USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.634 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.197 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 0.124 (180deg=0.12) USER MOD Single : A 6 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.26) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 102:sc= 1.28 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc=0.000952 X(o=0.00095,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 0.0284 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -1.01 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.469 -0.878 -0.664 1.00 65.51 N ATOM 2 CA MET A 1 5.730 0.239 -0.088 1.00 24.22 C ATOM 3 C MET A 1 5.639 1.397 -1.076 1.00 10.42 C ATOM 4 O MET A 1 6.627 2.084 -1.336 1.00 51.42 O ATOM 5 CB MET A 1 6.400 0.708 1.206 1.00 74.24 C ATOM 6 CG MET A 1 5.445 0.798 2.385 1.00 2.33 C ATOM 7 SD MET A 1 5.803 -0.422 3.663 1.00 30.33 S ATOM 8 CE MET A 1 4.589 -1.681 3.278 1.00 33.52 C ATOM 0 H1 MET A 1 6.518 -1.654 0.026 1.00 65.51 H new ATOM 0 H2 MET A 1 5.985 -1.208 -1.523 1.00 65.51 H new ATOM 0 H3 MET A 1 7.432 -0.569 -0.907 1.00 65.51 H new ATOM 0 HA MET A 1 4.720 -0.103 0.138 1.00 24.22 H new ATOM 0 HB2 MET A 1 7.210 0.022 1.456 1.00 74.24 H new ATOM 0 HB3 MET A 1 6.851 1.686 1.038 1.00 74.24 H new ATOM 0 HG2 MET A 1 5.500 1.797 2.817 1.00 2.33 H new ATOM 0 HG3 MET A 1 4.423 0.659 2.031 1.00 2.33 H new ATOM 0 HE1 MET A 1 4.684 -2.506 3.984 1.00 33.52 H new ATOM 0 HE2 MET A 1 3.588 -1.255 3.350 1.00 33.52 H new ATOM 0 HE3 MET A 1 4.755 -2.049 2.266 1.00 33.52 H new ATOM 18 N LYS A 2 4.447 1.609 -1.624 1.00 2.23 N ATOM 19 CA LYS A 2 4.226 2.685 -2.582 1.00 54.15 C ATOM 20 C LYS A 2 5.195 2.577 -3.755 1.00 72.24 C ATOM 21 O LYS A 2 6.123 3.376 -3.883 1.00 14.03 O ATOM 22 CB LYS A 2 4.385 4.045 -1.900 1.00 13.44 C ATOM 23 CG LYS A 2 3.128 4.522 -1.193 1.00 15.00 C ATOM 24 CD LYS A 2 3.382 5.793 -0.399 1.00 75.35 C ATOM 25 CE LYS A 2 2.120 6.275 0.299 1.00 34.05 C ATOM 26 NZ LYS A 2 2.146 5.978 1.758 1.00 35.44 N ATOM 0 H LYS A 2 3.619 1.049 -1.421 1.00 2.23 H new ATOM 0 HA LYS A 2 3.209 2.594 -2.963 1.00 54.15 H new ATOM 0 HB2 LYS A 2 5.198 3.986 -1.177 1.00 13.44 H new ATOM 0 HB3 LYS A 2 4.675 4.785 -2.646 1.00 13.44 H new ATOM 0 HG2 LYS A 2 2.343 4.702 -1.927 1.00 15.00 H new ATOM 0 HG3 LYS A 2 2.767 3.741 -0.524 1.00 15.00 H new ATOM 0 HD2 LYS A 2 4.162 5.611 0.341 1.00 75.35 H new ATOM 0 HD3 LYS A 2 3.751 6.572 -1.066 1.00 75.35 H new ATOM 0 HE2 LYS A 2 2.009 7.349 0.149 1.00 34.05 H new ATOM 0 HE3 LYS A 2 1.250 5.799 -0.153 1.00 34.05 H new ATOM 0 HZ1 LYS A 2 1.269 6.322 2.198 1.00 35.44 H new ATOM 0 HZ2 LYS A 2 2.226 4.951 1.902 1.00 35.44 H new ATOM 0 HZ3 LYS A 2 2.962 6.453 2.195 1.00 35.44 H new ATOM 40 N PHE A 3 4.973 1.584 -4.611 1.00 13.51 N ATOM 41 CA PHE A 3 5.826 1.372 -5.774 1.00 4.40 C ATOM 42 C PHE A 3 5.798 2.586 -6.698 1.00 1.30 C ATOM 43 O PHE A 3 4.943 3.463 -6.565 1.00 64.44 O ATOM 44 CB PHE A 3 5.381 0.124 -6.539 1.00 40.42 C ATOM 45 CG PHE A 3 5.920 -1.155 -5.965 1.00 42.35 C ATOM 46 CD1 PHE A 3 6.624 -2.044 -6.761 1.00 72.14 C ATOM 47 CD2 PHE A 3 5.723 -1.468 -4.630 1.00 52.12 C ATOM 48 CE1 PHE A 3 7.122 -3.222 -6.237 1.00 14.04 C ATOM 49 CE2 PHE A 3 6.219 -2.644 -4.100 1.00 14.12 C ATOM 50 CZ PHE A 3 6.918 -3.523 -4.904 1.00 53.42 C ATOM 0 H PHE A 3 4.209 0.914 -4.520 1.00 13.51 H new ATOM 0 HA PHE A 3 6.848 1.229 -5.422 1.00 4.40 H new ATOM 0 HB2 PHE A 3 4.292 0.080 -6.544 1.00 40.42 H new ATOM 0 HB3 PHE A 3 5.702 0.210 -7.577 1.00 40.42 H new ATOM 0 HD1 PHE A 3 6.786 -1.814 -7.804 1.00 72.14 H new ATOM 0 HD2 PHE A 3 5.176 -0.786 -3.996 1.00 52.12 H new ATOM 0 HE1 PHE A 3 7.670 -3.906 -6.868 1.00 14.04 H new ATOM 0 HE2 PHE A 3 6.060 -2.876 -3.057 1.00 14.12 H new ATOM 0 HZ PHE A 3 7.304 -4.443 -4.492 1.00 53.42 H new ATOM 60 N LYS A 4 6.740 2.631 -7.634 1.00 54.55 N ATOM 61 CA LYS A 4 6.824 3.736 -8.582 1.00 44.22 C ATOM 62 C LYS A 4 6.523 3.261 -10.000 1.00 15.30 C ATOM 63 O LYS A 4 6.025 4.024 -10.828 1.00 51.32 O ATOM 64 CB LYS A 4 8.215 4.373 -8.532 1.00 0.14 C ATOM 65 CG LYS A 4 8.706 4.650 -7.121 1.00 62.12 C ATOM 66 CD LYS A 4 9.772 3.653 -6.696 1.00 53.42 C ATOM 67 CE LYS A 4 11.142 4.042 -7.229 1.00 63.31 C ATOM 68 NZ LYS A 4 11.662 3.043 -8.204 1.00 20.35 N ATOM 0 H LYS A 4 7.456 1.915 -7.756 1.00 54.55 H new ATOM 0 HA LYS A 4 6.079 4.480 -8.301 1.00 44.22 H new ATOM 0 HB2 LYS A 4 8.925 3.715 -9.032 1.00 0.14 H new ATOM 0 HB3 LYS A 4 8.198 5.308 -9.092 1.00 0.14 H new ATOM 0 HG2 LYS A 4 9.110 5.661 -7.067 1.00 62.12 H new ATOM 0 HG3 LYS A 4 7.867 