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 22 THR OG1 : rot 180:sc= 0.133 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.128 X(o=0.26,f=0.0058) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.936 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 1 MET CE :methyl -174:sc= -0.222 (180deg=-0.284) USER MOD Single : A 1 MET N :NH3+ 165:sc= 1.1 (180deg=0.89) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 151:sc= 1.23 (180deg=0.986) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -77:sc= 0.389 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -151:sc= 1.38 (180deg=0.972) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 1.25 (180deg=1.16) USER MOD Single : A 31 GLN : amide:sc= -0.125 K(o=-0.12,f=-0.65) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 41 GLN : amide:sc= 1.34 K(o=1.3,f=-5.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0.674 K(o=0.67,f=-5.5!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.199 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -61:sc= 0.0381 USER MOD Single : A 60 ASN : amide:sc= -0.0899 X(o=-0.09,f=-0.0076) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 90:sc= 1.13 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.688 K(o=-0.69,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.649 5.919 -5.014 1.00 9.67 N ATOM 2 CA MET A 1 -11.254 6.725 -3.838 1.00 10.38 C ATOM 3 C MET A 1 -9.863 7.257 -3.898 1.00 9.62 C ATOM 4 O MET A 1 -8.971 6.823 -4.625 1.00 9.62 O ATOM 5 CB MET A 1 -11.465 5.994 -2.501 1.00 13.77 C ATOM 6 CG MET A 1 -10.643 4.706 -2.437 1.00 16.29 C ATOM 7 SD MET A 1 -11.186 3.531 -1.161 1.00 17.17 S ATOM 8 CE MET A 1 -9.897 2.252 -1.177 1.00 16.11 C ATOM 0 H1 MET A 1 -12.512 5.382 -4.793 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.830 6.549 -5.822 1.00 9.67 H new ATOM 0 H3 MET A 1 -10.883 5.258 -5.255 1.00 9.67 H new ATOM 0 HA MET A 1 -11.933 7.576 -3.882 1.00 10.38 H new ATOM 0 HB2 MET A 1 -11.183 6.649 -1.677 1.00 13.77 H new ATOM 0 HB3 MET A 1 -12.522 5.760 -2.375 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.685 4.214 -3.409 1.00 16.29 H new ATOM 0 HG3 MET A 1 -9.600 4.964 -2.256 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.185 1.437 -0.514 1.00 16.11 H new ATOM 0 HE2 MET A 1 -9.776 1.870 -2.191 1.00 16.11 H new ATOM 0 HE3 MET A 1 -8.955 2.681 -0.836 1.00 16.11 H new ATOM 20 N GLN A 2 -9.486 8.106 -2.926 1.00 9.27 N ATOM 21 CA GLN A 2 -8.153 8.523 -2.617 1.00 9.07 C ATOM 22 C GLN A 2 -7.635 7.863 -1.385 1.00 8.72 C ATOM 23 O GLN A 2 -8.257 7.938 -0.327 1.00 8.22 O ATOM 24 CB GLN A 2 -7.912 10.037 -2.495 1.00 14.46 C ATOM 25 CG GLN A 2 -8.245 10.777 -3.792 1.00 17.01 C ATOM 26 CD GLN A 2 -8.155 12.295 -3.714 1.00 20.10 C ATOM 27 OE1 GLN A 2 -7.379 12.847 -2.935 1.00 21.89 O ATOM 28 NE2 GLN A 2 -9.008 13.054 -4.453 1.00 19.49 N ATOM 0 H GLN A 2 -10.172 8.536 -2.305 1.00 9.27 H new ATOM 0 HA GLN A 2 -7.604 8.202 -3.502 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -8.520 10.437 -1.683 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -6.870 10.218 -2.232 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -7.570 10.429 -4.574 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -9.255 10.504 -4.098 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -9.656 12.608 -5.102 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -9.000 14.070 -4.358 1.00 19.49 H new ATOM 37 N ILE A 3 -6.437 7.258 -1.289 1.00 5.87 N ATOM 38 CA ILE A 3 -5.915 6.839 -0.026 1.00 5.07 C ATOM 39 C ILE A 3 -4.586 7.504 0.090 1.00 4.01 C ATOM 40 O ILE A 3 -3.936 7.958 -0.850 1.00 4.61 O ATOM 41 CB ILE A 3 -5.967 5.376 0.301 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.424 4.519 -0.855 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.440 5.007 0.550 1.00 5.58 C ATOM 44 CD1 ILE A 3 -3.939 4.163 -0.789 1.00 10.83 C ATOM 0 H ILE A 3 -5.831 7.059 -2.085 1.00 5.87 H new ATOM 0 HA ILE A 3 -6.583 7.160 0.773 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.349 5.182 1.178 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -5.997 3.593 -0.894 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.609 5.048 -1.790 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.514 3.947 0.791 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -7.827 5.596 1.382 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.024 5.217 -0.346 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -3.671 3.558 -1.655 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -3.345 5.077 -0.787 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -3.740 3.600 0.123 1.00 10.83 H new ATOM 56 N PHE A 4 -4.104 7.537 1.345 1.00 4.55 N ATOM 57 CA PHE A 4 -2.922 8.165 1.849 1.00 4.68 C ATOM 58 C PHE A 4 -1.951 7.073 2.141 1.00 5.30 C ATOM 59 O PHE A 4 -2.220 6.059 2.782 1.00 5.58 O ATOM 60 CB PHE A 4 -3.157 9.063 3.076 1.00 4.83 C ATOM 61 CG PHE A 4 -4.011 10.255 2.812 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.351 10.836 1.613 1.00 6.69 C ATOM 63 CD2 PHE A 4 -4.425 10.885 3.961 1.00 8.34 C ATOM 64 CE1 PHE A 4 -5.200 11.912 1.500 1.00 9.10 C ATOM 65 CE2 PHE A 4 -5.277 11.962 3.886 1.00 10.61 C ATOM 66 CZ PHE A 4 -5.637 12.490 2.668 1.00 8.90 C ATOM 0 H PHE A 4 -4.608 7.064 2.095 1.00 4.55 H new ATOM 0 HA PHE A 4 -2.538 8.855 1.097 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -3.619 8.468 3.864 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -2.192 9.399 3.455 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.927 10.424 0.709 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -4.081 10.534 4.923 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -5.510 12.287 0.536 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -5.668 12.398 4.794 1.00 10.61 H new ATOM 0 HZ PHE A 4 -6.268 13.366 2.629 1.00 8.90 H new ATOM 76 N VAL A 5 -0.718 7.195 1.617 1.00 4.44 N ATOM 77 CA VAL A 5 0.330 6.232 1.751 1.00 3.87 C ATOM 78 C VAL A 5 1.412 7.091 2.310 1.00 4.93 C ATOM 79 O VAL A 5 2.104 7.881 1.669 1.00 6.84 O ATOM 80 CB VAL A 5 0.840 5.755 0.424 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.914 4.705 0.756 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.362 5.144 -0.316 1.00 9.13 C ATOM 0 H VAL A 5 -0.438 8.010 1.071 1.00 4.44 H new ATOM 0 HA VAL A 5 0.017 5.356 2.319 1.00 3.87 H new ATOM 0 HB VAL A 5 1.272 6.531 -0.208 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.334 4.309 -0.169 1.00 5.28 H new ATOM 0 HG12 VAL A 5 2.705 5.168 1.345 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.464 3.893 1.327 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.042 4.780 -1.292 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.764 4.315 0.266 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.133 5.903 -0.447 1.00 9.13 H new ATOM 92 N LYS A 6 1.696 6.969 3.619 1.00 6.04 N ATOM 93 CA LYS A 6 2.712 7.558 4.435 1.00 6.12 C ATOM 94 C LYS A 6 3.914 6.679 4.408 1.00 6.57 C ATOM 95 O LYS A 6 3.832 5.519 4.006 1.00 5.76 O ATOM 96 CB LYS A 6 2.217 7.840 5.863 1.00 7.45 C ATOM 97 CG LYS A 6 2.907 8.933 6.683 1.00 11.12 C ATOM 98 CD LYS A 6 1.937 9.508 7.717 1.00 14.54 C ATOM 99 CE LYS A 6 2.477 10.627 8.609 1.00 18.84 C ATOM 100 NZ LYS A 6 1.420 11.232 9.449 1.00 20.55 N ATOM 0 H LYS A 6 1.114 6.356 4.190 1.00 6.04 H new ATOM 0 HA LYS A 6 2.981 8.534 4.030 1.00 6.12 H new ATOM 0 HB2 LYS A 6 1.159 8.093 5.801 1.00 7.45 H new ATOM 0 HB3 LYS A 6 2.290 6.910 6.427 1.00 7.45 H new ATOM 0 HG2 LYS A 6 3.784 8.523 7.184 1.00 11.12 H new ATOM 0 HG3 LYS A 6 3.259 9.726 6.023 1.00 11.12 H new ATOM 0 HD2 LYS A 6 1.060 9.884 7.190 1.00 14.54 H new ATOM 0 HD3 LYS A 6 1.599 8.694 8.358 1.00 14.54 H new ATOM 0 HE2 LYS A 6 3.265 10.230 9.249 1.00 18.84 H new ATOM 0 HE3 LYS A 6 2.930 11.399 7.987 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.832 11.985 10.036 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.680 11.634 8.839 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.004 10.503 10.063 1.00 20.55 H new ATOM 114 N THR A 7 5.116 7.151 4.786 1.00 7.41 N ATOM 115 CA THR A 7 6.286 6.338 4.911 1.00 7.48 C ATOM 116 C THR A 7 6.456 6.089 6.370 1.00 8.75 C ATOM 117 O THR A 7 5.435 6.205 7.046 1.00 8.58 O ATOM 118 CB THR A 7 7.545 7.046 4.508 1.00 9.61 C ATOM 119 OG1 THR A 7 7.725 8.351 5.039 1.00 11.78 O ATOM 120 CG2 THR A 7 7.579 7.223 2.981 1.00 9.17 C ATOM 0 H THR A 7 5.279 8.132 5.012 1.00 7.41 H new ATOM 0 HA THR A 7 6.149 5.458 4.283 1.00 7.48 H new ATOM 0 HB THR A 7 8.332 6.406 4.907 1.00 9.61 H new ATOM 0 HG1 THR A 7 8.574 8.721 4.717 1.00 11.78 H new ATOM 0 HG21 THR A 7 8.496 7.738 2.695 1.00 9.17 H new ATOM 0 HG22 THR A 7 7.547 6.245 2.501 1.00 9.17 H new ATOM 0 HG23 THR A 7 6.718 7.812 2.664 1.00 9.17 H new ATOM 128 N LEU A 8 7.683 5.873 6.877 1.00 9.84 N ATOM 129 CA LEU A 8 7.919 5.838 8.287 1.00 14.15 C ATOM 130 C LEU A 8 8.289 7.182 8.811 1.00 17.37 C ATOM 131 O LEU A 8 7.801 7.580 9.868 1.00 17.01 O ATOM 132 CB LEU A 8 9.030 4.848 8.675 1.00 16.63 C ATOM 133 CG LEU A 8 8.586 3.377 8.622 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.758 2.419 8.898 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.605 3.190 9.792 1.00 19.31 C ATOM 0 H LEU A 8 8.515 5.722 6.307 1.00 9.84 H new ATOM 0 HA LEU A 8 6.980 5.508 8.732 1.00 14.15 H new ATOM 0 HB2 LEU A 8 9.880 4.987 8.006 1.00 16.63 H new ATOM 0 HB3 LEU A 8 9.376 5.079 9.683 1.00 16.63 H new ATOM 0 HG LEU A 8 8.169 3.162 7.638 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.405 1.389 8.852 