USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 467 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 116 LYS NZ :NH3+ -152:sc= -2.03! (180deg=-1.91) USER MOD Set 1.2: A 120 GLN : amide:sc= -0.631 K(o=-2.7,f=-1.5) USER MOD Set 2.1: A 65 GLN : amide:sc= -0.978 K(o=-2.6,f=-1.2) USER MOD Set 2.2: A 108 HIS : no HE2:sc= -1.58 K(o=-2.6,f=-7.5!) USER MOD Set 3.1: A 90 GLN : amide:sc= -2.77 K(o=-2.8,f=-0.58) USER MOD Set 3.2: A 94 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 67 CYS SG : rot 50:sc= 0.817 USER MOD Set 4.2: A 76 CYS SG : rot -166:sc= 0.418 USER MOD Set 4.3: A 112 CYS SG : rot -81:sc= 1.13 USER MOD Set 4.4: A 115 HIS : no HE2:sc= -0.388 K(o=2,f=0.5) USER MOD Single : A 68 CYS SG : rot -172:sc= -0.43 USER MOD Single : A 82 ASN : amide:sc= -1.05 K(o=-1,f=-8.4!) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 145:sc= -0.365 (180deg=-1.57!) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 SER OG : rot 76:sc= 1.22 USER MOD Single : A 95 GLN : amide:sc= -0.502 X(o=-0.5,f=-0.081) USER MOD Single : A 96 LYS NZ :NH3+ -165:sc= -0.763 (180deg=-1.04) USER MOD Single : A 97 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 LYS NZ :NH3+ 158:sc= -0.359 (180deg=-1.23!) USER MOD Single : A 104 LYS NZ :NH3+ -155:sc= -0.27 (180deg=-0.999) USER MOD Single : A 105 SER OG : rot 180:sc= -0.178 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 121 SER OG : rot -63:sc= 0.56 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.200 -3.460 8.197 1.00 0.00 N ATOM 46 CA GLN A 65 -11.340 -3.983 6.843 1.00 0.00 C ATOM 47 C GLN A 65 -10.134 -4.823 6.453 1.00 0.00 C ATOM 48 O GLN A 65 -9.244 -5.067 7.267 1.00 0.00 O ATOM 49 CB GLN A 65 -11.507 -2.832 5.854 1.00 0.00 C ATOM 50 CG GLN A 65 -12.639 -1.884 6.217 1.00 0.00 C ATOM 51 CD GLN A 65 -12.885 -0.820 5.163 1.00 0.00 C ATOM 52 OE1 GLN A 65 -14.020 -0.388 4.959 1.00 0.00 O ATOM 53 NE2 GLN A 65 -11.825 -0.383 4.490 1.00 0.00 N ATOM 0 HA GLN A 65 -12.225 -4.619 6.815 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.575 -2.270 5.801 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.689 -3.240 4.860 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.553 -2.459 6.365 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.410 -1.400 7.167 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -10.901 -0.767 4.689 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -11.936 0.336 3.775 1.00 0.00 H new ATOM 62 N LEU A 66 -10.106 -5.262 5.201 1.00 0.00 N ATOM 63 CA LEU A 66 -9.002 -6.071 4.715 1.00 0.00 C ATOM 64 C LEU A 66 -8.263 -5.395 3.571 1.00 0.00 C ATOM 65 O LEU A 66 -8.851 -4.669 2.773 1.00 0.00 O ATOM 66 CB LEU A 66 -9.488 -7.447 4.297 1.00 0.00 C ATOM 67 CG LEU A 66 -8.973 -8.552 5.204 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.915 -8.789 6.367 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.751 -9.818 4.428 1.00 0.00 C ATOM 0 H LEU A 66 -10.831 -5.072 4.510 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.296 -6.184 5.538 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.578 -7.459 4.300 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -9.169 -7.645 3.274 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.015 -8.231 5.612 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.520 -9.585 6.999 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.008 -7.874 6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.895 -9.079 5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -8.382 -10.595 5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -9.691 -10.140 3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.018 -9.639 3.642 1.00 0.00 H new ATOM 81 N CYS A 67 -6.963 -5.647 3.508 1.00 0.00 N ATOM 82 CA CYS A 67 -6.107 -5.072 2.479 1.00 0.00 C ATOM 83 C CYS A 67 -6.716 -5.243 1.089 1.00 0.00 C ATOM 84 O CYS A 67 -7.559 -6.114 0.871 1.00 0.00 O ATOM 85 CB CYS A 67 -4.731 -5.729 2.540 1.00 0.00 C ATOM 86 SG CYS A 67 -3.500 -4.980 1.453 1.00 0.00 S ATOM 0 H CYS A 67 -6.473 -6.253 4.166 1.00 0.00 H new ATOM 0 HA CYS A 67 -6.010 -4.003 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.366 -5.686 3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.833 -6.783 2.282 1.00 0.00 H new ATOM 0 HG CYS A 67 -3.492 -3.692 1.629 1.00 0.00 H new ATOM 91 N CYS A 68 -6.277 -4.407 0.148 1.00 0.00 N ATOM 92 CA CYS A 68 -6.789 -4.456 -1.219 1.00 0.00 C ATOM 93 C CYS A 68 -5.660 -4.423 -2.246 1.00 0.00 C ATOM 94 O CYS A 68 -5.839 -3.944 -3.365 1.00 0.00 O ATOM 95 CB CYS A 68 -7.750 -3.291 -1.460 1.00 0.00 C ATOM 96 SG CYS A 68 -9.174 -3.280 -0.347 1.00 0.00 S ATOM 0 H CYS A 68 -5.570 -3.690 0.308 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.322 -5.399 -1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.205 -2.353 -1.348 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.105 -3.332 -2.490 1.00 0.00 H new ATOM 0 HG CYS A 68 -10.015 -2.364 -0.727 1.00 0.00 H new ATOM 102 N LEU A 69 -4.496 -4.928 -1.857 1.00 0.00 N ATOM 103 CA LEU A 69 -3.347 -4.981 -2.751 1.00 0.00 C ATOM 104 C LEU A 69 -2.998 -6.429 -3.057 1.00 0.00 C ATOM 105 O LEU A 69 -3.489 -7.345 -2.398 1.00 0.00 O ATOM 106 CB LEU A 69 -2.136 -4.280 -2.130 1.00 0.00 C ATOM 107 CG LEU A 69 -2.357 -2.821 -1.736 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.052 -2.198 -1.262 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.934 -2.033 -2.903 1.00 0.00 C ATOM 0 H LEU A 69 -4.323 -5.307 -0.926 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.609 -4.464 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.830 -4.836 -1.244 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.308 -4.327 -2.837 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.074 -2.789 -0.915 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.225 -1.158 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.680 -2.747 -0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.315 -2.242 -2.064 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.084 -0.996 -2.603 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.242 -2.070 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.889 -2.467 -3.199 1.00 0.00 H new ATOM 121 N ARG A 70 -2.153 -6.634 -4.056 1.00 0.00 N ATOM 122 CA ARG A 70 -1.748 -7.979 -4.436 1.00 0.00 C ATOM 123 C ARG A 70 -0.233 -8.084 -4.534 1.00 0.00 C ATOM 124 O ARG A 70 0.427 -7.191 -5.066 1.00 0.00 O ATOM 125 CB ARG A 70 -2.376 -8.372 -5.773 1.00 0.00 C ATOM 126 CG ARG A 70 -3.888 -8.231 -5.807 1.00 0.00 C ATOM 127 CD ARG A 70 -4.481 -8.973 -6.993 1.00 0.00 C ATOM 128 NE ARG A 70 -4.426 -10.425 -6.810 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.469 -11.193 -6.481 1.00 0.00 C ATOM 130 NH1 ARG A 70 -6.667 -10.664 -6.256 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.309 -12.503 -6.367 1.00 0.00 N ATOM 0 H ARG A 70 -1.736 -5.890 -4.616 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.098 -8.662 -3.662 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.945 -7.754 -6.561 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.112 -9.405 -5.998 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.313 -8.620 -4.882 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.157 -7.176 -5.863 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.517 -8.664 -7.134 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.940 -8.700 -7.899 1.00 0.00 H new ATOM 0 HE ARG A 70 -3.525 -10.884 -6.944 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -6.802 -9.656 -6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -7.452 -11.266 -6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.393 -12.921 -6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -6.102 -13.094 -6.116 1.00 0.00 H new ATOM 145 N GLU A 71 0.314 -9.173 -4.013 1.00 0.00 N ATOM 146 CA GLU A 71 1.750 -9.396 -4.061 1.00 0.00 C ATOM 147 C GLU A 71 2.061 -10.588 -4.959 1.00 0.00 C ATOM 148 O GLU A 71 1.858 -11.741 -4.576 1.00 0.00 O ATOM 149 CB GLU A 71 2.311 -9.622 -2.656 1.00 0.00 C ATOM 150 CG GLU A 71 3.826 -9.534 -2.591 1.00 0.00 C ATOM 151 CD GLU A 71 4.357 -9.618 -1.174 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.788 -10.389 -0.373 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.338 -8.909 -0.865 1.00 0.00 O ATOM 0 H GLU A 71 -0.215 -9.914 -3.553 1.00 0.00 H new ATOM 0 HA GLU A 71 2.227 -8.508 -4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.882 -8.884 -1.978 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.996 -10.603 -2.300 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.258 -10.339 -3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.151 -8.596 -3.041 1.00 0.00 H new ATOM 160 N ASP A 72 2.547 -10.295 -6.161 1.00 0.00 N ATOM 161 CA ASP A 72 2.871 -11.328 -7.137 1.00 0.00 C ATOM 162 C ASP A 72 1.596 -11.936 -7.705 1.00 0.00 C ATOM 163 O ASP A 72 1.524 -13.138 -7.960 1.00 0.00 O ATOM 164 CB ASP A 72 3.746 -12.413 -6.509 1.00 0.00 C ATOM 165 CG ASP A 72 5.086 -12.536 -7.207 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.726 -11.491 -7.449 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.496 -13.676 -7.512 1.00 0.00 O ATOM 0 H ASP A 72 2.726 -9.344 -6.483 1.00 0.00 H new ATOM 0 HA ASP A 72 3.432 -10.868 -7.951 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.906 -12.185 -5.455 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.225 -13.369 -6.553 1.00 0.00 H new ATOM 172 N GLY A 73 0.591 -11.089 -7.904 1.00 0.00 N ATOM 173 CA GLY A 73 -0.672 -11.545 -8.446 1.00 0.00 C ATOM 174 C GLY A 73 -1.570 -12.184 -7.400 1.00 0.00 C ATOM 175 O GLY A 73 -2.674 -12.625 -7.719 1.00 0.00 O ATOM 0 H GLY A 73 0.631 -10.091 -7.698 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.193 -10.701 -8.898 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.481 -12.265 -9.242 1.00 0.00 H new ATOM 179 N GLU A 74 -1.111 -12.232 -6.150 1.00 0.00 N ATOM 180 CA GLU A 74 -1.903 -12.832 -5.083 1.00 0.00 C ATOM 181 C GLU A 74 -2.334 -11.806 -4.042 1.00 0.00 C ATOM 182 O GLU A 74 -1.669 -10.793 -3.828 1.00 0.00 O ATOM 183 CB GLU A 74 -1.139 -13.979 -4.417 1.00 0.00 C ATOM 184 CG GLU A 74 -1.248 -15.298 -5.168 1.00 0.00 C ATOM 185 CD GLU A 74 -2.670 -15.607 -5.598 1.00 0.00 C ATOM 186 OE1 GLU A 74 -3.573 -15.578 -4.735 1.00 0.00 O ATOM 187 OE2 GLU A 74 -2.883 -15.860 -6.803 1.00 0.00 O ATOM 0 H GLU A 74 -0.205 -11.867 -5.856 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.807 -13.231 -5.543 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -0.088 -13.704 -4.333 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -1.515 -14.115 -3.403 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -0.605 -15.266 -6.048 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -0.880 -16.105 -4.534 1.00 0.00 H new ATOM 194 N ARG A 75 -3.459 -12.099 -3.395 1.00 0.00 N ATOM 195 CA ARG A 75 -4.039 -11.223 -2.380 1.00 0.00 C ATOM 196 C ARG A 75 -3.138 -11.094 -1.155 1.00 0.00 C ATOM 197 O ARG A 75 -2.164 -11.832 -1.001 1.00 0.00 O ATOM 198 CB ARG A 75 -5.405 -11.769 -1.961 1.00 0.00 C ATOM 199 CG ARG A 75 -6.427 -10.697 -1.613 1.00 0.00 C ATOM 200 CD ARG A 75 -6.639 -9.734 -2.769 1.00 0.00 C ATOM 201 NE ARG A 75 -7.999 -9.196 -2.791 1.00 0.00 N ATOM 202 CZ ARG A 75 -9.006 -9.738 -3.476 1.00 0.00 C ATOM 203 NH1 ARG A 75 -8.829 -10.859 -4.165 1.00 0.00 N ATOM 204 NH2 ARG A 75 -10.202 -9.166 -3.456 1.00 0.00 N ATOM 0 H ARG A 75 -3.995 -12.951 -3.560 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.147 -10.229 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.801 -12.384 -2.769 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -5.273 -12.423 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -7.375 -11.168 -1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -6.092 -10.145 -0.735 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.926 -8.913 -2.693 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -6.436 -10.246 -3.710 1.00 0.00 H new ATOM 0 HE ARG A 75 -8.189 -8.353 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -7.916 -11.314 -4.173 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.606 -11.266 -4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -10.350 -8.313 -2.917 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.974 -9.579 -3.980 1.00 0.00 H new ATOM 218 N CYS A 76 -3.480 -10.147 -0.285 1.00 0.00 N ATOM 219 CA CYS A 76 -2.723 -9.911 0.937 1.00 0.00 C ATOM 220 C CYS A 76 -3.343 -10.677 2.108 1.00 0.00 C ATOM 221 O CYS A 76 -2.803 -11.690 2.550 1.00 0.00 O ATOM 222 CB CYS A 76 -2.672 -8.411 1.238 1.00 0.00 C ATOM 223 SG CYS A 76 -1.515 -7.950 2.549 1.00 0.00 S ATOM 0 H CYS A 76 -4.282 -9.528 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.705 -10.274 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.400 -7.879 0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.671 -8.075 1.517 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.753 -6.729 2.928 1.00 0.00 H new ATOM 228 N GLY A 77 -4.485 -10.201 2.600 1.00 0.00 N ATOM 229 CA GLY A 77 -5.145 -10.871 3.708 1.00 0.00 C ATOM 230 C GLY A 77 -5.043 -10.099 5.008 1.00 0.00 C ATOM 231 O GLY A 77 -5.930 -10.182 5.858 1.00 0.00 O ATOM 0 H GLY A 77 -4.962 -9.369 2.254 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -6.196 -11.021 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -4.705 -11.859 3.843 1.00 0.00 H new ATOM 235 N ARG A 78 -3.954 -9.354 5.174 1.00 0.00 N ATOM 236 CA ARG A 78 -3.755 -8.563 6.380 1.00 0.00 C ATOM 237 C ARG A 78 -4.790 -7.449 6.448 1.00 0.00 C ATOM 238 O ARG A 78 -5.043 -6.764 5.459 1.00 0.00 O ATOM 239 CB ARG A 78 -2.348 -7.973 6.412 1.00 0.00 C ATOM 240 CG ARG A 78 -2.018 -7.274 7.718 1.00 0.00 C ATOM 241 CD ARG A 78 -0.645 -6.630 7.664 1.00 0.00 C ATOM 242 NE ARG A 78 -0.233 -6.117 8.972 1.00 0.00 N ATOM 243 CZ ARG A 78 0.976 -6.296 9.509 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.928 -6.967 8.866 1.00 0.00 N ATOM 245 NH2 ARG A 78 1.239 -5.794 10.707 1.00 0.00 N ATOM 0 H ARG A 78 -3.200 -9.283 4.491 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.874 -9.215 7.245 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.624 -8.770 6.242 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -2.241 -7.264 5.591 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.771 -6.514 7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -2.054 -7.992 8.537 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.085 -7.359 7.313 