4.605 -6.427 1.00 62.12 H new ATOM 0 HD2 LYS A 4 9.806 3.597 -5.608 1.00 53.42 H new ATOM 0 HD3 LYS A 4 9.508 2.660 -7.058 1.00 53.42 H new ATOM 0 HE2 LYS A 4 11.081 5.019 -7.708 1.00 63.31 H new ATOM 0 HE3 LYS A 4 11.841 4.137 -6.398 1.00 63.31 H new ATOM 0 HZ1 LYS A 4 12.540 3.400 -8.632 1.00 20.35 H new ATOM 0 HZ2 LYS A 4 11.856 2.147 -7.713 1.00 20.35 H new ATOM 0 HZ3 LYS A 4 10.954 2.883 -8.948 1.00 20.35 H new ATOM 82 N PHE A 5 6.825 1.996 -10.272 1.00 44.34 N ATOM 83 CA PHE A 5 6.586 1.420 -11.590 1.00 73.42 C ATOM 84 C PHE A 5 5.172 0.854 -11.688 1.00 12.35 C ATOM 85 O PHE A 5 4.549 0.891 -12.748 1.00 20.02 O ATOM 86 CB PHE A 5 7.608 0.319 -11.882 1.00 42.54 C ATOM 87 CG PHE A 5 9.019 0.825 -11.988 1.00 73.24 C ATOM 88 CD1 PHE A 5 9.519 1.272 -13.201 1.00 1.15 C ATOM 89 CD2 PHE A 5 9.844 0.852 -10.876 1.00 23.00 C ATOM 90 CE1 PHE A 5 10.816 1.738 -13.302 1.00 5.15 C ATOM 91 CE2 PHE A 5 11.142 1.317 -10.971 1.00 2.22 C ATOM 92 CZ PHE A 5 11.629 1.760 -12.185 1.00 63.33 C ATOM 0 H PHE A 5 7.236 1.350 -9.598 1.00 44.34 H new ATOM 0 HA PHE A 5 6.694 2.213 -12.330 1.00 73.42 H new ATOM 0 HB2 PHE A 5 7.558 -0.431 -11.093 1.00 42.54 H new ATOM 0 HB3 PHE A 5 7.338 -0.179 -12.813 1.00 42.54 H new ATOM 0 HD1 PHE A 5 8.888 1.256 -14.077 1.00 1.15 H new ATOM 0 HD2 PHE A 5 9.469 0.506 -9.924 1.00 23.00 H new ATOM 0 HE1 PHE A 5 11.194 2.085 -14.253 1.00 5.15 H new ATOM 0 HE2 PHE A 5 11.775 1.334 -10.096 1.00 2.22 H new ATOM 0 HZ PHE A 5 12.643 2.123 -12.261 1.00 63.33 H new ATOM 102 N ASN A 6 4.672 0.331 -10.573 1.00 0.24 N ATOM 103 CA ASN A 6 3.332 -0.243 -10.532 1.00 22.34 C ATOM 104 C ASN A 6 2.302 0.739 -11.080 1.00 11.44 C ATOM 105 O ASN A 6 2.537 1.945 -11.157 1.00 4.42 O ATOM 106 CB ASN A 6 2.967 -0.636 -9.099 1.00 31.42 C ATOM 107 CG ASN A 6 3.175 -2.115 -8.834 1.00 30.10 C ATOM 108 OD1 ASN A 6 4.138 -2.713 -9.314 1.00 20.44 O ATOM 109 ND2 ASN A 6 2.270 -2.712 -8.067 1.00 52.31 N ATOM 0 H ASN A 6 5.175 0.293 -9.686 1.00 0.24 H new ATOM 0 HA ASN A 6 3.326 -1.135 -11.159 1.00 22.34 H new ATOM 0 HB2 ASN A 6 3.571 -0.056 -8.401 1.00 31.42 H new ATOM 0 HB3 ASN A 6 1.925 -0.379 -8.909 1.00 31.42 H new ATOM 0 HD21 ASN A 6 2.357 -3.706 -7.854 1.00 52.31 H new ATOM 0 HD22 ASN A 6 1.488 -2.177 -7.690 1.00 52.31 H new ATOM 116 N PRO A 7 1.131 0.213 -11.469 1.00 42.41 N ATOM 117 CA PRO A 7 0.041 1.027 -12.016 1.00 33.44 C ATOM 118 C PRO A 7 -0.601 1.921 -10.960 1.00 65.01 C ATOM 119 O PRO A 7 -1.052 3.027 -11.259 1.00 52.01 O ATOM 120 CB PRO A 7 -0.963 -0.016 -12.515 1.00 11.32 C ATOM 121 CG PRO A 7 -0.695 -1.226 -11.688 1.00 52.14 C ATOM 122 CD PRO A 7 0.782 -1.216 -11.406 1.00 14.44 C ATOM 0 HA PRO A 7 0.390 1.709 -12.791 1.00 33.44 H new ATOM 0 HB2 PRO A 7 -1.989 0.330 -12.389 1.00 11.32 H new ATOM 0 HB3 PRO A 7 -0.824 -0.223 -13.576 1.00 11.32 H new ATOM 0 HG2 PRO A 7 -1.269 -1.201 -10.762 1.00 52.14 H new ATOM 0 HG3 PRO A 7 -0.985 -2.133 -12.218 1.00 52.14 H new ATOM 0 HD2 PRO A 7 1.007 -1.642 -10.428 1.00 14.44 H new ATOM 0 HD3 PRO A 7 1.336 -1.798 -12.143 1.00 14.44 H new ATOM 130 N THR A 8 -0.637 1.436 -9.723 1.00 33.12 N ATOM 131 CA THR A 8 -1.224 2.191 -8.623 1.00 1.00 C ATOM 132 C THR A 8 -0.523 3.533 -8.442 1.00 31.41 C ATOM 133 O THR A 8 -1.068 4.451 -7.831 1.00 50.22 O ATOM 134 CB THR A 8 -1.152 1.405 -7.300 1.00 72.44 C ATOM 135 OG1 THR A 8 -2.052 1.974 -6.343 1.00 20.42 O ATOM 136 CG2 THR A 8 0.263 1.413 -6.742 1.00 13.12 C ATOM 0 H THR A 8 -0.266 0.523 -9.458 1.00 33.12 H new ATOM 0 HA THR A 8 -2.270 2.361 -8.879 1.00 1.00 H new ATOM 0 HB THR A 8 -1.440 0.373 -7.500 1.00 72.44 H new ATOM 0 HG1 THR A 8 -2.002 1.468 -5.505 1.00 20.42 H new ATOM 0 HG21 THR A 8 0.289 0.852 -5.808 1.00 13.12 H new ATOM 0 HG22 THR A 8 0.940 0.952 -7.461 1.00 13.12 H new ATOM 0 HG23 THR A 8 0.575 2.441 -6.557 1.00 13.12 H new ATOM 144 N GLY A 9 0.689 3.639 -8.978 1.00 2.24 N ATOM 145 CA GLY A 9 1.444 4.873 -8.864 1.00 44.34 C ATOM 146 C GLY A 9 0.649 6.083 -9.312 1.00 53.15 C ATOM 147 O GLY A 9 0.702 7.140 -8.682 1.00 32.31 O ATOM 0 H GLY A 9 1.161 2.893 -9.489 1.00 2.24 H new ATOM 0 HA2 GLY A 9 1.756 5.010 -7.829 1.00 44.34 H new ATOM 0 HA3 GLY A 9 2.352 4.797 -9.463 1.00 44.34 H new ATOM 151 N THR A 10 -0.091 5.931 -10.407 1.00 12.04 N ATOM 152 CA THR A 10 -0.899 7.020 -10.940 1.00 40.25 C ATOM 153 C THR A 10 -2.157 7.233 -10.105 1.00 65.45 C ATOM 154 O THR A 10 -2.452 8.352 -9.685 1.00 71.33 O ATOM 155 CB THR A 10 -1.306 6.754 -12.402 1.00 61.30 C ATOM 156 OG1 THR A 10 -0.140 6.525 -13.201 1.00 41.02 O ATOM 157 CG2 THR A 10 -2.092 7.927 -12.967 1.00 73.23 C ATOM 