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= 0.539 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.389 K(o=0.098,f=-0.9) USER MOD Set 1.3: A 111 CYS SG : rot -68:sc= -0.321 USER MOD Set 1.4: A 114 CYS SG : rot 123:sc= 0.269 USER MOD Single : A 100 HIS : no HD1:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 103 CYS SG : rot 180:sc= -0.0379 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ -169:sc= -0.0245 (180deg=-0.178) USER MOD Single : A 116 GLN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl -145:sc= -0.732 (180deg=-1.85!) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.802 5.023 -10.440 1.00 0.00 N ATOM 47 CA GLU A 90 11.133 6.467 -10.546 1.00 0.00 C ATOM 48 C GLU A 90 9.913 7.277 -11.021 1.00 0.00 C ATOM 49 O GLU A 90 10.050 8.301 -11.696 1.00 0.00 O ATOM 50 CB GLU A 90 12.380 6.672 -11.489 1.00 0.00 C ATOM 51 CG GLU A 90 12.490 5.721 -12.716 1.00 0.00 C ATOM 52 CD GLU A 90 11.271 5.720 -13.664 1.00 0.00 C ATOM 53 OE1 GLU A 90 11.067 6.716 -14.378 1.00 0.00 O ATOM 54 OE2 GLU A 90 10.508 4.724 -13.688 1.00 0.00 O ATOM 0 HA GLU A 90 11.399 6.841 -9.557 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.366 7.699 -11.854 1.00 0.00 H new ATOM 0 HB3 GLU A 90 13.283 6.560 -10.889 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.375 5.996 -13.290 1.00 0.00 H new ATOM 0 HG3 GLU A 90 12.648 4.705 -12.354 1.00 0.00 H new ATOM 61 N ARG A 91 8.710 6.823 -10.625 1.00 0.00 N ATOM 62 CA ARG A 91 7.435 7.429 -11.046 1.00 0.00 C ATOM 63 C ARG A 91 6.603 7.849 -9.825 1.00 0.00 C ATOM 64 O ARG A 91 6.553 7.129 -8.818 1.00 0.00 O ATOM 65 CB ARG A 91 6.623 6.437 -11.927 1.00 0.00 C ATOM 66 CG ARG A 91 7.373 5.959 -13.190 1.00 0.00 C ATOM 67 CD ARG A 91 6.569 4.966 -14.032 1.00 0.00 C ATOM 68 NE ARG A 91 7.368 4.451 -15.155 1.00 0.00 N ATOM 69 CZ ARG A 91 6.921 3.634 -16.113 1.00 0.00 C ATOM 70 NH1 ARG A 91 5.653 3.232 -16.130 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.747 3.234 -17.064 1.00 0.00 N ATOM 0 H ARG A 91 8.595 6.023 -10.002 1.00 0.00 H new ATOM 0 HA ARG A 91 7.662 8.318 -11.635 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.355 5.568 -11.325 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.691 6.915 -12.229 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.625 6.824 -13.803 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.313 5.494 -12.892 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.240 4.137 -13.406 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.671 5.452 -14.414 1.00 0.00 H new ATOM 0 HE ARG A 91 8.344 4.742 -15.206 1.00 0.00 H new ATOM 0 HH11 ARG A 91 5.008 3.548 -15.405 1.00 0.00 H new ATOM 0 HH12 ARG A 91 5.326 2.608 -16.868 1.00 0.00 H new ATOM 0 HH21 ARG A 91 8.717 3.549 -17.063 1.00 0.00 H new ATOM 0 HH22 ARG A 91 7.414 2.610 -17.799 1.00 0.00 H new ATOM 85 N CYS A 92 5.980 9.040 -9.923 1.00 0.00 N ATOM 86 CA CYS A 92 5.047 9.556 -8.915 1.00 0.00 C ATOM 87 C CYS A 92 3.755 8.710 -8.947 1.00 0.00 C ATOM 88 O CYS A 92 2.918 8.891 -9.842 1.00 0.00 O ATOM 89 CB CYS A 92 4.729 11.059 -9.182 1.00 0.00 C ATOM 90 SG CYS A 92 4.127 11.945 -7.707 1.00 0.00 S ATOM 0 H CYS A 92 6.115 9.672 -10.712 1.00 0.00 H new ATOM 0 HA CYS A 92 5.502 9.483 -7.927 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.628 11.553 -9.552 