USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=11 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= 0.64 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 165:sc= -0.193 USER MOD Set 2.1: A 13 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.049) USER MOD Set 2.2: A 14 LYS NZ :NH3+ 153:sc= -0.0142 (180deg=-0.885) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.24) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 10 THR OG1 : rot 180:sc= 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 X(o=0,f=-0.0057) USER MOD Single : A 26 LYS NZ :NH3+ -152:sc= 0.166 (180deg=0.00569) USER MOD Single : A 27 HIS : no HD1:sc= -1.02 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 3.311 -0.353 1.088 1.00 72.31 N ATOM 2 CA MET A 1 3.234 -0.392 -0.368 1.00 2.31 C ATOM 3 C MET A 1 3.411 1.003 -0.959 1.00 12.54 C ATOM 4 O MET A 1 2.588 1.892 -0.736 1.00 1.01 O ATOM 5 CB MET A 1 1.895 -0.981 -0.814 1.00 70.51 C ATOM 6 CG MET A 1 1.845 -2.499 -0.742 1.00 61.03 C ATOM 7 SD MET A 1 0.159 -3.138 -0.709 1.00 2.35 S ATOM 8 CE MET A 1 0.041 -3.692 0.990 1.00 23.44 C ATOM 0 H1 MET A 1 3.188 -1.313 1.468 1.00 72.31 H new ATOM 0 H2 MET A 1 4.239 0.017 1.377 1.00 72.31 H new ATOM 0 H3 MET A 1 2.561 0.265 1.459 1.00 72.31 H new ATOM 0 HA MET A 1 4.041 -1.027 -0.733 1.00 2.31 H new ATOM 0 HB2 MET A 1 1.101 -0.569 -0.191 1.00 70.51 H new ATOM 0 HB3 MET A 1 1.692 -0.667 -1.838 1.00 70.51 H new ATOM 0 HG2 MET A 1 2.371 -2.917 -1.600 1.00 61.03 H new ATOM 0 HG3 MET A 1 2.374 -2.834 0.150 1.00 61.03 H new ATOM 0 HE1 MET A 1 -0.948 -4.114 1.167 1.00 23.44 H new ATOM 0 HE2 MET A 1 0.799 -4.452 1.178 1.00 23.44 H new ATOM 0 HE3 MET A 1 0.200 -2.847 1.660 1.00 23.44 H new ATOM 18 N LYS A 2 4.489 1.190 -1.712 1.00 70.14 N ATOM 19 CA LYS A 2 4.774 2.477 -2.336 1.00 72.54 C ATOM 20 C LYS A 2 5.726 2.310 -3.517 1.00 13.04 C ATOM 21 O LYS A 2 6.882 2.729 -3.458 1.00 52.44 O ATOM 22 CB LYS A 2 5.378 3.441 -1.313 1.00 35.43 C ATOM 23 CG LYS A 2 4.340 4.246 -0.550 1.00 51.44 C ATOM 24 CD LYS A 2 4.868 5.620 -0.173 1.00 1.14 C ATOM 25 CE LYS A 2 3.766 6.506 0.387 1.00 0.34 C ATOM 26 NZ LYS A 2 4.106 7.026 1.741 1.00 70.20 N ATOM 0 H LYS A 2 5.181 0.466 -1.905 1.00 70.14 H new ATOM 0 HA LYS A 2 3.835 2.890 -2.704 1.00 72.54 H new ATOM 0 HB2 LYS A 2 5.980 2.874 -0.603 1.00 35.43 H new ATOM 0 HB3 LYS A 2 6.052 4.127 -1.826 1.00 35.43 H new ATOM 0 HG2 LYS A 2 3.442 4.354 -1.159 1.00 51.44 H new ATOM 0 HG3 LYS A 2 4.050 3.706 0.352 1.00 51.44 H new ATOM 0 HD2 LYS A 2 5.663 5.515 0.566 1.00 1.14 H new ATOM 0 HD3 LYS A 2 5.308 6.095 -1.050 1.00 1.14 H new ATOM 0 HE2 LYS A 2 3.593 7.342 -0.290 1.00 0.34 H new ATOM 0 HE3 LYS A 2 2.836 5.940 0.438 1.00 0.34 H new ATOM 0 HZ1 LYS A 2 3.330 7.625 2.088 1.00 70.20 H new ATOM 0 HZ2 LYS A 2 4.246 6.229 2.394 1.00 70.20 H new ATOM 0 HZ3 LYS A 2 4.980 7.588 1.688 1.00 70.20 H new ATOM 40 N PHE A 3 5.232 1.697 -4.587 1.00 60.32 N ATOM 41 CA PHE A 3 6.039 1.476 -5.782 1.00 31.44 C ATOM 42 C PHE A 3 5.988 2.690 -6.705 1.00 24.44 C ATOM 43 O PHE A 3 5.141 3.569 -6.548 1.00 33.32 O ATOM 44 CB PHE A 3 5.552 0.232 -6.529 1.00 2.23 C ATOM 45 CG PHE A 3 6.095 -1.053 -5.971 1.00 53.34 C ATOM 46 CD1 PHE A 3 5.923 -1.370 -4.634 1.00 23.23 C ATOM 47 CD2 PHE A 3 6.777 -1.943 -6.785 1.00 52.12 C ATOM 48 CE1 PHE A 3 6.421 -2.552 -4.118 1.00 10.04 C ATOM 49 CE2 PHE A 3 7.276 -3.126 -6.275 1.00 23.20 C ATOM 50 CZ PHE A 3 7.099 -3.431 -4.939 1.00 43.44 C ATOM 0 H PHE A 3 4.277 1.344 -4.652 1.00 60.32 H new ATOM 0 HA PHE A 3 7.072 1.323 -5.469 1.00 31.44 H new ATOM 0 HB2 PHE A 3 4.463 0.201 -6.496 1.00 2.23 H new ATOM 0 HB3 PHE A 3 5.837 0.313 -7.578 1.00 2.23 H new ATOM 0 HD1 PHE A 3 5.394 -0.686 -3.987 1.00 23.23 H new ATOM 0 HD2 PHE A 3 6.920 -1.709 -7.830 1.00 52.12 H new ATOM 0 HE1 PHE A 3 6.280 -2.788 -3.074 1.00 10.04 H new ATOM 0 HE2 PHE A 3 7.804 -3.812 -6.920 1.00 23.20 H new ATOM 0 HZ PHE A 3 7.490 -4.354 -4.538 1.00 43.44 H new ATOM 60 N LYS A 4 6.903 2.732 -7.668 1.00 31.54 N ATOM 61 CA LYS A 4 6.964 3.836 -8.618 1.00 22.05 C ATOM 62 C LYS A 4 6.651 3.356 -10.031 1.00 60.11 C ATOM 63 O LYS A 4 6.157 4.119 -10.861 1.00 74.12 O ATOM 64 CB LYS A 4 8.348 4.488 -8.584 1.00 2.30 C ATOM 65 CG LYS A 4 8.850 4.779 -7.180 1.00 53.11 C ATOM 66 CD LYS A 4 9.859 3.740 -6.722 1.00 33.42 C ATOM 67 CE LYS A 4 11.275 4.123 -7.123 1.00 71.31 C ATOM 68 NZ LYS A 4 12.216 4.054 -5.971 1.00 13.13 N ATOM 0 H LYS A 4 7.613 2.014 -7.811 1.00 31.54 H new ATOM 0 HA LYS A 4 6.214 4.573 -8.330 1.00 22.05 H new ATOM 0 HB2 LYS A 4 9.061 3.834 -9.087 1.00 2.30 H new ATOM 0 HB3 LYS A 