0 H THR A 10 -0.147 5.064 -10.941 1.00 12.04 H new ATOM 0 HA THR A 10 -0.283 7.919 -10.899 1.00 40.25 H new ATOM 0 HB THR A 10 -1.941 5.868 -12.424 1.00 61.30 H new ATOM 0 HG1 THR A 10 -0.407 6.355 -14.128 1.00 41.02 H new ATOM 0 HG21 THR A 10 -2.368 7.716 -14.000 1.00 73.23 H new ATOM 0 HG22 THR A 10 -2.994 8.080 -12.374 1.00 73.23 H new ATOM 0 HG23 THR A 10 -1.478 8.827 -12.932 1.00 73.23 H new ATOM 165 N ILE A 11 -2.893 6.152 -9.868 1.00 3.30 N ATOM 166 CA ILE A 11 -4.118 6.221 -9.081 1.00 42.21 C ATOM 167 C ILE A 11 -3.862 6.859 -7.720 1.00 25.22 C ATOM 168 O ILE A 11 -4.511 7.836 -7.348 1.00 0.23 O ATOM 169 CB ILE A 11 -4.733 4.825 -8.874 1.00 20.43 C ATOM 170 CG1 ILE A 11 -5.083 4.192 -10.222 1.00 51.33 C ATOM 171 CG2 ILE A 11 -5.967 4.916 -7.989 1.00 32.31 C ATOM 172 CD1 ILE A 11 -4.093 3.140 -10.671 1.00 54.14 C ATOM 0 H ILE A 11 -2.662 5.219 -10.209 1.00 3.30 H new ATOM 0 HA ILE A 11 -4.819 6.838 -9.642 1.00 42.21 H new ATOM 0 HB ILE A 11 -3.999 4.191 -8.377 1.00 20.43 H new ATOM 0 HG12 ILE A 11 -6.074 3.742 -10.157 1.00 51.33 H new ATOM 0 HG13 ILE A 11 -5.137 4.975 -10.979 1.00 51.33 H new ATOM 0 HG21 ILE A 11 -6.391 3.921 -7.852 1.00 32.31 H new ATOM 0 HG22 ILE A 11 -5.690 5.329 -7.019 1.00 32.31 H new ATOM 0 HG23 ILE A 11 -6.706 5.563 -8.461 1.00 32.31 H new ATOM 0 HD11 ILE A 11 -4.404 2.735 -11.634 1.00 54.14 H new ATOM 0 HD12 ILE A 11 -3.105 3.589 -10.769 1.00 54.14 H new ATOM 0 HD13 ILE A 11 -4.056 2.337 -9.934 1.00 54.14 H new ATOM 184 N VAL A 12 -2.909 6.300 -6.980 1.00 62.44 N ATOM 185 CA VAL A 12 -2.564 6.815 -5.661 1.00 23.01 C ATOM 186 C VAL A 12 -2.236 8.303 -5.720 1.00 74.23 C ATOM 187 O VAL A 12 -2.470 9.040 -4.762 1.00 43.13 O ATOM 188 CB VAL A 12 -1.363 6.060 -5.060 1.00 12.11 C ATOM 189 CG1 VAL A 12 -0.943 6.689 -3.740 1.00 34.31 C ATOM 190 CG2 VAL A 12 -1.698 4.588 -4.876 1.00 31.41 C ATOM 0 H VAL A 12 -2.362 5.490 -7.272 1.00 62.44 H new ATOM 0 HA VAL A 12 -3.436 6.663 -5.024 1.00 23.01 H new ATOM 0 HB VAL A 12 -0.525 6.135 -5.753 1.00 12.11 H new ATOM 0 HG11 VAL A 12 -0.094 6.142 -3.330 1.00 34.31 H new ATOM 0 HG12 VAL A 12 -0.660 7.728 -3.906 1.00 34.31 H new ATOM 0 HG13 VAL A 12 -1.774 6.648 -3.036 1.00 34.31 H new ATOM 0 HG21 VAL A 12 -0.839 4.070 -4.451 1.00 31.41 H new ATOM 0 HG22 VAL A 12 -2.550 4.490 -4.204 1.00 31.41 H new ATOM 0 HG23 VAL A 12 -1.946 4.148 -5.842 1.00 31.41 H new ATOM 200 N LYS A 13 -1.695 8.739 -6.852 1.00 64.14 N ATOM 201 CA LYS A 13 -1.336 10.140 -7.040 1.00 20.24 C ATOM 202 C LYS A 13 -2.575 10.986 -7.314 1.00 43.43 C ATOM 203 O LYS A 13 -2.650 12.146 -6.907 1.00 31.34 O ATOM 204 CB LYS A 13 -0.341 10.283 -8.194 1.00 10.05 C ATOM 205 CG LYS A 13 -0.902 11.031 -9.391 1.00 22.41 C ATOM 206 CD LYS A 13 0.121 11.139 -10.509 1.00 52.15 C ATOM 207 CE LYS A 13 1.357 11.903 -10.062 1.00 5.21 C ATOM 208 NZ LYS A 13 2.051 12.556 -11.207 1.00 14.12 N ATOM 0 H LYS A 13 -1.495 8.142 -7.654 1.00 64.14 H new ATOM 0 HA LYS A 13 -0.870 10.497 -6.121 1.00 20.24 H new ATOM 0 HB2 LYS A 13 0.547 10.803 -7.835 1.00 10.05 H new ATOM 0 HB3 LYS A 13 -0.022 9.291 -8.513 1.00 10.05 H new ATOM 0 HG2 LYS A 13 -1.791 10.518 -9.758 1.00 22.41 H new ATOM 0 HG3 LYS A 13 -1.214 12.029 -9.084 1.00 22.41 H new ATOM 0 HD2 LYS A 13 0.409 10.140 -10.838 1.00 52.15 H new ATOM 0 HD3 LYS A 13 -0.327 11.640 -11.367 1.00 52.15 H new ATOM 0 HE2 LYS A 13 1.071 12.660 -9.331 1.00 5.21 H new ATOM 0 HE3 LYS A 13 2.045 11.221 -9.562 1.00 5.21 H new ATOM 0 HZ1 LYS A 13 2.888 13.066 -10.860 1.00 14.12 H new ATOM 0 HZ2 LYS A 13 2.346 11.832 -11.893 1.00 14.12 H new ATOM 0 HZ3 LYS A 13 1.404 13.226 -11.669 1.00 14.12 H new ATOM 222 N LYS A 14 -3.545 10.400 -8.007 1.00 30.32 N ATOM 223 CA LYS A 14 -4.782 11.098 -8.334 1.00 53.40 C ATOM 224 C LYS A 14 -5.709 11.159 -7.124 1.00 73.12 C ATOM 225 O LYS A 14 -6.230 12.221 -6.781 1.00 3.15 O ATOM 226 CB LYS A 14 -5.491 10.404 -9.499 1.00 54.20 C ATOM 227 CG LYS A 14 -4.717 10.463 -10.804 1.00 51.14 C ATOM 228 CD LYS A 14 -4.375 11.894 -11.186 1.00 33.40 C ATOM 229 CE LYS A 14 -3.694 11.961 -12.544 1.00 73.43 C ATOM 230 NZ LYS A 14 -4.679 12.102 -13.652 1.00 52.42 N ATOM 0 H LYS A 14 -3.498 9.442 -8.353 1.00 30.32 H new ATOM 0 HA LYS A 14 -4.528 12.117 -8.627 1.00 53.40 H new ATOM 0 HB2 LYS A 14 -5.666 9.361 -9.237 1.00 54.20 H new ATOM 0 HB3 LYS A 14 -6.468 10.864 -9.645 1.00 54.20 H new ATOM 0 HG2 LYS A 14 -3.800 9.881 -10.711 1.00 51.14 H new ATOM 0 HG3 LYS A 14 -5.306 10.004 -11.598 1.00 51.14 H new ATOM 0 HD2 LYS A 14 -5.285 12.494 -11.204 1.00 33.40 H new ATOM 0 HD3 LYS A 14 -3.722 12.328 -10.429 