1.00 0.00 H new ATOM 0 HB3 CYS A 92 3.979 11.130 -9.970 1.00 0.00 H new ATOM 0 HG CYS A 92 3.232 12.819 -8.061 1.00 0.00 H new ATOM 95 N ALA A 93 3.612 7.796 -7.964 1.00 0.00 N ATOM 96 CA ALA A 93 2.507 6.806 -7.906 1.00 0.00 C ATOM 97 C ALA A 93 1.131 7.447 -7.603 1.00 0.00 C ATOM 98 O ALA A 93 0.098 6.770 -7.657 1.00 0.00 O ATOM 99 CB ALA A 93 2.846 5.726 -6.860 1.00 0.00 C ATOM 0 H ALA A 93 4.262 7.721 -7.182 1.00 0.00 H new ATOM 0 HA ALA A 93 2.418 6.356 -8.895 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.037 4.997 -6.814 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.771 5.224 -7.142 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.970 6.192 -5.883 1.00 0.00 H new ATOM 105 N VAL A 94 1.140 8.746 -7.267 1.00 0.00 N ATOM 106 CA VAL A 94 -0.081 9.519 -6.989 1.00 0.00 C ATOM 107 C VAL A 94 -0.835 9.858 -8.299 1.00 0.00 C ATOM 108 O VAL A 94 -2.067 9.807 -8.347 1.00 0.00 O ATOM 109 CB VAL A 94 0.267 10.832 -6.188 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.000 11.648 -5.832 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.088 10.499 -4.914 1.00 0.00 C ATOM 0 H VAL A 94 1.997 9.292 -7.180 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.739 8.905 -6.374 1.00 0.00 H new ATOM 0 HB VAL A 94 0.879 11.456 -6.839 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.713 12.544 -5.281 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.517 11.935 -6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.663 11.040 -5.217 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.317 11.420 -4.377 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.508 9.838 -4.270 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.017 10.005 -5.199 1.00 0.00 H new ATOM 121 N HIS A 95 -0.081 10.186 -9.368 1.00 0.00 N ATOM 122 CA HIS A 95 -0.676 10.617 -10.663 1.00 0.00 C ATOM 123 C HIS A 95 -0.535 9.494 -11.705 1.00 0.00 C ATOM 124 O HIS A 95 -1.426 9.277 -12.521 1.00 0.00 O ATOM 125 CB HIS A 95 0.010 11.911 -11.199 1.00 0.00 C ATOM 126 CG HIS A 95 0.475 12.878 -10.147 1.00 0.00 C ATOM 127 ND1 HIS A 95 -0.160 13.122 -8.959 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.625 13.562 -10.092 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.645 13.913 -8.232 1.00 0.00 C ATOM 130 NE2 HIS A 95 1.759 14.206 -8.886 1.00 0.00 N ATOM 0 H HIS A 95 0.939 10.163 -9.367 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.731 10.832 -10.492 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.867 11.622 -11.807 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.689 12.426 -11.858 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.351 13.602 -10.890 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.413 14.266 -7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 95 2.539 14.780 -8.567 1.00 0.00 H new ATOM 138 N GLY A 96 0.610 8.789 -11.651 1.00 0.00 N ATOM 139 CA GLY A 96 0.979 7.766 -12.646 1.00 0.00 C ATOM 140 C GLY A 96 1.886 8.325 -13.732 1.00 0.00 C ATOM 141 O GLY A 96 1.823 7.901 -14.888 1.00 0.00 O ATOM 0 H GLY A 96 1.306 8.913 -10.916 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.481 6.938 -12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.075 7.361 -13.102 1.00 0.00 H new ATOM 145 N GLU A 97 2.724 9.289 -13.340 1.00 0.00 N ATOM 146 CA GLU A 97 3.714 9.947 -14.216 