4 8.315 5.419 -9.149 1.00 2.30 H new ATOM 0 HG2 LYS A 4 9.308 5.768 -7.154 1.00 53.11 H new ATOM 0 HG3 LYS A 4 8.008 4.799 -6.488 1.00 53.11 H new ATOM 0 HD2 LYS A 4 9.804 3.630 -5.639 1.00 33.42 H new ATOM 0 HD3 LYS A 4 9.607 2.771 -7.154 1.00 33.42 H new ATOM 0 HE2 LYS A 4 11.621 3.458 -7.914 1.00 71.31 H new ATOM 0 HE3 LYS A 4 11.276 5.133 -7.532 1.00 71.31 H new ATOM 0 HZ1 LYS A 4 13.170 4.322 -6.286 1.00 13.13 H new ATOM 0 HZ2 LYS A 4 11.901 4.707 -5.226 1.00 13.13 H new ATOM 0 HZ3 LYS A 4 12.235 3.084 -5.596 1.00 13.13 H new ATOM 82 N PHE A 5 6.941 2.087 -10.298 1.00 34.42 N ATOM 83 CA PHE A 5 6.689 1.505 -11.611 1.00 62.21 C ATOM 84 C PHE A 5 5.281 0.922 -11.687 1.00 61.31 C ATOM 85 O PHE A 5 4.647 0.939 -12.741 1.00 60.31 O ATOM 86 CB PHE A 5 7.721 0.417 -11.916 1.00 50.04 C ATOM 87 CG PHE A 5 9.141 0.904 -11.858 1.00 34.02 C ATOM 88 CD1 PHE A 5 9.694 1.596 -12.923 1.00 22.11 C ATOM 89 CD2 PHE A 5 9.922 0.669 -10.738 1.00 12.33 C ATOM 90 CE1 PHE A 5 11.000 2.046 -12.872 1.00 62.32 C ATOM 91 CE2 PHE A 5 11.228 1.117 -10.681 1.00 41.00 C ATOM 92 CZ PHE A 5 11.768 1.805 -11.750 1.00 24.00 C ATOM 0 H PHE A 5 7.351 1.442 -9.622 1.00 34.42 H new ATOM 0 HA PHE A 5 6.775 2.297 -12.355 1.00 62.21 H new ATOM 0 HB2 PHE A 5 7.596 -0.400 -11.206 1.00 50.04 H new ATOM 0 HB3 PHE A 5 7.525 0.010 -12.908 1.00 50.04 H new ATOM 0 HD1 PHE A 5 9.098 1.786 -13.803 1.00 22.11 H new ATOM 0 HD2 PHE A 5 9.505 0.130 -9.900 1.00 12.33 H new ATOM 0 HE1 PHE A 5 11.419 2.585 -13.709 1.00 62.32 H new ATOM 0 HE2 PHE A 5 11.826 0.929 -9.801 1.00 41.00 H new ATOM 0 HZ PHE A 5 12.789 2.154 -11.708 1.00 24.00 H new ATOM 102 N ASN A 6 4.799 0.406 -10.561 1.00 63.40 N ATOM 103 CA ASN A 6 3.467 -0.184 -10.499 1.00 71.34 C ATOM 104 C ASN A 6 2.418 0.783 -11.041 1.00 24.31 C ATOM 105 O ASN A 6 2.639 1.991 -11.129 1.00 34.23 O ATOM 106 CB ASN A 6 3.124 -0.572 -9.060 1.00 2.15 C ATOM 107 CG ASN A 6 3.352 -2.046 -8.788 1.00 31.41 C ATOM 108 OD1 ASN A 6 4.323 -2.634 -9.264 1.00 4.11 O ATOM 109 ND2 ASN A 6 2.454 -2.652 -8.019 1.00 40.32 N ATOM 0 H ASN A 6 5.311 0.385 -9.679 1.00 63.40 H new ATOM 0 HA ASN A 6 3.465 -1.080 -11.120 1.00 71.34 H new ATOM 0 HB2 ASN A 6 3.730 0.019 -8.373 1.00 2.15 H new ATOM 0 HB3 ASN A 6 2.081 -0.325 -8.859 1.00 2.15 H new ATOM 0 HD21 ASN A 6 2.554 -3.644 -7.802 1.00 40.32 H new ATOM 0 HD22 ASN A 6 1.664 -2.126 -7.646 1.00 40.32 H new ATOM 116 N PRO A 7 1.249 0.240 -11.412 1.00 42.44 N ATOM 117 CA PRO A 7 0.143 1.037 -11.951 1.00 14.05 C ATOM 118 C PRO A 7 -0.496 1.931 -10.893 1.00 32.20 C ATOM 119 O PRO A 7 -0.965 3.029 -11.193 1.00 42.35 O ATOM 120 CB PRO A 7 -0.855 -0.020 -12.431 1.00 21.25 C ATOM 121 CG PRO A 7 -0.563 -1.222 -11.600 1.00 4.33 C ATOM 122 CD PRO A 7 0.917 -1.192 -11.335 1.00 64.23 C ATOM 0 HA PRO A 7 0.475 1.717 -12.736 1.00 14.05 H new ATOM 0 HB2 PRO A 7 -1.883 0.315 -12.294 1.00 21.25 H new ATOM 0 HB3 PRO A 7 -0.727 -0.232 -13.493 1.00 21.25 H new ATOM 0 HG2 PRO A 7 -1.127 -1.198 -10.668 1.00 4.33 H new ATOM 0 HG3 PRO A 7 -0.848 -2.136 -12.122 1.00 4.33 H new ATOM 0 HD2 PRO A 7 1.158 -1.608 -10.357 1.00 64.23 H new ATOM 0 HD3 PRO A 7 1.469 -1.773 -12.074 1.00 64.23 H new ATOM 130 N THR A 8 -0.512 1.454 -9.652 1.00 64.41 N ATOM 131 CA THR A 8 -1.093 2.209 -8.550 1.00 14.11 C ATOM 132 C THR A 8 -0.406 3.560 -8.386 1.00 73.02 C ATOM 133 O THR A 8 -0.954 4.476 -7.774 1.00 73.05 O ATOM 134 CB THR A 8 -0.996 1.432 -7.223 1.00 51.34 C ATOM 135 OG1 THR A 8 -1.891 1.997 -6.258 1.00 63.13 O ATOM 136 CG2 THR A 8 0.425 1.461 -6.682 1.00 45.14 C ATOM 0 H THR A 8 -0.129 0.547 -9.386 1.00 64.41 H new ATOM 0 HA THR A 8 -2.144 2.366 -8.794 1.00 14.11 H new ATOM 0 HB THR A 8 -1.274 0.395 -7.413 1.00 51.34 H new ATOM 0 HG1 THR A 8 -1.825 1.497 -5.418 1.00 63.13 H new ATOM 0 HG21 THR A 8 0.469 0.906 -5.745 1.00 45.14 H new ATOM 0 HG22 THR A 8 1.099 1.004 -7.406 1.00 45.14 H new ATOM 0 HG23 THR A 8 0.727 2.494 -6.507 1.00 45.14 H new ATOM 144 N GLY A 9 0.798 3.677 -8.938 1.00 52.30 N ATOM 145 CA GLY A 9 1.540 4.921 -8.842 1.00 73.12 C ATOM 146 C GLY A 9 0.724 6.118 -9.288 1.00 1.45 C ATOM 147 O GLY A 9 0.772 7.179 -8.664 1.00 2.30 O ATOM 0 H GLY A 9 1.273 2.933 -9.450 1.00 52.30 H new ATOM 0 HA2 GLY A 9 1.863 5.069 -7.812 1.00 73.12 H new ATOM 0 HA3 GLY A 9 2.441 4.851 -9.452 1.00 73.12 H new ATOM 151 N THR A 10 -0.027 5.951 -10.371 1.00 73.15 N ATOM 152 CA THR A 10 -0.855 7.027 -10.902 1.00 4.12 C ATOM 153 C THR A 10 -2.104 7.229 -10.053 1.00 14.33 C ATOM 154 O THR A 10 -2.408 8.347 -9.636 1.00 13.34 O ATOM 155 CB THR A 10 -1.276 6.747 -12.357 1.00 30.13 C ATOM 156 OG1 