1.00 33.40 H new ATOM 0 HE2 LYS A 14 -3.003 12.804 -12.563 1.00 73.43 H new ATOM 0 HE3 LYS A 14 -3.101 11.059 -12.698 1.00 73.43 H new ATOM 0 HZ1 LYS A 14 -4.175 12.144 -14.561 1.00 52.42 H new ATOM 0 HZ2 LYS A 14 -5.323 11.285 -13.650 1.00 52.42 H new ATOM 0 HZ3 LYS A 14 -5.228 12.975 -13.520 1.00 52.42 H new ATOM 244 N LEU A 15 -5.911 10.014 -6.481 1.00 44.12 N ATOM 245 CA LEU A 15 -6.774 9.937 -5.308 1.00 0.22 C ATOM 246 C LEU A 15 -6.308 10.904 -4.224 1.00 44.23 C ATOM 247 O LEU A 15 -7.115 11.440 -3.464 1.00 74.53 O ATOM 248 CB LEU A 15 -6.795 8.510 -4.759 1.00 32.35 C ATOM 249 CG LEU A 15 -7.786 7.551 -5.419 1.00 72.15 C ATOM 250 CD1 LEU A 15 -9.188 7.771 -4.872 1.00 40.22 C ATOM 251 CD2 LEU A 15 -7.769 7.724 -6.931 1.00 44.22 C ATOM 0 H LEU A 15 -5.489 9.126 -6.752 1.00 44.12 H new ATOM 0 HA LEU A 15 -7.783 10.218 -5.611 1.00 0.22 H new ATOM 0 HB2 LEU A 15 -5.794 8.090 -4.857 1.00 32.35 H new ATOM 0 HB3 LEU A 15 -7.019 8.555 -3.693 1.00 32.35 H new ATOM 0 HG LEU A 15 -7.483 6.530 -5.186 1.00 72.15 H new ATOM 0 HD11 LEU A 15 -9.879 7.079 -5.354 1.00 40.22 H new ATOM 0 HD12 LEU A 15 -9.190 7.596 -3.796 1.00 40.22 H new ATOM 0 HD13 LEU A 15 -9.501 8.796 -5.074 1.00 40.22 H new ATOM 0 HD21 LEU A 15 -8.480 7.034 -7.384 1.00 44.22 H new ATOM 0 HD22 LEU A 15 -8.046 8.748 -7.183 1.00 44.22 H new ATOM 0 HD23 LEU A 15 -6.769 7.515 -7.310 1.00 44.22 H new ATOM 263 N THR A 16 -4.998 11.126 -4.160 1.00 33.04 N ATOM 264 CA THR A 16 -4.424 12.029 -3.171 1.00 10.25 C ATOM 265 C THR A 16 -4.691 13.485 -3.535 1.00 15.14 C ATOM 266 O THR A 16 -4.789 14.345 -2.659 1.00 63.34 O ATOM 267 CB THR A 16 -2.905 11.817 -3.032 1.00 3.45 C ATOM 268 OG1 THR A 16 -2.634 10.476 -2.610 1.00 65.12 O ATOM 269 CG2 THR A 16 -2.311 12.798 -2.032 1.00 2.13 C ATOM 0 H THR A 16 -4.315 10.692 -4.782 1.00 33.04 H new ATOM 0 HA THR A 16 -4.904 11.802 -2.219 1.00 10.25 H new ATOM 0 HB THR A 16 -2.446 11.991 -4.005 1.00 3.45 H new ATOM 0 HG1 THR A 16 -2.346 9.943 -3.380 1.00 65.12 H new ATOM 0 HG21 THR A 16 -1.237 12.629 -1.951 1.00 2.13 H new ATOM 0 HG22 THR A 16 -2.493 13.818 -2.371 1.00 2.13 H new ATOM 0 HG23 THR A 16 -2.776 12.651 -1.057 1.00 2.13 H new ATOM 277 N GLN A 17 -4.810 13.754 -4.831 1.00 20.02 N ATOM 278 CA GLN A 17 -5.066 15.107 -5.309 1.00 54.24 C ATOM 279 C GLN A 17 -6.314 15.689 -4.654 1.00 15.12 C ATOM 280 O GLN A 17 -6.453 16.906 -4.531 1.00 52.32 O ATOM 281 CB GLN A 17 -5.226 15.111 -6.831 1.00 12.03 C ATOM 282 CG GLN A 17 -4.934 16.459 -7.470 1.00 12.13 C ATOM 283 CD GLN A 17 -4.496 16.337 -8.916 1.00 35.10 C ATOM 284 OE1 GLN A 17 -5.312 16.434 -9.834 1.00 3.53 O ATOM 285 NE2 GLN A 17 -3.203 16.122 -9.127 1.00 52.13 N ATOM 0 H GLN A 17 -4.733 13.053 -5.568 1.00 20.02 H new ATOM 0 HA GLN A 17 -4.212 15.728 -5.038 1.00 54.24 H new ATOM 0 HB2 GLN A 17 -4.559 14.363 -7.260 1.00 12.03 H new ATOM 0 HB3 GLN A 17 -6.244 14.812 -7.082 1.00 12.03 H new ATOM 0 HG2 GLN A 17 -5.826 17.083 -7.416 1.00 12.13 H new ATOM 0 HG3 GLN A 17 -4.155 16.966 -6.900 1.00 12.13 H new ATOM 0 HE21 GLN A 17 -2.563 16.048 -8.337 1.00 52.13 H new ATOM 0 HE22 GLN A 17 -2.850 16.030 -10.080 1.00 52.13 H new ATOM 294 N TYR A 18 -7.220 14.812 -4.235 1.00 1.23 N ATOM 295 CA TYR A 18 -8.458 15.239 -3.594 1.00 11.20 C ATOM 296 C TYR A 18 -8.323 15.212 -2.075 1.00 3.14 C ATOM 297 O TYR A 18 -8.987 15.970 -1.368 1.00 44.24 O ATOM 298 CB TYR A 18 -9.618 14.342 -4.030 1.00 10.31 C ATOM 299 CG TYR A 18 -9.881 14.373 -5.518 1.00 40.35 C ATOM 300 CD1 TYR A 18 -10.969 15.064 -6.037 1.00 55.01 C ATOM 301 CD2 TYR A 18 -9.042 13.711 -6.406 1.00 51.22 C ATOM 302 CE1 TYR A 18 -11.214 15.095 -7.396 1.00 72.55 C ATOM 303 CE2 TYR A 18 -9.278 13.738 -7.767 1.00 32.50 C ATOM 304 CZ TYR A 18 -10.366 14.430 -8.257 1.00 44.32 C ATOM 305 OH TYR A 18 -10.605 14.458 -9.612 1.00 71.30 O ATOM 0 H TYR A 18 -7.120 13.801 -4.328 1.00 1.23 H new ATOM 0 HA TYR A 18 -8.663 16.264 -3.904 1.00 11.20 H new ATOM 0 HB2 TYR A 18 -9.406 13.316 -3.728 1.00 10.31 H new ATOM 0 HB3 TYR A 18 -10.522 14.649 -3.503 1.00 10.31 H new ATOM 0 HD1 TYR A 18 -11.635 15.586 -5.366 1.00 55.01 H new ATOM 0 HD2 TYR A 18 -8.191 13.166 -6.026 1.00 51.22 H new ATOM 0 HE1 TYR A 18 -12.065 15.637 -7.782 1.00 72.55 H new ATOM 0 HE2 TYR A 18 -8.614 13.220 -8.444 1.00 32.50 H new ATOM 0 HH TYR A 18 -9.914 13.941 -10.077 1.00 71.30 H new ATOM 315 N GLU A 19 -7.457 14.333 -1.580 1.00 30.14 N ATOM 316 CA GLU A 19 -7.234 14.206 -0.144 1.00 52.52 C ATOM 317 C GLU A 19 -6.437 15.393 0.389 1.00 13.53 C ATOM 318 O GLU A 19 -6.686 15.874 1.495 1.00 3.43 O ATOM 319 CB GLU A 19 -6.497 