USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -1.31 K(o=-1.7,f=-4.9!) USER MOD Set 1.2: A 63 HIS : no HD1:sc= -0.383 K(o=-1.7,f=-3.5) USER MOD Set 2.1: A 26 HIS : no HE2:sc= -2.23 K(o=-2.3,f=-6) USER MOD Set 2.2: A 30 TYR OH : rot 180:sc= -0.032 USER MOD Set 3.1: A 15 HIS : no HD1:sc= -3.62 K(o=-3.4,f=-7.2!) USER MOD Set 3.2: A 20 SER OG : rot 150:sc= 0.181 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00402 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.273 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.791 X(o=-0.79,f=-0.66) USER MOD Single : A 17 HIS : no HD1:sc= -1.02 K(o=-1,f=-0.27) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -130:sc= -1.38! USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 92:sc= 1.2 USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.123) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.767 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= -0.293 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 80:sc= 1.25 USER MOD Single : A 72 LYS NZ :NH3+ -167:sc= -1.19 (180deg=-1.26) USER MOD Single : A 73 THR OG1 : rot -49:sc= 0.0083 USER MOD Single : A 80 HIS : no HD1:sc= -1.04 X(o=-1,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.438 -1.893 0.225 1.00 1.17 N ATOM 66 CA LYS A 5 -14.014 -0.900 -0.661 1.00 0.76 C ATOM 67 C LYS A 5 -13.934 -1.353 -2.118 1.00 0.96 C ATOM 68 O LYS A 5 -14.412 -0.620 -2.971 1.00 1.93 O ATOM 69 CB LYS A 5 -13.285 0.426 -0.465 1.00 1.12 C ATOM 70 CG LYS A 5 -14.078 1.673 -0.873 1.00 1.89 C ATOM 71 CD LYS A 5 -15.074 2.097 0.212 1.00 1.81 C ATOM 72 CE LYS A 5 -16.493 1.625 -0.118 1.00 3.14 C ATOM 73 NZ LYS A 5 -17.412 2.773 -0.267 1.00 3.87 N ATOM 0 HA LYS A 5 -15.069 -0.772 -0.417 1.00 0.76 H new ATOM 0 HB2 LYS A 5 -13.008 0.518 0.585 1.00 1.12 H new ATOM 0 HB3 LYS A 5 -12.358 0.401 -1.038 1.00 1.12 H new ATOM 0 HG2 LYS A 5 -13.388 2.493 -1.073 1.00 1.89 H new ATOM 0 HG3 LYS A 5 -14.614 1.475 -1.801 1.00 1.89 H new ATOM 0 HD2 LYS A 5 -14.766 1.684 1.173 1.00 1.81 H new ATOM 0 HD3 LYS A 5 -15.064 3.182 0.313 1.00 1.81 H new ATOM 0 HE2 LYS A 5 -16.481 1.042 -1.039 1.00 3.14 H new ATOM 0 HE3 LYS A 5 -16.854 0.966 0.672 1.00 3.14 H new ATOM 0 HZ1 LYS A 5 -18.367 2.427 -0.490 1.00 3.87 H new ATOM 0 HZ2 LYS A 5 -17.439 3.314 0.621 1.00 3.87 H new ATOM 0 HZ3 LYS A 5 -17.078 3.388 -1.037 1.00 3.87 H new ATOM 87 N TYR A 6 -13.371 -2.544 -2.380 1.00 0.76 N ATOM 88 CA TYR A 6 -13.188 -3.147 -3.685 1.00 0.73 C ATOM 89 C TYR A 6 -12.773 -2.119 -4.738 1.00 0.66 C ATOM 90 O TYR A 6 -13.622 -1.570 -5.431 1.00 0.80 O ATOM 91 CB TYR A 6 -14.471 -3.880 -4.082 1.00 0.87 C ATOM 92 CG TYR A 6 -14.715 -5.181 -3.345 1.00 0.98 C ATOM 93 CD1 TYR A 6 -13.852 -6.275 -3.554 1.00 2.06 C ATOM 94 CD2 TYR A 6 -15.828 -5.319 -2.492 1.00 2.09 C ATOM 95 CE1 TYR A 6 -14.121 -7.517 -2.951 1.00 2.19 C ATOM 96 CE2 TYR A 6 -16.109 -6.559 -1.894 1.00 2.36 C ATOM 97 CZ TYR A 6 -15.270 -7.670 -2.140 1.00 1.65 C ATOM 98 OH TYR A 6 -15.586 -8.881 -1.605 1.00 2.09 O ATOM 0 H TYR A 6 -13.014 -3.138 -1.632 1.00 0.76 H new ATOM 0 HA TYR A 6 -12.370 -3.866 -3.629 1.00 0.73 H new ATOM 0 HB2 TYR A 6 -15.319 -3.217 -3.910 1.00 0.87 H new ATOM 0 HB3 TYR A 6 -14.439 -4.086 -5.152 1.00 0.87 H new ATOM 0 HD1 TYR A 6 -12.980 -6.159 -4.180 1.00 2.06 H new ATOM 0 HD2 TYR A 6 -16.466 -4.470 -2.297 1.00 2.09 H new ATOM 0 HE1 TYR A 6 -13.453 -8.351 -3.107 1.00 2.19 H new ATOM 0 HE2 TYR A 6 -16.967 -6.664 -1.246 1.00 2.36 H new ATOM 0 HH TYR A 6 -16.406 -8.801 -1.075 1.00 2.09 H new ATOM 108 N TYR A 7 -11.474 -1.862 -4.899 1.00 0.54 N ATOM 109 CA TYR A 7 -10.999 -0.892 -5.854 1.00 0.53 C ATOM 110 C TYR A 7 -10.482 -1.604 -7.098 1.00 0.56 C ATOM 111 O TYR A 7 -10.022 -2.745 -7.036 1.00 0.59 O ATOM 112 CB TYR A 7 -9.910 -0.090 -5.154 1.00 0.50 C ATOM 113 CG TYR A 7 -10.457 1.019 -4.286 1.00 0.54 C ATOM 114 CD1 TYR A 7 -11.090 2.118 -4.893 1.00 2.00 C ATOM 115 CD2 TYR A 7 -10.344 0.961 -2.888 1.00 1.82 C ATOM 116 CE1 TYR A 7 -11.573 3.183 -4.115 1.00 2.07 C ATOM 117 CE2 TYR A 7 -10.825 2.024 -2.104 1.00 1.84 C ATOM 118 CZ TYR A 7 -11.417 3.150 -2.715 1.00 0.78 C ATOM 119 OH TYR A 7 -11.773 4.234 -1.968 1.00 0.96 O ATOM 0 H TYR A 7 -10.735 -2.324 -4.369 1.00 0.54 H new ATOM 0 HA TYR A 7 -11.791 -0.222 -6.188 1.00 0.53 H new ATOM 0 HB2 TYR A 7 -9.310 -0.762 -4.540 1.00 0.50 H new ATOM 0 HB3 TYR A 7 -9.244 0.338 -5.903 1.00 0.50 H new ATOM 0 HD1 TYR A 7 -11.206 2.143 -5.966 1.00 2.00 H new ATOM 0 HD2 TYR A 7 -9.889 0.103 -2.416 1.00 1.82 H new ATOM 0 HE1 TYR A 7 -12.061 4.023 -4.587 1.00 2.07 H new ATOM 0 HE2 TYR A 7 -10.741 1.979 -1.028 1.00 1.84 H new ATOM 0 HH TYR A 7 -11.603 4.049 -1.021 1.00 0.96 H new ATOM 129 N THR A 8 -10.566 -0.933 -8.241 1.00 0.59 N ATOM 130 CA THR A 8 -10.077 -1.462 -9.501 1.00 0.67 C ATOM 131 C THR A 8 -8.642 -1.008 -9.664 1.00 0.64 C ATOM 132 O THR A 8 -8.294 0.069 -9.177 1.00 0.62 O ATOM 133 CB THR A 8 -10.914 -0.899 -10.654 1.00 0.78 C ATOM 134 OG1 THR A 8 -10.951 0.505 -10.540 1.00 0.88 O ATOM 135 CG2 THR A 8 -12.331 -1.452 -10.581 1.00 0.84 C ATOM 0 H THR A 8 -10.978 -0.003 -8.316 1.00 0.59 H new ATOM 0 HA THR A 8 -10.145 -2.550 -9.509 1.00 0.67 H new ATOM 0 HB THR A 8 -10.470 -1.186 -11.607 1.00 0.78 H new ATOM 0 HG1 THR A 8 -11.483 0.879 -11.273 1.00 0.88 H new ATOM 0 HG21 THR A 8 -12.922 -1.048 -11.403 1.00 0.84 H new ATOM 0 HG22 THR A 8 -12.302 -2.539 -10.655 1.00 0.84 H new ATOM 0 HG23 THR A 8 -12.785 -1.165 -9.633 1.00 0.84 H new ATOM 143 N LEU A 9 -7.833 -1.788 -10.396 1.00 0.67 N ATOM 144 CA LEU A 9 -6.435 -1.465 -10.660 1.00 0.68 C ATOM 145 C LEU A 9 -6.280 -0.011 -11.087 1.00 0.65 C ATOM 146 O LEU A 9 -5.279 0.602 -10.742 1.00 0.73 O ATOM 147 CB LEU A 9 -5.797 -2.380 -11.718 1.00 0.79 C ATOM 148 CG LEU A 9 -5.868 -3.890 -11.440 1.00 0.89 C ATOM 149 CD1 LEU A 9 -5.579 -4.208 -9.975 1.00 0.98 C ATOM 150 CD2 LEU A 9 -7.230 -4.477 -11.820 1.00 1.06 C ATOM 0 H LEU A 9 -8.138 -2.664 -10.821 1.00 0.67 H new ATOM 0 HA LEU A 9 -5.908 -1.630 -9.720 1.00 0.68 H new ATOM 0 HB2 LEU A 9 -6.279 -2.185 -12.676 1.00 0.79 H new ATOM 0 HB3 LEU A 9 -4.749 -2.100 -11.826 1.00 0.79 H new ATOM 0 HG LEU A 9 -5.100 -4.349 -12.063 1.00 0.89 H new ATOM 0 HD11 LEU A 9 -5.639 -5.285 -9.818 1.00 0.98 H new ATOM 0 HD12 LEU A 9 -4.579 -3.858 -9.717 1.00 0.98 H new ATOM 0 HD13 LEU A 9 -6.313 -3.708 -9.343 1.00 0.98 H new ATOM 0 HD21 LEU A 9 -7.238 -5.546 -11.608 1.00 1.06 H new ATOM 0 HD22 LEU A 9 -8.012 -3.986 -11.241 1.00 1.06 H new ATOM 0 HD23 LEU A 9 -7.411 -4.317 -12.883 1.00 1.06 H new ATOM 162 N GLU A 10 -7.266 0.532 -11.811 1.00 0.68 N ATOM 163 CA GLU A 10 -7.383 1.952 -12.107 1.00 0.76 C ATOM 164 C GLU A 10 -7.263 2.793 -10.849 1.00 0.76 C ATOM 165 O GLU A 10 -6.245 3.453 -10.706 1.00 1.03 O ATOM 166 CB GLU A 10 -8.673 2.238 -12.878 1.00 1.01 C ATOM 167 CG GLU A 10 -8.341 2.318 -14.371 1.00 1.29 C ATOM 168 CD GLU A 10 -9.530 1.899 -15.228 1.00 1.70 C ATOM 169 OE1 GLU A 10 -9.790 0.676 -15.242 1.00 2.54 O ATOM 170 OE2 GLU A 10 -10.128 2.788 -15.873 1.00 2.74 O ATOM 0 H GLU A 10 -8.020 -0.024 -12.214 1.00 0.68 H new ATOM 0 HA GLU A 10 -6.551 2.238 -12.750 1.00 0.76 H new ATOM 0 HB2 GLU A 10 -9.406 1.452 -12.695 1.00 1.01 H new ATOM 0 HB3 GLU A 10 -9.117 3.174 -12.538 1.00 1.01 H new ATOM 0 HG2 GLU A 10 -8.048 3.336 -14.626 1.00 1.29 H new ATOM 0 HG3 GLU A 10 -7.488 1.676 -14.591 1.00 1.29 H new ATOM 177 N GLU A 11 -8.232 2.791 -9.933 1.00 0.76 N ATOM 178 CA GLU A 11 -8.214 3.703 -8.803 1.00 0.81 C ATOM 179 C GLU A 11 -6.876 3.638 -8.082 1.00 0.69 C ATOM 180 O GLU A 11 -6.243 4.654 -7.816 1.00 0.76 O ATOM 181 CB GLU A 11 -9.357 3.371 -7.844 1.00 0.94 C ATOM 182 CG GLU A 11 -10.721 3.259 -8.526 1.00 1.34 C ATOM 183 CD GLU A 11 -10.885 4.258 -9.674 1.00 2.00 C ATOM 184 OE1 GLU A 11 -10.696 5.469 -9.414 1.00 1.75 O ATOM 185 OE2 GLU A 11 -11.142 3.786 -10.804 1.00 3.53 O ATOM 0 H GLU A 11 -9.037 2.165 -9.957 1.00 0.76 H new ATOM 0 HA GLU A 11 -8.351 4.719 -9.173 1.00 0.81 H new ATOM 0 HB2 GLU A 11 -9.135 2.430 -7.340 1.00 0.94 H new ATOM 0 HB3 GLU A 11 -9.408 4.141 -7.074 1.00 0.94 H new ATOM 0 HG2 GLU A 11 -10.851 2.246 -8.908 1.00 1.34 H new ATOM 0 HG3 GLU A 11 -11.507 3.425 -7.789 1.00 1.34 H new ATOM 192 N ILE A 12 -6.378 2.427 -7.858 1.00 0.54 N ATOM 193 CA ILE A 12 -5.113 2.234 -7.172 1.00 0.46 C ATOM 194 C ILE A 12 -3.971 2.906 -7.944 1.00 0.50 C ATOM 195 O ILE A 12 -3.176 3.663 -7.381 1.00 0.53 O ATOM 196 CB ILE A 12 -4.902 0.731 -7.012 1.00 0.40 C ATOM 197 CG1 ILE A 12 -6.056 