USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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 92 CYS SG : rot -140:sc= 0.448 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.305 K(o=-1.1,f=-1.9) USER MOD Set 1.3: A 111 CYS SG : rot -71:sc= -1.38! USER MOD Set 1.4: A 114 CYS SG : rot 127:sc= 0.149 USER MOD Single : A 100 HIS : no HD1:sc= -0.0088 X(o=-0.0088,f=0) USER MOD Single : A 103 CYS SG : rot 180:sc= -1.61 USER MOD Single : A 105 LYS NZ :NH3+ 151:sc= -1.18 (180deg=-2.51!) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= -0.0972 X(o=-0.097,f=-0.097) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl 142:sc= -0.182 (180deg=-0.369) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.849 4.171 -10.827 1.00 0.00 N ATOM 47 CA GLU A 90 10.381 5.049 -9.743 1.00 0.00 C ATOM 48 C GLU A 90 9.561 6.224 -10.288 1.00 0.00 C ATOM 49 O GLU A 90 10.083 7.124 -10.965 1.00 0.00 O ATOM 50 CB GLU A 90 11.588 5.518 -8.883 1.00 0.00 C ATOM 51 CG GLU A 90 12.345 4.351 -8.210 1.00 0.00 C ATOM 52 CD GLU A 90 13.485 4.806 -7.288 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.655 4.848 -7.734 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.214 5.130 -6.108 1.00 0.00 O ATOM 0 HA GLU A 90 9.710 4.484 -9.097 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.280 6.076 -9.513 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.233 6.204 -8.114 1.00 0.00 H new ATOM 0 HG2 GLU A 90 11.638 3.756 -7.632 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.753 3.700 -8.983 1.00 0.00 H new ATOM 61 N ARG A 91 8.253 6.157 -10.012 1.00 0.00 N ATOM 62 CA ARG A 91 7.255 7.109 -10.493 1.00 0.00 C ATOM 63 C ARG A 91 6.551 7.780 -9.310 1.00 0.00 C ATOM 64 O ARG A 91 6.443 7.190 -8.226 1.00 0.00 O ATOM 65 CB ARG A 91 6.218 6.377 -11.390 1.00 0.00 C ATOM 66 CG ARG A 91 6.788 5.891 -12.735 1.00 0.00 C ATOM 67 CD ARG A 91 5.730 5.238 -13.633 1.00 0.00 C ATOM 68 NE ARG A 91 6.312 4.846 -14.925 1.00 0.00 N ATOM 69 CZ ARG A 91 6.941 3.693 -15.175 1.00 0.00 C ATOM 70 NH1 ARG A 91 7.043 2.740 -14.248 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.474 3.499 -16.354 1.00 0.00 N ATOM 0 H ARG A 91 7.853 5.419 -9.433 1.00 0.00 H new ATOM 0 HA ARG A 91 7.754 7.878 -11.083 1.00 0.00 H new ATOM 0 HB2 ARG A 91 5.821 5.521 -10.845 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.381 7.048 -11.583 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.232 6.736 -13.262 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.589 5.176 -12.547 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.315 4.362 -13.135 1.00 0.00 H new ATOM 0 HD3 ARG A 91 4.906 5.933 -13.796 1.00 0.00 H new ATOM 0 HE ARG A 91 6.229 5.509 -15.695 1.00 0.00 H new ATOM 0 HH11 ARG A 91 6.636 2.882 -13.324 1.00 0.00 H new ATOM 0 HH12 ARG A 91 7.528 1.869 -14.463 1.00 0.00 H new ATOM 0 HH21 ARG A 91 7.407 4.223 -17.069 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.957 2.624 -16.558 1.00 0.00 H new ATOM 85 N CYS A 92 6.092 9.029 -9.528 1.00 0.00 N ATOM 86 CA CYS A 92 5.287 9.767 -8.545 1.00 0.00 C ATOM 87 C CYS A 92 3.941 9.040 -8.379 1.00 0.00 C ATOM 88 O CYS A 92 3.077 9.169 -9.243 1.00 0.00 O ATOM 89 CB CYS A 92 5.056 11.241 -8.995 1.00 0.00 C ATOM 90 SG CYS A 92 4.656 12.374 -7.616 1.00 0.00 S ATOM 0 H CYS A 92 6.270 9.549 -10.387 1.00 0.00 H new ATOM 0 HA CYS A 92 5.819 9.799 -7.594 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.951 11.602 -9.502 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.245 11.267 -9.722 1.00 0.00 H new ATOM 0 HG CYS A 92 3.733 13.208 -7.993 1.00 0.00 H new ATOM 95 N ALA A 93 3.800 8.267 -7.284 1.00 0.00 N ATOM 96 CA ALA A 93 2.653 7.358 -7.059 1.00 0.00 C ATOM 97 C ALA A 93 1.293 8.093 -7.050 1.00 0.00 C ATOM 98 O ALA A 93 0.270 7.515 -7.433 1.00 0.00 O ATOM 99 CB ALA A 93 2.860 6.575 -5.751 1.00 0.00 C ATOM 0 H ALA A 93 4.481 8.254 -6.525 1.00 0.00 H new ATOM 0 HA ALA A 93 2.618 6.665 -7.900 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.014 5.907 