12.902 0.167 1.00 12.11 C ATOM 320 CG GLU A 19 -7.260 11.657 -0.254 1.00 24.02 C ATOM 321 CD GLU A 19 -8.429 11.352 0.662 1.00 72.24 C ATOM 322 OE1 GLU A 19 -8.345 11.686 1.862 1.00 21.42 O ATOM 323 OE2 GLU A 19 -9.428 10.779 0.178 1.00 11.33 O ATOM 0 H GLU A 19 -6.899 13.699 -2.151 1.00 30.14 H new ATOM 0 HA GLU A 19 -8.206 14.192 0.349 1.00 52.52 H new ATOM 0 HB2 GLU A 19 -5.530 12.912 -0.335 1.00 12.11 H new ATOM 0 HB3 GLU A 19 -6.300 12.852 1.238 1.00 12.11 H new ATOM 0 HG2 GLU A 19 -7.626 11.787 -1.273 1.00 24.02 H new ATOM 0 HG3 GLU A 19 -6.580 10.805 -0.265 1.00 24.02 H new ATOM 330 N ILE A 20 -5.479 15.860 -0.404 1.00 71.23 N ATOM 331 CA ILE A 20 -4.646 16.990 -0.013 1.00 12.14 C ATOM 332 C ILE A 20 -5.499 18.189 0.387 1.00 13.21 C ATOM 333 O ILE A 20 -5.118 18.973 1.256 1.00 51.03 O ATOM 334 CB ILE A 20 -3.694 17.408 -1.148 1.00 63.25 C ATOM 335 CG1 ILE A 20 -2.802 16.232 -1.554 1.00 1.41 C ATOM 336 CG2 ILE A 20 -2.848 18.598 -0.720 1.00 73.01 C ATOM 337 CD1 ILE A 20 -2.559 16.144 -3.044 1.00 51.23 C ATOM 0 H ILE A 20 -5.260 15.473 -1.322 1.00 71.23 H new ATOM 0 HA ILE A 20 -4.056 16.665 0.843 1.00 12.14 H new ATOM 0 HB ILE A 20 -4.290 17.703 -2.011 1.00 63.25 H new ATOM 0 HG12 ILE A 20 -1.844 16.320 -1.042 1.00 1.41 H new ATOM 0 HG13 ILE A 20 -3.261 15.304 -1.214 1.00 1.41 H new ATOM 0 HG21 ILE A 20 -2.180 18.881 -1.534 1.00 73.01 H new ATOM 0 HG22 ILE A 20 -3.499 19.438 -0.476 1.00 73.01 H new ATOM 0 HG23 ILE A 20 -2.258 18.329 0.156 1.00 73.01 H new ATOM 0 HD11 ILE A 20 -1.919 15.288 -3.258 1.00 51.23 H new ATOM 0 HD12 ILE A 20 -3.511 16.024 -3.561 1.00 51.23 H new ATOM 0 HD13 ILE A 20 -2.071 17.056 -3.388 1.00 51.23 H new ATOM 349 N ALA A 21 -6.657 18.324 -0.252 1.00 3.21 N ATOM 350 CA ALA A 21 -7.566 19.425 0.040 1.00 53.35 C ATOM 351 C ALA A 21 -7.841 19.529 1.536 1.00 41.11 C ATOM 352 O ALA A 21 -7.816 20.620 2.107 1.00 71.53 O ATOM 353 CB ALA A 21 -8.869 19.251 -0.727 1.00 62.13 C ATOM 0 H ALA A 21 -6.987 17.685 -0.975 1.00 3.21 H new ATOM 0 HA ALA A 21 -7.089 20.351 -0.280 1.00 53.35 H new ATOM 0 HB1 ALA A 21 -9.539 20.080 -0.499 1.00 62.13 H new ATOM 0 HB2 ALA A 21 -8.662 19.235 -1.797 1.00 62.13 H new ATOM 0 HB3 ALA A 21 -9.341 18.313 -0.435 1.00 62.13 H new ATOM 359 N TRP A 22 -8.103 18.389 2.165 1.00 40.23 N ATOM 360 CA TRP A 22 -8.383 18.353 3.596 1.00 72.23 C ATOM 361 C TRP A 22 -7.294 19.074 4.382 1.00 13.31 C ATOM 362 O TRP A 22 -7.584 19.846 5.297 1.00 64.02 O ATOM 363 CB TRP A 22 -8.503 16.906 4.076 1.00 23.42 C ATOM 364 CG TRP A 22 -8.741 16.787 5.551 1.00 11.21 C ATOM 365 CD1 TRP A 22 -7.794 16.762 6.535 1.00 52.01 C ATOM 366 CD2 TRP A 22 -10.008 16.676 6.208 1.00 13.02 C ATOM 367 NE1 TRP A 22 -8.397 16.642 7.764 1.00 25.21 N ATOM 368 CE2 TRP A 22 -9.754 16.588 7.591 1.00 53.01 C ATOM 369 CE3 TRP A 22 -11.333 16.644 5.763 1.00 3.45 C ATOM 370 CZ2 TRP A 22 -10.776 16.469 8.529 1.00 12.31 C ATOM 371 CZ3 TRP A 22 -12.346 16.526 6.696 1.00 43.22 C ATOM 372 CH2 TRP A 22 -12.063 16.441 8.066 1.00 74.33 C ATOM 0 H TRP A 22 -8.127 17.478 1.707 1.00 40.23 H new ATOM 0 HA TRP A 22 -9.329 18.866 3.769 1.00 72.23 H new ATOM 0 HB2 TRP A 22 -9.321 16.421 3.543 1.00 23.42 H new ATOM 0 HB3 TRP A 22 -7.591 16.368 3.818 1.00 23.42 H new ATOM 0 HD1 TRP A 22 -6.728 16.827 6.371 1.00 52.01 H new ATOM 0 HE1 TRP A 22 -7.912 16.600 8.660 1.00 25.21 H new ATOM 0 HE3 TRP A 22 -11.561 16.710 4.709 1.00 3.45 H new ATOM 0 HZ2 TRP A 22 -10.560 16.401 9.585 1.00 12.31 H new ATOM 0 HZ3 TRP A 22 -13.373 16.499 6.364 1.00 43.22 H new ATOM 0 HH2 TRP A 22 -12.877 16.352 8.770 1.00 74.33 H new ATOM 383 N PHE A 23 -6.041 18.819 4.021 1.00 73.15 N ATOM 384 CA PHE A 23 -4.909 19.444 4.694 1.00 42.14 C ATOM 385 C PHE A 23 -4.744 20.894 4.248 1.00 52.21 C ATOM 386 O PHE A 23 -4.265 21.738 5.005 1.00 10.33 O ATOM 387 CB PHE A 23 -3.625 18.662 4.409 1.00 5.55 C ATOM 388 CG PHE A 23 -2.373 19.451 4.669 1.00 41.45 C ATOM 389 CD1 PHE A 23 -1.882 19.594 5.956 1.00 14.34 C ATOM 390 CD2 PHE A 23 -1.687 20.050 3.624 1.00 13.51 C ATOM 391 CE1 PHE A 23 -0.731 20.319 6.198 1.00 3.33 C ATOM 392 CE2 PHE A 23 -0.535 20.776 3.860 1.00 41.22 C ATOM 393 CZ PHE A 23 -0.057 20.912 5.149 1.00 63.15 C ATOM 0 H PHE A 23 -5.784 18.183 3.266 1.00 73.15 H new ATOM 0 HA PHE A 23 -5.104 19.432 5.766 1.00 42.14 H new ATOM 0 HB2 PHE A 23 -3.613 17.762 5.024 1.00 5.55 H new ATOM 0 HB3 PHE A 23 -3.630 18.336 3.369 1.00 5.55 H new ATOM 0 HD1 PHE A 23 -2.405 19.133 6.781 1.00 14.34 H new ATOM 0 HD2 PHE A 23 -2.057 19.948 2.614 1.00 13.51 H new ATOM 0 HE1 PHE A 23 -0.359 20.422 7.207 1.00 3.33 