0.145 -6.181 1.00 0.39 C ATOM 198 CG2 ILE A 12 -3.595 0.392 -6.326 1.00 0.61 C ATOM 199 CD1 ILE A 12 -6.723 -1.003 -6.919 1.00 0.69 C ATOM 0 H ILE A 12 -6.837 1.562 -8.145 1.00 0.54 H new ATOM 0 HA ILE A 12 -5.126 2.702 -6.187 1.00 0.46 H new ATOM 0 HB ILE A 12 -4.873 0.302 -8.014 1.00 0.40 H new ATOM 0 HG12 ILE A 12 -5.677 -0.205 -5.221 1.00 0.39 H new ATOM 0 HG13 ILE A 12 -6.790 0.923 -5.970 1.00 0.39 H new ATOM 0 HG21 ILE A 12 -3.499 -0.690 -6.240 1.00 0.61 H new ATOM 0 HG22 ILE A 12 -2.764 0.784 -6.912 1.00 0.61 H new ATOM 0 HG23 ILE A 12 -3.580 0.838 -5.331 1.00 0.61 H new ATOM 0 HD11 ILE A 12 -7.536 -1.402 -6.312 1.00 0.69 H new ATOM 0 HD12 ILE A 12 -7.121 -0.643 -7.868 1.00 0.69 H new ATOM 0 HD13 ILE A 12 -5.991 -1.789 -7.107 1.00 0.69 H new ATOM 211 N LYS A 13 -3.912 2.666 -9.255 1.00 0.56 N ATOM 212 CA LYS A 13 -2.911 3.236 -10.149 1.00 0.67 C ATOM 213 C LYS A 13 -3.279 4.673 -10.555 1.00 0.74 C ATOM 214 O LYS A 13 -2.554 5.293 -11.328 1.00 1.04 O ATOM 215 CB LYS A 13 -2.637 2.257 -11.307 1.00 0.97 C ATOM 216 CG LYS A 13 -3.558 2.409 -12.521 1.00 1.78 C ATOM 217 CD LYS A 13 -3.805 1.091 -13.276 1.00 1.74 C ATOM 218 CE LYS A 13 -3.540 1.291 -14.764 1.00 2.62 C ATOM 219 NZ LYS A 13 -4.381 0.402 -15.603 1.00 3.41 N ATOM 0 H LYS A 13 -4.575 2.056 -9.732 1.00 0.56 H new ATOM 0 HA LYS A 13 -1.957 3.353 -9.636 1.00 0.67 H new ATOM 0 HB2 LYS A 13 -1.606 2.387 -11.635 1.00 0.97 H new ATOM 0 HB3 LYS A 13 -2.726 1.238 -10.929 1.00 0.97 H new ATOM 0 HG2 LYS A 13 -4.515 2.814 -12.192 1.00 1.78 H new ATOM 0 HG3 LYS A 13 -3.123 3.135 -13.208 1.00 1.78 H new ATOM 0 HD2 LYS A 13 -3.155 0.309 -12.883 1.00 1.74 H new ATOM 0 HD3 LYS A 13 -4.832 0.760 -13.121 1.00 1.74 H new ATOM 0 HE2 LYS A 13 -3.733 2.330 -15.030 1.00 2.62 H new ATOM 0 HE3 LYS A 13 -2.488 1.099 -14.974 1.00 2.62 H new ATOM 0 HZ1 LYS A 13 -4.169 0.570 -16.607 1.00 3.41 H new ATOM 0 HZ2 LYS A 13 -4.179 -0.591 -15.368 1.00 3.41 H new ATOM 0 HZ3 LYS A 13 -5.385 0.603 -15.423 1.00 3.41 H new ATOM 233 N LYS A 14 -4.355 5.233 -9.989 1.00 0.67 N ATOM 234 CA LYS A 14 -4.856 6.582 -10.222 1.00 0.77 C ATOM 235 C LYS A 14 -4.553 7.492 -9.031 1.00 0.75 C ATOM 236 O LYS A 14 -4.859 8.681 -9.080 1.00 1.02 O ATOM 237 CB LYS A 14 -6.371 6.501 -10.488 1.00 0.89 C ATOM 238 CG LYS A 14 -6.974 7.813 -10.990 1.00 1.11 C ATOM 239 CD LYS A 14 -7.780 8.534 -9.904 1.00 2.49 C ATOM 240 CE LYS A 14 -7.614 10.038 -10.111 1.00 3.83 C ATOM 241 NZ LYS A 14 -8.696 10.801 -9.459 1.00 4.95 N ATOM 0 H LYS A 14 -4.929 4.722 -9.318 1.00 0.67 H new ATOM 0 HA LYS A 14 -4.356 7.015 -11.088 1.00 0.77 H new ATOM 0 HB2 LYS A 14 -6.561 5.719 -11.223 1.00 0.89 H new ATOM 0 HB3 LYS A 14 -6.878 6.206 -9.569 1.00 0.89 H new ATOM 0 HG2 LYS A 14 -6.176 8.467 -11.341 1.00 1.11 H new ATOM 0 HG3 LYS A 14 -7.619 7.610 -11.845 1.00 1.11 H new ATOM 0 HD2 LYS A 14 -8.832 8.255 -9.963 1.00 2.49 H new ATOM 0 HD3 LYS A 14 -7.428 8.245 -8.914 1.00 2.49 H new ATOM 0 HE2 LYS A 14 -6.652 10.357 -9.710 1.00 3.83 H new ATOM 0 HE3 LYS A 14 -7.604 10.260 -11.178 1.00 3.83 H new ATOM 0 HZ1 LYS A 14 -8.550 11.818 -9.621 1.00 4.95 H new ATOM 0 HZ2 LYS A 14 -9.612 10.515 -9.859 1.00 4.95 H new ATOM 0 HZ3 LYS A 14 -8.689 10.609 -8.437 1.00 4.95 H new ATOM 255 N HIS A 15 -3.974 6.958 -7.951 1.00 0.63 N ATOM 256 CA HIS A 15 -3.492 7.774 -6.855 1.00 0.83 C ATOM 257 C HIS A 15 -2.021 8.095 -7.118 1.00 1.28 C ATOM 258 O HIS A 15 -1.714 8.728 -8.115 1.00 2.90 O ATOM 259 CB HIS A 15 -3.786 7.048 -5.541 1.00 1.03 C ATOM 260 CG HIS A 15 -5.267 6.992 -5.265 1.00 0.96 C ATOM 261 ND1 HIS A 15 -6.093 8.057 -4.961 1.00 1.21 N ATOM 262 CD2 HIS A 15 -6.043 5.870 -5.309 1.00 0.96 C ATOM 263 CE1 HIS A 15 -7.336 7.567 -4.806 1.00 1.22 C ATOM 264 NE2 HIS A 15 -7.357 6.252 -5.040 1.00 1.06 N ATOM 0 H HIS A 15 -3.832 5.956 -7.821 1.00 0.63 H new ATOM 0 HA HIS A 15 -4.000 8.735 -6.774 1.00 0.83 H new ATOM 0 HB2 HIS A 15 -3.384 6.036 -5.584 1.00 1.03 H new ATOM 0 HB3 HIS A 15 -3.280 7.557 -4.721 1.00 1.03 H new ATOM 0 HD2 HIS A 15 -5.701 4.867 -5.515 1.00 0.96 H new ATOM 0 HE1 HIS A 15 -8.198 8.156 -4.530 1.00 1.22 H new ATOM 0 HE2 HIS A 15 -8.176 5.644 -5.025 1.00 1.06 H new ATOM 272 N ASN A 16 -1.098 7.660 -6.260 1.00 0.81 N ATOM 273 CA ASN A 16 0.339 7.895 -6.404 1.00 0.86 C ATOM 274 C ASN A 16 0.718 9.360 -6.671 1.00 0.94 C ATOM 275 O ASN A 16 1.728 9.660 -7.313 1.00 1.44 O ATOM 276 CB ASN A 16 0.979 6.878 -7.373 1.00 0.93 C ATOM 277 CG ASN A 16 0.463 6.940 -8.810 1.00 1.12 C ATOM 278 OD1 ASN A 16 1.030 7.620 -9.657 1.00 2.21 O ATOM 279 ND2 ASN A 16 -0.601 6.199 -9.110 1.00 1.60 N ATOM 0 H ASN A 16 -1.334 7.122 -5.426 1.00 0.81 H new ATOM 0 HA ASN A 16 0.785 7.709 -5.427 1.00 0.86 H new ATOM 0 HB2 ASN A 16 2.057 7.038 -7.383 1.00 0.93 H new ATOM 0 HB3 ASN A 16 0.809 5.874 -6.985 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -0.963 6.188 -10.064 1.00 1.60 H new ATOM 0 HD22 ASN A 16 -1.055 5.642 -8.386 1.00 1.60 H new ATOM 286 N HIS A 17 -0.040 10.305 -6.108 1.00 0.72 N ATOM 287 CA HIS A 17 0.156 11.712 -6.422 1.00 1.01 C ATOM 288 C HIS A 17 0.927 12.389 -5.299 1.00 1.29 C ATOM 289 O HIS A 17 2.106 12.690 -5.460 1.00 2.82 O ATOM 290 CB HIS A 17 -1.185 12.390 -6.716 1.00 1.05 C ATOM 291 CG HIS A 17 -1.704 12.082 -8.098 1.00 1.47 C ATOM 292 ND1 HIS A 17 -1.165 12.526 -9.287 1.00 2.72 N ATOM 293 CD2 HIS A 17 -2.778 11.293 -8.402 1.00 1.45 C ATOM 294 CE1 HIS A 17 -1.909 12.011 -10.282 1.00 3.46 C ATOM 295 NE2 HIS A 17 -2.917 11.278 -9.792 1.00 2.65 N ATOM 0 H HIS A 17 -0.787 10.118 -5.439 1.00 0.72 H new ATOM 0 HA HIS A 17 0.755 11.806 -7.328 1.00 1.01 H new ATOM 0 HB2 HIS A 17 -1.919 12.069 -5.977 1.00 1.05 H new ATOM 0 HB3 HIS A 17 -1.073 13.469 -6.607 1.00 1.05 H new ATOM 0 HD2 HIS A 17 -3.407 10.774 -7.694 1.00 1.45 H new ATOM 0 HE1 HIS A 17 -1.719 12.167 -11.334 1.00 3.46 H new ATOM 0 HE2 HIS A 17 -3.643 10.803 -10.328 1.00 2.65 H new ATOM 303 N SER A 18 0.257 12.642 -4.174 1.00 1.13 N ATOM 304 CA SER A 18 0.858 13.310 -3.023 1.00 1.10 C ATOM 305 C SER A 18 -0.059 13.147 -1.809 1.00 1.00 C ATOM 306 O SER A 18 0.379 12.799 -0.719 1.00 1.97 O ATOM 307 CB SER A 18 1.047 14.801 -3.348 1.00 1.62 C ATOM 308 OG SER A 18 2.211 15.323 -2.752 1.00 1.99 O ATOM 0 H SER A 18 -0.721 12.388 -4.037 1.00 1.13 H new ATOM 0 HA SER A 18 1.828 12.867 -2.798 1.00 1.10 H new ATOM 0 HB2 SER A 18 1.101 14.933 -4.429 1.00 1.62 H new ATOM 0 HB3 SER A 18 0.179 15.361 -3.002 1.00 1.62 H new ATOM 0 HG SER A 18 2.299 16.272 -2.982 1.00 1.99 H new ATOM 314 N LYS A 19 -1.370 13.325 -2.013 1.00 0.96 N ATOM 315 CA LYS A 19 -2.385 13.121 -0.988 1.00 0.94 C ATOM 316 C LYS A 19 -3.112 11.802 -1.231 1.00 0.93 C ATOM 317 O LYS A 19 -4.242 11.616 -0.793 1.00 1.56 O ATOM 318 CB LYS A 19 -3.343 14.321 -0.953 1.00 1.47 C ATOM 319 CG LYS A 19 -2.882 15.386 0.055 1.00 2.38 C ATOM 320 CD LYS A 19 -2.116 16.539 -0.607 1.00 2.98 C ATOM 321 CE LYS A 19 -3.018 17.779 -0.644 1.00 3.86 C ATOM 322 NZ LYS A 19 -2.967 18.531 0.630 1.00 4.97 N ATOM 0 H LYS A 19 -1.755 13.619 -2.911 1.00 0.96 H new ATOM 0 HA LYS A 19 -1.914 13.055 -0.007 1.00 0.94 H new ATOM 0 HB2 LYS A 19 -3.408 14.764 -1.947 1.00 1.47 H new ATOM 0 HB3 LYS A 19 -4.344 13.980 -0.690 1.00 1.47 H new ATOM 0 HG2 LYS A 19 -3.751 15.786 0.577 1.00 2.38 H new ATOM 0 HG3 LYS A 19 -2.246 14.918 0.806 1.00 2.38 H new ATOM 0 HD2 LYS A 19 -1.203 16.753 -0.051 1.00 2.98 H new ATOM 0 HD3 LYS A 19 -1.816 16.261 -1.617 1.00 2.98 H new ATOM 0 HE2 LYS A 19 -2.710 18.429 -1.463 1.00 3.86 H new ATOM 0 HE3 LYS A 19 -4.045 17.476 -0.847 1.00 3.86 H new ATOM 0 HZ1 LYS A 19 -3.589 19.362 0.568 1.00 4.97 H new ATOM 0 HZ2 LYS A 19 -3.285 17.918 1.408 1.00 4.97 H new ATOM 0 HZ3 LYS A 19 -1.991 18.842 0.811 1.00 4.97 H new ATOM 336 N SER A 20 -2.469 10.878 -1.936 1.00 0.62 N ATOM 337 CA SER A 20 -2.997 9.547 -2.101 1.00 0.74 C ATOM 338 C SER A 20 -1.853 8.668 -2.577 1.00 0.82 C ATOM 339 O SER A 20 -1.428 8.768 -3.731 1.00 1.69 O ATOM 340 CB SER A 20 -4.207 9.561 -3.035 1.00 0.91 C ATOM 341 OG SER A 20 -3.982 10.203 -4.281 1.00 2.80 O ATOM 0 H SER A 20 -1.576 11.037 -2.402 1.00 0.62 H new ATOM 0 HA SER A 20 -3.376 9.138 -1.165 1.00 0.74 H new ATOM 0 HB2 SER A 20 -4.518 8.533 -3.221 1.00 0.91 H new ATOM 0 HB3 SER A 20 -5.035 10.058 -2.529 1.00 0.91 H new ATOM 0 HG SER A 20 -4.544 9.788 -4.969 1.00 2.80 H new ATOM 347 N THR A 21 -1.344 7.844 -1.672 1.00 0.49 N ATOM 348 CA THR A 21 -0.283 6.895 -1.895 1.00 0.39 C ATOM 349 C THR A 21 -0.791 5.572 -1.369 1.00 0.34 C ATOM 350 O THR A 