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.777 5.989 -5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.936 7.273 -4.917 1.00 0.00 H new ATOM 105 N VAL A 94 1.314 9.374 -6.638 1.00 0.00 N ATOM 106 CA VAL A 94 0.107 10.221 -6.521 1.00 0.00 C ATOM 107 C VAL A 94 -0.657 10.320 -7.864 1.00 0.00 C ATOM 108 O VAL A 94 -1.888 10.213 -7.901 1.00 0.00 O ATOM 109 CB VAL A 94 0.481 11.664 -6.008 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.780 12.548 -5.804 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.331 11.593 -4.713 1.00 0.00 C ATOM 0 H VAL A 94 2.173 9.856 -6.375 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.549 9.744 -5.793 1.00 0.00 H new ATOM 0 HB VAL A 94 1.086 12.137 -6.782 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.480 13.534 -5.450 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.311 12.648 -6.751 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.435 12.083 -5.068 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.574 12.603 -4.382 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.765 11.082 -3.934 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.252 11.044 -4.912 1.00 0.00 H new ATOM 121 N HIS A 95 0.094 10.488 -8.969 1.00 0.00 N ATOM 122 CA HIS A 95 -0.485 10.668 -10.320 1.00 0.00 C ATOM 123 C HIS A 95 -0.323 9.361 -11.128 1.00 0.00 C ATOM 124 O HIS A 95 -1.179 9.009 -11.943 1.00 0.00 O ATOM 125 CB HIS A 95 0.214 11.840 -11.079 1.00 0.00 C ATOM 126 CG HIS A 95 0.797 12.917 -10.199 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.114 13.619 -9.235 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.060 13.360 -10.142 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.995 14.441 -8.641 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.203 14.305 -9.169 1.00 0.00 N ATOM 0 H HIS A 95 1.114 10.503 -8.954 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.542 10.911 -10.212 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.011 11.427 -11.697 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.509 12.297 -11.755 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.859 13.015 -10.782 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.751 15.122 -7.839 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.055 14.800 -8.905 1.00 0.00 H new ATOM 138 N GLY A 96 0.807 8.669 -10.886 1.00 0.00 N ATOM 139 CA GLY A 96 1.198 7.455 -11.628 1.00 0.00 C ATOM 140 C GLY A 96 2.259 7.741 -12.699 1.00 0.00 C ATOM 141 O GLY A 96 2.752 6.815 -13.349 1.00 0.00 O ATOM 0 H GLY A 96 1.478 8.938 -10.166 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.583 6.713 -10.928 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.317 7.021 -12.100 1.00 0.00 H new ATOM 145 N GLU A 97 2.623 9.029 -12.857 1.00 0.00 N ATOM 146 CA GLU A 97 3.599 9.499 -13.872 1.00 0.00 C ATOM 147 C GLU A 97 5.041 9.335 -13.369 1.00 0.00 C ATOM 148 O GLU A 97 5.263 9.202 -12.165 1.00 0.00 O ATOM 149 CB GLU A 97 3.355 11.004 -14.164 1.00 0.00 C ATOM 150 CG GLU A 97 3.606 11.900 -12.940 1.00 0.00 C ATOM 151 CD GLU A 97 3.466 13.399 -13.209 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.408 14.156 -12.902 1.00 0.00 O ATOM 153 OE2 GLU A 97 2.394 13.823 -13.679 1.00 0.00 O ATOM 0 H GLU A 97 2.247 9.782 -12.281 1.00 0.00 H new ATOM 0 HA GLU A 97 3.463 8.901 -14.773 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.006 11.321 -14.979 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.328 11.141 -14.504 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.908 11.619 -12.151 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.610 11.704 -12.562 1.00 0.00 H new ATOM 160 N ARG A 98 6.006 9.414 -14.301 1.00 0.00 N ATOM 161 CA ARG A 98 7.452 9.417 -13.997 1.00 0.00 C ATOM 162 C ARG A 98 7.832 10.683 -13.186 1.00 0.00 C ATOM 163 O ARG A 98 7.174 11.724 -13.320 1.00 0.00 O ATOM 164 CB ARG A 98 8.256 9.367 -15.330 1.00 0.00 C ATOM 165 CG ARG A 98 9.789 9.203 -15.167 1.00 0.00 C ATOM 166 CD ARG A 98 10.548 9.334 -16.505 1.00 0.00 C ATOM 167 NE ARG