USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 629 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 111:sc= 1.24 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.04 USER MOD Set 2.1: A 25 ASN : amide:sc= 0.489 K(o=1.1,f=-4.9!) USER MOD Set 2.2: A 29 LYS NZ :NH3+ -113:sc= 0.599 (180deg=0.0988) USER MOD Set 3.1: A 7 THR OG1 : rot 180:sc= 0.548 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 6 LYS NZ :NH3+ 170:sc= 0.124 (180deg=-0.7) USER MOD Set 4.2: A 12 THR OG1 : rot 170:sc= 0.306 USER MOD Single : A 1 MET CE :methyl 161:sc= -0.0526 (180deg=-0.6) USER MOD Single : A 1 MET N :NH3+ 179:sc= 1.01 (180deg=1.01) USER MOD Single : A 2 GLN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -118:sc= 0.58 (180deg=-0.404) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.106 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00995 USER MOD Single : A 27 LYS NZ :NH3+ -170:sc= 1.52 (180deg=0.985) USER MOD Single : A 31 GLN : amide:sc= -0.531 K(o=-0.53,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ -169:sc=-0.00612 (180deg=-0.153) USER MOD Single : A 40 GLN : amide:sc=-0.00852 X(o=-0.0085,f=0) USER MOD Single : A 41 GLN : amide:sc= 0.473 K(o=0.47,f=-0.79) USER MOD Single : A 48 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0441) USER MOD Single : A 49 GLN : amide:sc= 0.475 K(o=0.47,f=-3.3!) USER MOD Single : A 59 TYR OH : rot 90:sc= 1.04 USER MOD Single : A 60 ASN : amide:sc= -0.0642 X(o=-0.064,f=-0.45) USER MOD Single : A 62 GLN : amide:sc= 0.819 K(o=0.82,f=-0.0042) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 105:sc= 0.306 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.245 K(o=0.24,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.181 -4.064 -4.244 1.00 0.78 N ATOM 2 CA MET A 1 12.697 -4.235 -2.856 1.00 0.70 C ATOM 3 C MET A 1 11.361 -4.867 -2.669 1.00 0.62 C ATOM 4 O MET A 1 10.439 -4.689 -3.464 1.00 0.68 O ATOM 5 CB MET A 1 12.688 -2.871 -2.147 1.00 0.75 C ATOM 6 CG MET A 1 12.610 -2.796 -0.620 1.00 0.79 C ATOM 7 SD MET A 1 12.896 -1.158 0.116 1.00 1.10 S ATOM 8 CE MET A 1 11.404 -0.400 -0.587 1.00 0.84 C ATOM 0 H1 MET A 1 14.111 -3.599 -4.232 1.00 0.78 H new ATOM 0 H2 MET A 1 13.265 -4.995 -4.699 1.00 0.78 H new ATOM 0 H3 MET A 1 12.507 -3.478 -4.777 1.00 0.78 H new ATOM 0 HA MET A 1 13.403 -4.945 -2.425 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.592 -2.343 -2.450 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.843 -2.308 -2.542 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.625 -3.145 -0.309 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.340 -3.491 -0.205 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.157 0.503 -0.028 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.584 -0.143 -1.631 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.574 -1.104 -0.525 1.00 0.84 H new ATOM 20 N GLN A 2 11.278 -5.770 -1.676 1.00 0.59 N ATOM 21 CA GLN A 2 10.092 -6.546 -1.483 1.00 0.56 C ATOM 22 C GLN A 2 9.312 -6.189 -0.266 1.00 0.50 C ATOM 23 O GLN A 2 9.805 -6.333 0.851 1.00 0.60 O ATOM 24 CB GLN A 2 10.487 -8.032 -1.533 1.00 0.71 C ATOM 25 CG GLN A 2 9.303 -8.991 -1.667 1.00 1.15 C ATOM 26 CD GLN A 2 9.734 -10.430 -1.907 1.00 1.30 C ATOM 27 OE1 GLN A 2 10.151 -11.235 -1.076 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.725 -10.662 -3.246 1.00 1.72 N ATOM 0 H GLN A 2 12.027 -5.962 -1.010 1.00 0.59 H new ATOM 0 HA GLN A 2 9.395 -6.318 -2.289 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.164 -8.188 -2.373 1.00 0.71 H new ATOM 0 HB3 GLN A 2 11.040 -8.280 -0.627 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.699 -8.944 -0.761 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.668 -8.664 -2.491 1.00 1.15 H new ATOM 0 HE21 GLN A 2 9.365 -9.952 -3.884 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.078 -11.546 -3.613 1.00 1.72 H new ATOM 37 N ILE A 3 8.088 -5.642 -0.387 1.00 0.44 N ATOM 38 CA ILE A 3 7.215 -5.374 0.713 1.00 0.42 C ATOM 39 C ILE A 3 6.034 -6.281 0.661 1.00 0.40 C ATOM 40 O ILE A 3 5.895 -7.015 -0.316 1.00 0.50 O ATOM 41 CB ILE A 3 6.789 -3.939 0.812 1.00 0.48 C ATOM 42 CG1 ILE A 3 6.059 -3.523 -0.476 1.00 0.55 C ATOM 43 CG2 ILE A 3 8.031 -3.081 1.108 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.178 -2.286 -0.312 1.00 0.72 C ATOM 0 H ILE A 3 7.691 -5.376 -1.288 1.00 0.44 H new ATOM 0 HA ILE A 3 7.787 -5.571 1.620 1.00 0.42 H new ATOM 0 HB ILE A 3 6.081 -3.792 1.628 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.797 -3.332 -1.255 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.442 -4.354 -0.818 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.740 -2.033 1.183 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.479 -3.402 2.048 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.755 -3.199 0.302 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.696 -2.054 -1.262 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.417 -2.479 0.444 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.792 -1.441 -0.001 1.00 0.72 H new ATOM 56 N PHE A 4 5.221 -6.268 1.733 1.00 0.37 N ATOM 57 CA PHE A 4 4.071 -7.091 1.948 1.00 0.38 C ATOM 58 C PHE A 4 2.907 -6.199 2.211 1.00 0.39 C ATOM 59 O PHE A 4 2.946 -5.339 3.090 1.00 0.60 O ATOM 60 CB PHE A 4 4.194 -8.047 3.147 1.00 0.45 C ATOM 61 CG PHE A 4 5.363 -8.955 2.971 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.608 -9.727 1.860 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.209 -9.015 4.053 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.688 -10.577 1.905 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.346 -9.786 4.016 1.00 1.40 C ATOM 66 CZ PHE A 4 7.665 -10.468 2.865 1.00 0.85 C ATOM 0 H PHE A 4 5.383 -5.629 2.512 1.00 0.37 H new ATOM 0 HA PHE A 4 3.957 -7.704 1.054 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.306 -7.474 4.067 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.281 -8.634 3.247 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.977 -9.668 0.986 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.977 -8.449 4.943 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.771 -11.356 1.161 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.984 -9.856 4.884 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.644 -10.901 2.722 1.00 0.85 H new ATOM 76 N VAL A 5 1.812 -6.274 1.433 1.00 0.35 N ATOM 77 CA VAL A 5 0.608 -5.574 1.760 1.00 0.35 C ATOM 78 C VAL A 5 -0.405 -6.523 2.300 1.00 0.35 C ATOM 79 O VAL A 5 -0.877 -7.445 1.636 1.00 0.46 O ATOM 80 CB VAL A 5 -0.042 -4.721 0.712 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.458 -4.293 1.131 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.919 -3.537 0.506 1.00 0.56 C ATOM 0 H VAL A 5 1.761 -6.822 0.574 1.00 0.35 H new ATOM 0 HA VAL A 5 0.961 -4.850 2.494 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.195 -5.257 -0.225 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.898 -3.676 0.348 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.075 -5.178 1.286 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.406 -3.721 2.057 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.512 -2.865 -0.249 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.038 -2.997 1.446 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.889 -3.909 0.176 1.00 0.56 H new ATOM 92 N LYS A 6 -0.806 -6.423 3.580 1.00 0.36 N ATOM 93 CA LYS A 6 -1.800 -7.260 4.177 1.00 0.39 C ATOM 94 C LYS A 6 -3.125 -6.590 4.066 1.00 0.46 C ATOM 95 O LYS A 6 -3.233 -5.371 3.937 1.00 0.53 O ATOM 96 CB LYS A 6 -1.381 -7.629 5.609 1.00 0.54 C ATOM 97 CG LYS A 6 -1.727 -9.017 6.152 1.00 1.22 C ATOM 98 CD LYS A 6 -1.256 -9.248 7.590 1.00 1.37 C ATOM 99 CE LYS A 6 -1.625 -10.652 8.071 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.084 -11.658 7.130 1.00 2.09 N ATOM 0 H LYS A 6 -0.423 -5.732 4.225 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.893 -8.210 3.652 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.300 -7.511 5.676 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.824 -6.894 6.281 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.807 -9.157 6.105 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -1.279 -9.772 5.506 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.176 -9.112 7.649 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.707 -8.505 8.248 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.224 -10.822 9.070 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.708 -10.750 8.141 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -1.186 -12.608 7.541 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.607 -11.611 6.233 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.078 -11.463 6.954 1.00 2.09 H new ATOM 114 N THR A 7 -4.258 -7.310 4.139 1.00 0.58 N ATOM 115 CA THR A 7 -5.586 -6.791 4.026 1.00 0.78 C ATOM 116 C THR A 7 -6.435 -7.008 5.230 1.00 0.94 C ATOM 117 O THR A 7 -6.049 -7.722 6.155 1.00 0.99 O ATOM 118 CB THR A 7 -6.374 -7.164 2.806 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.792 -8.519 2.755 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.506 -7.075 1.538 1.00 0.92 C ATOM 0 H THR A 7 -4.245 -8.319 4.286 1.00 0.58 H new ATOM 0 HA THR A 7 -5.352 -5.731 3.923 1.00 0.78 H new ATOM 0 HB THR A 7 -7.218 -6.476 2.855 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.299 -8.674 1.931 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.103 -7.351 0.669 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.140 -6.055 1.418 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.660 -7.756 1.628 1.00 0.92 H new ATOM 128 N LEU A 8 -7.643 -6.417 5.244 1.00 1.17 N ATOM 129 CA LEU A 8 -8.549 -6.583 6.338 1.00 1.39 C ATOM 130 C LEU A 8 -9.136 -7.952 6.341 1.00 1.44 C ATOM 131 O LEU A 8 -9.299 -8.620 7.361 1.00 1.60 O ATOM 132 CB LEU A 8 -9.715 -5.592 6.174 1.00 1.66 C ATOM 133 CG LEU A 8 -10.691 -5.513 7.360 1.00 2.11 C ATOM 134 CD1 LEU A 8 -9.939 -5.427 8.699 1.00 2.53 C ATOM 135 CD2 LEU A 8 -11.737 -4.390 7.272 1.00 2.43 C ATOM 0 H LEU A 8 -7.994 -5.821 4.494 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.998 -6.414 7.263 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.302 -4.598 5.999 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.277 -5.865 5.281 1.00 1.66 H new ATOM 0 HG LEU A 8 -11.253 -6.445 7.307 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.657 -5.372 9.517 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.314 -6.312 8.823 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.311 -4.536 8.707 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.377 -4.419 8.154 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.232 -3.425 7.221 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.345 -4.529 6.378 1.00 2.43 H new ATOM 147 N THR A 9 -9.603 -8.389 5.157 1.00 1.41 N ATOM 148 CA THR A 9 -10.265 -9.645 4.991 1.00 1.51 C ATOM 149 C THR A 9 -9.340 -10.811 5.056 1.00 1.37 C ATOM 150 O THR A 9 -9.742 -11.843 5.591 1.00 1.62 O ATOM 151 CB THR A 9 -11.086 -9.642 3.735 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.322 -9.376 2.569 1.00 1.89 O ATOM 153 CG2 THR A 9 -12.066 -8.462 3.834 1.00 2.08 C ATOM 0 H THR A 9 -9.518 -7.854 4.293 1.00 1.41 H new ATOM 0 HA THR A 9 -10.938 -9.768 5.840 1.00 1.51 H new ATOM 0 HB THR A 9 -11.548 -10.626 3.653 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.908 -9.389 1.784 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.683 -8.425 2.936 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.704 -8.591 4.708 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.507 -7.531 3.928 1.00 2.08 H new ATOM 161 N GLY A 10 -8.052 -10.785 4.669 1.00 1.18 N ATOM 162 CA GLY A 10 -7.235 -11.947 4.835 1.00 1.22 C ATOM 163 C GLY A 10 -6.190 -12.198 3.803 1.00 0.99 C ATOM 164 O GLY A 10 -5.436 -13.153 3.993 1.00 1.31 O ATOM 0 H GLY A 10 -7.585 -9.980 4.251 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.742 -11.878 5.805 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.890 -12.818 4.872 1.00 1.22 H new ATOM 168 N LYS A 11 -5.973 -11.363 2.772 1.00 0.73 N ATOM 169 CA LYS A 11 -4.986 -11.570 1.757 1.00 0.60 C ATOM 170 C LYS A 11 -3.723 -10.902 2.180 1.00 0.51 C ATOM 171 O LYS A 11 -3.805 -9.906 2.898 1.00 0.63 O ATOM 172 CB LYS A 11 -5.429 -11.108 0.359 1.00 0.75 C ATOM 173 CG LYS A 11 -4.642 -11.687 -0.819 1.00 0.87 C ATOM 174 CD LYS A 11 -5.357 -11.615 -2.170 1.00 1.04 C ATOM 175 CE LYS A 11 -4.742 -12.587 -3.179 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.428 -12.538 -4.490 1.00 1.40 N ATOM 0 H LYS A 11 -6.509 -10.505 2.639 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.829 -12.644 1.656 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.480 -11.365 0.229 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.359 -10.021 0.318 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.693 -11.157 -0.898 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.408 -12.730 -0.603 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.414 -11.846 -2.037 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.300 -10.599 -2.560 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.687 -12.349 -3.314 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.792 -13.601 -2.782 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.849 -13.466 -4.697 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.177 -11.817 -4.463 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -4.741 -12.296 -5.232 1.00 1.40 H new ATOM 190 N THR A 12 -2.589 -11.473 1.737 1.00 0.49 N ATOM 191 CA THR A 12 -1.320 -10.913 2.089 1.00 0.48 C ATOM 192 C THR A 12 -0.639 -10.954 0.765 1.00 0.52 C ATOM 193 O THR A 12 -0.683 -11.974 0.080 1.00 0.72 O ATOM 194 CB THR A 12 -0.438 -11.701 3.011 1.00 0.64 C ATOM 195 OG1 THR A 12 -1.070 -11.949 4.258 1.00 0.77 O ATOM 196 CG2 THR A 12 0.859 -10.918 3.277 1.00 0.78 C ATOM 0 H THR A 12 -2.548 -12.305 1.148 1.00 0.49 H new ATOM 0 HA THR A 12 -1.479 -9.968 2.609 1.00 0.48 H new ATOM 0 HB THR A 12 -0.227 -12.655 2.527 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.540 -12.595 4.770 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.499 -11.492 3.947 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.380 -10.747 2.335 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.618 -9.960 3.737 1.00 0.78 H new ATOM 204 N ILE A 13 -0.354 -9.782 0.168 1.00 0.48 N ATOM 205 CA ILE A 13 0.139 -9.523 -1.149 1.00 0.55 C ATOM 206 C ILE A 13 1.569 -9.109 -1.196 1.00 0.51 C ATOM 207 O ILE A 13 1.926 -7.985 -0.847 1.00 0.56 O ATOM 208 CB ILE A 13 -0.710 -8.583 -1.952 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.209 -8.894 -1.800 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.424 -8.628 -3.462 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.095 -7.939 -2.598 1.00 1.55 C ATOM 0 H ILE A 13 -0.488 -8.909 0.678 1.00 0.48 H new ATOM 0 HA ILE A 13 0.073 -10.500 -1.627 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.456 -7.601 -1.554 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.398 -9.917 -2.127 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.482 -8.840 -0.746 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.076 -7.922 -3.977 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.617 -8.360 -3.643 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.610 -9.634 -3.838 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.142 -8.207 -2.453 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.930 -6.918 -2.255 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.846 -8.011 -3.657 1.00 1.55 H new ATOM 223 N THR A 14 2.472 -9.923 -1.772 1.00 0.55 N ATOM 224 CA THR A 14 3.833 -9.539 -1.978 1.00 0.54 C ATOM 225 C THR A 14 4.067 -8.573 -3.088 1.00 0.55 C ATOM 226 O THR A 14 3.933 -8.969 -4.245 1.00 0.72 O ATOM 227 CB THR A 14 4.742 -10.708 -2.209 1.00 0.67 C ATOM 228 OG1 THR A 14 4.470 -11.669 -1.198 1.00 1.08 O ATOM 229 CG2 THR A 14 6.230 -10.343 -2.074 1.00 1.03 C ATOM 0 H THR A 14 2.253 -10.864 -2.100 1.00 0.55 H new ATOM 0 HA THR A 14 4.068 -9.040 -1.038 1.00 0.54 H new ATOM 0 HB THR A 14 4.562 -11.070 -3.221 1.00 0.67 H new ATOM 0 HG1 THR A 14 5.050 -12.449 -1.324 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.840 -11.229 -2.252 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.484 -9.575 -2.805 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.422 -9.966 -1.070 1.00 1.03 H new ATOM 237 N LEU A 15 4.530 -7.336 -2.831 1.00 0.50 N ATOM 238 CA LEU A 15 4.695 -6.376 -3.878 1.00 0.55 C ATOM 239 C LEU A 15 6.146 -6.084 -4.047 1.00 0.52 C ATOM 240 O LEU A 15 6.841 -5.721 -3.099 1.00 0.58 O ATOM 241 CB LEU A 15 3.944 -5.075 -3.547 1.00 0.69 C ATOM 242 CG LEU A 15 2.437 -5.211 -3.272 1.00 0.76 C ATOM 243 CD1 LEU A 15 1.821 -3.842 -2.935 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.673 -5.820 -4.461 1.00 1.55 C ATOM 0 H LEU A 15 4.789 -7.002 -1.903 1.00 0.50 H new ATOM 0 HA LEU A 15 4.285 -6.786 -4.801 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.412 -4.622 -2.673 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.079 -4.381 -4.376 1.00 0.69 H new ATOM 0 HG LEU A 15 2.341 -5.887 -2.422 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.754 -3.960 -2.744 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.306 -3.433 -2.048 1.00 1.38 H new ATOM 0 HD13 LEU A 15 1.966 -3.161 -3.774 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.614 -5.894 -4.214 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.798 -5.184 -5.338 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.066 -6.814 -4.675 1.00 1.55 H new ATOM 256 N GLU A 16 6.664 -6.162 -5.286 1.00 0.59 N ATOM 257 CA GLU A 16 8.019 -5.789 -5.550 1.00 0.63 C ATOM 258 C GLU A 16 8.115 -4.400 -6.081 1.00 0.65 C ATOM 259 O GLU A 16 7.560 -4.119 -7.142 1.00 0.81 O ATOM 260 CB GLU A 16 8.694 -6.775 -6.519 1.00 0.76 C ATOM 261 CG GLU A 16 8.822 -8.189 -5.949 1.00 1.41 C ATOM 262 CD GLU A 16 9.615 -9.031 -6.938 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.827 -8.732 -7.102 1.00 1.95 O ATOM 264 OE2 GLU A 16 9.122 -9.961 -7.631 1.00 1.92 O ATOM 0 H GLU A 16 6.145 -6.483 -6.104 1.00 0.59 H new ATOM 0 HA GLU A 16 8.547 -5.825 -4.597 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.120 -6.814 -7.445 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.686 -6.402 -6.774 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.324 -8.165 -4.982 1.00 1.41 H new ATOM 0 HG3 GLU A 16 7.836 -8.623 -5.785 1.00 1.41 H new ATOM 271 N VAL A 17 8.740 -3.542 -5.256 1.00 0.61 N ATOM 272 CA VAL A 17 8.793 -2.125 -5.442 1.00 0.63 C ATOM 273 C VAL A 17 10.198 -1.677 -5.653 1.00 0.65 C ATOM 274 O VAL A 17 11.151 -2.430 -5.457 1.00 0.76 O ATOM 275 CB VAL A 17 8.193 -1.315 -4.331 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.806 -1.894 -4.003 1.00 0.96 C ATOM 277 CG2 VAL A 17 9.083 -1.515 -3.093 1.00 0.92 C ATOM 0 H VAL A 17 9.233 -3.851 -4.418 1.00 0.61 H new ATOM 0 HA VAL A 17 8.180 -1.943 -6.325 1.00 0.63 H new ATOM 0 HB VAL A 17 8.116 -0.264 -4.610 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.353 -1.318 -3.196 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.171 -1.841 -4.888 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.910 -2.934 -3.692 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.680 -0.941 -2.259 1.00 0.92 H new ATOM 0 HG22 VAL A 17 9.106 -2.572 -2.828 1.00 0.92 H new ATOM 0 HG23 VAL A 17 10.095 -1.174 -3.313 1.00 0.92 H new ATOM 287 N GLU A 18 10.422 -0.433 -6.112 1.00 0.68 N ATOM 288 