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 -144:sc= 0.42 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.0677 K(o=-1.3,f=-2.2) USER MOD Set 1.3: A 111 CYS SG : rot 163:sc= -1.72! USER MOD Set 1.4: A 114 CYS SG : rot 123:sc= 0.0262 USER MOD Single : A 100 HIS : no HD1:sc= -0.33 X(o=-0.33,f=0) USER MOD Single : A 103 CYS SG : rot 27:sc= -0.43 USER MOD Single : A 105 LYS NZ :NH3+ 174:sc= -0.488 (180deg=-0.513) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl 145:sc= -0.167 (180deg=-0.49) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.924 5.259 -11.229 1.00 0.00 N ATOM 47 CA GLU A 90 11.025 6.613 -10.657 1.00 0.00 C ATOM 48 C GLU A 90 9.787 7.410 -11.082 1.00 0.00 C ATOM 49 O GLU A 90 9.834 8.255 -11.987 1.00 0.00 O ATOM 50 CB GLU A 90 12.346 7.324 -11.085 1.00 0.00 C ATOM 51 CG GLU A 90 13.672 6.659 -10.624 1.00 0.00 C ATOM 52 CD GLU A 90 13.973 5.313 -11.313 1.00 0.00 C ATOM 53 OE1 GLU A 90 14.446 5.315 -12.470 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.707 4.247 -10.718 1.00 0.00 O ATOM 0 HA GLU A 90 11.059 6.547 -9.570 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.359 7.393 -12.173 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.324 8.344 -10.701 1.00 0.00 H new ATOM 0 HG2 GLU A 90 14.496 7.346 -10.816 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.632 6.502 -9.546 1.00 0.00 H new ATOM 61 N ARG A 91 8.666 7.078 -10.429 1.00 0.00 N ATOM 62 CA ARG A 91 7.344 7.632 -10.718 1.00 0.00 C ATOM 63 C ARG A 91 6.736 8.220 -9.441 1.00 0.00 C ATOM 64 O ARG A 91 6.800 7.597 -8.376 1.00 0.00 O ATOM 65 CB ARG A 91 6.409 6.542 -11.343 1.00 0.00 C ATOM 66 CG ARG A 91 6.868 6.041 -12.736 1.00 0.00 C ATOM 67 CD ARG A 91 6.001 4.894 -13.291 1.00 0.00 C ATOM 68 NE ARG A 91 4.584 5.265 -13.497 1.00 0.00 N ATOM 69 CZ ARG A 91 3.624 4.416 -13.928 1.00 0.00 C ATOM 70 NH1 ARG A 91 3.905 3.148 -14.198 1.00 0.00 N ATOM 71 NH2 ARG A 91 2.382 4.838 -14.078 1.00 0.00 N ATOM 0 H ARG A 91 8.657 6.400 -9.667 1.00 0.00 H new ATOM 0 HA ARG A 91 7.448 8.432 -11.450 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.354 5.692 -10.663 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.401 6.948 -11.428 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.848 6.874 -13.438 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.903 5.705 -12.670 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.421 4.559 -14.239 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.050 4.049 -12.605 1.00 0.00 H new ATOM 0 HE ARG A 91 4.312 6.228 -13.300 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.857 2.801 -14.081 1.00 0.00 H new ATOM 0 HH12 ARG A 91 3.169 2.520 -14.522 1.00 0.00 H new ATOM 0 HH21 ARG A 91 2.144 5.807 -13.869 1.00 0.00 H new ATOM 0 HH22 ARG A 91 1.661 4.195 -14.403 1.00 0.00 H new ATOM 85 N CYS A 92 6.194 9.457 -9.555 1.00 0.00 N ATOM 86 CA CYS A 92 5.506 10.145 -8.453 1.00 0.00 C ATOM 87 C CYS A 92 4.236 9.355 -8.132 1.00 0.00 C ATOM 88 O CYS A 92 3.251 9.479 -8.848 1.00 0.00 O ATOM 89 CB CYS A 92 5.164 11.617 -8.844 1.00 0.00 C ATOM 90 SG CYS A 92 4.968 12.739 -7.416 1.00 0.00 S ATOM 0 H CYS A 92 6.226 10.000 -10.418 1.00 0.00 H new ATOM 0 HA CYS A 92 6.151 10.191 -7.576 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.952 12.003 -9.491 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.243 11.623 -9.426 1.00 0.00 H new ATOM 0 HG CYS A 92 4.030 13.603 -7.668 1.00 0.00 H new ATOM 95 N ALA A 93 4.285 8.533 -7.063 1.00 0.00 N ATOM 96 CA ALA A 93 3.197 7.593 -6.694 1.00 0.00 C ATOM 97 C ALA A 93 1.855 8.318 -6.421 1.00 0.00 C ATOM 98 O ALA A 93 0.782 7.735 -6.584 1.00 0.00 O ATOM 99 CB ALA A 93 3.635 6.759 -5.474 1.00 0.00 C ATOM 0 H ALA A 93 5.082 8.500 -6.427 1.00 0.00 H new ATOM 0 HA ALA A 93 3.019 6.932 -7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.838 6.068 -5.201 1.00 0.00 H new ATOM 0 HB2 ALA A 93 4.535 6.196 -5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.843 7.423 -4.635 1.00 0.00 H new ATOM 105 N VAL A 94 1.957 9.605 -6.048 1.00 0.00 N ATOM 106 CA VAL A 94 0.813 10.455 -5.684 1.00 0.00 C ATOM 107 C VAL A 94 -0.146 10.674 -6.883 1.00 0.00 C ATOM 108 O VAL A 94 -1.367 10.665 -6.718 1.00 0.00 O ATOM 109 CB VAL A 94 1.315 11.839 -5.134 1.00 0.00 C ATOM 110 CG1 VAL A 94 0.129 12.746 -4.688 1.00 0.00 C ATOM 111 CG2 VAL A 94 2.344 11.630 -3.986 1.00 0.00 C ATOM 0 H VAL A 94 2.852 10.091 -5.990 1.00 0.00 H new ATOM 0 HA VAL A 94 0.255 9.938 -4.903 1.00 0.00 H new ATOM 0 HB VAL A 94 1.820 12.361 -5.947 1.00 0.00 H new ATOM 0 HG11 VAL A 94 0.516 13.694 -4.314 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -0.526 12.932 -5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -0.434 12.247 -3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 94 2.680 12.599 -3.618 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.875 11.076 -3.173 1.00 0.00 H new ATOM 0 HG23 VAL A 94 3.199 11.068 -4.362 1.00 0.00 H new ATOM 121 N HIS A 95 0.419 10.867 -8.094 1.00 0.00 N ATOM 122 CA HIS A 95 -0.381 11.099 -9.327 1.00 0.00 C ATOM 123 C HIS A 95 -0.369 9.828 -10.202 1.00 0.00 C ATOM 124 O HIS A 95 -1.317 9.555 -10.935 1.00 0.00 O ATOM 125 CB HIS A 95 0.174 12.298 -10.158 1.00 0.00 C ATOM 126 CG HIS A 95 0.871 13.375 -9.370 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.374 13.989 -8.247 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.094 13.889 -9.559 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.322 14.832 -7.803 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.402 14.795 -8.574 1.00 0.00 N ATOM 0 H HIS A 95 1.427 10.868 -8.249 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.399 11.338 -9.021 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.871 11.909 -10.901 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.654 12.751 -10.704 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.749 13.626 -10.376 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.218 15.460 -6.930 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.268 15.322 -8.460 1.00 0.00 H new ATOM 138 N GLY A 96 0.755 9.094 -10.127 1.00 0.00 N ATOM 139 CA GLY A 96 1.017 7.897 -10.939 1.00 0.00 C ATOM 140 C GLY A 96 1.949 8.182 -12.122 1.00 0.00 C ATOM 141 O GLY A 96 2.453 7.242 -12.748 1.00 0.00 O ATOM 0 H GLY A 96 1.518 9.321 -9.489 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.460 7.125 -10.310 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.072 7.501 -11.312 1.00 0.00 H new ATOM 145 N GLU A 97 2.222 9.476 -12.402 1.00 0.00 N ATOM 146 CA GLU A 97 3.162 9.900 -13.487 1.00 0.00 C ATOM 147 C GLU A 97 4.619 9.634 -13.066 1.00 0.00 C ATOM 148 O GLU A 97 4.864 9.195 -11.944 1.00 0.00 O ATOM 149 CB GLU A 97 3.004 11.423 -13.757 1.00 0.00 C ATOM 150 CG GLU A 97 3.285 12.285 -12.504 1.00 0.00 C ATOM 151 CD GLU A 97 3.531 13.774 -12.774 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.467 14.349 -12.175 1.00 0.00 O ATOM 153 OE2 GLU A 97 2.757 14.387 -13.537 1.00 0.00 O ATOM 0 H GLU A 97 1.806 10.256 -11.893 1.00 0.00 H new ATOM 0 HA GLU A 97 2.926 9.330 -14.385 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.684 11.718 -14.556 1.00 0.00 H new ATOM 0 HB3 GLU A 97 1.992 11.622 -14.110 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.440 12.191 -11.822 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.156 11.877 -11.991 1.00 0.00 H new ATOM 160 N ARG A 98 5.573 9.957 -13.957 1.00 0.00 N ATOM 161 CA ARG A 98 7.028 9.922 -13.656 1.00 0.00 C ATOM 162 C ARG A 98 7.439 11.036 -12.665 1.00 0.00 C ATOM 163 O ARG A 98 6.602 11.800 -12.163 1.00 0.00 O ATOM 164 CB ARG A 98 7.843 10.057 -14.969 1.00 0.00 C ATOM 165 CG ARG A 98 7.837 8.800 -15.855 1.00 0.00 C ATOM 166 CD ARG A 98 8.542 9.033 -17.210 1.00 0.00 C ATOM 167 NE ARG A 98 9.889 9.638 -17.056 1.00 0.00 N ATOM 168 CZ ARG A 98 10.261 10.844 -17.529 1.00 0.00 