USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 606 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 6 TYR OH : rot 148:sc= 0.904 USER MOD Set 1.2: A 66 TYR OH : rot -16:sc= 1.94 USER MOD Single : A 3 LYS NZ :NH3+ -150:sc= 1.55 (180deg=-2.46!) USER MOD Single : A 4 GLN : amide:sc= 0.0769 X(o=0.077,f=-0.17) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.125) USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl -172:sc= 0 (180deg=-0.0735) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -1.28 K(o=-1.3,f=-2.8) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 179:sc= 1.26 (180deg=1.2) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0.229 USER MOD Single : A 58 THR OG1 : rot -94:sc= 1.24 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.0662 K(o=-0.066,f=-1.4!) USER MOD Single : A 62 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.08) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HD1:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 76 GLN :FLIP amide:sc= 0.00287 F(o=-2.2!,f=0.0029) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 -2.405 15.666 8.650 1.00 10.55 N ATOM 2 CA ALA A 2 -1.042 15.419 8.172 1.00 9.35 C ATOM 3 C ALA A 2 -1.115 14.634 6.873 1.00 8.45 C ATOM 4 O ALA A 2 -1.901 13.694 6.773 1.00 8.83 O ATOM 5 CB ALA A 2 -0.224 14.644 9.208 1.00 9.20 C ATOM 0 HA ALA A 2 -0.545 16.375 8.006 1.00 9.35 H new ATOM 0 HB1 ALA A 2 0.783 14.476 8.825 1.00 9.20 H new ATOM 0 HB2 ALA A 2 -0.169 15.219 10.132 1.00 9.20 H new ATOM 0 HB3 ALA A 2 -0.702 13.685 9.405 1.00 9.20 H new ATOM 13 N LYS A 3 -0.300 15.005 5.889 1.00 7.71 N ATOM 14 CA LYS A 3 -0.014 14.138 4.760 1.00 6.86 C ATOM 15 C LYS A 3 1.010 13.099 5.214 1.00 5.45 C ATOM 16 O LYS A 3 1.768 13.353 6.154 1.00 5.35 O ATOM 17 CB LYS A 3 0.508 14.950 3.569 1.00 7.20 C ATOM 18 CG LYS A 3 1.605 15.961 3.945 1.00 7.53 C ATOM 19 CD LYS A 3 2.501 16.363 2.765 1.00 8.09 C ATOM 20 CE LYS A 3 1.946 17.476 1.868 1.00 9.31 C ATOM 21 NZ LYS A 3 0.574 17.213 1.405 1.00 10.13 N ATOM 0 H LYS A 3 0.175 15.907 5.855 1.00 7.71 H new ATOM 0 HA LYS A 3 -0.924 13.639 4.427 1.00 6.86 H new ATOM 0 HB2 LYS A 3 0.899 14.265 2.817 1.00 7.20 H new ATOM 0 HB3 LYS A 3 -0.325 15.484 3.111 1.00 7.20 H new ATOM 0 HG2 LYS A 3 1.137 16.855 4.357 1.00 7.53 H new ATOM 0 HG3 LYS A 3 2.226 15.535 4.733 1.00 7.53 H new ATOM 0 HD2 LYS A 3 3.467 16.683 3.156 1.00 8.09 H new ATOM 0 HD3 LYS A 3 2.682 15.481 2.151 1.00 8.09 H new ATOM 0 HE2 LYS A 3 1.964 18.419 2.415 1.00 9.31 H new ATOM 0 HE3 LYS A 3 2.598 17.597 1.003 1.00 9.31 H new ATOM 0 HZ1 LYS A 3 0.431 17.655 0.475 1.00 10.13 H new ATOM 0 HZ2 LYS A 3 0.425 16.187 1.327 1.00 10.13 H new ATOM 0 HZ3 LYS A 3 -0.104 17.611 2.086 1.00 10.13 H new ATOM 35 N GLN A 4 1.050 11.949 4.549 1.00 5.08 N ATOM 36 CA GLN A 4 1.940 10.850 4.873 1.00 4.41 C ATOM 37 C GLN A 4 2.260 10.114 3.574 1.00 3.11 C ATOM 38 O GLN A 4 1.356 9.905 2.773 1.00 3.80 O ATOM 39 CB GLN A 4 1.219 9.964 5.903 1.00 6.11 C ATOM 40 CG GLN A 4 2.014 8.750 6.396 1.00 6.94 C ATOM 41 CD GLN A 4 3.452 9.100 6.764 1.00 7.74 C ATOM 42 OE1 GLN A 4 3.703 9.758 7.770 1.00 8.75 O ATOM 43 NE2 GLN A 4 4.406 8.696 5.931 1.00 7.96 N ATOM 0 H GLN A 4 0.447 11.755 3.750 1.00 5.08 H new ATOM 0 HA GLN A 4 2.884 11.175 5.310 1.00 4.41 H new ATOM 0 HB2 GLN A 4 0.955 10.578 6.764 1.00 6.11 H new ATOM 0 HB3 GLN A 4 0.285 9.612 5.464 1.00 6.11 H new ATOM 0 HG2 GLN A 4 1.514 8.322 7.265 1.00 6.94 H new ATOM 0 HG3 GLN A 4 2.018 7.984 5.621 1.00 6.94 H new ATOM 0 HE21 GLN A 4 4.163 8.151 5.104 1.00 7.96 H new ATOM 0 HE22 GLN A 4 5.380 8.931 6.119 1.00 7.96 H new ATOM 52 N ASP A 5 3.527 9.763 3.353 1.00 2.21 N ATOM 53 CA ASP A 5 3.946 8.912 2.244 1.00 1.66 C ATOM 54 C ASP A 5 3.584 7.456 2.560 1.00 1.72 C ATOM 55 O ASP A 5 3.303 7.141 3.723 1.00 3.10 O ATOM 56 CB ASP A 5 5.455 9.076 2.019 1.00 2.91 C ATOM 57 CG ASP A 5 5.815 8.897 0.558 1.00 4.03 C ATOM 58 OD1 ASP A 5 5.328 7.923 -0.044 1.00 4.27 O ATOM 59 OD2 ASP A 5 6.587 9.757 0.067 1.00 5.29 O ATOM 0 H ASP A 5 4.299 10.066 3.947 1.00 2.21 H new ATOM 0 HA ASP A 5 3.432 9.202 1.328 1.00 1.66 H new ATOM 0 HB2 ASP A 5 5.770 10.064 2.355 1.00 2.91 H new ATOM 0 HB3 ASP A 5 5.996 8.347 2.621 1.00 2.91 H new ATOM 64 N TYR A 6 3.595 6.569 1.569 1.00 1.13 N ATOM 65 CA TYR A 6 2.955 5.256 1.628 1.00 1.07 C ATOM 66 C TYR A 6 3.841 4.168 1.038 1.00 0.86 C ATOM 67 O TYR A 6 3.460 3.559 0.050 1.00 1.59 O ATOM 68 CB TYR A 6 1.619 5.308 0.876 1.00 1.34 C ATOM 69 CG TYR A 6 0.605 6.274 1.436 1.00 2.14 C ATOM 70 CD1 TYR A 6 0.157 6.141 2.761 1.00 3.89 C ATOM 71 CD2 TYR A 6 0.066 7.277 0.616 1.00 1.99 C ATOM 72 CE1 TYR A 6 -0.625 7.152 3.341 1.00 4.74 C ATOM 73 CE2 TYR A 6 -0.834 8.201 1.161 1.00 2.80 C ATOM 74 CZ TYR A 6 -1.070 8.214 2.541 1.00 3.96 C ATOM 75 OH TYR A 6 -1.584 9.330 3.121 1.00 4.92 O ATOM 0 H TYR A 6 4.061 6.747 0.679 1.00 1.13 H new ATOM 0 HA TYR A 6 2.785 5.008 2.676 1.00 1.07 H new ATOM 0 HB2 TYR A 6 1.815 5.573 -0.163 1.00 1.34 H new ATOM 0 HB3 TYR A 6 1.183 4.309 0.873 1.00 1.34 H new ATOM 0 HD1 TYR A 6 0.414 5.262 3.333 1.00 3.89 H new ATOM 0 HD2 TYR A 6 0.343 7.336 -0.426 1.00 1.99 H new ATOM 0 HE1 TYR A 6 -0.881 7.112 4.390 1.00 4.74 H new ATOM 0 HE2 TYR A 6 -1.345 8.902 0.518 1.00 2.80 H new ATOM 0 HH TYR A 6 -1.380 10.111 2.565 1.00 4.92 H new ATOM 85 N TYR A 7 4.973 3.839 1.659 1.00 1.28 N ATOM 86 CA TYR A 7 5.769 2.685 1.244 1.00 1.28 C ATOM 87 C TYR A 7 6.086 1.801 2.443 1.00 1.51 C ATOM 88 O TYR A 7 5.820 0.604 2.407 1.00 1.61 O ATOM 89 CB TYR A 7 7.019 3.115 0.474 1.00 1.50 C ATOM 90 CG TYR A 7 7.778 4.235 1.125 1.00 2.33 C ATOM 91 CD1 TYR A 7 8.694 3.963 2.154 1.00 4.11 C ATOM 92 CD2 TYR A 7 7.508 5.559 0.744 1.00 2.79 C ATOM 93 CE1 TYR A 7 9.247 5.024 2.883 1.00 5.63 C ATOM 94 CE2 TYR A 7 8.118 6.612 1.432 1.00 4.49 C ATOM 95 CZ TYR A 7 8.930 6.343 2.533 1.00 5.72 C ATOM 96 OH TYR A 7 9.389 7.364 3.307 1.00 7.51 O ATOM 0 H TYR A 7 5.359 4.354 2.450 1.00 1.28 H new ATOM 0 HA TYR A 7 5.181 2.086 0.549 1.00 1.28 H new ATOM 0 HB2 TYR A 7 7.681 2.256 0.365 1.00 1.50 H new ATOM 0 HB3 TYR A 7 6.728 3.422 -0.530 1.00 1.50 H new ATOM 0 HD1 TYR A 7 8.970 2.944 2.382 1.00 4.11 H new ATOM 0 HD2 TYR A 7 6.834 5.763 -0.075 1.00 2.79 H new ATOM 0 HE1 TYR A 7 9.913 4.826 3.710 1.00 5.63 H new ATOM 0 HE2 TYR A 7 7.961 7.631 1.111 1.00 4.49 H new ATOM 0 HH TYR A 7 9.087 8.218 2.934 1.00 7.51 H new ATOM 106 N GLU A 8 6.608 2.338 3.538 1.00 1.87 N ATOM 107 CA GLU A 8 7.026 1.557 4.676 1.00 2.22 C ATOM 108 C GLU A 8 5.799 1.017 5.415 1.00 2.00 C ATOM 109 O GLU A 8 5.860 -0.024 6.065 1.00 2.06 O ATOM 110 CB GLU A 8 7.926 2.425 5.557 1.00 2.80 C ATOM 111 CG GLU A 8 9.262 1.712 5.739 1.00 3.39 C ATOM 112 CD GLU A 8 10.102 2.392 6.784 1.00 3.24 C ATOM 113 OE1 GLU A 8 9.697 2.363 7.964 1.00 3.11 O ATOM 114 OE2 GLU A 8 11.126 2.999 6.420 1.00 4.03 O ATOM 0 H GLU A 8 6.751 3.341 3.654 1.00 1.87 H new ATOM 0 HA GLU A 8 7.605 0.687 4.366 1.00 2.22 H new ATOM 0 HB2 GLU A 8 8.078 3.401 5.097 1.00 2.80 H new ATOM 0 HB3 GLU A 8 7.455 2.598 6.524 1.00 2.80 H new ATOM 0 HG2 GLU A 8 9.088 0.675 6.026 1.00 3.39 H new ATOM 0 HG3 GLU A 8 9.800 1.694 4.791 1.00 3.39 H new ATOM 121 N ILE A 9 4.666 1.702 5.254 1.00 1.84 N ATOM 122 CA ILE A 9 3.355 1.179 5.579 1.00 1.69 C ATOM 123 C ILE A 9 3.210 -0.257 5.065 1.00 1.53 C ATOM 124 O ILE A 9 2.762 -1.117 5.827 1.00 1.55 O ATOM 125 CB ILE A 9 2.277 2.169 5.087 1.00 1.62 C ATOM 126 CG1 ILE A 9 2.042 3.180 6.223 1.00 2.11 C ATOM 127 CG2 ILE A 9 0.954 1.507 4.678 1.00 1.40 C ATOM 128 CD1 ILE A 9 1.314 4.442 5.771 1.00 2.12 C ATOM 0 H ILE A 9 4.642 2.653 4.887 1.00 1.84 H new ATOM 0 HA ILE A 9 3.217 1.099 6.657 1.00 1.69 H new ATOM 0 HB ILE A 9 2.641 2.647 4.178 1.00 1.62 H new ATOM 0 HG12 ILE A 9 1.464 2.700 7.013 1.00 2.11 H new ATOM 0 HG13 ILE A 9 3.003 3.459 6.655 1.00 2.11 H new ATOM 0 HG21 ILE A 9 0.252 2.272 4.345 1.00 1.40 H new ATOM 0 HG22 ILE A 9 1.135 0.803 3.866 1.00 1.40 H new ATOM 0 HG23 ILE A 9 0.534 0.976 5.532 1.00 1.40 H new ATOM 0 HD11 ILE A 9 1.182 5.110 6.622 1.00 2.12 H new ATOM 0 HD12 ILE A 9 1.901 4.945 5.002 1.00 2.12 H new ATOM 0 HD13 ILE A 9 0.338 4.174 5.365 1.00 2.12 H new ATOM 140 N LEU A 10 3.637 -0.548 3.829 1.00 1.49 N ATOM 141 CA LEU A 10 3.658 -1.896 3.309 1.00 1.46 C ATOM 142 C LEU A 10 4.986 -2.584 3.650 1.00 1.69 C ATOM 143 O LEU A 10 4.994 -3.778 3.937 1.00 1.92 O ATOM 144 CB LEU A 10 3.212 -1.983 1.840 1.00 1.48 C ATOM 145 CG LEU A 10 3.555 -0.882 0.825 1.00 1.16 C ATOM 146 CD1 LEU A 10 3.035 -1.352 -0.540 1.00 2.01 C ATOM 147 CD2 LEU A 10 2.878 0.460 1.110 1.00 2.10 C