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.535 2.570 8.149 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.166 2.619 9.889 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.251 2.159 9.809 1.00 19.31 H new ATOM 0 HD22 LEU A 8 8.111 3.416 10.731 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.757 3.863 9.666 1.00 19.31 H new ATOM 147 N THR A 9 9.145 7.966 8.131 1.00 18.33 N ATOM 148 CA THR A 9 9.458 9.308 8.510 1.00 19.24 C ATOM 149 C THR A 9 8.301 10.238 8.384 1.00 19.48 C ATOM 150 O THR A 9 8.056 11.105 9.222 1.00 23.14 O ATOM 151 CB THR A 9 10.577 9.953 7.747 1.00 18.97 C ATOM 152 OG1 THR A 9 10.559 9.546 6.387 1.00 20.24 O ATOM 153 CG2 THR A 9 11.887 9.368 8.300 1.00 19.70 C ATOM 0 H THR A 9 9.634 7.656 7.291 1.00 18.33 H new ATOM 0 HA THR A 9 9.760 9.169 9.548 1.00 19.24 H new ATOM 0 HB THR A 9 10.485 11.035 7.835 1.00 18.97 H new ATOM 0 HG1 THR A 9 11.295 9.979 5.906 1.00 20.24 H new ATOM 0 HG21 THR A 9 12.733 9.809 7.773 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.965 9.592 9.364 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.893 8.288 8.155 1.00 19.70 H new ATOM 161 N GLY A 10 7.522 9.969 7.321 1.00 19.43 N ATOM 162 CA GLY A 10 6.176 10.449 7.364 1.00 18.74 C ATOM 163 C GLY A 10 5.627 11.235 6.223 1.00 17.62 C ATOM 164 O GLY A 10 4.687 12.003 6.421 1.00 19.74 O ATOM 0 H GLY A 10 7.797 9.455 6.484 1.00 19.43 H new ATOM 0 HA2 GLY A 10 5.528 9.584 7.503 1.00 18.74 H new ATOM 0 HA3 GLY A 10 6.080 11.066 8.258 1.00 18.74 H new ATOM 168 N LYS A 11 6.213 11.101 5.020 1.00 13.56 N ATOM 169 CA LYS A 11 5.720 11.567 3.761 1.00 11.91 C ATOM 170 C LYS A 11 4.568 10.820 3.182 1.00 10.18 C ATOM 171 O LYS A 11 4.706 9.715 2.660 1.00 9.10 O ATOM 172 CB LYS A 11 6.884 11.673 2.761 1.00 13.43 C ATOM 173 CG LYS A 11 6.445 12.538 1.579 1.00 16.69 C ATOM 174 CD LYS A 11 7.486 12.678 0.466 1.00 17.92 C ATOM 175 CE LYS A 11 7.181 11.753 -0.714 1.00 20.81 C ATOM 176 NZ LYS A 11 8.368 11.637 -1.591 1.00 21.93 N ATOM 0 H LYS A 11 7.110 10.625 4.922 1.00 13.56 H new ATOM 0 HA LYS A 11 5.295 12.549 3.966 1.00 11.91 H new ATOM 0 HB2 LYS A 11 7.757 12.111 3.244 1.00 13.43 H new ATOM 0 HB3 LYS A 11 7.175 10.681 2.415 1.00 13.43 H new ATOM 0 HG2 LYS A 11 5.535 12.114 1.155 1.00 16.69 H new ATOM 0 HG3 LYS A 11 6.192 13.532 1.948 1.00 16.69 H new ATOM 0 HD2 LYS A 11 7.513 13.712 0.121 1.00 17.92 H new ATOM 0 HD3 LYS A 11 8.475 12.449 0.862 1.00 17.92 H new ATOM 0 HE2 LYS A 11 6.892 10.768 -0.348 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.336 12.142 -1.282 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 8.363 10.709 -2.061 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 8.344 12.389 -2.309 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 9.232 11.731 -1.020 1.00 21.93 H new ATOM 190 N THR A 12 3.387 11.460 3.253 1.00 9.63 N ATOM 191 CA THR A 12 2.190 10.976 2.638 1.00 9.85 C ATOM 192 C THR A 12 2.188 11.335 1.192 1.00 11.66 C ATOM 193 O THR A 12 2.247 12.504 0.817 1.00 12.33 O ATOM 194 CB THR A 12 0.921 11.569 3.176 1.00 10.85 C ATOM 195 OG1 THR A 12 0.954 11.205 4.548 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.323 10.828 2.657 1.00 9.63 C ATOM 0 H THR A 12 3.261 12.340 3.753 1.00 9.63 H new ATOM 0 HA THR A 12 2.201 9.905 2.838 1.00 9.85 H new ATOM 0 HB THR A 12 0.865 12.628 2.923 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.156 11.552 4.998 1.00 10.91 H new ATOM 0 HG21 THR A 12 -1.220 11.289 3.070 1.00 9.63 H new ATOM 0 HG22 THR A 12 -0.354 10.886 1.569 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.278 9.783 2.963 1.00 9.63 H new ATOM 204 N ILE A 13 1.919 10.359 0.306 1.00 10.42 N ATOM 205 CA ILE A 13 1.455 10.561 -1.031 1.00 11.84 C ATOM 206 C ILE A 13 0.021 10.156 -1.057 1.00 10.55 C ATOM 207 O ILE A 13 -0.484 9.457 -0.180 1.00 11.92 O ATOM 208 CB ILE A 13 2.306 9.869 -2.054 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.371 8.345 -1.859 1.00 14.87 C ATOM 210 CG2 ILE A 13 3.683 10.534 -1.885 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.871 7.642 -3.121 1.00 16.46 C ATOM 0 H ILE A 13 2.032 9.372 0.537 1.00 10.42 H new ATOM 0 HA ILE A 13 1.539 11.610 -1.314 1.00 11.84 H new ATOM 0 HB ILE A 13 1.901 9.976 -3.060 1.00 14.86 H new ATOM 0 HG12 ILE A 13 3.032 8.111 -1.024 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.382 7.968 -1.598 1.00 14.87 H new ATOM 0 HG21 ILE A 13 4.387 10.097 -2.593 1.00 17.08 H new ATOM 0 HG22 ILE A 13 3.596 11.604 -2.073 1.00 17.08 H new ATOM 0 HG23 ILE A 13 4.043 10.373 -0.869 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.905 6.566 -2.949 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.195 7.856 -3.949 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.870 8.002 -3.366 1.00 16.46 H new ATOM 223 N THR A 14 -0.712 10.697 -2.047 1.00 9.39 N ATOM 224 CA THR A 14 -2.138 10.604 -2.095 1.00 9.63 C ATOM 225 C THR A 14 -2.475 10.019 -3.424 1.00 11.20 C ATOM 226 O THR A 14 -2.443 10.727 -4.429 1.00 11.63 O ATOM 227 CB THR A 14 -2.826 11.933 -2.001 1.00 10.38 C ATOM 228 OG1 THR A 14 -2.589 12.566 -0.752 1.00 16.30 O ATOM 229 CG2 THR A 14 -4.362 11.892 -2.044 1.00 11.66 C ATOM 0 H THR A 14 -0.306 11.209 -2.830 1.00 9.39 H new ATOM 0 HA THR A 14 -2.472 10.007 -1.246 1.00 9.63 H new ATOM 0 HB THR A 14 -2.415 12.447 -2.869 1.00 10.38 H new ATOM 0 HG1 THR A 14 -3.143 12.146 -0.062 1.00 16.30 H new ATOM 0 HG21 THR A 14 -4.755 12.906 -1.969 1.00 11.66 H new ATOM 0 HG22 THR A 14 -4.688 11.445 -2.983 1.00 11.66 H new ATOM 0 HG23 THR A 14 -4.734 11.296 -1.210 1.00 11.66 H new ATOM 237 N LEU A 15 -2.895 8.742 -3.469 1.00 8.29 N ATOM 238 CA LEU A 15 -3.009 8.015 -4.695 1.00 9.03 C ATOM 239 C LEU A 15 -4.373 7.446 -4.883 1.00 8.59 C ATOM 240 O LEU A 15 -5.069 7.203 -3.898 1.00 7.79 O ATOM 241 CB LEU A 15 -2.159 6.734 -4.674 1.00 11.08 C ATOM 242 CG LEU A 15 -0.636 6.953 -4.696 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.119 5.621 -4.553 1.00 15.27 C ATOM 244 CD2 LEU A 15 -0.213 7.607 -6.022 1.00 15.88 C ATOM 0 H LEU A 15 -3.159 8.206 -2.642 1.00 8.29 H new ATOM 0 HA LEU A 15 -2.719 8.738 -5.457 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -2.414 6.163 -3.781 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -2.434 6.122 -5.533 1.00 11.08 H new ATOM 0 HG LEU A 15 -0.387 7.602 -3.856 1.00 15.79 H new ATOM 0 HD11 LEU A 15 1.193 5.808 -4.572 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -0.151 5.149 -3.608 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -0.149 4.960 -5.378 1.00 15.27 H new ATOM 0 HD21 LEU A 15 0.867 7.757 -6.026 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -0.492 6.959 -6.853 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -0.713 8.570 -6.129 1.00 15.88 H new ATOM 256 N GLU A 16 -4.854 7.399 -6.139 1.00 11.04 N ATOM 257 CA GLU A 16 -6.203 7.058 -6.467 1.00 11.50 C ATOM 258 C GLU A 16 -6.501 5.654 -6.869 1.00 10.13 C ATOM 259 O GLU A 16 -6.359 5.243 -8.020 1.00 9.83 O ATOM 260 CB GLU A 16 -6.651 7.932 -7.650 1.00 17.22 C ATOM 261 CG GLU A 16 -6.616 9.429 -7.335 1.00 23.33 C ATOM 262 CD GLU A 16 -7.567 10.107 -8.311 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.813 10.038 -8.134 1.00 28.90 O ATOM 264 OE2 GLU A 16 -7.039 10.654 -9.316 1.00 28.86 O ATOM 0 H GLU A 16 -4.281 7.607 -6.957 1.00 11.04 H new ATOM 0 HA GLU A 16 -6.729 7.215 -5.525 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.008 7.732 -8.507 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -7.664 7.651 -7.939 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -6.922 9.614 -6.305 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -5.606 9.823 -7.443 1.00 23.33 H new ATOM 271 N VAL A 17 -7.135 4.905 -5.949 1.00 8.99 N ATOM 272 CA VAL A 17 -7.338 3.490 -5.972 1.00 8.85 C ATOM 273 C VAL A 17 -8.797 3.228 -5.821 1.00 8.04 C ATOM 274 O VAL A 17 -9.595 4.060 -5.391 1.00 8.99 O ATOM 275 CB VAL A 17 -6.604 2.722 -4.913 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.100 3.045 -4.878 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.075 3.062 -3.488 1.00 10.54 C ATOM 0 H VAL A 17 -7.541 5.330 -5.115 1.00 8.99 H new ATOM 0 HA VAL A 17 -6.936 3.141 -6.923 1.00 8.85 H new ATOM 0 HB VAL A 17 -6.804 1.684 -5.180 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -4.620 2.460 -4.093 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -4.652 2.797 -5.840 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -4.961 4.107 -4.676 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -6.507 2.474 -2.767 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -6.917 4.123 -3.296 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -8.135 2.829 -3.390 1.00 10.54 H new ATOM 287 N GLU A 18 -9.376 2.062 -6.157 1.00 7.29 N ATOM 288 CA GLU A 18 -10.702 1.647 -5.821 1.00 7.08 C ATOM 289 C GLU A 18 -10.572 0.654 -4.718 1.00 6.45 C ATOM 290 O GLU A 18 -9.488 0.133 -4.458 1.00 5.28 O ATOM 291 CB GLU A 18 -11.464 0.927 -6.947 1.00 10.28 C ATOM 292 CG GLU A 18 -12.229 1.946 -7.794 1.00 12.65 C ATOM 293 CD GLU A 18 -13.678 2.173 -7.389 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.559 1.434 -7.903 1.00 14.33 O ATOM 295 OE2 GLU A 18 -13.924 2.988 -6.460 1.00 18.17 O ATOM 0 H GLU A 18 -8.880 1.358 -6.704 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.259 2.552 -5.578 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.765 0.372 -7.573 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.157 0.201 -6.522 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.703 