21 -0.680 5.253 -0.184 1.00 0.35 O ATOM 351 CB THR A 21 0.991 7.382 -1.215 1.00 0.38 C ATOM 352 OG1 THR A 21 1.433 8.492 -1.967 1.00 0.71 O ATOM 353 CG2 THR A 21 2.069 6.299 -1.181 1.00 0.33 C ATOM 0 H THR A 21 -1.686 7.826 -0.711 1.00 0.49 H new ATOM 0 HA THR A 21 -0.021 6.781 -2.947 1.00 0.39 H new ATOM 0 HB THR A 21 0.793 7.645 -0.176 1.00 0.38 H new ATOM 0 HG1 THR A 21 2.383 8.383 -2.184 1.00 0.71 H new ATOM 0 HG21 THR A 21 2.960 6.688 -0.688 1.00 0.33 H new ATOM 0 HG22 THR A 21 1.698 5.434 -0.631 1.00 0.33 H new ATOM 0 HG23 THR A 21 2.318 6.002 -2.200 1.00 0.33 H new ATOM 361 N TRP A 22 -1.423 4.833 -2.275 1.00 0.42 N ATOM 362 CA TRP A 22 -1.783 3.467 -1.988 1.00 0.50 C ATOM 363 C TRP A 22 -0.662 2.574 -2.458 1.00 0.52 C ATOM 364 O TRP A 22 0.279 3.068 -3.069 1.00 0.48 O ATOM 365 CB TRP A 22 -3.103 3.139 -2.671 1.00 0.66 C ATOM 366 CG TRP A 22 -4.259 3.903 -2.120 1.00 0.51 C ATOM 367 CD1 TRP A 22 -4.221 4.775 -1.086 1.00 0.50 C ATOM 368 CD2 TRP A 22 -5.643 3.871 -2.556 1.00 0.40 C ATOM 369 NE1 TRP A 22 -5.476 5.290 -0.869 1.00 0.42 N ATOM 370 CE2 TRP A 22 -6.389 4.786 -1.761 1.00 0.40 C ATOM 371 CE3 TRP A 22 -6.337 3.154 -3.549 1.00 0.39 C ATOM 372 CZ2 TRP A 22 -7.752 5.016 -1.961 1.00 0.47 C ATOM 373 CZ3 TRP A 22 -7.701 3.390 -3.780 1.00 0.44 C ATOM 374 CH2 TRP A 22 -8.398 4.334 -3.002 1.00 0.51 C ATOM 0 H TRP A 22 -1.690 5.161 -3.203 1.00 0.42 H new ATOM 0 HA TRP A 22 -1.923 3.311 -0.918 1.00 0.50 H new ATOM 0 HB2 TRP A 22 -3.014 3.347 -3.737 1.00 0.66 H new ATOM 0 HB3 TRP A 22 -3.301 2.072 -2.570 1.00 0.66 H new ATOM 0 HD1 TRP A 22 -3.338 5.028 -0.518 1.00 0.50 H new ATOM 0 HE1 TRP A 22 -5.701 5.963 -0.136 1.00 0.42 H new ATOM 0 HE3 TRP A 22 -5.815 2.415 -4.139 1.00 0.39 H new ATOM 0 HZ2 TRP A 22 -8.295 5.703 -1.329 1.00 0.47 H new ATOM 0 HZ3 TRP A 22 -8.218 2.846 -4.557 1.00 0.44 H new ATOM 0 HH2 TRP A 22 -9.439 4.535 -3.209 1.00 0.51 H new ATOM 385 N LEU A 23 -0.750 1.282 -2.178 1.00 0.64 N ATOM 386 CA LEU A 23 0.186 0.259 -2.618 1.00 0.73 C ATOM 387 C LEU A 23 -0.404 -1.089 -2.226 1.00 0.91 C ATOM 388 O LEU A 23 -1.322 -1.127 -1.413 1.00 1.05 O ATOM 389 CB LEU A 23 1.588 0.551 -2.047 1.00 0.65 C ATOM 390 CG LEU A 23 1.636 0.930 -0.553 1.00 0.69 C ATOM 391 CD1 LEU A 23 1.570 -0.312 0.309 1.00 0.94 C ATOM 392 CD2 LEU A 23 2.941 1.678 -0.235 1.00 0.71 C ATOM 0 H LEU A 23 -1.509 0.902 -1.613 1.00 0.64 H new ATOM 0 HA LEU A 23 0.327 0.250 -3.699 1.00 0.73 H new ATOM 0 HB2 LEU A 23 2.213 -0.329 -2.200 1.00 0.65 H new ATOM 0 HB3 LEU A 23 2.033 1.362 -2.623 1.00 0.65 H new ATOM 0 HG LEU A 23 0.780 1.571 -0.340 1.00 0.69 H new ATOM 0 HD11 LEU A 23 1.605 -0.027 1.361 1.00 0.94 H new ATOM 0 HD12 LEU A 23 0.641 -0.845 0.108 1.00 0.94 H new ATOM 0 HD13 LEU A 23 2.417 -0.959 0.080 1.00 0.94 H new ATOM 0 HD21 LEU A 23 2.962 1.940 0.823 1.00 0.71 H new ATOM 0 HD22 LEU A 23 3.793 1.039 -0.468 1.00 0.71 H new ATOM 0 HD23 LEU A 23 2.995 2.587 -0.835 1.00 0.71 H new ATOM 404 N ILE A 24 0.084 -2.199 -2.767 1.00 0.94 N ATOM 405 CA ILE A 24 -0.468 -3.516 -2.488 1.00 1.07 C ATOM 406 C ILE A 24 0.662 -4.269 -1.811 1.00 1.05 C ATOM 407 O ILE A 24 1.706 -4.413 -2.444 1.00 0.96 O ATOM 408 CB ILE A 24 -0.826 -4.234 -3.811 1.00 1.12 C ATOM 409 CG1 ILE A 24 -1.591 -3.328 -4.782 1.00 1.08 C ATOM 410 CG2 ILE A 24 -1.567 -5.556 -3.569 1.00 1.21 C ATOM 411 CD1 ILE A 24 -2.836 -2.725 -4.139 1.00 2.42 C ATOM 0 H ILE A 24 0.874 -2.210 -3.412 1.00 0.94 H new ATOM 0 HA ILE A 24 -1.371 -3.460 -1.880 1.00 1.07 H new ATOM 0 HB ILE A 24 0.122 -4.479 -4.290 1.00 1.12 H new ATOM 0 HG12 ILE A 24 -0.935 -2.527 -5.124 1.00 1.08 H new ATOM 0 HG13 ILE A 24 -1.879 -3.902 -5.663 1.00 1.08 H new ATOM 0 HG21 ILE A 24 -1.798 -6.024 -4.526 1.00 1.21 H new ATOM 0 HG22 ILE A 24 -0.937 -6.224 -2.981 1.00 1.21 H new ATOM 0 HG23 ILE A 24 -2.493 -5.360 -3.028 1.00 1.21 H new ATOM 0 HD11 ILE A 24 -3.348 -2.090 -4.862 1.00 2.42 H new ATOM 0 HD12 ILE A 24 -3.505 -3.525 -3.821 1.00 2.42 H new ATOM 0 HD13 ILE A 24 -2.546 -2.129 -3.274 1.00 2.42 H new ATOM 423 N LEU A 25 0.495 -4.730 -0.566 1.00 1.18 N ATOM 424 CA LEU A 25 1.543 -5.492 0.121 1.00 1.25 C ATOM 425 C LEU A 25 1.122 -6.916 0.444 1.00 1.66 C ATOM 426 O LEU A 25 1.761 -7.543 1.279 1.00 3.15 O ATOM 427 CB LEU A 25 2.000 -4.814 1.408 1.00 1.28 C ATOM 428 CG LEU A 25 2.416 -3.375 1.155 1.00 0.77 C ATOM 429 CD1 LEU A 25 2.813 -2.709 2.458 1.00 0.92 C ATOM 430 CD2 LEU A 25 3.567 -3.326 0.168 1.00 1.28 C ATOM 0 H LEU A 25 -0.352 -4.589 -0.016 1.00 1.18 H new ATOM 0 HA LEU A 25 2.373 -5.525 -0.585 1.00 1.25 H new ATOM 0 HB2 LEU A 25 1.193 -4.838 2.141 1.00 1.28 H new ATOM 0 HB3 LEU A 25 2.836 -5.367 1.836 1.00 1.28 H new ATOM 0 HG LEU A 25 1.570 -2.836 0.730 1.00 0.77 H new ATOM 0 HD11 LEU A 25 3.109 -1.678 2.264 1.00 0.92 H new ATOM 0 HD12 LEU A 25 1.967 -2.720 3.145 1.00 0.92 H new ATOM 0 HD13 LEU A 25 3.649 -3.249 2.903 1.00 0.92 H new ATOM 0 HD21 LEU A 25 3.855 -2.289 -0.004 1.00 1.28 H new ATOM 0 HD22 LEU A 25 4.417 -3.876 0.572 1.00 1.28 H new ATOM 0 HD23 LEU A 25 3.258 -3.778 -0.774 1.00 1.28 H new ATOM 442 N HIS A 26 0.023 -7.384 -0.156 1.00 0.89 N ATOM 443 CA HIS A 26 -0.595 -8.689 0.075 1.00 0.98 C ATOM 444 C HIS A 26 -2.014 -8.728 -0.496 1.00 0.91 C ATOM 445 O HIS A 26 -2.973 -8.728 0.264 1.00 1.36 O ATOM 446 CB HIS A 26 -0.609 -9.101 1.563 1.00 1.07 C ATOM 447 CG HIS A 26 -1.344 -8.185 2.520 1.00 2.69 C ATOM 448 ND1 HIS A 26 -2.085 -8.617 3.598 1.00 4.62 N ATOM 449 CD2 HIS A 26 -1.455 -6.819 2.469 1.00 3.28 C ATOM 450 CE1 HIS A 26 -2.615 -7.533 4.185 1.00 6.14 C ATOM 451 NE2 HIS A 26 -2.280 -6.424 3.520 1.00 5.45 N ATOM 0 H HIS A 26 -0.483 -6.834 -0.850 1.00 0.89 H new ATOM 0 HA HIS A 26 0.027 -9.415 -0.448 1.00 0.98 H new ATOM 0 HB2 HIS A 26 -1.052 -10.094 1.636 1.00 1.07 H new ATOM 0 HB3 HIS A 26 0.424 -9.187 1.901 1.00 1.07 H new ATOM 0 HD1 HIS A 26 -2.208 -9.585 3.896 1.00 4.62 H new ATOM 0 HD2 HIS A 26 -0.988 -6.168 1.745 1.00 3.28 H new ATOM 0 HE1 HIS A 26 -3.229 -7.554 5.074 1.00 6.14 H new ATOM 459 N HIS A 27 -2.161 -8.838 -1.821 1.00 0.80 N ATOM 460 CA HIS A 27 -3.441 -8.787 -2.546 1.00 0.79 C ATOM 461 C HIS A 27 -4.519 -7.920 -1.866 1.00 0.62 C ATOM 462 O HIS A 27 -5.682 -8.311 -1.765 1.00 0.69 O ATOM 463 CB HIS A 27 -3.954 -10.228 -2.701 1.00 0.91 C ATOM 464 CG HIS A 27 -2.906 -11.192 -3.191 1.00 1.87 C ATOM 465 ND1 HIS A 27 -2.438 -11.302 -4.482 1.00 3.40 N ATOM 466 CD2 HIS A 27 -2.221 -12.092 -2.418 1.00 2.71 C ATOM 467 CE1 HIS A 27 -1.486 -12.254 -4.480 1.00 4.24 C ATOM 468 NE2 HIS A 27 -1.316 -12.757 -3.246 1.00 3.70 N ATOM 0 H HIS A 27 -1.364 -8.970 -2.443 1.00 0.80 H new ATOM 0 HA HIS A 27 -3.252 -8.313 -3.509 1.00 0.79 H new ATOM 0 HB2 HIS A 27 -4.334 -10.575 -1.740 1.00 0.91 H new ATOM 0 HB3 HIS A 27 -4.794 -10.233 -3.396 1.00 0.91 H new ATOM 0 HD2 HIS A 27 -2.357 -12.257 -1.359 1.00 2.71 H new ATOM 0 HE1 HIS A 27 -0.934 -12.570 -5.352 1.00 4.24 H new ATOM 0 HE2 HIS A 27 -0.655 -13.483 -2.969 1.00 3.70 H new ATOM 476 N LYS A 28 -4.124 -6.739 -1.384 1.00 0.55 N ATOM 477 CA LYS A 28 -4.966 -5.772 -0.691 1.00 0.46 C ATOM 478 C LYS A 28 -4.452 -4.390 -1.037 1.00 0.43 C ATOM 479 O LYS A 28 -3.356 -4.289 -1.567 1.00 0.50 O ATOM 480 CB LYS A 28 -4.898 -5.962 0.835 1.00 0.53 C ATOM 481 CG LYS A 28 -6.114 -6.730 1.360 1.00 0.90 C ATOM 482 CD LYS A 28 -5.832 -8.221 1.508 1.00 1.27 C ATOM 483 CE LYS A 28 -7.159 -8.972 1.602 1.00 2.21 C ATOM 484 NZ LYS A 28 -7.006 -10.361 1.137 1.00 3.31 N ATOM 0 H LYS A 28 -3.159 -6.419 -1.473 1.00 0.55 H new ATOM 0 HA LYS A 28 -6.002 -5.907 -1.001 1.00 0.46 H new ATOM 0 HB2 LYS A 28 -3.986 -6.500 1.095 1.00 0.53 H new ATOM 0 HB3 LYS A 28 -4.843 -4.988 1.322 1.00 0.53 H new ATOM 0 HG2 LYS A 28 -6.411 -6.320 2.325 1.00 0.90 H new ATOM 0 HG3 LYS A 28 -6.954 -6.586 0.680 1.00 0.90 H new ATOM 0 HD2 LYS A 28 -5.255 -8.581 0.656 1.00 1.27 H new ATOM 0 HD3 LYS A 28 -5.232 -8.404 2.399 1.00 1.27 H new ATOM 0 HE2 LYS A 28 -7.514 -8.965 2.633 1.00 2.21 H new ATOM 0 HE3 LYS A 28 -7.914 -8.463 1.002 1.00 2.21 H new ATOM 0 HZ1 LYS A 28 -7.919 -10.854 1.209 1.00 3.31 H new ATOM 0 HZ2 LYS A 28 -6.689 -10.363 0.147 1.00 3.31 H new ATOM 0 HZ3 LYS A 28 -6.302 -10.849 1.727 1.00 3.31 H new ATOM 498 N VAL A 29 -5.187 -3.335 -0.703 1.00 0.42 N ATOM 499 CA VAL A 29 -4.841 -1.978 -1.024 1.00 0.47 C ATOM 500 C VAL A 29 -4.650 -1.271 0.308 1.00 0.40 C ATOM 501 O VAL A 29 -5.598 -1.079 1.067 1.00 0.40 O ATOM 502 CB VAL A 29 -6.005 -1.414 -1.826 1.00 0.54 C ATOM 503 CG1 VAL A 29 -5.965 0.094 -1.951 1.00 0.81 C