ATOM 0 H LEU A 10 3.975 0.155 3.171 1.00 1.49 H new ATOM 0 HA LEU A 10 2.892 -2.480 3.819 1.00 1.46 H new ATOM 0 HB2 LEU A 10 3.614 -2.915 1.443 1.00 1.48 H new ATOM 0 HB3 LEU A 10 2.126 -2.081 1.845 1.00 1.48 H new ATOM 0 HG LEU A 10 4.633 -0.726 0.871 1.00 1.16 H new ATOM 0 HD11 LEU A 10 3.258 -0.597 -1.294 1.00 2.01 H new ATOM 0 HD12 LEU A 10 3.520 -2.290 -0.811 1.00 2.01 H new ATOM 0 HD13 LEU A 10 1.957 -1.503 -0.486 1.00 2.01 H new ATOM 0 HD21 LEU A 10 3.171 1.184 0.349 1.00 2.10 H new ATOM 0 HD22 LEU A 10 1.796 0.333 1.092 1.00 2.10 H new ATOM 0 HD23 LEU A 10 3.185 0.821 2.092 1.00 2.10 H new ATOM 159 N GLY A 11 6.107 -1.862 3.671 1.00 1.77 N ATOM 160 CA GLY A 11 7.368 -2.341 4.218 1.00 2.02 C ATOM 161 C GLY A 11 8.314 -2.670 3.080 1.00 1.84 C ATOM 162 O GLY A 11 8.385 -3.822 2.646 1.00 2.08 O ATOM 0 H GLY A 11 6.161 -0.913 3.301 1.00 1.77 H new ATOM 0 HA2 GLY A 11 7.809 -1.582 4.865 1.00 2.02 H new ATOM 0 HA3 GLY A 11 7.199 -3.225 4.833 1.00 2.02 H new ATOM 166 N VAL A 12 9.004 -1.650 2.580 1.00 1.60 N ATOM 167 CA VAL A 12 9.830 -1.681 1.386 1.00 1.40 C ATOM 168 C VAL A 12 10.709 -0.422 1.420 1.00 1.32 C ATOM 169 O VAL A 12 10.472 0.459 2.249 1.00 1.44 O ATOM 170 CB VAL A 12 8.917 -1.793 0.152 1.00 1.28 C ATOM 171 CG1 VAL A 12 7.763 -0.794 0.197 1.00 1.15 C ATOM 172 CG2 VAL A 12 9.650 -1.576 -1.163 1.00 1.37 C ATOM 0 H VAL A 12 8.999 -0.732 3.024 1.00 1.60 H new ATOM 0 HA VAL A 12 10.493 -2.545 1.338 1.00 1.40 H new ATOM 0 HB VAL A 12 8.541 -2.816 0.191 1.00 1.28 H new ATOM 0 HG11 VAL A 12 7.146 -0.910 -0.694 1.00 1.15 H new ATOM 0 HG12 VAL A 12 7.157 -0.978 1.084 1.00 1.15 H new ATOM 0 HG13 VAL A 12 8.161 0.220 0.233 1.00 1.15 H new ATOM 0 HG21 VAL A 12 8.947 -1.669 -1.991 1.00 1.37 H new ATOM 0 HG22 VAL A 12 10.093 -0.580 -1.173 1.00 1.37 H new ATOM 0 HG23 VAL A 12 10.436 -2.323 -1.269 1.00 1.37 H new ATOM 182 N SER A 13 11.757 -0.369 0.597 1.00 1.30 N ATOM 183 CA SER A 13 12.598 0.809 0.422 1.00 1.36 C ATOM 184 C SER A 13 11.744 1.987 -0.076 1.00 1.37 C ATOM 185 O SER A 13 10.626 1.788 -0.544 1.00 1.65 O ATOM 186 CB SER A 13 13.726 0.446 -0.552 1.00 1.56 C ATOM 187 OG SER A 13 14.733 1.434 -0.651 1.00 2.12 O ATOM 0 H SER A 13 12.048 -1.161 0.024 1.00 1.30 H new ATOM 0 HA SER A 13 13.044 1.122 1.366 1.00 1.36 H new ATOM 0 HB2 SER A 13 14.180 -0.492 -0.234 1.00 1.56 H new ATOM 0 HB3 SER A 13 13.299 0.275 -1.540 1.00 1.56 H new ATOM 0 HG SER A 13 15.420 1.139 -1.285 1.00 2.12 H new ATOM 193 N LYS A 14 12.265 3.212 0.037 1.00 1.46 N ATOM 194 CA LYS A 14 11.475 4.431 -0.050 1.00 1.50 C ATOM 195 C LYS A 14 10.687 4.508 -1.352 1.00 1.54 C ATOM 196 O LYS A 14 9.463 4.493 -1.359 1.00 2.19 O ATOM 197 CB LYS A 14 12.362 5.672 0.113 1.00 1.82 C ATOM 198 CG LYS A 14 12.716 6.017 1.563 1.00 2.26 C ATOM 199 CD LYS A 14 13.673 5.019 2.215 1.00 3.18 C ATOM 200 CE LYS A 14 14.232 5.626 3.509 1.00 4.05 C ATOM 201 NZ LYS A 14 15.211 4.735 4.157 1.00 5.15 N ATOM 0 H LYS A 14 13.259 3.381 0.193 1.00 1.46 H new ATOM 0 HA LYS A 14 10.756 4.405 0.769 1.00 1.50 H new ATOM 0 HB2 LYS A 14 13.285 5.519 -0.446 1.00 1.82 H new ATOM 0 HB3 LYS A 14 11.855 6.526 -0.337 1.00 1.82 H new ATOM 0 HG2 LYS A 14 13.165 7.010 1.592 1.00 2.26 H new ATOM 0 HG3 LYS A 14 11.799 6.065 2.150 1.00 2.26 H new ATOM 0 HD2 LYS A 14 13.152 4.086 2.432 1.00 3.18 H new ATOM 0 HD3 LYS A 14 14.487 4.778 1.531 1.00 3.18 H new ATOM 0 HE2 LYS A 14 14.704 6.583 3.287 1.00 4.05 H new ATOM 0 HE3 LYS A 14 13.412 5.827 4.199 1.00 4.05 H new ATOM 0 HZ1 LYS A 14 15.564 5.182 5.027 1.00 5.15 H new ATOM 0 HZ2 LYS A 14 14.755 3.831 4.393 1.00 5.15 H new ATOM 0 HZ3 LYS A 14 16.006 4.563 3.509 1.00 5.15 H new ATOM 215 N THR A 15 11.397 4.635 -2.464 1.00 1.45 N ATOM 216 CA THR A 15 10.789 4.878 -3.755 1.00 1.66 C ATOM 217 C THR A 15 11.099 3.669 -4.631 1.00 1.51 C ATOM 218 O THR A 15 11.440 3.797 -5.808 1.00 1.82 O ATOM 219 CB THR A 15 11.283 6.243 -4.257 1.00 2.27 C ATOM 220 OG1 THR A 15 12.693 6.330 -4.200 1.00 2.46 O ATOM 221 CG2 THR A 15 10.737 7.341 -3.338 1.00 2.84 C ATOM 0 H THR A 15 12.415 4.571 -2.491 1.00 1.45 H new ATOM 0 HA THR A 15 9.702 4.961 -3.744 1.00 1.66 H new ATOM 0 HB THR A 15 10.943 6.361 -5.286 1.00 2.27 H new ATOM 0 HG1 THR A 15 12.980 7.208 -4.527 1.00 2.46 H new ATOM 0 HG21 THR A 15 11.083 8.314 -3.688 1.00 2.84 H new ATOM 0 HG22 THR A 15 9.647 7.318 -3.351 1.00 2.84 H new ATOM 0 HG23 THR A 15 11.092 7.174 -2.321 1.00 2.84 H new ATOM 229 N ALA A 16 10.985 2.489 -4.016 1.00 1.30 N ATOM 230 CA ALA A 16 11.287 1.216 -4.637 1.00 1.41 C ATOM 231 C ALA A 16 10.527 1.037 -5.944 1.00 1.39 C ATOM 232 O ALA A 16 9.458 1.612 -6.145 1.00 1.40 O ATOM 233 CB ALA A 16 10.904 0.088 -3.684 1.00 1.51 C ATOM 0 H ALA A 16 10.672 2.400 -3.049 1.00 1.30 H new ATOM 0 HA ALA A 16 12.355 1.191 -4.854 1.00 1.41 H new ATOM 0 HB1 ALA A 16 11.130 -0.872 -4.148 1.00 1.51 H new ATOM 0 HB2 ALA A 16 11.470 0.186 -2.758 1.00 1.51 H new ATOM 0 HB3 ALA A 16 9.838 0.143 -3.465 1.00 1.51 H new ATOM 239 N GLU A 17 11.084 0.210 -6.823 1.00 1.47 N ATOM 240 CA GLU A 17 10.386 -0.289 -7.979 1.00 1.49 C ATOM 241 C GLU A 17 9.139 -1.045 -7.507 1.00 1.38 C ATOM 242 O GLU A 17 9.160 -1.699 -6.457 1.00 1.34 O ATOM 243 CB GLU A 17 11.375 -1.182 -8.736 1.00 1.66 C ATOM 244 CG GLU A 17 11.013 -1.353 -10.210 1.00 1.82 C ATOM 245 CD GLU A 17 10.606 -2.775 -10.507 1.00 1.97 C ATOM 246 OE1 GLU A 17 11.525 -3.580 -10.779 1.00 2.82 O ATOM 247 OE2 GLU A 17 9.412 -3.087 -10.358 1.00 2.56 O ATOM 0 H GLU A 17 12.042 -0.130 -6.743 1.00 1.47 H new ATOM 0 HA GLU A 17 10.043 0.501 -8.647 1.00 1.49 H new ATOM 0 HB2 GLU A 17 12.375 -0.754 -8.660 1.00 1.66 H new ATOM 0 HB3 GLU A 17 11.410 -2.162 -8.260 1.00 1.66 H new ATOM 0 HG2 GLU A 17 10.198 -0.677 -10.469 1.00 1.82 H new ATOM 0 HG3 GLU A 17 11.865 -1.078 -10.831 1.00 1.82 H new ATOM 254 N GLU A 18 8.068 -0.965 -8.294 1.00 1.37 N ATOM 255 CA GLU A 18 6.770 -1.516 -7.958 1.00 1.30 C ATOM 256 C GLU A 18 6.872 -3.003 -7.600 1.00 1.23 C ATOM 257 O GLU A 18 6.015 -3.517 -6.888 1.00 1.11 O ATOM 258 CB GLU A 18 5.862 -1.436 -9.189 1.00 1.46 C ATOM 259 CG GLU A 18 5.677 -0.042 -9.803 1.00 2.35 C ATOM 260 CD GLU A 18 4.629 -0.091 -10.897 1.00 2.95 C ATOM 261 OE1 GLU A 18 4.317 -1.207 -11.365 1.00 3.36 O ATOM 262 OE2 GLU A 18 4.087 0.968 -11.254 1.00 4.08 O ATOM 0 H GLU A 18 8.086 -0.503 -9.203 1.00 1.37 H new ATOM 0 HA GLU A 18 6.381 -0.949 -7.112 1.00 1.30 H new ATOM 0 HB2 GLU A 18 6.265 -2.098 -9.956 1.00 1.46 H new ATOM 0 HB3 GLU A 18 4.880 -1.824 -8.917 1.00 1.46 H new ATOM 0 HG2 GLU A 18 5.376 0.667 -9.032 1.00 2.35 H new ATOM 0 HG3 GLU A 18 6.623 0.313 -10.211 1.00 2.35 H new ATOM 269 N ARG A 19 7.868 -3.733 -8.108 1.00 1.35 N ATOM 270 CA ARG A 19 8.002 -5.148 -7.855 1.00 1.31 C ATOM 271 C ARG A 19 8.034 -5.379 -6.344 1.00 1.13 C ATOM 272 O ARG A 19 7.261 -6.167 -5.797 1.00 1.14 O ATOM 273 CB ARG A 19 9.333 -5.622 -8.460 1.00 1.65 C ATOM 274 CG ARG A 19 9.178 -6.580 -9.639 1.00 1.46 C ATOM 275 CD ARG A 19 8.299 -7.811 -9.380 1.00 2.05 C ATOM 276 NE ARG A 19 7.225 -7.912 -10.386 1.00 2.99 N ATOM 277 CZ ARG A 19 7.280 -8.674 -11.491 1.00 3.79 C ATOM 278 NH1 ARG A 19 8.425 -9.228 -11.892 1.00 3.85 N ATOM 279 NH2 ARG A 19 6.181 -8.936 -12.190 1.00 5.10 N ATOM 0 H ARG A 19 8.599 -3.348 -8.706 1.00 1.35 H new ATOM 0 HA ARG A 19 7.168 -5.695 -8.295 1.00 1.31 H new ATOM 0 HB2 ARG A 19 9.902 -4.751 -8.786 1.00 1.65 H new ATOM 0 HB3 ARG A 19 9.919 -6.112 -7.682 1.00 1.65 H new ATOM 0 HG2 ARG A 19 8.760 -6.028 -10.481 1.00 1.46 H new ATOM 0 HG3 ARG A 19 10.169 -6.920 -9.941 1.00 1.46 H new ATOM 0 HD2 ARG A 19 8.912 -8.712 -9.405 1.00 2.05 H new ATOM 0 HD3 ARG A 19 7.864 -7.749 -8.383 1.00 2.05 H new ATOM 0 HE ARG A 19 6.379 -7.363 -10.231 1.00 2.99 H new ATOM 0 HH11 ARG A 19 9.280 -9.076 -11.357 1.00 3.85 H new ATOM 0 HH12 ARG A 19 8.446 -9.803 -12.734 1.00 3.85 H new ATOM 0 HH21 ARG A 19 5.283 -8.557 -11.889 1.00 5.10 H new ATOM 0 HH22 ARG A 19 6.235 -9.516 -13.027 1.00 5.10 H new ATOM 293 N GLU A 20 8.979 -4.714 -5.677 1.00 1.19 N ATOM 294 CA GLU A 20 9.253 -4.940 -4.270 1.00 1.13 C ATOM 295 C GLU A 20 8.064 -4.418 -3.457 1.00 1.02 C ATOM 296 O GLU A 20 7.632 -5.021 -2.476 1.00 0.92 O ATOM 297 CB GLU A 20 10.574 -4.262 -3.895 1.00 1.24 C ATOM 298 CG GLU A 20 10.955 -4.624 -2.460 1.00 1.24 C ATOM 299 CD GLU A 20 12.259 -4.007 -2.017 1.00 1.65 C ATOM 300 OE1 GLU A 20 12.700 -2.990 -2.583 1.00 2.35 O ATOM 301 OE2 GLU A 20 12.818 -4.564 -1.054 1.00 2.60 O ATOM 0 H GLU A 20 9.573 -4.004 -6.105 1.00 1.19 H new ATOM 0 HA GLU A 20 9.369 -6.001 -4.051 1.00 1.13 H new ATOM 0 HB2 GLU A 20 11.361 -4.576 -4.580 1.00 1.24 H new ATOM 0 HB3 GLU A 20 10.479 -3.181 -3.994 1.00 1.24 H new ATOM 0 HG2 GLU A 20 10.161 -4.300 -1.787 1.00 1.24 H new ATOM 0 HG3 GLU A 20 11.025 -5.708 -2.372 1.00 1.24 H new ATOM 308 N ILE A 21 7.487 -3.321 -3.927 1.00 1.08 N ATOM 309 CA ILE A 21 6.249 -2.767 -3.411 1.00 1.00 C ATOM 310 C ILE A 21 5.170 -3.849 -3.419 1.00 0.89 C ATOM 311 O ILE A 21 4.450 -4.022 -2.434 1.00 0.85 O ATOM 312 CB ILE A 21 5.910 -1.570 -4.321 1.00 1.26 C ATOM 313 CG1 ILE A 21 6.727 -0.348 -3.915 1.00 1.35 C ATOM 314 CG2 ILE A 21 4.431 -1.214 -4.526 1.00 1.35 C ATOM 315 CD1 ILE A 21 5.960 0.368 -2.823 1.00 0.82 C ATOM 0 H ILE A 21 7.879 -2.780 -4.698 1.00 1.08 H new ATOM 0 HA ILE A 21 6.328 -2.427 -2.378 1.00 1.00 H new ATOM 0 HB ILE A 21 6.195 -1.922 -5.312 1.00 1.26 H new ATOM 0 HG12 ILE A 21 7.713 -0.647 -3.559 1.00 1.35 H new ATOM 0 HG13 ILE A 21 6.883 0.311 -4.769 1.00 1.35 H new ATOM 0 HG21 ILE A 21 4.353 -0.352 -5.189 1.00 1.35 H new ATOM 0 HG22 ILE A 21 3.911 -2.062 -4.971 1.00 1.35 H new ATOM 0 HG23 ILE A 21 3.978 -0.974 -3.564 1.00 1.35 H new ATOM 0 HD11 ILE A 21 6.516 1.250 -2.506 1.00 0.82 H new ATOM 0 HD12 ILE A 21 4.984 0.671 -3.202 1.00 0.82 H new ATOM 0 HD13 ILE A 21 5.827 -0.301 -1.973 1.00 0.82 H new ATOM 327 N ARG A 22 5.063 -4.603 -4.507 1.00 0.90 N ATOM 328 CA ARG A 22 4.019 -5.597 -4.656 1.00 0.89 C ATOM 329 C ARG A 22 4.301 -6.747 -3.693 1.00 0.69 C ATOM 330 O ARG A 22 3.378 -7.265 -3.069 1.00 0.77 O ATOM 331 CB ARG A 22 3.923 -6.044 -6.125 1.00 1.05 C ATOM 332 CG ARG A 22 2.494 -5.801 -6.620 1.00 1.56 C ATOM 333 CD ARG A 22 2.431 -5.736 -8.149 1.00 1.24 C ATOM 334 NE ARG A 22 2.629 -7.039 -8.786 1.00 2.33 N ATOM 335 CZ ARG A 22 1.650 -7.929 -8.980 1.00 2.79 C ATOM 336 NH1 ARG A 22 0.493 -7.797 -8.330 1.00 3.18 N ATOM 337 NH2 ARG A 22 1.843 -8.923 -9.842 1.00 4.06 N ATOM 0 H ARG A 22 5.696 -4.540 -5.304 1.00 0.90 H new ATOM 0 HA ARG A 22 3.044 -5.183 -4.400 1.00 0.89 H new ATOM 0 HB2 ARG A 22 4.634 -5.488 -6.736 1.00 1.05 H new ATOM 0 HB3 ARG A 22 4.180 -7.099 -6.216 1.00 1.05 H new ATOM 0 HG2 ARG A 22 1.844 -6.599 -6.262 1.00 1.56 H new ATOM 0 HG3 ARG A 22 2.116 -4.869 -6.200 1.00 1.56 H new ATOM 0 HD2 ARG A 22 1.464 -5.334 -8.450 1.00 1.24 H new ATOM 0 HD3 ARG A 22 3.191 -5.043 -8.509 1.00 1.24 H new ATOM 0 HE ARG A 22 3.568 -7.282 -9.100 1.00 2.33 H new ATOM 0 HH11 ARG A 22 0.356 -7.018 -7.686 1.00 3.18 H new ATOM 0 HH12 ARG A 22 -0.255 -8.475 -8.477 1.00 3.18 H new ATOM 0 HH21 ARG A 22 2.728 -8.998 -10.344 1.00 4.06 H new ATOM 0 HH22 ARG A 22 1.106 -9.610 -10.001 1.00 4.06 H new ATOM 351 N LYS A 23 5.573 -7.139 -3.536 1.00 0.60 N ATOM 352 CA LYS A 23 5.964 -8.067 -2.491 1.00 0.60 C ATOM 353 C LYS A 23 5.453 -7.594 -1.130 1.00 0.57 C ATOM 354 O LYS A 23 4.818 -8.363 -0.409 1.00 0.61 O ATOM 355 CB LYS A 23 7.485 -8.274 -2.429 1.00 0.65 C ATOM 356 CG LYS A 23 7.953 -9.484 -3.230 1.00 1.19 C ATOM 357 CD LYS A 23 7.700 -9.300 -4.725 1.00 1.01 C ATOM 358 CE LYS A 23 8.510 -10.314 -5.538 1.00 1.27 C ATOM 359 NZ LYS A 23 8.284 -11.699 -5.079 1.00 2.65 N ATOM 0 H LYS A 23 6.342 -6.822 -4.126 1.00 0.60 H new ATOM 0 HA LYS A 23 5.509 -9.026 -2.739 1.00 0.60 H new ATOM 0 HB2 LYS A 23 7.984 -7.381 -2.805 1.00 0.65 H new ATOM 0 HB3 LYS A 23 7.788 -8.394 -1.389 1.00 0.65 H new ATOM 0 HG2 LYS A 23 9.017 -9.646 -3.058 1.00 1.19 H new ATOM 0 HG3 LYS A 23 7.434 -10.376 -2.880 1.00 1.19 H new ATOM 0 HD2 LYS A 23 6.638 -9.421 -4.937 1.00 1.01 H new ATOM 0 HD3 LYS A 23 7.971 -8.287 -5.023 1.00 1.01 H new ATOM 0 HE2 LYS A 23 8.240 -10.233 -6.591 1.00 1.27 H new ATOM 0 HE3 LYS A 23 9.571 -10.075 -5.461 1.00 1.27 H new ATOM 0 HZ1 LYS A 23 8.668 -12.364 -5.780 1.00 2.65 H new ATOM 0 HZ2 LYS A 23 8.761 -11.845 -4.167 1.00 2.65 H new ATOM 0 HZ3 LYS A 23 7.264 -11.865 -4.966 1.00 2.65 H new ATOM 373 N ALA A 24 5.766 -6.349 -0.771 1.00 0.59 N ATOM 374 CA ALA A 24 5.420 -5.800 0.527 1.00 0.63 C ATOM 375 C ALA A 24 3.921 -5.888 0.756 1.00 0.52 C ATOM 376 O ALA A 24 3.489 -6.409 1.788 1.00 0.54 O ATOM 377 CB ALA A 24 5.872 -4.351 0.640 1.00 0.78 C ATOM 0 H ALA A 24 6.266 -5.698 -1.376 1.00 0.59 H new ATOM 0 HA ALA A 24 5.934 -6.387 1.289 1.00 0.63 H new ATOM 0 HB1 ALA A 24 5.602 -3.961 1.621 1.00 0.78 H new ATOM 0 HB2 ALA A 24 6.953 -4.296 0.513 1.00 0.78 H new ATOM 0 HB3 ALA A 24 5.385 -3.757 -0.133 1.00 0.78 H new ATOM 383 N TYR A 25 3.141 -5.411 -0.222 1.00 0.53 N ATOM 384 CA TYR A 25 1.693 -5.533 -0.156 1.00 0.56 C ATOM 385 C TYR A 25 1.312 -6.989 0.059 1.00 0.54 C ATOM 386 O TYR A 25 0.557 -7.266 0.978 1.00 0.55 O ATOM 387 CB TYR A 25 1.015 -4.983 -1.414 1.00 0.68 C ATOM 388 CG TYR A 25 -0.474 -5.283 -1.512 1.00 0.67 C ATOM 389 CD1 TYR A 25 -0.925 -6.501 -2.062 1.00 1.89 C ATOM 390 CD2 TYR A 25 -1.409 -4.385 -0.964 1.00 2.19 C ATOM 391 CE1 TYR A 25 -2.289 -6.841 -2.003 1.00 2.12 C ATOM 392 CE2 TYR A 25 -2.778 -4.697 -0.974 1.00 2.21 C ATOM 393 CZ TYR A 25 -3.217 -5.925 -1.486 1.00 1.22 C ATOM 394 OH TYR A 25 -4.546 -6.215 -1.480 1.00 1.59 O ATOM 0 H TYR A 25 3.491 -4.943 -1.058 1.00 0.53 H new ATOM 0 HA TYR A 25 1.343 -4.936 0.686 1.00 0.56 H new ATOM 0 HB2 TYR A 25 1.158 -3.903 -1.445 1.00 0.68 H new ATOM 0 HB3 TYR A 25 1.514 -5.396 -2.290 1.00 0.68 H new ATOM 0 HD1 TYR A 25 -0.222 -7.174 -2.530 1.00 1.89 H new ATOM 0 HD2 TYR A 25 -1.072 -3.453 -0.534 1.00 2.19 H new ATOM 0 HE1 TYR A 25 -2.621 -7.806 -2.355 1.00 2.12 H new ATOM 0 HE2 TYR A 25 -3.495 -3.988 -0.586 1.00 2.21 H new ATOM 0 HH TYR A 25 -4.669 -7.184 -1.402 1.00 1.59 H new ATOM 404 N LYS A 26 1.800 -7.924 -0.754 1.00 0.60 N ATOM 405 CA LYS A 26 1.377 -9.313 -0.649 1.00 0.76 C ATOM 406 C LYS A 26 1.673 -9.856 0.755 1.00 0.79 C ATOM 407 O LYS A 26 0.847 -10.537 1.361 1.00 0.93 O ATOM 408 CB LYS A 26 1.932 -10.156 -1.821 1.00 0.94 C ATOM 409 CG LYS A 26 3.018 -11.196 -1.503 1.00 1.74 C ATOM 410 CD LYS A 26 2.390 -12.535 -1.077 1.00 2.49 C ATOM 411 CE LYS A 26 3.474 -13.558 -0.706 1.00 3.61 C ATOM 412 NZ LYS A 26 2.929 -14.926 -0.575 1.00 4.63 N ATOM 0 H LYS A 26 2.485 -7.743 -1.488 1.00 0.60 H new ATOM 0 HA LYS A 26 0.295 -9.384 -0.759 1.00 0.76 H new ATOM 0 HB2 LYS A 26 1.095 -10.677 -2.285 1.00 0.94 H new ATOM 0 HB3 LYS A 26 2.333 -9.470 -2.567 1.00 0.94 H new ATOM 0 HG2 LYS A 26 3.649 -11.348 -2.379 1.00 1.74 H new ATOM 0 HG3 LYS A 26 3.662 -10.823 -0.707 1.00 1.74 H new ATOM 0 HD2 LYS A 26 1.728 -12.376 -0.225 1.00 2.49 H new ATOM 0 HD3 LYS A 26 1.777 -12.928 -1.888 1.00 2.49 H new ATOM 0 HE2 LYS A 26 4.254 -13.551 -1.467 1.00 3.61 H new ATOM 0 HE3 LYS A 26 3.943 -13.264 0.233 1.00 3.61 H new ATOM 0 HZ1 LYS A 26 3.696 -15.583 -0.324 1.00 4.63 H new ATOM 0 HZ2 LYS A 26 2.203 -14.941 0.169 1.00 4.63 H new ATOM 0 HZ3 LYS A 26 2.505 -15.219 -1.478 1.00 4.63 H new ATOM 426 N ARG A 27 2.864 -9.567 1.278 1.00 0.73 N ATOM 427 CA ARG A 27 3.289 -10.046 2.581 1.00 0.87 C ATOM 428 C ARG A 27 2.369 -9.488 3.671 1.00 0.81 C ATOM 429 O ARG A 27 1.896 -10.235 4.528 1.00 0.95 O ATOM 430 CB ARG A 27 4.766 -9.700 2.817 1.00 1.00 C ATOM 431 CG ARG A 27 5.226 -10.226 4.184 1.00 2.08 C ATOM 432 CD ARG A 27 6.685 -9.884 4.485 1.00 2.11 C ATOM 433 NE ARG A 27 7.624 -10.555 3.574 1.00 2.98 N ATOM 434 CZ ARG A 27 8.954 -10.555 3.739 1.00 3.95 C ATOM 435 NH1 ARG A 27 9.508 -9.891 4.753 1.00 4.33 N ATOM 436 NH2 ARG A 27 9.709 -11.249 2.893 1.00 5.47 N ATOM 0 H ARG A 27 3.560 -8.991 0.803 1.00 0.73 H new ATOM 0 HA ARG A 27 3.208 -11.132 2.619 1.00 0.87 H new ATOM 0 HB2 ARG A 27 5.379 -10.135 2.028 1.00 1.00 H new ATOM 0 HB3 ARG A 27 4.905 -8.620 2.770 1.00 1.00 H new ATOM 0 HG2 ARG A 27 4.590 -9.806 4.963 1.00 2.08 H new ATOM 0 HG3 ARG A 27 5.096 -11.308 4.215 1.00 2.08 H new ATOM 0 HD2 ARG A 27 6.823 -8.805 4.413 1.00 2.11 H new ATOM 0 HD3 ARG A 27 6.916 -10.167 5.512 1.00 2.11 H new ATOM 0 HE ARG A 27 7.240 -11.050 2.769 1.00 2.98 H new ATOM 0 HH11 ARG A 27 8.919 -9.379 5.409 1.00 4.33 H new ATOM 0 HH12 ARG A 27 10.521 -9.895 4.873 1.00 4.33 H new ATOM 0 HH21 ARG A 27 9.274 -11.771 2.132 1.00 5.47 H new ATOM 0 HH22 ARG A 27 10.723 -11.259 3.005 1.00 5.47 H new ATOM 450 N LEU A 28 2.115 -8.181 3.655 1.00 0.64 N ATOM 451 CA LEU A 28 1.194 -7.579 4.606 1.00 0.64 C ATOM 452 C LEU A 28 -0.230 -8.104 4.418 1.00 0.67 C ATOM 453 O LEU A 28 -0.942 -8.355 5.387 1.00 0.86 O ATOM 454 CB LEU A 28 1.281 -6.044 4.565 1.00 0.69 C ATOM 455 CG LEU A 28 1.779 -5.513 5.915 1.00 1.46 C ATOM 456 CD1 LEU A 28 2.182 -4.048 5.843 1.00 2.10 C ATOM 457 CD2 LEU A 28 0.660 -5.617 6.945 1.00 2.33 C ATOM 0 H LEU A 28 2.534 -7.525 2.996 1.00 0.64 H new ATOM 0 HA LEU A 28 1.495 -7.880 5.609 1.00 0.64 H new ATOM 0 