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.654 -5.815 6.940 1.00 0.00 H new ATOM 0 HE ARG A 78 -0.917 -5.586 9.510 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.742 -7.358 7.942 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.844 -7.091 9.297 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.520 -5.275 11.212 1.00 0.00 H new ATOM 0 HH22 ARG A 78 2.160 -5.926 11.124 1.00 0.00 H new ATOM 259 N ALA A 79 -5.384 -7.269 7.617 1.00 0.00 N ATOM 260 CA ALA A 79 -6.405 -6.249 7.788 1.00 0.00 C ATOM 261 C ALA A 79 -5.888 -4.864 7.395 1.00 0.00 C ATOM 262 O ALA A 79 -4.682 -4.610 7.410 1.00 0.00 O ATOM 263 CB ALA A 79 -6.907 -6.252 9.222 1.00 0.00 C ATOM 0 H ALA A 79 -5.178 -7.812 8.456 1.00 0.00 H new ATOM 0 HA ALA A 79 -7.235 -6.485 7.122 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.672 -5.485 9.341 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -7.332 -7.228 9.457 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -6.077 -6.046 9.898 1.00 0.00 H new ATOM 269 N ALA A 80 -6.813 -3.972 7.040 1.00 0.00 N ATOM 270 CA ALA A 80 -6.463 -2.613 6.630 1.00 0.00 C ATOM 271 C ALA A 80 -6.074 -1.753 7.829 1.00 0.00 C ATOM 272 O ALA A 80 -6.501 -2.009 8.955 1.00 0.00 O ATOM 273 CB ALA A 80 -7.621 -1.977 5.875 1.00 0.00 C ATOM 0 H ALA A 80 -7.814 -4.168 7.028 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.598 -2.673 5.969 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.348 -0.965 5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -7.847 -2.570 4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.499 -1.940 6.520 1.00 0.00 H new ATOM 279 N GLY A 81 -5.273 -0.719 7.575 1.00 0.00 N ATOM 280 CA GLY A 81 -4.826 0.153 8.646 1.00 0.00 C ATOM 281 C GLY A 81 -5.394 1.559 8.567 1.00 0.00 C ATOM 282 O GLY A 81 -6.604 1.746 8.428 1.00 0.00 O ATOM 0 H GLY A 81 -4.927 -0.471 6.648 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -5.105 -0.289 9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.738 0.209 8.626 1.00 0.00 H new ATOM 286 N ASN A 82 -4.509 2.551 8.650 1.00 0.00 N ATOM 287 CA ASN A 82 -4.911 3.953 8.622 1.00 0.00 C ATOM 288 C ASN A 82 -4.569 4.634 7.299 1.00 0.00 C ATOM 289 O ASN A 82 -5.126 5.683 6.973 1.00 0.00 O ATOM 290 CB ASN A 82 -4.223 4.698 9.766 1.00 0.00 C ATOM 291 CG ASN A 82 -2.723 4.470 9.777 1.00 0.00 C ATOM 292 OD1 ASN A 82 -2.113 4.218 8.738 1.00 0.00 O ATOM 293 ND2 ASN A 82 -2.119 4.557 10.957 1.00 0.00 N ATOM 0 H ASN A 82 -3.503 2.406 8.738 1.00 0.00 H new ATOM 0 HA ASN A 82 -5.995 3.985 8.735 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -4.426 5.765 9.677 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -4.646 4.372 10.716 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -1.112 4.413 11.026 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -2.663 4.768 11.794 1.00 0.00 H new ATOM 300 N ALA A 83 -3.652 4.045 6.542 1.00 0.00 N ATOM 301 CA ALA A 83 -3.238 4.623 5.267 1.00 0.00 C ATOM 302 C ALA A 83 -4.265 4.370 4.169 1.00 0.00 C ATOM 303 O ALA A 83 -5.206 3.597 4.344 1.00 0.00 O ATOM 304 CB ALA A 83 -1.882 4.074 4.853 1.00 0.00 C ATOM 0 H ALA A 83 -3.182 3.173 6.785 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.162 5.701 5.406 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -1.587 4.514 3.901 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.141 4.323 5.613 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -1.945 2.991 4.748 1.00 0.00 H new ATOM 310 N SER A 84 -4.068 5.035 3.035 1.00 0.00 N ATOM 311 CA SER A 84 -4.962 4.894 1.894 1.00 0.00 C ATOM 312 C SER A 84 -4.162 4.817 0.599 1.00 0.00 C ATOM 313 O SER A 84 -3.021 5.277 0.537 1.00 0.00 O ATOM 314 CB SER A 84 -5.928 6.078 1.825 1.00 0.00 C ATOM 315 OG SER A 84 -6.263 6.540 3.122 1.00 0.00 O ATOM 0 H SER A 84 -3.292 5.680 2.883 1.00 0.00 H new ATOM 0 HA SER A 84 -5.531 3.973 2.019 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.475 6.888 1.253 1.00 0.00 H new ATOM 0 HB3 SER A 84 -6.834 5.782 1.296 1.00 0.00 H new ATOM 0 HG SER A 84 -6.880 7.298 3.050 1.00 0.00 H new ATOM 321 N PHE A 85 -4.759 4.230 -0.430 1.00 0.00 N ATOM 322 CA PHE A 85 -4.099 4.116 -1.724 1.00 0.00 C ATOM 323 C PHE A 85 -4.215 5.434 -2.481 1.00 0.00 C ATOM 324 O PHE A 85 -5.151 5.640 -3.254 1.00 0.00 O ATOM 325 CB PHE A 85 -4.717 2.980 -2.537 1.00 0.00 C ATOM 326 CG PHE A 85 -3.983 2.664 -3.809 1.00 0.00 C ATOM 327 CD1 PHE A 85 -2.718 2.095 -3.776 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.567 2.920 -5.039 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.053 1.788 -4.949 1.00 0.00 C ATOM 330 CE2 PHE A 85 -3.909 2.610 -6.212 1.00 0.00 C ATOM 331 CZ PHE A 85 -2.652 2.044 -6.168 1.00 0.00 C ATOM 0 H PHE A 85 -5.695 3.827 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.044 3.891 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.753 2.083 -1.919 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -5.747 3.241 -2.780 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.248 1.890 -2.825 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.549 3.368 -5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.067 1.349 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.378 2.811 -7.164 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.136 1.801 -7.085 1.00 0.00 H new ATOM 341 N SER A 86 -3.265 6.327 -2.236 1.00 0.00 N ATOM 342 CA SER A 86 -3.254 7.638 -2.875 1.00 0.00 C ATOM 343 C SER A 86 -2.350 7.641 -4.104 1.00 0.00 C ATOM 344 O SER A 86 -1.928 6.586 -4.577 1.00 0.00 O ATOM 345 CB SER A 86 -2.783 8.692 -1.872 1.00 0.00 C ATOM 346 OG SER A 86 -1.502 8.368 -1.359 1.00 0.00 O ATOM 0 H SER A 86 -2.487 6.167 -1.596 1.00 0.00 H new ATOM 0 HA SER A 86 -4.267 7.874 -3.202 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.749 9.669 -2.354 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.499 8.766 -1.053 1.00 0.00 H new ATOM 0 HG SER A 86 -1.221 9.057 -0.721 1.00 0.00 H new ATOM 352 N LYS A 87 -2.094 8.829 -4.644 1.00 0.00 N ATOM 353 CA LYS A 87 -1.227 8.970 -5.807 1.00 0.00 C ATOM 354 C LYS A 87 0.248 8.877 -5.418 1.00 0.00 C ATOM 355 O LYS A 87 1.052 8.286 -6.139 1.00 0.00 O ATOM 356 CB LYS A 87 -1.517 10.286 -6.527 1.00 0.00 C ATOM 357 CG LYS A 87 -2.699 10.190 -7.476 1.00 0.00 C ATOM 358 CD LYS A 87 -3.808 11.159 -7.102 1.00 0.00 C ATOM 359 CE LYS A 87 -3.914 12.297 -8.104 1.00 0.00 C ATOM 360 NZ LYS A 87 -3.934 11.803 -9.509 1.00 0.00 N ATOM 0 H LYS A 87 -2.475 9.708 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.438 8.146 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -1.712 11.064 -5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -0.632 10.592 -7.086 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -2.365 10.396 -8.493 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -3.089 9.172 -7.468 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -4.757 10.626 -7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.619 11.564 -6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.821 12.869 -7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -3.073 12.977 -7.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -4.556 12.409 -10.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -2.970 11.828 -9.