2.900 -7.748 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.207 1.619 -8.834 1.00 12.65 H new ATOM 302 N PRO A 19 -11.595 0.223 -4.042 1.00 7.24 N ATOM 303 CA PRO A 19 -11.400 -0.818 -3.075 1.00 7.07 C ATOM 304 C PRO A 19 -11.294 -2.108 -3.812 1.00 6.65 C ATOM 305 O PRO A 19 -10.839 -3.140 -3.321 1.00 6.37 O ATOM 306 CB PRO A 19 -12.737 -0.877 -2.338 1.00 7.61 C ATOM 307 CG PRO A 19 -13.170 0.597 -2.378 1.00 8.16 C ATOM 308 CD PRO A 19 -12.733 1.087 -3.768 1.00 7.49 C ATOM 0 HA PRO A 19 -10.530 -0.652 -2.439 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -13.453 -1.529 -2.838 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.628 -1.246 -1.318 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.247 0.699 -2.241 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -12.692 1.173 -1.585 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.523 0.971 -4.510 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.454 2.141 -3.761 1.00 7.49 H new ATOM 316 N SER A 20 -11.731 -2.158 -5.083 1.00 6.80 N ATOM 317 CA SER A 20 -11.539 -3.305 -5.917 1.00 6.28 C ATOM 318 C SER A 20 -10.141 -3.422 -6.419 1.00 8.45 C ATOM 319 O SER A 20 -9.755 -4.465 -6.944 1.00 7.26 O ATOM 320 CB SER A 20 -12.511 -3.322 -7.109 1.00 8.57 C ATOM 321 OG SER A 20 -13.816 -3.023 -6.637 1.00 11.13 O ATOM 0 H SER A 20 -12.225 -1.391 -5.539 1.00 6.80 H new ATOM 0 HA SER A 20 -11.747 -4.164 -5.279 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.204 -2.592 -7.858 1.00 8.57 H new ATOM 0 HB3 SER A 20 -12.499 -4.299 -7.593 1.00 8.57 H new ATOM 0 HG SER A 20 -14.445 -3.029 -7.388 1.00 11.13 H new ATOM 327 N ASP A 21 -9.218 -2.466 -6.210 1.00 7.50 N ATOM 328 CA ASP A 21 -7.843 -2.589 -6.581 1.00 7.70 C ATOM 329 C ASP A 21 -7.150 -3.458 -5.588 1.00 7.08 C ATOM 330 O ASP A 21 -7.486 -3.460 -4.404 1.00 8.11 O ATOM 331 CB ASP A 21 -7.127 -1.232 -6.680 1.00 11.00 C ATOM 332 CG ASP A 21 -7.506 -0.468 -7.941 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.500 -1.103 -9.029 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.719 0.772 -7.867 1.00 14.36 O ATOM 0 H ASP A 21 -9.438 -1.574 -5.766 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.807 -3.034 -7.575 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.373 -0.630 -5.805 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.049 -1.391 -6.665 1.00 11.00 H new ATOM 339 N THR A 22 -6.175 -4.263 -6.045 1.00 5.37 N ATOM 340 CA THR A 22 -5.268 -5.163 -5.403 1.00 6.01 C ATOM 341 C THR A 22 -4.150 -4.414 -4.761 1.00 8.01 C ATOM 342 O THR A 22 -3.709 -3.362 -5.221 1.00 8.11 O ATOM 343 CB THR A 22 -4.832 -6.375 -6.171 1.00 8.92 C ATOM 344 OG1 THR A 22 -4.425 -5.981 -7.472 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.924 -7.453 -6.280 1.00 9.65 C ATOM 0 H THR A 22 -5.999 -4.278 -7.050 1.00 5.37 H new ATOM 0 HA THR A 22 -5.865 -5.638 -4.624 1.00 6.01 H new ATOM 0 HB THR A 22 -4.004 -6.821 -5.620 1.00 8.92 H new ATOM 0 HG1 THR A 22 -4.137 -6.770 -7.978 1.00 10.22 H new ATOM 0 HG21 THR A 22 -5.542 -8.302 -6.848 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.210 -7.783 -5.281 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.795 -7.039 -6.788 1.00 9.65 H new ATOM 353 N ILE A 23 -3.574 -4.977 -3.683 1.00 8.32 N ATOM 354 CA ILE A 23 -2.434 -4.377 -3.064 1.00 9.92 C ATOM 355 C ILE A 23 -1.243 -4.329 -3.958 1.00 10.01 C ATOM 356 O ILE A 23 -0.547 -3.316 -3.987 1.00 8.71 O ATOM 357 CB ILE A 23 -2.202 -5.074 -1.756 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.409 -4.712 -0.875 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.881 -4.723 -1.050 1.00 10.90 C ATOM 360 CD1 ILE A 23 -3.676 -5.632 0.316 1.00 12.30 C ATOM 0 H ILE A 23 -3.895 -5.840 -3.244 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.627 -3.323 -2.865 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.109 -6.144 -1.940 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -3.267 -3.698 -0.500 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -4.300 -4.698 -1.503 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.809 -5.279 -0.115 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.043 -4.988 -1.694 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.854 -3.654 -0.840 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.550 -5.277 0.861 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.858 -6.646 -0.041 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -2.810 -5.631 0.978 1.00 12.30 H new ATOM 372 N GLU A 24 -1.026 -5.396 -4.748 1.00 9.54 N ATOM 373 CA GLU A 24 -0.143 -5.617 -5.851 1.00 11.81 C ATOM 374 C GLU A 24 -0.140 -4.509 -6.848 1.00 11.14 C ATOM 375 O GLU A 24 0.888 -4.065 -7.357 1.00 10.62 O ATOM 376 CB GLU A 24 -0.516 -6.951 -6.519 1.00 19.24 C ATOM 377 CG GLU A 24 0.514 -7.517 -7.498 1.00 27.76 C ATOM 378 CD GLU A 24 0.244 -8.969 -7.867 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.845 -9.159 -8.473 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.153 -9.829 -7.721 1.00 36.51 O ATOM 0 H GLU A 24 -1.567 -6.243 -4.576 1.00 9.54 H new ATOM 0 HA GLU A 24 0.873 -5.653 -5.458 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.691 -7.690 -5.737 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -1.459 -6.819 -7.049 1.00 19.24 H new ATOM 0 HG2 GLU A 24 0.518 -6.912 -8.404 1.00 27.76 H new ATOM 0 HG3 GLU A 24 1.508 -7.438 -7.058 1.00 27.76 H new ATOM 387 N ASN A 25 -1.301 -3.975 -7.266 1.00 9.43 N ATOM 388 CA ASN A 25 -1.400 -2.842 -8.134 1.00 10.96 C ATOM 389 C ASN A 25 -1.090 -1.540 -7.479 1.00 9.68 C ATOM 390 O ASN A 25 -0.706 -0.581 -8.147 1.00 9.33 O ATOM 391 CB ASN A 25 -2.783 -2.875 -8.806 1.00 16.78 C ATOM 392 CG ASN A 25 -2.743 -3.676 -10.100 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.609 -3.098 -11.177 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.951 -5.018 -10.029 1.00 24.70 N ATOM 0 H ASN A 25 -2.209 -4.348 -6.988 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.623 -2.917 -8.895 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.512 -3.314 -8.125 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.114 -1.858 -9.014 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.999 -5.573 -10.884 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.059 -5.470 -9.121 1.00 24.70 H new ATOM 401 N VAL A 26 -1.209 -1.413 -6.145 1.00 6.52 N ATOM 402 CA VAL A 26 -0.806 -0.219 -5.469 1.00 5.53 C ATOM 403 C VAL A 26 0.675 -0.064 -5.518 1.00 4.42 C ATOM 404 O VAL A 26 1.231 0.979 -5.856 1.00 3.40 O ATOM 405 CB VAL A 26 -1.268 -0.174 -4.042 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.849 1.113 -3.312 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.798 -0.225 -3.897 1.00 8.12 C ATOM 0 H VAL A 26 -1.585 -2.138 -5.534 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.283 0.608 -5.995 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.796 -1.055 -3.607 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.213 1.084 -2.285 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.238 1.192 -3.309 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.274 1.976 -3.824 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.065 -0.189 -2.841 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.241 0.627 -4.412 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.174 -1.150 -4.335 1.00 8.12 H new ATOM 417 N LYS A 27 1.360 -1.189 -5.245 1.00 2.64 N ATOM 418 CA LYS A 27 2.777 -1.345 -5.354 1.00 4.14 C ATOM 419 C LYS A 27 3.320 -1.025 -6.704 1.00 5.58 C ATOM 420 O LYS A 27 4.391 -0.430 -6.807 1.00 4.11 O ATOM 421 CB LYS A 27 3.152 -2.747 -4.845 1.00 3.97 C ATOM 422 CG LYS A 27 2.829 -3.118 -3.397 1.00 7.45 C ATOM 423 CD LYS A 27 3.401 -4.459 -2.933 1.00 9.02 C ATOM 424 CE LYS A 27 3.152 -4.590 -1.429 1.00 12.90 C ATOM 425 NZ LYS A 27 3.538 -5.869 -0.791 1.00 15.47 N ATOM 0 H LYS A 27 0.896 -2.040 -4.929 1.00 2.64 H new ATOM 0 HA LYS A 27 3.262 -0.601 -4.722 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.659 -3.475 -5.490 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.226 -2.873 -4.986 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.207 -2.332 -2.743 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.746 -3.140 -3.276 1.00 7.45 H new ATOM 0 HD2 LYS A 27 2.927 -5.281 -3.470 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.468 -4.512 -3.148 1.00 9.02 H new ATOM 0 HE2 LYS A 27 3.688 -3.785 -0.926 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.090 -4.428 -1.246 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 2.924 -6.047 0.029 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 3.434 -6.644 -1.476 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 4.528 -5.815 -0.477 1.00 15.47 H new ATOM 439 N ALA A 28 2.662 -1.399 -7.816 1.00 6.61 N ATOM 440 CA ALA A 28 2.943 -0.943 -9.142 1.00 7.74 C ATOM 441 C ALA A 28 2.989 0.530 -9.361 1.00 9.17 C ATOM 442 O ALA A 28 3.852 1.115 -10.014 1.00 11.45 O ATOM 443 CB ALA A 28 2.020 -1.610 -10.175 1.00 7.68 C ATOM 0 H ALA A 28 1.886 -2.061 -7.787 1.00 6.61 H new ATOM 0 HA ALA A 28 3.975 -1.261 -9.288 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.262 -1.240 -11.171 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.161 -2.690 -10.145 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.982 -1.373 -9.942 1.00 7.68 H new ATOM 449 N LYS A 29 2.059 1.307 -8.777 1.00 8.96 N ATOM 450 CA LYS A 29 1.878 2.725 -8.800 1.00 7.90 C ATOM 451 C LYS A 29 2.753 3.516 -7.890 1.00 6.92 C ATOM 452 O LYS A 29 2.896 4.735 -7.969 1.00 