A 98 10.371 10.675 -17.112 1.00 0.00 N ATOM 168 CZ ARG A 98 11.110 11.197 -18.104 1.00 0.00 C ATOM 169 NH1 ARG A 98 12.111 10.521 -18.640 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.850 12.416 -18.540 1.00 0.00 N ATOM 0 H ARG A 98 5.804 9.478 -15.299 1.00 0.00 H new ATOM 0 HA ARG A 98 7.695 8.542 -13.394 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.880 8.540 -15.933 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.061 10.283 -15.888 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.158 9.955 -14.469 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.001 8.228 -14.728 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.609 9.147 -16.340 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.194 8.572 -17.199 1.00 0.00 H new ATOM 0 HE ARG A 98 9.618 11.255 -16.742 1.00 0.00 H new ATOM 0 HH11 ARG A 98 12.334 9.585 -18.301 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.661 10.935 -19.393 1.00 0.00 H new ATOM 0 HH21 ARG A 98 10.091 12.956 -18.123 1.00 0.00 H new ATOM 0 HH22 ARG A 98 11.408 12.818 -19.293 1.00 0.00 H new ATOM 184 N LEU A 99 8.878 10.588 -12.340 1.00 0.00 N ATOM 185 CA LEU A 99 9.373 11.731 -11.548 1.00 0.00 C ATOM 186 C LEU A 99 10.825 12.072 -11.950 1.00 0.00 C ATOM 187 O LEU A 99 11.612 11.168 -12.248 1.00 0.00 O ATOM 188 CB LEU A 99 9.232 11.427 -10.012 1.00 0.00 C ATOM 189 CG LEU A 99 10.096 10.258 -9.379 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.549 10.695 -9.038 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.413 9.650 -8.131 1.00 0.00 C ATOM 0 H LEU A 99 9.399 9.724 -12.188 1.00 0.00 H new ATOM 0 HA LEU A 99 8.766 12.611 -11.760 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.471 12.343 -9.472 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.183 11.205 -9.815 1.00 0.00 H new ATOM 0 HG LEU A 99 10.160 9.489 -10.149 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.091 9.853 -8.608 1.00 0.00 H new ATOM 0 HD12 LEU A 99 12.053 11.025 -9.947 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.523 11.515 -8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.037 8.853 -7.727 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.280 10.424 -7.376 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.441 9.244 -8.410 1.00 0.00 H new ATOM 203 N HIS A 100 11.144 13.381 -12.002 1.00 0.00 N ATOM 204 CA HIS A 100 12.528 13.893 -12.084 1.00 0.00 C ATOM 205 C HIS A 100 12.584 15.258 -11.377 1.00 0.00 C ATOM 206 O HIS A 100 12.253 16.298 -11.969 1.00 0.00 O ATOM 207 CB HIS A 100 13.008 14.039 -13.565 1.00 0.00 C ATOM 208 CG HIS A 100 13.491 12.769 -14.213 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.957 12.229 -15.360 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.528 11.956 -13.871 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.666 11.133 -15.665 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.630 10.925 -14.798 1.00 0.00 N ATOM 0 H HIS A 100 10.441 14.120 -11.988 1.00 0.00 H new ATOM 0 HA HIS A 100 13.194 13.180 -11.598 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.186 14.440 -14.158 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.813 14.773 -13.598 1.00 0.00 H new ATOM 0 HD2 HIS A 100 15.171 12.091 -13.014 1.00 0.00 H new ATOM 0 HE1 HIS A 100 13.469 10.500 -16.518 1.00 0.00 H new ATOM 0 HE2 HIS A 100 15.311 10.166 -14.804 1.00 0.00 H new ATOM 220 N LEU A 101 12.950 15.208 -10.091 1.00 0.00 N ATOM 221 CA LEU A 101 13.262 16.375 -9.248 1.00 0.00 C ATOM 222 C LEU A 101 13.857 15.824 -7.947 1.00 0.00 C ATOM 223 O LEU A 101 13.428 14.772 -7.484 1.00 0.00 O ATOM 224 CB LEU A 101 11.975 17.256 -8.994 1.00 0.00 C ATOM 225 CG LEU A 101 12.151 18.671 -8.329 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.263 18.598 -6.789 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.341 19.444 -8.953 1.00 0.00 C ATOM 0 H LEU A 101 13.041 14.325 -9.588 1.00 0.00 H new ATOM 0 HA LEU A 101 13.975 17.039 -9.736 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.478 17.400 -9.953 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.296 16.678 -8.367 1.00 0.00 H new ATOM 0 HG LEU A 101 11.241 19.231 -8.543 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.383 19.603 -6.385 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.359 18.148 -6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.126 17.992 -6.515 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.435 20.417 -8.471 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.260 18.876 -8.807 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.166 19.583 -10.020 1.00 0.00 H new ATOM 239 N PHE A 102 14.835 16.513 -7.371 1.00 0.00 N ATOM 240 CA PHE A 102 15.425 16.126 -6.082 1.00 0.00 C ATOM 241 C PHE A 102 15.473 17.353 -5.181 1.00 0.00 C ATOM 242 O PHE A 102 16.306 18.238 -5.376 1.00 0.00 O ATOM 243 CB PHE A 102 16.837 15.518 -6.279 1.00 0.00 C ATOM 244 CG PHE A 102 17.514 15.076 -4.976 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.648 15.730 -4.490 1.00 0.00 C ATOM 246 CD2 PHE A 102 17.008 14.004 -4.237 1.00 0.00 C ATOM 247 CE1 PHE A 102 19.247 15.336 -3.312 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.612 13.611 -3.056 1.00 0.00 C ATOM 249 CZ PHE A 102 18.734 14.272 -2.600 1.00 0.00 C ATOM 0 H PHE A 102 15.245 17.354 -7.778 1.00 0.00 H new ATOM 0 HA PHE A 102 14.810 15.357 -5.613 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.762 14.660 -6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.472 16.253 -6.775 1.00 0.00 H new ATOM 0 HD1 PHE A 102 19.063 16.558 -5.046 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.135 13.476 -4.592 1.00 0.00 H new ATOM 0 HE1 PHE A 102 20.118 15.861 -2.947 1.00 0.00 H new ATOM 0 HE2 PHE A 102 17.205 12.786 -2.490 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.211 13.956 -1.684 1.00 0.00 H new ATOM 259 N CYS A 103 14.560 17.412 -4.208 1.00 0.00 N ATOM 260 CA CYS A 103 14.530 18.490 -3.228 1.00 0.00 C ATOM 261 C CYS A 103 15.478 18.095 -2.104 1.00 0.00 C ATOM 262 O CYS A 103 15.297 17.042 -1.506 1.00 0.00 O ATOM 263 CB CYS A 103 13.098 18.717 -2.705 1.00 0.00 C ATOM 264 SG CYS A 103 12.952 20.106 -1.566 1.00 0.00 S ATOM 0 H CYS A 103 13.826 16.715 -4.081 1.00 0.00 H new ATOM 0 HA CYS A 103 14.846 19.432 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.433 18.883 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 103 12.756 17.811 -2.204 1.00 0.00 H new ATOM 0 HG CYS A 103 11.716 20.223 -1.180 1.00 0.00 H new ATOM 270 N GLU A 104 16.520 18.899 -1.877 1.00 0.00 N ATOM 271 CA GLU A 104 17.579 18.590 -0.906 1.00 0.00 C ATOM 272 C GLU A 104 17.108 18.841 0.538 1.00 0.00 C ATOM 273 O GLU A 104 17.425 18.064 1.445 1.00 0.00 O ATOM 274 CB GLU A 104 18.837 19.424 -1.237 1.00 0.00 C ATOM 275 CG GLU A 104 19.396 19.159 -2.653 1.00 0.00 C ATOM 276 CD GLU A 104 20.714 19.895 -2.920 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.792 19.337 -2.616 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.684 21.039 -3.408 1.00 0.00 O ATOM 0 H GLU A 104 16.656 19.786 -2.362 1.00 0.00 H new ATOM 0 HA GLU A 104 17.825 17.531 -0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.597 20.483 -1.142 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.612 19.206 -0.502 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.551 18.088 -2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.657 19.466 -3.393 1.00 0.00 H new ATOM 285 N LYS A 105 16.348 19.934 0.734 1.00 0.00 N ATOM 286 CA LYS A 105 15.774 20.291 2.055 1.00 0.00 C ATOM 287 C LYS A 105 14.705 19.267 2.499 1.00 0.00 C ATOM 288 O LYS A 105 14.615 18.924 3.682 1.00 0.00 O ATOM 289 CB LYS A 105 15.170 21.721 2.024 1.00 0.00 C ATOM 290 CG LYS A 105 14.183 21.977 0.864 1.00 0.00 C ATOM 291 CD LYS A 105 13.334 23.266 1.026 1.00 0.00 C ATOM 292 CE LYS A 105 12.156 23.130 2.020 1.00 0.00 C ATOM 293 NZ LYS A 105 12.575 22.909 3.432 1.00 0.00 N ATOM 0 H LYS A 105 16.113 20.593 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 105 16.585 20.270 2.783 