H new ATOM 0 HE2 PHE A 23 -0.009 21.237 3.037 1.00 41.22 H new ATOM 0 HZ PHE A 23 0.842 21.481 5.336 1.00 63.15 H new ATOM 403 N LYS A 24 -5.144 21.176 3.013 1.00 55.23 N ATOM 404 CA LYS A 24 -5.043 22.523 2.464 1.00 51.22 C ATOM 405 C LYS A 24 -5.884 23.505 3.273 1.00 0.32 C ATOM 406 O LYS A 24 -5.560 24.689 3.361 1.00 60.24 O ATOM 407 CB LYS A 24 -5.493 22.535 1.001 1.00 3.21 C ATOM 408 CG LYS A 24 -5.401 23.903 0.348 1.00 52.41 C ATOM 409 CD LYS A 24 -4.052 24.114 -0.318 1.00 3.31 C ATOM 410 CE LYS A 24 -3.818 25.580 -0.653 1.00 34.50 C ATOM 411 NZ LYS A 24 -4.674 26.033 -1.784 1.00 61.35 N ATOM 0 H LYS A 24 -5.542 20.489 2.373 1.00 55.23 H new ATOM 0 HA LYS A 24 -4.000 22.833 2.520 1.00 51.22 H new ATOM 0 HB2 LYS A 24 -4.883 21.830 0.436 1.00 3.21 H new ATOM 0 HB3 LYS A 24 -6.523 22.183 0.943 1.00 3.21 H new ATOM 0 HG2 LYS A 24 -6.194 24.007 -0.393 1.00 52.41 H new ATOM 0 HG3 LYS A 24 -5.562 24.677 1.099 1.00 52.41 H new ATOM 0 HD2 LYS A 24 -3.260 23.760 0.342 1.00 3.31 H new ATOM 0 HD3 LYS A 24 -3.998 23.518 -1.229 1.00 3.31 H new ATOM 0 HE2 LYS A 24 -4.024 26.191 0.226 1.00 34.50 H new ATOM 0 HE3 LYS A 24 -2.769 25.732 -0.908 1.00 34.50 H new ATOM 0 HZ1 LYS A 24 -4.626 27.069 -1.862 1.00 61.35 H new ATOM 0 HZ2 LYS A 24 -4.336 25.603 -2.669 1.00 61.35 H new ATOM 0 HZ3 LYS A 24 -5.658 25.744 -1.612 1.00 61.35 H new ATOM 425 N ASN A 25 -6.964 23.005 3.864 1.00 12.24 N ATOM 426 CA ASN A 25 -7.851 23.839 4.668 1.00 41.12 C ATOM 427 C ASN A 25 -7.269 24.068 6.060 1.00 74.04 C ATOM 428 O ASN A 25 -7.755 24.908 6.817 1.00 2.41 O ATOM 429 CB ASN A 25 -9.232 23.190 4.780 1.00 10.32 C ATOM 430 CG ASN A 25 -10.023 23.286 3.490 1.00 44.23 C ATOM 431 OD1 ASN A 25 -10.491 24.361 3.114 1.00 32.01 O ATOM 432 ND2 ASN A 25 -10.175 22.159 2.804 1.00 3.20 N ATOM 0 H ASN A 25 -7.246 22.027 3.802 1.00 12.24 H new ATOM 0 HA ASN A 25 -7.950 24.805 4.172 1.00 41.12 H new ATOM 0 HB2 ASN A 25 -9.116 22.142 5.055 1.00 10.32 H new ATOM 0 HB3 ASN A 25 -9.792 23.670 5.583 1.00 10.32 H new ATOM 0 HD21 ASN A 25 -10.697 22.162 1.928 1.00 3.20 H new ATOM 0 HD22 ASN A 25 -9.770 21.291 3.153 1.00 3.20 H new ATOM 439 N LYS A 26 -6.226 23.315 6.390 1.00 61.21 N ATOM 440 CA LYS A 26 -5.575 23.435 7.689 1.00 14.43 C ATOM 441 C LYS A 26 -4.397 24.402 7.620 1.00 31.43 C ATOM 442 O LYS A 26 -4.076 25.076 8.600 1.00 61.34 O ATOM 443 CB LYS A 26 -5.097 22.064 8.172 1.00 3.42 C ATOM 444 CG LYS A 26 -6.124 20.961 7.986 1.00 41.23 C ATOM 445 CD LYS A 26 -7.347 21.185 8.859 1.00 72.22 C ATOM 446 CE LYS A 26 -8.561 20.446 8.317 1.00 32.42 C ATOM 447 NZ LYS A 26 -9.287 19.710 9.390 1.00 42.23 N ATOM 0 H LYS A 26 -5.813 22.614 5.775 1.00 61.21 H new ATOM 0 HA LYS A 26 -6.304 23.828 8.398 1.00 14.43 H new ATOM 0 HB2 LYS A 26 -4.187 21.796 7.635 1.00 3.42 H new ATOM 0 HB3 LYS A 26 -4.836 22.131 9.228 1.00 3.42 H new ATOM 0 HG2 LYS A 26 -6.426 20.917 6.940 1.00 41.23 H new ATOM 0 HG3 LYS A 26 -5.674 19.999 8.229 1.00 41.23 H new ATOM 0 HD2 LYS A 26 -7.138 20.848 9.874 1.00 72.22 H new ATOM 0 HD3 LYS A 26 -7.564 22.252 8.916 1.00 72.22 H new ATOM 0 HE2 LYS A 26 -9.237 21.157 7.843 1.00 32.42 H new ATOM 0 HE3 LYS A 26 -8.244 19.744 7.545 1.00 32.42 H new ATOM 0 HZ1 LYS A 26 -9.742 18.867 8.986 1.00 42.23 H new ATOM 0 HZ2 LYS A 26 -8.614 19.420 10.128 1.00 42.23 H new ATOM 0 HZ3 LYS A 26 -10.012 20.329 9.806 1.00 42.23 H new ATOM 461 N HIS A 27 -3.757 24.465 6.457 1.00 50.21 N ATOM 462 CA HIS A 27 -2.615 25.351 6.260 1.00 12.20 C ATOM 463 C HIS A 27 -2.664 26.002 4.881 1.00 63.43 C ATOM 464 O HIS A 27 -2.472 27.209 4.746 1.00 53.31 O ATOM 465 CB HIS A 27 -1.307 24.577 6.426 1.00 73.21 C ATOM 466 CG HIS A 27 -1.204 23.848 7.730 1.00 31.02 C ATOM 467 ND1 HIS A 27 -1.787 22.618 7.954 1.00 41.54 N ATOM 468 CD2 HIS A 27 -0.579 24.181 8.884 1.00 50.44 C ATOM 469 CE1 HIS A 27 -1.526 22.228 9.188 1.00 34.14 C ATOM 470 NE2 HIS A 27 -0.794 23.158 9.774 1.00 15.50 N ATOM 0 H HIS A 27 -4.009 23.913 5.637 1.00 50.21 H new ATOM 0 HA HIS A 27 -2.661 26.136 7.015 1.00 12.20 H new ATOM 0 HB2 HIS A 27 -1.212 23.860 5.610 1.00 73.21 H new ATOM 0 HB3 HIS A 27 -0.471 25.271 6.340 1.00 73.21 H new ATOM 0 HD2 HIS A 27 -0.016 25.084 9.070 1.00 50.44 H new ATOM 0 HE1 HIS A 27 -1.855 21.305 9.641 1.00 34.14 H new ATOM 0 HE2 HIS A 27 -0.445 23.122 10.732 1.00 15.50 H new ATOM 478 N GLY A 28 -2.920 25.191 3.858 1.00 14.31 N ATOM 479 CA GLY A 28 -2.988 25.706 2.503 1.00 73.21 C ATOM 480 C GLY A 28 -1.705 25.476 1.730 1.00 24.34 C ATOM 481 O GLY A 28 -1.377 26.234 0.818 1.00 43.33 O ATOM 0 H GLY A 28 -3.081 24.188 3.944 1.00 14.31 