26 2.678 1.826 -5.914 1.00 0.45 N ATOM 402 CA VAL A 26 2.406 0.699 -5.078 1.00 0.44 C ATOM 403 C VAL A 26 0.959 0.392 -5.254 1.00 0.40 C ATOM 404 O VAL A 26 0.531 -0.756 -5.365 1.00 0.44 O ATOM 405 CB VAL A 26 2.741 0.872 -3.626 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.489 -0.451 -2.881 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.239 1.205 -3.534 1.00 0.62 C ATOM 0 H VAL A 26 3.036 2.619 -5.381 1.00 0.45 H new ATOM 0 HA VAL A 26 3.059 -0.117 -5.388 1.00 0.44 H new ATOM 0 HB VAL A 26 2.131 1.660 -3.185 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.732 -0.326 -1.826 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.440 -0.731 -2.981 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.116 -1.234 -3.308 1.00 0.60 H new ATOM 0 HG21 VAL A 26 4.519 1.338 -2.489 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.820 0.389 -3.964 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.442 2.124 -4.084 1.00 0.62 H new ATOM 417 N LYS A 27 0.038 1.372 -5.257 1.00 0.40 N ATOM 418 CA LYS A 27 -1.374 1.271 -5.460 1.00 0.41 C ATOM 419 C LYS A 27 -1.760 0.716 -6.787 1.00 0.38 C ATOM 420 O LYS A 27 -2.626 -0.143 -6.945 1.00 0.42 O ATOM 421 CB LYS A 27 -2.218 2.524 -5.175 1.00 0.51 C ATOM 422 CG LYS A 27 -2.230 3.021 -3.727 1.00 0.76 C ATOM 423 CD LYS A 27 -2.822 4.420 -3.536 1.00 0.82 C ATOM 424 CE LYS A 27 -3.082 4.830 -2.086 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.810 6.111 -1.948 1.00 1.11 N ATOM 0 H LYS A 27 0.317 2.340 -5.100 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.623 0.557 -4.675 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -1.856 3.332 -5.811 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.246 2.319 -5.475 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.797 2.315 -3.120 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.208 3.019 -3.348 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.145 5.147 -3.985 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.761 4.477 -4.086 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.653 4.043 -1.593 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.128 4.907 -1.564 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.454 6.625 -1.117 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -3.662 6.688 -2.801 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.826 5.922 -1.830 1.00 1.11 H new ATOM 439 N ALA A 28 -1.097 1.136 -7.879 1.00 0.39 N ATOM 440 CA ALA A 28 -1.290 0.619 -9.198 1.00 0.39 C ATOM 441 C ALA A 28 -0.801 -0.767 -9.444 1.00 0.36 C ATOM 442 O ALA A 28 -1.268 -1.473 -10.336 1.00 0.42 O ATOM 443 CB ALA A 28 -0.634 1.571 -10.213 1.00 0.51 C ATOM 0 H ALA A 28 -0.392 1.872 -7.840 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.372 0.558 -9.317 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.777 1.183 -11.221 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.092 2.557 -10.135 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.433 1.649 -10.002 1.00 0.51 H new ATOM 449 N LYS A 29 0.128 -1.252 -8.601 1.00 0.39 N ATOM 450 CA LYS A 29 0.586 -2.606 -8.540 1.00 0.43 C ATOM 451 C LYS A 29 -0.428 -3.521 -7.945 1.00 0.44 C ATOM 452 O LYS A 29 -0.740 -4.592 -8.466 1.00 0.54 O ATOM 453 CB LYS A 29 1.961 -2.669 -7.853 1.00 0.54 C ATOM 454 CG LYS A 29 3.141 -2.978 -8.777 1.00 0.65 C ATOM 455 CD LYS A 29 4.465 -2.791 -8.033 1.00 1.08 C ATOM 456 CE LYS A 29 5.705 -2.813 -8.928 1.00 1.24 C ATOM 457 NZ LYS A 29 6.143 -4.197 -9.218 1.00 1.44 N ATOM 0 H LYS A 29 0.591 -0.656 -7.915 1.00 0.39 H new ATOM 0 HA LYS A 29 0.721 -2.975 -9.557 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.147 -1.714 -7.361 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.924 -3.428 -7.072 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.065 -4.001 -9.145 1.00 0.65 H new ATOM 0 HG3 LYS A 29 3.110 -2.323 -9.648 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.436 -1.842 -7.498 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.560 -3.576 -7.283 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.489 -2.296 -9.863 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.515 -2.269 -8.442 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.569 -4.235 -10.166 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.845 -4.494 -8.511 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.323 -4.836 -9.181 1.00 1.44 H new ATOM 471 N ILE A 30 -1.038 -3.086 -6.829 1.00 0.41 N ATOM 472 CA ILE A 30 -2.250 -3.614 -6.285 1.00 0.44 C ATOM 473 C ILE A 30 -3.327 -3.753 -7.305 1.00 0.45 C ATOM 474 O ILE A 30 -4.042 -4.750 -7.393 1.00 0.56 O ATOM 475 CB ILE A 30 -2.645 -2.898 -5.028 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.507 -3.041 -4.003 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.985 -3.371 -4.438 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.723 -2.298 -2.686 1.00 1.32 C ATOM 0 H ILE A 30 -0.661 -2.318 -6.273 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.061 -4.642 -5.975 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.803 -1.850 -5.281 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.366 -4.100 -3.786 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.583 -2.683 -4.457 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.202 -2.807 -3.531 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.780 -3.209 -5.166 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.923 -4.433 -4.199 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.867 -2.461 -2.032 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.831 -1.231 -2.883 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.626 -2.671 -2.202 1.00 1.32 H new ATOM 490 N GLN A 31 -3.551 -2.765 -8.189 1.00 0.41 N ATOM 491 CA GLN A 31 -4.543 -2.734 -9.219 1.00 0.48 C ATOM 492 C GLN A 31 -4.305 -3.758 -10.275 1.00 0.52 C ATOM 493 O GLN A 31 -5.237 -4.480 -10.627 1.00 0.66 O ATOM 494 CB GLN A 31 -4.622 -1.328 -9.837 1.00 0.52 C ATOM 495 CG GLN A 31 -5.714 -1.108 -10.887 1.00 0.70 C ATOM 496 CD GLN A 31 -5.760 0.274 -11.522 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.850 0.829 -11.648 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.669 0.883 -12.061 1.00 1.43 N ATOM 0 H GLN A 31 -2.988 -1.914 -8.181 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.498 -2.979 -8.754 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.772 -0.609 -9.032 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.658 -1.100 -10.293 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.583 -1.846 -11.679 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.681 -1.306 -10.424 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -3.749 0.451 -11.975 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.771 1.772 -12.551 1.00 1.43 H new ATOM 507 N ASP A 32 -3.053 -3.937 -10.734 1.00 0.50 N ATOM 508 CA ASP A 32 -2.622 -5.023 -11.558 1.00 0.60 C ATOM 509 C ASP A 32 -2.979 -6.324 -10.928 1.00 0.65 C ATOM 510 O ASP A 32 -3.524 -7.193 -11.608 1.00 0.81 O ATOM 511 CB ASP A 32 -1.127 -4.904 -11.903 1.00 0.67 C ATOM 512 CG ASP A 32 -0.617 -5.929 -12.904 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.259 -5.969 -13.988 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.467 -6.540 -12.703 1.00 1.55 O ATOM 0 H ASP A 32 -2.299 -3.285 -10.517 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.150 -4.978 -12.510 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.939 -3.906 -12.299 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.549 -4.996 -10.984 1.00 0.67 H new ATOM 519 N LYS A 33 -2.695 -6.610 -9.644 1.00 0.62 N ATOM 520 CA LYS A 33 -2.946 -7.902 -9.084 1.00 0.73 C ATOM 521 C LYS A 33 -4.369 -8.087 -8.685 1.00 0.69 C ATOM 522 O LYS A 33 -5.036 -9.041 -9.085 1.00 0.83 O ATOM 523 CB LYS A 33 -2.146 -8.144 -7.793 1.00 0.85 C ATOM 524 CG LYS A 33 -0.656 -8.261 -8.122 1.00 1.31 C ATOM 525 CD LYS A 33 0.094 -8.945 -6.976 1.00 1.71 C ATOM 526 CE LYS A 33 1.458 -9.495 -7.400 1.00 2.26 C ATOM 527 NZ LYS A 33 1.440 -10.270 -8.662 1.00 2.62 N ATOM 0 H LYS A 33 -2.289 -5.941 -8.990 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.658 -8.591 -9.878 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.310 -7.325 -7.093 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.493 -9.055 -7.304 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.524 -8.831 -9.042 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.238 -7.270 -8.298 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.232 -8.232 -6.163 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.515 -9.760 -6.585 1.00 1.71 H new ATOM 0 HE2 LYS A 33 2.154 -8.663 -7.509 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.843 -10.131 -6.603 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.300 -10.852 -8.724 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.603 -10.886 -8.679 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.405 -9.616 -9.470 1.00 2.62 H new ATOM 541 N GLU A 34 -5.059 -7.282 -7.858 1.00 0.63 N ATOM 542 CA GLU A 34 -6.338 -7.575 -7.287 1.00 0.67 C ATOM 543 C GLU A 34 -7.393 -6.878 -8.075 1.00 0.69 C ATOM 544 O GLU A 34 -8.562 -7.260 -8.038 1.00 0.95 O ATOM 545 CB GLU A 34 -6.414 -7.006 -5.860 1.00 0.73 C ATOM 546 CG GLU A 34 -5.287 -7.501 -4.952 1.00 0.83 C ATOM 547 CD GLU A 34 -5.155 -9.013 -4.834 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.108 -9.660 -4.323 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.162 -9.642 -5.286 1.00 1.48 O ATOM 0 H GLU A 34 -4.702 -6.371 -7.570 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.479 -8.656 -7.287 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.381 -5.918 -5.908 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.373 -7.277 -5.418 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.344 -7.099 -5.322 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.440 -7.088 -3.955 1.00 0.83 H new ATOM 556 N GLY A 35 -7.120 -5.752 -8.757 1.00 0.63 N ATOM 557 CA GLY A 35 -8.126 -5.076 -9.518 1.00 0.68 C ATOM 558 C GLY A 35 -8.830 -3.975 -8.801 1.00 0.76 C ATOM 559 O GLY A 35 -9.909 -3.515 -9.170 1.00 1.12 O ATOM 0 H GLY A 35 -6.202 -5.308 -8.782 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.665 -4.667 -10.417 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.866 -5.807 -9.844 1.00 0.68 H new ATOM 563 N ILE A 36 -8.194 -3.530 -7.703 1.00 0.70 N ATOM 564 CA ILE A 36 -8.837 -2.513 -6.931 1.00 0.76 C ATOM 565 C ILE A 36 -8.501 -1.193 -7.538 1.00 0.71 C ATOM 566 O ILE A 36 -7.292 -0.968 -7.594 1.00 0.73 O ATOM 567 CB ILE A 36 -8.484 -2.627 -5.478 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.680 -4.031 -4.882 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.272 -1.584 -4.667 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.130 -4.292 -3.480 1.00 1.16 C ATOM 0 H ILE A 36 -7.287 -3.851 -7.363 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.920 -2.629 -6.957 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.414 -2.433 -5.412 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.749 -4.243 -4.867 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.222 -4.750 -5.561 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.012 -1.671 -3.612 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.022 -0.584 -5.021 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.341 -1.757 -4.793 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.342 -5.322 -3.192 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.052 -4.128 -3.476 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.603 -3.613 -2.771 1.00 1.16 H new ATOM 582 N PRO A 37 -9.291 -0.261 -7.982 1.00 0.75 N ATOM 583 CA PRO A 37 -8.769 0.936 -8.573 1.00 0.79 C ATOM 584 C PRO A 37 -8.094 1.850 -7.608 1.00 0.75 C ATOM 585 O PRO A 37 -8.566 1.834 -6.472 1.00 0.75 O ATOM 586 CB PRO A 37 -10.048 1.623 -9.047 1.00 0.95 C ATOM 587 CG PRO A 37 -11.068 0.502 -9.303 1.00 1.02 C ATOM 588 CD PRO A 37 -10.732 -0.409 -8.111 1.00 0.85 C ATOM 0 HA PRO A 37 -8.016 0.707 -9.327 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.417 2.320 -8.295 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.867 2.199 -9.954 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.098 0.858 -9.283 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.919 0.009 -10.264 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.252 -0.097 -7.205 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.016 -1.444 -8.301 1.00 0.85 H new ATOM 596 N PRO A 38 -7.048 2.577 -7.866 1.00 0.81 N ATOM 597 CA PRO A 38 -6.251 3.205 -6.852 1.00 0.85 C ATOM 598 C PRO A 38 -6.830 4.232 -5.942 1.00 0.89 C ATOM 599 O PRO A 38 -6.200 4.488 -4.917 1.00 0.99 O ATOM 600 CB PRO A 38 -5.008 3.725 -7.569 1.00 1.01 C ATOM 601 CG PRO A 38 -4.716 2.605 -8.581 1.00 1.25 C ATOM 602 CD PRO A 38 -6.160 2.251 -8.971 1.00 0.98 C ATOM 0 HA PRO A 38 -6.080 2.426 -6.109 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.193 4.679 -8.062 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.176 3.878 -6.881 