HB2 LEU A 28 1.957 -5.731 3.769 1.00 0.69 H new ATOM 0 HB3 LEU A 28 0.302 -5.622 4.337 1.00 0.69 H new ATOM 0 HG LEU A 28 2.647 -6.113 6.190 1.00 1.46 H new ATOM 0 HD11 LEU A 28 2.528 -3.717 6.822 1.00 2.10 H new ATOM 0 HD12 LEU A 28 2.984 -3.927 5.115 1.00 2.10 H new ATOM 0 HD13 LEU A 28 1.323 -3.449 5.540 1.00 2.10 H new ATOM 0 HD21 LEU A 28 1.013 -5.240 7.905 1.00 2.33 H new ATOM 0 HD22 LEU A 28 -0.194 -5.026 6.615 1.00 2.33 H new ATOM 0 HD23 LEU A 28 0.360 -6.659 7.053 1.00 2.33 H new ATOM 469 N ALA A 29 -0.637 -8.308 3.174 1.00 0.68 N ATOM 470 CA ALA A 29 -1.972 -8.744 2.834 1.00 0.96 C ATOM 471 C ALA A 29 -2.252 -10.091 3.486 1.00 1.20 C ATOM 472 O ALA A 29 -3.329 -10.283 4.043 1.00 1.43 O ATOM 473 CB ALA A 29 -2.148 -8.820 1.313 1.00 1.12 C ATOM 0 H ALA A 29 -0.034 -8.171 2.363 1.00 0.68 H new ATOM 0 HA ALA A 29 -2.691 -8.017 3.212 1.00 0.96 H new ATOM 0 HB1 ALA A 29 -3.160 -9.150 1.080 1.00 1.12 H new ATOM 0 HB2 ALA A 29 -1.978 -7.835 0.877 1.00 1.12 H new ATOM 0 HB3 ALA A 29 -1.431 -9.529 0.899 1.00 1.12 H new ATOM 479 N MET A 30 -1.306 -11.034 3.425 1.00 1.27 N ATOM 480 CA MET A 30 -1.456 -12.289 4.145 1.00 1.57 C ATOM 481 C MET A 30 -1.383 -12.062 5.661 1.00 1.63 C ATOM 482 O MET A 30 -2.093 -12.727 6.417 1.00 2.01 O ATOM 483 CB MET A 30 -0.480 -13.367 3.648 1.00 1.79 C ATOM 484 CG MET A 30 1.002 -13.018 3.824 1.00 1.83 C ATOM 485 SD MET A 30 2.203 -14.319 3.446 1.00 2.41 S ATOM 486 CE MET A 30 1.909 -15.450 4.823 1.00 3.61 C ATOM 0 H MET A 30 -0.442 -10.948 2.890 1.00 1.27 H new ATOM 0 HA MET A 30 -2.450 -12.680 3.931 1.00 1.57 H new ATOM 0 HB2 MET A 30 -0.686 -14.297 4.178 1.00 1.79 H new ATOM 0 HB3 MET A 30 -0.673 -13.553 2.591 1.00 1.79 H new ATOM 0 HG2 MET A 30 1.225 -12.158 3.193 1.00 1.83 H new ATOM 0 HG3 MET A 30 1.156 -12.704 4.856 1.00 1.83 H new ATOM 0 HE1 MET A 30 2.666 -16.234 4.818 1.00 3.61 H new ATOM 0 HE2 MET A 30 1.963 -14.901 5.763 1.00 3.61 H new ATOM 0 HE3 MET A 30 0.921 -15.899 4.721 1.00 3.61 H new ATOM 496 N LYS A 31 -0.508 -11.164 6.119 1.00 1.40 N ATOM 497 CA LYS A 31 -0.324 -10.889 7.541 1.00 1.56 C ATOM 498 C LYS A 31 -1.672 -10.513 8.171 1.00 1.68 C ATOM 499 O LYS A 31 -2.067 -11.089 9.182 1.00 2.04 O ATOM 500 CB LYS A 31 0.720 -9.774 7.727 1.00 1.47 C ATOM 501 CG LYS A 31 1.322 -9.742 9.138 1.00 1.72 C ATOM 502 CD LYS A 31 2.021 -8.410 9.453 1.00 1.80 C ATOM 503 CE LYS A 31 3.201 -8.045 8.537 1.00 2.62 C ATOM 504 NZ LYS A 31 4.378 -8.922 8.694 1.00 3.93 N ATOM 0 H LYS A 31 0.093 -10.607 5.511 1.00 1.40 H new ATOM 0 HA LYS A 31 0.048 -11.780 8.046 1.00 1.56 H new ATOM 0 HB2 LYS A 31 1.521 -9.909 7.000 1.00 1.47 H new ATOM 0 HB3 LYS A 31 0.256 -8.811 7.515 1.00 1.47 H new ATOM 0 HG2 LYS A 31 0.533 -9.916 9.870 1.00 1.72 H new ATOM 0 HG3 LYS A 31 2.038 -10.557 9.242 1.00 1.72 H new ATOM 0 HD2 LYS A 31 1.282 -7.611 9.399 1.00 1.80 H new ATOM 0 HD3 LYS A 31 2.380 -8.443 10.482 1.00 1.80 H new ATOM 0 HE2 LYS A 31 2.868 -8.084 7.500 1.00 2.62 H new ATOM 0 HE3 LYS A 31 3.498 -7.016 8.738 1.00 2.62 H new ATOM 0 HZ1 LYS A 31 5.130 -8.614 8.045 1.00 3.93 H new ATOM 0 HZ2 LYS A 31 4.723 -8.868 9.674 1.00 3.93 H new ATOM 0 HZ3 LYS A 31 4.112 -9.903 8.474 1.00 3.93 H new ATOM 518 N TYR A 32 -2.379 -9.578 7.538 1.00 1.58 N ATOM 519 CA TYR A 32 -3.668 -9.048 7.957 1.00 1.94 C ATOM 520 C TYR A 32 -4.738 -9.578 7.009 1.00 2.29 C ATOM 521 O TYR A 32 -5.611 -8.837 6.567 1.00 3.06 O ATOM 522 CB TYR A 32 -3.615 -7.511 7.944 1.00 1.94 C ATOM 523 CG TYR A 32 -3.066 -6.889 9.207 1.00 1.71 C ATOM 524 CD1 TYR A 32 -1.681 -6.807 9.418 1.00 2.87 C ATOM 525 CD2 TYR A 32 -3.949 -6.309 10.135 1.00 3.00 C ATOM 526 CE1 TYR A 32 -1.177 -6.040 10.480 1.00 4.32 C ATOM 527 CE2 TYR A 32 -3.448 -5.550 11.203 1.00 4.49 C ATOM 528 CZ TYR A 32 -2.064 -5.383 11.348 1.00 4.95 C ATOM 529 OH TYR A 32 -1.595 -4.492 12.264 1.00 6.66 O ATOM 0 H TYR A 32 -2.047 -9.150 6.674 1.00 1.58 H new ATOM 0 HA TYR A 32 -3.909 -9.366 8.971 1.00 1.94 H new ATOM 0 HB2 TYR A 32 -3.004 -7.189 7.101 1.00 1.94 H new ATOM 0 HB3 TYR A 32 -4.621 -7.127 7.773 1.00 1.94 H new ATOM 0 HD1 TYR A 32 -1.003 -7.334 8.763 1.00 2.87 H new ATOM 0 HD2 TYR A 32 -5.014 -6.448 10.025 1.00 3.00 H new ATOM 0 HE1 TYR A 32 -0.111 -5.955 10.629 1.00 4.32 H new ATOM 0 HE2 TYR A 32 -4.126 -5.096 11.911 1.00 4.49 H new ATOM 0 HH TYR A 32 -2.344 -4.130 12.781 1.00 6.66 H new ATOM 539 N HIS A 33 -4.659 -10.861 6.653 1.00 2.01 N ATOM 540 CA HIS A 33 -5.681 -11.481 5.817 1.00 2.36 C ATOM 541 C HIS A 33 -7.079 -11.199 6.393 1.00 2.75 C ATOM 542 O HIS A 33 -7.377 -11.689 7.482 1.00 2.90 O ATOM 543 CB HIS A 33 -5.441 -12.988 5.683 1.00 2.55 C ATOM 544 CG HIS A 33 -6.432 -13.621 4.740 1.00 3.11 C ATOM 545 ND1 HIS A 33 -6.451 -13.454 3.375 1.00 4.15 N ATOM 546 CD2 HIS A 33 -7.575 -14.289 5.091 1.00 3.68 C ATOM 547 CE1 HIS A 33 -7.578 -14.013 2.911 1.00 4.51 C ATOM 548 NE2 HIS A 33 -8.297 -14.542 3.917 1.00 4.28 N ATOM 0 H HIS A 33 -3.902 -11.486 6.930 1.00 2.01 H new ATOM 0 HA HIS A 33 -5.621 -11.046 4.820 1.00 2.36 H new ATOM 0 HB2 HIS A 33 -4.428 -13.166 5.322 1.00 2.55 H new ATOM 0 HB3 HIS A 33 -5.517 -13.459 6.663 1.00 2.55 H new ATOM 0 HD2 HIS A 33 -7.867 -14.570 6.092 1.00 3.68 H new ATOM 0 HE1 HIS A 33 -7.869 -14.035 1.871 1.00 4.51 H new ATOM 0 HE2 HIS A 33 -9.189 -15.030 3.841 1.00 4.28 H new ATOM 556 N PRO A 34 -7.936 -10.427 5.706 1.00 3.14 N ATOM 557 CA PRO A 34 -9.238 -10.064 6.225 1.00 3.61 C ATOM 558 C PRO A 34 -10.162 -11.270 6.090 1.00 4.00 C ATOM 559 O PRO A 34 -10.483 -11.695 4.973 1.00 4.69 O ATOM 560 CB PRO A 34 -9.706 -8.869 5.394 1.00 4.14 C ATOM 561 CG PRO A 34 -8.958 -9.006 4.073 1.00 4.20 C ATOM 562 CD PRO A 34 -7.702 -9.805 4.415 1.00 3.38 C ATOM 0 HA PRO A 34 -9.225 -9.787 7.279 1.00 3.61 H new ATOM 0 HB2 PRO A 34 -10.785 -8.889 5.243 1.00 4.14 H new ATOM 0 HB3 PRO A 34 -9.471 -7.926 5.887 1.00 4.14 H new ATOM 0 HG2 PRO A 34 -9.564 -9.521 3.327 1.00 4.20 H new ATOM 0 HG3 PRO A 34 -8.705 -8.030 3.659 1.00 4.20 H new ATOM 0 HD2 PRO A 34 -7.505 -10.559 3.653 1.00 3.38 H new ATOM 0 HD3 PRO A 34 -6.829 -9.154 4.453 1.00 3.38 H new ATOM 570 N ASP A 35 -10.569 -11.833 7.227 1.00 4.04 N ATOM 571 CA ASP A 35 -11.541 -12.908 7.330 1.00 4.61 C ATOM 572 C ASP A 35 -12.455 -12.634 8.528 1.00 4.47 C ATOM 573 O ASP A 35 -13.472 -11.956 8.364 1.00 5.57 O ATOM 574 CB ASP A 35 -10.891 -14.309 7.272 1.00 4.93 C ATOM 575 CG ASP A 35 -9.874 -14.664 8.336 1.00 4.67 C ATOM 576 OD1 ASP A 35 -9.546 -13.802 9.174 1.00 5.43 O ATOM 577 OD2 ASP A 35 -9.468 -15.847 8.372 1.00 4.59 O ATOM 0 H ASP A 35 -10.213 -11.537 8.136 1.00 4.04 H new ATOM 0 HA ASP A 35 -12.184 -12.924 6.450 1.00 4.61 H new ATOM 0 HB2 ASP A 35 -11.690 -15.050 7.313 1.00 4.93 H new ATOM 0 HB3 ASP A 35 -10.408 -14.414 6.300 1.00 4.93 H new ATOM 582 N ARG A 36 -12.105 -13.070 9.736 1.00 3.55 N ATOM 583 CA ARG A 36 -12.909 -12.845 10.937 1.00 3.50 C ATOM 584 C ARG A 36 -12.558 -11.471 11.521 1.00 3.46 C ATOM 585 O ARG A 36 -12.376 -11.325 12.729 1.00 3.85 O ATOM 586 CB ARG A 36 -12.716 -13.977 11.971 1.00 3.57 C ATOM 587 CG ARG A 36 -11.251 -14.377 12.223 1.00 3.77 C ATOM 588 CD ARG A 36 -10.805 -15.523 11.309 1.00 4.14 C ATOM 589 NE ARG A 36 -11.270 -16.831 11.771 1.00 4.16 N ATOM 590 CZ ARG A 36 -11.227 -17.941 11.020 1.00 4.90 C ATOM 591 NH1 ARG A 36 -10.749 -17.883 9.772 1.00 5.71 N ATOM 592 NH2 ARG A 36 -11.695 -19.078 11.531 1.00 5.86 N ATOM 0 H ARG A 36 -11.248 -13.594 9.911 1.00 3.55 H new ATOM 0 HA ARG A 36 -13.966 -12.856 10.669 1.00 3.50 H new ATOM 0 HB2 ARG A 36 -13.161 -13.667 12.916 1.00 3.57 H new ATOM 0 HB3 ARG A 36 -13.265 -14.856 11.634 1.00 3.57 H new ATOM 0 HG2 ARG A 36 -10.606 -13.513 12.062 1.00 3.77 H new ATOM 0 HG3 ARG A 36 -11.130 -14.676 13.264 1.00 3.77 H new ATOM 0 HD2 ARG A 36 -11.180 -15.345 10.301 1.00 4.14 H new ATOM 0 HD3 ARG A 36 -9.717 -15.530 11.248 1.00 4.14 H new ATOM 0 HE ARG A 36 -11.647 -16.902 12.716 1.00 4.16 H new ATOM 0 HH11 ARG A 36 -10.418 -16.996 9.393 1.00 5.71 H new ATOM 0 HH12 ARG A 36 -10.715 -18.726 9.199 1.00 5.71 H new ATOM 0 HH21 ARG A 36 -12.077 -19.093 12.477 1.00 5.86 H new ATOM 0 HH22 ARG A 36 -11.672 -19.934 10.977 1.00 5.86 H new ATOM 606 N ASN A 37 -12.437 -10.453 10.672 1.00 3.53 N ATOM 607 CA ASN A 37 -11.918 -9.145 11.052 1.00 3.58 C ATOM 608 C ASN A 37 -13.103 -8.318 11.560 1.00 3.76 C ATOM 609 O ASN A 37 -13.487 -7.289 10.999 1.00 4.24 O ATOM 610 CB ASN A 37 -11.218 -8.519 9.841 1.00 3.86 C ATOM 611 CG ASN A 37 -10.924 -7.038 10.026 1.00 4.88 C ATOM 612 OD1 ASN A 37 -10.625 -6.604 11.136 1.00 5.24 O ATOM 613 ND2 ASN A 37 -10.973 -6.266 8.951 1.00 6.01 N