USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 437 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 33 LYS NZ :NH3+ -113:sc= 0.788 (180deg=0) USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0.701 USER MOD Set 2.1: A 25 TYR OH : rot -15:sc= 0.308 USER MOD Set 2.2: A 30 SER OG : rot 19:sc= 0.999 USER MOD Set 3.1: A 3 GLN : amide:sc= -0.0769 X(o=-0.077,f=-0.27) USER MOD Set 3.2: A 56 THR OG1 : rot -110:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.012) USER MOD Single : A 10 SER OG : rot 133:sc= 1.24 USER MOD Single : A 12 ASN : amide:sc= 0.41 K(o=0.41,f=-6.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 164:sc= -0.024 (180deg=-0.219) USER MOD Single : A 17 SER OG : rot 180:sc= 0.448 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0722 USER MOD Single : A 22 ASN : amide:sc= -1.23 X(o=-1.2,f=-1.6!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= -0.615! (180deg=-2.38!) USER MOD Single : A 29 THR OG1 : rot -28:sc= 0.316 USER MOD Single : A 31 SER OG : rot 180:sc= -0.679 USER MOD Single : A 37 TYR OH : rot -35:sc= 1.13 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.409 X(o=-0.41,f=-0.59) USER MOD Single : A 45 ASN : amide:sc=-0.00315 K(o=-0.0032,f=-0.77) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.241 USER MOD Single : A 59 THR OG1 : rot -102:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 17.107 -6.103 -1.066 1.00 4.91 N ATOM 2 CA PRO A 1 15.710 -6.340 -1.491 1.00 4.78 C ATOM 3 C PRO A 1 14.756 -6.217 -0.310 1.00 3.86 C ATOM 4 O PRO A 1 14.661 -7.131 0.509 1.00 4.22 O ATOM 5 CB PRO A 1 15.609 -7.733 -2.098 1.00 5.77 C ATOM 6 CG PRO A 1 17.016 -8.221 -2.108 1.00 6.32 C ATOM 7 CD PRO A 1 17.754 -7.426 -1.054 1.00 5.89 C ATOM 0 H2 PRO A 1 17.140 -5.671 -0.142 1.00 4.91 H new ATOM 0 H3 PRO A 1 17.582 -5.469 -1.709 1.00 4.91 H new ATOM 0 HA PRO A 1 15.430 -5.590 -2.230 1.00 4.78 H new ATOM 0 HB2 PRO A 1 14.965 -8.382 -1.504 1.00 5.77 H new ATOM 0 HB3 PRO A 1 15.190 -7.701 -3.104 1.00 5.77 H new ATOM 0 HG2 PRO A 1 17.058 -9.288 -1.889 1.00 6.32 H new ATOM 0 HG3 PRO A 1 17.469 -8.079 -3.089 1.00 6.32 H new ATOM 0 HD2 PRO A 1 17.675 -7.897 -0.074 1.00 5.89 H new ATOM 0 HD3 PRO A 1 18.816 -7.350 -1.286 1.00 5.89 H new ATOM 17 N ALA A 2 14.065 -5.079 -0.234 1.00 3.11 N ATOM 18 CA ALA A 2 13.095 -4.802 0.826 1.00 2.57 C ATOM 19 C ALA A 2 13.765 -4.726 2.198 1.00 1.86 C ATOM 20 O ALA A 2 14.096 -5.743 2.806 1.00 1.98 O ATOM 21 CB ALA A 2 11.979 -5.841 0.827 1.00 3.02 C ATOM 0 H ALA A 2 14.163 -4.320 -0.909 1.00 3.11 H new ATOM 0 HA ALA A 2 12.656 -3.826 0.619 1.00 2.57 H new ATOM 0 HB1 ALA A 2 11.271 -5.613 1.624 1.00 3.02 H new ATOM 0 HB2 ALA A 2 11.463 -5.822 -0.133 1.00 3.02 H new ATOM 0 HB3 ALA A 2 12.404 -6.831 0.991 1.00 3.02 H new ATOM 27 N GLN A 3 13.972 -3.499 2.671 1.00 1.51 N ATOM 28 CA GLN A 3 14.568 -3.257 3.974 1.00 1.49 C ATOM 29 C GLN A 3 13.753 -3.919 5.071 1.00 1.40 C ATOM 30 O GLN A 3 14.279 -4.589 5.955 1.00 1.83 O ATOM 31 CB GLN A 3 14.661 -1.751 4.218 1.00 1.80 C ATOM 32 CG GLN A 3 13.321 -1.030 4.360 1.00 2.02 C ATOM 33 CD GLN A 3 13.479 0.397 4.839 1.00 2.86 C ATOM 34 OE1 GLN A 3 14.399 0.716 5.590 1.00 3.29 O ATOM 35 NE2 GLN A 3 12.588 1.267 4.405 1.00 3.66 N ATOM 0 H GLN A 3 13.731 -2.650 2.160 1.00 1.51 H new ATOM 0 HA GLN A 3 15.568 -3.689 3.991 1.00 1.49 H new ATOM 0 HB2 GLN A 3 15.244 -1.581 5.123 1.00 1.80 H new ATOM 0 HB3 GLN A 3 15.213 -1.299 3.394 1.00 1.80 H new ATOM 0 HG2 GLN A 3 12.807 -1.032 3.399 1.00 2.02 H new ATOM 0 HG3 GLN A 3 12.690 -1.577 5.060 1.00 2.02 H new ATOM 0 HE21 GLN A 3 11.839 0.963 3.783 1.00 3.66 H new ATOM 0 HE22 GLN A 3 12.648 2.244 4.692 1.00 3.66 H new ATOM 44 N ASP A 4 12.464 -3.718 4.980 1.00 1.13 N ATOM 45 CA ASP A 4 11.515 -4.287 5.918 1.00 1.09 C ATOM 46 C ASP A 4 10.270 -4.735 5.183 1.00 0.93 C ATOM 47 O ASP A 4 10.031 -4.343 4.038 1.00 1.22 O ATOM 48 CB ASP A 4 11.173 -3.263 7.004 1.00 1.25 C ATOM 49 CG ASP A 4 10.031 -3.688 7.906 1.00 1.14 C ATOM 50 OD1 ASP A 4 10.271 -4.472 8.842 1.00 1.28 O ATOM 51 OD2 ASP A 4 8.894 -3.229 7.689 1.00 1.31 O ATOM 0 H ASP A 4 12.034 -3.151 4.249 1.00 1.13 H new ATOM 0 HA ASP A 4 11.961 -5.157 6.399 1.00 1.09 H new ATOM 0 HB2 ASP A 4 12.059 -3.084 7.614 1.00 1.25 H new ATOM 0 HB3 ASP A 4 10.916 -2.316 6.530 1.00 1.25 H new ATOM 56 N TYR A 5 9.479 -5.548 5.861 1.00 0.75 N ATOM 57 CA TYR A 5 8.308 -6.177 5.267 1.00 0.60 C ATOM 58 C TYR A 5 7.217 -5.165 4.936 1.00 0.61 C ATOM 59 O TYR A 5 6.282 -5.485 4.208 1.00 0.64 O ATOM 60 CB TYR A 5 7.762 -7.270 6.182 1.00 0.61 C ATOM 61 CG TYR A 5 8.583 -8.542 6.148 1.00 0.74 C ATOM 62 CD1 TYR A 5 8.305 -9.534 5.218 1.00 0.81 C ATOM 63 CD2 TYR A 5 9.635 -8.748 7.033 1.00 1.09 C ATOM 64 CE1 TYR A 5 9.049 -10.695 5.169 1.00 1.04 C ATOM 65 CE2 TYR A 5 10.386 -9.910 6.988 1.00 1.36 C ATOM 66 CZ TYR A 5 10.087 -10.879 6.053 1.00 1.27 C ATOM 67 OH TYR A 5 10.832 -12.036 5.997 1.00 1.58 O ATOM 0 H TYR A 5 9.629 -5.792 6.840 1.00 0.75 H new ATOM 0 HA TYR A 5 8.628 -6.628 4.328 1.00 0.60 H new ATOM 0 HB2 TYR A 5 7.727 -6.895 7.205 1.00 0.61 H new ATOM 0 HB3 TYR A 5 6.737 -7.499 5.892 1.00 0.61 H new ATOM 0 HD1 TYR A 5 7.492 -9.395 4.521 1.00 0.81 H new ATOM 0 HD2 TYR A 5 9.870 -7.991 7.766 1.00 1.09 H new ATOM 0 HE1 TYR A 5 8.817 -11.457 4.439 1.00 1.04 H new ATOM 0 HE2 TYR A 5 11.201 -10.057 7.681 1.00 1.36 H new ATOM 0 HH TYR A 5 11.527 -12.011 6.687 1.00 1.58 H new ATOM 77 N ARG A 6 7.342 -3.943 5.443 1.00 0.70 N ATOM 78 CA ARG A 6 6.407 -2.880 5.094 1.00 0.76 C ATOM 79 C ARG A 6 6.587 -2.478 3.629 1.00 0.74 C ATOM 80 O ARG A 6 5.779 -1.743 3.068 1.00 0.87 O ATOM 81 CB ARG A 6 6.614 -1.673 6.009 1.00 0.92 C ATOM 82 CG ARG A 6 7.950 -0.998 5.798 1.00 0.99 C ATOM 83 CD ARG A 6 8.172 0.136 6.783 1.00 1.23 C ATOM 84 NE ARG A 6 7.125 1.157 6.712 1.00 1.97 N ATOM 85 CZ ARG A 6 6.320 1.461 7.731 1.00 2.35 C ATOM 86 NH1 ARG A 6 6.363 0.746 8.851 1.00 2.13 N ATOM 87 NH2 ARG A 6 5.453 2.459 7.624 1.00 3.18 N ATOM 0 H ARG A 6 8.077 -3.665 6.093 1.00 0.70 H new ATOM 0 HA ARG A 6 5.390 -3.248 5.230 1.00 0.76 H new ATOM 0 HB2 ARG A 6 5.816 -0.951 5.836 1.00 0.92 H new ATOM 0 HB3 ARG A 6 6.534 -1.993 7.048 1.00 0.92 H new ATOM 0 HG2 ARG A 6 8.749 -1.732 5.903 1.00 0.99 H new ATOM 0 HG3 ARG A 6 8.005 -0.611 4.780 1.00 0.99 H new ATOM 0 HD2 ARG A 6 8.212 -0.269 7.794 1.00 1.23 H new ATOM 0 HD3 ARG A 6 9.139 0.599 6.587 1.00 1.23 H new ATOM 0 HE