CA GLU A 18 11.678 0.249 -6.074 1.00 0.74 C ATOM 289 C GLU A 18 11.500 1.367 -5.107 1.00 0.71 C ATOM 290 O GLU A 18 10.325 1.705 -4.966 1.00 0.74 O ATOM 291 CB GLU A 18 11.994 0.838 -7.460 1.00 0.88 C ATOM 292 CG GLU A 18 12.283 -0.181 -8.565 1.00 1.16 C ATOM 293 CD GLU A 18 12.292 0.359 -9.988 1.00 1.71 C ATOM 294 OE1 GLU A 18 13.099 1.259 -10.344 1.00 2.35 O ATOM 295 OE2 GLU A 18 11.532 -0.229 -10.802 1.00 2.33 O ATOM 0 H GLU A 18 9.683 0.129 -6.534 1.00 0.68 H new ATOM 0 HA GLU A 18 12.488 -0.422 -5.790 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.152 1.456 -7.772 1.00 0.88 H new ATOM 0 HB3 GLU A 18 12.856 1.498 -7.366 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.252 -0.638 -8.365 1.00 1.16 H new ATOM 0 HG3 GLU A 18 11.538 -0.974 -8.504 1.00 1.16 H new ATOM 302 N PRO A 19 12.473 1.927 -4.449 1.00 0.74 N ATOM 303 CA PRO A 19 12.253 2.945 -3.463 1.00 0.74 C ATOM 304 C PRO A 19 11.685 4.240 -3.929 1.00 0.70 C ATOM 305 O PRO A 19 11.019 4.968 -3.194 1.00 0.74 O ATOM 306 CB PRO A 19 13.595 3.198 -2.781 1.00 0.86 C ATOM 307 CG PRO A 19 14.436 1.962 -3.138 1.00 0.95 C ATOM 308 CD PRO A 19 13.843 1.438 -4.455 1.00 0.82 C ATOM 0 HA PRO A 19 11.477 2.557 -2.803 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.060 4.115 -3.144 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.480 3.304 -1.702 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.488 2.222 -3.256 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.380 1.208 -2.353 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.395 1.812 -5.317 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.877 0.350 -4.502 1.00 0.82 H new ATOM 316 N SER A 20 11.874 4.466 -5.241 1.00 0.70 N ATOM 317 CA SER A 20 11.422 5.467 -6.158 1.00 0.74 C ATOM 318 C SER A 20 10.005 5.436 -6.618 1.00 0.71 C ATOM 319 O SER A 20 9.495 6.480 -7.021 1.00 0.80 O ATOM 320 CB SER A 20 12.384 5.345 -7.352 1.00 0.89 C ATOM 321 OG SER A 20 12.471 3.965 -7.676 1.00 1.45 O ATOM 0 H SER A 20 12.464 3.808 -5.750 1.00 0.70 H new ATOM 0 HA SER A 20 11.433 6.420 -5.629 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.017 5.919 -8.203 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.366 5.744 -7.098 1.00 0.89 H new ATOM 0 HG SER A 20 13.077 3.845 -8.437 1.00 1.45 H new ATOM 327 N ASP A 21 9.298 4.304 -6.454 1.00 0.70 N ATOM 328 CA ASP A 21 7.902 4.174 -6.737 1.00 0.73 C ATOM 329 C ASP A 21 7.122 4.965 -5.743 1.00 0.64 C ATOM 330 O ASP A 21 7.361 5.032 -4.538 1.00 0.66 O ATOM 331 CB ASP A 21 7.562 2.675 -6.699 1.00 0.87 C ATOM 332 CG ASP A 21 8.246 1.792 -7.734 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.799 2.251 -8.768 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.181 0.553 -7.520 1.00 1.50 O ATOM 0 H ASP A 21 9.718 3.441 -6.109 1.00 0.70 H new ATOM 0 HA ASP A 21 7.646 4.565 -7.722 1.00 0.73 H new ATOM 0 HB2 ASP A 21 7.812 2.294 -5.709 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.484 2.567 -6.819 1.00 0.87 H new ATOM 339 N THR A 22 6.013 5.597 -6.164 1.00 0.63 N ATOM 340 CA THR A 22 5.246 6.418 -5.278 1.00 0.58 C ATOM 341 C THR A 22 4.172 5.528 -4.754 1.00 0.53 C ATOM 342 O THR A 22 4.020 4.463 -5.351 1.00 0.58 O ATOM 343 CB THR A 22 4.507 7.528 -5.966 1.00 0.63 C ATOM 344 OG1 THR A 22 3.943 7.099 -7.196 1.00 0.70 O ATOM 345 CG2 THR A 22 5.528 8.639 -6.263 1.00 0.75 C ATOM 0 H THR A 22 5.647 5.541 -7.115 1.00 0.63 H new ATOM 0 HA THR A 22 5.928 6.852 -4.547 1.00 0.58 H new ATOM 0 HB THR A 22 3.696 7.870 -5.323 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.468 7.846 -7.616 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.028 9.468 -6.765 1.00 0.75 H new ATOM 0 HG22 THR A 22 5.965 8.991 -5.328 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.316 8.247 -6.906 1.00 0.75 H new ATOM 353 N ILE A 23 3.505 5.938 -3.661 1.00 0.51 N ATOM 354 CA ILE A 23 2.401 5.284 -3.029 1.00 0.48 C ATOM 355 C ILE A 23 1.276 5.063 -3.981 1.00 0.48 C ATOM 356 O ILE A 23 0.710 3.973 -4.052 1.00 0.51 O ATOM 357 CB ILE A 23 2.001 6.043 -1.798 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.204 6.244 -0.860 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.805 5.274 -1.211 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.880 4.999 -0.288 1.00 0.73 C ATOM 0 H ILE A 23 3.761 6.800 -3.180 1.00 0.51 H new ATOM 0 HA ILE A 23 2.706 4.287 -2.711 1.00 0.48 H new ATOM 0 HB ILE A 23 1.684 7.067 -1.998 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.958 6.815 -1.401 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.876 6.861 -0.023 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.460 5.774 -0.306 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.004 5.246 -1.941 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.110 4.256 -0.969 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.709 5.297 0.353 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.157 4.428 0.295 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.256 4.382 -1.104 1.00 0.73 H new ATOM 372 N GLU A 24 0.969 6.079 -4.807 1.00 0.50 N ATOM 373 CA GLU A 24 0.153 5.924 -5.970 1.00 0.53 C ATOM 374 C GLU A 24 0.478 4.768 -6.853 1.00 0.50 C ATOM 375 O GLU A 24 -0.417 3.975 -7.141 1.00 0.55 O ATOM 376 CB GLU A 24 0.035 7.224 -6.783 1.00 0.64 C ATOM 377 CG GLU A 24 -1.196 7.301 -7.689 1.00 0.95 C ATOM 378 CD GLU A 24 -1.110 8.572 -8.521 1.00 1.05 C ATOM 379 OE1 GLU A 24 0.007 9.024 -8.888 1.00 1.56 O ATOM 380 OE2 GLU A 24 -2.194 9.180 -8.735 1.00 1.62 O ATOM 0 H GLU A 24 1.297 7.034 -4.662 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.822 5.680 -5.549 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.015 8.068 -6.093 1.00 0.64 H new ATOM 0 HB3 GLU A 24 0.929 7.335 -7.397 1.00 0.64 H new ATOM 0 HG2 GLU A 24 -1.243 6.427 -8.338 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -2.107 7.302 -7.090 1.00 0.95 H new ATOM 387 N ASN A 25 1.729 4.534 -7.286 1.00 0.51 N ATOM 388 CA ASN A 25 2.146 3.439 -8.107 1.00 0.52 C ATOM 389 C ASN A 25 2.186 2.169 -7.330 1.00 0.47 C ATOM 390 O ASN A 25 2.006 1.061 -7.833 1.00 0.53 O ATOM 391 CB ASN A 25 3.493 3.837 -8.735 1.00 0.64 C ATOM 392 CG ASN A 25 4.144 2.737 -9.561 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.110 2.169 -9.054 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.587 2.335 -10.734 1.00 1.57 N ATOM 0 H ASN A 25 2.503 5.153 -7.045 1.00 0.51 H new ATOM 0 HA ASN A 25 1.434 3.239 -8.908 1.00 0.52 H new ATOM 0 HB2 ASN A 25 3.342 4.711 -9.369 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.178 4.134 -7.941 1.00 0.64 H new ATOM 0 HD21 ASN A 25 3.970 1.531 -11.231 1.00 1.57 H new ATOM 0 HD22 ASN A 25 2.786 2.837 -11.117 1.00 1.57 H new ATOM 401 N VAL A 26 2.354 2.211 -5.996 1.00 0.45 N ATOM 402 CA VAL A 26 2.319 1.008 -5.225 1.00 0.44 C ATOM 403 C VAL A 26 0.928 0.492 -5.089 1.00 0.40 C ATOM 404 O VAL A 26 0.617 -0.699 -5.087 1.00 0.44 O ATOM 405 CB VAL A 26 3.030 1.178 -3.915 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.712 -0.056 -3.054 1.00 0.60 C ATOM 407 CG2 VAL A 26 4.541 1.344 -4.152 1.00 0.62 C ATOM 0 H VAL A 26 2.512 3.063 -5.458 1.00 0.45 H new ATOM 0 HA VAL A 26 2.870 0.237 -5.763 1.00 0.44 H new ATOM 0 HB VAL A 26 2.695 2.076 -3.396 1.00 0.50 H new ATOM 0 HG11 VAL A 26 3.214 0.033 -2.091 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.635 -0.123 -2.897 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.061 -0.955 -3.563 1.00 0.60 H new ATOM 0 HG21 VAL A 26 5.048 1.467 -3.195 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.929 0.460 -4.658 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.718 2.223 -4.772 1.00 0.62 H new ATOM 417 N LYS A 27 -0.086 1.374 -5.026 1.00 0.40 N ATOM 418 CA LYS A 27 -1.475 1.038 -5.051 1.00 0.41 C ATOM 419 C LYS A 27 -1.844 0.578 -6.419 1.00 0.38 C ATOM 420 O LYS A 27 -2.696 -0.293 -6.587 1.00 0.42 O ATOM 421 CB LYS A 27 -2.390 2.226 -4.708 1.00 0.51 C ATOM 422 CG LYS A 27 -2.295 2.790 -3.289 1.00 0.76 C ATOM 423 CD LYS A 27 -3.221 3.947 -2.909 1.00 0.82 C ATOM 424 CE LYS A 27 -3.132 5.144 -3.857 1.00 1.22 C ATOM 425 NZ LYS A 27 -4.198 6.126 -3.555 1.00 1.11 N ATOM 0 H LYS A 27 0.074 2.379 -4.953 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.619 0.263 -4.299 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.174 3.033 -5.408 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.422 1.920 -4.882 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.480 1.972 -2.592 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.268 3.119 -3.129 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.249 3.586 -2.890 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.980 4.277 -1.898 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.155 5.618 -3.762 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.223 4.805 -4.889 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.231 6.844 -4.306 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -5.115 5.638 -3.502 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.998 6.587 -2.644 1.00 1.11 H new ATOM 439 N ALA A 28 -1.213 1.005 -7.528 1.00 0.39 N ATOM 440 CA ALA A 28 -1.299 0.490 -8.859 1.00 0.39 C ATOM 441 C ALA A 28 -0.845 -0.911 -9.082 1.00 0.36 C ATOM 442 O ALA A 28 -1.565 -1.585 -9.818 1.00 0.42 O ATOM 443 CB ALA A 28 -0.550 1.343 -9.896 1.00 0.51 C ATOM 0 H ALA A 28 -0.573 1.798 -7.483 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.380 0.522 -8.994 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.658 0.893 -10.883 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.967 2.350 -9.908 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.507 1.391 -9.633 1.00 0.51 H new ATOM 449 N LYS A 29 0.096 -1.498 -8.320 1.00 0.39 N ATOM 450 CA LYS A 29 0.610 -2.821 -8.494 1.00 0.43 