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -4.290 10.826 -9.528 1.00 0.00 H new ATOM 374 N ARG A 88 0.601 9.471 -4.281 1.00 0.00 N ATOM 375 CA ARG A 88 1.978 9.439 -3.795 1.00 0.00 C ATOM 376 C ARG A 88 2.476 8.004 -3.727 1.00 0.00 C ATOM 377 O ARG A 88 3.573 7.694 -4.195 1.00 0.00 O ATOM 378 CB ARG A 88 2.060 10.103 -2.414 1.00 0.00 C ATOM 379 CG ARG A 88 3.377 9.875 -1.684 1.00 0.00 C ATOM 380 CD ARG A 88 3.310 8.660 -0.770 1.00 0.00 C ATOM 381 NE ARG A 88 2.187 8.734 0.163 1.00 0.00 N ATOM 382 CZ ARG A 88 2.167 9.516 1.239 1.00 0.00 C ATOM 383 NH1 ARG A 88 3.200 10.302 1.510 1.00 0.00 N ATOM 384 NH2 ARG A 88 1.112 9.516 2.042 1.00 0.00 N ATOM 0 H ARG A 88 -0.047 9.980 -3.679 1.00 0.00 H new ATOM 0 HA ARG A 88 2.613 9.992 -4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.904 11.175 -2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.245 9.727 -1.795 1.00 0.00 H new ATOM 0 HG2 ARG A 88 4.178 9.740 -2.411 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.626 10.759 -1.097 1.00 0.00 H new ATOM 0 HD2 ARG A 88 3.220 7.757 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 88 4.241 8.577 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 88 1.370 8.152 -0.022 1.00 0.00 H new ATOM 0 HH11 ARG A 88 4.012 10.308 0.893 1.00 0.00 H new ATOM 0 HH12 ARG A 88 3.182 10.901 2.336 1.00 0.00 H new ATOM 0 HH21 ARG A 88 0.314 8.916 1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 88 1.099 10.116 2.867 1.00 0.00 H new ATOM 398 N ILE A 89 1.665 7.130 -3.146 1.00 0.00 N ATOM 399 CA ILE A 89 2.023 5.726 -3.036 1.00 0.00 C ATOM 400 C ILE A 89 2.085 5.092 -4.423 1.00 0.00 C ATOM 401 O ILE A 89 2.975 4.294 -4.709 1.00 0.00 O ATOM 402 CB ILE A 89 1.021 4.959 -2.146 1.00 0.00 C ATOM 403 CG1 ILE A 89 1.057 5.519 -0.722 1.00 0.00 C ATOM 404 CG2 ILE A 89 1.330 3.467 -2.141 1.00 0.00 C ATOM 405 CD1 ILE A 89 0.248 4.711 0.271 1.00 0.00 C ATOM 0 H ILE A 89 0.758 7.369 -2.745 1.00 0.00 H new ATOM 0 HA ILE A 89 3.005 5.664 -2.567 1.00 0.00 H new ATOM 0 HB ILE A 89 0.019 5.092 -2.555 1.00 0.00 H new ATOM 0 HG12 ILE A 89 2.092 5.562 -0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.683 6.543 -0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.611 2.949 -1.507 1.00 0.00 H new ATOM 0 HG22 ILE A 89 1.264 3.078 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 89 2.336 3.305 -1.755 1.00 0.00 H new ATOM 0 HD11 ILE A 89 0.321 5.168 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -0.796 4.689 -0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.635 3.693 0.313 1.00 0.00 H new ATOM 417 N GLN A 90 1.142 5.465 -5.286 1.00 0.00 N ATOM 418 CA GLN A 90 1.106 4.937 -6.645 1.00 0.00 C ATOM 419 C GLN A 90 2.403 5.262 -7.368 1.00 0.00 C ATOM 420 O GLN A 90 3.079 4.374 -7.889 1.00 0.00 O ATOM 421 CB GLN A 90 -0.076 5.538 -7.414 1.00 0.00 C ATOM 422 CG GLN A 90 -0.077 5.221 -8.904 1.00 0.00 C ATOM 423 CD GLN A 90 0.498 6.347 -9.749 1.00 0.00 C ATOM 424 OE1 GLN A 90 -0.210 7.283 -10.116 1.00 0.00 O ATOM 425 NE2 GLN A 90 1.782 6.250 -10.081 1.00 0.00 N ATOM 0 H GLN A 90 0.397 6.127 -5.069 1.00 0.00 H new ATOM 0 HA GLN A 90 0.987 3.855 -6.594 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -1.004 5.172 -6.975 1.00 0.00 H new ATOM 0 HB3 GLN A 90 -0.067 6.620 -7.284 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.500 4.312 -9.077 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -1.098 5.017 -9.226 1.00 0.00 H new ATOM 0 HE21 GLN A 90 2.334 5.457 -9.755 1.00 0.00 H new ATOM 0 HE22 GLN A 90 2.214 6.969 -10.661 1.00 0.00 H new ATOM 434 N LYS A 91 2.754 6.539 -7.371 1.00 0.00 N ATOM 435 CA LYS A 91 3.971 6.992 -8.015 1.00 0.00 C ATOM 436 C LYS A 91 5.166 6.309 -7.365 1.00 0.00 C ATOM 437 O LYS A 91 6.143 5.955 -8.031 1.00 0.00 O ATOM 438 CB LYS A 91 4.066 8.517 -7.905 1.00 0.00 C ATOM 439 CG LYS A 91 4.305 9.216 -9.240 1.00 0.00 C ATOM 440 CD LYS A 91 5.699 8.955 -9.784 1.00 0.00 C ATOM 441 CE LYS A 91 6.632 10.123 -9.501 1.00 0.00 C ATOM 442 NZ LYS A 91 6.677 11.091 -10.631 1.00 0.00 N ATOM 0 H LYS A 91 2.209 7.281 -6.932 1.00 0.00 H new ATOM 0 HA LYS A 91 3.963 6.729 -9.073 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.144 8.899 -7.465 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.875 8.773 -7.221 1.00 0.00 H new ATOM 0 HG2 LYS A 91 3.565 8.875 -9.964 1.00 0.00 H new ATOM 0 HG3 LYS A 91 4.160 10.289 -9.117 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.103 8.048 -9.335 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.645 8.782 -10.859 1.00 0.00 H new ATOM 0 HE2 LYS A 91 6.305 10.637 -8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 91 7.636 9.746 -9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.324 11.870 -10.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 7.014 10.608 -11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 5.724 11.472 -10.800 1.00 0.00 H new ATOM 456 N SER A 92 5.066 6.102 -6.057 1.00 0.00 N ATOM 457 CA SER A 92 6.121 5.440 -5.315 1.00 0.00 C ATOM 458 C SER A 92 6.334 4.037 -5.863 1.00 0.00 C ATOM 459 O SER A 92 7.453 3.658 -6.199 1.00 0.00 O ATOM 460 CB SER A 92 5.784 5.383 -3.822 1.00 0.00 C ATOM 461 OG SER A 92 5.904 6.661 -3.220 1.00 0.00 O ATOM 0 H SER A 92 4.264 6.384 -5.493 1.00 0.00 H new ATOM 0 HA SER A 92 7.041 6.013 -5.432 1.00 0.00 H new ATOM 0 HB2 SER A 92 4.768 5.010 -3.690 1.00 0.00 H new ATOM 0 HB3 SER A 92 6.450 4.679 -3.323 1.00 0.00 H new ATOM 0 HG SER A 92 5.129 7.210 -3.461 1.00 0.00 H new ATOM 467 N ILE A 93 5.249 3.275 -5.957 1.00 0.00 N ATOM 468 CA ILE A 93 5.315 1.918 -6.485 1.00 0.00 C ATOM 469 C ILE A 93 5.900 1.927 -7.893 1.00 0.00 C ATOM 470 O ILE A 93 6.705 1.067 -8.249 1.00 0.00 O ATOM 471 CB ILE A 93 3.921 1.256 -6.521 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.316 1.199 -5.118 1.00 0.00 C ATOM 473 CG2 ILE A 93 4.007 -0.141 -7.118 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.861 0.781 -5.106 1.00 0.00 C ATOM 0 H ILE A 93 4.315 3.574 -5.675 1.00 0.00 H new ATOM 0 HA ILE A 93 5.957 1.340 -5.820 1.00 0.00 H new ATOM 0 HB ILE A 93 3.272 1.862 -7.153 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.892 0.501 -4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.408 2.179 -4.651 1.00 0.00 H new ATOM 0 HG21 ILE A 93 3.014 -0.591 -7.135 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.395 -0.079 -8.135 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.674 -0.755 -6.513 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.496 0.762 -4.079 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.273 1.492 -5.686 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.764 -0.212 -5.544 1.00 0.00 H new ATOM 486 N SER A 94 5.488 2.913 -8.689 1.00 0.00 N ATOM 487 CA SER A 94 5.967 3.041 -10.062 1.00 0.00 C ATOM 488 C SER A 94 7.479 3.227 -10.104 1.00 0.00 C ATOM 489 O SER A 94 8.139 2.770 -11.035 1.00 0.00 O ATOM 490 CB SER A 94 5.275 4.209 -10.767 1.00 0.00 C ATOM 491 OG SER A 94 4.055 3.796 -11.356 1.00 0.00 O ATOM 0 H SER A 94 4.824 3.634 -8.406 1.00 0.00 H new ATOM 0 HA SER A 94 5.722 2.117 -10.586 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.085 5.009 -10.052 1.00 0.00 H new ATOM 0 HB3 SER