THR A 10 -0.117 6.526 -13.168 1.00 73.34 O ATOM 157 CG2 THR A 10 -2.082 7.908 -12.920 1.00 22.12 C ATOM 0 H THR A 10 -0.079 5.080 -10.899 1.00 73.15 H new ATOM 0 HA THR A 10 -0.250 7.934 -10.875 1.00 4.12 H new ATOM 0 HB THR A 10 -1.901 5.854 -12.366 1.00 30.13 H new ATOM 0 HG1 THR A 10 -0.393 6.347 -14.091 1.00 73.34 H new ATOM 0 HG21 THR A 10 -2.368 7.687 -13.948 1.00 22.12 H new ATOM 0 HG22 THR A 10 -2.978 8.055 -12.317 1.00 22.12 H new ATOM 0 HG23 THR A 10 -1.478 8.815 -12.898 1.00 22.12 H new ATOM 165 N ILE A 11 -2.825 6.142 -9.800 1.00 25.31 N ATOM 166 CA ILE A 11 -4.041 6.201 -8.998 1.00 64.34 C ATOM 167 C ILE A 11 -3.776 6.850 -7.644 1.00 43.04 C ATOM 168 O ILE A 11 -4.432 7.822 -7.271 1.00 2.50 O ATOM 169 CB ILE A 11 -4.636 4.798 -8.775 1.00 0.02 C ATOM 170 CG1 ILE A 11 -4.996 4.153 -10.115 1.00 3.21 C ATOM 171 CG2 ILE A 11 -5.860 4.879 -7.875 1.00 3.55 C ATOM 172 CD1 ILE A 11 -3.998 3.111 -10.571 1.00 55.42 C ATOM 0 H ILE A 11 -2.588 5.210 -10.139 1.00 25.31 H new ATOM 0 HA ILE A 11 -4.757 6.806 -9.554 1.00 64.34 H new ATOM 0 HB ILE A 11 -3.887 4.176 -8.284 1.00 0.02 H new ATOM 0 HG12 ILE A 11 -5.980 3.691 -10.034 1.00 3.21 H new ATOM 0 HG13 ILE A 11 -5.070 4.931 -10.875 1.00 3.21 H new ATOM 0 HG21 ILE A 11 -6.269 3.880 -7.727 1.00 3.55 H new ATOM 0 HG22 ILE A 11 -5.576 5.301 -6.911 1.00 3.55 H new ATOM 0 HG23 ILE A 11 -6.613 5.514 -8.341 1.00 3.55 H new ATOM 0 HD11 ILE A 11 -4.317 2.696 -11.527 1.00 55.42 H new ATOM 0 HD12 ILE A 11 -3.017 3.572 -10.684 1.00 55.42 H new ATOM 0 HD13 ILE A 11 -3.941 2.313 -9.830 1.00 55.42 H new ATOM 184 N VAL A 12 -2.808 6.307 -6.913 1.00 21.42 N ATOM 185 CA VAL A 12 -2.453 6.835 -5.601 1.00 32.52 C ATOM 186 C VAL A 12 -2.144 8.326 -5.674 1.00 30.44 C ATOM 187 O VAL A 12 -2.373 9.066 -4.717 1.00 53.22 O ATOM 188 CB VAL A 12 -1.237 6.098 -5.009 1.00 61.54 C ATOM 189 CG1 VAL A 12 -0.808 6.740 -3.699 1.00 34.01 C ATOM 190 CG2 VAL A 12 -1.553 4.623 -4.811 1.00 63.34 C ATOM 0 H VAL A 12 -2.255 5.502 -7.207 1.00 21.42 H new ATOM 0 HA VAL A 12 -3.315 6.677 -4.953 1.00 32.52 H new ATOM 0 HB VAL A 12 -0.408 6.178 -5.713 1.00 61.54 H new ATOM 0 HG11 VAL A 12 0.052 6.205 -3.296 1.00 34.01 H new ATOM 0 HG12 VAL A 12 -0.538 7.781 -3.875 1.00 34.01 H new ATOM 0 HG13 VAL A 12 -1.630 6.694 -2.985 1.00 34.01 H new ATOM 0 HG21 VAL A 12 -0.683 4.118 -4.392 1.00 63.34 H new ATOM 0 HG22 VAL A 12 -2.396 4.520 -4.128 1.00 63.34 H new ATOM 0 HG23 VAL A 12 -1.807 4.173 -5.771 1.00 63.34 H new ATOM 200 N LYS A 13 -1.622 8.761 -6.815 1.00 71.14 N ATOM 201 CA LYS A 13 -1.282 10.165 -7.016 1.00 33.51 C ATOM 202 C LYS A 13 -2.534 10.995 -7.280 1.00 12.10 C ATOM 203 O LYS A 13 -2.618 12.156 -6.878 1.00 60.14 O ATOM 204 CB LYS A 13 -0.304 10.312 -8.183 1.00 61.03 C ATOM 205 CG LYS A 13 -0.888 11.046 -9.378 1.00 13.13 C ATOM 206 CD LYS A 13 0.119 11.160 -10.510 1.00 30.13 C ATOM 207 CE LYS A 13 1.132 12.263 -10.245 1.00 65.22 C ATOM 208 NZ LYS A 13 0.546 13.616 -10.453 1.00 24.05 N ATOM 0 H LYS A 13 -1.425 8.161 -7.616 1.00 71.14 H new ATOM 0 HA LYS A 13 -0.809 10.533 -6.105 1.00 33.51 H new ATOM 0 HB2 LYS A 13 0.583 10.844 -7.838 1.00 61.03 H new ATOM 0 HB3 LYS A 13 0.022 9.321 -8.500 1.00 61.03 H new ATOM 0 HG2 LYS A 13 -1.775 10.520 -9.731 1.00 13.13 H new ATOM 0 HG3 LYS A 13 -1.208 12.042 -9.073 1.00 13.13 H new ATOM 0 HD2 LYS A 13 0.638 10.210 -10.634 1.00 30.13 H new ATOM 0 HD3 LYS A 13 -0.404 11.362 -11.445 1.00 30.13 H new ATOM 0 HE2 LYS A 13 1.500 12.180 -9.222 1.00 65.22 H new ATOM 0 HE3 LYS A 13 1.990 12.134 -10.904 1.00 65.22 H new ATOM 0 HZ1 LYS A 13 1.304 14.328 -10.446 1.00 24.05 H new ATOM 0 HZ2 LYS A 13 0.053 13.644 -11.368 1.00 24.05 H new ATOM 0 HZ3 LYS A 13 -0.129 13.823 -9.690 1.00 24.05 H new ATOM 222 N LYS A 14 -3.506 10.393 -7.957 1.00 33.25 N ATOM 223 CA LYS A 14 -4.756 11.075 -8.272 1.00 44.12 C ATOM 224 C LYS A 14 -5.669 11.130 -7.052 1.00 1.33 C ATOM 225 O LYS A 14 -6.198 12.188 -6.707 1.00 23.13 O ATOM 226 CB LYS A 14 -5.470 10.367 -9.425 1.00 71.24 C ATOM 227 CG LYS A 14 -4.711 10.427 -10.740 1.00 20.44 C ATOM 228 CD LYS A 14 -4.388 11.858 -11.133 1.00 13.54 C ATOM 229 CE LYS A 14 -3.722 11.925 -12.498 1.00 64.11 C ATOM 230 NZ LYS A 14 -2.523 12.809 -12.488 1.00 14.21 N ATOM 0 H LYS A 14 -3.452 9.433 -8.298 1.00 33.25 H new ATOM 0 HA LYS A 14 -4.518 12.096 -8.572 1.00 44.12 H new ATOM 0 HB2 LYS A 14 -5.631 9.323 -9.155 1.00 71.24 H new ATOM 0 HB3 LYS A 14 -6.454 10.816 -9.562 1.00 71.24 H new ATOM 0 HG2 LYS A 14 -3.787 9.855 -10.654 1.00 20.44 H new ATOM 0 HG3 LYS A 14 -5.304 9.958 -11.525 1.00 20.44 H new ATOM 0 HD2 LYS A 