ATOM 504 CG2 VAL A 29 -6.181 -2.001 -3.217 1.00 0.72 C ATOM 0 H VAL A 29 -6.063 -3.415 -0.187 1.00 0.42 H new ATOM 0 HA VAL A 29 -3.932 -1.866 -1.615 1.00 0.47 H new ATOM 0 HB VAL A 29 -6.864 -1.718 -1.228 1.00 0.54 H new ATOM 0 HG11 VAL A 29 -6.821 0.434 -2.534 1.00 0.81 H new ATOM 0 HG12 VAL A 29 -6.001 0.542 -0.958 1.00 0.81 H new ATOM 0 HG13 VAL A 29 -5.044 0.393 -2.451 1.00 0.81 H new ATOM 0 HG21 VAL A 29 -7.036 -1.533 -3.704 1.00 0.72 H new ATOM 0 HG22 VAL A 29 -5.282 -1.817 -3.806 1.00 0.72 H new ATOM 0 HG23 VAL A 29 -6.351 -3.075 -3.140 1.00 0.72 H new ATOM 514 N TYR A 30 -3.404 -0.927 0.594 1.00 0.56 N ATOM 515 CA TYR A 30 -2.973 -0.164 1.736 1.00 0.53 C ATOM 516 C TYR A 30 -2.928 1.315 1.372 1.00 0.47 C ATOM 517 O TYR A 30 -2.542 1.638 0.254 1.00 0.63 O ATOM 518 CB TYR A 30 -1.584 -0.695 2.122 1.00 0.58 C ATOM 519 CG TYR A 30 -1.566 -1.825 3.135 1.00 0.82 C ATOM 520 CD1 TYR A 30 -2.411 -1.774 4.249 1.00 1.99 C ATOM 521 CD2 TYR A 30 -0.682 -2.908 2.999 1.00 1.92 C ATOM 522 CE1 TYR A 30 -2.392 -2.788 5.213 1.00 2.28 C ATOM 523 CE2 TYR A 30 -0.615 -3.902 3.993 1.00 2.03 C ATOM 524 CZ TYR A 30 -1.471 -3.848 5.110 1.00 1.53 C ATOM 525 OH TYR A 30 -1.393 -4.796 6.087 1.00 1.94 O ATOM 0 H TYR A 30 -2.625 -1.194 -0.008 1.00 0.56 H new ATOM 0 HA TYR A 30 -3.657 -0.266 2.578 1.00 0.53 H new ATOM 0 HB2 TYR A 30 -1.082 -1.036 1.217 1.00 0.58 H new ATOM 0 HB3 TYR A 30 -0.997 0.133 2.519 1.00 0.58 H new ATOM 0 HD1 TYR A 30 -3.087 -0.940 4.366 1.00 1.99 H new ATOM 0 HD2 TYR A 30 -0.050 -2.978 2.126 1.00 1.92 H new ATOM 0 HE1 TYR A 30 -3.087 -2.757 6.039 1.00 2.28 H new ATOM 0 HE2 TYR A 30 0.096 -4.710 3.899 1.00 2.03 H new ATOM 0 HH TYR A 30 -0.704 -5.452 5.852 1.00 1.94 H new ATOM 535 N ASP A 31 -3.269 2.196 2.321 1.00 0.41 N ATOM 536 CA ASP A 31 -3.192 3.652 2.229 1.00 0.44 C ATOM 537 C ASP A 31 -2.263 4.152 3.312 1.00 0.50 C ATOM 538 O ASP A 31 -2.608 4.162 4.492 1.00 0.64 O ATOM 539 CB ASP A 31 -4.561 4.314 2.414 1.00 0.51 C ATOM 540 CG ASP A 31 -4.512 5.848 2.342 1.00 0.64 C ATOM 541 OD1 ASP A 31 -3.558 6.472 2.855 1.00 1.75 O ATOM 542 OD2 ASP A 31 -5.394 6.432 1.680 1.00 1.83 O ATOM 0 H ASP A 31 -3.627 1.889 3.226 1.00 0.41 H new ATOM 0 HA ASP A 31 -2.826 3.910 1.235 1.00 0.44 H new ATOM 0 HB2 ASP A 31 -5.242 3.943 1.648 1.00 0.51 H new ATOM 0 HB3 ASP A 31 -4.973 4.016 3.378 1.00 0.51 H new ATOM 547 N LEU A 32 -1.073 4.573 2.904 1.00 0.50 N ATOM 548 CA LEU A 32 -0.096 5.090 3.833 1.00 0.61 C ATOM 549 C LEU A 32 0.167 6.552 3.503 1.00 0.49 C ATOM 550 O LEU A 32 1.243 7.053 3.776 1.00 0.50 O ATOM 551 CB LEU A 32 1.186 4.240 3.850 1.00 0.83 C ATOM 552 CG LEU A 32 1.126 2.869 3.176 1.00 0.62 C ATOM 553 CD1 LEU A 32 2.560 2.382 3.065 1.00 0.54 C ATOM 554 CD2 LEU A 32 0.323 1.877 4.014 1.00 0.69 C ATOM 0 H LEU A 32 -0.767 4.563 1.931 1.00 0.50 H new ATOM 0 HA LEU A 32 -0.490 5.030 4.848 1.00 0.61 H new ATOM 0 HB2 LEU A 32 1.979 4.816 3.373 1.00 0.83 H new ATOM 0 HB3 LEU A 32 1.480 4.093 4.889 1.00 0.83 H new ATOM 0 HG LEU A 32 0.640 2.947 2.203 1.00 0.62 H new ATOM 0 HD11 LEU A 32 2.576 1.402 2.588 1.00 0.54 H new ATOM 0 HD12 LEU A 32 3.138 3.086 2.466 1.00 0.54 H new ATOM 0 HD13 LEU A 32 2.997 2.308 4.061 1.00 0.54 H new ATOM 0 HD21 LEU A 32 0.298 0.911 3.509 1.00 0.69 H new ATOM 0 HD22 LEU A 32 0.792 1.764 4.992 1.00 0.69 H new ATOM 0 HD23 LEU A 32 -0.694 2.247 4.140 1.00 0.69 H new ATOM 566 N THR A 33 -0.786 7.272 2.923 1.00 0.42 N ATOM 567 CA THR A 33 -0.641 8.662 2.545 1.00 0.33 C ATOM 568 C THR A 33 -0.232 9.528 3.735 1.00 0.33 C ATOM 569 O THR A 33 0.807 10.180 3.715 1.00 0.38 O ATOM 570 CB THR A 33 -2.006 9.099 2.015 1.00 0.48 C ATOM 571 OG1 THR A 33 -2.486 8.223 1.019 1.00 1.82 O ATOM 572 CG2 THR A 33 -1.934 10.497 1.443 1.00 1.16 C ATOM 0 H THR A 33 -1.704 6.889 2.699 1.00 0.42 H new ATOM 0 HA THR A 33 0.143 8.778 1.796 1.00 0.33 H new ATOM 0 HB THR A 33 -2.694 9.079 2.860 1.00 0.48 H new ATOM 0 HG1 THR A 33 -3.033 7.524 1.434 1.00 1.82 H new ATOM 0 HG21 THR A 33 -2.916 10.789 1.071 1.00 1.16 H new ATOM 0 HG22 THR A 33 -1.619 11.193 2.221 1.00 1.16 H new ATOM 0 HG23 THR A 33 -1.215 10.518 0.624 1.00 1.16 H new ATOM 580 N LYS A 34 -1.023 9.512 4.810 1.00 0.54 N ATOM 581 CA LYS A 34 -0.712 10.257 6.032 1.00 0.62 C ATOM 582 C LYS A 34 0.396 9.552 6.824 1.00 0.56 C ATOM 583 O LYS A 34 0.735 9.962 7.932 1.00 0.57 O ATOM 584 CB LYS A 34 -2.001 10.464 6.847 1.00 0.85 C ATOM 585 CG LYS A 34 -1.796 11.341 8.099 1.00 1.31 C ATOM 586 CD LYS A 34 -1.814 10.517 9.401 1.00 1.04 C ATOM 587 CE LYS A 34 -0.642 10.880 10.323 1.00 2.27 C ATOM 588 NZ LYS A 34 -0.214 9.718 11.134 1.00 3.21 N ATOM 0 H LYS A 34 -1.894 8.984 4.858 1.00 0.54 H new ATOM 0 HA LYS A 34 -0.324 11.244 5.781 1.00 0.62 H new ATOM 0 HB2 LYS A 34 -2.756 10.924 6.209 1.00 0.85 H new ATOM 0 HB3 LYS A 34 -2.390 9.492 7.152 1.00 0.85 H new ATOM 0 HG2 LYS A 34 -0.845 11.868 8.019 1.00 1.31 H new ATOM 0 HG3 LYS A 34 -2.578 12.099 8.141 1.00 1.31 H new ATOM 0 HD2 LYS A 34 -2.755 10.687 9.925 1.00 1.04 H new ATOM 0 HD3 LYS A 34 -1.771 9.455 9.159 1.00 1.04 H new ATOM 0 HE2 LYS A 34 0.196 11.237 9.725 1.00 2.27 H new ATOM 0 HE3 LYS A 34 -0.935 11.698 10.982 1.00 2.27 H new ATOM 0 HZ1 LYS A 34 0.484 10.026 11.840 1.00 3.21 H new ATOM 0 HZ2 LYS A 34 -1.039 9.310 11.618 1.00 3.21 H new ATOM 0 HZ3 LYS A 34 0.214 9.001 10.514 1.00 3.21 H new ATOM 602 N PHE A 35 0.946 8.471 6.279 1.00 0.51 N ATOM 603 CA PHE A 35 2.014 7.705 6.874 1.00 0.51 C ATOM 604 C PHE A 35 3.321 7.819 6.100 1.00 0.39 C ATOM 605 O PHE A 35 4.356 7.462 6.620 1.00 0.45 O ATOM 606 CB PHE A 35 1.577 6.257 6.910 1.00 0.61 C ATOM 607 CG PHE A 35 2.615 5.350 7.509 1.00 0.58 C ATOM 608 CD1 PHE A 35 2.835 5.360 8.897 1.00 1.60 C ATOM 609 CD2 PHE A 35 3.472 4.623 6.664 1.00 1.38 C ATOM 610 CE1 PHE A 35 3.896 4.620 9.438 1.00 1.59 C ATOM 611 CE2 PHE A 35 4.445 3.787 7.213 1.00 1.43 C ATOM 612 CZ PHE A 35 4.695 3.834 8.593 1.00 0.71 C ATOM 0 H PHE A 35 0.643 8.099 5.379 1.00 0.51 H new ATOM 0 HA PHE A 35 2.205 8.096 7.873 1.00 0.51 H new ATOM 0 HB2 PHE A 35 0.654 6.175 7.484 1.00 0.61 H new ATOM 0 HB3 PHE A 35 1.352 5.925 5.897 1.00 0.61 H new ATOM 0 HD1 PHE A 35 2.190 5.935 9.544 1.00 1.60 H new ATOM 0 HD2 PHE A 35 3.377 4.712 5.592 1.00 1.38 H new ATOM 0 HE1 PHE A 35 4.097 4.655 10.499 1.00 1.59 H new ATOM 0 HE2 PHE A 35 5.001 3.110 6.581 1.00 1.43 H new ATOM 0 HZ PHE A 35 5.510 3.260 9.009 1.00 0.71 H new ATOM 622 N LEU A 36 3.304 8.336 4.881 1.00 0.32 N ATOM 623 CA LEU A 36 4.483 8.543 4.038 1.00 0.41 C ATOM 624 C LEU A 36 5.564 9.262 4.819 1.00 0.52 C ATOM 625 O LEU A 36 6.601 8.668 5.101 1.00 0.52 O ATOM 626 CB LEU A 36 3.983 9.401 2.839 1.00 0.53 C ATOM 627 CG LEU A 36 3.272 8.699 1.682 1.00 0.67 C ATOM 628 CD1 LEU A 36 3.010 9.716 0.566 1.00 1.15 C ATOM 629 CD2 LEU A 36 4.141 7.552 1.218 1.00 0.81 C ATOM 0 H LEU A 36 2.439 8.636 4.430 1.00 0.32 H new ATOM 0 HA LEU A 36 4.921 7.605 3.697 1.00 0.41 H new ATOM 0 HB2 LEU A 36 3.305 10.158 3.234 1.00 0.53 H new ATOM 0 HB3 LEU A 36 4.844 9.928 2.427 1.00 0.53 H new ATOM 0 HG LEU A 36 2.308 8.295 1.991 1.00 0.67 H new ATOM 0 HD11 LEU A 36 2.503 9.223 -0.264 1.00 1.15 H new ATOM 0 HD12 LEU A 36 2.383 10.522 0.948 1.00 1.15 H new ATOM 0 HD13 LEU A 36 3.958 10.128 0.219 1.00 1.15 H new ATOM 0 HD21 LEU A 36 3.652 7.036 0.392 1.00 0.81 H new ATOM 0 HD22 LEU A 36 5.105 7.937 0.886 1.00 0.81 H new ATOM 0 HD23 LEU A 36 4.293 6.854 2.042 1.00 0.81 H new ATOM 641 N GLU A 37 5.349 10.516 5.191 1.00 0.80 N ATOM 642 CA GLU A 37 6.349 11.208 5.995 1.00 0.97 C ATOM 643 C GLU A 37 6.398 10.643 7.420 1.00 0.97 C ATOM 644 O GLU A 37 7.365 10.857 8.142 1.00 1.46 O ATOM 645 CB GLU A 37 6.032 12.703 5.998 1.00 1.09 C ATOM 646 CG GLU A 37 6.398 13.344 4.648 1.00 1.64 C ATOM 647 CD GLU A 37 7.652 14.215 4.763 1.00 2.42 C ATOM 648 OE1 GLU A 37 7.573 15.226 5.496 1.00 2.65 O ATOM 649 OE2 GLU A 37 8.670 13.868 4.127 1.00 3.92 O ATOM 0 H GLU A 37 4.519 11.062 4.959 1.00 0.80 H new ATOM 0 HA GLU A 37 7.336 11.053 5.560 1.00 0.97 H new ATOM 0 HB2 GLU A 37 4.972 12.854 6.201 1.00 1.09 H new ATOM 0 HB3 GLU A 37 6.583 13.194 6.800 1.00 1.09 H new ATOM 0 HG2 GLU A 37 6.563 12.563 3.906 1.00 1.64 H new ATOM 0 HG3 GLU A 37 5.564 13.950 4.293 1.00 1.64 H new ATOM 656 N GLU A 38 5.374 9.892 7.826 1.00 0.92 N ATOM 657 CA GLU A 38 5.315 9.227 9.120 1.00 0.96 C ATOM 658 C GLU A 38 5.994 7.844 9.092 1.00 0.91 C ATOM 659 O GLU A 38 5.958 7.134 10.095 1.00 0.99 O ATOM 660 CB GLU A 38 3.838 9.147 9.552 1.00 1.08 C ATOM 661 CG