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.123 2.948 -9.429 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.182 1.765 -8.137 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.454 2.803 -9.864 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.235 1.191 -9.212 1.00 0.98 H new ATOM 610 N ASP A 39 -7.955 4.789 -6.428 1.00 0.96 N ATOM 611 CA ASP A 39 -8.850 5.706 -5.795 1.00 1.11 C ATOM 612 C ASP A 39 -9.565 5.078 -4.648 1.00 1.00 C ATOM 613 O ASP A 39 -9.868 5.774 -3.679 1.00 1.14 O ATOM 614 CB ASP A 39 -9.835 6.248 -6.845 1.00 1.39 C ATOM 615 CG ASP A 39 -9.234 6.862 -8.101 1.00 1.73 C ATOM 616 OD1 ASP A 39 -8.013 7.169 -8.107 1.00 2.25 O ATOM 617 OD2 ASP A 39 -10.035 6.945 -9.070 1.00 2.23 O ATOM 0 H ASP A 39 -8.269 4.568 -7.373 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.275 6.534 -5.380 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.492 5.432 -7.147 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -10.461 7.000 -6.366 1.00 1.39 H new ATOM 622 N GLN A 40 -9.772 3.750 -4.687 1.00 0.87 N ATOM 623 CA GLN A 40 -10.514 3.074 -3.669 1.00 0.84 C ATOM 624 C GLN A 40 -9.625 2.716 -2.527 1.00 0.67 C ATOM 625 O GLN A 40 -10.151 2.687 -1.415 1.00 0.80 O ATOM 626 CB GLN A 40 -11.114 1.836 -4.355 1.00 0.95 C ATOM 627 CG GLN A 40 -12.116 1.019 -3.535 1.00 1.32 C ATOM 628 CD GLN A 40 -12.754 -0.164 -4.249 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.782 -1.296 -3.768 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.207 -0.002 -5.521 1.00 2.02 N ATOM 0 H GLN A 40 -9.423 3.142 -5.428 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.301 3.696 -3.243 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.607 2.159 -5.272 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.296 1.178 -4.648 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.610 0.650 -2.643 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.910 1.686 -3.198 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.198 0.923 -5.952 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -13.555 -0.805 -6.044 1.00 2.02 H new ATOM 639 N GLN A 41 -8.320 2.592 -2.827 1.00 0.56 N ATOM 640 CA GLN A 41 -7.336 2.044 -1.946 1.00 0.51 C ATOM 641 C GLN A 41 -6.912 3.048 -0.930 1.00 0.49 C ATOM 642 O GLN A 41 -6.573 4.186 -1.251 1.00 0.65 O ATOM 643 CB GLN A 41 -6.025 1.477 -2.517 1.00 0.67 C ATOM 644 CG GLN A 41 -6.261 0.297 -3.461 1.00 0.69 C ATOM 645 CD GLN A 41 -4.972 0.045 -4.230 1.00 0.56 C ATOM 646 OE1 GLN A 41 -3.914 0.003 -3.604 1.00 0.66 O ATOM 647 NE2 GLN A 41 -4.988 -0.238 -5.560 1.00 0.61 N ATOM 0 H GLN A 41 -7.934 2.887 -3.724 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.894 1.188 -1.566 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.494 2.265 -3.051 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.382 1.159 -1.696 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.548 -0.591 -2.897 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.078 0.516 -4.148 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -5.866 -0.203 -6.078 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.122 -0.485 -6.039 1.00 0.61 H new ATOM 656 N ARG A 42 -6.917 2.675 0.362 1.00 0.47 N ATOM 657 CA ARG A 42 -6.306 3.498 1.359 1.00 0.55 C ATOM 658 C ARG A 42 -5.165 2.699 1.889 1.00 0.46 C ATOM 659 O ARG A 42 -5.366 1.547 2.272 1.00 0.52 O ATOM 660 CB ARG A 42 -7.281 3.900 2.479 1.00 0.73 C ATOM 661 CG ARG A 42 -8.531 4.628 1.980 1.00 1.04 C ATOM 662 CD ARG A 42 -9.400 5.058 3.163 1.00 1.28 C ATOM 663 NE ARG A 42 -10.244 6.114 2.536 1.00 1.69 N ATOM 664 CZ ARG A 42 -11.359 6.599 3.157 1.00 2.19 C ATOM 665 NH1 ARG A 42 -11.850 6.135 4.344 1.00 2.34 N ATOM 666 NH2 ARG A 42 -11.977 7.659 2.559 1.00 2.78 N ATOM 0 H ARG A 42 -7.338 1.815 0.713 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.977 4.444 0.929 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.586 3.005 3.021 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.759 4.540 3.190 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -8.243 5.501 1.395 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -9.101 3.975 1.319 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.996 4.234 3.556 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.806 5.444 3.991 1.00 1.28 H new ATOM 0 HE ARG A 42 -9.983 6.483 1.622 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -11.376 5.373 4.829 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -12.691 6.550 4.745 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -11.601 8.047 1.694 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -12.815 8.064 2.978 1.00 2.78 H new ATOM 680 N LEU A 43 -3.920 3.195 1.997 1.00 0.46 N ATOM 681 CA LEU A 43 -2.764 2.518 2.496 1.00 0.42 C ATOM 682 C LEU A 43 -2.283 3.140 3.763 1.00 0.43 C ATOM 683 O LEU A 43 -2.123 4.357 3.827 1.00 0.55 O ATOM 684 CB LEU A 43 -1.521 2.406 1.597 1.00 0.55 C ATOM 685 CG LEU A 43 -1.754 1.686 0.259 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.564 1.754 -0.713 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.347 0.270 0.356 1.00 1.12 C ATOM 0 H LEU A 43 -3.706 4.150 1.711 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.162 1.508 2.600 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.146 3.409 1.393 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.740 1.879 2.145 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.548 2.286 -0.185 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.813 1.221 -1.631 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.344 2.796 -0.946 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.309 1.293 -0.252 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.469 -0.143 -0.645 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.676 -0.367 0.932 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.317 0.315 0.851 1.00 1.12 H new ATOM 699 N ILE A 44 -2.117 2.315 4.812 1.00 0.42 N ATOM 700 CA ILE A 44 -1.757 2.648 6.156 1.00 0.46 C ATOM 701 C ILE A 44 -0.460 2.023 6.538 1.00 0.42 C ATOM 702 O ILE A 44 -0.185 0.823 6.528 1.00 0.53 O ATOM 703 CB ILE A 44 -2.845 2.296 7.126 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.135 3.109 6.916 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.287 2.459 8.550 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.342 2.895 7.828 1.00 1.27 C ATOM 0 H ILE A 44 -2.250 1.309 4.705 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.627 3.729 6.200 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.143 