ARG A 6 7.005 1.664 5.835 1.00 1.97 H new ATOM 0 HH11 ARG A 6 7.012 -0.036 8.932 1.00 2.13 H new ATOM 0 HH12 ARG A 6 5.747 0.980 9.629 1.00 2.13 H new ATOM 0 HH21 ARG A 6 5.400 2.998 6.760 1.00 3.18 H new ATOM 0 HH22 ARG A 6 4.839 2.688 8.406 1.00 3.18 H new ATOM 101 N CYS A 7 7.661 -2.972 3.021 1.00 0.64 N ATOM 102 CA CYS A 7 7.936 -2.730 1.611 1.00 0.62 C ATOM 103 C CYS A 7 7.449 -3.920 0.779 1.00 0.69 C ATOM 104 O CYS A 7 7.667 -3.994 -0.432 1.00 0.92 O ATOM 105 CB CYS A 7 9.440 -2.504 1.413 1.00 0.64 C ATOM 106 SG CYS A 7 9.937 -1.980 -0.263 1.00 0.61 S ATOM 0 H CYS A 7 8.361 -3.548 3.489 1.00 0.64 H new ATOM 0 HA CYS A 7 7.405 -1.838 1.280 1.00 0.62 H new ATOM 0 HB2 CYS A 7 9.774 -1.750 2.125 1.00 0.64 H new ATOM 0 HB3 CYS A 7 9.965 -3.428 1.657 1.00 0.64 H new ATOM 111 N GLN A 8 6.785 -4.862 1.440 1.00 0.76 N ATOM 112 CA GLN A 8 6.246 -6.030 0.762 1.00 0.92 C ATOM 113 C GLN A 8 4.937 -6.496 1.399 1.00 0.97 C ATOM 114 O GLN A 8 3.892 -5.913 1.131 1.00 1.43 O ATOM 115 CB GLN A 8 7.275 -7.168 0.712 1.00 1.02 C ATOM 116 CG GLN A 8 8.083 -7.343 1.988 1.00 0.84 C ATOM 117 CD GLN A 8 9.039 -8.518 1.918 1.00 1.17 C ATOM 118 OE1 GLN A 8 10.115 -8.489 2.512 1.00 1.77 O ATOM 119 NE2 GLN A 8 8.649 -9.565 1.211 1.00 1.57 N ATOM 0 H GLN A 8 6.608 -4.837 2.444 1.00 0.76 H new ATOM 0 HA GLN A 8 6.023 -5.737 -0.264 1.00 0.92 H new ATOM 0 HB2 GLN A 8 6.756 -8.101 0.495 1.00 1.02 H new ATOM 0 HB3 GLN A 8 7.961 -6.985 -0.115 1.00 1.02 H new ATOM 0 HG2 GLN A 8 8.648 -6.431 2.184 1.00 0.84 H new ATOM 0 HG3 GLN A 8 7.403 -7.483 2.828 1.00 0.84 H new ATOM 0 HE21 GLN A 8 7.748 -9.550 0.732 1.00 1.57 H new ATOM 0 HE22 GLN A 8 9.249 -10.387 1.144 1.00 1.57 H new ATOM 128 N LEU A 9 5.012 -7.516 2.259 1.00 0.85 N ATOM 129 CA LEU A 9 3.827 -8.150 2.843 1.00 0.98 C ATOM 130 C LEU A 9 2.760 -8.421 1.786 1.00 1.06 C ATOM 131 O LEU A 9 2.900 -9.325 0.958 1.00 1.30 O ATOM 132 CB LEU A 9 3.235 -7.300 3.978 1.00 1.22 C ATOM 133 CG LEU A 9 4.071 -7.227 5.256 1.00 1.55 C ATOM 134 CD1 LEU A 9 3.432 -6.266 6.248 1.00 1.99 C ATOM 135 CD2 LEU A 9 4.223 -8.609 5.875 1.00 1.79 C ATOM 0 H LEU A 9 5.894 -7.924 2.569 1.00 0.85 H new ATOM 0 HA LEU A 9 4.152 -9.104 3.259 1.00 0.98 H new ATOM 0 HB2 LEU A 9 3.083 -6.287 3.607 1.00 1.22 H new ATOM 0 HB3 LEU A 9 2.252 -7.698 4.231 1.00 1.22 H new ATOM 0 HG LEU A 9 5.064 -6.856 5.001 1.00 1.55 H new ATOM 0 HD11 LEU A 9 4.037 -6.223 7.154 1.00 1.99 H new ATOM 0 HD12 LEU A 9 3.371 -5.272 5.804 1.00 1.99 H new ATOM 0 HD13 LEU A 9 2.429 -6.614 6.497 1.00 1.99 H new ATOM 0 HD21 LEU A 9 4.821 -8.537 6.784 1.00 1.79 H new ATOM 0 HD22 LEU A 9 3.239 -9.009 6.119 1.00 1.79 H new ATOM 0 HD23 LEU A 9 4.718 -9.273 5.166 1.00 1.79 H new ATOM 147 N SER A 10 1.725 -7.603 1.804 1.00 1.32 N ATOM 148 CA SER A 10 0.628 -7.707 0.872 1.00 1.64 C ATOM 149 C SER A 10 0.001 -6.331 0.660 1.00 1.14 C ATOM 150 O SER A 10 0.142 -5.442 1.500 1.00 1.14 O ATOM 151 CB SER A 10 -0.387 -8.701 1.411 1.00 2.35 C ATOM 152 OG SER A 10 -0.758 -8.389 2.742 1.00 2.44 O ATOM 0 H SER A 10 1.625 -6.841 2.475 1.00 1.32 H new ATOM 0 HA SER A 10 0.985 -8.065 -0.094 1.00 1.64 H new ATOM 0 HB2 SER A 10 -1.272 -8.701 0.775 1.00 2.35 H new ATOM 0 HB3 SER A 10 0.031 -9.707 1.374 1.00 2.35 H new ATOM 0 HG SER A 10 -1.734 -8.425 2.827 1.00 2.44 H new ATOM 158 N ARG A 11 -0.684 -6.165 -0.464 1.00 0.86 N ATOM 159 CA ARG A 11 -1.210 -4.861 -0.868 1.00 0.60 C ATOM 160 C ARG A 11 -2.585 -4.592 -0.286 1.00 1.01 C ATOM 161 O ARG A 11 -3.019 -3.447 -0.180 1.00 1.95 O ATOM 162 CB ARG A 11 -1.295 -4.765 -2.376 1.00 0.47 C ATOM 163 CG ARG A 11 -1.509 -6.086 -3.052 1.00 0.68 C ATOM 164 CD ARG A 11 -1.439 -5.951 -4.552 1.00 0.82 C ATOM 165 NE ARG A 11 -1.770 -7.206 -5.221 1.00 1.15 N ATOM 166 CZ ARG A 11 -1.189 -7.641 -6.336 1.00 1.22 C ATOM 167 NH1 ARG A 11 -0.280 -6.896 -6.952 1.00 1.36 N ATOM 168 NH2 ARG A 11 -1.532 -8.816 -6.846 1.00 1.59 N ATOM 0 H ARG A 11 -0.891 -6.920 -1.118 1.00 0.86 H new ATOM 0 HA ARG A 11 -0.517 -4.114 -0.481 1.00 0.60 H new ATOM 0 HB2 ARG A 11 -2.111 -4.094 -2.643 1.00 0.47 H new ATOM 0 HB3 ARG A 11 -0.376 -4.317 -2.755 1.00 0.47 H new ATOM 0 HG2 ARG A 11 -0.755 -6.797 -2.713 1.00 0.68 H new ATOM 0 HG3 ARG A 11 -2.480 -6.490 -2.766 1.00 0.68 H new ATOM 0 HD2 ARG A 11 -2.126 -5.171 -4.880 1.00 0.82 H new ATOM 0 HD3 ARG A 11 -0.437 -5.636 -4.843 1.00 0.82 H new ATOM 0 HE ARG A 11 -2.496 -7.789 -4.805 1.00 1.15 H new ATOM 0 HH11 ARG A 11 -0.024 -5.985 -6.571 1.00 1.36 H new ATOM 0 HH12 ARG A 11 0.162 -7.234 -7.807 1.00 1.36 H new ATOM 0 HH21 ARG A 11 -2.241 -9.385 -6.384 1.00 1.59 H new ATOM 0 HH22 ARG A 11 -1.087 -9.150 -7.701 1.00 1.59 H new ATOM 182 N ASN A 12 -3.277 -5.666 0.035 1.00 1.11 N ATOM 183 CA ASN A 12 -4.629 -5.593 0.584 1.00 1.54 C ATOM 184 C ASN A 12 -4.622 -5.067 2.018 1.00 2.46 C ATOM 185 O ASN A 12 -3.641 -4.504 2.501 1.00 3.24 O ATOM 186 CB ASN A 12 -5.266 -6.989 0.579 1.00 1.47 C ATOM 187 CG ASN A 12 -6.769 -6.968 0.360 1.00 2.04 C ATOM 188 OD1 ASN A 12 -7.463 -6.035 0.763 1.00 2.41 O ATOM 189 ND2 ASN A 12 -7.279 -8.002 -0.284 1.00 2.46 N ATOM 0 H ASN A 12 -2.924 -6.617 -0.075 1.00 1.11 H new ATOM 0 HA ASN A 12 -5.203 -4.907 -0.040 1.00 1.54 H new ATOM 0 HB2 ASN A 12 -4.801 -7.589 -0.203 1.00 1.47 H new ATOM 0 HB3 ASN A 12 -5.052 -7.481 1.528 1.00 1.47 H new ATOM 0 HD21 ASN A 12 -8.282 -8.047 -0.463 1.00 2.46 H new ATOM 0 HD22 ASN A 12 -6.670 -8.756 -0.602 1.00 2.46 H new ATOM 196 N TYR A 13 -5.742 -5.274 2.677 1.00 2.68 N ATOM 197 CA TYR A 13 -5.932 -4.922 4.074 1.00 3.82 C ATOM 198 C TYR A 13 -7.177 -5.618 4.564 1.00 3.96 C ATOM 199 O TYR A 13 -7.251 -6.113 5.690 1.00 4.74 O ATOM 200 CB TYR A 13 -6.100 -3.415 4.245 1.00 4.60 C ATOM 201 CG TYR A 13 -5.949 -2.952 5.678 1.00 5.77 C ATOM 202 CD1 TYR A 13 -7.026 -2.985 6.557 1.00 6.53 C ATOM 203 CD2 TYR A 13 -4.729 -2.491 6.156 1.00 6.23 C ATOM 204 CE1 TYR A 13 -6.890 -2.575 7.868 1.00 7.65 C ATOM 205 CE2 TYR A 13 -4.586 -2.076 7.466 1.00 7.38 C ATOM 206 CZ TYR A 13 -5.670 -2.121 8.318 1.00 8.05 C ATOM 207 OH TYR A 13 -5.535 -1.715 9.629 1.00 9.21 O ATOM 0 H TYR A 13 -6.565 -5.700 2.251 1.00 2.68 H new ATOM 0 HA TYR A 13 -5.056 -5.231 4.645 1.00 3.82 H new ATOM 0 HB2 TYR A 13 -5.364 -2.902 3.626 1.00 4.60 H new ATOM 0 HB3 TYR A 13 -7.084 -3.123 3.878 1.00 4.60 H new ATOM 0 HD1 TYR A 13 -7.985 -3.337 6.208 1.00 6.53 H new ATOM 0 HD2 TYR A 13 -3.878 -2.456 5.492 1.00 6.23 H new ATOM 