14 -5.304 12.449 -11.145 1.00 13.54 H new ATOM 0 HD3 LYS A 14 -3.732 12.302 -10.385 1.00 13.54 H new ATOM 0 HE2 LYS A 14 -3.431 10.922 -12.810 1.00 64.11 H new ATOM 0 HE3 LYS A 14 -4.438 12.292 -13.234 1.00 64.11 H new ATOM 0 HZ1 LYS A 14 -1.858 12.500 -13.226 1.00 14.21 H new ATOM 0 HZ2 LYS A 14 -2.814 13.790 -12.673 1.00 14.21 H new ATOM 0 HZ3 LYS A 14 -2.059 12.754 -11.559 1.00 14.21 H new ATOM 244 N LEU A 15 -5.849 9.986 -6.401 1.00 51.23 N ATOM 245 CA LEU A 15 -6.698 9.905 -5.217 1.00 65.44 C ATOM 246 C LEU A 15 -6.230 10.882 -4.144 1.00 23.23 C ATOM 247 O LEU A 15 -7.035 11.411 -3.376 1.00 44.15 O ATOM 248 CB LEU A 15 -6.696 8.479 -4.662 1.00 3.43 C ATOM 249 CG LEU A 15 -7.683 7.506 -5.306 1.00 54.34 C ATOM 250 CD1 LEU A 15 -9.083 7.719 -4.749 1.00 65.45 C ATOM 251 CD2 LEU A 15 -7.680 7.667 -6.820 1.00 3.13 C ATOM 0 H LEU A 15 -5.419 9.102 -6.673 1.00 51.23 H new ATOM 0 HA LEU A 15 -7.713 10.174 -5.508 1.00 65.44 H new ATOM 0 HB2 LEU A 15 -5.691 8.070 -4.770 1.00 3.43 H new ATOM 0 HB3 LEU A 15 -6.908 8.526 -3.594 1.00 3.43 H new ATOM 0 HG LEU A 15 -7.369 6.490 -5.068 1.00 54.34 H new ATOM 0 HD11 LEU A 15 -9.772 7.018 -5.219 1.00 65.45 H new ATOM 0 HD12 LEU A 15 -9.075 7.553 -3.672 1.00 65.45 H new ATOM 0 HD13 LEU A 15 -9.406 8.739 -4.957 1.00 65.45 H new ATOM 0 HD21 LEU A 15 -8.389 6.966 -7.262 1.00 3.13 H new ATOM 0 HD22 LEU A 15 -7.968 8.686 -7.078 1.00 3.13 H new ATOM 0 HD23 LEU A 15 -6.681 7.464 -7.205 1.00 3.13 H new ATOM 263 N THR A 16 -4.922 11.119 -4.096 1.00 34.03 N ATOM 264 CA THR A 16 -4.347 12.033 -3.117 1.00 41.24 C ATOM 265 C THR A 16 -4.631 13.484 -3.487 1.00 53.53 C ATOM 266 O THR A 16 -4.728 14.348 -2.616 1.00 43.42 O ATOM 267 CB THR A 16 -2.824 11.836 -2.992 1.00 14.21 C ATOM 268 OG1 THR A 16 -2.537 10.500 -2.564 1.00 1.31 O ATOM 269 CG2 THR A 16 -2.230 12.829 -2.005 1.00 3.41 C ATOM 0 H THR A 16 -4.242 10.691 -4.724 1.00 34.03 H new ATOM 0 HA THR A 16 -4.816 11.806 -2.159 1.00 41.24 H new ATOM 0 HB THR A 16 -2.375 12.008 -3.970 1.00 14.21 H new ATOM 0 HG1 THR A 16 -2.248 9.965 -3.333 1.00 1.31 H new ATOM 0 HG21 THR A 16 -1.154 12.671 -1.933 1.00 3.41 H new ATOM 0 HG22 THR A 16 -2.426 13.845 -2.349 1.00 3.41 H new ATOM 0 HG23 THR A 16 -2.684 12.684 -1.025 1.00 3.41 H new ATOM 277 N GLN A 17 -4.765 13.745 -4.784 1.00 30.52 N ATOM 278 CA GLN A 17 -5.039 15.093 -5.268 1.00 24.53 C ATOM 279 C GLN A 17 -6.285 15.667 -4.603 1.00 73.11 C ATOM 280 O GLN A 17 -6.435 16.884 -4.487 1.00 65.41 O ATOM 281 CB GLN A 17 -5.213 15.086 -6.787 1.00 75.14 C ATOM 282 CG GLN A 17 -4.780 16.381 -7.455 1.00 71.13 C ATOM 283 CD GLN A 17 -4.031 16.146 -8.752 1.00 42.31 C ATOM 284 OE1 GLN A 17 -2.823 16.372 -8.834 1.00 52.33 O ATOM 285 NE2 GLN A 17 -4.745 15.690 -9.775 1.00 1.34 N ATOM 0 H GLN A 17 -4.688 13.041 -5.518 1.00 30.52 H new ATOM 0 HA GLN A 17 -4.189 15.725 -5.010 1.00 24.53 H new ATOM 0 HB2 GLN A 17 -4.638 14.261 -7.206 1.00 75.14 H new ATOM 0 HB3 GLN A 17 -6.260 14.897 -7.024 1.00 75.14 H new ATOM 0 HG2 GLN A 17 -5.659 16.995 -7.653 1.00 71.13 H new ATOM 0 HG3 GLN A 17 -4.146 16.944 -6.770 1.00 71.13 H new ATOM 0 HE21 GLN A 17 -5.744 15.516 -9.663 1.00 1.34 H new ATOM 0 HE22 GLN A 17 -4.294 15.513 -10.673 1.00 1.34 H new ATOM 294 N TYR A 18 -7.178 14.784 -4.169 1.00 1.32 N ATOM 295 CA TYR A 18 -8.414 15.204 -3.518 1.00 65.21 C ATOM 296 C TYR A 18 -8.263 15.187 -2.000 1.00 63.11 C ATOM 297 O TYR A 18 -8.926 15.943 -1.292 1.00 13.23 O ATOM 298 CB TYR A 18 -9.570 14.294 -3.937 1.00 65.11 C ATOM 299 CG TYR A 18 -9.846 14.312 -5.424 1.00 30.35 C ATOM 300 CD1 TYR A 18 -10.944 14.991 -5.938 1.00 3.35 C ATOM 301 CD2 TYR A 18 -9.011 13.648 -6.314 1.00 3.53 C ATOM 302 CE1 TYR A 18 -11.201 15.010 -7.295 1.00 21.22 C ATOM 303 CE2 TYR A 18 -9.259 13.663 -7.672 1.00 72.15 C ATOM 304 CZ TYR A 18 -10.356 14.345 -8.158 1.00 65.41 C ATOM 305 OH TYR A 18 -10.607 14.360 -9.511 1.00 13.21 O ATOM 0 H TYR A 18 -7.069 13.774 -4.256 1.00 1.32 H new ATOM 0 HA TYR A 18 -8.632 16.225 -3.832 1.00 65.21 H new ATOM 0 HB2 TYR A 18 -9.347 13.272 -3.630 1.00 65.11 H new ATOM 0 HB3 TYR A 18 -10.472 14.597 -3.405 1.00 65.11 H new ATOM 0 HD1 TYR A 18 -11.608 15.513 -5.265 1.00 3.35 H new ATOM 0 HD2 TYR A 18 -8.153 13.111 -5.937 1.00 3.53 H new ATOM 0 HE1 TYR A 18 -12.059 15.543 -7.678 1.00 21.22 H new ATOM 0 HE2 TYR A 18 -8.598 13.144 -8.350 1.00 72.15 H new ATOM 0 HH TYR A 18 -9.916 13.845 -9.978 1.00 13.21 H new ATOM 315 N GLU A 19 -7.384 14.319 -1.509 1.00 32.52 N ATOM 316 CA GLU A 19 -7.146 14.203 -0.075 1.00 22.41 C ATOM 317 C GLU A 19 -6.355 15.400 0.444 1.00 64.13 C ATOM 318 O GLU A 