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.657 21.905 2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.983 22.443 1.958 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.744 22.039 -0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.513 21.122 0.776 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.983 24.076 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.940 23.553 0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 105 11.546 24.032 1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 105 11.523 22.300 1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 11.856 23.302 4.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 12.676 21.889 3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 13.486 23.382 3.602 1.00 0.00 H new ATOM 307 N ASP A 106 13.900 18.796 1.534 1.00 0.00 N ATOM 308 CA ASP A 106 12.864 17.765 1.774 1.00 0.00 C ATOM 309 C ASP A 106 13.502 16.361 1.772 1.00 0.00 C ATOM 310 O ASP A 106 13.048 15.449 2.470 1.00 0.00 O ATOM 311 CB ASP A 106 11.756 17.884 0.697 1.00 0.00 C ATOM 312 CG ASP A 106 10.577 16.900 0.858 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.107 16.349 -0.160 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.102 16.696 2.000 1.00 0.00 O ATOM 0 H ASP A 106 13.944 19.115 0.566 1.00 0.00 H new ATOM 0 HA ASP A 106 12.410 17.922 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.365 18.901 0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.206 17.730 -0.284 1.00 0.00 H new ATOM 319 N GLY A 107 14.596 16.240 1.002 1.00 0.00 N ATOM 320 CA GLY A 107 15.378 15.007 0.885 1.00 0.00 C ATOM 321 C GLY A 107 14.612 13.866 0.238 1.00 0.00 C ATOM 322 O GLY A 107 14.779 12.701 0.615 1.00 0.00 O ATOM 0 H GLY A 107 14.963 17.007 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.276 15.209 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 107 15.706 14.698 1.877 1.00 0.00 H new ATOM 326 N LYS A 108 13.773 14.221 -0.742 1.00 0.00 N ATOM 327 CA LYS A 108 12.937 13.275 -1.499 1.00 0.00 C ATOM 328 C LYS A 108 13.064 13.553 -3.002 1.00 0.00 C ATOM 329 O LYS A 108 13.216 14.715 -3.421 1.00 0.00 O ATOM 330 CB LYS A 108 11.448 13.395 -1.072 1.00 0.00 C ATOM 331 CG LYS A 108 11.133 12.844 0.336 1.00 0.00 C ATOM 332 CD LYS A 108 9.671 13.110 0.787 1.00 0.00 C ATOM 333 CE LYS A 108 8.613 12.575 -0.201 1.00 0.00 C ATOM 334 NZ LYS A 108 8.712 11.110 -0.393 1.00 0.00 N ATOM 0 H LYS A 108 13.652 15.190 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 108 13.282 12.264 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.157 14.445 -1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 108 10.832 12.867 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 108 11.320 11.770 0.349 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.816 13.295 1.056 1.00 0.00 H new ATOM 0 HD2 LYS A 108 9.511 12.650 1.762 1.00 0.00 H new ATOM 0 HD3 LYS A 108 9.528 14.183 0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 108 7.617 12.824 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 108 8.732 13.074 -1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 7.982 10.798 -1.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.652 10.872 -0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.572 10.630 0.519 1.00 0.00 H new ATOM 348 N ALA A 109 13.002 12.473 -3.800 1.00 0.00 N ATOM 349 CA ALA A 109 12.932 12.557 -5.254 1.00 0.00 C ATOM 350 C ALA A 109 11.473 12.825 -5.661 1.00 0.00 C ATOM 351 O ALA A 109 10.630 11.916 -5.658 1.00 0.00 O ATOM 352 CB ALA A 109 13.482 11.265 -5.886 1.00 0.00 C ATOM 0 H ALA A 109 13.000 11.517 -3.445 1.00 0.00 H new ATOM 0 HA ALA A 109 13.549 13.378 -5.620 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.425 11.338 -6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.521 11.127 -5.586 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.890 10.414 -5.548 1.00 0.00 H new ATOM 358 N LEU A 110 11.185 14.098 -5.951 1.00 0.00 N ATOM 359 CA LEU A 110 9.847 14.568 -6.328 1.00 0.00 C ATOM 360 C LEU A 110 