0 HE1 TYR A 13 -7.736 -2.610 8.538 1.00 7.65 H new ATOM 0 HE2 TYR A 13 -3.631 -1.718 7.821 1.00 7.38 H new ATOM 0 HH TYR A 13 -4.613 -1.424 9.788 1.00 9.21 H new ATOM 217 N GLY A 14 -8.149 -5.635 3.682 1.00 3.45 N ATOM 218 CA GLY A 14 -9.406 -6.288 3.944 1.00 3.64 C ATOM 219 C GLY A 14 -10.540 -5.536 3.297 1.00 3.52 C ATOM 220 O GLY A 14 -10.536 -5.323 2.082 1.00 3.49 O ATOM 0 H GLY A 14 -8.089 -5.196 2.763 1.00 3.45 H new ATOM 0 HA2 GLY A 14 -9.377 -7.310 3.565 1.00 3.64 H new ATOM 0 HA3 GLY A 14 -9.572 -6.352 5.019 1.00 3.64 H new ATOM 224 N LYS A 15 -11.503 -5.123 4.096 1.00 3.84 N ATOM 225 CA LYS A 15 -12.547 -4.247 3.624 1.00 4.12 C ATOM 226 C LYS A 15 -12.390 -2.880 4.256 1.00 3.84 C ATOM 227 O LYS A 15 -11.607 -2.059 3.790 1.00 4.21 O ATOM 228 CB LYS A 15 -13.923 -4.846 3.897 1.00 4.69 C ATOM 229 CG LYS A 15 -13.917 -5.840 5.035 1.00 5.33 C ATOM 230 CD LYS A 15 -15.203 -6.649 5.092 1.00 6.21 C ATOM 231 CE LYS A 15 -15.237 -7.554 6.314 1.00 7.00 C ATOM 232 NZ LYS A 15 -15.293 -6.778 7.582 1.00 7.51 N ATOM 0 H LYS A 15 -11.581 -5.383 5.079 1.00 3.84 H new ATOM 0 HA LYS A 15 -12.460 -4.133 2.543 1.00 4.12 H new ATOM 0 HB2 LYS A 15 -14.624 -4.043 4.126 1.00 4.69 H new ATOM 0 HB3 LYS A 15 -14.285 -5.337 2.994 1.00 4.69 H new ATOM 0 HG2 LYS A 15 -13.069 -6.515 4.922 1.00 5.33 H new ATOM 0 HG3 LYS A 15 -13.780 -5.311 5.978 1.00 5.33 H new ATOM 0 HD2 LYS A 15 -16.058 -5.974 5.114 1.00 6.21 H new ATOM 0 HD3 LYS A 15 -15.296 -7.252 4.189 1.00 6.21 H new ATOM 0 HE2 LYS A 15 -16.104 -8.212 6.253 1.00 7.00 H new ATOM 0 HE3 LYS A 15 -14.353 -8.191 6.318 1.00 7.00 H new ATOM 0 HZ1 LYS A 15 -15.584 -7.404 8.360 1.00 7.51 H new ATOM 0 HZ2 LYS A 15 -14.353 -6.383 7.789 1.00 7.51 H new ATOM 0 HZ3 LYS A 15 -15.980 -6.004 7.485 1.00 7.51 H new ATOM 246 N GLY A 16 -13.102 -2.638 5.327 1.00 3.49 N ATOM 247 CA GLY A 16 -12.879 -1.424 6.064 1.00 3.43 C ATOM 248 C GLY A 16 -14.088 -0.530 6.121 1.00 3.36 C ATOM 249 O GLY A 16 -14.900 -0.630 7.042 1.00 4.06 O ATOM 0 H GLY A 16 -13.826 -3.252 5.701 1.00 3.49 H new ATOM 0 HA2 GLY A 16 -12.574 -1.675 7.080 1.00 3.43 H new ATOM 0 HA3 GLY A 16 -12.053 -0.878 5.609 1.00 3.43 H new ATOM 253 N SER A 17 -14.210 0.337 5.135 1.00 2.69 N ATOM 254 CA SER A 17 -15.261 1.344 5.130 1.00 2.83 C ATOM 255 C SER A 17 -16.211 1.163 3.953 1.00 2.40 C ATOM 256 O SER A 17 -17.195 0.431 4.040 1.00 2.85 O ATOM 257 CB SER A 17 -14.636 2.743 5.114 1.00 2.99 C ATOM 258 OG SER A 17 -13.673 2.854 4.076 1.00 2.53 O ATOM 0 H SER A 17 -13.594 0.367 4.323 1.00 2.69 H new ATOM 0 HA SER A 17 -15.851 1.225 6.039 1.00 2.83 H new ATOM 0 HB2 SER A 17 -15.415 3.493 4.975 1.00 2.99 H new ATOM 0 HB3 SER A 17 -14.166 2.947 6.076 1.00 2.99 H new ATOM 0 HG SER A 17 -13.288 3.755 4.082 1.00 2.53 H new ATOM 264 N GLY A 18 -15.897 1.825 2.857 1.00 1.74 N ATOM 265 CA GLY A 18 -16.713 1.743 1.668 1.00 1.70 C ATOM 266 C GLY A 18 -15.906 2.046 0.433 1.00 1.52 C ATOM 267 O GLY A 18 -15.548 1.148 -0.325 1.00 2.34 O ATOM 0 H GLY A 18 -15.079 2.427 2.768 1.00 1.74 H new ATOM 0 HA2 GLY A 18 -17.145 0.745 1.588 1.00 1.70 H new ATOM 0 HA3 GLY A 18 -17.544 2.445 1.744 1.00 1.70 H new ATOM 271 N SER A 19 -15.613 3.314 0.237 1.00 1.01 N ATOM 272 CA SER A 19 -14.709 3.730 -0.808 1.00 0.80 C ATOM 273 C SER A 19 -14.087 5.080 -0.493 1.00 0.84 C ATOM 274 O SER A 19 -14.778 6.059 -0.219 1.00 1.18 O ATOM 275 CB SER A 19 -15.419 3.749 -2.153 1.00 0.86 C ATOM 276 OG SER A 19 -16.709 4.339 -2.059 1.00 1.02 O ATOM 0 H SER A 19 -15.993 4.079 0.795 1.00 1.01 H new ATOM 0 HA SER A 19 -13.898 3.004 -0.864 1.00 0.80 H new ATOM 0 HB2 SER A 19 -14.818 4.302 -2.874 1.00 0.86 H new ATOM 0 HB3 SER A 19 -15.511 2.730 -2.530 1.00 0.86 H new ATOM 0 HG SER A 19 -17.135 4.336 -2.941 1.00 1.02 H new ATOM 282 N PHE A 20 -12.772 5.091 -0.484 1.00 0.78 N ATOM 283 CA PHE A 20 -11.993 6.304 -0.323 1.00 0.93 C ATOM 284 C PHE A 20 -10.834 6.225 -1.302 1.00 0.85 C ATOM 285 O PHE A 20 -10.952 5.599 -2.348 1.00 1.66 O ATOM 286 CB PHE A 20 -11.490 6.421 1.118 1.00 1.06 C ATOM 287 CG PHE A 20 -10.957 7.782 1.481 1.00 1.51 C ATOM 288 CD1 PHE A 20 -11.713 8.921 1.252 1.00 2.13 C ATOM 289 CD2 PHE A 20 -9.699 7.919 2.045 1.00 1.83 C ATOM 290 CE1 PHE A 20 -11.225 10.172 1.579 1.00 2.78 C ATOM 291 CE2 PHE A 20 -9.205 9.166 2.372 1.00 2.48 C ATOM 292 CZ PHE A 20 -9.968 10.293 2.140 1.00 2.89 C ATOM 0 H PHE A 20 -12.205 4.250 -0.589 1.00 0.78 H new ATOM 0 HA PHE A 20 -12.597 7.188 -0.526 1.00 0.93 H new ATOM 0 HB2 PHE A 20 -12.306 6.171 1.796 1.00 1.06 H new ATOM 0 HB3 PHE A 20 -10.705 5.682 1.277 1.00 1.06 H new ATOM 0 HD1 PHE A 20 -12.695 8.830 0.813 1.00 2.13 H new ATOM 0 HD2 PHE A 20 -9.098 7.041 2.231 1.00 1.83 H new ATOM 0 HE1 PHE A 20 -11.824 11.052 1.397 1.00 2.78 H new ATOM 0 HE2 PHE A 20 -8.222 9.260 2.809 1.00 2.48 H new ATOM 0 HZ PHE A 20 -9.583 11.269 2.397 1.00 2.89 H new ATOM 302 N THR A 21 -9.724 6.842 -0.985 1.00 0.73 N ATOM 303 CA THR A 21 -8.551 6.719 -1.828 1.00 0.54 C ATOM 304 C THR A 21 -7.286 6.765 -0.993 1.00 0.43 C ATOM 305 O THR A 21 -6.827 7.828 -0.579 1.00 0.56 O ATOM 306 CB THR A 21 -8.476 7.817 -2.894 1.00 0.65 C ATOM 307 OG1 THR A 21 -9.792 8.211 -3.303 1.00 0.84 O ATOM 308 CG2 THR A 21 -7.700 7.312 -4.095 1.00 0.58 C ATOM 0 H THR A 21 -9.603 7.429 -0.160 1.00 0.73 H new ATOM 0 HA THR A 21 -8.637 5.757 -2.333 1.00 0.54 H new ATOM 0 HB THR A 21 -7.968 8.682 -2.468 1.00 0.65 H new ATOM 0 HG1 THR A 21 -9.727 8.914 -3.983 1.00 0.84 H new ATOM 0 HG21 THR A 21 -7.649 8.096 -4.851 1.00 0.58 H new ATOM 0 HG22 THR A 21 -6.691 7.038 -3.787 1.00 0.58 H new ATOM 0 HG23 THR A 21 -8.202 6.439 -4.511 1.00 0.58 H new ATOM 316 N ASN A 22 -6.759 5.594 -0.735 1.00 0.31 N ATOM 317 CA ASN A 22 -5.474 5.440 -0.091 1.00 0.25 C ATOM 318 C ASN A 22 -4.554 4.823 -1.120 1.00 0.24 C ATOM 319 O ASN A 22 -5.008 4.457 -2.204 1.00 0.28 O ATOM 320 CB ASN A 22 -5.593 4.549 1.147 1.00 0.34 C ATOM 321 CG ASN A 22 -6.421 5.194 2.244 1.00 0.51 C ATOM 322 OD1 ASN A 22 -5.906 5.950 3.064 1.00 1.01 O ATOM 323 ND2 ASN A 22 -7.712 4.889 2.277 1.00 1.12 N ATOM 0 H ASN A 22 -7.213 4.711 -0.968 1.00 0.31 H new ATOM 0 HA ASN A 22 -5.086 6.399 0.253 1.00 0.25 H new ATOM 0 HB2 ASN A 22 -6.045 3.598 0.865 1.00 0.34 H new ATOM 0 HB3 ASN A 22 -4.597 4.327 1.530 1.00 0.34 H new ATOM 0 HD21 ASN A 22 -8.312 5.286 3.000 1.00 1.12 H new ATOM 0 HD22 ASN A 22 -8.105 4.257 1.579 1.00 1.12 H new ATOM 330 N TYR A 23 -3.286 4.712 -0.816 1.00 0.25 N ATOM 331 CA TYR A 23 -2.346 4.198 -1.786 1.00 0.25 C ATOM 332 C TYR A 23 -1.895 2.804 -1.376 1.00 0.27 C ATOM 333 O TYR A 23 -2.015 2.427 -0.209 1.00 0.26 O ATOM 334 CB TYR A 23 -1.131 5.124 -1.906 1.00 0.26 C ATOM 335 CG TYR A 23 -1.472 6.558 -2.256 1.00 0.32 C ATOM 336 CD1 TYR A 23 -2.177 7.354 -1.369 1.00 0.38 C ATOM 337 CD2 TYR A 23 -1.074 7.117 -3.461 1.00 0.41 C ATOM 338 CE1 TYR A 23 -2.475 8.666 -1.665 1.00 0.50 C ATOM 339 CE2 TYR A 23 -1.371 8.432 -3.769 1.00 0.52 C ATOM 340 CZ TYR A 23 -2.072 9.201 -2.865 1.00 0.56 C ATOM 341 OH TYR A 23 -2.360 10.516 -3.157 1.00 0.69 O ATOM 0 H TYR A 23 -2.881 4.967 0.085 1.00 0.25 H new ATOM 0 HA TYR A 23 -2.840 4.149 -2.756 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -0.586 5.113 -0.962 1.00 0.26 H new ATOM 0 HB3 TYR A 23 -0.460 4.726 -2.667 1.00 0.26 H new ATOM 0 HD1 TYR A 23 -2.500 6.938 -0.426 1.00 0.38 H new ATOM 0 HD2 TYR A 23 -0.524 6.516 -4.170 1.00 0.41 H new ATOM 0 HE1 TYR A 23 -3.023 9.271 -0.958 1.00 0.50 H new ATOM 0 HE2 TYR A 23 -1.056 8.854 -4.712 1.00 0.52 H new ATOM 0 HH TYR A 23 -2.005 10.740 -4.043 1.00 0.69 H new ATOM 351 N TYR A 24 -1.383 2.044 -2.327 1.00 0.31 N ATOM 352 CA TYR A 24 -0.834 0.730 -2.038 1.00 0.35 C ATOM 353 C TYR A 24 0.295 0.433 -3.014 1.00 0.37 C ATOM 354 O TYR A 24 0.217 0.790 -4.186 1.00 0.38 O ATOM 355 CB TYR A 24 -1.924 -0.351 -2.107 1.00 0.38 C ATOM 356 CG TYR A 24 -2.179 -0.921 -3.489 1.00 0.37 C ATOM 357 CD1 TYR A 24 -3.085 -0.334 -4.363 1.00 0.37 C ATOM 358 CD2 TYR A 24 -1.528 -2.073 -3.901 1.00 0.39 C ATOM 359 CE1 TYR A 24 -3.322 -0.882 -5.612 1.00 0.40 C ATOM 360 CE2 TYR A 24 -1.757 -2.626 -5.130 1.00 0.41 C ATOM 361 CZ TYR A 24 -2.654 -2.032 -5.990 1.00 0.42 C ATOM 362 OH TYR A 24 -2.890 -2.593 -7.225 1.00 0.47 O ATOM 0 H TYR A 24 -1.336 2.315 -3.309 1.00 0.31 H new ATOM 0 HA TYR A 24 -0.438 0.724 -1.022 1.00 0.35 H new ATOM 0 HB2 TYR A 24 -1.647 -1.167 -1.440 1.00 0.38 H new ATOM 0 HB3 TYR A 24 -2.855 0.069 -1.727 1.00 0.38 H new ATOM 0 HD1 TYR A 24 -3.611 0.561 -4.065 1.00 0.37 H new ATOM 0 HD2 TYR A 24 -0.822 -2.546 -3.234 1.00 0.39 H new ATOM 0 HE1 TYR A 24 -4.024 -0.414 -6.287 1.00 0.40 H new ATOM 0 HE2 TYR A 24 -1.237 -3.525 -5.425 1.00 0.41 H new ATOM 0 HH TYR A 24 -2.338 -3.396 -7.331 1.00 0.47 H new ATOM 372 N TYR A 25 1.344 -0.203 -2.532 1.00 0.39 N ATOM 373 CA TYR A 25 2.516 -0.452 -3.355 1.00 0.39 C ATOM 374 C TYR A 25 2.345 -1.716 -4.186 1.00 0.39 C ATOM 375 O TYR A 25 2.020 -2.784 -3.664 1.00 0.50 O ATOM 376 CB TYR A 25 3.763 -0.554 -2.474 1.00 0.44 C ATOM 377 CG TYR A 25 5.069 -0.707 -3.229 1.00 1.03 C ATOM 378 CD1 TYR A 25 5.507 -1.957 -3.646 1.00 1.31 C ATOM 379 CD2 TYR A 25 5.855 0.397 -3.540 1.00 1.53 C ATOM 380 CE1 TYR A 25 6.688 -2.103 -4.350 1.00 1.98 C ATOM 381 CE2 TYR A 25 7.039 0.259 -4.240 1.00 2.23 C ATOM 382 CZ TYR A 25 7.482 -0.983 -4.588 1.00 2.45 C ATOM 383 OH TYR A 25 8.626 -1.140 -5.348 1.00 3.15 O ATOM 0 H TYR A 25 1.411 -0.557 -1.578 1.00 0.39 H new ATOM 0 HA TYR A 25 2.636 0.385 -4.043 1.00 0.39 H new ATOM 0 HB2 TYR A 25 3.823 0.338 -1.851 1.00 0.44 H new ATOM 0 HB3 TYR A 25 3.647 -1.405 -1.803 1.00 0.44 H new ATOM 0 HD1 TYR A 25 4.915 -2.830 -3.416 1.00 1.31 H new ATOM 0 HD2 TYR A 25 5.535 1.380 -3.229 1.00 1.53 H new ATOM 0 HE1 TYR A 25 6.992 -3.074 -4.711 1.00 1.98 H new ATOM 0 HE2 TYR A 25 7.612 1.133 -4.511 1.00 2.23 H new ATOM 0 HH TYR A 25 8.843 -2.093 -5.420 1.00 3.15 H new ATOM 393 N ASP A 26 2.567 -1.584 -5.482 1.00 0.36 N ATOM 394 CA ASP A 26 2.495 -2.709 -6.394 1.00 0.38 C ATOM 395 C ASP A 26 3.893 -3.094 -6.855 1.00 0.35 C ATOM 396 O ASP A 26 4.566 -2.331 -7.556 1.00 0.37 O ATOM 397 CB ASP A 26 1.619 -2.371 -7.597 1.00 0.48 C ATOM 398 CG ASP A 26 1.593 -3.490 -8.615 1.00 0.56 C ATOM 399 OD1 ASP A 26 1.051 -4.571 -8.303 1.00 0.83 O ATOM 400 OD2 ASP A 26 2.130 -3.298 -9.724 1.00 0.59 O ATOM 0 H ASP A 26 2.801 -0.698 -5.929 1.00 0.36 H new ATOM 0 HA ASP A 26 2.048 -3.553 -5.870 1.00 0.38 H new ATOM 0 HB2 ASP A 26 0.603 -2.166 -7.259 1.00 0.48 H new ATOM 0 HB3 ASP A 26 1.988 -1.461 -8.069 1.00 0.48 H new ATOM 405 N LYS A 27 4.333 -4.277 -6.454 1.00 0.47 N ATOM 406 CA LYS A 27 5.678 -4.743 -6.756 1.00 0.60 C ATOM 407 C LYS A 27 5.760 -5.400 -8.129 1.00 0.61 C ATOM 408 O LYS A 27 6.670 -6.181 -8.394 1.00 0.76 O ATOM 409 CB LYS A 27 6.157 -5.704 -5.676 1.00 0.82 C ATOM 410 CG LYS A 27 5.017 -6.307 -4.905 1.00 0.81 C ATOM 411 CD LYS A 27 5.444 -6.817 -3.537 1.00 0.99 C ATOM 412 CE LYS A 27 5.899 -5.680 -2.634 1.00 1.01 C ATOM 413 NZ LYS A 27 7.353 -5.381 -2.771 1.00 1.10 N ATOM 0 H LYS A 27 3.773 -4.937 -5.914 1.00 0.47 H new ATOM 0 HA LYS A 27 6.332 -3.871 -6.775 1.00 0.60 H new ATOM 0 HB2 LYS A 27 6.744 -6.500 -6.135 1.00 0.82 H new ATOM 0 HB3 LYS A 27 6.818 -5.175 -4.989 1.00 0.82 H new ATOM 0 HG2 LYS A 27 4.231 -5.562 -4.782 1.00 0.81 H new ATOM 0 HG3 LYS A 27 4.589 -7.129 -5.479 1.00 0.81 H new ATOM 0 HD2 LYS A 27 4.613 -7.344 -3.069 1.00 0.99 H new ATOM 0 HD3 LYS A 27 6.254 -7.537 -3.653 1.00 0.99 H new ATOM 0 HE2 LYS A 27 5.325 -4.784 -2.868 1.00 1.01 H new ATOM 0 HE3 LYS A 27 5.681 -5.936 -1.597 1.00 1.01 H new ATOM 0 HZ1 LYS A 27 7.763 -5.214 -1.830 1.00 1.10 H new ATOM 0 HZ2 LYS A 27 7.833 -6.188 -3.219 1.00 1.10 H new ATOM 0 HZ3 LYS A 27 7.479 -4.533 -3.359 1.00 1.10 H new ATOM 427 N ALA A 28 4.809 -5.089 -8.994 1.00 0.58 N ATOM 428 CA ALA A 28 4.849 -5.573 -10.362 1.00 0.72 C ATOM 429 C ALA A 28 5.413 -4.489 -11.265 1.00 0.87 C ATOM 430 O ALA A 28 5.864 -4.755 -12.376 1.00 1.06 O ATOM 431 CB ALA A 28 3.465 -5.997 -10.828 1.00 0.79 C ATOM 0 H ALA A 28 4.002 -4.505 -8.773 1.00 0.58 H new ATOM 0 HA ALA A 28 5.495 -6.449 -10.409 1.00 0.72 H new ATOM 0 HB1 ALA A 28 3.521 -6.356 -11.856 1.00 0.79 H new ATOM 0 HB2 ALA A 28 3.093 -6.795 -10.185 1.00 0.79 H new ATOM 0 HB3 ALA A 28 2.787 -5.145 -10.778 1.00 0.79 H new ATOM 437 N THR A 29 5.383 -3.261 -10.768 1.00 0.85 N ATOM 438 CA THR A 29 5.928 -2.126 -11.495 1.00 1.03 C ATOM 439 C THR A 29 6.877 -1.318 -10.601 1.00 0.92 C ATOM 440 O THR A 29 7.570 -0.406 -11.060 1.00 1.06 O ATOM 441 CB THR A 29 4.793 -1.226 -12.036 1.00 1.12 C ATOM 442 OG1 THR A 29 5.325 -0.131 -12.795 1.00 1.33 O ATOM 443 CG2 THR A 29 3.937 -0.699 -10.894 1.00 0.89 C ATOM 0 H THR A 29 4.984 -3.026 -9.859 1.00 0.85 H new ATOM 0 HA THR A 29 6.496 -2.506 -12.344 1.00 1.03 H new ATOM 0 HB THR A 29 4.170 -1.833 -12.693 