19 -6.596 15.885 1.550 1.00 61.43 O ATOM 319 CB GLU A 19 -6.394 12.907 0.236 1.00 21.15 C ATOM 320 CG GLU A 19 -7.150 11.652 -0.168 1.00 3.33 C ATOM 321 CD GLU A 19 -8.308 11.344 0.762 1.00 64.04 C ATOM 322 OE1 GLU A 19 -8.428 12.022 1.804 1.00 64.42 O ATOM 323 OE2 GLU A 19 -9.093 10.426 0.447 1.00 31.33 O ATOM 0 H GLU A 19 -6.826 13.687 -2.082 1.00 32.52 H new ATOM 0 HA GLU A 19 -8.113 14.183 0.428 1.00 22.41 H new ATOM 0 HB2 GLU A 19 -5.433 12.923 -0.277 1.00 21.15 H new ATOM 0 HB3 GLU A 19 -6.184 12.866 1.305 1.00 21.15 H new ATOM 0 HG2 GLU A 19 -7.526 11.770 -1.184 1.00 3.33 H new ATOM 0 HG3 GLU A 19 -6.463 10.806 -0.179 1.00 3.33 H new ATOM 330 N ILE A 20 -5.409 15.871 -0.363 1.00 33.24 N ATOM 331 CA ILE A 20 -4.583 17.011 0.014 1.00 20.01 C ATOM 332 C ILE A 20 -5.443 18.204 0.416 1.00 11.24 C ATOM 333 O ILE A 20 -5.060 18.997 1.277 1.00 70.55 O ATOM 334 CB ILE A 20 -3.647 17.431 -1.134 1.00 44.41 C ATOM 335 CG1 ILE A 20 -2.748 16.262 -1.543 1.00 10.34 C ATOM 336 CG2 ILE A 20 -2.808 18.632 -0.721 1.00 71.12 C ATOM 337 CD1 ILE A 20 -2.520 16.168 -3.035 1.00 2.40 C ATOM 0 H ILE A 20 -5.196 15.481 -1.281 1.00 33.24 H new ATOM 0 HA ILE A 20 -3.981 16.697 0.867 1.00 20.01 H new ATOM 0 HB ILE A 20 -4.255 17.715 -1.993 1.00 44.41 H new ATOM 0 HG12 ILE A 20 -1.785 16.362 -1.042 1.00 10.34 H new ATOM 0 HG13 ILE A 20 -3.194 15.331 -1.193 1.00 10.34 H new ATOM 0 HG21 ILE A 20 -2.151 18.917 -1.543 1.00 71.12 H new ATOM 0 HG22 ILE A 20 -3.464 19.467 -0.474 1.00 71.12 H new ATOM 0 HG23 ILE A 20 -2.207 18.373 0.151 1.00 71.12 H new ATOM 0 HD11 ILE A 20 -1.874 15.317 -3.251 1.00 2.40 H new ATOM 0 HD12 ILE A 20 -3.476 16.036 -3.542 1.00 2.40 H new ATOM 0 HD13 ILE A 20 -2.045 17.083 -3.389 1.00 2.40 H new ATOM 349 N ALA A 21 -6.609 18.325 -0.211 1.00 23.43 N ATOM 350 CA ALA A 21 -7.525 19.419 0.085 1.00 74.34 C ATOM 351 C ALA A 21 -7.785 19.528 1.583 1.00 3.53 C ATOM 352 O ALA A 21 -7.764 20.622 2.148 1.00 51.34 O ATOM 353 CB ALA A 21 -8.835 19.228 -0.667 1.00 24.41 C ATOM 0 H ALA A 21 -6.941 17.679 -0.927 1.00 23.43 H new ATOM 0 HA ALA A 21 -7.060 20.348 -0.245 1.00 74.34 H new ATOM 0 HB1 ALA A 21 -9.510 20.052 -0.437 1.00 24.41 H new ATOM 0 HB2 ALA A 21 -8.639 19.208 -1.739 1.00 24.41 H new ATOM 0 HB3 ALA A 21 -9.295 18.287 -0.364 1.00 24.41 H new ATOM 359 N TRP A 22 -8.029 18.390 2.221 1.00 22.34 N ATOM 360 CA TRP A 22 -8.293 18.359 3.655 1.00 30.25 C ATOM 361 C TRP A 22 -7.203 19.095 4.426 1.00 44.22 C ATOM 362 O TRP A 22 -7.489 19.869 5.339 1.00 13.33 O ATOM 363 CB TRP A 22 -8.393 16.913 4.145 1.00 13.44 C ATOM 364 CG TRP A 22 -8.570 16.800 5.629 1.00 15.14 C ATOM 365 CD1 TRP A 22 -7.584 16.788 6.574 1.00 52.30 C ATOM 366 CD2 TRP A 22 -9.809 16.681 6.338 1.00 61.31 C ATOM 367 NE1 TRP A 22 -8.135 16.669 7.827 1.00 20.31 N ATOM 368 CE2 TRP A 22 -9.498 16.602 7.710 1.00 71.24 C ATOM 369 CE3 TRP A 22 -11.150 16.635 5.948 1.00 61.24 C ATOM 370 CZ2 TRP A 22 -10.480 16.478 8.689 1.00 1.51 C ATOM 371 CZ3 TRP A 22 -12.123 16.512 6.921 1.00 51.11 C ATOM 372 CH2 TRP A 22 -11.785 16.436 8.278 1.00 25.15 C ATOM 0 H TRP A 22 -8.050 17.476 1.768 1.00 22.34 H new ATOM 0 HA TRP A 22 -9.243 18.863 3.835 1.00 30.25 H new ATOM 0 HB2 TRP A 22 -9.232 16.426 3.648 1.00 13.44 H new ATOM 0 HB3 TRP A 22 -7.492 16.374 3.852 1.00 13.44 H new ATOM 0 HD1 TRP A 22 -6.527 16.861 6.367 1.00 52.30 H new ATOM 0 HE1 TRP A 22 -7.613 16.636 8.703 1.00 20.31 H new ATOM 0 HE3 TRP A 22 -11.421 16.695 4.904 1.00 61.24 H new ATOM 0 HZ2 TRP A 22 -10.221 16.417 9.736 1.00 1.51 H new ATOM 0 HZ3 TRP A 22 -13.162 16.474 6.630 1.00 51.11 H new ATOM 0 HH2 TRP A 22 -12.569 16.342 9.015 1.00 25.15 H new ATOM 383 N PHE A 23 -5.951 18.850 4.052 1.00 73.21 N ATOM 384 CA PHE A 23 -4.818 19.490 4.709 1.00 64.31 C ATOM 385 C PHE A 23 -4.672 20.939 4.253 1.00 23.42 C ATOM 386 O PHE A 23 -4.192 21.792 5.000 1.00 32.33 O ATOM 387 CB PHE A 23 -3.529 18.719 4.415 1.00 20.32 C ATOM 388 CG PHE A 23 -2.282 19.521 4.657 1.00 72.31 C ATOM 389 CD1 PHE A 23 -1.613 20.120 3.602 1.00 2.02 C ATOM 390 CD2 PHE A 23 -1.779 19.675 5.939 1.00 74.32 C ATOM 391 CE1 PHE A 23 -0.465 20.859 3.821 1.00 14.12 C ATOM 392 CE2 PHE A 23 -0.633 20.413 6.164 1.00 61.11 C ATOM 393 CZ PHE A 23 0.026 21.005 5.104 1.00 73.33 C ATOM 0 H PHE A 23 -5.696 18.213 3.297 1.00 73.21 H new ATOM 0 HA PHE A 23 -5.001 19.482 5.783 1.00 64.31 H new ATOM 0 HB2 PHE A 23 -3.501 17.823 5.035 1.00 20.32 H new ATOM 0 HB3 PHE A 23 -3.542 18.387 3.377 1.00 20.32 H new ATOM 0 HD1 PHE A 23 -1.992 20.008 2.597 1.00 2.02 H new ATOM 0 HD2 PHE A 23 -2.289 19.213 6.772 1.00 74.32 H new ATOM 0 