1.261 6.956 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.865 4.163 6.981 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.467 2.927 5.894 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.061 2.208 9.275 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.434 1.794 8.685 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.970 3.491 8.700 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.151 3.558 7.522 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.674 1.859 7.755 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.063 3.115 8.859 1.00 1.27 H new ATOM 718 N PHE A 45 0.508 2.845 6.979 1.00 0.42 N ATOM 719 CA PHE A 45 1.754 2.419 7.537 1.00 0.46 C ATOM 720 C PHE A 45 2.045 3.230 8.753 1.00 0.68 C ATOM 721 O PHE A 45 1.782 4.430 8.718 1.00 1.50 O ATOM 722 CB PHE A 45 2.875 2.313 6.490 1.00 0.56 C ATOM 723 CG PHE A 45 4.159 1.912 7.132 1.00 0.64 C ATOM 724 CD1 PHE A 45 5.047 2.795 7.701 1.00 1.19 C ATOM 725 CD2 PHE A 45 4.487 0.579 7.073 1.00 1.08 C ATOM 726 CE1 PHE A 45 6.234 2.308 8.194 1.00 1.33 C ATOM 727 CE2 PHE A 45 5.719 0.138 7.494 1.00 1.20 C ATOM 728 CZ PHE A 45 6.629 0.997 8.062 1.00 1.02 C ATOM 0 H PHE A 45 0.417 3.860 6.945 1.00 0.42 H new ATOM 0 HA PHE A 45 1.683 1.386 7.878 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.600 1.583 5.728 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.999 3.271 5.984 1.00 0.56 H new ATOM 0 HD1 PHE A 45 4.816 3.849 7.759 1.00 1.19 H new ATOM 0 HD2 PHE A 45 3.768 -0.131 6.691 1.00 1.08 H new ATOM 0 HE1 PHE A 45 6.891 2.991 8.712 1.00 1.33 H new ATOM 0 HE2 PHE A 45 5.977 -0.904 7.376 1.00 1.20 H new ATOM 0 HZ PHE A 45 7.602 0.661 8.387 1.00 1.02 H new ATOM 738 N ALA A 46 2.564 2.721 9.885 1.00 0.81 N ATOM 739 CA ALA A 46 2.993 3.438 11.046 1.00 0.96 C ATOM 740 C ALA A 46 1.954 4.275 11.708 1.00 0.97 C ATOM 741 O ALA A 46 2.324 5.139 12.502 1.00 1.21 O ATOM 742 CB ALA A 46 4.382 4.032 10.755 1.00 1.20 C ATOM 0 H ALA A 46 2.694 1.715 9.995 1.00 0.81 H new ATOM 0 HA ALA A 46 3.136 2.761 11.888 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.731 4.585 11.627 1.00 1.20 H new ATOM 0 HB2 ALA A 46 5.082 3.227 10.531 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.318 4.706 9.900 1.00 1.20 H new ATOM 748 N GLY A 47 0.660 3.943 11.551 1.00 0.99 N ATOM 749 CA GLY A 47 -0.369 4.757 12.118 1.00 1.10 C ATOM 750 C GLY A 47 -0.763 5.978 11.360 1.00 1.03 C ATOM 751 O GLY A 47 -1.681 6.694 11.754 1.00 1.30 O ATOM 0 H GLY A 47 0.330 3.124 11.040 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.257 4.138 12.248 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.047 5.065 13.113 1.00 1.10 H new ATOM 755 N LYS A 48 -0.161 6.183 10.174 1.00 0.98 N ATOM 756 CA LYS A 48 -0.415 7.238 9.242 1.00 1.05 C ATOM 757 C LYS A 48 -1.014 6.820 7.944 1.00 0.84 C ATOM 758 O LYS A 48 -0.966 5.657 7.548 1.00 0.81 O ATOM 759 CB LYS A 48 0.895 8.004 8.989 1.00 1.42 C ATOM 760 CG LYS A 48 1.395 8.682 10.265 1.00 1.61 C ATOM 761 CD LYS A 48 2.289 9.858 9.864 1.00 1.87 C ATOM 762 CE LYS A 48 2.742 10.673 11.076 1.00 2.22 C ATOM 763 NZ LYS A 48 3.444 11.937 10.759 1.00 2.55 N ATOM 0 H LYS A 48 0.568 5.553 9.840 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.174 7.868 9.707 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.655 7.317 8.618 1.00 1.42 H new ATOM 0 HB3 LYS A 48 0.737 8.754 8.214 1.00 1.42 H new ATOM 0 HG2 LYS A 48 0.554 9.031 10.864 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.952 7.974 10.879 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.163 9.484 9.332 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.748 10.505 9.173 1.00 1.87 H new ATOM 0 HE2 LYS A 48 1.868 10.904 11.685 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.400 10.053 11.685 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 3.711 12.417 11.642 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.300 11.729 10.206 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 2.815 12.554 10.206 1.00 2.55 H new ATOM 777 N GLN A 49 -1.700 7.718 7.213 1.00 0.84 N ATOM 778 CA GLN A 49 -2.152 7.373 5.901 1.00 0.80 C ATOM 779 C GLN A 49 -1.193 7.894 4.887 1.00 0.72 C ATOM 780 O GLN A 49 -0.634 8.981 5.034 1.00 0.83 O ATOM 781 CB GLN A 49 -3.492 8.057 5.584 1.00 1.03 C ATOM 782 CG GLN A 49 -4.662 7.449 6.359 1.00 1.67 C ATOM 783 CD GLN A 49 -5.880 8.361 6.303 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.841 8.469 5.542 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.680 9.320 7.246 1.00 2.48 N ATOM 0 H GLN A 49 -1.937 8.661 7.521 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.245 6.287 5.869 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.418 9.119 5.819 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.691 7.981 4.515 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.913 6.474 5.942 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.371 7.286 7.397 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -4.889 9.249 7.886 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.321 10.111 7.313 1.00 2.48 H new ATOM 794 N LEU A 50 -0.865 7.156 3.811 1.00 0.69 N ATOM 795 CA LEU A 50 0.187 7.494 2.903 1.00 0.66 C ATOM 796 C LEU A 50 -0.351 8.090 1.648 1.00 0.72 C ATOM 797 O LEU A 50 -1.240 7.514 1.023 1.00 0.90 O ATOM 798 CB LEU A 50 0.939 6.183 2.616 1.00 0.65 C ATOM 799 CG LEU A 50 1.178 5.160 3.738 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.777 3.918 3.056 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.053 5.834 4.809 1.00 0.74 C ATOM 0 H LEU A 50 -1.350 6.293 3.565 1.00 0.69 H new ATOM 0 HA LEU A 50 0.850 8.245 3.333 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.398 5.669 1.822 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.915 6.453 2.214 1.00 0.65 H new ATOM 0 HG LEU A 50 0.285 4.830 4.269 1.00 0.64 H new ATOM 0 HD11 LEU A 50 1.971 3.150 3.805 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.074 3.535 2.316 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.711 4.188 2.563 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.241 5.131 5.621 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.001 6.138 4.366 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.538 6.711 5.200 1.00 0.74 H new ATOM 813 N GLU A 51 0.084 9.334 1.377 1.00 0.70 N ATOM 814 CA GLU A 51 -0.226 10.056 0.182 1.00 0.76 C ATOM 815 C GLU A 51 0.366 9.500 -1.066 1.00 0.77 C ATOM 816 O GLU A 51 1.527 9.099 -1.134 1.00 1.23 O ATOM 817 CB GLU A 51 0.234 11.515 0.349 1.00 0.88 