6.87 O ATOM 453 CB LYS A 29 0.389 2.977 -8.509 1.00 10.28 C ATOM 454 CG LYS A 29 -0.108 4.423 -8.564 1.00 14.94 C ATOM 455 CD LYS A 29 0.110 5.146 -9.895 1.00 19.69 C ATOM 456 CE LYS A 29 -0.639 4.428 -11.019 1.00 22.63 C ATOM 457 NZ LYS A 29 -0.350 5.136 -12.287 1.00 24.98 N ATOM 0 H LYS A 29 1.333 0.872 -8.208 1.00 8.96 H new ATOM 0 HA LYS A 29 2.184 3.083 -9.783 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.196 2.393 -9.220 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.169 2.584 -7.517 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.174 4.431 -8.337 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.390 4.990 -7.777 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -0.237 6.176 -9.818 1.00 19.69 H new ATOM 0 HD3 LYS A 29 1.175 5.185 -10.125 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -0.323 3.387 -11.083 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -1.711 4.424 -10.821 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -0.736 4.591 -13.085 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -0.790 6.078 -12.267 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 0.679 5.237 -12.402 1.00 24.98 H new ATOM 471 N ILE A 30 3.404 2.825 -6.937 1.00 4.57 N ATOM 472 CA ILE A 30 4.462 3.357 -6.135 1.00 5.58 C ATOM 473 C ILE A 30 5.772 3.161 -6.817 1.00 7.26 C ATOM 474 O ILE A 30 6.634 4.038 -6.785 1.00 9.46 O ATOM 475 CB ILE A 30 4.326 2.712 -4.788 1.00 5.36 C ATOM 476 CG1 ILE A 30 3.032 3.256 -4.159 1.00 2.94 C ATOM 477 CG2 ILE A 30 5.528 3.059 -3.893 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.719 2.671 -2.782 1.00 2.00 C ATOM 0 H ILE A 30 3.184 1.854 -6.716 1.00 4.57 H new ATOM 0 HA ILE A 30 4.405 4.437 -5.996 1.00 5.58 H new ATOM 0 HB ILE A 30 4.293 1.627 -4.887 1.00 5.36 H new ATOM 0 HG12 ILE A 30 3.109 4.340 -4.073 1.00 2.94 H new ATOM 0 HG13 ILE A 30 2.198 3.048 -4.829 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.408 2.581 -2.921 1.00 2.78 H new ATOM 0 HG22 ILE A 30 6.445 2.703 -4.362 1.00 2.78 H new ATOM 0 HG23 ILE A 30 5.583 4.140 -3.761 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.792 3.104 -2.405 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.608 1.590 -2.863 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.533 2.902 -2.095 1.00 2.00 H new ATOM 490 N GLN A 31 5.939 2.153 -7.693 1.00 7.06 N ATOM 491 CA GLN A 31 6.990 2.048 -8.657 1.00 8.67 C ATOM 492 C GLN A 31 7.012 3.098 -9.714 1.00 10.90 C ATOM 493 O GLN A 31 7.984 3.810 -9.961 1.00 9.63 O ATOM 494 CB GLN A 31 7.093 0.637 -9.259 1.00 9.12 C ATOM 495 CG GLN A 31 8.233 0.334 -10.232 1.00 10.76 C ATOM 496 CD GLN A 31 8.333 -1.124 -10.657 1.00 13.78 C ATOM 497 OE1 GLN A 31 9.293 -1.843 -10.383 1.00 14.48 O ATOM 498 NE2 GLN A 31 7.355 -1.657 -11.437 1.00 14.76 N ATOM 0 H GLN A 31 5.298 1.361 -7.729 1.00 7.06 H new ATOM 0 HA GLN A 31 7.888 2.240 -8.070 1.00 8.67 H new ATOM 0 HB2 GLN A 31 7.167 -0.070 -8.433 1.00 9.12 H new ATOM 0 HB3 GLN A 31 6.155 0.428 -9.774 1.00 9.12 H new ATOM 0 HG2 GLN A 31 8.107 0.950 -11.122 1.00 10.76 H new ATOM 0 HG3 GLN A 31 9.175 0.630 -9.771 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.541 -1.096 -11.689 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.435 -2.618 -11.770 1.00 14.76 H new ATOM 507 N ASP A 32 5.862 3.362 -10.360 1.00 10.93 N ATOM 508 CA ASP A 32 5.591 4.597 -11.028 1.00 14.01 C ATOM 509 C ASP A 32 5.971 5.889 -10.389 1.00 14.04 C ATOM 510 O ASP A 32 6.678 6.703 -10.980 1.00 13.39 O ATOM 511 CB ASP A 32 4.068 4.538 -11.233 1.00 18.01 C ATOM 512 CG ASP A 32 3.635 5.318 -12.466 1.00 24.33 C ATOM 513 OD1 ASP A 32 4.430 5.728 -13.353 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.401 5.565 -12.532 1.00 26.29 O ATOM 0 H ASP A 32 5.095 2.693 -10.419 1.00 10.93 H new ATOM 0 HA ASP A 32 6.225 4.638 -11.914 1.00 14.01 H new ATOM 0 HB2 ASP A 32 3.754 3.499 -11.331 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.567 4.941 -10.353 1.00 18.01 H new ATOM 519 N LYS A 33 5.568 6.101 -9.123 1.00 14.22 N ATOM 520 CA LYS A 33 5.631 7.400 -8.528 1.00 14.00 C ATOM 521 C LYS A 33 6.932 7.616 -7.835 1.00 12.37 C ATOM 522 O LYS A 33 7.786 8.360 -8.314 1.00 12.17 O ATOM 523 CB LYS A 33 4.406 7.465 -7.600 1.00 18.62 C ATOM 524 CG LYS A 33 4.296 8.745 -6.770 1.00 24.00 C ATOM 525 CD LYS A 33 4.094 9.998 -7.624 1.00 27.61 C ATOM 526 CE LYS A 33 2.765 10.026 -8.383 1.00 27.64 C ATOM 527 NZ LYS A 33 2.828 11.151 -9.342 1.00 30.06 N ATOM 0 H LYS A 33 5.199 5.373 -8.512 1.00 14.22 H new ATOM 0 HA LYS A 33 5.594 8.208 -9.259 1.00 14.00 H new ATOM 0 HB2 LYS A 33 3.505 7.362 -8.204 1.00 18.62 H new ATOM 0 HB3 LYS A 33 4.435 6.611 -6.923 1.00 18.62 H new ATOM 0 HG2 LYS A 33 3.463 8.649 -6.074 1.00 24.00 H new ATOM 0 HG3 LYS A 33 5.200 8.862 -6.172 1.00 24.00 H new ATOM 0 HD2 LYS A 33 4.152 10.877 -6.981 1.00 27.61 H new ATOM 0 HD3 LYS A 33 4.912 10.072 -8.341 1.00 27.61 H new ATOM 0 HE2 LYS A 33 2.602 9.084 -8.906 1.00 27.64 H new ATOM 0 HE3 LYS A 33 1.931 10.156 -7.693 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.938 11.201 -9.878 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 2.970 12.041 -8.824 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 3.620 11.003 -10.000 1.00 30.06 H new ATOM 541 N GLU A 34 7.196 6.901 -6.727 1.00 10.11 N ATOM 542 CA GLU A 34 8.360 7.045 -5.908 1.00 10.07 C ATOM 543 C GLU A 34 9.504 6.220 -6.387 1.00 9.32 C ATOM 544 O GLU A 34 10.643 6.663 -6.247 1.00 11.61 O ATOM 545 CB GLU A 34 8.016 6.676 -4.455 1.00 14.77 C ATOM 546 CG GLU A 34 6.924 7.567 -3.861 1.00 18.75 C ATOM 547 CD GLU A 34 7.371 9.009 -3.668 1.00 22.28 C ATOM 548 OE1 GLU A 34 8.196 9.246 -2.746 1.00 25.19 O ATOM 549 OE2 GLU A 34 6.972 9.927 -4.435 1.00 21.95 O ATOM 0 H GLU A 34 6.560 6.181 -6.383 1.00 10.11 H new ATOM 0 HA GLU A 34 8.674 8.087 -5.967 1.00 10.07 H new ATOM 0 HB2 GLU A 34 7.692 5.636 -4.416 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.915 6.753 -3.843 1.00 14.77 H new ATOM 0 HG2 GLU A 34 6.052 7.547 -4.514 1.00 18.75 H new ATOM 0 HG3 GLU A 34 6.612 7.158 -2.900 1.00 18.75 H new ATOM 556 N GLY A 35 9.235 5.027 -6.945 1.00 7.22 N ATOM 557 CA GLY A 35 10.207 4.180 -7.564 1.00 6.29 C ATOM 558 C GLY A 35 11.030 3.348 -6.642 1.00 6.93 C ATOM 559 O GLY A 35 12.258 3.387 -6.696 1.00 7.41 O ATOM 0 H GLY A 35 8.294 4.634 -6.966 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.692 3.516 -8.258 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.878 4.802 -8.156 1.00 6.29 H new ATOM 563 N ILE A 36 10.260 2.423 -6.041 1.00 5.86 N ATOM 564 CA ILE A 36 10.794 1.289 -5.352 1.00 6.07 C ATOM 565 C ILE A 36 10.188 0.025 -5.856 1.00 6.36 C ATOM 566 O ILE A 36 8.983 0.068 -6.099 1.00 6.18 O ATOM 567 CB ILE A 36 10.719 1.459 -3.864 1.00 7.47 C ATOM 568 CG1 ILE A 36 11.161 0.246 -3.027 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.337 2.042 -3.525 1.00 7.36 C ATOM 570 CD1 ILE A 36 11.161 0.663 -1.557 1.00 9.49 C ATOM 0 H ILE A 36 9.241 2.464 -6.034 1.00 5.86 H new ATOM 0 HA ILE A 36 11.859 1.215 -5.573 1.00 6.07 H new ATOM 0 HB ILE A 36 11.484 2.171 -3.554 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.484 -0.593 -3.185 1.00 8.52 H new ATOM 0 HG13 ILE A 36 12.155 -0.084 -3.330 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.254 2.177 -2.447 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.217 3.005 -4.021 1.00 7.36 H new ATOM 0 HG23 ILE A 36 8.560 1.358 -3.866 1.00 7.36 H new ATOM 0 HD11 ILE A 36 11.471 -0.180 -0.940 1.00 9.49 H new ATOM 0 HD12 ILE A 36 11.854 1.492 -1.414 1.00 9.49 H new ATOM 0 HD13 ILE A 36 10.158 0.975 -1.267 1.00 9.49 H new ATOM 582 N PRO A 37 10.863 -1.044 -6.160 1.00 8.65 N ATOM 583 CA PRO A 37 10.292 -2.199 -6.789 1.00 9.18 C ATOM 584 C PRO A 37 9.455 -3.020 -5.869 1.00 9.85 C ATOM 585 O PRO A 37 9.559 -2.843 -4.657 1.00 8.51 O ATOM 586 CB PRO A 37 11.409 -3.077 -7.348 1.00 11.42 C ATOM 587 CG PRO A 37 12.689 -2.532 -6.693 1.00 9.27 C ATOM 588 CD PRO A 37 12.315 -1.118 -6.221 1.00 8.33 C ATOM 0 HA PRO A 37 9.640 -1.831 -7.581 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.251 -4.126 -7.099 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.460 -3.011 -8.435 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.004 -3.158 -5.858 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.517 -2.507 -7.402 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.750 -0.913 -5.243 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.708 -0.369 -6.908 1.00 8.33 H new ATOM 596 N PRO A 38 8.552 -3.799 -6.387 1.00 8.71 N ATOM 597 CA PRO A 38 7.391 -4.162 -5.627 1.00 9.08 C ATOM 598 C PRO A 38 7.659 -5.135 -4.531 1.00 9.28 C ATOM 599 O PRO A 38 6.808 -5.093 -3.644 1.00 6.50 O ATOM 600 CB PRO A 38 6.417 -4.764 -6.637 1.00 10.31 C ATOM 601 CG PRO A 38 6.760 -4.056 -7.958 1.00 10.81 C ATOM 602 CD PRO A 38 8.286 -3.958 -7.808 1.00 12.00 C ATOM 0 HA PRO A 38 7.001 -3.279 -5.121 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.544 -5.843 -6.719 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.381 -4.586 -6.347 1.00 10.31 H new ATOM 0 HG2 PRO A 38 6.462 -4.634 -8.832 1.00 10.81 H new ATOM 0 HG3 PRO A 38 6.285 -3.079 -8.045 1.00 10.81 H new ATOM 0 HD2 PRO A 38 8.772 -4.853 -8.196 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.678 -3.112 -8.373 1.00 12.00 H new ATOM 610 N ASP A 39 8.823 -5.809 -4.547 1.00 11.20 N ATOM 611 CA ASP A 39 9.249 -6.834 -3.645 1.00 14.96 C ATOM 612 C ASP A 39 9.925 -6.135 -2.516 1.00 13.99 C ATOM 613 O ASP A 39 10.112 -6.655 -1.418 1.00 13.75 O ATOM 614 CB ASP A 39 10.223 -7.879 -4.215 1.00 24.16 C ATOM 615 CG ASP A 39 9.483 -8.920 -5.042 1.00 31.06 C ATOM 616 OD1 ASP A 39 8.643 -9.708 -4.531 1.00 35.55 O ATOM 617 OD2 ASP A 39 9.667 -8.959 -6.288 1.00 34.22 O ATOM 0 H ASP A 39 9.529 -5.617 -5.257 1.00 11.20 H new ATOM 0 HA ASP A 39 8.361 -7.404 -3.371 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.972 -7.384 -4.833 1.00 24.16 H new ATOM 0 HB3 ASP A 39 10.755 -8.368 -3.399 1.00 24.16 H new ATOM 622 N GLN A 40 10.331 -4.864 -2.685 1.00 11.60 N ATOM 623 CA GLN A 40 11.009 -4.151 -1.648 1.00 10.76 C ATOM 624 C GLN A 40 9.924 -3.508 -0.855 1.00 8.01 C ATOM 625 O GLN A 40 10.107 -3.121 0.297 1.00 8.96 O ATOM 626 CB GLN A 40 12.037 -3.163 -2.224 1.00 11.14 C ATOM 627 CG GLN A 40 13.262 -3.810 -2.875 1.00 14.85 C ATOM 628 CD GLN A 40 14.521 -2.958 -2.936 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.514 -1.852 -3.474 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.707 -3.425 -2.462 1.00 18.16 N ATOM 0 H GLN A 40 10.189 -4.329 -3.542 1.00 11.60 H new ATOM 0 HA GLN A 40 11.610 -4.798 -1.009 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.540 -2.535 -2.964 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.375 -2.505 -1.423 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.495 -4.726 -2.332 1.00 14.85 H new ATOM 0 HG3 GLN A 40 12.996 -4.101 -3.891 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.751 -4.338 -2.010 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.552 -2.862 -2.559 1.00 18.16 H new ATOM 639 N GLN A 41 8.745 -3.197 -1.424 1.00 6.52 N ATOM 640 CA GLN A 41 7.670 -2.501 -0.790 1.00 3.87 C ATOM 641 C GLN A 41 6.889 -3.400 0.106 1.00 4.79 C ATOM 642 O GLN A 41 6.116 -4.271 -0.290 1.00 6.34 O ATOM 643 CB GLN A 41 6.738 -2.003 -1.907 1.00 4.20 C ATOM 644 CG GLN A 41 7.239 -0.755 -2.638 1.00 3.20 C ATOM 645 CD GLN A 41 6.165 -0.308 -3.619 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.982 -0.221 -3.293 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.495 -0.200 -4.934 1.00 7.13 N ATOM 0 H GLN A 41 8.531 -3.449 -2.389 1.00 6.52 H new ATOM 0 HA GLN A 41 8.071 -1.687 -0.186 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.601 -2.804 -2.633 1.00 4.20 H new ATOM 0 HB3 GLN A 41 5.759 -1.790 -1.479 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.456 0.040 -1.925 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.168 -0.972 -3.166 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.471 -0.270 -5.222 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.767 -0.049 -5.632 1.00 7.13 H new ATOM 656 N ARG A 42 7.067 -3.124 1.410 1.00 5.73 N ATOM 657 CA ARG A 42 6.361 -3.751 2.484 1.00 6.97 C ATOM 658 C ARG A 42 5.310 -2.762 2.854 1.00 7.15 C ATOM 659 O ARG A 42 5.530 -1.726 3.479 1.00 7.33 O ATOM 660 CB ARG A 42 7.235 -4.200 3.666 1.00 13.23 C ATOM 661 CG ARG A 42 6.504 -5.218 4.543 1.00 21.27 C ATOM 662 CD ARG A 42 7.183 -5.337 5.909 1.00 26.14 C ATOM 663 NE ARG A 42 6.751 -6.682 6.383 1.00 32.26 N ATOM 664 CZ ARG A 42 7.166 -7.216 7.569 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.993 -6.513 8.397 1.00 35.30 N ATOM 666 NH2 ARG A 42 6.709 -8.452 7.925 1.00 36.39 N ATOM 0 H ARG A 42 7.739 -2.427 1.732 1.00 5.73 H new ATOM 0 HA ARG A 42 5.940 -4.706 2.170 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.160 -4.638 3.291 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.513 -3.333 4.266 1.00 13.23 H new ATOM 0 HG2 ARG A 42 5.465 -4.915 4.672 1.00 21.27 H new ATOM 0 HG3 ARG A 42 6.494 -6.190 4.050 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.268 -5.267 5.828 1.00 26.14 H new ATOM 0 HD3 ARG A 42 6.863 -4.548 6.589 1.00 26.14 H new ATOM 0 HE ARG A 42 6.119 -7.227 5.797 1.00 32.26 H new ATOM 0 HH11 ARG A 42 8.307 -5.579 8.132 1.00 35.30 H new ATOM 0 HH12 ARG A 42 8.297 -6.921 9.281 1.00 35.30 H new ATOM 0 HH21 ARG A 42 6.071 -8.957 7.310 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.006 -8.871 8.806 1.00 36.39 H new ATOM 680 N LEU A 43 4.052 -3.027 2.459 1.00 4.65 N ATOM 681 CA LEU A 43 2.927 -2.193 2.749 1.00 3.51 C ATOM 682 C LEU A 43 2.226 -2.719 3.954 1.00 5.56 C ATOM 683 O LEU A 43 2.083 -3.930 4.120 1.00 4.19 O ATOM 684 CB LEU A 43 1.906 -2.144 1.601 1.00 3.74 C ATOM 685 CG LEU A 43 2.254 -0.958 0.686 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.417 -1.032 -0.603 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.030 0.464 1.227 1.00 9.55 C ATOM 0 H LEU A 43 3.809 -3.855 1.916 1.00 4.65 H new ATOM 0 HA LEU A 43 3.314 -1.186 2.906 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.926 -3.076 1.036 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.897 -2.033 1.997 1.00 3.74 H new ATOM 0 HG LEU A 43 3.329 -1.082 0.558 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.667 -0.190 -1.248 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.633 -1.965 -1.124 1.00 6.41 H new ATOM 0 HD13 LEU A 43 0.357 -0.994 -0.351 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.320 1.192 0.469 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.977 0.598 1.474 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.634 0.612 2.122 1.00 9.55 H new ATOM 699 N ILE A 44 1.775 -1.778 4.802 1.00 4.58 N ATOM 700 CA ILE A 44 1.200 -2.033 6.086 1.00 5.55 C ATOM 701 C ILE A 44 -0.021 -1.190 6.214 1.00 5.46 C ATOM 702 O ILE A 44 -0.094 -0.029 5.815 1.00 6.04 O ATOM 703 CB ILE A 44 2.136 -1.715 7.215 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.579 -2.240 7.144 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.613 -1.862 8.654 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.676 -3.731 7.466 1.00 13.90 C ATOM 0 H ILE A 44 1.814 -0.784 4.579 1.00 4.58 H new ATOM 0 HA ILE A 44 0.971 -3.097 6.152 1.00 5.55 H new ATOM 0 HB ILE A 44 2.177 -0.649 6.990 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.979 -2.060 6.146 1.00 10.31 H new ATOM 0 HG13 ILE A 44 4.201 -1.680 7.842 1.00 10.31 H new ATOM 0 HG21 ILE A 44 2.403 -1.597 9.357 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.760 -1.200 8.801 1.00 7.39 H new ATOM 0 HG23 ILE A 44 1.305 -2.893 8.826 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.716 -4.050 7.401 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.303 -3.910 8.474 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.078 -4.297 6.752 1.00 13.90 H new ATOM 718 N PHE A 45 -1.014 -1.745 6.932 1.00 6.75 N ATOM 719 CA PHE A 45 -2.172 -1.081 7.445 1.00 4.70 C ATOM 720 C PHE A 45 -2.154 -1.280 8.922 1.00 6.34 C ATOM 721 O PHE A 45 -2.475 -2.368 9.397 1.00 5.45 O ATOM 722 CB PHE A 45 -3.417 -1.602 6.709 1.00 5.51 C ATOM 723 CG PHE A 45 -4.693 -0.886 6.989 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.797 0.460 7.247 1.00 6.86 C ATOM 725 CD2 PHE A 45 -5.842 -1.641 6.947 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.022 0.985 7.586 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.077 -1.085 7.180 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.170 0.229 7.575 1.00 6.84 C ATOM 0 H PHE A 45 -1.005 -2.736 7.172 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.186 -0.005 7.269 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.226 -1.555 5.637 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.551 -2.653 6.964 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.927 1.097 7.184 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -5.772 -2.696 6.726 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.084 2.025 7.870 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -7.971 -1.678 7.053 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.118 0.655 7.868 1.00 6.84 H new ATOM 738 N ALA A 46 -1.810 -0.327 9.807 1.00 6.53 N ATOM 739 CA ALA A 46 -1.874 -0.339 11.235 1.00 7.15 C ATOM 740 C ALA A 46 -1.109 -1.451 11.866 1.00 9.00 C ATOM 741 O ALA A 46 0.115 -1.328 11.891 1.00 11.15 O ATOM 742 CB ALA A 46 -3.368 -0.447 11.585 1.00 8.99 C ATOM 0 H ALA A 46 -1.441 0.563 9.473 1.00 6.53 H new ATOM 0 HA ALA A 46 -1.411 0.567 11.625 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.488 -0.461 12.668 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -3.901 0.409 11.172 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.775 -1.366 11.163 1.00 8.99 H new ATOM 748 N GLY A 47 -1.664 -2.570 12.363 1.00 9.35 N ATOM 749 CA GLY A 47 -0.965 -3.731 12.821 1.00 11.68 C ATOM 750 C GLY A 47 -0.737 -4.741 11.749 1.00 11.14 C ATOM 751 O GLY A 47 0.177 -5.557 11.857 1.00 13.93 O ATOM 0 H GLY A 47 -2.675 -2.670 12.451 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.004 -3.428 13.236 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -1.531 -4.192 13.631 1.00 11.68 H new ATOM 755 N LYS A 48 -1.594 -4.729 10.713 1.00 10.47 N ATOM 756 CA LYS A 48 -1.619 -5.707 9.670 1.00 8.82 C ATOM 757 C LYS A 48 -0.636 -5.437 8.583 1.00 7.68 C ATOM 758 O LYS A 48 -0.544 -4.348 8.020 1.00 6.47 O ATOM 759 CB LYS A 48 -3.041 -5.699 9.084 1.00 9.74 C ATOM 760 CG LYS A 48 -4.223 -5.983 10.013 1.00 14.14 C ATOM 761 CD LYS A 48 -5.568 -5.531 9.441 1.00 16.32 C ATOM 762 CE LYS A 48 -6.652 -5.674 10.511 1.00 20.04 C ATOM 763 NZ LYS A 48 -7.971 -5.128 10.120 1.00 23.92 N ATOM 0 H LYS A 48 -2.302 -4.004 10.597 1.00 10.47 H new ATOM 0 HA LYS A 48 -1.344 -6.673 10.093 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.205 -4.722 8.630 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.070 -6.433 8.279 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -4.265 -7.053 10.219 