1.00 1.12 H new ATOM 0 HG1 THR A 29 6.219 0.093 -12.463 1.00 1.33 H new ATOM 0 HG21 THR A 29 3.144 -0.068 -11.295 1.00 0.89 H new ATOM 0 HG22 THR A 29 3.496 -1.536 -10.353 1.00 0.89 H new ATOM 0 HG23 THR A 29 4.557 -0.115 -10.214 1.00 0.89 H new ATOM 451 N SER A 30 6.903 -1.695 -9.318 1.00 0.76 N ATOM 452 CA SER A 30 7.785 -1.095 -8.322 1.00 0.84 C ATOM 453 C SER A 30 7.384 0.351 -8.020 1.00 0.70 C ATOM 454 O SER A 30 8.211 1.263 -8.072 1.00 0.89 O ATOM 455 CB SER A 30 9.252 -1.174 -8.772 1.00 1.21 C ATOM 456 OG SER A 30 10.139 -0.848 -7.712 1.00 1.99 O ATOM 0 H SER A 30 6.306 -2.432 -8.943 1.00 0.76 H new ATOM 0 HA SER A 30 7.680 -1.667 -7.400 1.00 0.84 H new ATOM 0 HB2 SER A 30 9.469 -2.179 -9.134 1.00 1.21 H new ATOM 0 HB3 SER A 30 9.415 -0.493 -9.607 1.00 1.21 H new ATOM 0 HG SER A 30 9.669 -0.929 -6.856 1.00 1.99 H new ATOM 462 N SER A 31 6.114 0.555 -7.694 1.00 0.45 N ATOM 463 CA SER A 31 5.629 1.871 -7.306 1.00 0.40 C ATOM 464 C SER A 31 4.311 1.761 -6.555 1.00 0.33 C ATOM 465 O SER A 31 3.798 0.665 -6.335 1.00 0.31 O ATOM 466 CB SER A 31 5.476 2.767 -8.534 1.00 0.47 C ATOM 467 OG SER A 31 4.834 2.077 -9.594 1.00 1.05 O ATOM 0 H SER A 31 5.402 -0.175 -7.691 1.00 0.45 H new ATOM 0 HA SER A 31 6.363 2.323 -6.638 1.00 0.40 H new ATOM 0 HB2 SER A 31 4.899 3.654 -8.271 1.00 0.47 H new ATOM 0 HB3 SER A 31 6.457 3.111 -8.862 1.00 0.47 H new ATOM 0 HG SER A 31 4.747 2.673 -10.367 1.00 1.05 H new ATOM 473 N CYS A 32 3.772 2.901 -6.164 1.00 0.37 N ATOM 474 CA CYS A 32 2.583 2.939 -5.331 1.00 0.35 C ATOM 475 C CYS A 32 1.366 3.390 -6.133 1.00 0.32 C ATOM 476 O CYS A 32 1.369 4.462 -6.737 1.00 0.36 O ATOM 477 CB CYS A 32 2.822 3.884 -4.161 1.00 0.48 C ATOM 478 SG CYS A 32 4.343 3.502 -3.233 1.00 1.22 S ATOM 0 H CYS A 32 4.141 3.819 -6.412 1.00 0.37 H new ATOM 0 HA CYS A 32 2.382 1.935 -4.958 1.00 0.35 H new ATOM 0 HB2 CYS A 32 2.878 4.907 -4.533 1.00 0.48 H new ATOM 0 HB3 CYS A 32 1.969 3.837 -3.484 1.00 0.48 H new ATOM 483 N LYS A 33 0.338 2.560 -6.129 1.00 0.33 N ATOM 484 CA LYS A 33 -0.917 2.857 -6.802 1.00 0.38 C ATOM 485 C LYS A 33 -1.932 3.287 -5.753 1.00 0.30 C ATOM 486 O LYS A 33 -1.566 3.547 -4.612 1.00 0.37 O ATOM 487 CB LYS A 33 -1.412 1.615 -7.563 1.00 0.56 C ATOM 488 CG LYS A 33 -2.594 1.849 -8.505 1.00 0.77 C ATOM 489 CD LYS A 33 -2.268 2.870 -9.585 1.00 0.76 C ATOM 490 CE LYS A 33 -2.745 4.271 -9.221 1.00 1.31 C ATOM 491 NZ LYS A 33 -4.179 4.477 -9.568 1.00 2.22 N ATOM 0 H LYS A 33 0.349 1.656 -5.657 1.00 0.33 H new ATOM 0 HA LYS A 33 -0.778 3.660 -7.526 1.00 0.38 H new ATOM 0 HB2 LYS A 33 -0.582 1.211 -8.143 1.00 0.56 H new ATOM 0 HB3 LYS A 33 -1.694 0.853 -6.836 1.00 0.56 H new ATOM 0 HG2 LYS A 33 -2.878 0.906 -8.972 1.00 0.77 H new ATOM 0 HG3 LYS A 33 -3.454 2.192 -7.930 1.00 0.77 H new ATOM 0 HD2 LYS A 33 -1.191 2.887 -9.752 1.00 0.76 H new ATOM 0 HD3 LYS A 33 -2.731 2.563 -10.523 1.00 0.76 H new ATOM 0 HE2 LYS A 33 -2.602 4.437 -8.153 1.00 1.31 H new ATOM 0 HE3 LYS A 33 -2.136 5.009 -9.743 1.00 1.31 H new ATOM 0 HZ1 LYS A 33 -4.254 5.178 -10.333 1.00 2.22 H new ATOM 0 HZ2 LYS A 33 -4.593 3.576 -9.882 1.00 2.22 H new ATOM 0 HZ3 LYS A 33 -4.693 4.821 -8.732 1.00 2.22 H new ATOM 505 N THR A 34 -3.190 3.357 -6.130 1.00 0.43 N ATOM 506 CA THR A 34 -4.227 3.752 -5.195 1.00 0.36 C ATOM 507 C THR A 34 -5.371 2.763 -5.175 1.00 0.38 C ATOM 508 O THR A 34 -5.482 1.908 -6.055 1.00 0.44 O ATOM 509 CB THR A 34 -4.785 5.145 -5.495 1.00 0.36 C ATOM 510 OG1 THR A 34 -4.932 5.336 -6.909 1.00 0.42 O ATOM 511 CG2 THR A 34 -3.897 6.215 -4.909 1.00 0.36 C ATOM 0 H THR A 34 -3.521 3.147 -7.072 1.00 0.43 H new ATOM 0 HA THR A 34 -3.746 3.771 -4.217 1.00 0.36 H new ATOM 0 HB THR A 34 -5.768 5.224 -5.031 1.00 0.36 H new ATOM 0 HG1 THR A 34 -5.291 6.231 -7.083 1.00 0.42 H new ATOM 0 HG21 THR A 34 -4.313 7.197 -5.135 1.00 0.36 H new ATOM 0 HG22 THR A 34 -3.837 6.086 -3.828 1.00 0.36 H new ATOM 0 HG23 THR A 34 -2.899 6.136 -5.340 1.00 0.36 H new ATOM 519 N PHE A 35 -6.229 2.908 -4.176 1.00 0.37 N ATOM 520 CA PHE A 35 -7.349 2.010 -3.982 1.00 0.41 C ATOM 521 C PHE A 35 -8.285 2.601 -2.956 1.00 0.36 C ATOM 522 O PHE A 35 -7.921 3.492 -2.187 1.00 0.32 O ATOM 523 CB PHE A 35 -6.866 0.603 -3.569 1.00 0.47 C ATOM 524 CG PHE A 35 -6.357 0.460 -2.153 1.00 0.45 C ATOM 525 CD1 PHE A 35 -5.666 1.481 -1.514 1.00 0.36 C ATOM 526 CD2 PHE A 35 -6.569 -0.726 -1.467 1.00 0.60 C ATOM 527 CE1 PHE A 35 -5.207 1.319 -0.221 1.00 0.41 C ATOM 528 CE2 PHE A 35 -6.110 -0.891 -0.175 1.00 0.67 C ATOM 529 CZ PHE A 35 -5.429 0.133 0.449 1.00 0.57 C ATOM 0 H PHE A 35 -6.165 3.651 -3.480 1.00 0.37 H new ATOM 0 HA PHE A 35 -7.888 1.894 -4.922 1.00 0.41 H new ATOM 0 HB2 PHE A 35 -7.690 -0.097 -3.709 1.00 0.47 H new ATOM 0 HB3 PHE A 35 -6.071 0.300 -4.251 1.00 0.47 H new ATOM 0 HD1 PHE A 35 -5.486 2.411 -2.033 1.00 0.36 H new ATOM 0 HD2 PHE A 35 -7.101 -1.532 -1.950 1.00 0.60 H new ATOM 0 HE1 PHE A 35 -4.674 2.122 0.266 1.00 0.41 H new ATOM 0 HE2 PHE A 35 -6.284 -1.821 0.346 1.00 0.67 H new ATOM 0 HZ PHE A 35 -5.070 0.007 1.460 1.00 0.57 H new ATOM 539 N ARG A 36 -9.497 2.107 -2.970 1.00 0.43 N ATOM 540 CA ARG A 36 -10.551 2.606 -2.126 1.00 0.41 C ATOM 541 C ARG A 36 -10.313 2.202 -0.682 1.00 0.38 C ATOM 542 O ARG A 36 -11.017 2.651 0.220 1.00 0.40 O ATOM 543 CB ARG A 36 -11.839 1.992 -2.611 1.00 0.50 C ATOM 544 CG ARG A 36 -12.185 2.372 -4.038 1.00 0.60 C ATOM 545 CD ARG A 36 -12.290 3.873 -4.190 1.00 0.67 C ATOM 546 NE ARG A 36 -12.340 4.287 -5.585 1.00 0.83 N ATOM 547 CZ ARG A 36 -11.751 5.387 -6.049 1.00 1.12 C ATOM 548 NH1 ARG A 36 -11.093 6.189 -5.221 1.00 1.37 N ATOM 549 NH2 ARG A 36 -11.829 5.691 -7.336 1.00 1.28 N ATOM 0 H ARG A 36 -9.782 1.337 -3.576 1.00 0.43 H new ATOM 0 HA ARG A 36 -10.588 3.694 -2.172 1.00 0.41 H new ATOM 0 HB2 ARG A 36 -11.766 0.907 -2.539 1.00 0.50 H new ATOM 0 HB3 ARG A 36 -12.651 2.301 -1.953 1.00 0.50 H new ATOM 0 HG2 ARG A 36 -11.423 1.987 -4.715 1.00 0.60 H new ATOM 0 HG3 ARG A 36 -13.129 1.907 -4.323 1.00 0.60 H new ATOM 0 HD2 ARG A 36 -13.185 4.226 -3.677 1.00 0.67 H new ATOM 0 HD3 ARG A 36 -11.436 4.345 -3.704 1.00 0.67 H new ATOM 0 HE ARG A 36 -12.855 3.702 -6.243 1.00 0.83 H new ATOM 0 HH11 ARG A 36 -11.038 5.963 -4.228 1.00 1.37 H new ATOM 0 HH12 ARG A 36 -10.642 7.031 -5.578 1.00 1.37 H new ATOM 0 HH21 ARG A 36 -12.341 5.082 -7.974 1.00 1.28 H new ATOM 0 HH22 ARG A 36 -11.377 6.534 -7.689 1.00 1.28 H new ATOM 563 