C ATOM 169 NH1 ARG A 98 9.390 11.630 -18.150 1.00 0.00 N ATOM 170 NH2 ARG A 98 11.505 11.260 -17.364 1.00 0.00 N ATOM 0 H ARG A 98 5.363 10.251 -14.911 1.00 0.00 H new ATOM 0 HA ARG A 98 7.245 8.963 -13.185 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.446 10.893 -15.544 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.874 10.304 -14.718 1.00 0.00 H new ATOM 0 HG2 ARG A 98 8.330 7.984 -15.327 1.00 0.00 H new ATOM 0 HG3 ARG A 98 6.808 8.488 -16.033 1.00 0.00 H new ATOM 0 HD2 ARG A 98 8.633 8.083 -17.736 1.00 0.00 H new ATOM 0 HD3 ARG A 98 7.924 9.683 -17.830 1.00 0.00 H new ATOM 0 HE ARG A 98 10.590 9.097 -16.551 1.00 0.00 H new ATOM 0 HH11 ARG A 98 8.425 11.324 -18.274 1.00 0.00 H new ATOM 0 HH12 ARG A 98 9.686 12.540 -18.503 1.00 0.00 H new ATOM 0 HH21 ARG A 98 12.180 10.669 -16.880 1.00 0.00 H new ATOM 0 HH22 ARG A 98 11.789 12.172 -17.721 1.00 0.00 H new ATOM 184 N LEU A 99 8.742 11.086 -12.358 1.00 0.00 N ATOM 185 CA LEU A 99 9.330 12.153 -11.539 1.00 0.00 C ATOM 186 C LEU A 99 10.796 12.372 -11.937 1.00 0.00 C ATOM 187 O LEU A 99 11.470 11.426 -12.321 1.00 0.00 O ATOM 188 CB LEU A 99 9.170 11.829 -10.001 1.00 0.00 C ATOM 189 CG LEU A 99 9.956 10.610 -9.356 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.465 10.887 -9.143 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.320 10.173 -8.009 1.00 0.00 C ATOM 0 H LEU A 99 9.417 10.388 -12.670 1.00 0.00 H new ATOM 0 HA LEU A 99 8.795 13.085 -11.723 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.456 12.725 -9.450 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.109 11.665 -9.814 1.00 0.00 H new ATOM 0 HG LEU A 99 9.872 9.802 -10.083 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.937 10.010 -8.699 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.934 11.105 -10.103 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.588 11.741 -8.477 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.883 9.336 -7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.343 11.008 -7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.287 9.868 -8.176 1.00 0.00 H new ATOM 203 N HIS A 100 11.253 13.634 -11.876 1.00 0.00 N ATOM 204 CA HIS A 100 12.678 14.012 -11.896 1.00 0.00 C ATOM 205 C HIS A 100 12.818 15.350 -11.151 1.00 0.00 C ATOM 206 O HIS A 100 12.627 16.425 -11.729 1.00 0.00 O ATOM 207 CB HIS A 100 13.248 14.127 -13.351 1.00 0.00 C ATOM 208 CG HIS A 100 13.734 12.832 -13.961 1.00 0.00 C ATOM 209 ND1 HIS A 100 13.687 12.552 -15.307 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.342 11.755 -13.383 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.252 11.356 -15.501 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.665 10.831 -14.368 1.00 0.00 N ATOM 0 H HIS A 100 10.629 14.438 -11.810 1.00 0.00 H new ATOM 0 HA HIS A 100 13.260 13.231 -11.407 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.473 14.544 -13.995 1.00 0.00 H new ATOM 0 HB3 HIS A 100 14.074 14.838 -13.344 1.00 0.00 H new ATOM 0 HD2 HIS A 100 14.540 11.640 -12.328 1.00 0.00 H new ATOM 0 HE1 HIS A 100 14.356 10.881 -16.465 1.00 0.00 H new ATOM 0 HE2 HIS A 100 15.127 9.931 -14.239 1.00 0.00 H new ATOM 220 N LEU A 101 13.103 15.243 -9.852 1.00 0.00 N ATOM 221 CA LEU A 101 13.404 16.370 -8.943 1.00 0.00 C ATOM 222 C LEU A 101 13.900 15.739 -7.631 1.00 0.00 C ATOM 223 O LEU A 101 13.445 14.654 -7.270 1.00 0.00 O ATOM 224 CB LEU A 101 12.135 17.286 -8.737 1.00 0.00 C ATOM 225 CG LEU A 101 12.324 18.724 -8.127 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.586 18.702 -6.605 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.412 19.515 -8.889 1.00 0.00 C ATOM 0 H LEU A 101 13.134 14.340 -9.379 1.00 0.00 H new ATOM 0 HA LEU A 101 14.168 17.030 -9.354 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.651 17.401 -9.707 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.439 16.745 -8.096 1.00 0.00 H new ATOM 0 HG LEU A 101 