A 94 5.933 4.617 -11.534 1.00 0.00 H new ATOM 0 HG SER A 94 3.630 4.560 -11.799 1.00 0.00 H new ATOM 497 N GLN A 95 8.026 3.911 -9.103 1.00 0.00 N ATOM 498 CA GLN A 95 9.467 4.127 -9.045 1.00 0.00 C ATOM 499 C GLN A 95 10.179 2.841 -8.654 1.00 0.00 C ATOM 500 O GLN A 95 11.307 2.591 -9.078 1.00 0.00 O ATOM 501 CB GLN A 95 9.814 5.241 -8.062 1.00 0.00 C ATOM 502 CG GLN A 95 10.488 6.421 -8.719 1.00 0.00 C ATOM 503 CD GLN A 95 11.836 6.069 -9.322 1.00 0.00 C ATOM 504 OE1 GLN A 95 12.147 6.461 -10.446 1.00 0.00 O ATOM 505 NE2 GLN A 95 12.655 5.343 -8.568 1.00 0.00 N ATOM 0 H GLN A 95 7.501 4.320 -8.330 1.00 0.00 H new ATOM 0 HA GLN A 95 9.804 4.430 -10.036 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.903 5.579 -7.569 1.00 0.00 H new ATOM 0 HB3 GLN A 95 10.468 4.842 -7.286 1.00 0.00 H new ATOM 0 HG2 GLN A 95 9.838 6.816 -9.500 1.00 0.00 H new ATOM 0 HG3 GLN A 95 10.620 7.214 -7.983 1.00 0.00 H new ATOM 0 HE21 GLN A 95 12.359 5.038 -7.641 1.00 0.00 H new ATOM 0 HE22 GLN A 95 13.580 5.091 -8.916 1.00 0.00 H new ATOM 514 N LYS A 96 9.517 2.030 -7.835 1.00 0.00 N ATOM 515 CA LYS A 96 10.084 0.758 -7.412 1.00 0.00 C ATOM 516 C LYS A 96 9.946 -0.264 -8.527 1.00 0.00 C ATOM 517 O LYS A 96 10.798 -1.135 -8.698 1.00 0.00 O ATOM 518 CB LYS A 96 9.373 0.217 -6.169 1.00 0.00 C ATOM 519 CG LYS A 96 9.179 1.230 -5.056 1.00 0.00 C ATOM 520 CD LYS A 96 8.650 0.559 -3.800 1.00 0.00 C ATOM 521 CE LYS A 96 9.743 0.366 -2.764 1.00 0.00 C ATOM 522 NZ LYS A 96 11.042 -0.033 -3.379 1.00 0.00 N ATOM 0 H LYS A 96 8.593 2.231 -7.454 1.00 0.00 H new ATOM 0 HA LYS A 96 11.134 0.927 -7.175 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.397 -0.168 -6.465 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.944 -0.626 -5.779 1.00 0.00 H new ATOM 0 HG2 LYS A 96 10.126 1.723 -4.838 1.00 0.00 H new ATOM 0 HG3 LYS A 96 8.484 2.004 -5.380 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.848 1.163 -3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 96 8.218 -0.408 -4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 96 9.878 1.292 -2.204 1.00 0.00 H new ATOM 0 HE3 LYS A 96 9.433 -0.396 -2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 11.678 -0.397 -2.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 10.877 -0.774 -4.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 11.478 0.793 -3.836 1.00 0.00 H new ATOM 536 N LYS A 97 8.862 -0.143 -9.290 1.00 0.00 N ATOM 537 CA LYS A 97 8.584 -1.074 -10.372 1.00 0.00 C ATOM 538 C LYS A 97 8.526 -2.489 -9.814 1.00 0.00 C ATOM 539 O LYS A 97 9.429 -3.297 -10.034 1.00 0.00 O ATOM 540 CB LYS A 97 9.645 -0.971 -11.471 1.00 0.00 C ATOM 541 CG LYS A 97 9.393 0.158 -12.459 1.00 0.00 C ATOM 542 CD LYS A 97 8.618 -0.321 -13.677 1.00 0.00 C ATOM 543 CE LYS A 97 8.534 0.760 -14.745 1.00 0.00 C ATOM 544 NZ LYS A 97 7.956 0.244 -16.018 1.00 0.00 N ATOM 0 H LYS A 97 8.164 0.592 -9.176 1.00 0.00 H new ATOM 0 HA LYS A 97 7.622 -0.821 -10.819 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.622 -0.827 -11.009 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.686 -1.915 -12.014 1.00 0.00 H new ATOM 0 HG2 LYS A 97 8.838 0.956 -11.966 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.345 0.582 -12.778 1.00 0.00 H new ATOM 0 HD2 LYS A 97 9.100 -1.207 -14.091 1.00 0.00 H new ATOM 0 HD3 LYS A 97 7.613 -0.616 -13.377 1.00 0.00 H new ATOM 0 HE2 LYS A 97 7.924 1.585 -14.378 1.00 0.00 H new ATOM 0 HE3 LYS A 97 9.530 1.160 -14.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 7.917 1.012 -16.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 8.552 -0.527 -16.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 6.995 -0.114 -15.843 1.00 0.00 H new ATOM 558 N VAL A 98 7.462 -2.769 -9.070 1.00 0.00 N ATOM 559 CA VAL A 98 7.276 -4.074 -8.451 1.00 0.00 C ATOM 560 C VAL A 98 5.932 -4.685 -8.834 1.00 0.00 C ATOM 561 O VAL A 98 5.084 -4.024 -9.433 1.00 0.00 O ATOM 562 CB VAL A 98 7.364 -3.971 -6.917 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.765 -3.564 -6.490 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.333 -2.985 -6.390 1.00 0.00 C ATOM 0 H VAL A 98 6.712 -2.105 -8.881 1.00 0.00 H new ATOM 0 HA VAL A 98 8.074 -4.719 -8.818 1.00 0.00 H new ATOM 0 HB VAL A 98 7.149 -4.951 -6.491 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.809 -3.496 -5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.482 -4.309 -6.836 1.00 0.00 H new ATOM 0 HG13 VAL A 98 9.011 -2.595 -6.924 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.409 -2.925 -5.304 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.516 -2.001 -6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.334 -3.322 -6.665 1.00 0.00 H new ATOM 574 N LYS A 99 5.745 -5.953 -8.478 1.00 0.00 N ATOM 575 CA LYS A 99 4.510 -6.665 -8.787 1.00 0.00 C ATOM 576 C LYS A 99 3.424 -6.369 -7.758 1.00 0.00 C ATOM 577 O LYS A 99 2.882 -7.282 -7.136 1.00 0.00 O ATOM 578 CB LYS A 99 4.765 -8.170 -8.846 1.00 0.00 C ATOM 579 CG LYS A 99 5.546 -8.612 -10.071 1.00 0.00 C ATOM 580 CD LYS A 99 4.632 -9.222 -11.122 1.00 0.00 C ATOM 581 CE LYS A 99 5.423 -9.977 -12.176 1.00 0.00 C ATOM 582 NZ LYS A 99 6.466 -10.849 -11.568 1.00 0.00 N ATOM 0 H LYS A 99 6.436 -6.509 -7.974 1.00 0.00 H new ATOM 0 HA LYS A 99 4.164 -6.317 -9.760 1.00 0.00 H new ATOM 0 HB2 LYS A 99 5.309 -8.472 -7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.808 -8.692 -8.829 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.073 -7.758 -10.496 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.303 -9.340 -9.779 1.00 0.00 H new ATOM 0 HD2 LYS A 99 3.925 -9.899 -10.642 1.00 0.00 H new ATOM 0 HD3 LYS A 99 4.047 -8.435 -11.598 1.00 0.00 H new ATOM 0 HE2 LYS A 99 4.744 -10.586 -12.773 1.00 0.00 H new ATOM 0 HE3 LYS A 99 5.894 -9.266 -12.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 6.723 -11.602 -12.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.308 -10.280 -11.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 6.096 -11.274 -10.694 1.00 0.00 H new ATOM 596 N ILE A 100 3.113 -5.093 -7.581 1.00 0.00 N ATOM 597 CA ILE A 100 2.081 -4.684 -6.640 1.00 0.00 C ATOM 598 C ILE A 100 1.131 -3.688 -7.293 1.00 0.00 C ATOM 599 O ILE A 100 1.541 -2.604 -7.706 1.00 0.00 O ATOM 600 CB ILE A 100 2.680 -4.061 -5.362 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.590 -5.067 -4.657 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.575 -3.595 -4.422 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.138 -4.567 -3.338 1.00 0.00 C ATOM 0 H ILE A 100 3.561 -4.323 -8.077 1.00 0.00 H new ATOM 0 HA ILE A 100 1.533 -5.582 -6.355 1.00 0.00 H new ATOM 0 HB ILE A 100 3.275 -3.194 -5.648 1.00 0.00 H new ATOM 0 HG12 ILE A 100 3.034 -5.988 -4.484 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.422 -5.316 -5.316 1.00 0.00 H new ATOM 0 HG21 ILE A 100 2.019 -3.159 -3.527 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.961 -2.847 -4.924 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.953 -4.445 -4.141 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.775 -5.333 -2.895 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.722 -3.662 -3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.312 -4.345 -2.662 1.00 0.00 H new ATOM 615 N GLU A 101 -0.135 -4.069 -7.392 1.00 0.00 N ATOM 616 CA GLU A 101 -1.141 -3.211 -7.997 1.00 0.00 C ATOM 617 C GLU A 101 -2.461 -3.319 -7.249 1.00 0.00 C ATOM 618 O GLU A 101 -2.662 -4.232 -6.447 1.00 0.00 O ATOM 619 CB GLU A 101 -1.341 -3.577 -9.467 1.00 0.00 C ATOM 620 CG GLU A 101 -1.632 -5.051 -9.690 1.00 0.00 C ATOM 621 CD GLU A 101 -2.119 -5.342 -11.096 1.00 0.00 C ATOM 622 OE1 GLU A 101 -1.361 -5.079 -12.053 1.00 0.00 O ATOM 623 OE2 GLU A 101 -3.258 -5.834 -11.238 1.00 0.00 O ATOM 0 H GLU A 101 -0.489 -4.967 -7.061 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.790 -2.181 -7.935 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -2.164 -2.987 -9.871 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.447 -3.303 -10.027 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -0.729 -5.630 -9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -2.384 -5.382 -8.973 1.00 0.00 H new ATOM 630 N LEU A 102 -3.361 -2.387 -7.521 1.00 0.00 N ATOM 631 CA LEU A 102 -4.657 -2.372 -6.866 1.00 0.00 C ATOM 632 C LEU A 102 -5.665 -3.261 -7.587 1.00 0.00 C ATOM 633 O LEU A 102 -5.812 -3.194 -8.808 1.00 0.00 O ATOM 634 CB LEU A 102 -5.199 -0.937 -6.787 1.00 0.00 C ATOM 635 CG LEU A 102 -6.694 -0.830 -6.475 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.946 0.069 -5.281 1.00 0.00 C ATOM 637 CD2 LEU A 102 -7.465 -0.341 -7.688 1.00 0.00 C ATOM 0 H LEU A 102 -3.217 -1.632 -8.191 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.517 -2.766 -5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.643 -0.396 -6.022 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.004 -0.437 -7.736 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.051 -1.828 -6.221 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -8.017 0.124 -5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.438 -0.337 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -6.564 1.068 -5.491 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -8.525 -0.273 -7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -7.097 0.642 -7.981 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -7.328 -1.041 -8.513 1.00 0.00 H new ATOM 649 N ASP A 103 -6.356 -4.091 -6.818 1.00 0.00 N ATOM 650 CA ASP A 103 -7.386 -4.954 -7.368 1.00 0.00 C ATOM 651 C ASP A 103 -8.648 -4.122 -7.559 1.00 0.00 C ATOM 652 O ASP A 103 -8.903 -3.200 -6.785 1.00 0.00 O ATOM 653 CB ASP A 103 -7.667 -6.124 -6.427 1.00 0.00 C ATOM 654 CG ASP A 103 -8.301 -7.308 -7.136 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.758 -7.138 -8.285 1.00 0.00 O ATOM 656 OD2 ASP A 103 -8.335 -8.407 -6.543 1.00 0.00 O ATOM 0 H ASP A 103 -6.220 -4.183 -5.811 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.054 -5.365 -8.321 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -6.734 -6.442 -5.961 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.326 -5.790 -5.626 1.00 0.00 H new ATOM 661 N LYS A 104 -9.431 -4.431 -8.579 1.00 0.00 N ATOM 662 CA LYS A 104 -10.646 -3.671 -8.846 1.00 0.00 C ATOM 663 C LYS A 104 -11.867 -4.285 -8.167 1.00 0.00 C ATOM 664 O LYS A 104 -12.911 -3.641 -8.059 1.00 0.00 O ATOM 665 CB LYS A 104 -10.878 -3.569 -10.350 1.00 0.00 C ATOM 666 CG LYS A 104 -9.748 -2.871 -11.090 1.00 0.00 C ATOM 667 CD LYS A 104 -10.228 -1.604 -11.778 1.00 0.00 C ATOM 668 CE LYS A 104 -11.445 -1.871 -12.649 1.00 0.00 C ATOM 669 NZ LYS A 104 -11.325 -3.158 -13.388 1.00 0.00 N ATOM 0 H LYS A 104 -9.252 -5.194 -9.231 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.508 -2.673 -8.429 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.006 -4.571 -10.759 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.808 -3.030 -10.531 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.951 -2.625 -10.389 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.324 -3.549 -11.830 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.474 -0.852 -11.028 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.424 -1.194 -12.389 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -12.340 -1.891 -12.027 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -11.569 -1.054 -13.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -11.910 -3.121 -14.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -10.331 -3.315 -13.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -11.650 -3.938 -12.782 1.00 0.00 H new ATOM 683 N SER A 105 -11.739 -5.525 -7.711 1.00 0.00 N ATOM 684 CA SER A 105 -12.842 -6.208 -7.048 1.00 0.00 C ATOM 685 C SER A 105 -13.096 -5.630 -5.657 1.00 0.00 C ATOM 686 O SER A 105 -14.231 -5.613 -5.180 1.00 0.00 O ATOM 687 CB SER A 105 -12.553 -7.706 -6.953 1.00 0.00 C ATOM 688 OG SER A 105 -11.164 -7.949 -6.801 1.00 0.00 O ATOM 0 H SER A 105 -10.885 -6.077 -7.788 1.00 0.00 H new ATOM 0 HA SER A 105 -13.741 -6.055 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.094 -8.131 -6.108 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.917 -8.207 -7.850 1.00 0.00 H new ATOM 0 HG SER A 105 -11.005 -8.914 -6.741 1.00 0.00 H new ATOM 694 N ALA A 106 -12.036 -5.147 -5.016 1.00 0.00 N ATOM 695 CA ALA A 106 -12.144 -4.577 -3.677 1.00 0.00 C ATOM 696 C ALA A 106 -13.281 -3.565 -3.589 1.00 0.00 C ATOM 697 O ALA A 106 -13.408 -2.675 -4.430 1.00 0.00 O ATOM 698 CB ALA A 106 -10.832 -3.929 -3.265 1.00 0.00 C ATOM 0 H ALA A 106 -11.092 -5.139 -5.402 1.00 0.00 H new ATOM 0 HA ALA A 106 -12.367 -5.393 -2.990 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -10.932 -3.510 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.040 -4.678 -3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.582 -3.134 -3.968 1.00 0.00 H new ATOM 704 N ARG A 107 -14.100 -3.711 -2.555 1.00 0.00 N ATOM 705 CA ARG A 107 -15.232 -2.822 -2.330 1.00 0.00 C ATOM 706 C ARG A 107 -14.768 -1.467 -1.794 1.00 0.00 C ATOM 707 O ARG A 107 -15.507 -0.483 -1.844 1.00 0.00 O ATOM 708 CB ARG A 107 -16.201 -3.477 -1.344 1.00 0.00 C ATOM 709 CG ARG A 107 -17.635 -2.987 -1.459 1.00 0.00 C ATOM 710 CD ARG A 107 -18.597 -3.947 -0.775 1.00 0.00 C ATOM 711 NE ARG A 107 -18.103 -4.375 0.531 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.773 -5.183 1.346 1.00 0.00 C ATOM 713 NH1 ARG A 107 -19.968 -5.639 0.999 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.248 -5.533 2.513 1.00 0.00 N ATOM 0 H ARG A 107 -13.999 -4.444 -1.853 1.00 0.00 H new ATOM 0 HA ARG A 107 -15.737 -2.650 -3.280 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -16.184 -4.556 -1.498 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -15.847 -3.295 -0.329 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -17.722 -1.998 -1.009 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -17.905 -2.884 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -19.567 -3.465 -0.656 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.751 -4.820 -1.409 1.00 0.00 H new ATOM 0 HE ARG A 107 -17.191 -4.034 0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -20.376 -5.370 0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -20.479 -6.259 1.627 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -17.330 -5.182 2.785 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -18.763 -6.153 