GLU A 38 3.576 9.788 10.914 1.00 1.20 C ATOM 662 CD GLU A 38 4.157 8.977 12.067 1.00 1.96 C ATOM 663 OE1 GLU A 38 3.511 7.957 12.402 1.00 2.09 O ATOM 664 OE2 GLU A 38 5.170 9.436 12.638 1.00 3.72 O ATOM 0 H GLU A 38 4.548 9.728 7.250 1.00 0.92 H new ATOM 0 HA GLU A 38 5.875 9.805 9.855 1.00 0.96 H new ATOM 0 HB2 GLU A 38 3.219 9.638 8.801 1.00 1.08 H new ATOM 0 HB3 GLU A 38 3.531 8.102 9.584 1.00 1.08 H new ATOM 0 HG2 GLU A 38 4.004 10.790 10.928 1.00 1.20 H new ATOM 0 HG3 GLU A 38 2.501 9.899 11.058 1.00 1.20 H new ATOM 671 N HIS A 39 6.602 7.433 7.968 1.00 0.86 N ATOM 672 CA HIS A 39 7.219 6.122 7.830 1.00 0.83 C ATOM 673 C HIS A 39 8.655 6.228 8.316 1.00 0.87 C ATOM 674 O HIS A 39 9.400 7.072 7.818 1.00 1.07 O ATOM 675 CB HIS A 39 7.144 5.596 6.393 1.00 0.77 C ATOM 676 CG HIS A 39 7.912 4.314 6.099 1.00 0.66 C ATOM 677 ND1 HIS A 39 8.926 4.262 5.193 1.00 0.84 N ATOM 678 CD2 HIS A 39 7.701 3.022 6.523 1.00 0.66 C ATOM 679 CE1 HIS A 39 9.332 2.998 5.041 1.00 0.94 C ATOM 680 NE2 HIS A 39 8.595 2.194 5.816 1.00 0.74 N ATOM 0 H HIS A 39 6.675 8.010 7.130 1.00 0.86 H new ATOM 0 HA HIS A 39 6.674 5.397 8.435 1.00 0.83 H new ATOM 0 HB2 HIS A 39 6.096 5.431 6.144 1.00 0.77 H new ATOM 0 HB3 HIS A 39 7.511 6.375 5.725 1.00 0.77 H new ATOM 0 HD1 HIS A 39 9.317 5.067 4.704 1.00 0.84 H new ATOM 0 HD2 HIS A 39 6.982 2.701 7.262 1.00 0.66 H new ATOM 0 HE1 HIS A 39 10.132 2.675 4.392 1.00 0.94 H new ATOM 688 N PRO A 40 9.049 5.390 9.281 1.00 0.92 N ATOM 689 CA PRO A 40 10.399 5.347 9.807 1.00 0.91 C ATOM 690 C PRO A 40 11.341 4.787 8.738 1.00 1.08 C ATOM 691 O PRO A 40 11.578 3.584 8.662 1.00 1.82 O ATOM 692 CB PRO A 40 10.319 4.498 11.078 1.00 1.12 C ATOM 693 CG PRO A 40 9.057 3.656 10.918 1.00 1.43 C ATOM 694 CD PRO A 40 8.207 4.374 9.882 1.00 1.26 C ATOM 0 HA PRO A 40 10.804 6.327 10.061 1.00 0.91 H new ATOM 0 HB2 PRO A 40 11.202 3.868 11.187 1.00 1.12 H new ATOM 0 HB3 PRO A 40 10.264 5.125 11.968 1.00 1.12 H new ATOM 0 HG2 PRO A 40 9.301 2.645 10.591 1.00 1.43 H new ATOM 0 HG3 PRO A 40 8.525 3.565 11.865 1.00 1.43 H new ATOM 0 HD2 PRO A 40 7.845 3.676 9.127 1.00 1.26 H new ATOM 0 HD3 PRO A 40 7.330 4.824 10.346 1.00 1.26 H new ATOM 702 N GLY A 41 11.871 5.677 7.897 1.00 0.94 N ATOM 703 CA GLY A 41 12.831 5.336 6.864 1.00 1.12 C ATOM 704 C GLY A 41 12.745 6.332 5.715 1.00 1.05 C ATOM 705 O GLY A 41 13.595 7.207 5.589 1.00 1.36 O ATOM 0 H GLY A 41 11.637 6.669 7.921 1.00 0.94 H new ATOM 0 HA2 GLY A 41 13.839 5.336 7.280 1.00 1.12 H new ATOM 0 HA3 GLY A 41 12.638 4.328 6.496 1.00 1.12 H new ATOM 709 N GLY A 42 11.730 6.187 4.862 1.00 1.00 N ATOM 710 CA GLY A 42 11.541 7.068 3.712 1.00 1.24 C ATOM 711 C GLY A 42 10.097 7.130 3.227 1.00 0.91 C ATOM 712 O GLY A 42 9.426 6.114 3.123 1.00 1.28 O ATOM 0 H GLY A 42 11.020 5.460 4.949 1.00 1.00 H new ATOM 0 HA2 GLY A 42 11.871 8.073 3.975 1.00 1.24 H new ATOM 0 HA3 GLY A 42 12.177 6.728 2.895 1.00 1.24 H new ATOM 716 N GLU A 43 9.620 8.306 2.849 1.00 1.09 N ATOM 717 CA GLU A 43 8.277 8.495 2.330 1.00 0.85 C ATOM 718 C GLU A 43 8.239 8.251 0.822 1.00 0.81 C ATOM 719 O GLU A 43 7.315 7.652 0.278 1.00 0.62 O ATOM 720 CB GLU A 43 7.884 9.928 2.698 1.00 1.01 C ATOM 721 CG GLU A 43 8.534 11.064 1.899 1.00 1.51 C ATOM 722 CD GLU A 43 7.850 11.344 0.554 1.00 2.74 C ATOM 723 OE1 GLU A 43 6.605 11.232 0.492 1.00 3.97 O ATOM 724 OE2 GLU A 43 8.586 11.650 -0.409 1.00 3.55 O ATOM 0 H GLU A 43 10.164 9.168 2.895 1.00 1.09 H new ATOM 0 HA GLU A 43 7.570 7.784 2.758 1.00 0.85 H new ATOM 0 HB2 GLU A 43 6.803 10.018 2.594 1.00 1.01 H new ATOM 0 HB3 GLU A 43 8.116 10.081 3.752 1.00 1.01 H new ATOM 0 HG2 GLU A 43 8.519 11.973 2.500 1.00 1.51 H new ATOM 0 HG3 GLU A 43 9.580 10.817 1.720 1.00 1.51 H new ATOM 731 N GLU A 44 9.303 8.691 0.161 1.00 1.01 N ATOM 732 CA GLU A 44 9.361 8.705 -1.312 1.00 1.07 C ATOM 733 C GLU A 44 9.434 7.276 -1.813 1.00 0.98 C ATOM 734 O GLU A 44 8.799 6.920 -2.804 1.00 0.87 O ATOM 735 CB GLU A 44 10.572 9.474 -1.863 1.00 1.32 C ATOM 736 CG GLU A 44 10.645 9.462 -3.411 1.00 1.98 C ATOM 737 CD GLU A 44 11.993 8.965 -3.943 1.00 2.01 C ATOM 738 OE1 GLU A 44 12.479 7.939 -3.417 1.00 2.47 O ATOM 739 OE2 GLU A 44 12.517 9.620 -4.873 1.00 3.25 O ATOM 0 H GLU A 44 10.144 9.046 0.615 1.00 1.01 H new ATOM 0 HA GLU A 44 8.463 9.214 -1.662 1.00 1.07 H new ATOM 0 HB2 GLU A 44 10.529 10.506 -1.515 1.00 1.32 H new ATOM 0 HB3 GLU A 44 11.486 9.039 -1.458 1.00 1.32 H new ATOM 0 HG2 GLU A 44 9.850 8.827 -3.802 1.00 1.98 H new ATOM 0 HG3 GLU A 44 10.462 10.469 -3.786 1.00 1.98 H new ATOM 746 N VAL A 45 10.151 6.422 -1.086 1.00 1.05 N ATOM 747 CA VAL A 45 10.148 5.022 -1.413 1.00 1.06 C ATOM 748 C VAL A 45 8.728 4.491 -1.331 1.00 0.86 C ATOM 749 O VAL A 45 8.368 3.683 -2.189 1.00 0.90 O ATOM 750 CB VAL A 45 11.098 4.228 -0.520 1.00 1.25 C ATOM 751 CG1 VAL A 45 12.547 4.462 -0.942 1.00 1.82 C ATOM 752 CG2 VAL A 45 10.923 4.552 0.965 1.00 1.46 C ATOM 0 H VAL A 45 10.727 6.680 -0.284 1.00 1.05 H new ATOM 0 HA VAL A 45 10.514 4.900 -2.432 1.00 1.06 H new ATOM 0 HB VAL A 45 10.846 3.176 -0.650 1.00 1.25 H new ATOM 0 HG11 VAL A 45 13.211 3.889 -0.295 1.00 1.82 H new ATOM 0 HG12 VAL A 45 12.681 4.142 -1.975 1.00 1.82 H new ATOM 0 HG13 VAL A 45 12.784 5.523 -0.857 1.00 1.82 H new ATOM 0 HG21 VAL A 45 11.624 3.958 1.552 1.00 1.46 H new ATOM 0 HG22 VAL A 45 11.117 5.612 1.131 1.00 1.46 H new ATOM 0 HG23 VAL A 45 9.904 4.317 1.271 1.00 1.46 H new ATOM 762 N LEU A 46 7.872 4.958 -0.397 1.00 0.68 N ATOM 763 CA LEU A 46 6.533 4.398 -0.513 1.00 0.53 C ATOM 764 C LEU A 46 5.819 4.872 -1.796 1.00 0.44 C ATOM 765 O LEU A 46 4.923 4.188 -2.290 1.00 0.48 O ATOM 766 CB LEU A 46 5.748 4.759 0.730 1.00 0.45 C ATOM 767 CG LEU A 46 6.476 4.507 2.058 1.00 0.47 C ATOM 768 CD1 LEU A 46 5.460 4.296 3.174 1.00 0.58 C ATOM 769 CD2 LEU A 46 7.417 3.302 2.044 1.00 0.76 C ATOM 0 H LEU A 46 8.054 5.631 0.348 1.00 0.68 H new ATOM 0 HA LEU A 46 6.605 3.313 -0.594 1.00 0.53 H new ATOM 0 HB2 LEU A 46 5.478 5.814 0.676 1.00 0.45 H new ATOM 0 HB3 LEU A 46 4.818 4.191 0.731 1.00 0.45 H new ATOM 0 HG LEU A 46 7.087 5.394 2.223 1.00 0.47 H new ATOM 0 HD11 LEU A 46 5.983 4.118 4.113 1.00 0.58 H new ATOM 0 HD12 LEU A 46 4.835 5.184 3.270 1.00 0.58 H new ATOM 0 HD13 LEU A 46 4.834 3.435 2.938 1.00 0.58 H new ATOM 0 HD21 LEU A 46 7.889 3.198 3.021 1.00 0.76 H new ATOM 0 HD22 LEU A 46 6.849 2.400 1.817 1.00 0.76 H new ATOM 0 HD23 LEU A 46 8.185 3.449 1.284 1.00 0.76 H new ATOM 781 N ARG A 47 6.225 6.006 -2.382 1.00 0.45 N ATOM 782 CA ARG A 47 5.699 6.462 -3.666 1.00 0.42 C ATOM 783 C ARG A 47 6.305 5.710 -4.852 1.00 0.42 C ATOM 784 O ARG A 47 5.643 5.596 -5.880 1.00 0.44 O ATOM 785 CB ARG A 47 5.930 7.968 -3.842 1.00 0.53 C ATOM 786 CG ARG A 47 4.902 8.569 -4.812 1.00 1.00 C ATOM 787 CD ARG A 47 5.519 9.731 -5.588 1.00 1.41 C ATOM 788 NE ARG A 47 4.521 10.369 -6.456 1.00 2.52 N ATOM 789 CZ ARG A 47 4.787 11.117 -7.530 1.00 3.39 C ATOM 790 NH1 ARG A 47 6.048 11.359 -7.893 1.00 3.58 N ATOM 791 NH2 ARG A 47 3.774 11.610 -8.239 1.00 4.71 N ATOM 0 H ARG A 47 6.925 6.628 -1.977 1.00 0.45 H new ATOM 0 HA ARG A 47 4.629 6.252 -3.653 1.00 0.42 H new ATOM 0 HB2 ARG A 47 5.859 8.467 -2.875 1.00 0.53 H new ATOM 0 HB3 ARG A 47 6.938 8.144 -4.218 1.00 0.53 H new ATOM 0 HG2 ARG A 47 4.556 7.803 -5.506 1.00 1.00 H new ATOM 0 HG3 ARG A 47 4.029 8.916 -4.258 1.00 1.00 H new ATOM 0 HD2 ARG A 47 5.923 10.465 -4.891 1.00 1.41 H new ATOM 0 HD3 ARG A 47 6.353 9.370 -6.190 1.00 1.41 H new ATOM 0 HE ARG A 47 3.539 10.229 -6.218 1.00 2.52 H new ATOM 0 HH11 ARG A 47 6.819 10.972 -7.349 1.00 3.58 H new ATOM 0 HH12 ARG A 47 6.241 11.931 -8.715 1.00 3.58 H new ATOM 0 HH21 ARG A 47 2.813 11.415 -7.959 1.00 4.71 H new ATOM 0 HH22 ARG A 47 3.959 12.183 -9.062 1.00 4.71 H new ATOM 805 N GLU A 48 7.518 5.165 -4.744 1.00 0.48 N ATOM 806 CA GLU A 48 8.159 4.493 -5.878 1.00 0.54 C ATOM 807 C GLU A 48 7.419 3.212 -6.253 1.00 0.50 C ATOM 808 O GLU A 48 7.548 2.718 -7.370 1.00 0.58 O ATOM 809 CB GLU A 48 9.630 4.161 -5.567 1.00 0.65 C ATOM 810 CG GLU A 48 10.610 5.019 -6.377 1.00 0.74 C ATOM 811 CD GLU A 48 11.850 4.208 -6.765 1.00 1.00 C ATOM 812 OE1 GLU A 48 12.628 3.860 -5.849 1.00 2.22 O ATOM 813 OE2 GLU A 48 11.983 3.911 -7.973 1.00 1.70 O ATOM 0 H GLU A 48 8.074 5.175 -3.889 1.00 0.48 H new ATOM 0 HA GLU A 48 8.121 5.182 -6.721 1.00 0.54 H new ATOM 0 HB2 GLU A 48 9.816 4.310 -4.503 1.00 0.65 H new ATOM 0 HB3 GLU A 48 9.814 3.108 -5.778 1.00 0.65 H new ATOM 0 HG2 GLU A 48 10.118 5.391 -7.275 1.00 0.74 H