11.377 19.248 -8.259 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.708 19.723 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.742 18.235 -6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.493 18.133 -6.400 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.520 20.505 -8.445 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.361 18.983 -8.825 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.123 19.616 -9.935 1.00 0.00 H new ATOM 239 N PHE A 102 14.823 16.392 -6.929 1.00 0.00 N ATOM 240 CA PHE A 102 15.329 15.914 -5.633 1.00 0.00 C ATOM 241 C PHE A 102 15.502 17.120 -4.713 1.00 0.00 C ATOM 242 O PHE A 102 16.383 17.946 -4.929 1.00 0.00 O ATOM 243 CB PHE A 102 16.665 15.153 -5.825 1.00 0.00 C ATOM 244 CG PHE A 102 17.195 14.459 -4.564 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.113 15.095 -3.718 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.788 13.164 -4.232 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.598 14.460 -2.593 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.277 12.532 -3.097 1.00 0.00 C ATOM 249 CZ PHE A 102 18.183 13.181 -2.281 1.00 0.00 C ATOM 0 H PHE A 102 15.245 17.268 -7.238 1.00 0.00 H new ATOM 0 HA PHE A 102 14.623 15.216 -5.183 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.532 14.405 -6.606 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.419 15.855 -6.181 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.446 16.096 -3.950 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.083 12.648 -4.867 1.00 0.00 H new ATOM 0 HE1 PHE A 102 19.306 14.966 -1.953 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.949 11.533 -2.852 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.566 12.688 -1.400 1.00 0.00 H new ATOM 259 N CYS A 103 14.631 17.237 -3.708 1.00 0.00 N ATOM 260 CA CYS A 103 14.687 18.337 -2.739 1.00 0.00 C ATOM 261 C CYS A 103 15.765 18.044 -1.690 1.00 0.00 C ATOM 262 O CYS A 103 15.956 16.884 -1.303 1.00 0.00 O ATOM 263 CB CYS A 103 13.319 18.527 -2.071 1.00 0.00 C ATOM 264 SG CYS A 103 13.279 19.831 -0.824 1.00 0.00 S ATOM 0 H CYS A 103 13.871 16.577 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 103 14.943 19.261 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.580 18.752 -2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.020 17.587 -1.607 1.00 0.00 H new ATOM 0 HG CYS A 103 14.193 20.716 -1.092 1.00 0.00 H new ATOM 270 N GLU A 104 16.470 19.094 -1.256 1.00 0.00 N ATOM 271 CA GLU A 104 17.600 18.977 -0.320 1.00 0.00 C ATOM 272 C GLU A 104 17.118 18.755 1.129 1.00 0.00 C ATOM 273 O GLU A 104 17.710 17.958 1.870 1.00 0.00 O ATOM 274 CB GLU A 104 18.502 20.236 -0.438 1.00 0.00 C ATOM 275 CG GLU A 104 18.970 20.561 -1.880 1.00 0.00 C ATOM 276 CD GLU A 104 19.733 19.409 -2.560 1.00 0.00 C ATOM 277 OE1 GLU A 104 20.957 19.288 -2.346 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.114 18.605 -3.296 1.00 0.00 O ATOM 0 H GLU A 104 16.275 20.053 -1.543 1.00 0.00 H new ATOM 0 HA GLU A 104 18.188 18.099 -0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.958 21.095 -0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.380 20.098 0.193 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.100 20.816 -2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.610 21.443 -1.854 1.00 0.00 H new ATOM 285 N LYS A 105 16.036 19.460 1.526 1.00 0.00 N ATOM 286 CA LYS A 105 15.449 19.321 2.882 1.00 0.00 C ATOM 287 C LYS A 105 14.570 18.070 2.985 1.00 0.00 C ATOM 288 O LYS A 105 14.686 17.307 3.951 1.00 0.00 O ATOM 289 CB LYS A 105 14.643 20.593 3.286 1.00 0.00 C ATOM 290 CG LYS A 105 13.558 21.039 2.283 1.00 0.00 C ATOM 291 CD LYS A 105 12.766 22.282 2.753 1.00 0.00 C ATOM 292 CE LYS A 105 13.682 23.469 3.130 1.00 0.00 C ATOM 293 NZ LYS A 105 14.672 23.794 2.072 1.00 0.00 N ATOM 0 H LYS A 105 15.550 20.130 0.930 1.00 0.00 H new ATOM 0 HA LYS A 105 16.277 19.210 