H new ATOM 0 HA2 GLY A 28 -3.815 25.229 1.978 1.00 73.21 H new ATOM 0 HA3 GLY A 28 -3.203 26.774 2.534 1.00 73.21 H new ATOM 485 N TYR A 29 -0.975 24.428 2.097 1.00 74.21 N ATOM 486 CA TYR A 29 0.282 24.102 1.434 1.00 1.45 C ATOM 487 C TYR A 29 0.277 22.661 0.934 1.00 42.20 C ATOM 488 O TYR A 29 -0.744 21.975 0.991 1.00 2.54 O ATOM 489 CB TYR A 29 1.457 24.318 2.390 1.00 11.10 C ATOM 490 CG TYR A 29 1.829 25.772 2.573 1.00 2.13 C ATOM 491 CD1 TYR A 29 3.021 26.273 2.065 1.00 43.52 C ATOM 492 CD2 TYR A 29 0.990 26.644 3.255 1.00 10.14 C ATOM 493 CE1 TYR A 29 3.366 27.601 2.230 1.00 21.03 C ATOM 494 CE2 TYR A 29 1.326 27.973 3.424 1.00 11.34 C ATOM 495 CZ TYR A 29 2.515 28.447 2.910 1.00 20.13 C ATOM 496 OH TYR A 29 2.854 29.770 3.078 1.00 50.13 O ATOM 0 H TYR A 29 -1.232 23.790 2.850 1.00 74.21 H new ATOM 0 HA TYR A 29 0.393 24.764 0.576 1.00 1.45 H new ATOM 0 HB2 TYR A 29 1.208 23.890 3.361 1.00 11.10 H new ATOM 0 HB3 TYR A 29 2.324 23.774 2.015 1.00 11.10 H new ATOM 0 HD1 TYR A 29 3.690 25.613 1.532 1.00 43.52 H new ATOM 0 HD2 TYR A 29 0.059 26.276 3.660 1.00 10.14 H new ATOM 0 HE1 TYR A 29 4.297 27.974 1.829 1.00 21.03 H new ATOM 0 HE2 TYR A 29 0.661 28.638 3.956 1.00 11.34 H new ATOM 0 HH TYR A 29 2.146 30.228 3.577 1.00 50.13 H new ATOM 506 N TYR A 30 1.426 22.208 0.444 1.00 53.53 N ATOM 507 CA TYR A 30 1.555 20.850 -0.069 1.00 62.30 C ATOM 508 C TYR A 30 2.956 20.302 0.186 1.00 2.30 C ATOM 509 O TYR A 30 3.140 19.277 0.842 1.00 61.54 O ATOM 510 CB TYR A 30 1.247 20.816 -1.567 1.00 22.10 C ATOM 511 CG TYR A 30 0.153 21.773 -1.982 1.00 34.21 C ATOM 512 CD1 TYR A 30 -1.157 21.335 -2.137 1.00 52.43 C ATOM 513 CD2 TYR A 30 0.428 23.114 -2.219 1.00 72.34 C ATOM 514 CE1 TYR A 30 -2.161 22.206 -2.517 1.00 24.21 C ATOM 515 CE2 TYR A 30 -0.569 23.991 -2.598 1.00 15.42 C ATOM 516 CZ TYR A 30 -1.862 23.533 -2.745 1.00 61.25 C ATOM 517 OH TYR A 30 -2.858 24.404 -3.124 1.00 21.33 O ATOM 0 H TYR A 30 2.281 22.762 0.392 1.00 53.53 H new ATOM 0 HA TYR A 30 0.837 20.221 0.457 1.00 62.30 H new ATOM 0 HB2 TYR A 30 2.155 21.053 -2.122 1.00 22.10 H new ATOM 0 HB3 TYR A 30 0.958 19.803 -1.847 1.00 22.10 H new ATOM 0 HD1 TYR A 30 -1.394 20.297 -1.958 1.00 52.43 H new ATOM 0 HD2 TYR A 30 1.439 23.477 -2.105 1.00 72.34 H new ATOM 0 HE1 TYR A 30 -3.174 21.849 -2.635 1.00 24.21 H new ATOM 0 HE2 TYR A 30 -0.338 25.030 -2.778 1.00 15.42 H new ATOM 0 HH TYR A 30 -2.481 25.301 -3.243 1.00 21.33 H new ATOM 527 N PRO A 31 3.970 21.003 -0.344 1.00 14.20 N ATOM 528 CA PRO A 31 5.373 20.608 -0.187 1.00 15.41 C ATOM 529 C PRO A 31 5.868 20.787 1.244 1.00 23.10 C ATOM 530 O PRO A 31 5.077 20.995 2.163 1.00 13.34 O ATOM 531 CB PRO A 31 6.116 21.556 -1.132 1.00 74.43 C ATOM 532 CG PRO A 31 5.233 22.750 -1.242 1.00 54.54 C ATOM 533 CD PRO A 31 3.824 22.235 -1.137 1.00 12.41 C ATOM 0 HA PRO A 31 5.527 19.553 -0.412 1.00 15.41 H new ATOM 0 HB2 PRO A 31 7.095 21.823 -0.735 1.00 74.43 H new ATOM 0 HB3 PRO A 31 6.282 21.095 -2.106 1.00 74.43 H new ATOM 0 HG2 PRO A 31 5.446 23.467 -0.449 1.00 54.54 H new ATOM 0 HG3 PRO A 31 5.390 23.266 -2.189 1.00 54.54 H new ATOM 0 HD2 PRO A 31 3.169 22.954 -0.645 1.00 12.41 H new ATOM 0 HD3 PRO A 31 3.396 22.033 -2.119 1.00 12.41 H new ATOM 541 N TRP A 32 7.181 20.704 1.425 1.00 44.34 N ATOM 542 CA TRP A 32 7.782 20.857 2.745 1.00 42.42 C ATOM 543 C TRP A 32 7.949 22.331 3.099 1.00 31.15 C ATOM 544 O TRP A 32 8.501 22.667 4.147 1.00 53.14 O ATOM 545 CB TRP A 32 9.138 20.151 2.796 1.00 41.33 C ATOM 546 CG TRP A 32 10.259 20.977 2.241 1.00 70.05 C ATOM 547 CD1 TRP A 32 11.137 21.748 2.947 1.00 12.24 C ATOM 548 CD2 TRP A 32 10.621 21.115 0.862 1.00 35.11 C ATOM 549 NE1 TRP A 32 12.022 22.357 2.091 1.00 3.43 N ATOM 550 CE2 TRP A 32 11.727 21.984 0.807 1.00 44.43 C ATOM 551 CE3 TRP A 32 10.119 20.587 -0.330 1.00 55.15 C ATOM 552 CZ2 TRP A 32 12.337 22.337 -0.394 1.00 63.12 C ATOM 553 CZ3 TRP A 32 10.725 20.938 -1.522 1.00 12.24 C ATOM 554 CH2 TRP A 32 11.825 21.806 -1.547 1.00 20.55 C ATOM 0 H TRP A 32 7.850 20.532 0.674 1.00 44.34 H new ATOM 0 HA TRP A 32 7.115 20.400 3.476 1.00 42.42 H new ATOM 0 HB2 TRP A 32 9.365 19.891 3.830 1.00 41.33 H new ATOM 0 HB3 TRP A 32 9.074 19.217 2.239 1.00 41.33 H new ATOM 0 HD1 TRP A 32 11.136 21.862 4.021 1.00 12.24 H new ATOM 0 HE1 TRP A 32 12.777 22.985 2.367 1.00 3.43 H new ATOM 0 HE3 TRP A 32 9.272 19.916 -0.320 1.00 55.15 H new ATOM 0 HZ2 TRP A 32 13.184 23.006 -0.415 1.00 63.12 H new ATOM 0 HZ3 TRP A 32 10.344 20.537 -2.450 1.00 12.24 H new ATOM 0 HH2 TRP A 32 12.277 22.061 -2.494 1.00 20.55 H new ATOM 565 N GLU A 33 7.468 