N TYR A 37 -9.334 1.318 -0.511 1.00 0.41 N ATOM 564 CA TYR A 37 -8.962 0.740 0.776 1.00 0.50 C ATOM 565 C TYR A 37 -9.943 -0.343 1.203 1.00 0.70 C ATOM 566 O TYR A 37 -9.553 -1.361 1.771 1.00 0.88 O ATOM 567 CB TYR A 37 -8.782 1.816 1.858 1.00 0.49 C ATOM 568 CG TYR A 37 -8.790 1.282 3.272 1.00 0.66 C ATOM 569 CD1 TYR A 37 -7.643 0.750 3.843 1.00 0.62 C ATOM 570 CD2 TYR A 37 -9.951 1.319 4.037 1.00 1.01 C ATOM 571 CE1 TYR A 37 -7.651 0.270 5.137 1.00 0.81 C ATOM 572 CE2 TYR A 37 -9.966 0.840 5.329 1.00 1.21 C ATOM 573 CZ TYR A 37 -8.817 0.317 5.874 1.00 1.10 C ATOM 574 OH TYR A 37 -8.826 -0.152 7.165 1.00 1.31 O ATOM 0 H TYR A 37 -8.763 0.975 -1.284 1.00 0.41 H new ATOM 0 HA TYR A 37 -7.991 0.262 0.649 1.00 0.50 H new ATOM 0 HB2 TYR A 37 -7.840 2.336 1.684 1.00 0.49 H new ATOM 0 HB3 TYR A 37 -9.578 2.554 1.756 1.00 0.49 H new ATOM 0 HD1 TYR A 37 -6.731 0.711 3.267 1.00 0.62 H new ATOM 0 HD2 TYR A 37 -10.855 1.730 3.612 1.00 1.01 H new ATOM 0 HE1 TYR A 37 -6.751 -0.140 5.570 1.00 0.81 H new ATOM 0 HE2 TYR A 37 -10.875 0.875 5.910 1.00 1.21 H new ATOM 0 HH TYR A 37 -8.226 -0.924 7.237 1.00 1.31 H new ATOM 584 N ARG A 38 -11.204 -0.129 0.899 1.00 0.77 N ATOM 585 CA ARG A 38 -12.229 -1.124 1.123 1.00 1.00 C ATOM 586 C ARG A 38 -12.185 -2.096 -0.047 1.00 2.00 C ATOM 587 O ARG A 38 -13.065 -2.113 -0.905 1.00 2.42 O ATOM 588 CB ARG A 38 -13.599 -0.451 1.259 1.00 1.51 C ATOM 589 CG ARG A 38 -14.670 -1.300 1.945 1.00 2.19 C ATOM 590 CD ARG A 38 -15.310 -2.314 1.009 1.00 3.08 C ATOM 591 NE ARG A 38 -15.800 -1.688 -0.219 1.00 3.58 N ATOM 592 CZ ARG A 38 -16.791 -2.173 -0.959 1.00 4.27 C ATOM 593 NH1 ARG A 38 -17.502 -3.210 -0.535 1.00 4.56 N ATOM 594 NH2 ARG A 38 -17.088 -1.598 -2.117 1.00 4.98 N ATOM 0 H ARG A 38 -11.548 0.740 0.490 1.00 0.77 H new ATOM 0 HA ARG A 38 -12.055 -1.667 2.052 1.00 1.00 H new ATOM 0 HB2 ARG A 38 -13.478 0.476 1.819 1.00 1.51 H new ATOM 0 HB3 ARG A 38 -13.954 -0.179 0.265 1.00 1.51 H new ATOM 0 HG2 ARG A 38 -14.225 -1.824 2.791 1.00 2.19 H new ATOM 0 HG3 ARG A 38 -15.443 -0.645 2.347 1.00 2.19 H new ATOM 0 HD2 ARG A 38 -14.583 -3.086 0.758 1.00 3.08 H new ATOM 0 HD3 ARG A 38 -16.136 -2.808 1.519 1.00 3.08 H new ATOM 0 HE ARG A 38 -15.352 -0.825 -0.527 1.00 3.58 H new ATOM 0 HH11 ARG A 38 -17.289 -3.641 0.365 1.00 4.56 H new ATOM 0 HH12 ARG A 38 -18.261 -3.577 -1.109 1.00 4.56 H new ATOM 0 HH21 ARG A 38 -16.556 -0.788 -2.435 1.00 4.98 H new ATOM 0 HH22 ARG A 38 -17.848 -1.966 -2.689 1.00 4.98 H new ATOM 608 N GLY A 39 -11.091 -2.832 -0.111 1.00 2.76 N ATOM 609 CA GLY A 39 -10.879 -3.792 -1.178 1.00 4.10 C ATOM 610 C GLY A 39 -11.952 -4.860 -1.230 1.00 4.55 C ATOM 611 O GLY A 39 -12.835 -4.818 -2.086 1.00 5.07 O ATOM 0 H GLY A 39 -10.331 -2.783 0.568 1.00 2.76 H new ATOM 0 HA2 GLY A 39 -10.850 -3.266 -2.133 1.00 4.10 H new ATOM 0 HA3 GLY A 39 -9.907 -4.267 -1.045 1.00 4.10 H new ATOM 615 N SER A 40 -11.885 -5.806 -0.305 1.00 4.61 N ATOM 616 CA SER A 40 -12.802 -6.933 -0.284 1.00 5.12 C ATOM 617 C SER A 40 -12.528 -7.797 0.926 1.00 4.53 C ATOM 618 O SER A 40 -13.266 -7.769 1.913 1.00 4.80 O ATOM 619 CB SER A 40 -12.654 -7.754 -1.569 1.00 6.17 C ATOM 620 OG SER A 40 -13.693 -8.713 -1.711 1.00 6.84 O ATOM 0 H SER A 40 -11.197 -5.813 0.448 1.00 4.61 H new ATOM 0 HA SER A 40 -13.824 -6.560 -0.225 1.00 5.12 H new ATOM 0 HB2 SER A 40 -12.658 -7.085 -2.429 1.00 6.17 H new ATOM 0 HB3 SER A 40 -11.690 -8.262 -1.565 1.00 6.17 H new ATOM 0 HG SER A 40 -13.564 -9.215 -2.543 1.00 6.84 H new ATOM 626 N GLY A 41 -11.455 -8.543 0.842 1.00 3.96 N ATOM 627 CA GLY A 41 -11.057 -9.396 1.925 1.00 3.59 C ATOM 628 C GLY A 41 -9.593 -9.758 1.828 1.00 3.07 C ATOM 629 O GLY A 41 -9.102 -10.088 0.748 1.00 3.44 O ATOM 0 H GLY A 41 -10.841 -8.574 0.028 1.00 3.96 H new ATOM 0 HA2 GLY A 41 -11.248 -8.896 2.874 1.00 3.59 H new ATOM 0 HA3 GLY A 41 -11.660 -10.304 1.916 1.00 3.59 H new ATOM 633 N GLY A 42 -8.892 -9.679 2.942 1.00 2.79 N ATOM 634 CA GLY A 42 -7.477 -9.970 2.945 1.00 2.71 C ATOM 635 C GLY A 42 -6.770 -9.299 4.097 1.00 2.08 C ATOM 636 O GLY A 42 -7.331 -9.183 5.189 1.00 2.24 O ATOM 0 H GLY A 42 -9.278 -9.417 3.849 1.00 2.79 H new ATOM 0 HA2 GLY A 42 -7.328 -11.048 3.005 1.00 2.71 H new ATOM 0 HA3 GLY A 42 -7.036 -9.639 2.005 1.00 2.71 H new ATOM 640 N ASN A 43 -5.548 -8.845 3.856 1.00 1.76 N ATOM 641 CA ASN A 43 -4.750 -8.199 4.890 1.00 1.73 C ATOM 642 C ASN A 43 -3.567 -7.483 4.251 1.00 1.55 C ATOM 643 O ASN A 43 -3.243 -7.746 3.095 1.00 2.22 O ATOM 644 CB ASN A 43 -4.267 -9.239 5.905 1.00 2.77 C ATOM 645 CG ASN A 43 -3.585 -8.621 7.111 1.00 3.55 C ATOM 646 OD1 ASN A 43 -2.363 -8.477 7.141 1.00 3.98 O ATOM 647 ND2 ASN A 43 -4.366 -8.236 8.107 1.00 4.26 N ATOM 0 H ASN A 43 -5.086 -8.912 2.949 1.00 1.76 H new ATOM 0 HA ASN A 43 -5.362 -7.465 5.414 1.00 1.73 H new ATOM 0 HB2 ASN A 43 -5.117 -9.833 6.240 1.00 2.77 H new ATOM 0 HB3 ASN A 43 -3.575 -9.923 5.414 1.00 2.77 H new ATOM 0 HD21 ASN A 43 -3.959 -7.803 8.936 1.00 4.26 H new ATOM 0 HD22 ASN A 43 -5.375 -8.372 8.046 1.00 4.26 H new ATOM 654 N GLY A 44 -2.940 -6.575 4.988 1.00 1.34 N ATOM 655 CA GLY A 44 -1.820 -5.827 4.455 1.00 1.54 C ATOM 656 C GLY A 44 -1.586 -4.544 5.219 1.00 1.22 C ATOM 657 O GLY A 44 -1.524 -4.554 6.450 1.00 1.94 O ATOM 0 H GLY A 44 -3.189 -6.343 5.950 1.00 1.34 H new ATOM 0 HA2 GLY A 44 -0.921 -6.442 4.494 1.00 1.54 H new ATOM 0 HA3 GLY A 44 -2.003 -5.597 3.406 1.00 1.54 H new ATOM 661 N ASN A 45 -1.483 -3.435 4.500 1.00 0.77 N ATOM 662 CA ASN A 45 -1.215 -2.143 5.119 1.00 0.80 C ATOM 663 C ASN A 45 -1.778 -1.013 4.262 1.00 0.86 C ATOM 664 O ASN A 45 -1.760 -1.087 3.037 1.00 1.81 O ATOM 665 CB ASN A 45 0.295 -1.945 5.307 1.00 1.26 C ATOM 666 CG ASN A 45 0.627 -0.661 6.046 1.00 1.73 C ATOM 667 OD1 ASN A 45 -0.112 -0.228 6.929 1.00 2.35 O ATOM 668 ND2 ASN A 45 1.745 -0.042 5.691 1.00 2.14 N ATOM 0 H ASN A 45 -1.581 -3.403 3.485 1.00 0.77 H new ATOM 0 HA ASN A 45 -1.702 -2.124 6.094 1.00 0.80 H new ATOM 0 HB2 ASN A 45 0.703 -2.793 5.857 1.00 1.26 H new ATOM 0 HB3 ASN A 45 0.781 -1.935 4.331 1.00 1.26 H new ATOM 0 HD21 ASN A 45 2.018 0.824 6.155 1.00 2.14 H new ATOM 0 HD22 ASN A 45 2.332 -0.432 4.954 1.00 2.14 H new ATOM 675 N ARG A 46 -2.281 0.027 4.913 1.00 0.61 N ATOM 676 CA ARG A 46 -2.795 1.194 4.207 1.00 0.45 C ATOM 677 C ARG A 46 -1.710 2.254 4.073 1.00 0.38 C ATOM 678 O ARG A 46 -1.062 2.616 5.054 1.00 0.47 O ATOM 679 CB ARG A 46 -3.999 