9.700 14.606 -7.858 1.00 0.00 C ATOM 361 O LEU A 110 10.600 14.197 -8.593 1.00 0.00 O ATOM 362 CB LEU A 110 9.590 15.971 -5.710 1.00 0.00 C ATOM 363 CG LEU A 110 9.710 16.069 -4.150 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.511 17.526 -3.664 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.721 15.101 -3.442 1.00 0.00 C ATOM 0 H LEU A 110 11.884 14.841 -5.930 1.00 0.00 H new ATOM 0 HA LEU A 110 9.103 13.874 -5.938 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.294 16.675 -6.153 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.590 16.295 -5.998 1.00 0.00 H new ATOM 0 HG LEU A 110 10.720 15.762 -3.879 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.600 17.563 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.271 18.166 -4.112 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.522 17.876 -3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.831 15.195 -2.362 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.699 15.353 -3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.939 14.076 -3.741 1.00 0.00 H new ATOM 377 N CYS A 111 8.541 15.084 -8.328 1.00 0.00 N ATOM 378 CA CYS A 111 8.287 15.337 -9.755 1.00 0.00 C ATOM 379 C CYS A 111 8.124 16.857 -9.952 1.00 0.00 C ATOM 380 O CYS A 111 7.900 17.584 -8.972 1.00 0.00 O ATOM 381 CB CYS A 111 7.006 14.602 -10.226 1.00 0.00 C ATOM 382 SG CYS A 111 5.465 15.479 -9.809 1.00 0.00 S ATOM 0 H CYS A 111 7.748 15.308 -7.727 1.00 0.00 H new ATOM 0 HA CYS A 111 9.122 14.963 -10.347 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.054 14.463 -11.306 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.982 13.609 -9.777 1.00 0.00 H new ATOM 0 HG CYS A 111 5.260 15.410 -8.527 1.00 0.00 H new ATOM 387 N TRP A 112 8.205 17.320 -11.212 1.00 0.00 N ATOM 388 CA TRP A 112 8.035 18.748 -11.577 1.00 0.00 C ATOM 389 C TRP A 112 6.642 19.285 -11.158 1.00 0.00 C ATOM 390 O TRP A 112 6.526 20.435 -10.748 1.00 0.00 O ATOM 391 CB TRP A 112 8.265 18.925 -13.102 1.00 0.00 C ATOM 392 CG TRP A 112 8.039 20.331 -13.632 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.907 21.387 -13.574 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.861 20.824 -14.294 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.348 22.490 -14.171 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.095 22.171 -14.616 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.638 20.249 -14.645 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.150 22.957 -15.271 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.698 21.027 -15.292 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.958 22.368 -15.600 1.00 0.00 C ATOM 0 H TRP A 112 8.391 16.716 -12.013 1.00 0.00 H new ATOM 0 HA TRP A 112 8.776 19.334 -11.033 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.287 18.626 -13.336 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.603 18.242 -13.635 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.888 21.357 -13.124 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.796 23.401 -14.267 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.431 19.214 -14.415 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.349 23.991 -15.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.747 20.594 -15.565 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.203 22.950 -16.108 1.00 0.00 H new ATOM 411 N VAL A 113 5.599 18.435 -11.261 1.00 0.00 N ATOM 412 CA VAL A 113 4.211 18.796 -10.866 1.00 0.00 C ATOM 413 C VAL A 113 4.136 19.168 -9.358 1.00 0.00 C ATOM 414 O VAL A 113 3.567 20.202 -8.990 1.00 0.00 O ATOM 415 CB VAL A 113 3.206 17.631 -11.209 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.764 17.952 -10.752 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.233 17.309 -12.724 1.00 0.00 C ATOM 0 H VAL A 113 5.689 17.484 -11.617 1.00 0.00 H new ATOM 0 HA VAL A 113 3.919 19.674 -11.442 1.00 0.00 H new ATOM 0 HB VAL A 113 3.536 16.752 -10.656 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.107 17.121 -11.009 