C ATOM 451 C LYS A 29 -0.412 -3.803 -8.036 1.00 0.44 C ATOM 452 O LYS A 29 -0.522 -4.903 -8.575 1.00 0.54 O ATOM 453 CB LYS A 29 1.924 -2.840 -7.694 1.00 0.54 C ATOM 454 CG LYS A 29 3.084 -2.064 -8.320 1.00 0.65 C ATOM 455 CD LYS A 29 4.262 -1.986 -7.346 1.00 1.08 C ATOM 456 CE LYS A 29 5.203 -0.795 -7.544 1.00 1.24 C ATOM 457 NZ LYS A 29 5.859 -0.683 -8.866 1.00 1.44 N ATOM 0 H LYS A 29 0.525 -1.015 -7.531 1.00 0.39 H new ATOM 0 HA LYS A 29 0.819 -3.097 -9.528 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.731 -2.434 -6.701 1.00 0.54 H new ATOM 0 HB3 LYS A 29 2.233 -3.877 -7.560 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.399 -2.551 -9.243 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.756 -1.059 -8.585 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.869 -1.951 -6.330 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.843 -2.904 -7.432 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.638 0.120 -7.365 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.980 -0.844 -6.781 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.882 -0.834 -8.760 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.468 -1.400 -9.509 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.688 0.265 -9.259 1.00 1.44 H new ATOM 471 N ILE A 30 -1.167 -3.306 -7.040 1.00 0.41 N ATOM 472 CA ILE A 30 -2.313 -4.011 -6.558 1.00 0.44 C ATOM 473 C ILE A 30 -3.443 -4.103 -7.525 1.00 0.45 C ATOM 474 O ILE A 30 -4.146 -5.094 -7.715 1.00 0.56 O ATOM 475 CB ILE A 30 -2.660 -3.424 -5.221 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.550 -3.591 -4.169 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.036 -4.020 -4.878 1.00 0.56 C ATOM 478 CD1 ILE A 30 -2.001 -3.003 -2.833 1.00 1.32 C ATOM 0 H ILE A 30 -0.985 -2.419 -6.570 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.072 -5.067 -6.436 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.731 -2.337 -5.241 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.309 -4.647 -4.048 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.641 -3.093 -4.506 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.366 -3.641 -3.911 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.757 -3.735 -5.644 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.962 -5.107 -4.836 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.208 -3.126 -2.095 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.219 -1.942 -2.957 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.898 -3.520 -2.492 1.00 1.32 H new ATOM 490 N GLN A 31 -3.581 -3.002 -8.285 1.00 0.41 N ATOM 491 CA GLN A 31 -4.614 -3.006 -9.275 1.00 0.48 C ATOM 492 C GLN A 31 -4.433 -3.829 -10.505 1.00 0.52 C ATOM 493 O GLN A 31 -5.417 -4.316 -11.059 1.00 0.66 O ATOM 494 CB GLN A 31 -4.811 -1.564 -9.772 1.00 0.52 C ATOM 495 CG GLN A 31 -6.013 -1.254 -10.665 1.00 0.70 C ATOM 496 CD GLN A 31 -5.797 0.003 -11.495 1.00 0.97 C ATOM 497 OE1 GLN A 31 -6.757 0.770 -11.421 1.00 1.70 O ATOM 498 NE2 GLN A 31 -4.727 0.145 -12.324 1.00 1.43 N ATOM 0 H GLN A 31 -3.015 -2.155 -8.224 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.450 -3.460 -8.742 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.874 -0.918 -8.896 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.912 -1.276 -10.316 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.199 -2.099 -11.328 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.902 -1.132 -10.047 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -3.977 -0.547 -12.312 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -4.675 0.943 -12.957 1.00 1.43 H new ATOM 507 N ASP A 32 -3.190 -4.264 -10.777 1.00 0.50 N ATOM 508 CA ASP A 32 -2.969 -5.336 -11.697 1.00 0.60 C ATOM 509 C ASP A 32 -3.435 -6.667 -11.216 1.00 0.65 C ATOM 510 O ASP A 32 -4.100 -7.351 -11.992 1.00 0.81 O ATOM 511 CB ASP A 32 -1.525 -5.550 -12.181 1.00 0.67 C ATOM 512 CG ASP A 32 -0.917 -4.289 -12.780 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.541 -3.595 -13.624 1.00 1.55 O ATOM 514 OD2 ASP A 32 0.260 -4.002 -12.432 1.00 1.51 O ATOM 0 H ASP A 32 -2.342 -3.876 -10.363 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.572 -4.975 -12.530 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -0.911 -5.884 -11.345 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.509 -6.346 -12.925 1.00 0.67 H new ATOM 519 N LYS A 33 -3.193 -7.034 -9.945 1.00 0.62 N ATOM 520 CA LYS A 33 -3.479 -8.295 -9.333 1.00 0.73 C ATOM 521 C LYS A 33 -4.935 -8.486 -9.083 1.00 0.69 C ATOM 522 O LYS A 33 -5.603 -9.487 -9.338 1.00 0.83 O ATOM 523 CB LYS A 33 -2.593 -8.556 -8.103 1.00 0.85 C ATOM 524 CG LYS A 33 -1.095 -8.276 -8.237 1.00 1.31 C ATOM 525 CD LYS A 33 -0.387 -8.523 -6.904 1.00 1.71 C ATOM 526 CE LYS A 33 1.133 -8.694 -6.874 1.00 2.26 C ATOM 527 NZ LYS A 33 1.502 -9.850 -7.721 1.00 2.62 N ATOM 0 H LYS A 33 -2.757 -6.388 -9.287 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.211 -9.071 -10.050 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -2.975 -7.953 -7.280 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.715 -9.601 -7.816 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.666 -8.916 -9.008 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -0.938 -7.245 -8.554 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.634 -7.691 -6.245 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.824 -9.419 -6.464 1.00 1.71 H new ATOM 0 HE2 LYS A 33 1.621 -7.790 -7.237 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.474 -8.852 -5.851 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.501 -10.091 -7.563 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 0.906 -10.666 -7.474 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.358 -9.607 -8.722 1.00 2.62 H new ATOM 541 N GLU A 34 -5.460 -7.568 -8.252 1.00 0.63 N ATOM 542 CA GLU A 34 -6.735 -7.748 -7.630 1.00 0.67 C ATOM 543 C GLU A 34 -7.778 -6.975 -8.363 1.00 0.69 C ATOM 544 O GLU A 34 -8.902 -7.473 -8.404 1.00 0.95 O ATOM 545 CB GLU A 34 -6.770 -7.271 -6.168 1.00 0.73 C ATOM 546 CG GLU A 34 -5.731 -7.850 -5.205 1.00 0.83 C ATOM 547 CD GLU A 34 -5.865 -9.365 -5.243 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.886 -10.027 -4.914 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.782 -9.876 -5.635 1.00 1.37 O ATOM 0 H GLU A 34 -4.996 -6.693 -8.009 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.925 -8.821 -7.657 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.661 -6.186 -6.167 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.759 -7.492 -5.767 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.726 -7.547 -5.498 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.895 -7.476 -4.194 1.00 0.83 H new ATOM 556 N GLY A 35 -7.346 -5.851 -8.961 1.00 0.63 N ATOM 557 CA GLY A 35 -8.226 -5.109 -9.811 1.00 0.68 C ATOM 558 C GLY A 35 -8.994 -4.017 -9.151 1.00 0.76 C ATOM 559 O GLY A 35 -10.138 -3.722 -9.491 1.00 1.12 O ATOM 0 H GLY A 35 -6.409 -5.462 -8.860 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.639 -4.677 -10.622 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.934 -5.803 -10.265 1.00 0.68 H new ATOM 563 N ILE A 36 -8.355 -3.397 -8.143 1.00 0.70 N ATOM 564 CA ILE A 36 -8.992 -2.359 -7.394 1.00 0.76 C ATOM 565 C ILE A 36 -8.383 -1.068 -7.820 1.00 0.71 C ATOM 566 O ILE A 36 -7.158 -0.983 -7.736 1.00 0.73 O ATOM 567 CB ILE A 36 -8.849 -2.515 -5.909 1.00 0.88 C ATOM 568 CG1 ILE A 36 -9.181 -3.969 -5.533 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.774 -1.536 -5.166 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.764 -4.307 -4.103 1.00 1.16 C ATOM 0 H ILE A 36 -7.403 -3.613 -7.848 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.062 -2.400 -7.597 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.825 -2.285 -5.614 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -10.252 -4.136 -5.646 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.679 -4.645 -6.225 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -9.654 -1.667 -4.091 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.515 -0.513 -5.438 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.810 -1.734 -5.442 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.019 -5.344 -3.885 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.688 -4.168 -3.995 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -9.286 -3.651 -3.407 1.00 1.16 H new ATOM 582 N PRO A 37 -9.056 -0.020 -8.193 1.00 0.75 N ATOM 583 CA PRO A 37 -8.468 1.245 -8.523 1.00 0.79 C ATOM 584 C PRO A 37 -7.722 2.008 -7.482 1.00 0.75 C ATOM 585 O PRO A 37 -8.111 1.953 -6.317 1.00 0.75 O ATOM 586 CB PRO A 37 -9.655 2.066 -9.019 1.00 0.95 C ATOM 587 CG PRO A 37 -10.676 1.058 -9.571 1.00 1.02 C ATOM 588 CD PRO A 37 -10.474 -0.043 -8.517 1.00 0.85 C ATOM 0 HA PRO A 37 -7.662 1.049 -9.230 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.087 2.653 -8.209 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -9.346 2.769 -9.792 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.693 1.449 -9.589 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -10.443 0.727 -10.583 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.081 0.146 -7.632 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -10.771 -1.017 -8.906 1.00 0.85 H new ATOM 596 N PRO A 38 -6.649 2.686 -7.758 1.00 0.81 N ATOM 597 CA PRO A 38 -5.935 3.375 -6.723 1.00 0.85 C ATOM 598 C PRO A 38 -6.562 4.580 -6.109 1.00 0.89 C ATOM 599 O PRO A 38 -6.297 4.907 -4.953 1.00 0.99 O ATOM 600 CB PRO A 38 -4.607 3.691 -7.406 1.00 1.01 C ATOM 601 CG PRO A 38 -4.898 3.744 -8.915 1.00 1.25 C ATOM 602 CD PRO A 38 -6.030 2.717 -9.075 1.00 0.98 C ATOM 0 HA PRO A 38 -5.878 2.747 -5.834 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.206 4.641 -7.054 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -3.863 2.927 -7.180 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.206 4.740 -9.234 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.022 3.477 -9.506 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.740 3.019 -9.845 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -5.646 1.738 -9.361 1.00 0.98 H new ATOM 610 N ASP A 39 -7.568 5.172 -6.777 1.00 0.96 N ATOM 611 CA ASP A 39 -8.323 6.241 -6.202 1.00 1.11 C ATOM 612 C ASP A 39 -9.175 5.823 -5.052 1.00 1.00 C ATOM 613 O ASP A 39 -9.506 6.649 -4.203 1.00 1.14 O ATOM 614 CB ASP A 39 -9.120 6.938 -7.318 1.00 1.39 C ATOM 615 CG ASP A 39 -10.209 6.129 -8.006 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.319 6.042 -7.418 1.00 2.25 O ATOM 617 OD2 ASP A 39 -9.957 5.606 -9.124 1.00 2.23 O ATOM 0 H ASP A 39 -7.859 4.909 -7.719 1.00 0.96 H new ATOM 0 HA ASP A 39 -7.627 6.954 -5.760 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -9.579 7.832 -6.897 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -8.414 7.270 -8.079 1.00 1.39 H new ATOM 622 N GLN A 40 -9.553 4.533 -5.001 1.00 0.87 N ATOM 623 CA GLN A 40 -10.378 4.007 -3.958 1.00 0.84 C ATOM 624 C GLN A 40 -9.554 3.426 -2.861 1.00 0.67 C ATOM 625 O GLN A 40 -9.983 3.200 -1.730 1.00 0.80 O ATOM 626 CB GLN A 40 -11.339 2.929 -4.486 1.00 0.95 C ATOM 627 CG GLN A 40 -12.634 2.956 -3.671 1.00 1.32 C ATOM 628 CD GLN A 40 -13.618 1.931 -4.219 1.00 1.48 C ATOM 629 OE1 GLN A 40 -14.010 0.927 -3.627 1.00 1.70 O ATOM 630 NE2 GLN A 40 -14.088 2.200 -5.467 1.00 2.02 N ATOM 0 H GLN A 40 -9.280 3.841 -5.699 1.00 0.87 H new ATOM 0 HA GLN A 40 -10.961 4.842 -3.570 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.556 3.105 -5.540 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.873 1.946 -4.416 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.419 2.742 -2.624 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.076 3.952 -3.708 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.768 3.031 -5.964 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.761 1.571 -5.905 1.00 2.02 H new ATOM 639 N GLN A 41 -8.271 3.128 -3.130 1.00 0.56 N ATOM 640 CA GLN A 41 -7.381 2.496 -2.204 1.00 0.51 C ATOM 641 C GLN A 41 -6.574 3.510 -1.469 1.00 0.49 C ATOM 642 O GLN A 41 -6.343 4.615 -1.958 1.00 0.65 O ATOM 643 CB GLN A 41 -6.381 1.537 -2.871 1.00 0.67 C ATOM 644 CG GLN A 41 -6.845 0.209 -3.473 1.00 0.69 C ATOM 645 CD GLN A 41 -5.638 -0.351 -4.212 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.712 -0.768 -3.519 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.558 -0.411 -5.568 1.00 0.61 N ATOM 0 H GLN A 41 -7.835 3.335 -4.029 1.00 0.56 H new ATOM 0 HA GLN A 41 -8.030 1.929 -1.536 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.887 2.094 -3.668 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.619 1.302 -2.127 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.181 -0.477 -2.696 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.685 0.359 -4.151 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.328 -0.064 -6.140 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.728 -0.803 -6.013 1.00 0.61 H new ATOM 656 N ARG A 42 -6.125 3.142 -0.255 1.00 0.47 N ATOM 657 CA ARG A 42 -5.212 3.733 0.673 1.00 0.55 C ATOM 658 C ARG A 42 -4.343 2.737 1.358 1.00 0.46 C ATOM 659 O ARG A 42 -4.668 1.584 1.639 1.00 0.52 O ATOM 660 CB ARG A 42 -5.890 4.590 1.756 1.00 0.73 C ATOM 661 CG ARG A 42 -5.488 6.054 1.563 1.00 1.04 C ATOM 662 CD ARG A 42 -6.077 6.929 2.672 1.00 1.28 C ATOM 663 NE ARG A 42 -5.899 8.362 2.306 1.00 1.69 N ATOM 664 CZ ARG A 42 -6.409 9.388 3.049 1.00 2.19 C ATOM 665 NH1 ARG A 42 -7.298 9.160 4.060 1.00 2.34 N ATOM 666 NH2 ARG A 42 -5.834 10.618 2.909 1.00 2.78 N ATOM 0 H ARG A 42 -6.473 2.267 0.138 1.00 0.47 H new ATOM 0 HA ARG A 42 -4.603 4.379 0.040 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -6.973 4.486 1.693 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.594 4.247 2.747 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -4.401 6.141 1.563 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.836 6.406 0.592 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.135 6.704 2.807 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -5.582 6.718 3.620 1.00 1.28 H new ATOM 0 HE ARG A 42 -5.372 8.587 1.462 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -7.594 8.208 4.273 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -7.666 9.942 4.602 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -5.052 10.745 2.267 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -6.186 11.410 3.447 1.00 2.78 H new ATOM 680 N LEU A 43 -3.131 3.170 1.751 1.00 0.46 N ATOM 681 CA LEU A 43 -2.162 2.401 2.469 1.00 0.42 C ATOM 682 C LEU A 43 -1.911 2.982 3.818 1.00 0.43 C ATOM 683 O LEU A 43 -1.835 4.202 3.957 1.00 0.55 O ATOM 684 CB LEU A 43 -0.850 2.233 1.682 1.00 0.55 C ATOM 685 CG LEU A 43 -0.932 1.205 0.542 1.00 0.65 C ATOM 686 CD1 LEU A 43 0.289 1.291 -0.389 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.136 -0.262 0.960 1.00 1.12 C ATOM 0 H LEU A 43 -2.808 4.117 1.554 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.581 1.403 2.601 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.561 3.199 1.267 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.061 1.934 2.371 1.00 0.55 H new ATOM 0 HG LEU A 43 -1.844 1.497 0.022 1.00 0.65 H new ATOM 0 HD11 LEU A 43 0.195 0.549 -1.182 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.342 2.287 -0.828 1.00 1.17 H new ATOM 0 HD13 LEU A 43 1.197 1.098 0.183 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.178 -0.891 0.071 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.305 -0.580 1.590 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.069 -0.356 1.515 1.00 1.12 H new ATOM 699 N ILE A 44 -1.922 2.111 4.842 1.00 0.42 N ATOM 700 CA ILE A 44 -1.728 2.521 6.198 1.00 0.46 C ATOM 701 C ILE A 44 -0.394 2.017 6.628 1.00 0.42 C ATOM 702 O ILE A 44 -0.123 0.823 6.518 1.00 0.53 O ATOM 703 CB ILE A 44 -2.869 2.165 7.106 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.071 3.097 6.884 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.361 2.303 8.551 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.243 2.908 7.846 1.00 1.27 C ATOM 0 H ILE A 44 -2.068 1.108 4.728 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.728 3.609 6.267 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.205 1.149 6.899 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -3.726 4.128 6.959 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.434 2.955 5.866 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.164 2.052 9.244 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.521 1.626 8.708 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.038 3.329 8.727 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.034 3.616 7.599 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.625 1.891 7.758 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.907 3.082 8.868 1.00 1.27 H new ATOM 718 N PHE A 45 0.556 2.848 7.092 1.00 0.42 N ATOM 719 CA PHE A 45 1.766 2.252 7.566 1.00 0.46 C ATOM 720 C PHE A 45 2.183 3.132 8.693 1.00 0.68 C ATOM 721 O PHE A 45 2.063 4.351 8.583 1.00 1.50 O ATOM 722 CB PHE A 45 2.844 2.021 6.493 1.00 0.56 C ATOM 723 CG PHE A 45 4.133 1.566 7.085 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.221 0.237 7.426 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.238 2.383 7.139 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.399 -0.258 7.932 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.410 1.897 7.667 1.00 1.33 C ATOM 728 CZ PHE A 45 6.492 0.571 8.021 1.00 1.02 C ATOM 0 H PHE A 45 0.499 3.865 7.139 1.00 0.42 H new ATOM 0 HA PHE A 45 1.605 1.225 7.892 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.491 1.277 5.779 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.006 2.945 5.938 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.369 -0.414 7.297 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.185 3.397 6.770 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.465 -1.286 8.256 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.259 2.551 7.803 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.432 0.174 8.375 1.00 1.02 H new ATOM 738 N ALA A 46 2.712 2.611 9.815 1.00 0.81 N ATOM 739 CA ALA A 46 3.125 3.217 11.043 1.00 0.96 C ATOM 740 C ALA A 46 2.008 3.733 11.885 1.00 0.97 C ATOM 741 O ALA A 46 2.262 4.570 12.749 1.00 1.21 O ATOM 742 CB ALA A 46 4.140 4.331 10.739 1.00 1.20 C ATOM 0 H ALA A 46 2.872 1.605 9.860 1.00 0.81 H new ATOM 0 HA ALA A 46 3.584 2.430 11.641 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.459 4.797 11.671 1.00 1.20 H new ATOM 0 HB2 ALA A 46 5.006 3.906 10.231 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.676 5.081 10.099 1.00 1.20 H new ATOM 748 N GLY A 47 0.752 3.347 11.597 1.00 0.99 N ATOM 749 CA GLY A 47 -0.439 3.870 12.190 1.00 1.10 C ATOM 750 C GLY A 47 -1.204 4.832 11.348 1.00 1.03 C ATOM 751 O GLY A 47 -2.431 4.848 11.426 1.00 1.30 O ATOM 0 H GLY A 47 0.557 2.623 10.905 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.094 3.037 12.445 1.00 1.10 H new ATOM 0 HA3 GLY A 47 -0.173 4.364 13.125 1.00 1.10 H new ATOM 755 N LYS A 48 -0.573 5.621 10.460 1.00 0.98 N ATOM 756 CA LYS A 48 -1.158 6.616 9.614 1.00 1.05 C ATOM 757 C LYS A 48 -1.369 6.207 8.197 1.00 0.84 C ATOM 758 O LYS A 48 -0.575 5.424 7.677 1.00 0.81 O ATOM 759 CB LYS A 48 -0.353 7.919 9.740 1.00 1.42 C ATOM 760 CG LYS A 48 1.064 7.968 9.162 1.00 1.61 C ATOM 761 CD LYS A 48 1.783 9.300 9.382 1.00 1.87 C ATOM 762 CE LYS A 48 3.197 9.430 8.811 1.00 2.22 C ATOM 763 NZ LYS A 48 4.066 8.365 9.361 1.00 2.55 N