new ATOM 0 HG3 GLU A 48 10.907 5.890 -5.792 1.00 0.74 H new ATOM 820 N GLN A 49 6.624 2.683 -5.327 1.00 0.43 N ATOM 821 CA GLN A 49 5.833 1.485 -5.537 1.00 0.45 C ATOM 822 C GLN A 49 4.345 1.792 -5.355 1.00 0.40 C ATOM 823 O GLN A 49 3.510 0.888 -5.306 1.00 0.45 O ATOM 824 CB GLN A 49 6.285 0.450 -4.522 1.00 0.54 C ATOM 825 CG GLN A 49 7.778 0.100 -4.593 1.00 0.67 C ATOM 826 CD GLN A 49 8.119 -0.825 -5.757 1.00 0.86 C ATOM 827 OE1 GLN A 49 7.264 -1.219 -6.538 1.00 1.53 O ATOM 828 NE2 GLN A 49 9.381 -1.219 -5.877 1.00 0.94 N ATOM 0 H GLN A 49 6.513 3.085 -4.396 1.00 0.43 H new ATOM 0 HA GLN A 49 5.974 1.110 -6.551 1.00 0.45 H new ATOM 0 HB2 GLN A 49 6.058 0.817 -3.521 1.00 0.54 H new ATOM 0 HB3 GLN A 49 5.704 -0.461 -4.667 1.00 0.54 H new ATOM 0 HG2 GLN A 49 8.357 1.019 -4.685 1.00 0.67 H new ATOM 0 HG3 GLN A 49 8.079 -0.374 -3.659 1.00 0.67 H new ATOM 0 HE21 GLN A 49 10.085 -0.883 -5.219 1.00 0.94 H new ATOM 0 HE22 GLN A 49 9.647 -1.857 -6.627 1.00 0.94 H new ATOM 837 N ALA A 50 4.006 3.072 -5.201 1.00 0.38 N ATOM 838 CA ALA A 50 2.631 3.475 -5.007 1.00 0.44 C ATOM 839 C ALA A 50 1.772 3.039 -6.187 1.00 0.41 C ATOM 840 O ALA A 50 2.213 3.033 -7.333 1.00 0.44 O ATOM 841 CB ALA A 50 2.515 4.985 -4.822 1.00 0.59 C ATOM 0 H ALA A 50 4.674 3.843 -5.208 1.00 0.38 H new ATOM 0 HA ALA A 50 2.273 2.986 -4.101 1.00 0.44 H new ATOM 0 HB1 ALA A 50 1.469 5.255 -4.679 1.00 0.59 H new ATOM 0 HB2 ALA A 50 3.091 5.290 -3.948 1.00 0.59 H new ATOM 0 HB3 ALA A 50 2.902 5.491 -5.707 1.00 0.59 H new ATOM 847 N GLY A 51 0.514 2.717 -5.898 1.00 0.41 N ATOM 848 CA GLY A 51 -0.429 2.221 -6.874 1.00 0.42 C ATOM 849 C GLY A 51 0.073 0.937 -7.534 1.00 0.43 C ATOM 850 O GLY A 51 -0.369 0.611 -8.632 1.00 0.48 O ATOM 0 H GLY A 51 0.123 2.798 -4.960 1.00 0.41 H new ATOM 0 HA2 GLY A 51 -1.388 2.033 -6.392 1.00 0.42 H new ATOM 0 HA3 GLY A 51 -0.599 2.981 -7.637 1.00 0.42 H new ATOM 854 N GLY A 52 1.002 0.224 -6.888 1.00 0.43 N ATOM 855 CA GLY A 52 1.694 -0.913 -7.447 1.00 0.47 C ATOM 856 C GLY A 52 1.937 -1.941 -6.351 1.00 0.48 C ATOM 857 O GLY A 52 1.645 -1.714 -5.176 1.00 0.51 O ATOM 0 H GLY A 52 1.292 0.439 -5.934 1.00 0.43 H new ATOM 0 HA2 GLY A 52 1.104 -1.354 -8.251 1.00 0.47 H new ATOM 0 HA3 GLY A 52 2.642 -0.598 -7.883 1.00 0.47 H new ATOM 861 N ASP A 53 2.456 -3.093 -6.749 1.00 0.52 N ATOM 862 CA ASP A 53 2.777 -4.213 -5.901 1.00 0.50 C ATOM 863 C ASP A 53 4.095 -3.968 -5.168 1.00 0.46 C ATOM 864 O ASP A 53 5.171 -4.257 -5.676 1.00 0.59 O ATOM 865 CB ASP A 53 2.780 -5.510 -6.725 1.00 0.55 C ATOM 866 CG ASP A 53 3.444 -5.450 -8.109 1.00 1.98 C ATOM 867 OD1 ASP A 53 2.885 -4.730 -8.970 1.00 3.08 O ATOM 868 OD2 ASP A 53 4.451 -6.161 -8.312 1.00 3.27 O ATOM 0 H ASP A 53 2.674 -3.273 -7.729 1.00 0.52 H new ATOM 0 HA ASP A 53 2.012 -4.324 -5.132 1.00 0.50 H new ATOM 0 HB2 ASP A 53 3.281 -6.282 -6.141 1.00 0.55 H new ATOM 0 HB3 ASP A 53 1.747 -5.831 -6.858 1.00 0.55 H new ATOM 873 N ALA A 54 4.006 -3.457 -3.934 1.00 0.43 N ATOM 874 CA ALA A 54 5.154 -3.332 -3.045 1.00 0.47 C ATOM 875 C ALA A 54 5.276 -4.581 -2.164 1.00 0.51 C ATOM 876 O ALA A 54 6.248 -4.667 -1.432 1.00 0.55 O ATOM 877 CB ALA A 54 5.096 -2.006 -2.238 1.00 0.50 C ATOM 0 H ALA A 54 3.133 -3.120 -3.529 1.00 0.43 H new ATOM 0 HA ALA A 54 6.067 -3.275 -3.638 1.00 0.47 H new ATOM 0 HB1 ALA A 54 5.965 -1.940 -1.583 1.00 0.50 H new ATOM 0 HB2 ALA A 54 5.095 -1.161 -2.926 1.00 0.50 H new ATOM 0 HB3 ALA A 54 4.187 -1.985 -1.637 1.00 0.50 H new ATOM 883 N THR A 55 4.358 -5.557 -2.228 1.00 0.59 N ATOM 884 CA THR A 55 4.399 -6.794 -1.458 1.00 0.68 C ATOM 885 C THR A 55 5.755 -7.467 -1.526 1.00 0.77 C ATOM 886 O THR A 55 6.296 -7.843 -0.491 1.00 0.81 O ATOM 887 CB THR A 55 3.362 -7.786 -2.010 1.00 0.70 C ATOM 888 OG1 THR A 55 2.122 -7.171 -2.281 1.00 1.07 O ATOM 889 CG2 THR A 55 3.155 -8.926 -1.025 1.00 1.17 C ATOM 0 H THR A 55 3.543 -5.498 -2.839 1.00 0.59 H new ATOM 0 HA THR A 55 4.186 -6.527 -0.423 1.00 0.68 H new ATOM 0 HB THR A 55 3.756 -8.169 -2.951 1.00 0.70 H new ATOM 0 HG1 THR A 55 1.495 -7.838 -2.631 1.00 1.07 H new ATOM 0 HG21 THR A 55 2.419 -9.623 -1.425 1.00 1.17 H new ATOM 0 HG22 THR A 55 4.100 -9.447 -0.867 1.00 1.17 H new ATOM 0 HG23 THR A 55 2.798 -8.526 -0.076 1.00 1.17 H new ATOM 897 N GLU A 56 6.291 -7.615 -2.740 1.00 0.87 N ATOM 898 CA GLU A 56 7.613 -8.180 -2.942 1.00 0.96 C ATOM 899 C GLU A 56 8.611 -7.399 -2.102 1.00 0.85 C ATOM 900 O GLU A 56 9.337 -8.013 -1.349 1.00 1.08 O ATOM 901 CB GLU A 56 7.995 -8.119 -4.423 1.00 1.09 C ATOM 902 CG GLU A 56 7.219 -9.145 -5.262 1.00 2.07 C ATOM 903 CD GLU A 56 8.095 -10.324 -5.697 1.00 3.13 C ATOM 904 OE1 GLU A 56 8.892 -10.127 -6.641 1.00 3.27 O ATOM 905 OE2 GLU A 56 7.924 -11.411 -5.104 1.00 4.48 O ATOM 0 H GLU A 56 5.818 -7.346 -3.602 1.00 0.87 H new ATOM 0 HA GLU A 56 7.618 -9.226 -2.636 1.00 0.96 H new ATOM 0 HB2 GLU A 56 7.801 -7.117 -4.806 1.00 1.09 H new ATOM 0 HB3 GLU A 56 9.065 -8.299 -4.529 1.00 1.09 H new ATOM 0 HG2 GLU A 56 6.373 -9.518 -4.684 1.00 2.07 H new ATOM 0 HG3 GLU A 56 6.810 -8.654 -6.145 1.00 2.07 H new ATOM 912 N ASN A 57 8.605 -6.061 -2.156 1.00 0.67 N ATOM 913 CA ASN A 57 9.520 -5.234 -1.366 1.00 0.59 C ATOM 914 C ASN A 57 9.347 -5.547 0.100 1.00 0.50 C ATOM 915 O ASN A 57 10.275 -6.025 0.749 1.00 0.58 O ATOM 916 CB ASN A 57 9.263 -3.728 -1.574 1.00 0.62 C ATOM 917 CG ASN A 57 10.550 -2.993 -1.849 1.00 0.97 C ATOM 918 OD1 ASN A 57 11.441 -2.948 -1.012 1.00 2.50 O ATOM 919 ND2 ASN A 57 10.648 -2.381 -3.017 1.00 1.33 N ATOM 0 H ASN A 57 7.968 -5.525 -2.746 1.00 0.67 H new ATOM 0 HA ASN A 57 10.533 -5.463 -1.698 1.00 0.59 H new ATOM 0 HB2 ASN A 57 8.573 -3.585 -2.406 1.00 0.62 H new ATOM 0 HB3 ASN A 57 8.784 -3.311 -0.688 1.00 0.62 H new ATOM 0 HD21 ASN A 57 11.488 -1.849 -3.245 1.00 1.33 H new ATOM 0 HD22 ASN A 57 9.884 -2.441 -3.690 1.00 1.33 H new ATOM 926 N PHE A 58 8.141 -5.246 0.589 1.00 0.45 N ATOM 927 CA PHE A 58 7.812 -5.617 2.016 1.00 0.45 C ATOM 928 C PHE A 58 8.443 -6.950 2.487 1.00 0.47 C ATOM 929 O PHE A 58 9.068 -6.991 3.550 1.00 0.50 O ATOM 930 CB PHE A 58 6.299 -5.703 2.313 1.00 0.64 C ATOM 931 CG PHE A 58 5.916 -5.703 3.805 1.00 0.77 C ATOM 932 CD1 PHE A 58 6.247 -6.762 4.682 1.00 2.09 C ATOM 933 CD2 PHE A 58 5.199 -4.611 4.329 1.00 2.13 C ATOM 934 CE1 PHE A 58 5.924 -6.689 6.051 1.00 2.15 C ATOM 935 CE2 PHE A 58 4.838 -4.554 5.686 1.00 2.39 C ATOM 936 CZ PHE A 58 5.228 -5.580 6.556 1.00 1.45 C ATOM 0 H PHE A 58 7.398 -4.774 0.074 1.00 0.45 H new ATOM 0 HA PHE A 58 8.250 -4.787 2.570 1.00 0.45 H new ATOM 0 HB2 PHE A 58 5.803 -4.862 1.828 1.00 0.64 H new ATOM 0 HB3 PHE A 58 5.907 -6.611 1.855 1.00 0.64 H new ATOM 0 HD1 PHE A 58 6.753 -7.636 4.298 1.00 2.09 H new ATOM 0 HD2 PHE A 58 4.920 -3.799 3.674 1.00 2.13 H new ATOM 0 HE1 PHE A 58 6.213 -7.490 6.715 1.00 2.15 H new ATOM 0 HE2 PHE A 58 4.261 -3.720 6.057 1.00 2.39 H new ATOM 0 HZ PHE A 58 4.995 -5.518 7.609 1.00 1.45 H new ATOM 946 N GLU A 59 8.214 -8.049 1.763 1.00 0.63 N ATOM 947 CA GLU A 59 8.611 -9.397 2.187 1.00 0.80 C ATOM 948 C GLU A 59 10.121 -9.605 2.018 1.00 0.81 C ATOM 949 O GLU A 59 10.764 -10.187 2.884 1.00 0.84 O ATOM 950 CB GLU A 59 7.876 -10.447 1.312 1.00 1.04 C ATOM 951 CG GLU A 59 6.678 -11.148 1.969 1.00 1.33 C ATOM 952 CD GLU A 59 7.072 -12.417 2.731 1.00 1.47 C ATOM 953 OE1 GLU A 59 8.028 -12.335 3.530 1.00 2.29 O ATOM 954 OE2 GLU A 59 6.375 -13.440 2.542 1.00 2.22 O ATOM 0 H GLU A 59 7.744 -8.029 0.858 1.00 0.63 H new ATOM 0 HA GLU A 59 8.348 -9.513 3.239 1.00 0.80 H new ATOM 0 HB2 GLU A 59 7.531 -9.956 0.402 1.00 1.04 H new ATOM 0 HB3 GLU A 59 8.596 -11.207 1.010 1.00 1.04 H new ATOM 0 HG2 GLU A 59 6.190 -10.456 2.655 1.00 1.33 H new ATOM 0 HG3 GLU A 59 5.948 -11.404 1.201 1.00 1.33 H new ATOM 961 N ASP A 60 10.678 -9.115 0.905 1.00 0.85 N ATOM 962 CA ASP A 60 12.081 -9.224 0.504 1.00 0.93 C ATOM 963 C ASP A 60 12.942 -8.735 1.651 1.00 0.84 C ATOM 964 O ASP A 60 13.839 -9.429 2.124 1.00 1.02 O ATOM 965 CB ASP A 60 12.389 -8.332 -0.719 1.00 1.01 C ATOM 966 CG ASP A 60 12.607 -9.105 -2.017 1.00 1.75 C ATOM 967 OD1 ASP A 60 11.649 -9.751 -2.489 1.00 3.34 O ATOM 968 OD2 ASP A 60 13.747 -9.031 -2.528 1.00 1.67 O ATOM 0 H ASP A 60 10.125 -8.600 0.219 1.00 0.85 H new ATOM 0 HA ASP A 60 12.285 -10.264 0.249 1.00 0.93 H new ATOM 0 HB2 ASP A 60 11.566 -7.631 -0.860 1.00 1.01 H new ATOM 0 HB3 ASP A 60 13.279 -7.740 -0.508 1.00 1.01 H new ATOM 973 N VAL A 61 12.671 -7.497 2.068 1.00 0.67 N ATOM 974 CA VAL A 61 13.397 -6.898 3.171 1.00 0.78 C