23.205 2.221 1.00 62.14 N ATOM 566 CA GLU A 33 7.566 24.643 2.443 1.00 74.32 C ATOM 567 C GLU A 33 6.383 25.148 3.264 1.00 31.33 C ATOM 568 O GLU A 33 5.762 26.155 2.924 1.00 43.24 O ATOM 569 CB GLU A 33 7.626 25.385 1.106 1.00 22.11 C ATOM 570 CG GLU A 33 8.605 24.777 0.116 1.00 61.50 C ATOM 571 CD GLU A 33 8.528 25.424 -1.253 1.00 44.10 C ATOM 572 OE1 GLU A 33 9.525 25.348 -2.001 1.00 65.03 O ATOM 573 OE2 GLU A 33 7.472 26.007 -1.576 1.00 24.00 O ATOM 0 H GLU A 33 7.007 22.943 1.350 1.00 62.14 H new ATOM 0 HA GLU A 33 8.483 24.837 3.000 1.00 74.32 H new ATOM 0 HB2 GLU A 33 6.631 25.395 0.661 1.00 22.11 H new ATOM 0 HB3 GLU A 33 7.904 26.423 1.288 1.00 22.11 H new ATOM 0 HG2 GLU A 33 9.618 24.877 0.505 1.00 61.50 H new ATOM 0 HG3 GLU A 33 8.404 23.710 0.021 1.00 61.50 H new ATOM 580 N ILE A 34 6.077 24.440 4.347 1.00 51.34 N ATOM 581 CA ILE A 34 4.970 24.816 5.217 1.00 53.53 C ATOM 582 C ILE A 34 5.457 25.648 6.398 1.00 1.51 C ATOM 583 O ILE A 34 6.440 25.315 7.061 1.00 53.12 O ATOM 584 CB ILE A 34 4.225 23.577 5.748 1.00 3.42 C ATOM 585 CG1 ILE A 34 3.715 22.724 4.585 1.00 12.32 C ATOM 586 CG2 ILE A 34 3.074 23.998 6.649 1.00 33.54 C ATOM 587 CD1 ILE A 34 3.660 21.246 4.899 1.00 32.41 C ATOM 0 H ILE A 34 6.580 23.603 4.642 1.00 51.34 H new ATOM 0 HA ILE A 34 4.284 25.412 4.615 1.00 53.53 H new ATOM 0 HB ILE A 34 4.920 22.977 6.336 1.00 3.42 H new ATOM 0 HG12 ILE A 34 2.718 23.065 4.305 1.00 12.32 H new ATOM 0 HG13 ILE A 34 4.360 22.880 3.720 1.00 12.32 H new ATOM 0 HG21 ILE A 34 2.557 23.112 7.017 1.00 33.54 H new ATOM 0 HG22 ILE A 34 3.462 24.568 7.493 1.00 33.54 H new ATOM 0 HG23 ILE A 34 2.377 24.616 6.084 1.00 33.54 H new ATOM 0 HD11 ILE A 34 3.289 20.703 4.030 1.00 32.41 H new ATOM 0 HD12 ILE A 34 4.659 20.890 5.150 1.00 32.41 H new ATOM 0 HD13 ILE A 34 2.992 21.078 5.744 1.00 32.41 H new ATOM 599 N PRO A 35 4.754 26.758 6.671 1.00 72.51 N ATOM 600 CA PRO A 35 5.095 27.659 7.775 1.00 14.41 C ATOM 601 C PRO A 35 4.824 27.034 9.139 1.00 34.01 C ATOM 602 O PRO A 35 4.522 25.844 9.238 1.00 1.52 O ATOM 603 CB PRO A 35 4.176 28.863 7.547 1.00 65.34 C ATOM 604 CG PRO A 35 3.018 28.316 6.786 1.00 40.21 C ATOM 605 CD PRO A 35 3.571 27.216 5.923 1.00 43.23 C ATOM 0 HA PRO A 35 6.156 27.910 7.783 1.00 14.41 H new ATOM 0 HB2 PRO A 35 3.857 29.302 8.492 1.00 65.34 H new ATOM 0 HB3 PRO A 35 4.683 29.648 6.986 1.00 65.34 H new ATOM 0 HG2 PRO A 35 2.253 27.934 7.462 1.00 40.21 H new ATOM 0 HG3 PRO A 35 2.550 29.090 6.178 1.00 40.21 H new ATOM 0 HD2 PRO A 35 2.848 26.412 5.784 1.00 43.23 H new ATOM 0 HD3 PRO A 35 3.839 27.580 4.931 1.00 43.23 H new ATOM 613 N ARG A 36 4.932 27.843 10.188 1.00 25.20 N ATOM 614 CA ARG A 36 4.700 27.368 11.547 1.00 73.24 C ATOM 615 C ARG A 36 3.411 27.956 12.115 1.00 63.42 C ATOM 616 O ARG A 36 2.925 28.983 11.642 1.00 53.43 O ATOM 617 CB ARG A 36 5.881 27.734 12.447 1.00 13.42 C ATOM 618 CG ARG A 36 6.136 29.230 12.538 1.00 20.12 C ATOM 619 CD ARG A 36 7.365 29.635 11.739 1.00 55.03 C ATOM 620 NE ARG A 36 7.374 31.064 11.437 1.00 63.25 N ATOM 621 CZ ARG A 36 8.447 31.716 11.001 1.00 74.52 C ATOM 622 NH1 ARG A 36 9.590 31.070 10.817 1.00 73.53 N ATOM 623 NH2 ARG A 36 8.377 33.016 10.748 1.00 53.23 N ATOM 0 H ARG A 36 5.179 28.831 10.123 1.00 25.20 H new ATOM 0 HA ARG A 36 4.601 26.283 11.514 1.00 73.24 H new ATOM 0 HB2 ARG A 36 5.699 27.343 13.448 1.00 13.42 H new ATOM 0 HB3 ARG A 36 6.779 27.243 12.072 1.00 13.42 H new ATOM 0 HG2 ARG A 36 5.265 29.772 12.168 1.00 20.12 H new ATOM 0 HG3 ARG A 36 6.269 29.515 13.582 1.00 20.12 H new ATOM 0 HD2 ARG A 36 8.263 29.377 12.300 1.00 55.03 H new ATOM 0 HD3 ARG A 36 7.396 29.068 10.809 1.00 55.03 H new ATOM 0 HE ARG A 36 6.510 31.590 11.568 1.00 63.25 H new ATOM 0 HH11 ARG A 36 9.647 30.070 11.010 1.00 73.53 H new ATOM 0 HH12 ARG A 36 10.412 31.573 10.482 1.00 73.53 H new ATOM 0 HH21 ARG A 36 7.499 33.516 10.888 1.00 53.23 H new ATOM 0 HH22 ARG A 36 9.201 33.516 10.413 1.00 53.23 H new ATOM 637 N CYS A 37 2.864 27.297 13.130 1.00 23.12 N ATOM 638 CA CYS A 37 1.631 27.753 13.762 1.00 4.23 C ATOM 639 C CYS A 37 1.801 29.156 14.335 1.00 3.43 C ATOM 640 O CYS A 37 0.933 30.013 14.173 1.00 41.12 O ATOM 641 CB CYS A 37 1.212 26.784 14.869 1.00 4.51 C ATOM 642 SG CYS A 37 -0.183 25.721 14.430 1.00 5.02 S ATOM 0 H CYS A 37 3.255 26.445 13.533 1.00 23.12 H new ATOM 0 HA CYS A 37 0.851 27.783 13.001 1.00 4.23 H new ATOM 0 HB2 CYS A 37 2.065 26.157 15.130 1.00 4.51 H new ATOM 0 HB3 CYS A 37 0.953 27.357 15.759 1.00 4.51 H new ATOM 0 HG CYS A 37 -0.461 24.936 15.428 1.00 5.02 H new TER 648 CYS A 37