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -4.055 -5.482 10.966 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -5.504 -4.495 9.109 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -5.823 -6.130 8.567 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -6.767 -6.730 10.756 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -6.318 -5.171 11.419 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -8.648 -5.264 10.898 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -7.879 -4.113 9.915 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -8.314 -5.623 9.272 1.00 23.92 H new ATOM 777 N GLN A 49 0.087 -6.458 8.089 1.00 8.89 N ATOM 778 CA GLN A 49 0.784 -6.397 6.842 1.00 7.18 C ATOM 779 C GLN A 49 -0.148 -6.591 5.695 1.00 8.23 C ATOM 780 O GLN A 49 -1.120 -7.333 5.823 1.00 9.70 O ATOM 781 CB GLN A 49 1.854 -7.502 6.825 1.00 11.67 C ATOM 782 CG GLN A 49 2.726 -7.564 5.570 1.00 15.82 C ATOM 783 CD GLN A 49 3.835 -8.607 5.574 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.927 -8.375 5.059 1.00 23.23 O ATOM 785 NE2 GLN A 49 3.437 -9.846 5.969 1.00 20.67 N ATOM 0 H GLN A 49 0.190 -7.351 8.571 1.00 8.89 H new ATOM 0 HA GLN A 49 1.244 -5.414 6.741 1.00 7.18 H new ATOM 0 HB2 GLN A 49 2.504 -7.366 7.690 1.00 11.67 H new ATOM 0 HB3 GLN A 49 1.357 -8.465 6.948 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.080 -7.754 4.713 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.178 -6.584 5.418 1.00 15.82 H new ATOM 0 HE21 GLN A 49 2.517 -9.976 6.391 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.058 -10.645 5.843 1.00 20.67 H new ATOM 794 N LEU A 50 0.110 -5.954 4.539 1.00 6.51 N ATOM 795 CA LEU A 50 -0.858 -5.996 3.487 1.00 7.41 C ATOM 796 C LEU A 50 -0.239 -6.844 2.430 1.00 8.27 C ATOM 797 O LEU A 50 0.703 -6.320 1.838 1.00 8.34 O ATOM 798 CB LEU A 50 -1.086 -4.566 2.968 1.00 7.13 C ATOM 799 CG LEU A 50 -1.956 -3.629 3.822 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.362 -2.481 2.882 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.227 -4.283 4.390 1.00 8.14 C ATOM 0 H LEU A 50 0.959 -5.426 4.335 1.00 6.51 H new ATOM 0 HA LEU A 50 -1.822 -6.394 3.805 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.111 -4.096 2.840 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.538 -4.636 1.979 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.383 -3.314 4.694 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.986 -1.771 3.424 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.468 -1.975 2.519 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.920 -2.883 2.036 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -3.781 -3.552 4.979 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.852 -4.636 3.570 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.950 -5.125 5.024 1.00 8.14 H new ATOM 813 N GLU A 51 -0.750 -8.063 2.180 1.00 9.43 N ATOM 814 CA GLU A 51 -0.387 -9.045 1.205 1.00 11.90 C ATOM 815 C GLU A 51 -0.957 -8.779 -0.146 1.00 11.49 C ATOM 816 O GLU A 51 -2.076 -8.294 -0.305 1.00 9.88 O ATOM 817 CB GLU A 51 -0.550 -10.522 1.601 1.00 16.56 C ATOM 818 CG GLU A 51 -0.071 -10.971 2.983 1.00 26.06 C ATOM 819 CD GLU A 51 -0.306 -12.429 3.351 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.431 -12.822 3.761 1.00 33.44 O ATOM 821 OE2 GLU A 51 0.681 -13.212 3.340 1.00 32.13 O ATOM 0 H GLU A 51 -1.528 -8.402 2.745 1.00 9.43 H new ATOM 0 HA GLU A 51 0.693 -8.906 1.158 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.608 -10.770 1.522 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.025 -11.123 0.858 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.998 -10.771 3.053 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -0.562 -10.349 3.731 1.00 26.06 H new ATOM 828 N ASP A 52 -0.169 -9.136 -1.176 1.00 12.71 N ATOM 829 CA ASP A 52 -0.289 -8.596 -2.494 1.00 16.56 C ATOM 830 C ASP A 52 -1.542 -8.810 -3.272 1.00 15.83 C ATOM 831 O ASP A 52 -2.127 -7.961 -3.942 1.00 17.21 O ATOM 832 CB ASP A 52 0.912 -9.111 -3.304 1.00 21.05 C ATOM 833 CG ASP A 52 2.259 -8.940 -2.617 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.815 -7.810 -2.660 1.00 25.82 O ATOM 835 OD2 ASP A 52 2.735 -9.861 -1.901 1.00 28.37 O ATOM 0 H ASP A 52 0.578 -9.825 -1.088 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.320 -7.518 -2.334 1.00 16.56 H new ATOM 0 HB2 ASP A 52 0.761 -10.169 -3.521 1.00 21.05 H new ATOM 0 HB3 ASP A 52 0.938 -8.590 -4.261 1.00 21.05 H new ATOM 840 N GLY A 53 -2.014 -10.067 -3.348 1.00 15.00 N ATOM 841 CA GLY A 53 -3.134 -10.419 -4.165 1.00 11.77 C ATOM 842 C GLY A 53 -4.478 -10.294 -3.534 1.00 11.10 C ATOM 843 O GLY A 53 -5.460 -10.842 -4.033 1.00 11.25 O ATOM 0 H GLY A 53 -1.612 -10.851 -2.834 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.116 -9.794 -5.058 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -3.006 -11.450 -4.495 1.00 11.77 H new ATOM 847 N ARG A 54 -4.567 -9.580 -2.397 1.00 8.53 N ATOM 848 CA ARG A 54 -5.797 -9.180 -1.787 1.00 9.05 C ATOM 849 C ARG A 54 -6.152 -7.810 -2.255 1.00 8.96 C ATOM 850 O ARG A 54 -5.344 -7.070 -2.814 1.00 11.60 O ATOM 851 CB ARG A 54 -5.839 -9.414 -0.267 1.00 7.97 C ATOM 852 CG ARG A 54 -5.403 -10.780 0.267 1.00 9.62 C ATOM 853 CD ARG A 54 -5.665 -10.975 1.762 1.00 12.20 C ATOM 854 NE ARG A 54 -4.635 -11.872 2.357 1.00 18.23 N ATOM 855 CZ ARG A 54 -4.566 -13.212 2.109 1.00 22.08 C ATOM 856 NH1 ARG A 54 -5.586 -13.992 1.646 1.00 23.38 N ATOM 857 NH2 ARG A 54 -3.432 -13.874 2.481 1.00 25.50 N ATOM 0 H ARG A 54 -3.745 -9.268 -1.880 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.600 -9.838 -2.121 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.212 -8.657 0.204 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.860 -9.236 0.069 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -5.925 -11.559 -0.288 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -4.338 -10.911 0.075 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.653 -10.010 2.269 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -6.657 -11.401 1.911 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.943 -11.462 2.984 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -6.498 -13.578 1.455 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -5.436 -14.989 1.491 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -2.669 -13.367 2.930 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -3.347 -14.876 2.310 1.00 25.50 H new ATOM 871 N THR A 55 -7.438 -7.452 -2.095 1.00 9.05 N ATOM 872 CA THR A 55 -7.929 -6.153 -2.437 1.00 9.03 C ATOM 873 C THR A 55 -7.864 -5.228 -1.271 1.00 8.15 C ATOM 874 O THR A 55 -7.637 -5.588 -0.117 1.00 5.91 O ATOM 875 CB THR A 55 -9.322 -6.151 -2.995 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.339 -6.612 -2.117 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.414 -7.122 -4.184 1.00 11.71 C ATOM 0 H THR A 55 -8.152 -8.077 -1.720 1.00 9.05 H new ATOM 0 HA THR A 55 -7.268 -5.804 -3.230 1.00 9.03 H new ATOM 0 HB THR A 55 -9.489 -5.101 -3.233 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.207 -6.571 -2.571 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.428 -7.114 -4.583 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.716 -6.812 -4.962 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.163 -8.129 -3.852 1.00 11.71 H new ATOM 885 N LEU A 56 -8.183 -3.948 -1.534 1.00 6.91 N ATOM 886 CA LEU A 56 -8.287 -3.038 -0.436 1.00 8.29 C ATOM 887 C LEU A 56 -9.573 -3.269 0.279 1.00 8.05 C ATOM 888 O LEU A 56 -9.707 -2.965 1.464 1.00 10.17 O ATOM 889 CB LEU A 56 -8.069 -1.609 -0.964 1.00 6.60 C ATOM 890 CG LEU A 56 -6.865 -1.434 -1.904 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.736 -0.064 -2.591 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.602 -1.685 -1.062 1.00 9.85 C ATOM 0 H LEU A 56 -8.361 -3.556 -2.459 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.514 -3.201 0.315 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.969 -1.292 -1.490 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.945 -0.939 -0.113 1.00 6.60 H new ATOM 0 HG LEU A 56 -7.005 -2.140 -2.723 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -5.852 -0.058 -3.228 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.622 0.123 -3.198 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -6.643 0.715 -1.834 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.718 -1.571 -1.689 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.561 -0.966 -0.244 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.631 -2.696 -0.655 1.00 9.85 H new ATOM 904 N SER A 57 -10.601 -3.820 -0.390 1.00 8.92 N ATOM 905 CA SER A 57 -11.906 -4.046 0.151 1.00 9.00 C ATOM 906 C SER A 57 -11.946 -5.164 1.136 1.00 9.44 C ATOM 907 O SER A 57 -12.622 -5.059 2.158 1.00 10.91 O ATOM 908 CB SER A 57 -12.942 -4.385 -0.934 1.00 10.32 C ATOM 909 OG SER A 57 -14.209 -4.661 -0.355 1.00 13.59 O ATOM 0 H SER A 57 -10.517 -4.124 -1.360 1.00 8.92 H new ATOM 0 HA SER A 57 -12.151 -3.104 0.641 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.030 -3.552 -1.632 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.604 -5.248 -1.508 1.00 10.32 H new ATOM 0 HG SER A 57 -14.853 -4.873 -1.063 1.00 13.59 H new ATOM 915 N ASP A 58 -11.129 -6.185 0.823 1.00 9.11 N ATOM 916 CA ASP A 58 -10.935 -7.285 1.716 1.00 7.91 C ATOM 917 C ASP A 58 -10.401 -6.913 3.056 1.00 9.12 C ATOM 918 O ASP A 58 -10.776 -7.443 4.101 1.00 8.61 O ATOM 919 CB ASP A 58 -9.906 -8.291 1.174 1.00 8.41 C ATOM 920 CG ASP A 58 -10.336 -8.949 -0.130 1.00 11.50 C ATOM 921 OD1 ASP A 58 -11.446 -9.542 -0.176 1.00 11.70 O ATOM 922 OD2 ASP A 58 -9.507 -8.998 -1.078 1.00 10.05 O ATOM 0 H ASP A 58 -10.603 -6.249 -0.048 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.941 -7.696 1.803 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.956 -7.780 1.019 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.734 -9.064 1.923 1.00 8.41 H new ATOM 927 N TYR A 59 -9.448 -5.967 3.140 1.00 7.97 N ATOM 928 CA TYR A 59 -8.812 -5.477 4.323 1.00 8.45 C ATOM 929 C TYR A 59 -9.576 -4.395 5.005 1.00 10.98 C ATOM 930 O TYR A 59 -9.136 -3.788 5.979 1.00 12.95 O ATOM 931 CB TYR A 59 -7.393 -5.019 3.945 1.00 7.94 C ATOM 932 CG TYR A 59 -6.494 -6.207 3.964 1.00 6.91 C ATOM 933 CD1 TYR A 59 -6.130 -6.737 5.180 1.00 6.98 C ATOM 934 CD2 TYR A 59 -5.883 -6.711 2.840 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.151 -7.698 5.271 1.00 6.52 C ATOM 936 CE2 TYR A 59 -4.913 -7.684 2.879 1.00 5.39 C ATOM 937 CZ TYR A 59 -4.596 -8.196 4.116 1.00 6.76 C ATOM 938 OH TYR A 59 -3.469 -9.026 4.291 1.00 7.63 O ATOM 0 H TYR A 59 -9.092 -5.505 2.303 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.770 -6.285 5.053 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.394 -4.560 2.956 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -7.039 -4.264 4.647 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.621 -6.393 6.078 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -6.181 -6.322 1.877 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.823 -8.056 6.236 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -4.423 -8.030 1.981 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.756 -8.520 4.734 1.00 7.63 H new ATOM 948 N ASN A 60 -10.756 -4.068 4.447 1.00 12.38 N ATOM 949 CA ASN A 60 -11.475 -2.900 4.853 1.00 13.94 C ATOM 950 C ASN A 60 -10.766 -1.591 4.811 1.00 14.16 C ATOM 951 O ASN A 60 -10.867 -0.847 5.785 1.00 14.26 O ATOM 952 CB ASN A 60 -12.248 -3.189 6.150 1.00 19.23 C ATOM 953 CG ASN A 60 -13.368 -4.156 5.792 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.362 -5.255 6.343 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.336 -3.851 4.888 1.00 24.09 N ATOM 0 H ASN A 60 -11.212 -4.612 3.715 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.191 -2.711 4.053 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.590 -3.622 6.903 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.653 -2.269 6.572 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.060 -4.535 4.665 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -14.339 -2.939 4.432 1.00 24.09 H new ATOM 962 N ILE A 61 -10.113 -1.152 3.720 1.00 11.08 N ATOM 963 CA ILE A 61 -9.398 0.076 3.563 1.00 11.78 C ATOM 964 C ILE A 61 -10.291 1.034 2.852 1.00 13.74 C ATOM 965 O ILE A 61 -10.774 0.763 1.754 1.00 14.60 O ATOM 966 CB ILE A 61 -8.082 -0.117 2.870 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.238 -1.255 3.468 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.402 1.259 2.956 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.937 -1.495 2.704 1.00 11.42 C ATOM 0 H ILE A 61 -10.085 -1.712 2.868 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.137 0.482 4.540 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.212 -0.440 1.837 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.005 -1.021 4.507 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.826 -2.173 3.472 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.427 1.214 2.472 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.022 2.003 2.455 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.275 1.537 4.002 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.385 -2.309 3.173 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.165 -1.759 1.671 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.332 -0.589 2.722 1.00 11.42 H new ATOM 981 N GLN A 62 -10.700 2.086 3.584 1.00 13.97 N ATOM 982 CA GLN A 62 -11.650 3.073 3.175 1.00 15.52 C ATOM 983 C GLN A 62 -10.913 4.312 2.798 1.00 13.94 C ATOM 984 O GLN A 62 -9.706 4.426 3.003 1.00 12.15 O ATOM 985 CB GLN A 62 -12.736 3.255 4.248 1.00 19.53 C ATOM 986 CG GLN A 62 -13.677 2.059 4.406 1.00 26.38 C ATOM 987 CD GLN A 62 -14.801 2.214 5.421 1.00 30.61 C ATOM 988 OE1 GLN A 62 -15.981 2.398 5.127 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.410 2.075 6.716 1.00 32.71 N ATOM 0 H GLN A 62 -10.342 2.257 4.524 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.199 2.758 2.288 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.254 3.451 5.206 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.328 4.137 4.003 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.121 1.842 3.434 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.081 1.190 4.685 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -13.426 1.923 6.938 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.101 2.123 7.465 1.00 32.71 H new ATOM 998 N LYS A 63 -11.596 5.367 2.318 1.00 11.73 N ATOM 999 CA LYS A 63 -10.973 6.548 1.808 1.00 11.97 C ATOM 1000 C LYS A 63 -10.399 7.410 2.880 1.00 10.41 C ATOM 1001 O LYS A 63 -10.851 7.427 4.024 1.00 9.59 O ATOM 1002 CB LYS A 63 -11.952 7.368 0.951 1.00 13.73 C ATOM 1003 CG LYS A 63 -13.202 7.793 1.724 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.162 8.594 0.841 1.00 20.19 C ATOM 1005 CE LYS A 63 -15.324 9.204 1.627 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.077 10.632 1.931 1.00 25.97 N ATOM 0 H LYS A 63 -12.615 5.399 2.284 1.00 11.73 H new ATOM 0 HA LYS A 63 -10.147 6.205 1.185 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -11.443 8.256 0.575 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -12.249 6.779 0.083 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -13.711 6.909 2.109 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -12.911 8.394 2.586 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -13.610 9.390 0.342 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.559 7.944 0.061 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.245 9.106 1.053 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -15.467 8.652 2.556 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -15.882 11.018 2.464 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -14.211 10.721 2.499 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -14.965 11.162 1.043 1.00 25.97 H new ATOM 1020 N GLU A 64 -9.314 8.074 2.446 1.00 10.04 N ATOM 1021 CA GLU A 64 -8.438 8.884 3.234 1.00 10.94 C ATOM 1022 C GLU A 64 -7.780 8.073 4.296 1.00 9.74 C ATOM 1023 O GLU A 64 -7.402 8.631 5.325 1.00 9.42 O ATOM 1024 CB GLU A 64 -8.999 10.169 3.867 1.00 18.31 C ATOM 1025 CG GLU A 64 -9.241 11.208 2.771 1.00 24.16 C ATOM 1026 CD GLU A 64 -9.920 12.500 3.202 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -11.126 12.437 3.561 1.00 32.61 O ATOM 1028 OE2 GLU A 64 -9.268 13.578 3.177 1.00 31.72 O ATOM 0 H GLU A 64 -9.028 8.041 1.468 1.00 10.04 H new ATOM 0 HA GLU A 64 -7.736 9.245 2.482 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -9.930 9.953 4.392 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -8.300 10.559 4.606 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -8.281 11.460 2.321 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -9.847 10.747 1.991 1.00 24.16 H new ATOM 1035 N SER A 65 -7.710 6.733 4.200 1.00 6.85 N ATOM 1036 CA SER A 65 -7.051 6.017 5.248 1.00 6.90 C ATOM 1037 C SER A 65 -5.598 6.100 4.925 1.00 4.72 C ATOM 1038 O SER A 65 -5.194 6.381 3.798 1.00 3.91 O ATOM 1039 CB SER A 65 -7.373 4.514 5.192 1.00 7.28 C ATOM 1040 OG SER A 65 -8.704 4.167 5.545 1.00 10.56 O ATOM 0 H SER A 65 -8.088 6.169 3.439 1.00 6.85 H new ATOM 0 HA SER A 65 -7.349 6.429 6.212 1.00 6.90 H new ATOM 0 HB2 SER A 65 -7.176 4.154 4.182 1.00 7.28 H new ATOM 0 HB3 SER A 65 -6.689 3.987 5.857 1.00 7.28 H new ATOM 0 HG SER A 65 -9.269 4.181 4.744 1.00 10.56 H new ATOM 1046 N THR A 66 -4.761 5.860 5.950 1.00 4.48 N ATOM 1047 CA THR A 66 -3.354 6.075 5.811 1.00 3.80 C ATOM 1048 C THR A 66 -2.745 4.726 5.982 1.00 4.60 C ATOM 1049 O THR A 66 -2.877 3.988 6.957 1.00 5.33 O ATOM 1050 CB THR A 66 -2.744 7.035 6.789 1.00 2.85 C ATOM 1051 OG1 THR A 66 -3.385 8.298 6.694 1.00 2.15 O ATOM 1052 CG2 THR A 66 -1.236 7.198 6.536 1.00 3.40 C ATOM 0 H THR A 66 -5.054 5.521 6.866 1.00 4.48 H new ATOM 0 HA THR A 66 -3.165 6.541 4.844 1.00 3.80 H new ATOM 0 HB THR A 66 -2.883 6.631 7.792 1.00 2.85 H new ATOM 0 HG1 THR A 66 -2.982 8.918 7.337 1.00 2.15 H new ATOM 0 HG21 THR A 66 -0.819 7.899 7.259 1.00 3.40 H new ATOM 0 HG22 THR A 66 -0.743 6.232 6.642 1.00 3.40 H new ATOM 0 HG23 THR A 66 -1.075 7.579 5.527 1.00 3.40 H new ATOM 1060 N LEU A 67 -2.038 4.340 4.904 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.182 3.195 4.913 1.00 3.85 C ATOM 1062 C LEU A 67 0.224 3.657 5.084 1.00 3.80 C ATOM 1063 O LEU A 67 0.654 4.716 4.631 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.052 2.641 3.484 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.415 2.296 2.860 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.297 1.656 1.466 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.126 1.287 3.777 1.00 8.12 C ATOM 0 H LEU A 67 -2.062 4.832 4.011 1.00 4.17 H new ATOM 0 HA LEU A 67 -1.575 2.509 5.663 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -0.545 3.375 2.858 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.427 1.748 3.499 1.00 7.18 H new ATOM 0 HG LEU A 67 -2.966 3.230 2.754 