ATOM 975 C VAL A 61 13.026 -7.650 4.447 1.00 0.58 C ATOM 976 O VAL A 61 13.903 -7.944 5.255 1.00 0.82 O ATOM 977 CB VAL A 61 13.128 -5.386 3.257 1.00 1.00 C ATOM 978 CG1 VAL A 61 13.485 -4.671 1.941 1.00 2.85 C ATOM 979 CG2 VAL A 61 11.681 -5.074 3.639 1.00 1.99 C ATOM 0 H VAL A 61 11.956 -6.898 1.656 1.00 0.67 H new ATOM 0 HA VAL A 61 14.472 -6.989 3.018 1.00 0.78 H new ATOM 0 HB VAL A 61 13.775 -5.009 4.049 1.00 1.00 H new ATOM 0 HG11 VAL A 61 13.282 -3.605 2.040 1.00 2.85 H new ATOM 0 HG12 VAL A 61 14.542 -4.820 1.721 1.00 2.85 H new ATOM 0 HG13 VAL A 61 12.884 -5.081 1.129 1.00 2.85 H new ATOM 0 HG21 VAL A 61 11.542 -3.994 3.687 1.00 1.99 H new ATOM 0 HG22 VAL A 61 11.009 -5.494 2.891 1.00 1.99 H new ATOM 0 HG23 VAL A 61 11.459 -5.512 4.612 1.00 1.99 H new ATOM 989 N GLY A 62 11.744 -8.001 4.620 1.00 0.41 N ATOM 990 CA GLY A 62 11.342 -8.869 5.705 1.00 0.59 C ATOM 991 C GLY A 62 11.193 -7.995 6.932 1.00 0.95 C ATOM 992 O GLY A 62 11.875 -8.206 7.932 1.00 2.01 O ATOM 0 H GLY A 62 10.980 -7.692 4.019 1.00 0.41 H new ATOM 0 HA2 GLY A 62 10.403 -9.370 5.471 1.00 0.59 H new ATOM 0 HA3 GLY A 62 12.086 -9.648 5.873 1.00 0.59 H new ATOM 996 N HIS A 63 10.327 -6.980 6.806 1.00 0.57 N ATOM 997 CA HIS A 63 10.178 -5.865 7.730 1.00 0.94 C ATOM 998 C HIS A 63 10.178 -6.343 9.179 1.00 1.33 C ATOM 999 O HIS A 63 11.161 -6.176 9.900 1.00 3.14 O ATOM 1000 CB HIS A 63 8.878 -5.103 7.399 1.00 1.03 C ATOM 1001 CG HIS A 63 9.024 -3.868 6.559 1.00 0.94 C ATOM 1002 ND1 HIS A 63 9.368 -3.830 5.236 1.00 0.95 N ATOM 1003 CD2 HIS A 63 8.745 -2.592 6.971 1.00 0.87 C ATOM 1004 CE1 HIS A 63 9.346 -2.542 4.850 1.00 0.91 C ATOM 1005 NE2 HIS A 63 8.965 -1.753 5.872 1.00 0.86 N ATOM 0 H HIS A 63 9.684 -6.918 6.017 1.00 0.57 H new ATOM 0 HA HIS A 63 11.028 -5.193 7.615 1.00 0.94 H new ATOM 0 HB2 HIS A 63 8.202 -5.787 6.886 1.00 1.03 H new ATOM 0 HB3 HIS A 63 8.398 -4.824 8.337 1.00 1.03 H new ATOM 0 HD2 HIS A 63 8.418 -2.291 7.955 1.00 0.87 H new ATOM 0 HE1 HIS A 63 9.598 -2.190 3.860 1.00 0.91 H new ATOM 0 HE2 HIS A 63 8.857 -0.739 5.850 1.00 0.86 H new ATOM 1013 N SER A 64 9.046 -6.903 9.606 1.00 0.73 N ATOM 1014 CA SER A 64 8.786 -7.362 10.959 1.00 0.74 C ATOM 1015 C SER A 64 7.327 -7.810 11.027 1.00 0.93 C ATOM 1016 O SER A 64 6.497 -7.384 10.223 1.00 0.94 O ATOM 1017 CB SER A 64 9.068 -6.255 11.996 1.00 0.82 C ATOM 1018 OG SER A 64 9.021 -4.948 11.461 1.00 2.02 O ATOM 0 H SER A 64 8.252 -7.053 8.984 1.00 0.73 H new ATOM 0 HA SER A 64 9.451 -8.192 11.200 1.00 0.74 H new ATOM 0 HB2 SER A 64 8.341 -6.333 12.804 1.00 0.82 H new ATOM 0 HB3 SER A 64 10.052 -6.423 12.435 1.00 0.82 H new ATOM 0 HG SER A 64 9.207 -4.297 12.170 1.00 2.02 H new ATOM 1024 N THR A 65 6.988 -8.651 12.002 1.00 1.17 N ATOM 1025 CA THR A 65 5.627 -9.102 12.206 1.00 1.39 C ATOM 1026 C THR A 65 4.751 -7.929 12.650 1.00 1.40 C ATOM 1027 O THR A 65 3.677 -7.723 12.096 1.00 1.47 O ATOM 1028 CB THR A 65 5.708 -10.238 13.230 1.00 1.62 C ATOM 1029 OG1 THR A 65 6.483 -11.273 12.663 1.00 1.70 O ATOM 1030 CG2 THR A 65 4.358 -10.793 13.662 1.00 1.88 C ATOM 0 H THR A 65 7.656 -9.035 12.670 1.00 1.17 H new ATOM 0 HA THR A 65 5.159 -9.477 11.295 1.00 1.39 H new ATOM 0 HB THR A 65 6.158 -9.829 14.135 1.00 1.62 H new ATOM 0 HG1 THR A 65 6.553 -12.015 13.299 1.00 1.70 H new ATOM 0 HG21 THR A 65 4.509 -11.593 14.387 1.00 1.88 H new ATOM 0 HG22 THR A 65 3.766 -9.998 14.116 1.00 1.88 H new ATOM 0 HG23 THR A 65 3.831 -11.186 12.793 1.00 1.88 H new ATOM 1038 N ASP A 66 5.226 -7.120 13.599 1.00 1.41 N ATOM 1039 CA ASP A 66 4.445 -6.016 14.161 1.00 1.58 C ATOM 1040 C ASP A 66 4.209 -4.886 13.135 1.00 1.21 C ATOM 1041 O ASP A 66 3.169 -4.239 13.158 1.00 1.30 O ATOM 1042 CB ASP A 66 5.168 -5.482 15.418 1.00 1.95 C ATOM 1043 CG ASP A 66 4.297 -5.390 16.675 1.00 2.49 C ATOM 1044 OD1 ASP A 66 3.110 -5.774 16.607 1.00 3.80 O ATOM 1045 OD2 ASP A 66 4.859 -4.964 17.707 1.00 2.54 O ATOM 0 H ASP A 66 6.160 -7.211 13.999 1.00 1.41 H new ATOM 0 HA ASP A 66 3.459 -6.392 14.434 1.00 1.58 H new ATOM 0 HB2 ASP A 66 6.020 -6.128 15.631 1.00 1.95 H new ATOM 0 HB3 ASP A 66 5.566 -4.492 15.197 1.00 1.95 H new ATOM 1050 N ALA A 67 5.122 -4.683 12.173 1.00 0.84 N ATOM 1051 CA ALA A 67 4.955 -3.813 10.991 1.00 0.64 C ATOM 1052 C ALA A 67 3.855 -4.523 10.170 1.00 0.60 C ATOM 1053 O ALA A 67 2.902 -3.892 9.744 1.00 0.70 O ATOM 1054 CB ALA A 67 6.285 -3.867 10.244 1.00 0.68 C ATOM 0 H ALA A 67 6.035 -5.137 12.195 1.00 0.84 H new ATOM 0 HA ALA A 67 4.694 -2.776 11.202 1.00 0.64 H new ATOM 0 HB1 ALA A 67 6.228 -3.241 9.354 1.00 0.68 H new ATOM 0 HB2 ALA A 67 7.082 -3.504 10.893 1.00 0.68 H new ATOM 0 HB3 ALA A 67 6.496 -4.895 9.951 1.00 0.68 H new ATOM 1060 N ARG A 68 3.897 -5.855 9.971 1.00 0.65 N ATOM 1061 CA ARG A 68 2.877 -6.531 9.154 1.00 0.84 C ATOM 1062 C ARG A 68 1.465 -6.427 9.770 1.00 1.11 C ATOM 1063 O ARG A 68 0.488 -6.708 9.080 1.00 1.35 O ATOM 1064 CB ARG A 68 3.237 -7.996 8.854 1.00 1.30 C ATOM 1065 CG ARG A 68 2.993 -8.303 7.363 1.00 1.71 C ATOM 1066 CD ARG A 68 3.848 -9.493 6.928 1.00 2.56 C ATOM 1067 NE ARG A 68 3.130 -10.366 5.983 1.00 3.10 N ATOM 1068 CZ ARG A 68 2.192 -11.256 6.337 1.00 3.24 C ATOM 1069 NH1 ARG A 68 1.869 -11.394 7.623 1.00 3.61 N ATOM 1070 NH2 ARG A 68 1.575 -11.997 5.415 1.00 3.87 N ATOM 0 H ARG A 68 4.612 -6.472 10.357 1.00 0.65 H new ATOM 0 HA ARG A 68 2.861 -5.998 8.203 1.00 0.84 H new ATOM 0 HB2 ARG A 68 4.281 -8.182 9.106 1.00 1.30 H new ATOM 0 HB3 ARG A 68 2.636 -8.661 9.474 1.00 1.30 H new ATOM 0 HG2 ARG A 68 1.938 -8.522 7.196 1.00 1.71 H new ATOM 0 HG3 ARG A 68 3.237 -7.429 6.759 1.00 1.71 H new ATOM 0 HD2 ARG A 68 4.765 -9.131 6.463 1.00 2.56 H new ATOM 0 HD3 ARG A 68 4.141 -10.070 7.805 1.00 2.56 H new ATOM 0 HE ARG A 68 3.362 -10.288 4.993 1.00 3.10 H new ATOM 0 HH11 ARG A 68 2.335 -10.825 8.330 1.00 3.61 H new ATOM 0 HH12 ARG A 68 1.156 -12.069 7.900 1.00 3.61 H new ATOM 0 HH21 ARG A 68 1.815 -11.889 4.430 1.00 3.87 H new ATOM 0 HH22 ARG A 68 0.863 -12.671 5.695 1.00 3.87 H new ATOM 1084 N GLU A 69 1.343 -6.029 11.043 1.00 1.17 N ATOM 1085 CA GLU A 69 0.079 -5.899 11.768 1.00 1.50 C ATOM 1086 C GLU A 69 -0.372 -4.451 11.863 1.00 1.32 C ATOM 1087 O GLU A 69 -1.537 -4.169 11.597 1.00 1.26 O ATOM 1088 CB GLU A 69 0.233 -6.457 13.194 1.00 2.12 C ATOM 1089 CG GLU A 69 -0.278 -7.898 13.301 1.00 2.56 C ATOM 1090 CD GLU A 69 -1.458 -8.041 14.273 1.00 3.17 C ATOM 1091 OE1 GLU A 69 -1.330 -7.570 15.424 1.00 2.74 O ATOM 1092 OE2 GLU A 69 -2.475 -8.633 13.847 1.00 4.69 O ATOM 0 H GLU A 69 2.151 -5.781 11.613 1.00 1.17 H new ATOM 0 HA GLU A 69 -0.671 -6.463 11.213 1.00 1.50 H new ATOM 0 HB2 GLU A 69 1.282 -6.421 13.487 1.00 2.12 H new ATOM 0 HB3 GLU A 69 -0.315 -5.825 13.893 1.00 2.12 H new ATOM 0 HG2 GLU A 69 -0.583 -8.245 12.314 1.00 2.56 H new ATOM 0 HG3 GLU A 69 0.537 -8.544 13.628 1.00 2.56 H new ATOM 1099 N LEU A 70 0.505 -3.507 12.210 1.00 1.42 N ATOM 1100 CA LEU A 70 0.101 -2.125 12.326 1.00 1.70 C ATOM 1101 C LEU A 70 -0.353 -1.656 10.967 1.00 1.34 C ATOM 1102 O LEU A 70 -1.236 -0.814 10.883 1.00 1.53 O ATOM 1103 CB LEU A 70 1.236 -1.277 12.920 1.00 2.24 C ATOM 1104 CG LEU A 70 2.083 -0.373 12.021 1.00 1.16 C ATOM 1105 CD1 LEU A 70 2.840 -1.178 10.992 1.00 2.87 C ATOM 1106 CD2 LEU A 70 1.259 0.717 11.393 1.00 1.74 C ATOM 0 H LEU A 70 1.489 -3.683 12.412 1.00 1.42 H new ATOM 0 HA LEU A 70 -0.734 -2.016 13.018 1.00 1.70 H new ATOM 0 HB2 LEU A 70 0.795 -0.643 13.690 1.00 2.24 H new ATOM 0 HB3 LEU A 70 1.919 -1.961 13.423 1.00 2.24 H new ATOM 0 HG LEU A 70 2.823 0.119 12.652 1.00 1.16 H new ATOM 0 HD11 LEU A 70 3.432 -0.507 10.369 1.00 2.87 H new ATOM 0 HD12 LEU A 70 3.501 -1.883 11.496 1.00 2.87 H new ATOM 0 HD13 LEU A 70 2.134 -1.725 10.367 1.00 2.87 H new ATOM 0 HD21 LEU A 70 1.896 1.337 10.762 1.00 1.74 H new ATOM 0 HD22 LEU A 70 0.470 0.273 10.786 1.00 1.74 H new ATOM 0 HD23 LEU A 70 0.813 1.332 12.175 1.00 1.74 H new ATOM 1118 N SER A 71 0.221 -2.225 9.902 1.00 1.00 N ATOM 1119 CA SER A 71 -0.146 -1.871 8.543 1.00 1.19 C ATOM 1120 C SER A 71 -1.646 -1.973 8.341 1.00 1.00 C ATOM 1121 O SER A 71 -2.234 -1.227 7.571 1.00 1.33 O ATOM 1122 CB SER A 71 0.564 -2.746 7.526 1.00 1.33 C ATOM 1123 OG SER A 71 1.939 -2.579 7.705 1.00 2.60 O ATOM 0 H SER A 71 0.947 -2.938 9.965 1.00 1.00 H new ATOM 0 HA SER A 71 0.166 -0.838 8.388 1.00 1.19 H new ATOM 0 HB2 SER A 71 0.285 -3.791 7.661 1.00 1.33 H new ATOM 0 HB3 SER A 71 0.274 -2.467 6.513 1.00 1.33 H new ATOM 0 HG SER A 71 2.238 -3.120 8.465 1.00 2.60 H new