ATOM 0 H ASN A 37 -12.701 -10.516 9.689 1.00 3.53 H new ATOM 0 HA ASN A 37 -11.174 -9.201 11.847 1.00 3.58 H new ATOM 0 HB2 ASN A 37 -10.284 -9.049 9.654 1.00 3.86 H new ATOM 0 HB3 ASN A 37 -11.843 -8.652 8.958 1.00 3.86 H new ATOM 0 HD21 ASN A 37 -10.758 -5.272 9.027 1.00 6.01 H new ATOM 0 HD22 ASN A 37 -11.226 -6.666 8.047 1.00 6.01 H new ATOM 620 N GLN A 38 -13.759 -8.840 12.591 1.00 3.71 N ATOM 621 CA GLN A 38 -14.869 -8.214 13.278 1.00 4.10 C ATOM 622 C GLN A 38 -14.388 -7.750 14.650 1.00 3.77 C ATOM 623 O GLN A 38 -13.529 -8.389 15.261 1.00 3.71 O ATOM 624 CB GLN A 38 -16.024 -9.211 13.405 1.00 4.60 C ATOM 625 CG GLN A 38 -15.635 -10.544 14.066 1.00 4.32 C ATOM 626 CD GLN A 38 -16.649 -10.938 15.132 1.00 5.29 C ATOM 627 OE1 GLN A 38 -16.685 -10.332 16.201 1.00 6.15 O ATOM 628 NE2 GLN A 38 -17.487 -11.929 14.853 1.00 5.83 N ATOM 0 H GLN A 38 -13.517 -9.750 12.983 1.00 3.71 H new ATOM 0 HA GLN A 38 -15.231 -7.352 12.717 1.00 4.10 H new ATOM 0 HB2 GLN A 38 -16.825 -8.751 13.984 1.00 4.60 H new ATOM 0 HB3 GLN A 38 -16.425 -9.414 12.412 1.00 4.60 H new ATOM 0 HG2 GLN A 38 -15.575 -11.326 13.309 1.00 4.32 H new ATOM 0 HG3 GLN A 38 -14.645 -10.457 14.514 1.00 4.32 H new ATOM 0 HE21 GLN A 38 -17.428 -12.409 13.955 1.00 5.83 H new ATOM 0 HE22 GLN A 38 -18.190 -12.210 15.536 1.00 5.83 H new ATOM 637 N GLY A 39 -14.929 -6.646 15.149 1.00 4.25 N ATOM 638 CA GLY A 39 -14.586 -6.133 16.462 1.00 4.44 C ATOM 639 C GLY A 39 -13.315 -5.297 16.397 1.00 4.03 C ATOM 640 O GLY A 39 -13.299 -4.181 16.916 1.00 4.32 O ATOM 0 H GLY A 39 -15.619 -6.083 14.651 1.00 4.25 H new ATOM 0 HA2 GLY A 39 -15.406 -5.527 16.847 1.00 4.44 H new ATOM 0 HA3 GLY A 39 -14.448 -6.961 17.157 1.00 4.44 H new ATOM 644 N ASP A 40 -12.282 -5.812 15.728 1.00 3.50 N ATOM 645 CA ASP A 40 -11.016 -5.134 15.497 1.00 3.24 C ATOM 646 C ASP A 40 -11.292 -3.778 14.856 1.00 3.46 C ATOM 647 O ASP A 40 -11.214 -2.742 15.513 1.00 5.15 O ATOM 648 CB ASP A 40 -10.154 -6.021 14.590 1.00 2.77 C ATOM 649 CG ASP A 40 -8.808 -5.398 14.287 1.00 2.82 C ATOM 650 OD1 ASP A 40 -8.752 -4.276 13.752 1.00 3.40 O ATOM 651 OD2 ASP A 40 -7.809 -6.098 14.567 1.00 3.19 O ATOM 0 H ASP A 40 -12.310 -6.746 15.320 1.00 3.50 H new ATOM 0 HA ASP A 40 -10.480 -4.964 16.431 1.00 3.24 H new ATOM 0 HB2 ASP A 40 -10.004 -6.989 15.068 1.00 2.77 H new ATOM 0 HB3 ASP A 40 -10.685 -6.206 13.656 1.00 2.77 H new ATOM 656 N LYS A 41 -11.699 -3.813 13.588 1.00 2.13 N ATOM 657 CA LYS A 41 -12.356 -2.749 12.856 1.00 2.01 C ATOM 658 C LYS A 41 -11.318 -1.808 12.252 1.00 1.86 C ATOM 659 O LYS A 41 -11.497 -1.335 11.126 1.00 1.91 O ATOM 660 CB LYS A 41 -13.403 -2.051 13.742 1.00 2.22 C ATOM 661 CG LYS A 41 -14.597 -1.501 12.954 1.00 2.74 C ATOM 662 CD LYS A 41 -15.771 -1.203 13.898 1.00 3.15 C ATOM 663 CE LYS A 41 -15.430 -0.088 14.900 1.00 4.00 C ATOM 664 NZ LYS A 41 -16.576 0.254 15.766 1.00 5.19 N ATOM 0 H LYS A 41 -11.566 -4.645 13.013 1.00 2.13 H new ATOM 0 HA LYS A 41 -12.913 -3.162 12.015 1.00 2.01 H new ATOM 0 HB2 LYS A 41 -13.765 -2.757 14.489 1.00 2.22 H new ATOM 0 HB3 LYS A 41 -12.925 -1.233 14.281 1.00 2.22 H new ATOM 0 HG2 LYS A 41 -14.306 -0.592 12.428 1.00 2.74 H new ATOM 0 HG3 LYS A 41 -14.905 -2.223 12.197 1.00 2.74 H new ATOM 0 HD2 LYS A 41 -16.643 -0.911 13.313 1.00 3.15 H new ATOM 0 HD3 LYS A 41 -16.040 -2.109 14.441 1.00 3.15 H new ATOM 0 HE2 LYS A 41 -14.590 -0.403 15.519 1.00 4.00 H new ATOM 0 HE3 LYS A 41 -15.110 0.801 14.357 1.00 4.00 H new ATOM 0 HZ1 LYS A 41 -16.300 1.010 16.425 1.00 5.19 H new ATOM 0 HZ2 LYS A 41 -17.370 0.580 15.179 1.00 5.19 H new ATOM 0 HZ3 LYS A 41 -16.867 -0.586 16.305 1.00 5.19 H new ATOM 678 N GLU A 42 -10.219 -1.562 12.965 1.00 1.82 N ATOM 679 CA GLU A 42 -9.147 -0.739 12.453 1.00 1.80 C ATOM 680 C GLU A 42 -8.428 -1.470 11.324 1.00 1.67 C ATOM 681 O GLU A 42 -8.011 -0.839 10.359 1.00 1.60 O ATOM 682 CB GLU A 42 -8.190 -0.240 13.546 1.00 2.19 C ATOM 683 CG GLU A 42 -7.292 -1.329 14.146 1.00 2.25 C ATOM 684 CD GLU A 42 -6.152 -0.746 14.946 1.00 2.86 C ATOM 685 OE1 GLU A 42 -5.315 -0.026 14.357 1.00 3.75 O ATOM 686 OE2 GLU A 42 -6.057 -1.078 16.145 1.00 3.24 O ATOM 0 H GLU A 42 -10.057 -1.928 13.903 1.00 1.82 H new ATOM 0 HA GLU A 42 -9.590 0.169 12.044 1.00 1.80 H new ATOM 0 HB2 GLU A 42 -7.559 0.545 13.129 1.00 2.19 H new ATOM 0 HB3 GLU A 42 -8.776 0.213 14.346 1.00 2.19 H new ATOM 0 HG2 GLU A 42 -7.889 -1.979 14.786 1.00 2.25 H new ATOM 0 HG3 GLU A 42 -6.892 -1.951 13.345 1.00 2.25 H new ATOM 693 N ALA A 43 -8.265 -2.790 11.442 1.00 1.69 N ATOM 694 CA ALA A 43 -7.498 -3.592 10.513 1.00 1.64 C ATOM 695 C ALA A 43 -7.957 -3.360 9.077 1.00 1.44 C ATOM 696 O ALA A 43 -7.126 -3.223 8.186 1.00 1.39 O ATOM 697 CB ALA A 43 -7.585 -5.066 10.895 1.00 1.77 C ATOM 0 H ALA A 43 -8.674 -3.332 12.203 1.00 1.69 H new ATOM 0 HA ALA A 43 -6.453 -3.286 10.571 1.00 1.64 H new ATOM 0 HB1 ALA A 43 -7.004 -5.660 10.189 1.00 1.77 H new ATOM 0 HB2 ALA A 43 -7.187 -5.205 11.900 1.00 1.77 H new ATOM 0 HB3 ALA A 43 -8.626 -5.388 10.869 1.00 1.77 H new ATOM 703 N GLU A 44 -9.271 -3.260 8.859 1.00 1.41 N ATOM 704 CA GLU A 44 -9.810 -2.962 7.541 1.00 1.32 C ATOM 705 C GLU A 44 -9.218 -1.634 7.048 1.00 1.22 C ATOM 706 O GLU A 44 -8.693 -1.542 5.942 1.00 1.10 O ATOM 707 CB GLU A 44 -11.350 -2.924 7.606 1.00 1.52 C ATOM 708 CG GLU A 44 -12.012 -3.096 6.231 1.00 1.63 C ATOM 709 CD GLU A 44 -12.222 -4.553 5.852 1.00 1.70 C ATOM 710 OE1 GLU A 44 -11.236 -5.314 5.865 1.00 3.05 O ATOM 711 OE2 GLU A 44 -13.374 -4.928 5.545 1.00 2.23 O ATOM 0 H GLU A 44 -9.978 -3.382 9.584 1.00 1.41 H new ATOM 0 HA GLU A 44 -9.534 -3.740 6.829 1.00 1.32 H new ATOM 0 HB2 GLU A 44 -11.700 -3.712 8.273 1.00 1.52 H new ATOM 0 HB3 GLU A 44 -11.667 -1.976 8.040 1.00 1.52 H new ATOM 0 HG2 GLU A 44 -12.974 -2.584 6.230 1.00 1.63 H new ATOM 0 HG3 GLU A 44 -11.394 -2.614 5.473 1.00 1.63 H new ATOM 718 N ALA A 45 -9.293 -0.591 7.877 1.00 1.32 N ATOM 719 CA ALA A 45 -8.780 0.723 7.553 1.00 1.32 C ATOM 720 C ALA A 45 -7.283 0.684 7.259 1.00 1.19 C ATOM 721 O ALA A 45 -6.814 1.254 6.278 1.00 1.09 O ATOM 722 CB ALA A 45 -9.132 1.722 8.652 1.00 1.52 C ATOM 0 H ALA A 45 -9.719 -0.646 8.802 1.00 1.32 H new ATOM 0 HA ALA A 45 -9.263 1.063 6.637 1.00 1.32 H new ATOM 0 HB1 ALA A 45 -8.738 2.704 8.391 1.00 1.52 H new ATOM 0 HB2 ALA A 45 -10.215 1.782 8.756 1.00 1.52 H new ATOM 0 HB3 ALA A 45 -8.694 1.395 9.595 1.00 1.52 H new ATOM 728 N LYS A 46 -6.541 -0.028 8.096 1.00 1.25 N ATOM 729 CA LYS A 46 -5.126 -0.281 7.904 1.00 1.11 C ATOM 730 C LYS A 46 -4.917 -0.870 6.508 1.00 1.03 C ATOM 731 O LYS A 46 -4.094 -0.389 5.732 1.00 1.00 O ATOM 732 CB LYS A 46 -4.660 -1.217 9.030 1.00 1.11 C ATOM 733 CG LYS A 46 -3.187 -1.028 9.405 1.00 1.17 C ATOM 734 CD LYS A 46 -2.887 -1.641 10.782 1.00 1.54 C ATOM 735 CE LYS A 46 -3.719 -0.953 11.882 1.00 2.62 C ATOM 736 NZ LYS A 46 -3.089 -1.000 13.210 1.00 3.37 N ATOM 0 H LYS A 46 -6.917 -0.453 8.944 1.00 1.25 H new ATOM 0 HA LYS A 46 -4.530 0.630 7.957 1.00 1.11 H new ATOM 0 HB2 LYS A 46 -5.277 -1.047 9.912 1.00 1.11 H new ATOM 0 HB3 LYS A 46 -4.820 -2.251 8.723 1.00 1.11 H new ATOM 0 HG2 LYS A 46 -2.553 -1.493 8.650 1.00 1.17 H new ATOM 0 HG3 LYS A 46 -2.944 0.034 9.415 1.00 1.17 H new ATOM 0 HD2 LYS A 46 -3.109 -2.708 10.766 1.00 1.54 H new ATOM 0 HD3 LYS A 46 -1.825 -1.540 11.006 1.00 1.54 H new ATOM 0 HE2 LYS A 46 -3.885 0.088 11.604 1.00 2.62 H new ATOM 0 HE3 LYS A 46 -4.699 -1.428 11.936 1.00 2.62 H new ATOM 0 HZ1 LYS A 46 -3.692 -0.506 13.898 1.00 3.37 H new ATOM 0 HZ2 LYS A 46 -2.970 -1.991 13.503 1.00 3.37 H new ATOM 0 HZ3 LYS A 46 -2.159 -0.537 13.169 1.00 3.37 H new ATOM 750 N PHE A 47 -5.705 -1.889 6.174 1.00 1.04 N ATOM 751 CA PHE A 47 -5.683 -2.510 4.865 1.00 0.93 C ATOM 752 C PHE A 47 -5.923 -1.464 3.778 1.00 0.90 C ATOM 753 O PHE A 47 -5.255 -1.500 2.747 1.00 0.92 O ATOM 754 CB PHE A 47 -6.671 -3.685 4.789 1.00 1.04 C ATOM 755 CG PHE A 47 -6.186 -4.827 3.913 1.00 1.25 C ATOM 756 CD1 PHE A 47 -5.883 -4.595 2.560 1.00 1.99 C ATOM 757 CD2 PHE A 47 -5.867 -6.070 4.490 1.00 2.82 C ATOM 758 CE1 PHE A 47 -5.259 -5.590 1.795 1.00 2.42 C ATOM 759 CE2 PHE A 47 -5.272 -7.077 3.712 1.00 3.66 C ATOM 760 CZ PHE A 47 -5.016 -6.854 2.350 1.00 2.95 C ATOM 0 H PHE A 47 -6.380 -2.306 6.815 1.00 1.04 H new ATOM 0 HA PHE A 47 -4.694 -2.934 4.692 1.00 0.93 H new ATOM 0 HB2 PHE A 47 -6.854 -4.062 5.795 1.00 1.04 H new ATOM 0 HB3 PHE A 47 -7.625 -3.323 4.406 1.00 1.04 H new ATOM 0 HD1 PHE A 47 -6.132 -3.646 2.108 1.00 1.99 H new ATOM 0 HD2 PHE A 47 -6.080 -6.250 5.533 1.00 2.82 H new ATOM 0 HE1 PHE A 47 -4.965 -5.383 0.777 