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.293 1.437 1.081 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.791 2.346 0.791 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.724 0.732 1.537 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.096 1.029 3.351 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.518 0.387 3.867 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -3.268 1.729 4.763 1.00 8.12 H new ATOM 1079 N HIS A 68 1.062 2.748 5.615 1.00 2.94 N ATOM 1080 CA HIS A 68 2.470 2.973 5.723 1.00 4.17 C ATOM 1081 C HIS A 68 3.320 2.191 4.782 1.00 5.32 C ATOM 1082 O HIS A 68 3.189 0.977 4.634 1.00 7.70 O ATOM 1083 CB HIS A 68 2.951 2.709 7.160 1.00 5.57 C ATOM 1084 CG HIS A 68 2.483 3.817 8.055 1.00 9.95 C ATOM 1085 ND1 HIS A 68 2.857 5.145 8.011 1.00 13.74 N ATOM 1086 CD2 HIS A 68 1.765 3.605 9.191 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.346 5.685 9.149 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.745 4.785 9.906 1.00 16.30 N ATOM 0 H HIS A 68 0.757 1.843 5.975 1.00 2.94 H new ATOM 0 HA HIS A 68 2.594 4.020 5.445 1.00 4.17 H new ATOM 0 HB2 HIS A 68 2.565 1.753 7.514 1.00 5.57 H new ATOM 0 HB3 HIS A 68 4.039 2.642 7.184 1.00 5.57 H new ATOM 0 HD1 HIS A 68 3.397 5.617 7.285 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.294 2.678 9.482 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.423 6.731 9.405 1.00 14.75 H new ATOM 1096 N LEU A 69 4.265 2.852 4.090 1.00 5.29 N ATOM 1097 CA LEU A 69 5.191 2.283 3.160 1.00 3.97 C ATOM 1098 C LEU A 69 6.410 1.944 3.946 1.00 5.07 C ATOM 1099 O LEU A 69 7.136 2.827 4.401 1.00 4.34 O ATOM 1100 CB LEU A 69 5.365 3.262 1.987 1.00 6.08 C ATOM 1101 CG LEU A 69 6.499 2.939 0.999 1.00 7.37 C ATOM 1102 CD1 LEU A 69 6.555 1.509 0.437 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.470 3.984 -0.129 1.00 6.87 C ATOM 0 H LEU A 69 4.390 3.859 4.189 1.00 5.29 H new ATOM 0 HA LEU A 69 4.865 1.358 2.684 1.00 3.97 H new ATOM 0 HB2 LEU A 69 4.428 3.303 1.432 1.00 6.08 H new ATOM 0 HB3 LEU A 69 5.538 4.258 2.394 1.00 6.08 H new ATOM 0 HG LEU A 69 7.418 2.991 1.582 1.00 7.37 H new ATOM 0 HD11 LEU A 69 7.401 1.419 -0.245 1.00 9.96 H new ATOM 0 HD12 LEU A 69 6.673 0.800 1.257 1.00 9.96 H new ATOM 0 HD13 LEU A 69 5.631 1.293 -0.100 1.00 9.96 H new ATOM 0 HD21 LEU A 69 7.267 3.773 -0.841 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.508 3.942 -0.639 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.614 4.979 0.293 1.00 6.87 H new ATOM 1115 N VAL A 70 6.680 0.652 4.202 1.00 4.29 N ATOM 1116 CA VAL A 70 7.893 0.204 4.811 1.00 6.26 C ATOM 1117 C VAL A 70 8.773 -0.316 3.726 1.00 9.22 C ATOM 1118 O VAL A 70 8.313 -0.904 2.749 1.00 9.36 O ATOM 1119 CB VAL A 70 7.527 -0.849 5.815 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.702 -1.684 6.350 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.652 -0.221 6.912 1.00 8.54 C ATOM 0 H VAL A 70 6.034 -0.105 3.978 1.00 4.29 H new ATOM 0 HA VAL A 70 8.432 0.996 5.331 1.00 6.26 H new ATOM 0 HB VAL A 70 6.942 -1.605 5.292 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.331 -2.415 7.068 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.187 -2.202 5.522 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.422 -1.028 6.839 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.384 -0.983 7.644 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.205 0.578 7.406 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.746 0.188 6.465 1.00 8.54 H new ATOM 1131 N LEU A 71 10.106 -0.279 3.901 1.00 12.71 N ATOM 1132 CA LEU A 71 11.079 -0.866 3.033 1.00 16.06 C ATOM 1133 C LEU A 71 11.491 -2.129 3.707 1.00 18.09 C ATOM 1134 O LEU A 71 11.786 -2.166 4.901 1.00 19.26 O ATOM 1135 CB LEU A 71 12.380 -0.053 2.926 1.00 17.10 C ATOM 1136 CG LEU A 71 13.547 -0.732 2.190 1.00 19.37 C ATOM 1137 CD1 LEU A 71 13.144 -1.398 0.863 1.00 19.57 C ATOM 1138 CD2 LEU A 71 14.632 0.283 1.790 1.00 17.51 C ATOM 0 H LEU A 71 10.531 0.191 4.700 1.00 12.71 H new ATOM 0 HA LEU A 71 10.636 -0.958 2.041 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.156 0.886 2.420 1.00 17.10 H new ATOM 0 HB3 LEU A 71 12.711 0.198 3.934 1.00 17.10 H new ATOM 0 HG LEU A 71 13.898 -1.475 2.906 1.00 19.37 H new ATOM 0 HD11 LEU A 71 14.021 -1.855 0.404 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.394 -2.165 1.054 1.00 19.57 H new ATOM 0 HD13 LEU A 71 12.732 -0.647 0.189 1.00 19.57 H new ATOM 0 HD21 LEU A 71 15.440 -0.233 1.272 1.00 17.51 H new ATOM 0 HD22 LEU A 71 14.201 1.035 1.130 1.00 17.51 H new ATOM 0 HD23 LEU A 71 15.025 0.767 2.684 1.00 17.51 H new ATOM 1150 N ARG A 72 11.368 -3.214 2.923 1.00 21.47 N ATOM 1151 CA ARG A 72 11.926 -4.442 3.398 1.00 25.83 C ATOM 1152 C ARG A 72 12.748 -5.013 2.294 1.00 27.74 C ATOM 1153 O ARG A 72 12.442 -5.159 1.112 1.00 30.65 O ATOM 1154 CB ARG A 72 10.797 -5.443 3.695 1.00 28.49 C ATOM 1155 CG ARG A 72 11.088 -6.856 4.207 1.00 31.79 C ATOM 1156 CD ARG A 72 9.989 -7.752 4.783 1.00 34.05 C ATOM 1157 NE ARG A 72 8.925 -7.867 3.747 1.00 35.08 N ATOM 1158 CZ ARG A 72 7.920 -8.788 3.824 1.00 34.67 C ATOM 1159 NH1 ARG A 72 7.710 -9.625 4.882 1.00 35.02 N ATOM 1160 NH2 ARG A 72 7.016 -8.764 2.802 1.00 34.97 N ATOM 0 H ARG A 72 10.910 -3.247 2.012 1.00 21.47 H new ATOM 0 HA ARG A 72 12.513 -4.262 4.299 1.00 25.83 H new ATOM 0 HB2 ARG A 72 10.141 -4.971 4.426 1.00 28.49 H new ATOM 0 HB3 ARG A 72 10.222 -5.553 2.775 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.539 -7.404 3.379 1.00 31.79 H new ATOM 0 HG3 ARG A 72 11.852 -6.760 4.979 1.00 31.79 H new ATOM 0 HD2 ARG A 72 10.387 -8.735 5.036 1.00 34.05 H new ATOM 0 HD3 ARG A 72 9.587 -7.325 5.702 1.00 34.05 H new ATOM 0 HE ARG A 72 8.948 -7.233 2.949 1.00 35.08 H new ATOM 0 HH11 ARG A 72 8.329 -9.588 5.692 1.00 35.02 H new ATOM 0 HH12 ARG A 72 6.934 -10.287 4.862 1.00 35.02 H new ATOM 0 HH21 ARG A 72 7.118 -8.086 2.047 1.00 34.97 H new ATOM 0 HH22 ARG A 72 6.238 -9.424 2.794 1.00 34.97 H new ATOM 1174 N LEU A 73 13.975 -5.435 2.649 1.00 28.93 N ATOM 1175 CA LEU A 73 14.902 -6.037 1.741 1.00 30.76 C ATOM 1176 C LEU A 73 14.523 -7.431 1.375 1.00 32.18 C ATOM 1177 O LEU A 73 13.368 -7.852 1.429 1.00 32.31 O ATOM 1178 CB LEU A 73 16.383 -6.009 2.156 1.00 30.53 C ATOM 1179 CG LEU A 73 16.904 -4.688 2.746 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.266 -4.973 3.402 1.00 29.11 C ATOM 1181 CD2 LEU A 73 16.905 -3.536 1.728 1.00 29.57 C ATOM 0 H LEU A 73 14.334 -5.354 3.600 1.00 28.93 H new ATOM 0 HA LEU A 73 14.822 -5.383 0.873 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.547 -6.799 2.889 1.00 30.53 H new ATOM 0 HB3 LEU A 73 16.987 -6.255 1.283 1.00 30.53 H new ATOM 0 HG LEU A 73 16.224 -4.322 3.515 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.663 -4.053 3.831 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.142 -5.717 4.189 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.959 -5.352 2.651 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.283 -2.631 2.203 1.00 29.57 H new ATOM 0 HD22 LEU A 73 17.544 -3.797 0.884 1.00 29.57 H new ATOM 0 HD23 LEU A 73 15.889 -3.363 1.374 1.00 29.57 H new ATOM 1193 N ARG A 74 15.552 -8.203 0.983 1.00 33.82 N ATOM 1194 CA ARG A 74 15.361 -9.560 0.577 1.00 35.33 C ATOM 1195 C ARG A 74 15.517 -10.577 1.654 1.00 36.22 C ATOM 1196 O ARG A 74 16.296 -10.589 2.607 1.00 36.70 O ATOM 1197 CB ARG A 74 16.236 -9.941 -0.630 1.00 36.91 C ATOM 1198 CG ARG A 74 16.106 -9.112 -1.909 1.00 38.62 C ATOM 1199 CD ARG A 74 17.057 -9.510 -3.039 1.00 39.75 C ATOM 1200 NE ARG A 74 16.388 -10.732 -3.567 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.392 -11.233 -4.837 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.164 -10.581 -5.755 1.00 42.75 N ATOM 1203 NH2 ARG A 74 15.630 -12.281 -5.267 1.00 41.93 N ATOM 0 H ARG A 74 16.521 -7.885 0.947 1.00 33.82 H new ATOM 0 HA ARG A 74 14.311 -9.585 0.287 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.278 -9.900 -0.312 1.00 36.91 H new ATOM 0 HB3 ARG A 74 16.020 -10.979 -0.883 1.00 36.91 H new ATOM 0 HG2 ARG A 74 15.081 -9.191 -2.272 1.00 38.62 H new ATOM 0 HG3 ARG A 74 16.277 -8.064 -1.663 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.145 -8.730 -3.796 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.064 -9.717 -2.675 1.00 39.75 H new ATOM 0 HE ARG A 74 15.853 -11.269 -2.885 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.703 -9.760 -5.478 1.00 42.75 H new ATOM 0 HH12 ARG A 74 17.202 -10.915 -6.718 1.00 42.75 H new ATOM 0 HH21 ARG A 74 14.997 -12.751 -4.620 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.693 -12.594 -6.236 1.00 41.93 H new ATOM 1217 N GLY A 75 14.680 -11.620 1.510 1.00 36.31 N ATOM 1218 CA GLY A 75 14.677 -12.740 2.399 1.00 36.07 C ATOM 1219 C GLY A 75 13.592 -13.734 2.165 1.00 36.16 C ATOM 1220 O GLY A 75 13.656 -14.458 1.173 1.00 36.26 O ATOM 0 H GLY A 75 13.991 -11.687 0.761 1.00 36.31 H new ATOM 0 HA2 GLY A 75 15.637 -13.249 2.319 1.00 36.07 H new ATOM 0 HA3 GLY A 75 14.596 -12.371 3.422 1.00 36.07 H new ATOM 1224 N GLY A 76 12.515 -13.769 2.969 1.00 36.05 N ATOM 1225 CA GLY A 76 11.499 -14.776 2.953 1.00 36.19 C ATOM 1226 C GLY A 76 10.670 -14.484 4.195 1.00 36.20 C ATOM 1227 O GLY A 76 9.845 -15.383 4.511 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.842 -13.418 4.846 1.00 36.27 O ATOM 0 H GLY A 76 12.343 -13.051 3.673 1.00 36.05 H new ATOM 0 HA2 GLY A 76 10.895 -14.719 2.048 1.00 36.19 H new ATOM 0 HA3 GLY A 76 11.929 -15.777 2.987 1.00 36.19 H new TER 1232 GLY A 76