ATOM 0 H LYS A 48 0.436 5.556 10.323 1.00 0.98 H new ATOM 0 HA LYS A 48 -2.176 6.773 9.972 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -0.931 8.712 9.265 1.00 1.42 H new ATOM 0 HB3 LYS A 48 -0.286 8.165 10.800 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.655 7.170 9.611 1.00 1.61 H new ATOM 0 HG3 LYS A 48 1.015 7.766 8.092 1.00 1.61 H new ATOM 0 HD2 LYS A 48 1.170 10.091 8.951 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.833 9.485 10.455 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.167 9.360 7.724 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.608 10.409 9.056 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.043 8.511 9.035 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.039 8.397 10.400 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 3.727 7.437 9.035 1.00 2.55 H new ATOM 777 N GLN A 49 -2.327 6.885 7.541 1.00 0.84 N ATOM 778 CA GLN A 49 -2.546 6.852 6.128 1.00 0.80 C ATOM 779 C GLN A 49 -1.504 7.580 5.350 1.00 0.72 C ATOM 780 O GLN A 49 -1.037 8.597 5.861 1.00 0.83 O ATOM 781 CB GLN A 49 -3.908 7.539 5.932 1.00 1.03 C ATOM 782 CG GLN A 49 -5.027 6.753 6.617 1.00 1.67 C ATOM 783 CD GLN A 49 -6.492 7.149 6.500 1.00 1.92 C ATOM 784 OE1 GLN A 49 -7.248 6.758 5.612 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.919 7.911 7.543 1.00 2.48 N ATOM 0 H GLN A 49 -2.988 7.492 8.026 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.510 5.825 5.765 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.870 8.550 6.337 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.123 7.630 4.867 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.952 5.726 6.259 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.792 6.738 7.681 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -6.257 8.214 8.258 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.901 8.180 7.610 1.00 2.48 H new ATOM 794 N LEU A 50 -0.957 7.067 4.233 1.00 0.69 N ATOM 795 CA LEU A 50 0.099 7.652 3.466 1.00 0.66 C ATOM 796 C LEU A 50 -0.401 8.577 2.410 1.00 0.72 C ATOM 797 O LEU A 50 -1.463 8.375 1.823 1.00 0.90 O ATOM 798 CB LEU A 50 0.999 6.587 2.818 1.00 0.65 C ATOM 799 CG LEU A 50 1.558 5.598 3.854 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.143 4.349 3.172 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.621 6.163 4.812 1.00 0.74 C ATOM 0 H LEU A 50 -1.276 6.182 3.839 1.00 0.69 H new ATOM 0 HA LEU A 50 0.686 8.230 4.180 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.430 6.041 2.065 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.825 7.076 2.301 1.00 0.65 H new ATOM 0 HG LEU A 50 0.687 5.353 4.462 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.530 3.668 3.930 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.363 3.848 2.599 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.951 4.645 2.503 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.945 5.381 5.499 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.476 6.518 4.238 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.196 6.991 5.380 1.00 0.74 H new ATOM 813 N GLU A 51 0.323 9.667 2.100 1.00 0.70 N ATOM 814 CA GLU A 51 0.002 10.539 1.014 1.00 0.76 C ATOM 815 C GLU A 51 0.302 9.907 -0.303 1.00 0.77 C ATOM 816 O GLU A 51 1.327 9.236 -0.406 1.00 1.23 O ATOM 817 CB GLU A 51 0.788 11.859 1.071 1.00 0.88 C ATOM 818 CG GLU A 51 0.129 12.753 2.124 1.00 1.35 C ATOM 819 CD GLU A 51 0.892 13.889 2.789 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.948 14.312 2.248 1.00 1.89 O ATOM 821 OE2 GLU A 51 0.484 14.369 3.880 1.00 1.94 O ATOM 0 H GLU A 51 1.154 9.949 2.619 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.065 10.739 1.112 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.831 11.672 1.328 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.783 12.349 0.097 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.754 13.193 1.659 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.223 12.098 2.921 1.00 1.35 H new ATOM 828 N ASP A 52 -0.493 10.010 -1.383 1.00 0.66 N ATOM 829 CA ASP A 52 -0.493 9.321 -2.637 1.00 0.65 C ATOM 830 C ASP A 52 0.636 9.527 -3.587 1.00 0.60 C ATOM 831 O ASP A 52 1.475 8.681 -3.891 1.00 0.62 O ATOM 832 CB ASP A 52 -1.871 9.477 -3.302 1.00 0.81 C ATOM 833 CG ASP A 52 -2.909 9.019 -2.288 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.905 7.773 -2.100 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.789 9.773 -1.794 1.00 1.56 O ATOM 0 H ASP A 52 -1.256 10.687 -1.366 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.295 8.286 -2.359 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -2.045 10.514 -3.590 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.930 8.879 -4.211 1.00 0.81 H new ATOM 840 N GLY A 53 0.869 10.803 -3.945 1.00 0.68 N ATOM 841 CA GLY A 53 1.975 11.166 -4.775 1.00 0.73 C ATOM 842 C GLY A 53 3.287 11.358 -4.098 1.00 0.72 C ATOM 843 O GLY A 53 4.109 12.176 -4.508 1.00 0.97 O ATOM 0 H GLY A 53 0.286 11.589 -3.657 1.00 0.68 H new ATOM 0 HA2 GLY A 53 2.095 10.396 -5.537 1.00 0.73 H new ATOM 0 HA3 GLY A 53 1.722 12.091 -5.294 1.00 0.73 H new ATOM 847 N ARG A 54 3.626 10.554 -3.074 1.00 0.64 N ATOM 848 CA ARG A 54 4.902 10.485 -2.433 1.00 0.63 C ATOM 849 C ARG A 54 5.496 9.145 -2.701 1.00 0.59 C ATOM 850 O ARG A 54 4.813 8.172 -3.018 1.00 0.62 O ATOM 851 CB ARG A 54 4.691 10.710 -0.927 1.00 0.69 C ATOM 852 CG ARG A 54 4.552 12.161 -0.461 1.00 0.82 C ATOM 853 CD ARG A 54 4.611 12.287 1.063 1.00 1.18 C ATOM 854 NE ARG A 54 4.367 13.717 1.405 1.00 1.50 N ATOM 855 CZ ARG A 54 5.237 14.768 1.419 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.569 14.739 1.124 1.00 2.49 N ATOM 857 NH2 ARG A 54 4.752 15.967 1.858 1.00 2.48 N ATOM 0 H ARG A 54 2.956 9.903 -2.664 1.00 0.64 H new ATOM 0 HA ARG A 54 5.584 11.246 -2.813 1.00 0.63 H new ATOM 0 HB2 ARG A 54 3.795 10.168 -0.624 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.530 10.261 -0.395 1.00 0.69 H new ATOM 0 HG2 ARG A 54 5.347 12.761 -0.904 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.607 12.568 -0.821 1.00 0.82 H new ATOM 0 HD2 ARG A 54 3.861 11.648 1.530 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.583 11.964 1.437 1.00 1.18 H new ATOM 0 HE ARG A 54 3.408 13.943 1.667 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.013 13.860 0.858 1.00 2.49 H new ATOM 0 HH12 ARG A 54 7.120 15.596 1.170 1.00 2.49 H new ATOM 0 HH21 ARG A 54 3.780 16.046 2.156 1.00 2.48 H new ATOM 0 HH22 ARG A 54 5.362 16.784 1.888 1.00 2.48 H new ATOM 871 N THR A 55 6.827 9.049 -2.532 1.00 0.63 N ATOM 872 CA THR A 55 7.736 7.956 -2.683 1.00 0.61 C ATOM 873 C THR A 55 7.845 7.157 -1.430 1.00 0.59 C ATOM 874 O THR A 55 7.725 7.720 -0.343 1.00 0.64 O ATOM 875 CB THR A 55 9.020 8.170 -3.430 1.00 0.68 C ATOM 876 OG1 THR A 55 9.886 9.079 -2.765 1.00 0.75 O ATOM 877 CG2 THR A 55 8.805 8.703 -4.857 1.00 0.76 C ATOM 0 H THR A 55 7.342 9.880 -2.241 1.00 0.63 H new ATOM 0 HA THR A 55 7.246 7.336 -3.434 1.00 0.61 H new ATOM 0 HB THR A 55 9.473 7.180 -3.475 1.00 0.68 H new ATOM 0 HG1 THR A 55 10.670 8.597 -2.429 1.00 0.75 H new ATOM 0 HG21 THR A 55 9.771 8.837 -5.345 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.207 7.991 -5.425 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.285 9.660 -4.813 1.00 0.76 H new ATOM 885 N LEU A 56 8.042 5.829 -1.520 1.00 0.58 N ATOM 886 CA LEU A 56 8.323 5.019 -0.375 1.00 0.59 C ATOM 887 C LEU A 56 9.500 5.460 0.426 1.00 0.64 C ATOM 888 O LEU A 56 9.474 5.314 1.647 1.00 0.70 O ATOM 889 CB LEU A 56 8.692 3.602 -0.841 1.00 0.60 C ATOM 890 CG LEU A 56 7.536 2.747 -1.384 1.00 0.63 C ATOM 891 CD1 LEU A 56 8.030 1.817 -2.505 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.826 1.983 -0.253 1.00 1.03 C ATOM 0 H LEU A 56 8.006 5.311 -2.398 1.00 0.58 H new ATOM 0 HA LEU A 56 7.423 5.084 0.237 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.453 3.683 -1.617 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.146 3.073 -0.003 1.00 0.60 H new ATOM 0 HG LEU A 56 6.791 3.411 -1.822 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.197 1.220 -2.876 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.440 2.415 -3.319 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.804 1.156 -2.115 1.00 1.05 H new ATOM 0 HD21 LEU A 56 6.014 1.388 -0.670 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.539 1.326 0.245 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.422 2.693 0.468 1.00 1.03 H new ATOM 904 N SER A 57 10.554 5.995 -0.213 1.00 0.68 N ATOM 905 CA SER A 57 11.773 6.512 0.328 1.00 0.75 C ATOM 906 C SER A 57 11.565 7.710 1.190 1.00 0.76 C ATOM 907 O SER A 57 12.171 7.826 2.255 1.00 0.84 O ATOM 908 CB SER A 57 12.701 6.912 -0.832 1.00 0.84 C ATOM 909 OG SER A 57 12.124 7.780 -1.797 1.00 1.19 O ATOM 0 H SER A 57 10.548 6.073 -1.230 1.00 0.68 H new ATOM 0 HA SER A 57 12.207 5.727 0.947 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.587 7.393 -0.418 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.037 6.006 -1.336 1.00 0.84 H new ATOM 0 HG SER A 57 12.784 7.981 -2.493 1.00 1.19 H new ATOM 915 N ASP A 58 10.570 8.548 0.851 1.00 0.75 N ATOM 916 CA ASP A 58 10.202 9.724 1.579 1.00 0.78 C ATOM 917 C ASP A 58 9.638 9.442 2.928 1.00 0.77 C ATOM 918 O ASP A 58 9.979 10.093 3.915 1.00 0.86 O ATOM 919 CB ASP A 58 9.287 10.569 0.677 1.00 0.83 C ATOM 920 CG ASP A 58 9.048 12.036 1.004 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.613 12.630 1.960 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.127 12.560 0.322 1.00 1.86 O ATOM 0 H ASP A 58 9.991 8.398 0.025 1.00 0.75 H new ATOM 0 HA ASP A 58 11.097 10.300 1.815 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.694 10.523 -0.333 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.314 