1.00 2.42 H new ATOM 0 HE2 PHE A 47 -5.011 -8.023 4.162 1.00 3.66 H new ATOM 0 HZ PHE A 47 -4.633 -7.653 1.732 1.00 2.95 H new ATOM 770 N LYS A 48 -6.844 -0.519 3.987 1.00 0.97 N ATOM 771 CA LYS A 48 -7.104 0.496 2.979 1.00 1.05 C ATOM 772 C LYS A 48 -5.819 1.250 2.676 1.00 1.02 C ATOM 773 O LYS A 48 -5.502 1.427 1.507 1.00 1.07 O ATOM 774 CB LYS A 48 -8.190 1.498 3.370 1.00 1.32 C ATOM 775 CG LYS A 48 -9.547 0.836 3.611 1.00 1.39 C ATOM 776 CD LYS A 48 -10.422 1.748 4.489 1.00 1.70 C ATOM 777 CE LYS A 48 -11.444 2.546 3.682 1.00 2.73 C ATOM 778 NZ LYS A 48 -12.652 1.740 3.450 1.00 2.19 N ATOM 0 H LYS A 48 -7.410 -0.441 4.832 1.00 0.97 H new ATOM 0 HA LYS A 48 -7.471 -0.035 2.101 1.00 1.05 H new ATOM 0 HB2 LYS A 48 -7.883 2.026 4.273 1.00 1.32 H new ATOM 0 HB3 LYS A 48 -8.290 2.245 2.582 1.00 1.32 H new ATOM 0 HG2 LYS A 48 -10.044 0.646 2.659 1.00 1.39 H new ATOM 0 HG3 LYS A 48 -9.410 -0.130 4.097 1.00 1.39 H new ATOM 0 HD2 LYS A 48 -10.944 1.140 5.228 1.00 1.70 H new ATOM 0 HD3 LYS A 48 -9.782 2.438 5.039 1.00 1.70 H new ATOM 0 HE2 LYS A 48 -11.705 3.460 4.215 1.00 2.73 H new ATOM 0 HE3 LYS A 48 -11.010 2.846 2.728 1.00 2.73 H new ATOM 0 HZ1 LYS A 48 -13.339 2.294 2.900 1.00 2.19 H new ATOM 0 HZ2 LYS A 48 -12.400 0.880 2.922 1.00 2.19 H new ATOM 0 HZ3 LYS A 48 -13.073 1.475 4.363 1.00 2.19 H new ATOM 792 N GLU A 49 -5.076 1.687 3.695 1.00 1.01 N ATOM 793 CA GLU A 49 -3.823 2.385 3.474 1.00 1.03 C ATOM 794 C GLU A 49 -2.857 1.518 2.661 1.00 0.89 C ATOM 795 O GLU A 49 -2.320 1.970 1.653 1.00 0.97 O ATOM 796 CB GLU A 49 -3.212 2.821 4.808 1.00 1.09 C ATOM 797 CG GLU A 49 -4.053 3.893 5.520 1.00 1.96 C ATOM 798 CD GLU A 49 -3.280 4.572 6.634 1.00 2.20 C ATOM 799 OE1 GLU A 49 -2.190 4.082 6.992 1.00 2.41 O ATOM 800 OE2 GLU A 49 -3.766 5.594 7.167 1.00 3.17 O ATOM 0 H GLU A 49 -5.326 1.567 4.677 1.00 1.01 H new ATOM 0 HA GLU A 49 -4.020 3.285 2.892 1.00 1.03 H new ATOM 0 HB2 GLU A 49 -3.111 1.952 5.459 1.00 1.09 H new ATOM 0 HB3 GLU A 49 -2.208 3.208 4.635 1.00 1.09 H new ATOM 0 HG2 GLU A 49 -4.377 4.640 4.796 1.00 1.96 H new ATOM 0 HG3 GLU A 49 -4.953 3.435 5.930 1.00 1.96 H new ATOM 807 N ILE A 50 -2.641 0.267 3.073 1.00 0.75 N ATOM 808 CA ILE A 50 -1.732 -0.644 2.381 1.00 0.68 C ATOM 809 C ILE A 50 -2.181 -0.792 0.912 1.00 0.78 C ATOM 810 O ILE A 50 -1.361 -0.793 -0.006 1.00 0.87 O ATOM 811 CB ILE A 50 -1.648 -1.992 3.141 1.00 0.54 C ATOM 812 CG1 ILE A 50 -1.310 -1.803 4.636 1.00 0.50 C ATOM 813 CG2 ILE A 50 -0.574 -2.945 2.582 1.00 0.72 C ATOM 814 CD1 ILE A 50 -1.609 -3.078 5.428 1.00 0.58 C ATOM 0 H ILE A 50 -3.090 -0.140 3.893 1.00 0.75 H new ATOM 0 HA ILE A 50 -0.720 -0.241 2.367 1.00 0.68 H new ATOM 0 HB ILE A 50 -2.641 -2.422 3.009 1.00 0.54 H new ATOM 0 HG12 ILE A 50 -0.258 -1.541 4.745 1.00 0.50 H new ATOM 0 HG13 ILE A 50 -1.889 -0.973 5.042 1.00 0.50 H new ATOM 0 HG21 ILE A 50 -0.570 -3.869 3.161 1.00 0.72 H new ATOM 0 HG22 ILE A 50 -0.796 -3.171 1.539 1.00 0.72 H new ATOM 0 HG23 ILE A 50 0.405 -2.470 2.650 1.00 0.72 H new ATOM 0 HD11 ILE A 50 -1.363 -2.920 6.478 1.00 0.58 H new ATOM 0 HD12 ILE A 50 -2.667 -3.324 5.336 1.00 0.58 H new ATOM 0 HD13 ILE A 50 -1.010 -3.900 5.035 1.00 0.58 H new ATOM 826 N LYS A 51 -3.489 -0.899 0.667 1.00 0.81 N ATOM 827 CA LYS A 51 -4.045 -1.069 -0.668 1.00 0.92 C ATOM 828 C LYS A 51 -3.986 0.231 -1.475 1.00 0.94 C ATOM 829 O LYS A 51 -3.779 0.195 -2.688 1.00 0.95 O ATOM 830 CB LYS A 51 -5.473 -1.613 -0.546 1.00 1.02 C ATOM 831 CG LYS A 51 -6.054 -2.049 -1.901 1.00 1.31 C ATOM 832 CD LYS A 51 -7.410 -2.738 -1.709 1.00 2.06 C ATOM 833 CE LYS A 51 -7.260 -4.185 -1.200 1.00 3.95 C ATOM 834 NZ LYS A 51 -8.339 -4.557 -0.264 1.00 5.45 N ATOM 0 H LYS A 51 -4.196 -0.869 1.402 1.00 0.81 H new ATOM 0 HA LYS A 51 -3.442 -1.789 -1.221 1.00 0.92 H new ATOM 0 HB2 LYS A 51 -5.478 -2.462 0.138 1.00 1.02 H new ATOM 0 HB3 LYS A 51 -6.114 -0.847 -0.109 1.00 1.02 H new ATOM 0 HG2 LYS A 51 -6.170 -1.181 -2.550 1.00 1.31 H new ATOM 0 HG3 LYS A 51 -5.362 -2.728 -2.398 1.00 1.31 H new ATOM 0 HD2 LYS A 51 -8.010 -2.166 -1.001 1.00 2.06 H new ATOM 0 HD3 LYS A 51 -7.951 -2.742 -2.655 1.00 2.06 H new ATOM 0 HE2 LYS A 51 -7.264 -4.870 -2.048 1.00 3.95 H new ATOM 0 HE3 LYS A 51 -6.296 -4.297 -0.704 1.00 3.95 H new ATOM 0 HZ1 LYS A 51 -8.200 -5.537 0.054 1.00 5.45 H new ATOM 0 HZ2 LYS A 51 -8.320 -3.920 0.558 1.00 5.45 H new ATOM 0 HZ3 LYS A 51 -9.258 -4.476 -0.744 1.00 5.45 H new ATOM 848 N GLU A 52 -4.181 1.372 -0.817 1.00 1.05 N ATOM 849 CA GLU A 52 -4.120 2.681 -1.442 1.00 1.17 C ATOM 850 C GLU A 52 -2.696 2.836 -1.953 1.00 1.17 C ATOM 851 O GLU A 52 -2.476 3.105 -3.127 1.00 1.22 O ATOM 852 CB GLU A 52 -4.492 3.777 -0.426 1.00 1.38 C ATOM 853 CG GLU A 52 -4.787 5.123 -1.098 1.00 1.59 C ATOM 854 CD GLU A 52 -6.093 5.174 -1.861 1.00 2.06 C ATOM 855 OE1 GLU A 52 -6.943 4.273 -1.684 1.00 3.02 O ATOM 856 OE2 GLU A 52 -6.309 6.194 -2.542 1.00 2.74 O ATOM 0 H GLU A 52 -4.389 1.408 0.181 1.00 1.05 H new ATOM 0 HA GLU A 52 -4.831 2.777 -2.263 1.00 1.17 H new ATOM 0 HB2 GLU A 52 -5.366 3.459 0.143 1.00 1.38 H new ATOM 0 HB3 GLU A 52 -3.676 3.901 0.286 1.00 1.38 H new ATOM 0 HG2 GLU A 52 -4.797 5.901 -0.334 1.00 1.59 H new ATOM 0 HG3 GLU A 52 -3.972 5.359 -1.782 1.00 1.59 H new ATOM 863 N ALA A 53 -1.726 2.566 -1.084 1.00 1.16 N ATOM 864 CA ALA A 53 -0.331 2.534 -1.460 1.00 1.25 C ATOM 865 C ALA A 53 -0.127 1.627 -2.673 1.00 1.19 C ATOM 866 O ALA A 53 0.504 2.015 -3.648 1.00 1.40 O ATOM 867 CB ALA A 53 0.504 2.040 -0.287 1.00 1.28 C ATOM 0 H ALA A 53 -1.894 2.364 -0.098 1.00 1.16 H new ATOM 0 HA ALA A 53 -0.012 3.542 -1.727 1.00 1.25 H new ATOM 0 HB1 ALA A 53 1.556 2.017 -0.573 1.00 1.28 H new ATOM 0 HB2 ALA A 53 0.373 2.712 0.561 1.00 1.28 H new ATOM 0 HB3 ALA A 53 0.182 1.037 -0.008 1.00 1.28 H new ATOM 873 N TYR A 54 -0.667 0.408 -2.630 1.00 1.01 N ATOM 874 CA TYR A 54 -0.565 -0.513 -3.752 1.00 1.05 C ATOM 875 C TYR A 54 -1.190 0.060 -5.032 1.00 1.10 C ATOM 876 O TYR A 54 -0.769 -0.297 -6.127 1.00 1.42 O ATOM 877 CB TYR A 54 -1.164 -1.877 -3.371 1.00 1.01 C ATOM 878 CG TYR A 54 -1.183 -2.954 -4.443 1.00 1.03 C ATOM 879 CD1 TYR A 54 -0.183 -3.010 -5.432 1.00 1.95 C ATOM 880 CD2 TYR A 54 -2.231 -3.896 -4.471 1.00 2.38 C ATOM 881 CE1 TYR A 54 -0.285 -3.923 -6.486 1.00 1.98 C ATOM 882 CE2 TYR A 54 -2.273 -4.879 -5.476 1.00 2.63 C ATOM 883 CZ TYR A 54 -1.295 -4.889 -6.484 1.00 1.61 C ATOM 884 OH TYR A 54 -1.334 -5.811 -7.486 1.00 2.03 O ATOM 0 H TYR A 54 -1.179 0.040 -1.828 1.00 1.01 H new ATOM 0 HA TYR A 54 0.491 -0.658 -3.978 1.00 1.05 H new ATOM 0 HB2 TYR A 54 -0.609 -2.262 -2.516 1.00 1.01 H new ATOM 0 HB3 TYR A 54 -2.189 -1.714 -3.038 1.00 1.01 H new ATOM 0 HD1 TYR A 54 0.666 -2.345 -5.376 1.00 1.95 H new ATOM 0 HD2 TYR A 54 -3.005 -3.863 -3.718 1.00 2.38 H new ATOM 0 HE1 TYR A 54 0.419 -3.882 -7.304 1.00 1.98 H new ATOM 0 HE2 TYR A 54 -3.055 -5.624 -5.473 1.00 2.63 H new ATOM 0 HH TYR A 54 -2.093 -6.415 -7.345 1.00 2.03 H new ATOM 894 N GLU A 55 -2.209 0.912 -4.955 1.00 1.01 N ATOM 895 CA GLU A 55 -2.734 1.558 -6.118 1.00 1.23 C ATOM 896 C GLU A 55 -1.699 2.607 -6.532 1.00 1.51 C ATOM 897 O GLU A 55 -1.025 2.453 -7.548 1.00 2.12 O ATOM 898 CB GLU A 55 -4.133 2.052 -5.744 1.00 1.37 C ATOM 899 CG GLU A 55 -4.597 3.219 -6.590 1.00 1.75 C ATOM 900 CD GLU A 55 -6.104 3.261 -6.729 1.00 2.06 C ATOM 901 OE1 GLU A 55 -6.664 2.205 -7.103 1.00 2.72 O ATOM 902 OE2 GLU A 55 -6.704 4.324 -6.461 1.00 2.74 O ATOM 0 H GLU A 55 -2.679 1.162 -4.085 1.00 1.01 H new ATOM 0 HA GLU A 55 -2.878 0.934 -7.000 1.00 1.23 H new ATOM 0 HB2 GLU A 55 -4.842 1.231 -5.849 1.00 1.37 H new ATOM 0 HB3 GLU A 55 -4.139 2.347 -4.695 1.00 1.37 H new ATOM 0 HG2 GLU A 55 -4.249 4.150 -6.143 1.00 1.75 H new ATOM 0 HG3 GLU A 55 -4.144 3.151 -7.579 1.00 1.75 H new ATOM 909 N VAL A 56 -1.523 3.629 -5.700 1.00 1.22 N ATOM 910 CA VAL A 56 -0.847 4.857 -6.053 1.00 1.29 C ATOM 911 C VAL A 56 0.613 4.579 -6.381 1.00 1.35 C ATOM 912 O VAL A 56 1.108 4.996 -7.422 1.00 1.63 O ATOM 913 CB VAL A 56 -1.013 5.860 -4.898 1.00 1.11 C ATOM 914 CG1 VAL A 56 -0.178 7.124 -5.138 1.00 1.19 C ATOM 915 CG2 VAL A 56 -2.502 6.208 -4.761 1.00 1.27 C ATOM 0 H VAL A 56 -1.859 3.618 -4.737 1.00 1.22 H new ATOM 0 HA VAL A 56 -1.288 5.294 -6.949 1.00 1.29 H new ATOM 0 HB VAL A 56 -0.654 5.409 -3.973 1.00 1.11 H new ATOM 0 HG11 VAL A 56 -0.315 7.814 -4.306 1.00 1.19 H new ATOM 0 HG12 VAL A 56 0.875 6.855 -5.216 1.00 1.19 H new ATOM 0 HG13 VAL A 56 -0.500 7.602 -6.063 1.00 1.19 H new ATOM 0 HG21 VAL A 56 -2.636 6.919 -3.946 1.00 1.27 H new ATOM 0 HG22 VAL A 56 -2.859 6.651 -5.691 1.00 1.27 H new