C ATOM 818 CG GLU A 51 -0.519 12.413 1.333 1.00 1.35 C ATOM 819 CD GLU A 51 0.267 13.714 1.407 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.946 14.085 0.413 1.00 1.89 O ATOM 821 OE2 GLU A 51 0.347 14.401 2.461 1.00 1.94 O ATOM 0 H GLU A 51 0.678 9.859 2.019 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.306 9.973 0.057 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.281 11.499 0.650 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.191 11.990 -0.631 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.539 12.593 0.993 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.588 11.943 2.314 1.00 1.35 H new ATOM 828 N ASP A 52 -0.405 9.701 -2.150 1.00 0.66 N ATOM 829 CA ASP A 52 -0.113 9.162 -3.442 1.00 0.65 C ATOM 830 C ASP A 52 1.093 9.604 -4.197 1.00 0.60 C ATOM 831 O ASP A 52 1.857 8.800 -4.729 1.00 0.62 O ATOM 832 CB ASP A 52 -1.222 9.350 -4.490 1.00 0.81 C ATOM 833 CG ASP A 52 -2.599 9.134 -3.877 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.065 7.976 -3.706 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.252 10.148 -3.514 1.00 1.56 O ATOM 0 H ASP A 52 -1.260 10.257 -2.126 1.00 0.66 H new ATOM 0 HA ASP A 52 0.035 8.145 -3.078 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.162 10.353 -4.912 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.073 8.650 -5.312 1.00 0.81 H new ATOM 840 N GLY A 53 1.347 10.921 -4.288 1.00 0.68 N ATOM 841 CA GLY A 53 2.523 11.497 -4.863 1.00 0.73 C ATOM 842 C GLY A 53 3.747 11.616 -4.023 1.00 0.72 C ATOM 843 O GLY A 53 4.621 12.360 -4.467 1.00 0.97 O ATOM 0 H GLY A 53 0.694 11.624 -3.940 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.782 10.909 -5.743 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.264 12.496 -5.213 1.00 0.73 H new ATOM 847 N ARG A 54 3.904 10.901 -2.896 1.00 0.64 N ATOM 848 CA ARG A 54 5.098 10.814 -2.113 1.00 0.63 C ATOM 849 C ARG A 54 5.804 9.524 -2.358 1.00 0.59 C ATOM 850 O ARG A 54 5.166 8.597 -2.853 1.00 0.62 O ATOM 851 CB ARG A 54 4.783 10.867 -0.609 1.00 0.69 C ATOM 852 CG ARG A 54 3.922 12.053 -0.167 1.00 0.82 C ATOM 853 CD ARG A 54 4.697 13.372 -0.121 1.00 1.18 C ATOM 854 NE ARG A 54 3.797 14.357 0.542 1.00 1.50 N ATOM 855 CZ ARG A 54 4.160 15.470 1.244 1.00 2.00 C ATOM 856 NH1 ARG A 54 5.365 16.096 1.103 1.00 2.48 N ATOM 857 NH2 ARG A 54 3.273 15.953 2.160 1.00 2.49 N ATOM 0 H ARG A 54 3.144 10.345 -2.505 1.00 0.64 H new ATOM 0 HA ARG A 54 5.720 11.660 -2.406 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.275 9.945 -0.327 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.723 10.895 -0.058 1.00 0.69 H new ATOM 0 HG2 ARG A 54 3.079 12.157 -0.850 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.509 11.847 0.820 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.627 13.258 0.435 1.00 1.18 H new ATOM 0 HD3 ARG A 54 4.964 13.702 -1.125 1.00 1.18 H new ATOM 0 HE ARG A 54 2.796 14.179 0.462 1.00 1.50 H new ATOM 0 HH11 ARG A 54 6.053 15.734 0.443 1.00 2.48 H new ATOM 0 HH12 ARG A 54 5.577 16.925 1.658 1.00 2.48 H new ATOM 0 HH21 ARG A 54 2.378 15.485 2.299 1.00 2.49 H new ATOM 0 HH22 ARG A 54 3.505 16.783 2.706 1.00 2.49 H new ATOM 871 N THR A 55 7.123 9.411 -2.119 1.00 0.63 N ATOM 872 CA THR A 55 7.798 8.152 -2.199 1.00 0.61 C ATOM 873 C THR A 55 7.810 7.362 -0.935 1.00 0.59 C ATOM 874 O THR A 55 7.304 7.757 0.113 1.00 0.64 O ATOM 875 CB THR A 55 9.183 8.160 -2.775 1.00 0.68 C ATOM 876 OG1 THR A 55 10.068 8.837 -1.896 1.00 0.75 O ATOM 877 CG2 THR A 55 9.218 8.756 -4.191 1.00 0.76 C ATOM 0 H THR A 55 7.725 10.196 -1.869 1.00 0.63 H new ATOM 0 HA THR A 55 7.155 7.655 -2.926 1.00 0.61 H new ATOM 0 HB THR A 55 9.516 7.127 -2.873 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.587 9.558 -1.439 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.241 8.741 -4.567 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.581 8.166 -4.850 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.857 9.784 -4.162 1.00 0.76 H new ATOM 885 N LEU A 56 8.228 6.084 -0.943 1.00 0.58 N ATOM 886 CA LEU A 56 8.458 5.303 0.233 1.00 0.59 C ATOM 887 C LEU A 56 9.649 5.803 0.976 1.00 0.64 C ATOM 888 O LEU A 56 9.733 5.650 2.194 1.00 0.70 O ATOM 889 CB LEU A 56 8.914 3.931 -0.289 1.00 0.60 C ATOM 890 CG LEU A 56 7.952 3.104 -1.159 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.520 1.726 -1.541 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.637 2.965 -0.375 1.00 1.03 C ATOM 0 H LEU A 56 8.414 5.573 -1.806 1.00 0.58 H new ATOM 0 HA LEU A 56 7.569 5.313 0.864 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.827 4.085 -0.864 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.181 3.323 0.575 1.00 0.60 H new ATOM 0 HG LEU A 56 7.793 3.618 -2.107 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.795 1.191 -2.154 1.00 1.05 H new ATOM 0 HD12 LEU A 56 9.445 1.857 -2.103 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.723 1.153 -0.636 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.925 2.383 -0.960 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.829 2.459 0.571 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.223 3.954 -0.180 1.00 1.03 H new ATOM 904 N SER A 57 10.604 6.494 0.329 1.00 0.68 N ATOM 905 CA SER A 57 11.722 7.183 0.894 1.00 0.75 C ATOM 906 C SER A 57 11.387 8.358 1.746 1.00 0.76 C ATOM 907 O SER A 57 12.025 8.513 2.786 1.00 0.84 O ATOM 908 CB SER A 57 12.697 7.684 -0.185 1.00 0.84 C ATOM 909 OG SER A 57 13.989 7.926 0.351 1.00 1.19 O ATOM 0 H SER A 57 10.590 6.577 -0.688 1.00 0.68 H new ATOM 0 HA SER A 57 12.172 6.419 1.528 1.00 0.75 H new ATOM 0 HB2 SER A 57 12.766 6.946 -0.985 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.309 8.601 -0.630 1.00 0.84 H new ATOM 0 HG SER A 57 14.584 8.242 -0.360 1.00 1.19 H new ATOM 915 N ASP A 58 10.351 9.154 1.424 1.00 0.75 N ATOM 916 CA ASP A 58 9.850 10.233 2.217 1.00 0.78 C ATOM 917 C ASP A 58 9.257 9.804 3.515 1.00 0.77 C ATOM 918 O ASP A 58 9.546 10.370 4.568 1.00 0.86 O ATOM 919 CB ASP A 58 8.721 10.856 1.378 1.00 0.83 C ATOM 920 CG ASP A 58 9.216 11.525 0.103 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.928 12.558 0.213 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.925 11.047 -1.025 1.00 1.86 O ATOM 0 H ASP A 58 9.831 9.035 0.554 1.00 0.75 H new ATOM 0 HA ASP A 58 10.674 10.905 2.458 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.001 10.080 1.117 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.191 11.591 1.984 1.00 0.83 H new ATOM 927 N TYR A 59 8.539 