3.138 1.00 0.00 H new ATOM 728 N HIS A 108 -13.537 -1.420 -1.287 1.00 0.00 N ATOM 729 CA HIS A 108 -12.984 -0.190 -0.734 1.00 0.00 C ATOM 730 C HIS A 108 -11.482 -0.099 -0.987 1.00 0.00 C ATOM 731 O HIS A 108 -10.896 -0.963 -1.638 1.00 0.00 O ATOM 732 CB HIS A 108 -13.247 -0.138 0.770 1.00 0.00 C ATOM 733 CG HIS A 108 -12.696 -1.322 1.506 1.00 0.00 C ATOM 734 ND1 HIS A 108 -11.352 -1.493 1.757 1.00 0.00 N ATOM 735 CD2 HIS A 108 -13.316 -2.399 2.045 1.00 0.00 C ATOM 736 CE1 HIS A 108 -11.169 -2.621 2.418 1.00 0.00 C ATOM 737 NE2 HIS A 108 -12.344 -3.189 2.606 1.00 0.00 N ATOM 0 H HIS A 108 -12.906 -2.220 -1.249 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.470 0.652 -1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.808 0.772 1.178 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -14.322 -0.079 0.943 1.00 0.00 H new ATOM 0 HD1 HIS A 108 -10.613 -0.848 1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -14.377 -2.599 2.035 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -10.218 -3.012 2.749 1.00 0.00 H new ATOM 746 N LEU A 109 -10.871 0.963 -0.472 1.00 0.00 N ATOM 747 CA LEU A 109 -9.434 1.168 -0.608 1.00 0.00 C ATOM 748 C LEU A 109 -8.751 0.826 0.727 1.00 0.00 C ATOM 749 O LEU A 109 -8.973 -0.261 1.261 1.00 0.00 O ATOM 750 CB LEU A 109 -9.141 2.611 -1.042 1.00 0.00 C ATOM 751 CG LEU A 109 -9.710 3.019 -2.398 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.375 4.473 -2.694 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.174 2.114 -3.495 1.00 0.00 C ATOM 0 H LEU A 109 -11.352 1.698 0.046 1.00 0.00 H new ATOM 0 HA LEU A 109 -9.035 0.511 -1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.536 3.287 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.060 2.753 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.794 2.912 -2.366 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -9.787 4.751 -3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -9.805 5.110 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.293 4.601 -2.709 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.590 2.420 -4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.087 2.190 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.459 1.083 -3.288 1.00 0.00 H new ATOM 765 N TYR A 110 -7.933 1.735 1.273 1.00 0.00 N ATOM 766 CA TYR A 110 -7.267 1.492 2.545 1.00 0.00 C ATOM 767 C TYR A 110 -6.421 0.226 2.505 1.00 0.00 C ATOM 768 O TYR A 110 -6.936 -0.882 2.364 1.00 0.00 O ATOM 769 CB TYR A 110 -8.296 1.397 3.670 1.00 0.00 C ATOM 770 CG TYR A 110 -8.844 2.739 4.101 1.00 0.00 C ATOM 771 CD1 TYR A 110 -9.802 3.400 3.341 1.00 0.00 C ATOM 772 CD2 TYR A 110 -8.401 3.346 5.269 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.301 4.628 3.733 1.00 0.00 C ATOM 774 CE2 TYR A 110 -8.896 4.573 5.668 1.00 0.00 C ATOM 775 CZ TYR A 110 -9.845 5.209 4.897 1.00 0.00 C ATOM 776 OH TYR A 110 -10.340 6.431 5.292 1.00 0.00 O ATOM 0 H TYR A 110 -7.721 2.639 0.851 1.00 0.00 H new ATOM 0 HA TYR A 110 -6.600 2.333 2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.121 0.764 3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -7.839 0.907 4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -10.162 2.947 2.429 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -7.657 2.851 5.876 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -11.044 5.130 3.131 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -8.541 5.031 6.579 1.00 0.00 H new ATOM 0 HH TYR A 110 -9.916 6.699 6.134 1.00 0.00 H new ATOM 786 N ILE A 111 -5.116 0.402 2.637 1.00 0.00 N ATOM 787 CA ILE A 111 -4.192 -0.719 2.630 1.00 0.00 C ATOM 788 C ILE A 111 -3.751 -1.054 4.047 1.00 0.00 C ATOM 789 O ILE A 111 -3.940 -0.262 4.970 1.00 0.00 O ATOM 790 CB ILE A 111 -2.950 -0.420 1.771 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.225 0.820 2.299 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.347 -0.229 0.316 1.00 0.00 C ATOM 793 CD1 ILE A 111 -0.959 1.150 1.538 1.00 0.00 C ATOM 0 H ILE A 111 -4.672 1.313 2.751 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.718 -1.570 2.198 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.270 -1.269 1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -2.901 1.674 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -1.978 0.667 3.350 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.458 -0.018 -0.279 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.824 -1.137 -0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.044 0.605 0.235 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -0.498 2.040 1.967 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.264 0.313 1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.201 1.335 0.492 1.00 0.00 H new ATOM 805 N CYS A 112 -3.167 -2.231 4.217 1.00 0.00 N ATOM 806 CA CYS A 112 -2.697 -2.662 5.525 1.00 0.00 C ATOM 807 C CYS A 112 -1.457 -1.876 5.936 1.00 0.00 C ATOM 808 O CYS A 112 -0.769 -1.300 5.094 1.00 0.00 O ATOM 809 CB CYS A 112 -2.389 -4.158 5.508 1.00 0.00 C ATOM 810 SG CYS A 112 -1.267 -4.661 4.183 1.00 0.00 S ATOM 0 H CYS A 112 -3.007 -2.904 3.467 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.485 -2.471 6.254 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.953 -4.440 6.466 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -3.324 -4.710 5.408 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.934 -4.786 3.074 1.00 0.00 H new ATOM 815 N ASP A 113 -1.181 -1.851 7.234 1.00 0.00 N ATOM 816 CA ASP A 113 -0.020 -1.138 7.752 1.00 0.00 C ATOM 817 C ASP A 113 1.262 -1.716 7.160 1.00 0.00 C ATOM 818 O ASP A 113 2.257 -1.011 6.988 1.00 0.00 O ATOM 819 CB ASP A 113 0.019 -1.234 9.280 1.00 0.00 C ATOM 820 CG ASP A 113 0.178 0.120 9.945 1.00 0.00 C ATOM 821 OD1 ASP A 113 0.280 1.132 9.220 1.00 0.00 O ATOM 822 OD2 ASP A 113 0.197 0.168 11.194 1.00 0.00 O ATOM 0 H ASP A 113 -1.744 -2.315 7.946 1.00 0.00 H new ATOM 0 HA ASP A 113 -0.098 -0.089 7.465 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.899 -1.703 9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.844 -1.881 9.579 1.00 0.00 H new ATOM 827 N TYR A 114 1.218 -3.005 6.844 1.00 0.00 N ATOM 828 CA TYR A 114 2.363 -3.704 6.271 1.00 0.00 C ATOM 829 C TYR A 114 2.816 -3.058 4.963 1.00 0.00 C ATOM 830 O TYR A 114 3.939 -2.564 4.860 1.00 0.00 O ATOM 831 CB TYR A 114 1.996 -5.177 6.037 1.00 0.00 C ATOM 832 CG TYR A 114 2.953 -5.934 5.140 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.259 -6.192 5.539 1.00 0.00 C ATOM 834 CD2 TYR A 114 2.546 -6.391 3.893 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.130 -6.885 4.720 1.00 0.00 C ATOM 836 CE2 TYR A 114 3.411 -7.085 3.069 1.00 0.00 C ATOM 837 CZ TYR A 114 4.702 -7.328 3.486 1.00 0.00 C ATOM 838 OH TYR A 114 5.567 -8.019 2.669 1.00 0.00 O ATOM 0 H TYR A 114 0.394 -3.592 6.976 1.00 0.00 H new ATOM 0 HA TYR A 114 3.193 -3.639 6.974 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.947 -5.682 7.001 1.00 0.00 H new ATOM 0 HB3 TYR A 114 0.998 -5.224 5.602 1.00 0.00 H new ATOM 0 HD1 TYR A 114 4.598 -5.846 6.504 1.00 0.00 H new ATOM 0 HD2 TYR A 114 1.536 -6.201 3.562 1.00 0.00 H new ATOM 0 HE1 TYR A 114 6.142 -7.079 5.045 1.00 0.00 H new ATOM 0 HE2 TYR A 