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.169 20.410 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.343 21.416 3.427 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.027 21.257 1.324 1.00 0.00 H new ATOM 0 HG3 LYS A 105 12.864 20.215 2.119 1.00 0.00 H new ATOM 0 HD2 LYS A 105 12.084 22.593 1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.154 22.013 3.614 1.00 0.00 H new ATOM 0 HE2 LYS A 105 13.067 24.347 3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 105 14.210 23.235 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 15.189 24.658 2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 15.343 23.006 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 14.178 23.946 1.170 1.00 0.00 H new ATOM 307 N ASP A 106 13.698 17.868 1.975 1.00 0.00 N ATOM 308 CA ASP A 106 12.799 16.695 1.904 1.00 0.00 C ATOM 309 C ASP A 106 13.627 15.410 1.717 1.00 0.00 C ATOM 310 O ASP A 106 13.245 14.338 2.195 1.00 0.00 O ATOM 311 CB ASP A 106 11.782 16.882 0.745 1.00 0.00 C ATOM 312 CG ASP A 106 10.824 15.690 0.535 1.00 0.00 C ATOM 313 OD1 ASP A 106 9.934 15.472 1.390 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.944 14.983 -0.484 1.00 0.00 O ATOM 0 H ASP A 106 13.597 18.510 1.189 1.00 0.00 H new ATOM 0 HA ASP A 106 12.241 16.605 2.836 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.191 17.777 0.938 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.332 17.057 -0.180 1.00 0.00 H new ATOM 319 N GLY A 107 14.771 15.564 1.016 1.00 0.00 N ATOM 320 CA GLY A 107 15.764 14.504 0.844 1.00 0.00 C ATOM 321 C GLY A 107 15.275 13.311 0.043 1.00 0.00 C ATOM 322 O GLY A 107 15.892 12.241 0.081 1.00 0.00 O ATOM 0 H GLY A 107 15.025 16.437 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.642 14.922 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.084 14.160 1.827 1.00 0.00 H new ATOM 326 N LYS A 108 14.163 13.485 -0.683 1.00 0.00 N ATOM 327 CA LYS A 108 13.536 12.425 -1.480 1.00 0.00 C ATOM 328 C LYS A 108 13.313 12.933 -2.913 1.00 0.00 C ATOM 329 O LYS A 108 13.421 14.140 -3.192 1.00 0.00 O ATOM 330 CB LYS A 108 12.183 11.994 -0.847 1.00 0.00 C ATOM 331 CG LYS A 108 12.275 11.433 0.594 1.00 0.00 C ATOM 332 CD LYS A 108 10.892 11.296 1.270 1.00 0.00 C ATOM 333 CE LYS A 108 9.917 10.386 0.487 1.00 0.00 C ATOM 334 NZ LYS A 108 8.582 10.339 1.112 1.00 0.00 N ATOM 0 H LYS A 108 13.669 14.376 -0.733 1.00 0.00 H new ATOM 0 HA LYS A 108 14.194 11.556 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.513 12.854 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.727 11.237 -1.485 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.761 10.458 0.569 1.00 0.00 H new ATOM 0 HG3 LYS A 108 12.905 12.088 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 108 11.024 10.895 2.275 1.00 0.00 H new ATOM 0 HD3 LYS A 108 10.448 12.286 1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 108 9.825 10.749 -0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 108 10.327 9.378 0.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 7.960 9.718 0.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 8.665 9.968 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.179 11.297 1.141 1.00 0.00 H new ATOM 348 N ALA A 109 12.972 11.991 -3.799 1.00 0.00 N ATOM 349 CA ALA A 109 12.764 12.242 -5.223 1.00 0.00 C ATOM 350 C ALA A 109 11.330 12.758 -5.477 1.00 0.00 C ATOM 351 O ALA A 109 10.354 12.001 -5.376 1.00 0.00 O ATOM 352 CB ALA A 109 13.074 10.951 -6.006 1.00 0.00 C ATOM 0 H ALA A 109 12.831 11.015 -3.538 1.00 0.00 H new ATOM 0 HA ALA A 109 13.440 13.023 -5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 109 12.922 11.126 -7.071 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.109 10.659 -5.830 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.410 10.154 -5.671 1.00 0.00 H new ATOM 358 N LEU A 110 11.218 14.076 -5.729 1.00 0.00 N ATOM 359 CA LEU A 110 9.954 14.731 -6.113 1.00 0.00 C ATOM 360 