HE1 PHE A 23 0.047 21.321 2.990 1.00 14.12 H new ATOM 0 HE2 PHE A 23 -0.252 20.527 7.168 1.00 61.11 H new ATOM 0 HZ PHE A 23 0.923 21.581 5.278 1.00 73.33 H new ATOM 403 N LYS A 24 -5.088 21.210 3.021 1.00 73.31 N ATOM 404 CA LYS A 24 -5.006 22.554 2.463 1.00 2.42 C ATOM 405 C LYS A 24 -5.847 23.533 3.276 1.00 11.13 C ATOM 406 O LYS A 24 -5.533 24.720 3.354 1.00 52.02 O ATOM 407 CB LYS A 24 -5.472 22.554 1.006 1.00 63.45 C ATOM 408 CG LYS A 24 -5.401 23.919 0.344 1.00 62.14 C ATOM 409 CD LYS A 24 -4.061 24.139 -0.338 1.00 41.12 C ATOM 410 CE LYS A 24 -3.845 25.605 -0.683 1.00 74.34 C ATOM 411 NZ LYS A 24 -4.716 26.043 -1.809 1.00 15.32 N ATOM 0 H LYS A 24 -5.486 20.515 2.389 1.00 73.31 H new ATOM 0 HA LYS A 24 -3.965 22.874 2.505 1.00 2.42 H new ATOM 0 HB2 LYS A 24 -4.861 21.852 0.438 1.00 63.45 H new ATOM 0 HB3 LYS A 24 -6.499 22.191 0.962 1.00 63.45 H new ATOM 0 HG2 LYS A 24 -6.203 24.011 -0.389 1.00 62.14 H new ATOM 0 HG3 LYS A 24 -5.562 24.696 1.092 1.00 62.14 H new ATOM 0 HD2 LYS A 24 -3.259 23.796 0.315 1.00 41.12 H new ATOM 0 HD3 LYS A 24 -4.011 23.539 -1.247 1.00 41.12 H new ATOM 0 HE2 LYS A 24 -4.049 26.219 0.194 1.00 74.34 H new ATOM 0 HE3 LYS A 24 -2.800 25.766 -0.948 1.00 74.34 H new ATOM 0 HZ1 LYS A 24 -4.680 27.079 -1.893 1.00 15.32 H new ATOM 0 HZ2 LYS A 24 -4.382 25.612 -2.694 1.00 15.32 H new ATOM 0 HZ3 LYS A 24 -5.695 25.745 -1.627 1.00 15.32 H new ATOM 425 N ASN A 25 -6.916 23.026 3.882 1.00 52.42 N ATOM 426 CA ASN A 25 -7.802 23.856 4.690 1.00 0.51 C ATOM 427 C ASN A 25 -7.207 24.099 6.074 1.00 35.11 C ATOM 428 O ASN A 25 -7.692 24.939 6.832 1.00 14.22 O ATOM 429 CB ASN A 25 -9.176 23.195 4.821 1.00 4.44 C ATOM 430 CG ASN A 25 -9.924 23.151 3.503 1.00 30.33 C ATOM 431 OD1 ASN A 25 -10.176 24.185 2.884 1.00 31.34 O ATOM 432 ND2 ASN A 25 -10.283 21.949 3.068 1.00 75.23 N ATOM 0 H ASN A 25 -7.189 22.045 3.829 1.00 52.42 H new ATOM 0 HA ASN A 25 -7.916 24.817 4.189 1.00 0.51 H new ATOM 0 HB2 ASN A 25 -9.053 22.180 5.200 1.00 4.44 H new ATOM 0 HB3 ASN A 25 -9.770 23.740 5.555 1.00 4.44 H new ATOM 0 HD21 ASN A 25 -10.789 21.856 2.187 1.00 75.23 H new ATOM 0 HD22 ASN A 25 -10.053 21.119 3.614 1.00 75.23 H new ATOM 439 N LYS A 26 -6.153 23.357 6.397 1.00 14.43 N ATOM 440 CA LYS A 26 -5.490 23.492 7.689 1.00 61.43 C ATOM 441 C LYS A 26 -4.322 24.469 7.601 1.00 21.24 C ATOM 442 O LYS A 26 -3.997 25.151 8.573 1.00 4.54 O ATOM 443 CB LYS A 26 -4.993 22.128 8.174 1.00 44.01 C ATOM 444 CG LYS A 26 -6.011 21.014 8.005 1.00 60.12 C ATOM 445 CD LYS A 26 -7.226 21.230 8.891 1.00 54.13 C ATOM 446 CE LYS A 26 -8.397 20.363 8.453 1.00 64.31 C ATOM 447 NZ LYS A 26 -8.990 19.614 9.595 1.00 24.42 N ATOM 0 H LYS A 26 -5.740 22.656 5.782 1.00 14.43 H new ATOM 0 HA LYS A 26 -6.215 23.883 8.403 1.00 61.43 H new ATOM 0 HB2 LYS A 26 -4.086 21.866 7.628 1.00 44.01 H new ATOM 0 HB3 LYS A 26 -4.721 22.203 9.227 1.00 44.01 H new ATOM 0 HG2 LYS A 26 -6.325 20.962 6.962 1.00 60.12 H new ATOM 0 HG3 LYS A 26 -5.548 20.057 8.247 1.00 60.12 H new ATOM 0 HD2 LYS A 26 -6.969 21.001 9.925 1.00 54.13 H new ATOM 0 HD3 LYS A 26 -7.518 22.280 8.861 1.00 54.13 H new ATOM 0 HE2 LYS A 26 -9.161 20.990 7.994 1.00 64.31 H new ATOM 0 HE3 LYS A 26 -8.063 19.659 7.691 1.00 64.31 H new ATOM 0 HZ1 LYS A 26 -9.419 18.733 9.247 1.00 24.42 H new ATOM 0 HZ2 LYS A 26 -8.246 19.388 10.285 1.00 24.42 H new ATOM 0 HZ3 LYS A 26 -9.720 20.198 10.051 1.00 24.42 H new ATOM 461 N HIS A 27 -3.695 24.532 6.431 1.00 72.02 N ATOM 462 CA HIS A 27 -2.564 25.428 6.216 1.00 33.15 C ATOM 463 C HIS A 27 -2.634 26.069 4.834 1.00 42.41 C ATOM 464 O HIS A 27 -2.455 27.278 4.690 1.00 54.02 O ATOM 465 CB HIS A 27 -1.247 24.667 6.373 1.00 12.40 C ATOM 466 CG HIS A 27 -1.123 23.947 7.680 1.00 12.24 C ATOM 467 ND1 HIS A 27 -1.691 22.713 7.917 1.00 54.23 N ATOM 468 CD2 HIS A 27 -0.490 24.293 8.825 1.00 5.52 C ATOM 469 CE1 HIS A 27 -1.414 22.332 9.151 1.00 52.50 C ATOM 470 NE2 HIS A 27 -0.686 23.274 9.724 1.00 65.44 N ATOM 0 H HIS A 27 -3.951 23.973 5.617 1.00 72.02 H new ATOM 0 HA HIS A 27 -2.610 26.218 6.966 1.00 33.15 H new ATOM 0 HB2 HIS A 27 -1.154 23.946 5.560 1.00 12.40 H new ATOM 0 HB3 HIS A 27 -0.418 25.368 6.274 1.00 12.40 H new ATOM 0 HD2 HIS A 27 0.066 25.202 8.999 1.00 5.52 H new ATOM 0 HE1 HIS A 27 -1.729 21.408 9.613 1.00 52.50 H new ATOM 0 HE2 HIS A 27 -0.328 23.248 10.679 1.00 65.44 H new ATOM 478 N GLY A 28 -2.894 25.250 3.819 1.00 2.50 N ATOM 479 CA GLY A 28 -2.981 25.756 2.462 1.00 51.15 C ATOM 480 C GLY A 28 -1.703 25.534 1.677 1.00 75.23 C ATOM 481 O GLY A 28 -1.393 26.290 0.756 1.00 5.13 O ATOM 0 H GLY A 28 -3.046 24.246 3.913 1.00 2.50 H new ATOM 0 HA2 GLY A 28 -3.809 25.268 1.948 1.00 51.15 H new ATOM 0 HA3 GLY A 28 -3.207 26.822 2.489 1.00 51.15 H new ATOM 485 N TYR A 29 -0.960 24.495 2.041 1.00 34.14 N ATOM 486 CA TYR A 29 0.293 24.178 1.367 1.00 20.45 C ATOM 487 C TYR A 29 0.297 22.734 0.875 1.00 34.42 C ATOM 488 O TYR A 29 -0.717 22.038 0.948 1.00 51.54 O ATOM 489 CB TYR A 29 1.476 24.410 2.309 1.00 13.12 C ATOM 490 CG TYR A 29 1.836 25.868 2.480 1.00 2.51 C ATOM 491 CD1 TYR A 29 0.995 26.736 3.166 1.00 41.32 C ATOM 492 CD2 TYR A 29 3.017 26.379 1.955 1.00 30.12 C ATOM 493 CE1 TYR A 29 1.320 28.070 3.324 1.00 71.21 C ATOM 494 CE2 TYR A 29 3.351 27.710 2.110 1.00 55.53 C ATOM 495 CZ TYR A 29 2.499 28.552 2.795 1.00 73.15 C ATOM 496 OH TYR A 29 2.827 29.879 2.949 1.00 13.44 O ATOM 0 H TYR A 29 -1.204 23.858 2.799 1.00 34.14 H new ATOM 0 HA TYR A 29 0.389 24.837 0.504 1.00 20.45 H new ATOM 0 HB2 TYR A 29 1.241 23.985 3.285 1.00 13.12 H new ATOM 0 HB3 TYR A 29 2.344 23.872 1.928 1.00 13.12 H new ATOM 0 HD1 TYR A 29 0.072 26.362 3.583 1.00 41.32 H new ATOM 0 HD2 TYR A 29 3.685 25.724 1.416 1.00 30.12 H new ATOM 0 HE1 TYR A 29 0.654 28.731 3.859 1.00 71.21 H new ATOM 0 HE2 TYR A 29 4.274 28.090 1.697 1.00 55.53 H new ATOM 0 HH TYR A 29 3.690 30.055 2.519 1.00 13.44 H new ATOM 506 N TYR A 30 1.444 22.289 0.375 1.00 40.10 N ATOM 507 CA TYR A 30 1.581 20.929 -0.131 1.00 60.34 C ATOM 508 C TYR A 30 2.990 20.396 0.112 1.00 51.23 C ATOM 509 O TYR A 30 3.191 19.376 0.771 1.00 34.10 O ATOM 510 CB TYR A 30 1.257 20.883 -1.626 1.00 5.33 C ATOM 511 CG TYR A 30 0.149 21.827 -2.034 1.00 42.22 C ATOM 512 CD1 TYR A 30 0.409 23.169 -2.282 1.00 45.51 C ATOM 513 CD2 TYR A 30 -1.158 21.377 -2.171 1.00 51.44 C ATOM 514 CE1 TYR A 30 -0.600 24.036 -2.655 1.00 20.12 C ATOM 515 CE2 TYR A 30 -2.174 22.236 -2.545 1.00 45.22 C ATOM 516 CZ TYR A 30 -1.890 23.564 -2.786 1.00 4.45 C ATOM 517 OH TYR A 30 -2.899 24.423 -3.157 1.00 5.43 O ATOM 0 H TYR A 30 2.293 22.851 0.309 1.00 40.10 H new ATOM 0 HA TYR A 30 0.875 20.296 0.407 1.00 60.34 H new ATOM 0 HB2 TYR A 30 2.156 21.126 -2.192 1.00 5.33 H new ATOM 0 HB3 TYR A 30 0.975 19.866 -1.897 1.00 5.33 H new ATOM 0 HD1 TYR A 30 1.418 23.541 -2.181 1.00 45.51 H new ATOM 0 HD2 TYR A 30 -1.384 20.338 -1.982 1.00 51.44 H new ATOM 0 HE1 TYR A 30 -0.380 25.077 -2.843 1.00 20.12 H new ATOM 0 HE2 TYR A 30 -3.185 21.869 -2.648 1.00 45.22 H new ATOM 0 HH TYR A 30 -3.684 23.906 -3.434 1.00 5.43 H new ATOM 527 N PRO A 31 3.991 21.104 -0.433 1.00 32.40 N ATOM 528 CA PRO A 31 5.399 20.723 -0.289 1.00 1.13 C ATOM 529 C PRO A 31 5.908 20.914 1.136 1.00 43.52 C ATOM 530 O PRO A 31 5.125 21.120 2.062 1.00 14.35 O ATOM 531 CB PRO A 31 6.123 21.672 -1.247 1.00 71.03 C ATOM 532 CG PRO A 31 5.227 22.858 -1.355 1.00 24.33 C ATOM 533 CD PRO A 31 3.825 22.330 -1.231 1.00 72.12 C ATOM 0 HA PRO A 31 5.560 19.668 -0.510 1.00 1.13 H new ATOM 0 HB2 PRO A 31 7.104 21.951 -0.862 1.00 71.03 H new ATOM 0 HB3 PRO A 31 6.283 21.207 -2.220 1.00 71.03 H new ATOM 0 HG2 PRO A 31 5.442 23.582 -0.569 1.00 24.33 H new ATOM 0 HG3 PRO A 31 5.369 23.369 -2.307 1.00 24.33 H new ATOM 0 HD2 PRO A 31 3.169 23.046 -0.736 1.00 72.12 H new ATOM 0 HD3 PRO A 31 3.388 22.118 -2.207 1.00 72.12 H new ATOM 541 N TRP A 32 7.224 20.846 1.303 1.00 70.23 N ATOM 542 CA TRP A 32 7.837 21.012 2.616 1.00 43.25 C ATOM 543 C TRP A 32 7.993 22.489 2.960 1.00 3.23 C ATOM 544 O TRP A 32 8.553 22.837 4.000 1.00 71.44 O ATOM 545 CB TRP A 32 9.201 20.320 2.656 1.00 75.42 C ATOM 546 CG TRP A 32 10.307 21.153 2.085 1.00 44.34 C ATOM 547 CD1 TRP A 32 11.185 21.937 2.778 1.00 32.12 C ATOM 548 CD2 TRP A 32 10.653 21.287 0.702 1.00 42.33 C ATOM 549 NE1 TRP A 32 12.055 22.550 1.910 1.00 44.13 N ATOM 550 CE2 TRP A 32 11.751 22.167 0.630 1.00 12.32 C ATOM 551 CE3 TRP A 32 10.144 20.748 -0.483 1.00 1.13 C ATOM 552 CZ2 TRP A 32 12.345 22.519 -0.579 1.00 12.31 C ATOM 553 CZ3 TRP A 32 10.734 21.099 -1.682 1.00 25.41 C ATOM 554 CH2 TRP A 32 11.826 21.977 -1.723 1.00 32.41 C ATOM 0 H TRP A 32 7.887 20.677 0.546 1.00 70.23 H new ATOM 0 HA TRP A 32 7.182 20.552 3.356 1.00 43.25 H new ATOM 0 HB2 TRP A 32 9.442 20.068 3.689 1.00 75.42 H new ATOM 0 HB3 TRP A 32 9.141 19.382 2.104 1.00 75.42 H new ATOM 0 HD1 TRP A 32 11.194 22.057 3.851 1.00 32.12 H new ATOM 0 HE1 TRP A 32 12.806 23.187 2.175 1.00 44.13 H new ATOM 0 HE3 TRP A 32 9.304 20.069 -0.462 1.00 1.13 H new ATOM 0 HZ2 TRP A 32 13.186 23.196 -0.613 1.00 12.31 H new ATOM 0 HZ3 TRP A 32 10.347 20.690 -2.604 1.00 25.41 H new ATOM 0 HH2 TRP A 32 12.266 22.231 -2.676 1.00 32.41 H new ATOM 565 N