ATOM 0 HG23 VAL A 56 -3.069 5.302 -4.549 1.00 1.27 H new ATOM 925 N LEU A 57 1.327 3.862 -5.523 1.00 1.30 N ATOM 926 CA LEU A 57 2.723 3.574 -5.806 1.00 1.50 C ATOM 927 C LEU A 57 2.902 2.647 -7.004 1.00 1.82 C ATOM 928 O LEU A 57 4.040 2.504 -7.450 1.00 2.82 O ATOM 929 CB LEU A 57 3.469 3.028 -4.590 1.00 1.53 C ATOM 930 CG LEU A 57 3.632 4.021 -3.428 1.00 1.49 C ATOM 931 CD1 LEU A 57 4.737 3.461 -2.532 1.00 1.79 C ATOM 932 CD2 LEU A 57 4.039 5.437 -3.860 1.00 1.39 C ATOM 0 H LEU A 57 0.972 3.478 -4.647 1.00 1.30 H new ATOM 0 HA LEU A 57 3.168 4.535 -6.063 1.00 1.50 H new ATOM 0 HB2 LEU A 57 2.941 2.147 -4.224 1.00 1.53 H new ATOM 0 HB3 LEU A 57 4.458 2.698 -4.907 1.00 1.53 H new ATOM 0 HG LEU A 57 2.666 4.120 -2.933 1.00 1.49 H new ATOM 0 HD11 LEU A 57 4.894 4.131 -1.687 1.00 1.79 H new ATOM 0 HD12 LEU A 57 4.445 2.477 -2.166 1.00 1.79 H new ATOM 0 HD13 LEU A 57 5.661 3.375 -3.104 1.00 1.79 H new ATOM 0 HD21 LEU A 57 4.132 6.073 -2.980 1.00 1.39 H new ATOM 0 HD22 LEU A 57 4.995 5.397 -4.382 1.00 1.39 H new ATOM 0 HD23 LEU A 57 3.279 5.847 -4.525 1.00 1.39 H new ATOM 944 N THR A 58 1.841 2.041 -7.547 1.00 1.50 N ATOM 945 CA THR A 58 1.943 1.378 -8.836 1.00 1.70 C ATOM 946 C THR A 58 1.088 2.085 -9.894 1.00 1.74 C ATOM 947 O THR A 58 0.629 1.448 -10.843 1.00 1.92 O ATOM 948 CB THR A 58 1.728 -0.140 -8.710 1.00 2.27 C ATOM 949 OG1 THR A 58 0.381 -0.521 -8.525 1.00 2.56 O ATOM 950 CG2 THR A 58 2.541 -0.728 -7.552 1.00 2.48 C ATOM 0 H THR A 58 0.918 2.000 -7.116 1.00 1.50 H new ATOM 0 HA THR A 58 2.964 1.470 -9.207 1.00 1.70 H new ATOM 0 HB THR A 58 2.065 -0.536 -9.668 1.00 2.27 H new ATOM 0 HG1 THR A 58 0.193 -0.604 -7.567 1.00 2.56 H new ATOM 0 HG21 THR A 58 2.365 -1.802 -7.492 1.00 2.48 H new ATOM 0 HG22 THR A 58 3.602 -0.543 -7.721 1.00 2.48 H new ATOM 0 HG23 THR A 58 2.235 -0.258 -6.617 1.00 2.48 H new ATOM 958 N ASP A 59 0.857 3.394 -9.750 1.00 1.92 N ATOM 959 CA ASP A 59 0.057 4.171 -10.691 1.00 2.35 C ATOM 960 C ASP A 59 0.647 5.564 -10.868 1.00 2.20 C ATOM 961 O ASP A 59 0.357 6.452 -10.076 1.00 3.12 O ATOM 962 CB ASP A 59 -1.389 4.319 -10.197 1.00 3.51 C ATOM 963 CG ASP A 59 -2.118 5.320 -11.069 1.00 4.06 C ATOM 964 OD1 ASP A 59 -1.996 5.168 -12.304 1.00 4.29 O ATOM 965 OD2 ASP A 59 -2.749 6.242 -10.524 1.00 4.89 O ATOM 0 H ASP A 59 1.223 3.943 -8.972 1.00 1.92 H new ATOM 0 HA ASP A 59 0.064 3.637 -11.641 1.00 2.35 H new ATOM 0 HB2 ASP A 59 -1.896 3.355 -10.229 1.00 3.51 H new ATOM 0 HB3 ASP A 59 -1.398 4.650 -9.158 1.00 3.51 H new ATOM 970 N SER A 60 1.419 5.789 -11.929 1.00 2.72 N ATOM 971 CA SER A 60 1.941 7.099 -12.299 1.00 3.37 C ATOM 972 C SER A 60 0.935 8.244 -12.114 1.00 2.79 C ATOM 973 O SER A 60 1.355 9.357 -11.793 1.00 3.17 O ATOM 974 CB SER A 60 2.470 7.066 -13.739 1.00 4.71 C ATOM 975 OG SER A 60 3.663 6.299 -13.778 1.00 5.76 O ATOM 0 H SER A 60 1.704 5.048 -12.569 1.00 2.72 H new ATOM 0 HA SER A 60 2.758 7.312 -11.610 1.00 3.37 H new ATOM 0 HB2 SER A 60 1.723 6.633 -14.404 1.00 4.71 H new ATOM 0 HB3 SER A 60 2.663 8.079 -14.092 1.00 4.71 H new ATOM 0 HG SER A 60 4.005 6.273 -14.696 1.00 5.76 H new ATOM 981 N GLN A 61 -0.362 8.017 -12.326 1.00 2.69 N ATOM 982 CA GLN A 61 -1.340 9.080 -12.289 1.00 3.05 C ATOM 983 C GLN A 61 -1.438 9.617 -10.862 1.00 2.62 C ATOM 984 O GLN A 61 -1.085 10.773 -10.616 1.00 2.93 O ATOM 985 CB GLN A 61 -2.656 8.573 -12.897 1.00 3.98 C ATOM 986 CG GLN A 61 -3.884 9.319 -12.379 1.00 4.82 C ATOM 987 CD GLN A 61 -5.117 9.054 -13.234 1.00 6.24 C ATOM 988 OE1 GLN A 61 -5.022 8.737 -14.417 1.00 6.98 O ATOM 989 NE2 GLN A 61 -6.305 9.205 -12.671 1.00 7.06 N ATOM 0 H GLN A 61 -0.752 7.096 -12.526 1.00 2.69 H new ATOM 0 HA GLN A 61 -1.048 9.933 -12.901 1.00 3.05 H new ATOM 0 HB2 GLN A 61 -2.610 8.672 -13.982 1.00 3.98 H new ATOM 0 HB3 GLN A 61 -2.765 7.511 -12.678 1.00 3.98 H new ATOM 0 HG2 GLN A 61 -4.084 9.017 -11.351 1.00 4.82 H new ATOM 0 HG3 GLN A 61 -3.678 10.389 -12.363 1.00 4.82 H new ATOM 0 HE21 GLN A 61 -6.374 9.468 -11.688 1.00 7.06 H new ATOM 0 HE22 GLN A 61 -7.152 9.058 -13.220 1.00 7.06 H new ATOM 998 N LYS A 62 -1.893 8.797 -9.917 1.00 2.36 N ATOM 999 CA LYS A 62 -1.953 9.247 -8.532 1.00 2.11 C ATOM 1000 C LYS A 62 -0.534 9.509 -8.026 1.00 1.63 C ATOM 1001 O LYS A 62 -0.314 10.475 -7.303 1.00 2.13 O ATOM 1002 CB LYS A 62 -2.676 8.253 -7.609 1.00 2.30 C ATOM 1003 CG LYS A 62 -4.212 8.329 -7.610 1.00 2.91 C ATOM 1004 CD LYS A 62 -4.840 7.305 -8.561 1.00 3.42 C ATOM 1005 CE LYS A 62 -6.374 7.327 -8.520 1.00 4.13 C ATOM 1006 NZ LYS A 62 -6.953 6.904 -7.225 1.00 4.31 N ATOM 0 H LYS A 62 -2.217 7.843 -10.079 1.00 2.36 H new ATOM 0 HA LYS A 62 -2.538 10.166 -8.510 1.00 2.11 H new ATOM 0 HB2 LYS A 62 -2.382 7.243 -7.894 1.00 2.30 H new ATOM 0 HB3 LYS A 62 -2.325 8.412 -6.590 1.00 2.30 H new ATOM 0 HG2 LYS A 62 -4.583 8.160 -6.599 1.00 2.91 H new ATOM 0 HG3 LYS A 62 -4.525 9.332 -7.901 1.00 2.91 H new ATOM 0 HD2 LYS A 62 -4.504 7.505 -9.578 1.00 3.42 H new ATOM 0 HD3 LYS A 62 -4.487 6.307 -8.300 1.00 3.42 H new ATOM 0 HE2 LYS A 62 -6.718 8.336 -8.746 1.00 4.13 H new ATOM 0 HE3 LYS A 62 -6.757 6.676 -9.306 1.00 4.13 H new ATOM 0 HZ1 LYS A 62 -7.969 6.717 -7.344 1.00 4.31 H new ATOM 0 HZ2 LYS A 62 -6.478 6.039 -6.898 1.00 4.31 H new ATOM 0 HZ3 LYS A 62 -6.819 7.659 -6.522 1.00 4.31 H new ATOM 1020 N ARG A 63 0.423 8.651 -8.385 1.00 1.35 N ATOM 1021 CA ARG A 63 1.791 8.706 -7.877 1.00 1.18 C ATOM 1022 C ARG A 63 2.360 10.095 -8.114 1.00 1.36 C ATOM 1023 O ARG A 63 2.929 10.675 -7.199 1.00 2.05 O ATOM 1024 CB ARG A 63 2.681 7.661 -8.559 1.00 1.69 C ATOM 1025 CG ARG A 63 3.969 7.318 -7.806 1.00 2.02 C ATOM 1026 CD ARG A 63 5.040 8.419 -7.860 1.00 2.65 C ATOM 1027 NE ARG A 63 6.382 7.828 -7.931 1.00 3.38 N ATOM 1028 CZ ARG A 63 6.950 7.072 -6.985 1.00 3.68 C ATOM 1029 NH1 ARG A 63 6.485 7.142 -5.733 1.00 4.16 N ATOM 1030 NH2 ARG A 63 7.947 6.242 -7.301 1.00 4.46 N ATOM 0 H ARG A 63 0.265 7.890 -9.045 1.00 1.35 H new ATOM 0 HA ARG A 63 1.770 8.487 -6.809 1.00 1.18 H new ATOM 0 HB2 ARG A 63 2.103 6.747 -8.695 1.00 1.69 H new ATOM 0 HB3 ARG A 63 2.944 8.023 -9.553 1.00 1.69 H new ATOM 0 HG2 ARG A 63 3.724 7.115 -6.763 1.00 2.02 H new ATOM 0 HG3 ARG A 63 4.386 6.400 -8.220 1.00 2.02 H new ATOM 0 HD2 ARG A 63 4.871 9.057 -8.728 1.00 2.65 H new ATOM 0 HD3 ARG A 63 4.962 9.054 -6.977 1.00 2.65 H new ATOM 0 HE ARG A 63 6.928 8.009 -8.773 1.00 3.38 H new ATOM 0 HH11 ARG A 63 5.708 7.765 -5.511 1.00 4.16 H new ATOM 0 HH12 ARG A 63 6.907 6.572 -5.000 1.00 4.16 H new ATOM 0 HH21 ARG A 63 8.276 6.184 -8.265 1.00 4.46 H new ATOM 0 HH22 ARG A 63 8.379 5.666 -6.579 1.00 4.46 H new ATOM 1044 N ALA A 64 2.241 10.618 -9.335 1.00 1.65 N ATOM 1045 CA ALA A 64 2.809 11.913 -9.660 1.00 1.94 C ATOM 1046 C ALA A 64 2.155 12.999 -8.819 1.00 1.83 C ATOM 1047 O ALA A 64 2.853 13.744 -8.141 1.00 2.07 O ATOM 1048 CB ALA A 64 2.678 12.200 -11.157 1.00 2.61 C ATOM 0 H ALA A 64 1.757 10.161 -10.108 1.00 1.65 H new ATOM 0 HA ALA A 64 3.873 11.903 -9.423 1.00 1.94 H new ATOM 0 HB1 ALA A 64 3.110 13.176 -11.380 1.00 2.61 H new ATOM 0 HB2 ALA A 64 3.206 11.432 -11.722 1.00 2.61 H new ATOM 0 HB3 ALA A 64 1.625 12.197 -11.437 1.00 2.61 H new ATOM 1054 N ALA A 65 0.824 13.080 -8.823 1.00 1.90 N ATOM 1055 CA ALA A 65 0.105 14.081 -8.050 1.00 2.24 C ATOM 1056 C ALA A 65 0.520 14.023 -6.575 1.00 2.45 C ATOM 1057 O ALA A 65 0.768 15.046 -5.927 1.00 2.93 O ATOM 1058 CB ALA A 65 -1.403 13.871 -8.213 1.00 2.60 C ATOM 0 H ALA A 65 0.222 12.456 -9.360 1.00 1.90 H new ATOM 0 HA ALA A 65 0.358 15.074 -8.423 1.00 2.24 H new ATOM 0 HB1 ALA A 65 -1.940 14.622 -7.633 1.00 2.60 H new ATOM 0 HB2 ALA A 65 -1.672 13.965 -9.265 1.00 2.60 H new ATOM 0 HB3 ALA A 65 -1.672 12.877 -7.857 1.00 2.60 H new ATOM 1064 N TYR A 66 0.597 12.808 -6.039 1.00 2.32 N ATOM 1065 CA TYR A 66 0.956 12.583 -4.657 1.00 2.83 C ATOM 1066 C TYR A 66 2.428 12.911 -4.415 1.00 2.95 C ATOM 1067 O TYR A 66 2.750 13.470 -3.377 1.00 3.57 O ATOM 1068 CB TYR A 66 0.593 11.164 -4.209 1.00 2.99 C ATOM 1069 CG TYR A 66 0.287 11.094 -2.727 1.00 3.93 C ATOM 1070 CD1 TYR A 66 1.329 11.018 -1.785 1.00 3.88 C ATOM 1071 CD2 TYR A 66 -1.038 11.269 -2.287 1.00 5.68 C ATOM 1072 CE1 TYR A 66 1.043 11.113 -0.412 1.00 4.86 C ATOM 1073 CE2 TYR A 66 -1.320 11.371 -0.915 1.00 6.60 C ATOM 1074 CZ TYR A 66 -0.279 11.286 0.021 1.00 5.94 C ATOM 1075 OH TYR A 66 -0.571 11.286 1.351 1.00 7.03 O ATOM 0 H TYR A 66 0.409 11.952 -6.561 1.00 2.32 H new ATOM 0 HA TYR A 66 0.371 13.264 -4.039 1.00 2.83 H new ATOM 0 HB2 TYR A 66 -0.272 10.816 -4.774 1.00 2.99 H new ATOM 0 HB3 TYR A 66 1.417 10.489 -4.441 1.00 