C LEU A 110 9.800 14.759 -7.647 1.00 0.00 C ATOM 361 O LEU A 110 10.660 14.266 -8.380 1.00 0.00 O ATOM 362 CB LEU A 110 9.908 16.188 -5.561 1.00 0.00 C ATOM 363 CG LEU A 110 10.043 16.355 -4.009 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.982 17.850 -3.596 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.970 15.523 -3.267 1.00 0.00 C ATOM 0 H LEU A 110 12.007 14.720 -5.671 1.00 0.00 H new ATOM 0 HA LEU A 110 9.133 14.157 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.707 16.757 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.966 16.640 -5.872 1.00 0.00 H new ATOM 0 HG LEU A 110 11.021 15.974 -3.716 1.00 0.00 H new ATOM 0 HD11 LEU A 110 10.078 17.933 -2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.796 18.393 -4.075 1.00 0.00 H new ATOM 0 HD13 LEU A 110 9.028 18.275 -3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.086 15.656 -2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.977 15.857 -3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.090 14.469 -3.517 1.00 0.00 H new ATOM 377 N CYS A 111 8.692 15.352 -8.120 1.00 0.00 N ATOM 378 CA CYS A 111 8.463 15.638 -9.552 1.00 0.00 C ATOM 379 C CYS A 111 8.338 17.157 -9.731 1.00 0.00 C ATOM 380 O CYS A 111 8.090 17.879 -8.752 1.00 0.00 O ATOM 381 CB CYS A 111 7.176 14.945 -10.072 1.00 0.00 C ATOM 382 SG CYS A 111 5.635 15.815 -9.651 1.00 0.00 S ATOM 0 H CYS A 111 7.923 15.650 -7.519 1.00 0.00 H new ATOM 0 HA CYS A 111 9.304 15.249 -10.127 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.241 14.850 -11.156 1.00 0.00 H new ATOM 0 HB3 CYS A 111 7.132 13.935 -9.665 1.00 0.00 H new ATOM 0 HG CYS A 111 4.670 15.379 -10.406 1.00 0.00 H new ATOM 387 N TRP A 112 8.485 17.626 -10.983 1.00 0.00 N ATOM 388 CA TRP A 112 8.368 19.059 -11.344 1.00 0.00 C ATOM 389 C TRP A 112 6.968 19.638 -10.995 1.00 0.00 C ATOM 390 O TRP A 112 6.860 20.803 -10.619 1.00 0.00 O ATOM 391 CB TRP A 112 8.680 19.242 -12.850 1.00 0.00 C ATOM 392 CG TRP A 112 8.687 20.686 -13.341 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.483 21.713 -12.897 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.880 21.246 -14.390 1.00 0.00 C ATOM 395 NE1 TRP A 112 9.211 22.861 -13.600 1.00 0.00 N ATOM 396 CE2 TRP A 112 8.227 22.603 -14.513 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.889 20.730 -15.221 1.00 0.00 C ATOM 398 CZ2 TRP A 112 7.630 23.445 -15.453 1.00 0.00 C ATOM 399 CZ3 TRP A 112 6.290 21.564 -16.149 1.00 0.00 C ATOM 400 CH2 TRP A 112 6.660 22.911 -16.257 1.00 0.00 C ATOM 0 H TRP A 112 8.689 17.023 -11.780 1.00 0.00 H new ATOM 0 HA TRP A 112 9.095 19.617 -10.753 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.654 18.799 -13.059 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.944 18.682 -13.428 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.217 21.630 -12.109 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.670 23.762 -13.463 1.00 0.00 H new ATOM 0 HE3 TRP A 112 6.592 19.695 -15.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 7.923 24.481 -15.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 5.524 21.170 -16.801 1.00 0.00 H new ATOM 0 HH2 TRP A 112 6.171 23.539 -16.987 1.00 0.00 H new ATOM 411 N VAL A 113 5.914 18.800 -11.114 1.00 0.00 N ATOM 412 CA VAL A 113 4.523 19.172 -10.727 1.00 0.00 C ATOM 413 C VAL A 113 4.455 19.566 -9.225 1.00 0.00 C ATOM 414 O VAL A 113 3.857 20.587 -8.861 1.00 0.00 O ATOM 415 CB VAL A 113 3.507 18.002 -11.046 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.045 18.364 -10.664 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.598 17.587 -12.537 1.00 0.00 C ATOM 0 H VAL A 113 5.996 17.851 -11.478 1.00 0.00 H new ATOM 0 HA VAL A 113 4.232 20.038 -11.322 1.00 0.00 H new ATOM 0 HB VAL A 113 3.796 17.153 -10.427 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.389 17.527 -10.903 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.990 18.575 -9.596 