8.667 3.517 1.00 0.72 N ATOM 928 CA TYR A 59 7.985 8.066 4.689 1.00 0.73 C ATOM 929 C TYR A 59 8.973 7.297 5.498 1.00 0.76 C ATOM 930 O TYR A 59 8.665 7.120 6.675 1.00 0.89 O ATOM 931 CB TYR A 59 6.755 7.187 4.404 1.00 0.73 C ATOM 932 CG TYR A 59 5.555 7.964 3.982 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.873 8.674 4.940 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.069 7.951 2.695 1.00 0.67 C ATOM 935 CE1 TYR A 59 3.808 9.478 4.607 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.022 8.757 2.314 1.00 0.70 C ATOM 937 CZ TYR A 59 3.402 9.497 3.293 1.00 0.74 C ATOM 938 OH TYR A 59 2.351 10.351 2.896 1.00 0.86 O ATOM 0 H TYR A 59 8.336 8.144 2.665 1.00 0.72 H new ATOM 0 HA TYR A 59 7.663 8.921 5.283 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.005 6.468 3.624 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.512 6.615 5.299 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.179 8.600 5.973 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.520 7.293 1.967 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.306 10.076 5.354 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.699 8.807 1.285 1.00 0.70 H new ATOM 0 HH TYR A 59 2.695 11.261 2.779 1.00 0.86 H new ATOM 948 N ASN A 60 10.064 6.789 4.899 1.00 0.74 N ATOM 949 CA ASN A 60 11.007 5.890 5.488 1.00 0.79 C ATOM 950 C ASN A 60 10.387 4.547 5.662 1.00 0.75 C ATOM 951 O ASN A 60 10.242 4.066 6.786 1.00 0.86 O ATOM 952 CB ASN A 60 11.763 6.392 6.730 1.00 0.95 C ATOM 953 CG ASN A 60 13.083 7.050 6.355 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.131 6.563 6.776 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.063 8.144 5.547 1.00 1.83 N ATOM 0 H ASN A 60 10.303 7.023 3.936 1.00 0.74 H new ATOM 0 HA ASN A 60 11.825 5.815 4.771 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.141 7.105 7.271 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.951 5.557 7.404 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.938 8.590 5.270 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.173 8.519 5.218 1.00 1.83 H new ATOM 962 N ILE A 61 9.913 3.916 4.573 1.00 0.67 N ATOM 963 CA ILE A 61 9.421 2.575 4.648 1.00 0.65 C ATOM 964 C ILE A 61 10.484 1.738 4.023 1.00 0.66 C ATOM 965 O ILE A 61 10.842 1.903 2.858 1.00 0.75 O ATOM 966 CB ILE A 61 8.136 2.577 3.874 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.920 3.125 4.641 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.896 1.152 3.346 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.917 3.772 3.687 1.00 0.82 C ATOM 0 H ILE A 61 9.870 4.333 3.643 1.00 0.67 H new ATOM 0 HA ILE A 61 9.218 2.193 5.648 1.00 0.65 H new ATOM 0 HB ILE A 61 8.246 3.280 3.048 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.437 2.316 5.189 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.250 3.857 5.378 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.966 1.126 2.778 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.724 0.859 2.700 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.828 0.460 4.185 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.067 4.151 4.255 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.397 4.596 3.158 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.570 3.031 2.966 1.00 0.82 H new ATOM 981 N GLN A 62 11.089 0.828 4.808 1.00 0.67 N ATOM 982 CA GLN A 62 12.265 0.099 4.450 1.00 0.70 C ATOM 983 C GLN A 62 11.930 -1.115 3.654 1.00 0.62 C ATOM 984 O GLN A 62 10.789 -1.480 3.376 1.00 0.64 O ATOM 985 CB GLN A 62 13.127 -0.144 5.700 1.00 0.85 C ATOM 986 CG GLN A 62 13.232 1.133 6.537 1.00 1.27 C ATOM 987 CD GLN A 62 13.988 2.282 5.884 1.00 1.57 C ATOM 988 OE1 GLN A 62 13.379 3.270 5.478 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.345 2.277 5.796 1.00 2.16 N ATOM 0 H GLN A 62 10.741 0.590 5.737 1.00 0.67 H new ATOM 0 HA GLN A 62 12.886 0.689 3.776 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.691 -0.944 6.299 1.00 0.85 H new ATOM 0 HB3 GLN A 62 14.123 -0.474 5.404 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.225 1.473 6.777 1.00 1.27 H new ATOM 0 HG3 GLN A 62 13.720 0.889 7.481 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.874 1.470 6.126 1.00 2.16 H new ATOM 0 HE22 GLN A 62 15.833 3.080 5.400 1.00 2.16 H new ATOM 998 N LYS A 63 12.965 -1.920 3.357 1.00 0.64 N ATOM 999 CA LYS A 63 13.083 -3.237 2.811 1.00 0.62 C ATOM 1000 C LYS A 63 11.904 -4.143 2.897 1.00 0.59 C ATOM 1001 O LYS A 63 11.210 -4.146 1.881 1.00 0.66 O ATOM 1002 CB LYS A 63 14.317 -3.998 3.323 1.00 0.74 C ATOM 1003 CG LYS A 63 14.641 -5.294 2.577 1.00 0.89 C ATOM 1004 CD LYS A 63 16.065 -5.854 2.611 1.00 1.11 C ATOM 1005 CE LYS A 63 16.169 -7.046 1.658 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.436 -7.758 1.935 1.00 2.12 N ATOM 0 H LYS A 63 13.903 -1.564 3.541 1.00 0.64 H new ATOM 0 HA LYS A 63 13.181 -2.987 1.755 1.00 0.62 H new ATOM 0 HB2 LYS A 63 15.182 -3.337 3.263 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.168 -4.232 4.377 1.00 0.74 H new ATOM 0 HG2 LYS A 63 13.978 -6.067 2.965 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.376 -5.142 1.531 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.778 -5.081 2.323 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.322 -6.162 3.625 1.00 1.11 H new ATOM 0 HE2 LYS A 63 15.320 -7.716 1.795 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.144 -6.707 0.622 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.523 -8.573 1.295 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 18.237 -7.112 1.785 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.439 -8.090 2.921 1.00 2.12 H new ATOM 1020 N GLU A 64 11.679 -4.934 3.961 1.00 0.57 N ATOM 1021 CA GLU A 64 10.581 -5.834 4.135 1.00 0.58 C ATOM 1022 C GLU A 64 9.495 -5.379 5.048 1.00 0.56 C ATOM 1023 O GLU A 64 9.293 -5.867 6.159 1.00 0.70 O ATOM 1024 CB GLU A 64 11.153 -7.226 4.454 1.00 0.72 C ATOM 1025 CG GLU A 64 10.095 -8.331 4.502 1.00 0.96 C ATOM 1026 CD GLU A 64 10.589 -9.701 4.945 1.00 1.18 C ATOM 1027 OE1 GLU A 64 10.919 -10.522 4.047 1.00 1.71 O ATOM 1028 OE2 GLU A 64 10.467 -10.052 6.149 1.00 1.69 O ATOM 0 H GLU A 64 12.313 -4.944 4.760 1.00 0.57 H new ATOM 0 HA GLU A 64 10.029 -5.874 3.196 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.900 -7.483 3.703 1.00 0.72 H new ATOM 0 HB3 GLU A 64 11.667 -7.186 5.414 1.00 0.72 H new ATOM 0 HG2 GLU A 64 9.299 -8.017 5.177 1.00 0.96 H new ATOM 0 HG3 GLU A 64 9.653 -8.428 3.511 1.00 0.96 H new ATOM 1035 N SER A 65 