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.750 18.105 -9.673 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.417 18.857 -11.251 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.532 16.502 -12.937 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.948 18.196 -13.290 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.238 17.002 -13.013 1.00 0.00 H new ATOM 427 N CYS A 114 4.767 18.345 -8.499 1.00 0.00 N ATOM 428 CA CYS A 114 4.793 18.583 -7.029 1.00 0.00 C ATOM 429 C CYS A 114 5.831 19.665 -6.655 1.00 0.00 C ATOM 430 O CYS A 114 5.766 20.242 -5.565 1.00 0.00 O ATOM 431 CB CYS A 114 5.068 17.278 -6.251 1.00 0.00 C ATOM 432 SG CYS A 114 3.767 16.006 -6.415 1.00 0.00 S ATOM 0 H CYS A 114 5.269 17.506 -8.791 1.00 0.00 H new ATOM 0 HA CYS A 114 3.805 18.945 -6.743 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.013 16.858 -6.594 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.191 17.519 -5.195 1.00 0.00 H new ATOM 0 HG CYS A 114 4.301 14.887 -6.806 1.00 0.00 H new ATOM 437 N ALA A 115 6.775 19.936 -7.578 1.00 0.00 N ATOM 438 CA ALA A 115 7.782 21.005 -7.418 1.00 0.00 C ATOM 439 C ALA A 115 7.136 22.384 -7.653 1.00 0.00 C ATOM 440 O ALA A 115 7.404 23.343 -6.920 1.00 0.00 O ATOM 441 CB ALA A 115 8.949 20.774 -8.391 1.00 0.00 C ATOM 0 H ALA A 115 6.861 19.421 -8.454 1.00 0.00 H new ATOM 0 HA ALA A 115 8.171 20.981 -6.400 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.688 21.566 -8.268 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.412 19.810 -8.181 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.576 20.782 -9.415 1.00 0.00 H new ATOM 447 N GLN A 116 6.262 22.450 -8.676 1.00 0.00 N ATOM 448 CA GLN A 116 5.507 23.666 -9.027 1.00 0.00 C ATOM 449 C GLN A 116 4.314 23.856 -8.086 1.00 0.00 C ATOM 450 O GLN A 116 3.734 24.943 -8.027 1.00 0.00 O ATOM 451 CB GLN A 116 5.022 23.618 -10.502 1.00 0.00 C ATOM 452 CG GLN A 116 6.145 23.546 -11.549 1.00 0.00 C ATOM 453 CD GLN A 116 7.209 24.635 -11.392 1.00 0.00 C ATOM 454 OE1 GLN A 116 8.247 24.434 -10.754 1.00 0.00 O ATOM 455 NE2 GLN A 116 6.945 25.808 -11.947 1.00 0.00 N ATOM 0 H GLN A 116 6.060 21.657 -9.284 1.00 0.00 H new ATOM 0 HA GLN A 116 6.180 24.516 -8.915 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.372 22.752 -10.628 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.417 24.503 -10.699 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.626 22.570 -11.485 1.00 0.00 H new ATOM 0 HG3 GLN A 116 5.706 23.621 -12.544 1.00 0.00 H new ATOM 0 HE21 GLN A 116 6.078 25.942 -12.468 1.00 0.00 H new ATOM 0 HE22 GLN A 116 7.608 26.577 -11.854 1.00 0.00 H new ATOM 464 N SER A 117 3.933 22.775 -7.378 1.00 0.00 N ATOM 465 CA SER A 117 2.900 22.828 -6.342 1.00 0.00 C ATOM 466 C SER A 117 3.435 23.651 -5.155 1.00 0.00 C ATOM 467 O SER A 117 4.424 23.257 -4.517 1.00 0.00 O ATOM 468 CB SER A 117 2.503 21.400 -5.892 1.00 0.00 C ATOM 469 OG SER A 117 1.383 21.416 -5.021 1.00 0.00 O ATOM 0 H SER A 117 4.335 21.847 -7.512 1.00 0.00 H new ATOM 0 HA SER A 117 2.004 23.305 -6.740 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.274 20.793 -6.768 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.348 20.929 -5.390 1.00 0.00 H new ATOM 0 HG SER A 117 1.159 20.499 -4.759 1.00 0.00 H new ATOM 591 N ALA A 124 16.041 24.742 -1.911 1.00 0.00 N ATOM 592 CA ALA A 124 17.050 23.903 -2.578 1.00 0.00 C ATOM 593 C ALA A 124 16.384 22.678 -3.227 1.00 0.00 C ATOM 594 O ALA A 124 16.040 21.710 -2.537 1.00 0.00 O ATOM 595 CB ALA A 124 18.145 23.451 -1.593 1.00 0.00 C ATOM 0 HA ALA A 124 17.522 24.505 -3.354 1.00 0.00 H new ATOM 0 HB1 ALA A 124 18.874 22.833 -2.118 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.644 24.326 -1.177 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.693 22.873 -0.787 1.00 0.00 H new ATOM 601 N MET A 125 16.146 22.761 -4.543 1.00 0.00 N ATOM 602 CA MET A 125 15.761 21.608 -5.371 1.00 0.00 C ATOM 603 C MET A 125 16.620 21.595 -6.650 1.00 0.00 C ATOM 604 O MET A 125 16.694 