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.730 19.244 -11.224 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.891 16.781 -12.734 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.358 18.443 -13.168 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.609 17.245 -12.758 1.00 0.00 H new ATOM 427 N CYS A 114 5.127 18.765 -8.374 1.00 0.00 N ATOM 428 CA CYS A 114 5.210 19.010 -6.912 1.00 0.00 C ATOM 429 C CYS A 114 6.171 20.176 -6.600 1.00 0.00 C ATOM 430 O CYS A 114 5.994 20.876 -5.602 1.00 0.00 O ATOM 431 CB CYS A 114 5.643 17.729 -6.155 1.00 0.00 C ATOM 432 SG CYS A 114 4.375 16.423 -6.092 1.00 0.00 S ATOM 0 H CYS A 114 5.628 17.930 -8.676 1.00 0.00 H new ATOM 0 HA CYS A 114 4.214 19.288 -6.566 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.538 17.326 -6.630 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.918 18.000 -5.136 1.00 0.00 H new ATOM 0 HG CYS A 114 4.856 15.326 -6.598 1.00 0.00 H new ATOM 437 N ALA A 115 7.183 20.375 -7.470 1.00 0.00 N ATOM 438 CA ALA A 115 8.161 21.476 -7.329 1.00 0.00 C ATOM 439 C ALA A 115 7.491 22.852 -7.549 1.00 0.00 C ATOM 440 O ALA A 115 7.847 23.841 -6.901 1.00 0.00 O ATOM 441 CB ALA A 115 9.330 21.268 -8.307 1.00 0.00 C ATOM 0 H ALA A 115 7.345 19.783 -8.284 1.00 0.00 H new ATOM 0 HA ALA A 115 8.551 21.464 -6.311 1.00 0.00 H new ATOM 0 HB1 ALA A 115 10.046 22.083 -8.197 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.823 20.320 -8.089 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.951 21.253 -9.329 1.00 0.00 H new ATOM 447 N GLN A 116 6.510 22.890 -8.471 1.00 0.00 N ATOM 448 CA GLN A 116 5.716 24.107 -8.769 1.00 0.00 C ATOM 449 C GLN A 116 4.641 24.342 -7.698 1.00 0.00 C ATOM 450 O GLN A 116 4.218 25.488 -7.485 1.00 0.00 O ATOM 451 CB GLN A 116 5.035 23.977 -10.155 1.00 0.00 C ATOM 452 CG GLN A 116 6.001 23.837 -11.334 1.00 0.00 C ATOM 453 CD GLN A 116 5.261 23.591 -12.646 1.00 0.00 C ATOM 454 OE1 GLN A 116 4.998 22.454 -13.005 1.00 0.00 O ATOM 455 NE2 GLN A 116 4.911 24.651 -13.356 1.00 0.00 N ATOM 0 H GLN A 116 6.243 22.081 -9.032 1.00 0.00 H new ATOM 0 HA GLN A 116 6.399 24.956 -8.774 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.374 23.110 -10.140 1.00 0.00 H new ATOM 0 HB3 GLN A 116 4.408 24.853 -10.320 1.00 0.00 H new ATOM 0 HG2 GLN A 116 6.603 24.742 -11.420 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.689 23.013 -11.145 1.00 0.00 H new ATOM 0 HE21 GLN A 116 5.147 25.587 -13.026 1.00 0.00 H new ATOM 0 HE22 GLN A 116 4.405 24.533 -14.234 1.00 0.00 H new ATOM 464 N SER A 117 4.193 23.248 -7.046 1.00 0.00 N ATOM 465 CA SER A 117 3.126 23.291 -6.039 1.00 0.00 C ATOM 466 C SER A 117 3.533 24.173 -4.843 1.00 0.00 C ATOM 467 O SER A 117 4.508 23.878 -4.148 1.00 0.00 O ATOM 468 CB SER A 117 2.781 21.861 -5.566 1.00 0.00 C ATOM 469 OG SER A 117 1.685 21.857 -4.670 1.00 0.00 O ATOM 0 H SER A 117 4.565 22.312 -7.207 1.00 0.00 H new ATOM 0 HA SER A 117 2.240 23.732 -6.496 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.548 21.238 -6.430 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.650 21.419 -5.080 1.00 0.00 H new ATOM 0 HG SER A 117 1.493 20.937 -4.392 1.00 0.00 H new ATOM 591 N ALA A 124 15.468 25.189 -2.463 1.00 0.00 N ATOM 592 CA ALA A 124 16.564 24.263 -2.131 1.00 0.00 C ATOM 593 C ALA A 124 16.245 22.864 -2.690 1.00 0.00 C ATOM 594 O ALA A 124 15.869 21.941 -1.963 1.00 0.00 O ATOM 595 CB ALA A 124 16.791 24.251 -0.605 1.00 0.00 C ATOM 0 HA ALA A 124 17.493 24.595 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.603 23.565 -0.363 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.052 25.254 -0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 124 15.879 23.925 -0.104 1.00 0.00 H new ATOM 601 N MET A 125 16.337 22.758 -4.015 1.00 0.00 N ATOM 602 CA MET A 125 16.100 21.518 -4.766 1.00 0.00 C ATOM 603 C MET A 125 16.989 21.482 -6.021 1.00 0.00 C ATOM 604 O MET A 125 17.432 