GLU A 33 7.495 23.354 2.082 1.00 71.53 N ATOM 566 CA GLU A 33 7.581 24.793 2.295 1.00 54.51 C ATOM 567 C GLU A 33 6.402 25.292 3.126 1.00 74.51 C ATOM 568 O GLU A 33 5.768 26.291 2.786 1.00 75.10 O ATOM 569 CB GLU A 33 7.620 25.529 0.954 1.00 60.45 C ATOM 570 CG GLU A 33 8.594 24.924 -0.043 1.00 43.15 C ATOM 571 CD GLU A 33 8.497 25.563 -1.415 1.00 50.11 C ATOM 572 OE1 GLU A 33 7.526 25.263 -2.141 1.00 51.20 O ATOM 573 OE2 GLU A 33 9.391 26.362 -1.763 1.00 2.32 O ATOM 0 H GLU A 33 7.028 23.083 1.217 1.00 71.53 H new ATOM 0 HA GLU A 33 8.502 24.998 2.841 1.00 54.51 H new ATOM 0 HB2 GLU A 33 6.620 25.528 0.519 1.00 60.45 H new ATOM 0 HB3 GLU A 33 7.891 26.570 1.128 1.00 60.45 H new ATOM 0 HG2 GLU A 33 9.610 25.035 0.334 1.00 43.15 H new ATOM 0 HG3 GLU A 33 8.402 23.855 -0.130 1.00 43.15 H new ATOM 580 N ILE A 34 6.114 24.588 4.215 1.00 21.54 N ATOM 581 CA ILE A 34 5.012 24.958 5.095 1.00 64.10 C ATOM 582 C ILE A 34 5.504 25.801 6.267 1.00 51.35 C ATOM 583 O ILE A 34 6.497 25.481 6.921 1.00 53.34 O ATOM 584 CB ILE A 34 4.286 23.715 5.641 1.00 33.32 C ATOM 585 CG1 ILE A 34 3.771 22.850 4.488 1.00 5.14 C ATOM 586 CG2 ILE A 34 3.140 24.129 6.552 1.00 35.20 C ATOM 587 CD1 ILE A 34 3.735 21.373 4.811 1.00 63.43 C ATOM 0 H ILE A 34 6.628 23.758 4.509 1.00 21.54 H new ATOM 0 HA ILE A 34 4.313 25.543 4.497 1.00 64.10 H new ATOM 0 HB ILE A 34 4.994 23.126 6.224 1.00 33.32 H new ATOM 0 HG12 ILE A 34 2.768 23.179 4.217 1.00 5.14 H new ATOM 0 HG13 ILE A 34 4.404 23.008 3.615 1.00 5.14 H new ATOM 0 HG21 ILE A 34 2.636 23.239 6.930 1.00 35.20 H new ATOM 0 HG22 ILE A 34 3.531 24.708 7.389 1.00 35.20 H new ATOM 0 HG23 ILE A 34 2.430 24.737 5.991 1.00 35.20 H new ATOM 0 HD11 ILE A 34 3.360 20.821 3.949 1.00 63.43 H new ATOM 0 HD12 ILE A 34 4.741 21.029 5.053 1.00 63.43 H new ATOM 0 HD13 ILE A 34 3.078 21.203 5.664 1.00 63.43 H new ATOM 599 N PRO A 35 4.793 26.905 6.541 1.00 74.14 N ATOM 600 CA PRO A 35 5.136 27.816 7.636 1.00 2.31 C ATOM 601 C PRO A 35 4.886 27.196 9.006 1.00 33.04 C ATOM 602 O PRO A 35 4.593 26.005 9.115 1.00 52.11 O ATOM 603 CB PRO A 35 4.204 29.009 7.411 1.00 51.33 C ATOM 604 CG PRO A 35 3.043 28.447 6.665 1.00 10.22 C ATOM 605 CD PRO A 35 3.598 27.348 5.802 1.00 31.24 C ATOM 0 HA PRO A 35 6.194 28.078 7.631 1.00 2.31 H new ATOM 0 HB2 PRO A 35 3.891 29.450 8.357 1.00 51.33 H new ATOM 0 HB3 PRO A 35 4.698 29.795 6.840 1.00 51.33 H new ATOM 0 HG2 PRO A 35 2.288 28.061 7.351 1.00 10.22 H new ATOM 0 HG3 PRO A 35 2.561 29.214 6.058 1.00 10.22 H new ATOM 0 HD2 PRO A 35 2.881 26.537 5.674 1.00 31.24 H new ATOM 0 HD3 PRO A 35 3.853 27.709 4.806 1.00 31.24 H new ATOM 613 N ARG A 36 5.002 28.011 10.050 1.00 62.31 N ATOM 614 CA ARG A 36 4.789 27.541 11.414 1.00 71.05 C ATOM 615 C ARG A 36 3.299 27.443 11.728 1.00 0.10 C ATOM 616 O ARG A 36 2.474 28.087 11.079 1.00 72.34 O ATOM 617 CB ARG A 36 5.471 28.479 12.411 1.00 22.32 C ATOM 618 CG ARG A 36 6.914 28.798 12.058 1.00 44.54 C ATOM 619 CD ARG A 36 7.034 30.153 11.378 1.00 43.42 C ATOM 620 NE ARG A 36 7.496 31.189 12.299 1.00 72.15 N ATOM 621 CZ ARG A 36 7.845 32.412 11.914 1.00 20.52 C ATOM 622 NH1 ARG A 36 7.785 32.750 10.634 1.00 61.13 N ATOM 623 NH2 ARG A 36 8.255 33.299 12.812 1.00 72.32 N ATOM 0 H ARG A 36 5.242 29.000 9.977 1.00 62.31 H new ATOM 0 HA ARG A 36 5.228 26.547 11.503 1.00 71.05 H new ATOM 0 HB2 ARG A 36 4.905 29.409 12.467 1.00 22.32 H new ATOM 0 HB3 ARG A 36 5.440 28.027 13.402 1.00 22.32 H new ATOM 0 HG2 ARG A 36 7.522 28.789 12.963 1.00 44.54 H new ATOM 0 HG3 ARG A 36 7.309 28.023 11.401 1.00 44.54 H new ATOM 0 HD2 ARG A 36 7.727 30.078 10.540 1.00 43.42 H new ATOM 0 HD3 ARG A 36 6.066 30.439 10.967 1.00 43.42 H new ATOM 0 HE ARG A 36 7.554 30.961 13.292 1.00 72.15 H new ATOM 0 HH11 ARG A 36 7.470 32.071 9.941 1.00 61.13 H new ATOM 0 HH12 ARG A 36 8.054 33.690 10.341 1.00 61.13 H new ATOM 0 HH21 ARG A 36 8.302 33.042 13.798 1.00 72.32 H new ATOM 0 HH22 ARG A 36 8.523 34.238 12.516 1.00 72.32 H new ATOM 637 N CYS A 37 2.963 26.634 12.727 1.00 55.44 N ATOM 638 CA CYS A 37 1.572 26.451 13.127 1.00 52.14 C ATOM 639 C CYS A 37 0.933 27.785 13.500 1.00 22.23 C ATOM 640 O CYS A 37 -0.116 28.152 12.972 1.00 64.43 O ATOM 641 CB CYS A 37 1.482 25.481 14.305 1.00 21.32 C ATOM 642 SG CYS A 37 1.460 23.737 13.826 1.00 2.42 S ATOM 0 H CYS A 37 3.634 26.095 13.274 1.00 55.44 H new ATOM 0 HA CYS A 37 1.028 26.033 12.280 1.00 52.14 H new ATOM 0 HB2 CYS A 37 2.329 25.654 14.969 1.00 21.32 H new ATOM 0 HB3 CYS A 37 0.580 25.701 14.875 1.00 21.32 H new ATOM 0 HG CYS A 37 1.385 22.995 14.891 1.00 2.42 H new TER 648 CYS A 37