22.594 -7.377 1.00 0.00 O ATOM 605 CB MET A 125 14.239 21.610 -5.724 1.00 0.00 C ATOM 606 CG MET A 125 13.715 22.819 -6.525 1.00 0.00 C ATOM 607 SD MET A 125 12.036 22.583 -7.165 1.00 0.00 S ATOM 608 CE MET A 125 11.104 22.206 -5.676 1.00 0.00 C ATOM 0 H MET A 125 16.215 23.634 -5.066 1.00 0.00 H new ATOM 0 HA MET A 125 15.942 20.701 -4.795 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.020 20.705 -6.291 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.674 21.547 -4.794 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.732 23.703 -5.888 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.390 23.014 -7.359 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.122 22.675 -5.733 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.986 21.126 -5.584 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.638 22.588 -4.806 1.00 0.00 H new ATOM 618 N VAL A 126 17.308 20.473 -6.890 1.00 0.00 N ATOM 619 CA VAL A 126 18.104 20.247 -8.107 1.00 0.00 C ATOM 620 C VAL A 126 17.346 19.280 -9.056 1.00 0.00 C ATOM 621 O VAL A 126 16.747 18.303 -8.588 1.00 0.00 O ATOM 622 CB VAL A 126 19.543 19.694 -7.747 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.340 20.734 -6.925 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.473 18.340 -6.999 1.00 0.00 C ATOM 0 H VAL A 126 17.330 19.687 -6.240 1.00 0.00 H new ATOM 0 HA VAL A 126 18.244 21.198 -8.622 1.00 0.00 H new ATOM 0 HB VAL A 126 20.067 19.518 -8.687 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.326 20.333 -6.689 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.451 21.650 -7.506 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.806 20.953 -6.000 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.482 17.997 -6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.915 18.465 -6.071 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.973 17.603 -7.627 1.00 0.00 H new ATOM 634 N PRO A 127 17.310 19.558 -10.399 1.00 0.00 N ATOM 635 CA PRO A 127 16.642 18.670 -11.381 1.00 0.00 C ATOM 636 C PRO A 127 17.421 17.350 -11.601 1.00 0.00 C ATOM 637 O PRO A 127 18.637 17.367 -11.831 1.00 0.00 O ATOM 638 CB PRO A 127 16.609 19.528 -12.673 1.00 0.00 C ATOM 639 CG PRO A 127 17.770 20.466 -12.537 1.00 0.00 C ATOM 640 CD PRO A 127 17.889 20.765 -11.057 1.00 0.00 C ATOM 0 HA PRO A 127 15.653 18.352 -11.049 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.704 18.907 -13.563 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.669 20.072 -12.763 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.685 20.013 -12.919 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.604 21.379 -13.108 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.927 20.921 -10.763 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.342 21.668 -10.787 1.00 0.00 H new ATOM 648 N LEU A 128 16.709 16.214 -11.509 1.00 0.00 N ATOM 649 CA LEU A 128 17.267 14.890 -11.825 1.00 0.00 C ATOM 650 C LEU A 128 17.311 14.701 -13.349 1.00 0.00 C ATOM 651 O LEU A 128 16.286 14.813 -14.015 1.00 0.00 O ATOM 652 CB LEU A 128 16.434 13.758 -11.158 1.00 0.00 C ATOM 653 CG LEU A 128 16.528 13.672 -9.603 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.556 12.606 -9.045 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.987 13.400 -9.140 1.00 0.00 C ATOM 0 H LEU A 128 15.733 16.189 -11.214 1.00 0.00 H new ATOM 0 HA LEU A 128 18.280 14.834 -11.427 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.388 13.892 -11.433 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.753 12.803 -11.576 1.00 0.00 H new ATOM 0 HG LEU A 128 16.229 14.639 -9.199 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.643 12.567 -7.959 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.534 12.867 -9.318 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.806 11.631 -9.464 1.00 0.00 H new ATOM 0 HD21 LEU A 128 18.019 13.346 -8.052 1.00 0.00 H new ATOM 0 HD22 LEU A 128 18.332 12.456 -9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.634 14.208 -9.482 1.00 0.00 H new