1.800 4.943 1.00 0.45 C ATOM 680 CG ARG A 46 -4.363 3.188 4.437 1.00 0.45 C ATOM 681 CD ARG A 46 -5.118 4.012 5.474 1.00 0.67 C ATOM 682 NE ARG A 46 -6.383 3.406 5.893 1.00 1.26 N ATOM 683 CZ ARG A 46 -7.480 4.114 6.192 1.00 1.65 C ATOM 684 NH1 ARG A 46 -7.480 5.436 6.052 1.00 1.74 N ATOM 685 NH2 ARG A 46 -8.575 3.505 6.628 1.00 2.59 N ATOM 0 H ARG A 46 -2.344 0.087 5.929 1.00 0.61 H new ATOM 0 HA ARG A 46 -3.113 0.866 3.217 1.00 0.45 H new ATOM 0 HB2 ARG A 46 -4.859 1.140 4.829 1.00 0.45 H new ATOM 0 HB3 ARG A 46 -3.778 1.853 6.009 1.00 0.45 H new ATOM 0 HG2 ARG A 46 -3.453 3.716 4.151 1.00 0.45 H new ATOM 0 HG3 ARG A 46 -4.973 3.095 3.539 1.00 0.45 H new ATOM 0 HD2 ARG A 46 -4.483 4.150 6.349 1.00 0.67 H new ATOM 0 HD3 ARG A 46 -5.317 5.003 5.065 1.00 0.67 H new ATOM 0 HE ARG A 46 -6.432 2.389 5.961 1.00 1.26 H new ATOM 0 HH11 ARG A 46 -6.643 5.913 5.716 1.00 1.74 H new ATOM 0 HH12 ARG A 46 -8.317 5.973 6.280 1.00 1.74 H new ATOM 0 HH21 ARG A 46 -8.585 2.491 6.738 1.00 2.59 H new ATOM 0 HH22 ARG A 46 -9.407 4.051 6.854 1.00 2.59 H new ATOM 699 N PHE A 47 -1.527 2.758 2.865 1.00 0.30 N ATOM 700 CA PHE A 47 -0.611 3.860 2.639 1.00 0.26 C ATOM 701 C PHE A 47 -1.410 5.131 2.442 1.00 0.26 C ATOM 702 O PHE A 47 -2.314 5.190 1.612 1.00 0.40 O ATOM 703 CB PHE A 47 0.291 3.594 1.436 1.00 0.28 C ATOM 704 CG PHE A 47 1.239 2.457 1.661 1.00 0.39 C ATOM 705 CD1 PHE A 47 2.232 2.561 2.616 1.00 0.45 C ATOM 706 CD2 PHE A 47 1.135 1.284 0.931 1.00 0.52 C ATOM 707 CE1 PHE A 47 3.108 1.522 2.841 1.00 0.59 C ATOM 708 CE2 PHE A 47 2.010 0.238 1.151 1.00 0.65 C ATOM 709 CZ PHE A 47 2.999 0.356 2.107 1.00 0.68 C ATOM 0 H PHE A 47 -2.001 2.421 2.027 1.00 0.30 H new ATOM 0 HA PHE A 47 0.037 3.968 3.509 1.00 0.26 H new ATOM 0 HB2 PHE A 47 -0.327 3.378 0.565 1.00 0.28 H new ATOM 0 HB3 PHE A 47 0.860 4.495 1.208 1.00 0.28 H new ATOM 0 HD1 PHE A 47 2.323 3.469 3.194 1.00 0.45 H new ATOM 0 HD2 PHE A 47 0.362 1.187 0.183 1.00 0.52 H new ATOM 0 HE1 PHE A 47 3.880 1.618 3.591 1.00 0.59 H new ATOM 0 HE2 PHE A 47 1.920 -0.672 0.576 1.00 0.65 H new ATOM 0 HZ PHE A 47 3.685 -0.460 2.281 1.00 0.68 H new ATOM 719 N LYS A 48 -1.093 6.133 3.231 1.00 0.30 N ATOM 720 CA LYS A 48 -1.867 7.365 3.261 1.00 0.34 C ATOM 721 C LYS A 48 -1.523 8.227 2.061 1.00 0.35 C ATOM 722 O LYS A 48 -2.389 8.876 1.476 1.00 0.41 O ATOM 723 CB LYS A 48 -1.580 8.135 4.560 1.00 0.47 C ATOM 724 CG LYS A 48 -2.158 7.515 5.840 1.00 0.85 C ATOM 725 CD LYS A 48 -1.875 6.021 5.948 1.00 0.84 C ATOM 726 CE LYS A 48 -1.838 5.536 7.386 1.00 1.33 C ATOM 727 NZ LYS A 48 -0.557 5.884 8.057 1.00 2.50 N ATOM 0 H LYS A 48 -0.297 6.123 3.869 1.00 0.30 H new ATOM 0 HA LYS A 48 -2.927 7.115 3.223 1.00 0.34 H new ATOM 0 HB2 LYS A 48 -0.500 8.225 4.677 1.00 0.47 H new ATOM 0 HB3 LYS A 48 -1.975 9.146 4.457 1.00 0.47 H new ATOM 0 HG2 LYS A 48 -1.738 8.024 6.707 1.00 0.85 H new ATOM 0 HG3 LYS A 48 -3.235 7.680 5.864 1.00 0.85 H new ATOM 0 HD2 LYS A 48 -2.641 5.470 5.402 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -0.921 5.800 5.469 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -2.668 5.976 7.939 1.00 1.33 H new ATOM 0 HE3 LYS A 48 -1.977 4.455 7.408 1.00 1.33 H new ATOM 0 HZ1 LYS A 48 -0.572 5.535 9.037 1.00 2.50 H new ATOM 0 HZ2 LYS A 48 0.234 5.444 7.545 1.00 2.50 H new ATOM 0 HZ3 LYS A 48 -0.436 6.917 8.059 1.00 2.50 H new ATOM 741 N THR A 49 -0.247 8.234 1.719 1.00 0.36 N ATOM 742 CA THR A 49 0.242 8.924 0.539 1.00 0.42 C ATOM 743 C THR A 49 1.243 8.032 -0.188 1.00 0.37 C ATOM 744 O THR A 49 1.821 7.124 0.416 1.00 0.36 O ATOM 745 CB THR A 49 0.919 10.253 0.914 1.00 0.53 C ATOM 746 OG1 THR A 49 1.932 10.017 1.899 1.00 0.52 O ATOM 747 CG2 THR A 49 -0.092 11.256 1.449 1.00 0.67 C ATOM 0 H THR A 49 0.481 7.760 2.253 1.00 0.36 H new ATOM 0 HA THR A 49 -0.607 9.143 -0.109 1.00 0.42 H new ATOM 0 HB THR A 49 1.369 10.671 0.014 1.00 0.53 H new ATOM 0 HG1 THR A 49 2.363 10.865 2.135 1.00 0.52 H new ATOM 0 HG21 THR A 49 0.418 12.185 1.705 1.00 0.67 H new ATOM 0 HG22 THR A 49 -0.846 11.454 0.687 1.00 0.67 H new ATOM 0 HG23 THR A 49 -0.573 10.849 2.338 1.00 0.67 H new ATOM 755 N LEU A 50 1.448 8.278 -1.476 1.00 0.36 N ATOM 756 CA LEU A 50 2.401 7.487 -2.239 1.00 0.32 C ATOM 757 C LEU A 50 3.798 7.962 -1.921 1.00 0.27 C ATOM 758 O LEU A 50 4.742 7.201 -1.981 1.00 0.24 O ATOM 759 CB LEU A 50 2.045 7.503 -3.753 1.00 0.37 C ATOM 760 CG LEU A 50 3.095 7.940 -4.810 1.00 0.47 C ATOM 761 CD1 LEU A 50 3.544 9.381 -4.610 1.00 0.55 C ATOM 762 CD2 LEU A 50 4.286 6.982 -4.881 1.00 0.49 C ATOM 0 H LEU A 50 0.974 9.009 -2.007 1.00 0.36 H new ATOM 0 HA LEU A 50 2.351 6.437 -1.951 1.00 0.32 H new ATOM 0 HB2 LEU A 50 1.724 6.496 -4.018 1.00 0.37 H new ATOM 0 HB3 LEU A 50 1.180 8.155 -3.872 1.00 0.37 H new ATOM 0 HG LEU A 50 2.594 7.891 -5.777 1.00 0.47 H new ATOM 0 HD11 LEU A 50 4.278 9.642 -5.372 1.00 0.55 H new ATOM 0 HD12 LEU A 50 2.683 10.045 -4.692 1.00 0.55 H new ATOM 0 HD13 LEU A 50 3.992 9.489 -3.622 1.00 0.55 H new ATOM 0 HD21 LEU A 50 4.991 7.333 -5.635 1.00 0.49 H new ATOM 0 HD22 LEU A 50 4.781 6.945 -3.911 1.00 0.49 H new ATOM 0 HD23 LEU A 50 3.936 5.985 -5.148 1.00 0.49 H new ATOM 774 N GLU A 51 3.908 9.214 -1.526 1.00 0.29 N ATOM 775 CA GLU A 51 5.197 9.768 -1.129 1.00 0.27 C ATOM 776 C GLU A 51 5.709 9.073 0.129 1.00 0.24 C ATOM 777 O GLU A 51 6.911 8.903 0.315 1.00 0.25 O ATOM 778 CB GLU A 51 5.098 11.276 -0.892 1.00 0.33 C ATOM 779 CG GLU A 51 4.109 11.650 0.198 1.00 0.44 C ATOM 780 CD GLU A 51 4.232 13.090 0.632 1.00 0.61 C ATOM 781 OE1 GLU A 51 5.248 13.434 1.273 1.00 0.76 O ATOM 782 OE2 GLU A 51 3.308 13.882 0.359 1.00 0.87 O ATOM 0 H GLU A 51 3.128 9.869 -1.470 1.00 0.29 H new ATOM 0 HA GLU A 51 5.902 9.595 -1.942 1.00 0.27 H new ATOM 0 HB2 GLU A 51 6.083 11.660 -0.627 1.00 0.33 H new ATOM 0 HB3 GLU A 51 4.805 11.764 -1.822 1.00 0.33 H new ATOM 0 HG2 GLU A 51 3.096 11.469 -0.160 1.00 0.44 H new ATOM 0 HG3 GLU A 51 4.263 11.001 1.060 1.00 0.44 H new ATOM 789 N ASP A 52 4.777 8.680 0.987 1.00 0.27 N ATOM 790 CA ASP A 52 5.089 7.910 2.188 1.00 0.29 C ATOM 791 C ASP A 52 5.435 6.489 1.794 1.00 0.27 C ATOM 792 O ASP A 52 6.474 5.940 2.179 1.00 0.29 O ATOM 793 CB ASP A 52 3.875 7.897 3.121 1.00 0.34 C ATOM 794 CG ASP A 52 4.146 7.217 4.447 1.00 0.44 C ATOM 795 OD1 ASP A 52 4.851 7.808 5.289 1.00 0.51 O ATOM 796 OD2 ASP A 52 3.668 6.079 4.646 1.00 0.63 O ATOM 0 H ASP A 52 3.784 8.885 0.872 