ATOM 1129 N LYS A 72 -2.298 -2.889 9.054 1.00 0.63 N ATOM 1130 CA LYS A 72 -3.731 -3.101 8.969 1.00 0.78 C ATOM 1131 C LYS A 72 -4.533 -1.815 9.231 1.00 0.66 C ATOM 1132 O LYS A 72 -5.669 -1.721 8.784 1.00 0.85 O ATOM 1133 CB LYS A 72 -4.100 -4.229 9.945 1.00 0.98 C ATOM 1134 CG LYS A 72 -5.297 -5.023 9.418 1.00 1.53 C ATOM 1135 CD LYS A 72 -4.824 -6.363 8.840 1.00 3.04 C ATOM 1136 CE LYS A 72 -5.937 -6.961 7.980 1.00 3.73 C ATOM 1137 NZ LYS A 72 -5.951 -6.368 6.625 1.00 5.55 N ATOM 0 H LYS A 72 -1.833 -3.511 9.715 1.00 0.63 H new ATOM 0 HA LYS A 72 -3.997 -3.393 7.953 1.00 0.78 H new ATOM 0 HB2 LYS A 72 -3.247 -4.894 10.081 1.00 0.98 H new ATOM 0 HB3 LYS A 72 -4.337 -3.809 10.923 1.00 0.98 H new ATOM 0 HG2 LYS A 72 -6.012 -5.197 10.223 1.00 1.53 H new ATOM 0 HG3 LYS A 72 -5.815 -4.449 8.650 1.00 1.53 H new ATOM 0 HD2 LYS A 72 -3.925 -6.217 8.242 1.00 3.04 H new ATOM 0 HD3 LYS A 72 -4.563 -7.049 9.646 1.00 3.04 H new ATOM 0 HE2 LYS A 72 -5.801 -8.040 7.905 1.00 3.73 H new ATOM 0 HE3 LYS A 72 -6.900 -6.794 8.462 1.00 3.73 H new ATOM 0 HZ1 LYS A 72 -6.836 -6.624 6.143 1.00 5.55 H new ATOM 0 HZ2 LYS A 72 -5.883 -5.333 6.698 1.00 5.55 H new ATOM 0 HZ3 LYS A 72 -5.143 -6.730 6.079 1.00 5.55 H new ATOM 1151 N THR A 73 -3.931 -0.798 9.853 1.00 0.49 N ATOM 1152 CA THR A 73 -4.485 0.529 10.104 1.00 0.51 C ATOM 1153 C THR A 73 -4.480 1.433 8.863 1.00 0.47 C ATOM 1154 O THR A 73 -4.723 2.633 8.985 1.00 0.71 O ATOM 1155 CB THR A 73 -3.762 1.152 11.312 1.00 0.64 C ATOM 1156 OG1 THR A 73 -4.651 2.023 11.971 1.00 1.20 O ATOM 1157 CG2 THR A 73 -2.496 1.944 10.980 1.00 1.24 C ATOM 0 H THR A 73 -2.982 -0.889 10.217 1.00 0.49 H new ATOM 0 HA THR A 73 -5.542 0.424 10.347 1.00 0.51 H new ATOM 0 HB THR A 73 -3.447 0.309 11.927 1.00 0.64 H new ATOM 0 HG1 THR A 73 -5.064 2.625 11.317 1.00 1.20 H new ATOM 0 HG21 THR A 73 -2.064 2.341 11.899 1.00 1.24 H new ATOM 0 HG22 THR A 73 -1.774 1.289 10.493 1.00 1.24 H new ATOM 0 HG23 THR A 73 -2.747 2.768 10.312 1.00 1.24 H new ATOM 1165 N PHE A 74 -4.196 0.872 7.685 1.00 0.51 N ATOM 1166 CA PHE A 74 -4.039 1.582 6.427 1.00 0.61 C ATOM 1167 C PHE A 74 -4.900 0.979 5.324 1.00 0.62 C ATOM 1168 O PHE A 74 -5.233 1.666 4.366 1.00 0.81 O ATOM 1169 CB PHE A 74 -2.577 1.476 6.009 1.00 0.70 C ATOM 1170 CG PHE A 74 -1.581 2.049 6.971 1.00 0.66 C ATOM 1171 CD1 PHE A 74 -1.772 3.310 7.562 1.00 1.96 C ATOM 1172 CD2 PHE A 74 -0.440 1.294 7.266 1.00 1.49 C ATOM 1173 CE1 PHE A 74 -0.826 3.798 8.475 1.00 1.94 C ATOM 1174 CE2 PHE A 74 0.495 1.781 8.174 1.00 1.58 C ATOM 1175 CZ PHE A 74 0.301 3.020 8.781 1.00 0.78 C ATOM 0 H PHE A 74 -4.065 -0.135 7.585 1.00 0.51 H new ATOM 0 HA PHE A 74 -4.349 2.617 6.571 1.00 0.61 H new ATOM 0 HB2 PHE A 74 -2.339 0.424 5.852 1.00 0.70 H new ATOM 0 HB3 PHE A 74 -2.456 1.977 5.048 1.00 0.70 H new ATOM 0 HD1 PHE A 74 -2.642 3.900 7.314 1.00 1.96 H new ATOM 0 HD2 PHE A 74 -0.286 0.337 6.790 1.00 1.49 H new ATOM 0 HE1 PHE A 74 -0.964 4.764 8.938 1.00 1.94 H new ATOM 0 HE2 PHE A 74 1.373 1.197 8.409 1.00 1.58 H new ATOM 0 HZ PHE A 74 1.025 3.385 9.494 1.00 0.78 H new ATOM 1185 N ILE A 75 -5.215 -0.318 5.398 1.00 0.49 N ATOM 1186 CA ILE A 75 -6.019 -0.978 4.390 1.00 0.44 C ATOM 1187 C ILE A 75 -7.329 -0.214 4.234 1.00 0.48 C ATOM 1188 O ILE A 75 -7.963 0.178 5.210 1.00 0.54 O ATOM 1189 CB ILE A 75 -6.174 -2.473 4.757 1.00 0.46 C ATOM 1190 CG1 ILE A 75 -5.718 -3.394 3.612 1.00 0.71 C ATOM 1191 CG2 ILE A 75 -7.604 -2.854 5.159 1.00 0.62 C ATOM 1192 CD1 ILE A 75 -4.711 -4.471 4.032 1.00 1.33 C ATOM 0 H ILE A 75 -4.917 -0.929 6.158 1.00 0.49 H new ATOM 0 HA ILE A 75 -5.542 -0.967 3.410 1.00 0.44 H new ATOM 0 HB ILE A 75 -5.528 -2.617 5.623 1.00 0.46 H new ATOM 0 HG12 ILE A 75 -6.594 -3.880 3.182 1.00 0.71 H new ATOM 0 HG13 ILE A 75 -5.273 -2.784 2.826 1.00 0.71 H new ATOM 0 HG21 ILE A 75 -7.643 -3.915 5.404 1.00 0.62 H new ATOM 0 HG22 ILE A 75 -7.905 -2.270 6.029 1.00 0.62 H new ATOM 0 HG23 ILE A 75 -8.282 -2.648 4.331 1.00 0.62 H new ATOM 0 HD11 ILE A 75 -4.442 -5.076 3.166 1.00 1.33 H new ATOM 0 HD12 ILE A 75 -3.816 -3.996 4.434 1.00 1.33 H new ATOM 0 HD13 ILE A 75 -5.157 -5.109 4.795 1.00 1.33 H new ATOM 1204 N ILE A 76 -7.710 -0.013 2.980 1.00 0.61 N ATOM 1205 CA ILE A 76 -8.907 0.708 2.580 1.00 0.69 C ATOM 1206 C ILE A 76 -9.709 -0.145 1.601 1.00 0.72 C ATOM 1207 O ILE A 76 -10.720 0.292 1.066 1.00 0.89 O ATOM 1208 CB ILE A 76 -8.534 2.091 2.009 1.00 0.66 C ATOM 1209 CG1 ILE A 76 -7.498 1.999 0.863 1.00 0.48 C ATOM 1210 CG2 ILE A 76 -8.072 3.025 3.137 1.00 0.86 C ATOM 1211 CD1 ILE A 76 -8.180 2.045 -0.484 1.00 0.67 C ATOM 0 H ILE A 76 -7.173 -0.361 2.186 1.00 0.61 H new ATOM 0 HA ILE A 76 -9.542 0.894 3.446 1.00 0.69 H new ATOM 0 HB ILE A 76 -9.430 2.519 1.561 1.00 0.66 H new ATOM 0 HG12 ILE A 76 -6.787 2.821 0.943 1.00 0.48 H new ATOM 0 HG13 ILE A 76 -6.928 1.074 0.955 1.00 0.48 H new ATOM 0 HG21 ILE A 76 -7.812 3.998 2.720 1.00 0.86 H new ATOM 0 HG22 ILE A 76 -8.876 3.145 3.863 1.00 0.86 H new ATOM 0 HG23 ILE A 76 -7.199 2.596 3.630 1.00 0.86 H new ATOM 0 HD11 ILE A 76 -7.431 1.979 -1.273 1.00 0.67 H new ATOM 0 HD12 ILE A 76 -8.873 1.208 -0.570 1.00 0.67 H new ATOM 0 HD13 ILE A 76 -8.729 2.982 -0.582 1.00 0.67 H new ATOM 1223 N GLY A 77 -9.284 -1.383 1.354 1.00 0.65 N ATOM 1224 CA GLY A 77 -10.040 -2.297 0.527 1.00 0.73 C ATOM 1225 C GLY A 77 -9.117 -3.390 0.024 1.00 0.62 C ATOM 1226 O GLY A 77 -7.959 -3.479 0.435 1.00 0.63 O ATOM 0 H GLY A 77 -8.414 -1.769 1.721 1.00 0.65 H new ATOM 0 HA2 GLY A 77 -10.860 -2.731 1.099 1.00 0.73 H new ATOM 0 HA3 GLY A 77 -10.485 -1.764 -0.313 1.00 0.73 H new ATOM 1230 N GLU A 78 -9.621 -4.213 -0.889 1.00 0.68 N ATOM 1231 CA GLU A 78 -8.794 -5.152 -1.613 1.00 0.67 C ATOM 1232 C GLU A 78 -9.061 -4.963 -3.097 1.00 0.65 C ATOM 1233 O GLU A 78 -9.939 -4.176 -3.469 1.00 0.66 O ATOM 1234 CB GLU A 78 -9.030 -6.574 -1.083 1.00 0.88 C ATOM 1235 CG GLU A 78 -10.358 -7.214 -1.506 1.00 2.04 C ATOM 1236 CD GLU A 78 -10.684 -8.468 -0.679 1.00 2.02 C ATOM 1237 OE1 GLU A 78 -10.163 -8.582 0.459 1.00 2.07 O ATOM 1238 OE2 GLU A 78 -11.433 -9.321 -1.206 1.00 3.09 O ATOM 0 H GLU A 78 -10.609 -4.243 -1.142 1.00 0.68 H new ATOM 0 HA GLU A 78 -7.730 -4.973 -1.459 1.00 0.67 H new ATOM 0 HB2 GLU A 78 -8.213 -7.211 -1.422 1.00 0.88 H new ATOM 0 HB3 GLU A 78 -8.986 -6.551 0.006 1.00 0.88 H new ATOM 0 HG2 GLU A 78 -11.162 -6.487 -1.394 1.00 2.04 H new ATOM 0 HG3 GLU A 78 -10.312 -7.479 -2.562 1.00 2.04 H new ATOM 1245 N LEU A 79 -8.274 -5.638 -3.938 1.00 0.76 N ATOM 1246 CA LEU A 79 -8.496 -5.596 -5.365 1.00 0.83 C ATOM 1247 C LEU A 79 -9.919 -6.041 -5.701 1.00 0.65 C ATOM 1248 O LEU A 79 -10.553 -6.777 -4.947 1.00 0.88 O ATOM 1249 CB LEU A 79 -7.452 -6.480 -6.074 1.00 1.33 C ATOM 1250 CG LEU A 79 -6.082 -5.831 -6.328 1.00 0.76 C ATOM 1251 CD1 LEU A 79 -6.242 -4.374 -6.702 1.00 1.60 C ATOM 1252 CD2 LEU A 79 -5.099 -5.932 -5.159 1.00 1.37 C ATOM 0 H LEU A 79 -7.484 -6.214 -3.647 1.00 0.76 H new ATOM 0 HA LEU A 79 -8.382 -4.571 -5.718 1.00 0.83 H new ATOM 0 HB2 LEU A 79 -7.301 -7.379 -5.477 1.00 1.33 H new ATOM 0 HB3 LEU A 79 -7.864 -6.798 -7.031 1.00 1.33 H new ATOM 0 HG LEU A 79 -5.654 -6.404 -7.150 1.00 0.76 H new ATOM 0 HD11 LEU A 79 -5.261 -3.934 -6.877 1.00 1.60 H new ATOM 0 HD12 LEU A 79 -6.843 -4.295 -7.608 1.00 1.60 H new ATOM 0 HD13 LEU A 79 -6.738 -3.842 -5.890 1.00 1.60 H new ATOM 0 HD21 LEU A 79 -4.161 -5.447 -5.429 1.00 1.37 H new ATOM 0 HD22 LEU A 79 -5.523 -5.440 -4.284 1.00 1.37 H new ATOM 0 HD23 LEU A 79 -4.912 -6.981 -4.930 1.00 1.37 H new ATOM 1264 N HIS A 80 -10.426 -5.572 -6.843 1.00 0.62 N ATOM 1265 CA HIS A 80 -11.785 -5.853 -7.277 1.00 0.86 C ATOM 1266 C HIS A 80 -12.066 -7.354 -7.283 1.00 1.22 C ATOM 1267 O HIS A 80 -11.154 -8.163 -7.445 1.00 1.30 O ATOM 1268 CB HIS A 80 -12.025 -5.286 -8.687 1.00 0.89 C ATOM 1269 CG HIS A 80 -13.171 -4.312 -8.761 1.00 1.07 C ATOM 1270 ND1 HIS A 80 -14.212 -4.320 -9.666 1.00 1.52 N ATOM 1271 CD2 HIS A 80 -13.355 -3.245 -7.933 1.00 1.24 C ATOM 1272 CE1 HIS A 80 -15.005 -3.272 -9.372 1.00 1.57 C ATOM 1273 NE2 HIS A 80 -14.525 -2.594 -8.322 1.00 1.38 N ATOM 0 H HIS A 80 -9.900 -4.986 -7.491 1.00 0.62 H new ATOM 0 HA HIS A 80 -12.462 -5.374 -6.569 1.00 0.86 H new ATOM 0 HB2 HIS A 80 -11.116 -4.791 -9.029 1.00 0.89 H new ATOM 0 HB3 HIS A 80 -12.216 -6.111 -9.373 1.00 0.89 H new ATOM 0 HD2 HIS A 80 -12.708 -2.955 -7.118 1.00 1.24 H new ATOM 0 HE1 HIS A 80 -15.905 -3.014 -9.910 1.00 1.57 H new ATOM 0 HE2 HIS A 80 -14.934 -1.765 -7.892 1.00 1.38 H new