8.760 -4.353 4.583 1.00 0.51 N ATOM 1036 CA SER A 65 7.674 -3.775 5.311 1.00 0.51 C ATOM 1037 C SER A 65 6.362 -4.401 4.983 1.00 0.43 C ATOM 1038 O SER A 65 6.164 -4.839 3.851 1.00 0.50 O ATOM 1039 CB SER A 65 7.561 -2.263 5.053 1.00 0.65 C ATOM 1040 OG SER A 65 8.748 -1.500 5.204 1.00 1.04 O ATOM 0 H SER A 65 8.925 -3.914 3.677 1.00 0.51 H new ATOM 0 HA SER A 65 7.901 -3.961 6.361 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.190 -2.118 4.038 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.808 -1.858 5.729 1.00 0.65 H new ATOM 0 HG SER A 65 9.333 -1.650 4.432 1.00 1.04 H new ATOM 1046 N THR A 66 5.438 -4.360 5.959 1.00 0.45 N ATOM 1047 CA THR A 66 4.080 -4.787 5.825 1.00 0.45 C ATOM 1048 C THR A 66 3.167 -3.615 5.943 1.00 0.43 C ATOM 1049 O THR A 66 3.081 -2.998 7.003 1.00 0.58 O ATOM 1050 CB THR A 66 3.699 -5.710 6.944 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.321 -6.968 6.720 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.207 -6.047 7.101 1.00 0.78 C ATOM 0 H THR A 66 5.651 -4.009 6.893 1.00 0.45 H new ATOM 0 HA THR A 66 3.993 -5.281 4.858 1.00 0.45 H new ATOM 0 HB THR A 66 4.009 -5.166 7.836 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.084 -7.584 7.444 1.00 0.79 H new ATOM 0 HG21 THR A 66 2.073 -6.722 7.946 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.643 -5.131 7.276 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.845 -6.528 6.192 1.00 0.78 H new ATOM 1060 N LEU A 67 2.427 -3.270 4.873 1.00 0.38 N ATOM 1061 CA LEU A 67 1.505 -2.180 4.791 1.00 0.38 C ATOM 1062 C LEU A 67 0.112 -2.645 5.038 1.00 0.37 C ATOM 1063 O LEU A 67 -0.131 -3.846 4.928 1.00 0.50 O ATOM 1064 CB LEU A 67 1.621 -1.465 3.434 1.00 0.46 C ATOM 1065 CG LEU A 67 3.023 -1.139 2.894 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.959 -0.180 1.693 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.920 -0.441 3.931 1.00 1.31 C ATOM 0 H LEU A 67 2.479 -3.794 4.000 1.00 0.38 H new ATOM 0 HA LEU A 67 1.759 -1.460 5.569 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.114 -2.081 2.691 1.00 0.46 H new ATOM 0 HB3 LEU A 67 1.067 -0.529 3.504 1.00 0.46 H new ATOM 0 HG LEU A 67 3.438 -2.109 2.620 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.969 0.027 1.339 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.380 -0.639 0.891 1.00 1.40 H new ATOM 0 HD13 LEU A 67 2.483 0.752 1.997 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.896 -0.237 3.490 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.458 0.497 4.239 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.043 -1.088 4.800 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.805 -1.761 5.468 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.125 -2.204 5.797 1.00 0.37 C ATOM 1081 C HIS A 68 -2.915 -1.585 4.696 1.00 0.35 C ATOM 1082 O HIS A 68 -2.769 -0.389 4.452 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.492 -1.609 7.168 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.479 -2.124 8.145 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.371 -3.407 8.644 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -0.384 -1.467 8.612 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.248 -3.414 9.410 1.00 1.41 C ATOM 1088 NE2 HIS A 68 0.367 -2.247 9.467 1.00 1.51 N ATOM 0 H HIS A 68 -0.640 -0.761 5.586 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.274 -3.281 5.873 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.478 -0.520 7.134 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.499 -1.906 7.462 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -0.131 -0.452 8.344 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.109 -4.294 9.925 1.00 1.41 H new ATOM 0 HE2 HIS A 68 1.192 -1.987 10.008 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.743 -2.417 4.040 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.589 -1.963 2.980 1.00 0.38 C ATOM 1098 C LEU A 69 -5.974 -1.825 3.509 1.00 0.41 C ATOM 1099 O LEU A 69 -6.575 -2.811 3.934 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.710 -3.043 1.891 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.634 -2.761 0.694 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.400 -1.435 -0.050 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.671 -3.939 -0.293 1.00 1.14 C ATOM 0 H LEU A 69 -3.827 -3.412 4.246 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.171 -1.035 2.591 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.711 -3.239 1.503 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.052 -3.961 2.368 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.612 -2.643 1.160 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.110 -1.349 -0.872 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.540 -0.602 0.639 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.384 -1.413 -0.444 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.335 -3.698 -1.123 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.667 -4.126 -0.674 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.037 -4.830 0.217 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.480 -0.580 3.565 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.848 -0.347 3.912 1.00 0.56 C ATOM 1117 C VAL A 70 -8.557 0.263 2.753 1.00 0.55 C ATOM 1118 O VAL A 70 -8.028 0.920 1.857 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.793 0.472 5.167 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.149 0.804 5.813 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.948 -0.284 6.207 1.00 0.97 C ATOM 0 H VAL A 70 -5.943 0.265 3.370 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.432 -1.243 4.120 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.364 1.428 4.866 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.988 1.399 6.712 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.759 1.369 5.108 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.662 -0.121 6.077 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.897 0.298 7.127 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.406 -1.251 6.414 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.941 -0.435 5.817 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.865 -0.004 2.587 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.593 0.510 1.469 1.00 0.84 C ATOM 1133 C LEU A 71 -11.615 1.512 1.882 1.00 0.85 C ATOM 1134 O LEU A 71 -12.132 1.434 2.996 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.388 -0.623 0.796 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.542 -1.714 0.118 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.486 -2.774 -0.473 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.531 -1.126 -0.880 1.00 2.78 C ATOM 0 H LEU A 71 -10.418 -0.575 3.226 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.854 0.961 0.806 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.022 -1.094 1.547 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.050 -0.185 0.049 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.913 -2.214 0.854 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.899 -3.554 -0.957 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.085 -3.213 0.325 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.144 -2.307 -1.206 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.956 -1.933 -1.334 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.064 -0.578 -1.657 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.855 -0.449 -0.357 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.942 2.487 1.016 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.907 3.515 1.256 1.00 1.10 C ATOM 1152 C ARG A 72 -14.229 2.867 1.033 1.00 1.35 C ATOM 1153 O ARG A 72 -14.302 1.825 0.383 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.701 4.766 0.384 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.047 4.705 -1.105 1.00 1.65 C ATOM 1156 CD ARG A 72 -12.751 6.019 -1.830 1.00 1.99 C ATOM 1157 NE ARG A 72 -13.854 6.966 -1.502 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.597 8.263 -1.163 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -12.532 9.034 -1.534 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.601 8.941 -0.533 1.00 3.75 N ATOM 0 H ARG A 72 -11.508 2.562 0.096 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.816 3.906 2.269 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -13.288 5.572 0.824 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.653 5.053 0.465 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.481 3.900 -1.573 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -14.103 4.461 -1.220 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -11.790 6.424 -1.513 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -12.690 5.858 -2.906 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.820 6.639 -1.531 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -11.808 8.646 -2.138 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.461 9.997 -1.207 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -15.487 8.475 -0.339 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -14.465 9.913 -0.256 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.351 3.437 1.505 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.571 2.816 1.093 1.00 1.93 C ATOM 1176 C LEU A 73 -17.047 3.122 -0.285 1.00 2.13 C ATOM 1177 O LEU A 73 -17.639 4.167 -0.548 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.653 3.411 2.010 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.406 3.082 3.492 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.655 3.585 4.236 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -17.214 1.596 3.834 1.00 3.14 C ATOM 0 H LEU A 73 -15.420 4.251 2.115 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.393 1.741 1.136 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.682 4.493 1.880 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.629 3.028 1.713 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.466 3.554 3.777 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.549 3.383 5.302 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.765 4.658 4.079 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.537 3.070 3.855 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -17.048 1.488 4.906 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -18.106 1.038 3.547 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.352 1.206 3.292 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.893 2.180 -1.232 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.438 2.337 -2.545 1.00 2.55 C ATOM 1195 C ARG A 74 -18.854 1.883 -2.628 1.00 2.58 C ATOM 1196 O ARG A 74 -19.767 2.588 -3.055 1.00 3.08 O ATOM 1197 CB ARG A 74 -16.582 1.544 -3.547 1.00 3.29 C ATOM 1198 CG ARG A 74 -16.975 1.796 -5.005 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.632 3.159 -5.607 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.177 3.117 -6.993 1.00 5.36 N ATOM 1201 CZ ARG A 74 -16.958 4.027 -7.985 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -15.995 4.975 -7.796 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -17.592 3.842 -9.181 1.00 6.80 N ATOM 0 H ARG A 74 -16.389 1.305 -1.088 1.00 2.32 H new ATOM 0 HA ARG A 74 -17.423 3.400 -2.786 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.534 1.808 -3.409 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.674 0.480 -3.331 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -16.501 1.030 -5.618 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.052 1.652 -5.092 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.080 3.969 -5.031 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.555 3.329 -5.611 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.777 2.325 -7.224 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -15.459 4.991 -6.928 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -15.811 5.667 -8.522 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.209 3.040 -9.313 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -17.448 4.505 -9.942 1.00 6.80 H new ATOM 1217 N GLY A 75 -19.050 0.616 -2.223 1.00 2.73 N ATOM 1218 CA GLY A 75 -20.301 -0.073 -2.291 1.00 3.22 C ATOM 1219 C GLY A 75 -20.143 -1.514 -2.638 1.00 3.16 C ATOM 1220 O GLY A 75 -20.337 -2.343 -1.749 1.00 3.57 O ATOM 0 H GLY A 75 -18.301 0.045 -1.830 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -20.811 0.012 -1.332 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.937 0.408 -3.034 1.00 3.22 H new ATOM 1224 N GLY A 76 -19.741 -1.950 -3.844 1.00 3.14 N ATOM 1225 CA GLY A 76 -19.631 -3.338 -4.170 1.00 3.37 C ATOM 1226 C GLY A 76 -18.821 -3.472 -5.452 1.00 3.48 C ATOM 1227 O GLY A 76 -18.389 -4.625 -5.717 1.00 3.87 O ATOM 1228 OXT GLY A 76 -18.622 -2.519 -6.253 1.00 3.70 O ATOM 0 H GLY A 76 -19.487 -1.326 -4.609 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -19.147 -3.880 -3.358 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -20.621 -3.776 -4.300 1.00 3.37 H new TER 1232 GLY A 76