10.079 0.651 1.00 0.83 H new ATOM 927 N TYR A 59 8.855 8.353 3.024 1.00 0.72 N ATOM 928 CA TYR A 59 8.296 7.848 4.239 1.00 0.73 C ATOM 929 C TYR A 59 9.271 6.945 4.913 1.00 0.76 C ATOM 930 O TYR A 59 9.059 6.592 6.072 1.00 0.89 O ATOM 931 CB TYR A 59 7.041 7.000 3.967 1.00 0.73 C ATOM 932 CG TYR A 59 5.810 7.828 3.819 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.264 8.417 4.935 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.322 8.205 2.590 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.110 9.162 4.888 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.236 9.043 2.493 1.00 0.70 C ATOM 937 CZ TYR A 59 3.671 9.544 3.642 1.00 0.74 C ATOM 938 OH TYR A 59 2.573 10.428 3.588 1.00 0.86 O ATOM 0 H TYR A 59 8.598 7.795 2.210 1.00 0.72 H new ATOM 0 HA TYR A 59 8.049 8.712 4.856 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.192 6.415 3.060 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.902 6.292 4.784 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.761 8.289 5.885 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.797 7.839 1.691 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.574 9.434 5.785 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.832 9.304 1.526 1.00 0.70 H new ATOM 0 HH TYR A 59 2.897 11.353 3.593 1.00 0.86 H new ATOM 948 N ASN A 60 10.402 6.694 4.230 1.00 0.74 N ATOM 949 CA ASN A 60 11.505 5.883 4.645 1.00 0.79 C ATOM 950 C ASN A 60 11.205 4.448 4.910 1.00 0.75 C ATOM 951 O ASN A 60 11.691 3.740 5.789 1.00 0.86 O ATOM 952 CB ASN A 60 12.093 6.499 5.926 1.00 0.95 C ATOM 953 CG ASN A 60 13.584 6.210 6.026 1.00 1.25 C ATOM 954 OD1 ASN A 60 14.315 6.166 5.038 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.914 5.781 7.273 1.00 1.83 N ATOM 0 H ASN A 60 10.557 7.095 3.305 1.00 0.74 H new ATOM 0 HA ASN A 60 12.196 5.878 3.802 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.925 7.576 5.928 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.580 6.095 6.799 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.836 5.382 7.448 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.239 5.858 8.034 1.00 1.83 H new ATOM 962 N ILE A 61 10.328 3.864 4.074 1.00 0.67 N ATOM 963 CA ILE A 61 9.806 2.532 4.099 1.00 0.65 C ATOM 964 C ILE A 61 10.847 1.578 3.624 1.00 0.66 C ATOM 965 O ILE A 61 11.495 1.698 2.586 1.00 0.75 O ATOM 966 CB ILE A 61 8.468 2.472 3.426 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.362 3.280 4.125 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.100 0.998 3.184 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.121 3.607 3.297 1.00 0.82 C ATOM 0 H ILE A 61 9.942 4.390 3.290 1.00 0.67 H new ATOM 0 HA ILE A 61 9.585 2.208 5.116 1.00 0.65 H new ATOM 0 HB ILE A 61 8.553 2.978 2.464 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.045 2.727 5.009 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.795 4.218 4.474 1.00 0.70 H new ATOM 0 HG21 ILE A 61 7.128 0.941 2.694 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.854 0.534 2.548 1.00 0.72 H new ATOM 0 HG23 ILE A 61 8.057 0.472 4.138 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.419 4.179 3.904 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.410 4.195 2.426 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.648 2.681 2.970 1.00 0.82 H new ATOM 981 N GLN A 62 11.147 0.556 4.447 1.00 0.67 N ATOM 982 CA GLN A 62 12.160 -0.419 4.188 1.00 0.70 C ATOM 983 C GLN A 62 11.588 -1.681 3.640 1.00 0.62 C ATOM 984 O GLN A 62 10.378 -1.853 3.502 1.00 0.64 O ATOM 985 CB GLN A 62 13.027 -0.606 5.444 1.00 0.85 C ATOM 986 CG GLN A 62 13.551 0.713 6.014 1.00 1.27 C ATOM 987 CD GLN A 62 14.488 1.496 5.107 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.575 1.036 4.759 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.209 2.802 4.846 1.00 2.16 N ATOM 0 H GLN A 62 10.662 0.403 5.331 1.00 0.67 H new ATOM 0 HA GLN A 62 12.821 -0.060 3.399 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.443 -1.118 6.208 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.872 -1.251 5.202 1.00 0.85 H new ATOM 0 HG2 GLN A 62 12.698 1.346 6.259 1.00 1.27 H new ATOM 0 HG3 GLN A 62 14.071 0.503 6.949 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.312 3.198 5.128 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.896 3.385 4.368 1.00 2.16 H new ATOM 998 N LYS A 63 12.473 -2.676 3.454 1.00 0.64 N ATOM 999 CA LYS A 63 12.093 -3.976 2.992 1.00 0.62 C ATOM 1000 C LYS A 63 11.335 -4.719 4.036 1.00 0.59 C ATOM 1001 O LYS A 63 11.424 -4.497 5.242 1.00 0.66 O ATOM 1002 CB LYS A 63 13.351 -4.704 2.488 1.00 0.74 C ATOM 1003 CG LYS A 63 14.140 -5.468 3.553 1.00 0.89 C ATOM 1004 CD LYS A 63 15.192 -6.353 2.882 1.00 1.11 C ATOM 1005 CE LYS A 63 16.349 -6.758 3.799 1.00 1.47 C ATOM 1006 NZ LYS A 63 17.356 -7.625 3.147 1.00 2.12 N ATOM 0 H LYS A 63 13.473 -2.576 3.628 1.00 0.64 H new ATOM 0 HA LYS A 63 11.401 -3.899 2.153 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.056 -5.405 1.707 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.013 -3.972 2.026 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.622 -4.767 4.234 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.464 -6.080 4.151 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.707 -7.255 2.508 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.596 -5.826 2.017 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.842 -5.857 4.165 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.946 -7.277 4.669 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.107 -7.857 3.828 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.901 -8.501 2.821 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.769 -7.126 2.333 1.00 2.12 H new ATOM 1020 N GLU A 64 10.595 -5.752 3.595 1.00 0.57 N ATOM 1021 CA GLU A 64 9.777 -6.642 4.360 1.00 0.58 C ATOM 1022 C GLU A 64 8.885 -6.057 5.401 1.00 0.56 C ATOM 1023 O GLU A 64 8.771 -6.608 6.495 1.00 0.70 O ATOM 1024 CB GLU A 64 10.544 -7.912 4.760 1.00 0.72 C ATOM 1025 CG GLU A 64 11.429 -8.466 3.641 1.00 0.96 C ATOM 1026 CD GLU A 64 11.981 -9.874 3.800 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.548 -10.653 4.690 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.876 -10.198 2.974 1.00 1.69 O ATOM 0 H GLU A 64 10.569 -5.985 2.602 1.00 0.57 H new ATOM 0 HA GLU A 64 8.999 -6.952 3.662 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.164 -7.694 5.629 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.830 -8.679 5.062 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.855 -8.435 2.715 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.273 -7.788 3.516 1.00 0.96 H new ATOM 1035 N SER A 65 8.170 -5.019 4.932 1.00 0.51 N ATOM 1036 CA SER A 65 7.308 -4.243 5.768 1.00 0.51 C ATOM 1037 C SER A 65 5.918 -4.621 5.389 1.00 0.43 C ATOM 1038 O SER A 65 5.641 -4.919 4.228 1.00 0.50 O ATOM 1039 CB SER A 65 7.512 -2.720 5.680 1.00 0.65 C ATOM 1040 OG SER A 65 8.846 -2.466 6.092 1.00 1.04 O ATOM 0 H SER A 65 8.190 -4.714 3.959 1.00 0.51 H new ATOM 0 HA SER A 65 7.538 -4.467 6.810 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.346 -2.365 4.663 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.802 -2.196 6.320 1.00 0.65 H new ATOM 0 HG SER A 65 9.397 -2.263 5.308 1.00 1.04 H new ATOM 1046 N THR A 66 5.047 -4.654 6.415 1.00 0.45 N ATOM 1047 CA THR A 66 3.679 -5.032 6.248 1.00 0.45 C ATOM 1048 C THR A 66 2.839 -3.812 6.404 1.00 0.43 C ATOM 1049 O THR A 66 2.661 -3.293 7.504 1.00 0.58 O ATOM 1050 CB THR A 66 3.363 -6.171 7.172 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.273 -7.212 6.849 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.989 -6.700 6.731 1.00 0.78 C ATOM 0 H THR A 66 5.297 -4.414 7.374 1.00 0.45 H new ATOM 0 HA THR A 66 3.462 -5.418 5.252 1.00 0.45 H new ATOM 0 HB THR A 66 3.402 -5.876 8.221 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.107 -7.983 7.430 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.699 -7.536 7.368 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.248 -5.905 6.817 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.043 -7.035 5.695 1.00 0.78 H new ATOM 1060 N LEU A 67 2.341 -3.262 5.282 1.00 0.38 N ATOM 1061 CA LEU A 67 1.419 -2.193 5.057 1.00 0.38 C ATOM 1062 C LEU A 67 0.058 -2.801 5.075 1.00 0.37 C ATOM 1063 O LEU A 67 0.008 -4.026 4.984 1.00 0.50 O ATOM 1064 CB LEU A 67 1.650 -1.370 3.779 1.00 0.46 C ATOM 1065 CG LEU A 67 3.083 -0.813 3.786 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.082 -1.681 3.004 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.047 0.552 3.076 1.00 1.31 C ATOM 0 H LEU A 67 2.643 -3.639 4.384 1.00 0.38 H new ATOM 0 HA LEU A 67 1.559 -1.454 5.846 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.494 -1.993 2.898 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.930 -0.553 3.723 1.00 0.46 H new ATOM 0 HG LEU A 67 3.409 -0.770 4.825 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.072 -1.228 3.051 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.118 -2.679 3.442 1.00 1.40 H new ATOM 0 HD13 LEU A 67 3.765 -1.753 1.964 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.049 0.981 3.061 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.693 0.421 2.054 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.374 1.222 3.610 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.963 -1.962 5.330 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.278 -2.503 5.488 1.00 0.37 C ATOM 1081 C HIS A 68 -3.037 -1.796 4.417 1.00 0.35 C ATOM 1082 O HIS A 68 -2.814 -0.609 4.182 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.814 -2.069 6.862 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.868 -2.294 8.003 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.995 -1.342 8.491 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.878 -3.294 8.925 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.395 -1.857 9.598 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.905 -3.043 9.871 1.00 1.51 N ATOM 0 H HIS A 68 -0.886 -0.949 5.424 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.337 -3.590 5.426 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -3.066 -1.009 6.820 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.739 -2.609 7.063 1.00 0.49 H new ATOM 0 HD1 HIS A 68 -0.830 -0.418 8.093 1.00 1.35 H new ATOM 0 HD2 HIS A 68 -2.541 -4.147 8.918 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.382 -1.369 10.168 1.00 1.41 H new ATOM 1096 N LEU A 69 -3.985 -2.481 3.754 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.741 -1.855 2.714 1.00 0.38 C ATOM 1098 C LEU A 69 -6.046 -1.401 3.270 1.00 0.41 C ATOM 1099 O LEU A 69 -6.680 -2.270 3.867 1.00 0.56 O ATOM 1100 CB LEU A 69 -5.032 -2.862 1.589 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.955 -2.342 0.474 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.313 -1.075 -0.117 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -6.081 -3.421 -0.614 1.00 1.14 C ATOM 0 H LEU A 69 -4.226 -3.456 3.934 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.169 -1.015 2.321 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.086 -3.169 1.143 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.482 -3.753 2.027 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.947 -2.113 0.863 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.947 -0.683 -0.912 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.205 -0.323 0.665 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.332 -1.320 -0.523 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.734 -3.061 -1.409 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -5.095 -3.640 -1.025 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -6.503 -4.328 -0.180 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.491 -0.144 3.090 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.817 0.245 3.456 1.00 0.56 C ATOM 1117 C VAL A 70 -8.399 0.940 2.274 1.00 0.55 C ATOM 1118 O VAL A 70 -7.725 1.317 1.317 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.875 0.963 4.772 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -7.134 0.159 5.855 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.107 2.288 4.627 1.00 0.97 C ATOM 0 H VAL A 70 -5.928 0.606 2.689 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.452 -0.613 3.676 1.00 0.56 H new ATOM 0 HB VAL A 70 -8.920 1.106 5.046 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -7.185 0.693 6.804 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -7.600 -0.820 5.964 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -6.091 0.034 5.565 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.135 2.830 5.572 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.071 2.081 4.358 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -7.570 2.894 3.848 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.723 1.183 2.286 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.368 1.791 1.164 1.00 0.84 C ATOM 1133 C LEU A 71 -10.817 3.142 1.606 1.00 0.85 C ATOM 1134 O LEU A 71 -11.215 3.337 2.753 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.381 0.820 0.538 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.842 -0.476 -0.091 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.072 -1.314 -0.481 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.890 -0.347 -1.293 1.00 2.78 C ATOM 0 H LEU A 71 -10.342 0.960 3.066 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.721 1.983 0.308 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.100 0.543 1.309 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.932 1.361 -0.231 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.202 -0.936 0.662 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.746 -2.250 -0.935 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.663 -1.529 0.409 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.680 -0.758 -1.194 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.592 -1.340 -1.630 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.397 0.174 -2.105 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.005 0.216 -0.997 1.00 2.78 H new ATOM 1150 N ARG A 72 -10.739 4.111 0.676 1.00 0.92 N ATOM 1151 CA ARG A 72 -11.184 5.449 0.916 1.00 1.10 C ATOM 1152 C ARG A 72 -12.502 5.665 0.256 1.00 1.35 C ATOM 1153 O ARG A 72 -12.571 5.921 -0.946 1.00 1.56 O ATOM 1154 CB ARG A 72 -10.171 6.472 0.373 1.00 1.34 C ATOM 1155 CG ARG A 72 -10.487 7.909 0.792 1.00 1.65 C ATOM 1156 CD ARG A 72 -9.419 8.911 0.347 1.00 1.99 C ATOM 1157 NE ARG A 72 -9.598 10.104 1.221 1.00 2.54 N ATOM 1158 CZ ARG A 72 -8.938 11.292 1.096 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -7.818 11.350 0.318 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -9.426 12.441 1.647 1.00 3.75 N ATOM 0 H ARG A 72 -10.360 3.963 -0.259 1.00 0.92 H new ATOM 0 HA ARG A 72 -11.279 5.589 1.993 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -9.173 6.208 0.724 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.152 6.413 -0.715 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.449 8.201 0.371 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -10.588 7.951 1.877 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -8.419 8.492 0.456 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.542 9.173 -0.704 1.00 1.99 H new ATOM 0 HE ARG A 72 -10.274 10.026 1.981 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -7.485 10.513 -0.160 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -7.314 12.231 0.215 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -10.303 12.425 2.167 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -8.913 13.316 1.539 1.00 3.75 H new ATOM 1174 N LEU A 73 -13.603 5.487 1.006 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.001 5.694 0.786 1.00 1.93 C ATOM 1176 C LEU A 73 -15.469 6.905 1.517 1.00 2.13 C ATOM 1177 O LEU A 73 -14.732 7.584 2.230 1.00 2.57 O ATOM 1178 CB LEU A 73 -15.832 4.443 1.116 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.100 3.099 0.970 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -16.148 2.033 1.336 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -14.818 2.781 -0.508 1.00 3.14 C ATOM 0 H LEU A 73 -13.475 5.126 1.951 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.153 5.874 -0.278 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.194 4.529 2.141 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -16.709 4.430 0.469 1.00 2.23 H new ATOM 0 HG LEU A 73 -14.184 3.123 1.561 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -15.702 1.042 1.256 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -16.491 2.195 2.358 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -16.995 2.106 0.654 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.300 1.825 -0.582 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -15.760 2.726 -1.054 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -14.195 3.566 -0.937 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.782 7.196 1.461 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.403 8.145 2.332 1.00 2.55 C ATOM 1195 C ARG A 74 -17.698 7.521 3.654 1.00 2.58 C ATOM 1196 O ARG A 74 -18.153 6.391 3.827 1.00 3.08 O ATOM 1197 CB ARG A 74 -18.625 8.848 1.720 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.272 9.504 0.384 1.00 4.01 C ATOM 1199 CD ARG A 74 -19.495 10.310 -0.061 1.00 4.67 C ATOM 1200 NE ARG A 74 -20.486 9.385 -0.678 1.00 5.36 N ATOM 1201 CZ ARG A 74 -21.550 8.763 -0.093 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -22.084 9.115 1.114 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -22.075 7.606 -0.592 1.00 6.80 N ATOM 0 H ARG A 74 -17.424 6.763 0.797 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.684 8.949 2.488 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -19.428 8.126 1.573 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -18.998 9.603 2.412 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.402 10.152 0.491 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.017 8.749 -0.360 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -19.939 10.823 0.792 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -19.200 11.078 -0.776 1.00 4.67 H new ATOM 0 HE ARG A 74 -20.351 9.191 -1.670 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -21.685 9.891 1.641 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -22.882 8.601 1.488 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -21.671 7.181 -1.427 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -22.871 7.166 -0.130 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.325 8.250 4.720 1.00 2.73 N ATOM 1218 CA GLY A 75 -17.143 7.754 6.049 1.00 3.22 C ATOM 1219 C GLY A 75 -15.734 7.439 6.417 1.00 3.16 C ATOM 1220 O GLY A 75 -14.798 8.198 6.171 1.00 3.57 O ATOM 0 H GLY A 75 -17.139 9.250 4.649 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -17.530 8.492 6.752 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -17.744 6.853 6.170 1.00 3.22 H new ATOM 1224 N GLY A 76 -15.437 6.283 7.036 1.00 3.14 N ATOM 1225 CA GLY A 76 -14.150 5.910 7.535 1.00 3.37 C ATOM 1226 C GLY A 76 -14.123 4.545 8.208 1.00 3.48 C ATOM 1227 O GLY A 76 -13.049 4.346 8.834 1.00 3.87 O ATOM 1228 OXT GLY A 76 -15.084 3.730 8.206 1.00 3.70 O ATOM 0 H GLY A 76 -16.141 5.563 7.198 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -13.437 5.912 6.711 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -13.815 6.663 8.248 1.00 3.37 H new TER 1232 GLY A 76