114 3.077 -7.435 2.103 1.00 0.00 H new ATOM 0 HH TYR A 114 5.109 -8.260 1.837 1.00 0.00 H new ATOM 848 N HIS A 115 1.935 -3.058 3.970 1.00 0.00 N ATOM 849 CA HIS A 115 2.257 -2.488 2.666 1.00 0.00 C ATOM 850 C HIS A 115 2.581 -1.000 2.768 1.00 0.00 C ATOM 851 O HIS A 115 3.488 -0.512 2.093 1.00 0.00 O ATOM 852 CB HIS A 115 1.112 -2.723 1.680 1.00 0.00 C ATOM 853 CG HIS A 115 1.147 -4.079 1.042 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.039 -4.892 1.013 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.174 -4.709 0.420 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.413 -5.991 0.379 1.00 0.00 C ATOM 857 NE2 HIS A 115 1.699 -5.926 0.002 1.00 0.00 N ATOM 0 H HIS A 115 0.994 -3.445 4.042 1.00 0.00 H new ATOM 0 HA HIS A 115 3.148 -2.995 2.295 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.162 -2.599 2.200 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.151 -1.962 0.901 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.882 -4.689 1.401 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.174 -4.326 0.280 1.00 0.00 H new ATOM 0 HE1 HIS A 115 -0.235 -6.834 0.189 1.00 0.00 H new ATOM 865 N LYS A 116 1.846 -0.279 3.609 1.00 0.00 N ATOM 866 CA LYS A 116 2.083 1.151 3.778 1.00 0.00 C ATOM 867 C LYS A 116 3.541 1.415 4.138 1.00 0.00 C ATOM 868 O LYS A 116 4.222 2.206 3.487 1.00 0.00 O ATOM 869 CB LYS A 116 1.177 1.727 4.868 1.00 0.00 C ATOM 870 CG LYS A 116 1.376 3.221 5.087 1.00 0.00 C ATOM 871 CD LYS A 116 1.118 3.629 6.533 1.00 0.00 C ATOM 872 CE LYS A 116 2.084 2.959 7.504 1.00 0.00 C ATOM 873 NZ LYS A 116 3.508 3.123 7.099 1.00 0.00 N ATOM 0 H LYS A 116 1.089 -0.656 4.179 1.00 0.00 H new ATOM 0 HA LYS A 116 1.854 1.640 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 116 0.136 1.541 4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.366 1.201 5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.394 3.495 4.810 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.706 3.776 4.430 1.00 0.00 H new ATOM 0 HD2 LYS A 116 1.207 4.712 6.624 1.00 0.00 H new ATOM 0 HD3 LYS A 116 0.095 3.369 6.805 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.942 3.379 8.500 1.00 0.00 H new ATOM 0 HE3 LYS A 116 1.849 1.897 7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.065 2.320 7.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.572 3.156 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.882 4.008 7.497 1.00 0.00 H new ATOM 887 N ASN A 117 4.009 0.740 5.183 1.00 0.00 N ATOM 888 CA ASN A 117 5.383 0.893 5.648 1.00 0.00 C ATOM 889 C ASN A 117 6.376 0.375 4.612 1.00 0.00 C ATOM 890 O ASN A 117 7.474 0.912 4.464 1.00 0.00 O ATOM 891 CB ASN A 117 5.570 0.142 6.969 1.00 0.00 C ATOM 892 CG ASN A 117 7.002 0.175 7.462 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.794 -0.721 7.166 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.343 1.208 8.223 1.00 0.00 N ATOM 0 H ASN A 117 3.454 0.079 5.726 1.00 0.00 H new ATOM 0 HA ASN A 117 5.575 1.955 5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.919 0.579 7.726 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.258 -0.894 6.840 1.00 0.00 H new ATOM 0 HD21 ASN A 117 8.293 1.282 8.587 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.655 1.928 8.444 1.00 0.00 H new ATOM 901 N LEU A 118 5.977 -0.665 3.895 1.00 0.00 N ATOM 902 CA LEU A 118 6.826 -1.276 2.879 1.00 0.00 C ATOM 903 C LEU A 118 7.056 -0.334 1.696 1.00 0.00 C ATOM 904 O LEU A 118 8.165 -0.240 1.171 1.00 0.00 O ATOM 905 CB LEU A 118 6.180 -2.580 2.394 1.00 0.00 C ATOM 906 CG LEU A 118 7.122 -3.577 1.712 1.00 0.00 C ATOM 907 CD1 LEU A 118 6.505 -4.967 1.708 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.438 -3.134 0.291 1.00 0.00 C ATOM 0 H LEU A 118 5.064 -1.107 3.998 1.00 0.00 H new ATOM 0 HA LEU A 118 7.797 -1.486 3.326 1.00 0.00 H new ATOM 0 HB2 LEU A 118 5.716 -3.073 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.380 -2.330 1.697 1.00 0.00 H new ATOM 0 HG LEU A 118 8.054 -3.609 2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.185 -5.666 1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 118 6.328 -5.289 2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 118 5.559 -4.944 1.167 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.108 -3.856 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.515 -3.072 -0.285 1.00 0.00 H new ATOM 0 HD23 LEU A 118 7.918 -2.156 0.313 1.00 0.00 H new ATOM 920 N ILE A 119 6.009 0.380 1.301 1.00 0.00 N ATOM 921 CA ILE A 119 6.081 1.288 0.156 1.00 0.00 C ATOM 922 C ILE A 119 6.613 2.677 0.520 1.00 0.00 C ATOM 923 O ILE A 119 7.429 3.243 -0.206 1.00 0.00 O ATOM 924 CB ILE A 119 4.693 1.433 -0.498 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.167 0.059 -0.916 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.753 2.372 -1.695 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.722 0.071 -1.364 1.00 0.00 C ATOM 0 H ILE A 119 5.097 0.350 1.756 1.00 0.00 H new ATOM 0 HA ILE A 119 6.788 0.841 -0.543 1.00 0.00 H new ATOM 0 HB ILE A 119 4.008 1.865 0.232 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.786 -0.326 -1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.273 -0.631 -0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.762 2.458 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 119 5.091 3.356 -1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.449 1.975 -2.434 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.420 -0.938 -1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.091 0.425 -0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.613 0.735 -2.222 1.00 0.00 H new ATOM 939 N GLN A 120 6.152 3.220 1.637 1.00 0.00 N ATOM 940 CA GLN A 120 6.560 4.558 2.069 1.00 0.00 C ATOM 941 C GLN A 120 8.066 4.686 2.311 1.00 0.00 C ATOM 942 O GLN A 120 8.652 5.734 2.038 1.00 0.00 O ATOM 943 CB GLN A 120 5.824 4.944 3.354 1.00 0.00 C ATOM 944 CG GLN A 120 4.497 5.639 3.124 1.00 0.00 C ATOM 945 CD GLN A 120 3.926 6.239 4.397 1.00 0.00 C ATOM 946 OE1 GLN A 120 3.276 7.283 4.365 1.00 0.00 O ATOM 947 NE2 GLN A 120 4.165 5.583 5.526 1.00 0.00 N ATOM 0 H GLN A 120 5.494 2.758 2.265 1.00 0.00 H new ATOM 0 HA GLN A 120 6.299 5.230 1.252 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.653 4.045 3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.466 5.597 3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.627 6.426 2.382 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.784 4.926 2.711 1.00 0.00 H new ATOM 0 HE21 GLN A 120 4.709 4.720 5.509 1.00 0.00 H new ATOM 0 HE22 GLN A 120 3.805 5.942 6.410 1.00 0.00 H new ATOM 956 N SER A 121 8.692 3.623 2.806 1.00 0.00 N ATOM 957 CA SER A 121 10.119 3.662 3.146 1.00 0.00 C ATOM 958 C SER A 121 11.060 3.565 1.940 1.00 0.00 C ATOM 959 O SER A 121 12.013 2.787 1.957 1.00 0.00 O ATOM 960 CB SER A 121 10.445 2.549 4.138 1.00 0.00 C ATOM 961 OG SER A 121 11.769 2.677 4.626 1.00 0.00 O ATOM 0 H SER A 121 8.240 2.726 2.982 1.00 0.00 H new ATOM 0 HA SER A 121 10.293 4.643 3.587 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.742 2.581 4.970 1.00 0.00 H new ATOM 0 HB3 SER A 121 10.323 1.579 3.655 1.00 0.00 H new ATOM 0 HG SER A 121 12.402 2.574 3.885 1.00 0.00 H new