2.99 H new ATOM 0 HD1 TYR A 66 2.348 10.887 -2.117 1.00 3.88 H new ATOM 0 HD2 TYR A 66 -1.841 11.325 -3.007 1.00 5.68 H new ATOM 0 HE1 TYR A 66 1.843 11.053 0.311 1.00 4.86 H new ATOM 0 HE2 TYR A 66 -2.337 11.515 -0.581 1.00 6.60 H new ATOM 0 HH TYR A 66 0.182 10.907 1.851 1.00 7.03 H new ATOM 1085 N ASP A 67 3.339 12.622 -5.343 1.00 2.53 N ATOM 1086 CA ASP A 67 4.722 13.055 -5.189 1.00 2.93 C ATOM 1087 C ASP A 67 4.726 14.579 -5.097 1.00 3.42 C ATOM 1088 O ASP A 67 5.296 15.169 -4.178 1.00 4.24 O ATOM 1089 CB ASP A 67 5.569 12.554 -6.371 1.00 2.71 C ATOM 1090 CG ASP A 67 6.992 13.077 -6.372 1.00 3.50 C ATOM 1091 OD1 ASP A 67 7.439 13.661 -5.362 1.00 4.53 O ATOM 1092 OD2 ASP A 67 7.669 12.894 -7.405 1.00 4.00 O ATOM 0 H ASP A 67 3.146 12.098 -6.196 1.00 2.53 H new ATOM 0 HA ASP A 67 5.162 12.637 -4.283 1.00 2.93 H new ATOM 0 HB2 ASP A 67 5.593 11.464 -6.352 1.00 2.71 H new ATOM 0 HB3 ASP A 67 5.084 12.846 -7.302 1.00 2.71 H new ATOM 1097 N GLN A 68 4.057 15.219 -6.052 1.00 3.08 N ATOM 1098 CA GLN A 68 4.104 16.632 -6.305 1.00 3.45 C ATOM 1099 C GLN A 68 3.681 17.415 -5.067 1.00 3.98 C ATOM 1100 O GLN A 68 4.306 18.427 -4.748 1.00 4.46 O ATOM 1101 CB GLN A 68 3.159 16.924 -7.479 1.00 3.41 C ATOM 1102 CG GLN A 68 3.903 17.402 -8.726 1.00 3.22 C ATOM 1103 CD GLN A 68 3.142 18.499 -9.442 1.00 4.08 C ATOM 1104 OE1 GLN A 68 3.678 19.590 -9.617 1.00 4.46 O ATOM 1105 NE2 GLN A 68 1.905 18.259 -9.848 1.00 5.24 N ATOM 0 H GLN A 68 3.438 14.728 -6.697 1.00 3.08 H new ATOM 0 HA GLN A 68 5.121 16.940 -6.550 1.00 3.45 H new ATOM 0 HB2 GLN A 68 2.595 16.023 -7.720 1.00 3.41 H new ATOM 0 HB3 GLN A 68 2.436 17.682 -7.179 1.00 3.41 H new ATOM 0 HG2 GLN A 68 4.890 17.768 -8.444 1.00 3.22 H new ATOM 0 HG3 GLN A 68 4.056 16.562 -9.404 1.00 3.22 H new ATOM 0 HE21 GLN A 68 1.485 17.343 -9.689 1.00 5.24 H new ATOM 0 HE22 GLN A 68 1.372 18.990 -10.320 1.00 5.24 H new ATOM 1114 N TYR A 69 2.593 16.976 -4.428 1.00 4.15 N ATOM 1115 CA TYR A 69 1.947 17.734 -3.362 1.00 4.91 C ATOM 1116 C TYR A 69 1.623 16.914 -2.120 1.00 5.06 C ATOM 1117 O TYR A 69 0.977 17.424 -1.200 1.00 5.95 O ATOM 1118 CB TYR A 69 0.692 18.409 -3.930 1.00 5.80 C ATOM 1119 CG TYR A 69 0.925 19.883 -4.154 1.00 6.46 C ATOM 1120 CD1 TYR A 69 0.930 20.737 -3.037 1.00 7.57 C ATOM 1121 CD2 TYR A 69 1.394 20.349 -5.396 1.00 6.42 C ATOM 1122 CE1 TYR A 69 1.380 22.058 -3.164 1.00 8.50 C ATOM 1123 CE2 TYR A 69 1.826 21.678 -5.527 1.00 7.33 C ATOM 1124 CZ TYR A 69 1.810 22.530 -4.413 1.00 8.31 C ATOM 1125 OH TYR A 69 2.230 23.816 -4.550 1.00 9.45 O ATOM 0 H TYR A 69 2.139 16.087 -4.637 1.00 4.15 H new ATOM 0 HA TYR A 69 2.660 18.483 -3.016 1.00 4.91 H new ATOM 0 HB2 TYR A 69 0.414 17.934 -4.871 1.00 5.80 H new ATOM 0 HB3 TYR A 69 -0.143 18.269 -3.243 1.00 5.80 H new ATOM 0 HD1 TYR A 69 0.586 20.374 -2.080 1.00 7.57 H new ATOM 0 HD2 TYR A 69 1.422 19.685 -6.247 1.00 6.42 H new ATOM 0 HE1 TYR A 69 1.396 22.710 -2.303 1.00 8.50 H new ATOM 0 HE2 TYR A 69 2.170 22.044 -6.483 1.00 7.33 H new ATOM 0 HH TYR A 69 2.494 23.977 -5.480 1.00 9.45 H new ATOM 1135 N GLY A 70 2.021 15.647 -2.068 1.00 4.54 N ATOM 1136 CA GLY A 70 1.780 14.771 -0.931 1.00 5.06 C ATOM 1137 C GLY A 70 0.309 14.701 -0.575 1.00 5.84 C ATOM 1138 O GLY A 70 -0.043 14.669 0.600 1.00 7.03 O ATOM 0 H GLY A 70 2.528 15.194 -2.828 1.00 4.54 H new ATOM 0 HA2 GLY A 70 2.146 13.770 -1.159 1.00 5.06 H new ATOM 0 HA3 GLY A 70 2.345 15.129 -0.071 1.00 5.06 H new ATOM 1142 N HIS A 71 -0.543 14.821 -1.578 1.00 5.63 N ATOM 1143 CA HIS A 71 -1.987 14.822 -1.420 1.00 6.70 C ATOM 1144 C HIS A 71 -2.648 14.607 -2.777 1.00 7.45 C ATOM 1145 O HIS A 71 -3.135 13.515 -3.055 1.00 8.82 O ATOM 1146 CB HIS A 71 -2.487 16.099 -0.714 1.00 6.95 C ATOM 1147 CG HIS A 71 -3.891 15.956 -0.180 1.00 8.14 C ATOM 1148 ND1 HIS A 71 -4.992 16.701 -0.539 1.00 8.82 N ATOM 1149 CD2 HIS A 71 -4.272 15.134 0.846 1.00 9.15 C ATOM 1150 CE1 HIS A 71 -6.014 16.313 0.240 1.00 10.08 C ATOM 1151 NE2 HIS A 71 -5.621 15.381 1.127 1.00 10.32 N ATOM 0 H HIS A 71 -0.243 14.923 -2.548 1.00 5.63 H new ATOM 0 HA HIS A 71 -2.272 13.996 -0.768 1.00 6.70 H new ATOM 0 HB2 HIS A 71 -1.813 16.343 0.107 1.00 6.95 H new ATOM 0 HB3 HIS A 71 -2.452 16.934 -1.414 1.00 6.95 H new ATOM 0 HD2 HIS A 71 -3.641 14.418 1.352 1.00 9.15 H new ATOM 0 HE1 HIS A 71 -7.020 16.699 0.165 1.00 10.08 H new ATOM 0 HE2 HIS A 71 -6.188 14.945 1.854 1.00 10.32 H new ATOM 1159 N ALA A 72 -2.688 15.646 -3.614 1.00 6.97 N ATOM 1160 CA ALA A 72 -3.508 15.612 -4.820 1.00 8.07 C ATOM 1161 C ALA A 72 -3.155 16.671 -5.848 1.00 7.15 C ATOM 1162 O ALA A 72 -3.866 16.775 -6.829 1.00 8.31 O ATOM 1163 CB ALA A 72 -4.980 15.758 -4.418 1.00 9.91 C ATOM 0 H ALA A 72 -2.166 16.512 -3.478 1.00 6.97 H new ATOM 0 HA ALA A 72 -3.314 14.654 -5.303 1.00 8.07 H new ATOM 0 HB1 ALA A 72 -5.605 15.734 -5.311 1.00 9.91 H new ATOM 0 HB2 ALA A 72 -5.260 14.938 -3.757 1.00 9.91 H new ATOM 0 HB3 ALA A 72 -5.123 16.706 -3.900 1.00 9.91 H new ATOM 1169 N ALA A 73 -2.109 17.473 -5.645 1.00 5.44 N ATOM 1170 CA ALA A 73 -1.683 18.513 -6.593 1.00 5.00 C ATOM 1171 C ALA A 73 -2.886 19.317 -7.082 1.00 6.05 C ATOM 1172 O ALA A 73 -3.007 19.650 -8.259 1.00 6.75 O ATOM 1173 CB ALA A 73 -0.894 17.881 -7.744 1.00 4.30 C ATOM 0 H ALA A 73 -1.525 17.421 -4.810 1.00 5.44 H new ATOM 0 HA ALA A 73 -1.018 19.214 -6.089 1.00 5.00 H new ATOM 0 HB1 ALA A 73 -0.582 18.658 -8.442 1.00 4.30 H new ATOM 0 HB2 ALA A 73 -0.014 17.375 -7.347 1.00 4.30 H new ATOM 0 HB3 ALA A 73 -1.524 17.159 -8.263 1.00 4.30 H new ATOM 1179 N PHE A 74 -3.792 19.561 -6.138 1.00 6.63 N ATOM 1180 CA PHE A 74 -5.095 20.145 -6.318 1.00 7.96 C ATOM 1181 C PHE A 74 -5.736 19.755 -7.655 1.00 8.58 C ATOM 1182 O PHE A 74 -6.125 20.612 -8.442 1.00 9.16 O ATOM 1183 CB PHE A 74 -4.998 21.643 -6.042 1.00 8.55 C ATOM 1184 CG PHE A 74 -4.029 21.997 -4.927 1.00 8.94 C ATOM 1185 CD1 PHE A 74 -4.283 21.558 -3.614 1.00 9.81 C ATOM 1186 CD2 PHE A 74 -2.778 22.552 -5.241 1.00 9.05 C ATOM 1187 CE1 PHE A 74 -3.298 21.691 -2.619 1.00 10.82 C ATOM 1188 CE2 PHE A 74 -1.804 22.716 -4.243 1.00 10.12 C ATOM 1189 CZ PHE A 74 -2.059 22.270 -2.934 1.00 11.01 C ATOM 0 H PHE A 74 -3.609 19.335 -5.160 1.00 6.63 H new ATOM 0 HA PHE A 74 -5.799 19.734 -5.594 1.00 7.96 H new ATOM 0 HB2 PHE A 74 -4.689 22.152 -6.955 1.00 8.55 H new ATOM 0 HB3 PHE A 74 -5.988 22.021 -5.785 1.00 8.55 H new ATOM 0 HD1 PHE A 74 -5.238 21.117 -3.370 1.00 9.81 H new ATOM 0 HD2 PHE A 74 -2.564 22.854 -6.255 1.00 9.05 H new ATOM 0 HE1 PHE A 74 -3.495 21.348 -1.614 1.00 10.82 H new ATOM 0 HE2 PHE A 74 -0.860 23.184 -4.480 1.00 10.12 H new ATOM 0 HZ PHE A 74 -1.301 22.373 -2.171 1.00 11.01 H new ATOM 1199 N GLU A 75 -5.900 18.450 -7.868 1.00 9.21 N ATOM 1200 CA GLU A 75 -6.445 17.785 -9.051 1.00 10.74 C ATOM 1201 C GLU A 75 -7.980 17.942 -9.158 1.00 12.11 C ATOM 1202 O GLU A 75 -8.630 17.093 -9.750 1.00 13.69 O ATOM 1203 CB GLU A 75 -5.928 16.331 -9.064 1.00 11.28 C ATOM 1204 CG GLU A 75 -5.860 15.591 -10.403 1.00 12.49 C ATOM 1205 CD GLU A 75 -7.048 14.691 -10.629 1.00 14.23 C ATOM 1206 OE1 GLU A 75 -7.142 13.684 -9.894 1.00 15.00 O ATOM 1207 OE2 GLU A 75 -7.856 14.976 -11.536 1.00 15.06 O ATOM 0 H GLU A 75 -5.631 17.772 -7.155 1.00 9.21 H new ATOM 0 HA GLU A 75 -6.090 18.266 -9.962 1.00 10.74 H new ATOM 0 HB2 GLU A 75 -4.926 16.332 -8.635 1.00 11.28 H new ATOM 0 HB3 GLU A 75 -6.561 15.748 -8.395 1.00 11.28 H new ATOM 0 HG2 GLU A 75 -5.800 16.318 -11.213 1.00 12.49 H new ATOM 0 HG3 GLU A 75 -4.947 14.997 -10.440 1.00 12.49 H new ATOM 1214 N GLN A 76 -8.563 18.902 -8.429 1.00 11.82 N ATOM 1215 CA GLN A 76 -9.971 19.195 -8.226 1.00 13.15 C ATOM 1216 C GLN A 76 -10.947 18.292 -8.995 1.00 14.76 C ATOM 1217 O GLN A 76 -11.704 18.827 -9.833 1.00 15.06 O ATOM 1218 CB GLN A 76 -10.198 20.680 -8.536 1.00 13.11 C ATOM 1219 CG GLN A 76 -9.183 21.728 -8.051 1.00 12.51 C ATOM 1220 CD GLN A 76 -8.978 21.784 -6.538 1.00 12.32 C ATOM 1221 OE1 GLN A 76 -8.545 20.697 -5.910 1.00 12.67 O flip ATOM 1222 NE2 GLN A 76 -9.229 22.813 -5.913 1.00 12.17 N flip ATOM 1223 OXT GLN A 76 -11.296 17.233 -8.435 1.00 15.97 O ATOM 0 H GLN A 76 -7.984 19.563 -7.911 1.00 11.82 H new ATOM 0 HA GLN A 76 -10.201 18.974 -7.184 1.00 13.15 H new ATOM 0 HB2 GLN A 76 -10.273 20.778 -9.619 1.00 13.11 H new ATOM 0 HB3 GLN A 76 -11.169 20.953 -8.123 1.00 13.11 H new ATOM 0 HG2 GLN A 76 -8.222 21.526 -8.524 1.00 12.51 H new ATOM 0 HG3 GLN A 76 -9.507 22.710 -8.394 1.00 12.51 H new ATOM 0 HE21 GLN A 76 -9.561 23.641 -6.407 1.00 12.17 H new ATOM 0 HE22 GLN A 76 -9.105 22.838 -4.901 1.00 12.17 H new TER 1232 GLN A 76