22.531 -6.508 1.00 0.00 O ATOM 605 CB MET A 125 14.599 21.399 -5.153 1.00 0.00 C ATOM 606 CG MET A 125 14.022 22.588 -5.940 1.00 0.00 C ATOM 607 SD MET A 125 12.313 22.309 -6.480 1.00 0.00 S ATOM 608 CE MET A 125 11.465 21.936 -4.937 1.00 0.00 C ATOM 0 H MET A 125 16.584 23.547 -4.613 1.00 0.00 H new ATOM 0 HA MET A 125 16.358 20.668 -4.134 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.465 20.494 -5.746 1.00 0.00 H new ATOM 0 HB3 MET A 125 14.016 21.272 -4.241 1.00 0.00 H new ATOM 0 HG2 MET A 125 14.061 23.483 -5.318 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.647 22.779 -6.812 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.453 22.340 -4.971 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.420 20.856 -4.799 1.00 0.00 H new ATOM 0 HE3 MET A 125 12.008 22.386 -4.106 1.00 0.00 H new ATOM 618 N VAL A 126 17.255 20.264 -6.525 1.00 0.00 N ATOM 619 CA VAL A 126 18.093 20.012 -7.719 1.00 0.00 C ATOM 620 C VAL A 126 17.299 19.155 -8.744 1.00 0.00 C ATOM 621 O VAL A 126 16.474 18.324 -8.337 1.00 0.00 O ATOM 622 CB VAL A 126 19.444 19.273 -7.336 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.283 20.107 -6.329 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.172 17.842 -6.790 1.00 0.00 C ATOM 0 H VAL A 126 16.888 19.408 -6.108 1.00 0.00 H new ATOM 0 HA VAL A 126 18.349 20.975 -8.161 1.00 0.00 H new ATOM 0 HB VAL A 126 20.030 19.173 -8.250 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.201 19.571 -6.089 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.531 21.071 -6.773 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.706 20.265 -5.418 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.118 17.363 -6.537 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.548 17.905 -5.899 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.660 17.254 -7.551 1.00 0.00 H new ATOM 634 N PRO A 127 17.512 19.342 -10.087 1.00 0.00 N ATOM 635 CA PRO A 127 16.885 18.473 -11.117 1.00 0.00 C ATOM 636 C PRO A 127 17.594 17.094 -11.228 1.00 0.00 C ATOM 637 O PRO A 127 18.826 17.035 -11.342 1.00 0.00 O ATOM 638 CB PRO A 127 17.047 19.318 -12.411 1.00 0.00 C ATOM 639 CG PRO A 127 18.307 20.108 -12.194 1.00 0.00 C ATOM 640 CD PRO A 127 18.347 20.415 -10.705 1.00 0.00 C ATOM 0 HA PRO A 127 15.849 18.218 -10.894 1.00 0.00 H new ATOM 0 HB2 PRO A 127 17.125 18.682 -13.293 1.00 0.00 H new ATOM 0 HB3 PRO A 127 16.190 19.974 -12.566 1.00 0.00 H new ATOM 0 HG2 PRO A 127 19.184 19.538 -12.500 1.00 0.00 H new ATOM 0 HG3 PRO A 127 18.301 21.025 -12.783 1.00 0.00 H new ATOM 0 HD2 PRO A 127 19.367 20.396 -10.322 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.945 21.405 -10.492 1.00 0.00 H new ATOM 648 N LEU A 128 16.815 15.987 -11.164 1.00 0.00 N ATOM 649 CA LEU A 128 17.345 14.623 -11.379 1.00 0.00 C ATOM 650 C LEU A 128 17.557 14.383 -12.883 1.00 0.00 C ATOM 651 O LEU A 128 16.611 14.054 -13.599 1.00 0.00 O ATOM 652 CB LEU A 128 16.401 13.539 -10.774 1.00 0.00 C ATOM 653 CG LEU A 128 16.415 13.407 -9.220 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.366 12.371 -8.742 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.840 13.065 -8.699 1.00 0.00 C ATOM 0 H LEU A 128 15.815 16.015 -10.965 1.00 0.00 H new ATOM 0 HA LEU A 128 18.302 14.541 -10.864 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.381 13.757 -11.091 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.668 12.573 -11.203 1.00 0.00 H new ATOM 0 HG LEU A 128 16.138 14.372 -8.796 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.396 12.298 -7.655 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.372 12.688 -9.057 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.591 11.398 -9.178 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.819 12.979 -7.613 1.00 0.00 H new ATOM 0 HD22 LEU A 128 18.168 12.120 -9.132 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.532 13.856 -8.987 1.00 0.00 H new