1.00 0.27 H new ATOM 0 HA ASP A 52 5.935 8.366 2.702 1.00 0.29 H new ATOM 0 HB2 ASP A 52 3.556 8.923 3.305 1.00 0.34 H new ATOM 0 HB3 ASP A 52 3.048 7.391 2.623 1.00 0.34 H new ATOM 801 N CYS A 53 4.542 5.918 1.008 1.00 0.25 N ATOM 802 CA CYS A 53 4.699 4.577 0.471 1.00 0.25 C ATOM 803 C CYS A 53 6.022 4.425 -0.286 1.00 0.25 C ATOM 804 O CYS A 53 6.763 3.463 -0.074 1.00 0.31 O ATOM 805 CB CYS A 53 3.513 4.278 -0.449 1.00 0.24 C ATOM 806 SG CYS A 53 3.688 2.777 -1.456 1.00 0.29 S ATOM 0 H CYS A 53 3.677 6.376 0.720 1.00 0.25 H new ATOM 0 HA CYS A 53 4.721 3.864 1.295 1.00 0.25 H new ATOM 0 HB2 CYS A 53 2.613 4.187 0.160 1.00 0.24 H new ATOM 0 HB3 CYS A 53 3.364 5.129 -1.114 1.00 0.24 H new ATOM 811 N GLU A 54 6.329 5.385 -1.155 1.00 0.22 N ATOM 812 CA GLU A 54 7.538 5.321 -1.960 1.00 0.26 C ATOM 813 C GLU A 54 8.752 5.631 -1.123 1.00 0.28 C ATOM 814 O GLU A 54 9.837 5.136 -1.400 1.00 0.32 O ATOM 815 CB GLU A 54 7.489 6.294 -3.143 1.00 0.27 C ATOM 816 CG GLU A 54 7.710 7.752 -2.773 1.00 0.25 C ATOM 817 CD GLU A 54 7.885 8.636 -3.991 1.00 0.32 C ATOM 818 OE1 GLU A 54 6.871 9.156 -4.503 1.00 0.44 O ATOM 819 OE2 GLU A 54 9.031 8.816 -4.448 1.00 0.52 O ATOM 0 H GLU A 54 5.756 6.213 -1.317 1.00 0.22 H new ATOM 0 HA GLU A 54 7.604 4.304 -2.348 1.00 0.26 H new ATOM 0 HB2 GLU A 54 8.245 5.999 -3.871 1.00 0.27 H new ATOM 0 HB3 GLU A 54 6.520 6.200 -3.634 1.00 0.27 H new ATOM 0 HG2 GLU A 54 6.862 8.108 -2.188 1.00 0.25 H new ATOM 0 HG3 GLU A 54 8.592 7.833 -2.138 1.00 0.25 H new ATOM 826 N ALA A 55 8.568 6.456 -0.107 1.00 0.29 N ATOM 827 CA ALA A 55 9.668 6.827 0.744 1.00 0.33 C ATOM 828 C ALA A 55 10.324 5.574 1.281 1.00 0.36 C ATOM 829 O ALA A 55 11.429 5.219 0.883 1.00 0.42 O ATOM 830 CB ALA A 55 9.203 7.728 1.881 1.00 0.35 C ATOM 0 H ALA A 55 7.672 6.875 0.142 1.00 0.29 H new ATOM 0 HA ALA A 55 10.395 7.392 0.161 1.00 0.33 H new ATOM 0 HB1 ALA A 55 10.055 7.992 2.507 1.00 0.35 H new ATOM 0 HB2 ALA A 55 8.760 8.635 1.469 1.00 0.35 H new ATOM 0 HB3 ALA A 55 8.460 7.202 2.481 1.00 0.35 H new ATOM 836 N THR A 56 9.598 4.862 2.113 1.00 0.34 N ATOM 837 CA THR A 56 10.133 3.680 2.757 1.00 0.37 C ATOM 838 C THR A 56 10.482 2.587 1.740 1.00 0.34 C ATOM 839 O THR A 56 11.605 2.071 1.723 1.00 0.41 O ATOM 840 CB THR A 56 9.154 3.142 3.836 1.00 0.38 C ATOM 841 OG1 THR A 56 9.683 1.965 4.456 1.00 0.41 O ATOM 842 CG2 THR A 56 7.780 2.838 3.252 1.00 0.36 C ATOM 0 H THR A 56 8.633 5.080 2.361 1.00 0.34 H new ATOM 0 HA THR A 56 11.059 3.972 3.253 1.00 0.37 H new ATOM 0 HB THR A 56 9.040 3.926 4.585 1.00 0.38 H new ATOM 0 HG1 THR A 56 9.155 1.186 4.182 1.00 0.41 H new ATOM 0 HG21 THR A 56 7.125 2.464 4.039 1.00 0.36 H new ATOM 0 HG22 THR A 56 7.355 3.748 2.828 1.00 0.36 H new ATOM 0 HG23 THR A 56 7.875 2.084 2.471 1.00 0.36 H new ATOM 850 N CYS A 57 9.560 2.293 0.843 1.00 0.30 N ATOM 851 CA CYS A 57 9.677 1.099 0.024 1.00 0.33 C ATOM 852 C CYS A 57 10.507 1.355 -1.230 1.00 0.43 C ATOM 853 O CYS A 57 11.388 0.565 -1.566 1.00 0.61 O ATOM 854 CB CYS A 57 8.289 0.579 -0.346 1.00 0.34 C ATOM 855 SG CYS A 57 8.285 -1.099 -1.057 1.00 0.56 S ATOM 0 H CYS A 57 8.729 2.857 0.663 1.00 0.30 H new ATOM 0 HA CYS A 57 10.197 0.340 0.609 1.00 0.33 H new ATOM 0 HB2 CYS A 57 7.661 0.585 0.545 1.00 0.34 H new ATOM 0 HB3 CYS A 57 7.835 1.265 -1.061 1.00 0.34 H new ATOM 860 N VAL A 58 10.252 2.470 -1.907 1.00 0.37 N ATOM 861 CA VAL A 58 10.930 2.757 -3.165 1.00 0.46 C ATOM 862 C VAL A 58 12.409 3.096 -2.942 1.00 0.54 C ATOM 863 O VAL A 58 13.248 2.756 -3.778 1.00 0.62 O ATOM 864 CB VAL A 58 10.219 3.881 -3.974 1.00 0.46 C ATOM 865 CG1 VAL A 58 11.135 4.467 -5.043 1.00 0.58 C ATOM 866 CG2 VAL A 58 8.948 3.338 -4.619 1.00 0.47 C ATOM 0 H VAL A 58 9.587 3.184 -1.609 1.00 0.37 H new ATOM 0 HA VAL A 58 10.878 1.846 -3.762 1.00 0.46 H new ATOM 0 HB VAL A 58 9.961 4.680 -3.278 1.00 0.46 H new ATOM 0 HG11 VAL A 58 10.605 5.248 -5.588 1.00 0.58 H new ATOM 0 HG12 VAL A 58 12.021 4.891 -4.570 1.00 0.58 H new ATOM 0 HG13 VAL A 58 11.435 3.681 -5.736 1.00 0.58 H new ATOM 0 HG21 VAL A 58 8.458 4.132 -5.183 1.00 0.47 H new ATOM 0 HG22 VAL A 58 9.203 2.519 -5.292 1.00 0.47 H new ATOM 0 HG23 VAL A 58 8.274 2.974 -3.844 1.00 0.47 H new ATOM 876 N THR A 59 12.750 3.739 -1.820 1.00 0.56 N ATOM 877 CA THR A 59 14.158 4.025 -1.556 1.00 0.70 C ATOM 878 C THR A 59 14.907 2.757 -1.174 1.00 0.78 C ATOM 879 O THR A 59 15.987 2.472 -1.698 1.00 0.95 O ATOM 880 CB THR A 59 14.369 5.075 -0.459 1.00 0.91 C ATOM 881 OG1 THR A 59 13.854 4.614 0.795 1.00 1.11 O ATOM 882 CG2 THR A 59 13.718 6.392 -0.841 1.00 0.99 C ATOM 0 H THR A 59 12.096 4.060 -1.106 1.00 0.56 H new ATOM 0 HA THR A 59 14.553 4.433 -2.486 1.00 0.70 H new ATOM 0 HB THR A 59 15.442 5.236 -0.353 1.00 0.91 H new ATOM 0 HG1 THR A 59 12.987 5.037 0.968 1.00 1.11 H new ATOM 0 HG21 THR A 59 13.881 7.122 -0.048 1.00 0.99 H new ATOM 0 HG22 THR A 59 14.158 6.760 -1.768 1.00 0.99 H new ATOM 0 HG23 THR A 59 12.648 6.241 -0.982 1.00 0.99 H new ATOM 890 N ALA A 60 14.321 2.009 -0.254 1.00 0.74 N ATOM 891 CA ALA A 60 14.896 0.759 0.209 1.00 0.91 C ATOM 892 C ALA A 60 15.066 -0.254 -0.913 1.00 0.96 C ATOM 893 O ALA A 60 16.089 -0.932 -0.988 1.00 1.14 O ATOM 894 CB ALA A 60 14.027 0.178 1.296 1.00 1.09 C ATOM 0 H ALA A 60 13.436 2.251 0.191 1.00 0.74 H new ATOM 0 HA ALA A 60 15.891 0.979 0.597 1.00 0.91 H new ATOM 0 HB1 ALA A 60 14.458 -0.761 1.644 1.00 1.09 H new ATOM 0 HB2 ALA A 60 13.967 0.880 2.128 1.00 1.09 H new ATOM 0 HB3 ALA A 60 13.027 -0.006 0.903 1.00 1.09 H new ATOM 900 N GLU A 61 14.054 -0.343 -1.767 1.00 0.97 N ATOM 901 CA GLU A 61 14.026 -1.284 -2.883 1.00 1.21 C ATOM 902 C GLU A 61 13.988 -2.730 -2.389 1.00 1.48 C ATOM 903 O GLU A 61 12.881 -3.303 -2.319 1.00 2.04 O ATOM 904 CB GLU A 61 15.218 -1.069 -3.813 1.00 1.34 C ATOM 905 CG GLU A 61 15.237 0.299 -4.468 1.00 1.55 C ATOM 906 CD GLU A 61 16.204 0.380 -5.629 1.00 2.21 C ATOM 907 OE1 GLU A 61 17.431 0.407 -5.393 1.00 2.69 O ATOM 908 OE2 GLU A 61 15.738 0.413 -6.786 1.00 2.51 O ATOM 909 OXT GLU A 61 15.058 -3.293 -2.073 1.00 1.82 O ATOM 0 H GLU A 61 13.220 0.241 -1.705 1.00 0.97 H new ATOM 0 HA GLU A 61 13.113 -1.095 -3.447 1.00 1.21 H new ATOM 0 HB2 GLU A 61 16.139 -1.204 -3.247 1.00 1.34 H new ATOM 0 HB3 GLU A 61 15.206 -1.834 -4.589 1.00 1.34 H new ATOM 0 HG2 GLU A 61 14.234 0.543 -4.819 1.00 1.55 H new ATOM 0 HG3 GLU A 61 15.506 1.049 -3.724 1.00 1.55 H new TER 916 GLU A 61