1.00 0.00 C ATOM 147 C GLU A 97 5.122 9.692 -13.669 1.00 0.00 C ATOM 148 O GLU A 97 5.257 9.284 -12.525 1.00 0.00 O ATOM 149 CB GLU A 97 3.455 11.472 -14.242 1.00 0.00 C ATOM 150 CG GLU A 97 3.645 12.173 -12.876 1.00 0.00 C ATOM 151 CD GLU A 97 3.591 13.699 -12.975 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.584 14.381 -12.624 1.00 0.00 O ATOM 153 OE2 GLU A 97 2.539 14.217 -13.382 1.00 0.00 O ATOM 0 H GLU A 97 2.738 9.646 -12.385 1.00 0.00 H new ATOM 0 HA GLU A 97 3.626 9.543 -15.225 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.126 11.930 -14.969 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.438 11.650 -14.590 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.872 11.831 -12.188 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.604 11.876 -12.451 1.00 0.00 H new ATOM 160 N ARG A 98 6.152 9.984 -14.475 1.00 0.00 N ATOM 161 CA ARG A 98 7.561 9.946 -14.036 1.00 0.00 C ATOM 162 C ARG A 98 7.837 11.136 -13.086 1.00 0.00 C ATOM 163 O ARG A 98 7.258 12.221 -13.262 1.00 0.00 O ATOM 164 CB ARG A 98 8.513 9.992 -15.265 1.00 0.00 C ATOM 165 CG ARG A 98 10.020 9.928 -14.910 1.00 0.00 C ATOM 166 CD ARG A 98 10.923 9.928 -16.152 1.00 0.00 C ATOM 167 NE ARG A 98 10.762 11.154 -16.965 1.00 0.00 N ATOM 168 CZ ARG A 98 11.105 11.280 -18.261 1.00 0.00 C ATOM 169 NH1 ARG A 98 11.601 10.259 -18.947 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.914 12.437 -18.874 1.00 0.00 N ATOM 0 H ARG A 98 6.036 10.254 -15.452 1.00 0.00 H new ATOM 0 HA ARG A 98 7.746 9.015 -13.501 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.272 9.160 -15.927 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.322 10.909 -15.823 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.277 10.779 -14.279 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.213 9.028 -14.326 1.00 0.00 H new ATOM 0 HD2 ARG A 98 11.964 9.835 -15.842 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.694 9.056 -16.765 1.00 0.00 H new ATOM 0 HE ARG A 98 10.358 11.970 -16.506 1.00 0.00 H new ATOM 0 HH11 ARG A 98 11.730 9.354 -18.494 1.00 0.00 H new ATOM 0 HH12 ARG A 98 11.854 10.378 -19.928 1.00 0.00 H new ATOM 0 HH21 ARG A 98 10.510 13.223 -18.365 1.00 0.00 H new ATOM 0 HH22 ARG A 98 11.171 12.543 -19.856 1.00 0.00 H new ATOM 184 N LEU A 99 8.686 10.930 -12.066 1.00 0.00 N ATOM 185 CA LEU A 99 9.093 12.004 -11.144 1.00 0.00 C ATOM 186 C LEU A 99 10.543 12.424 -11.447 1.00 0.00 C ATOM 187 O LEU A 99 11.387 11.566 -11.703 1.00 0.00 O ATOM 188 CB LEU A 99 8.876 11.558 -9.646 1.00 0.00 C ATOM 189 CG LEU A 99 9.788 10.421 -9.032 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.180 10.939 -8.583 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.083 9.695 -7.858 1.00 0.00 C ATOM 0 H LEU A 99 9.106 10.024 -11.858 1.00 0.00 H new ATOM 0 HA LEU A 99 8.466 12.883 -11.294 1.00 0.00 H new ATOM 0 HB2 LEU A 99 8.993 12.444 -9.021 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.840 11.234 -9.549 1.00 0.00 H new ATOM 0 HG LEU A 99 9.952 9.706 -9.838 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.760 10.113 -8.170 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.706 11.359 -9.440 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.054 11.709 -7.822 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.740 8.921 -7.462 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.853 10.414 -7.071 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.159 9.239 -8.214 1.00 0.00 H new ATOM 203 N HIS A 100 10.803 13.750 -11.456 1.00 0.00 N ATOM 204 CA HIS A 100 12.171 14.315 -11.462 1.00 0.00 C ATOM 205 C HIS A 100 12.178 15.606 -10.624 1.00 0.00 C ATOM 206 O HIS A 100 11.788 16.673 -11.109 1.00 0.00 O ATOM 207 CB HIS A 100 12.679 14.610 -12.915 1.00 0.00 C ATOM 208 CG HIS A 100 13.202 13.416 -13.693 1.00 0.00 C ATOM 209 ND1 HIS A 100 13.086 13.288 -15.060 1.00 0.00 N ATOM 210 CD2 HIS A 100 13.870 12.302 -13.275 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.681 12.146 -15.417 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.168 11.510 -14.373 1.00 0.00 N ATOM 0 H HIS A 100 10.070 14.459 -11.459 1.00 0.00 H new ATOM 0 HA HIS A 100 12.850 13.579 -11.030 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.861 15.057 -13.481 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.472 15.356 -12.857 1.00 0.00 H new ATOM 0 HD2 HIS A 100 14.126 12.074 -12.251 1.00 0.00 H new ATOM 0 HE1 HIS A 100 13.753 11.790 -16.434 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.663 10.618 -14.372 1.00 0.00 H new ATOM 220 N LEU A 101 12.561 15.453 -9.351 1.00 0.00 N ATOM 221 CA LEU A 101 12.837 16.556 -8.406 1.00 0.00 C ATOM 222 C LEU A 101 13.472 15.913 -7.164 1.00 0.00 C ATOM 223 O LEU A 101 13.137 14.781 -6.823 1.00 0.00 O ATOM 224 CB LEU A 101 11.525 17.358 -8.063 1.00 0.00 C ATOM 225 CG LEU A 101 11.650 18.763 -7.356 1.00 0.00 C ATOM 226 CD1 LEU A 101 11.961 18.661 -5.840 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.671 19.670 -8.090 1.00 0.00 C ATOM 0 H LEU A 101 12.693 14.533 -8.932 1.00 0.00 H new ATOM 0 HA LEU A 101 13.516 17.290 -8.840 1.00 0.00 H new ATOM 0 HB2 LEU A 101 10.977 17.506 -8.993 1.00 0.00 H new ATOM 0 HB3 LEU A 101 10.908 16.723 -7.427 1.00 0.00 H new ATOM 0 HG LEU A 101 10.668 19.231 -7.426 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.034 19.662 -5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.162 18.112 -5.341 1.00 0.00 H new ATOM 0 HD13 LEU A 101 12.906 18.137 -5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.736 20.631 -7.580 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.650 19.191 -8.088 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.346 19.826 -9.119 1.00 0.00 H new ATOM 239 N PHE A 102 14.391 16.621 -6.500 1.00 0.00 N ATOM 240 CA PHE A 102 15.006 16.155 -5.249 1.00 0.00 C ATOM 241 C PHE A 102 15.156 17.341 -4.285 1.00 0.00 C ATOM 242 O PHE A 102 15.913 18.276 -4.560 1.00 0.00 O ATOM 243 CB PHE A 102 16.379 15.475 -5.502 1.00 0.00 C ATOM 244 CG PHE A 102 16.923 14.704 -4.290 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.727 15.326 -3.334 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.614 13.353 -4.111 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.203 14.627 -2.245 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.095 12.654 -3.019 1.00 0.00 C ATOM 249 CZ PHE A 102 17.890 13.291 -2.087 1.00 0.00 C ATOM 0 H PHE A 102 14.730 17.531 -6.812 1.00 0.00 H new ATOM 0 HA PHE A 102 14.355 15.403 -4.803 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.284 14.789 -6.344 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.103 16.237 -5.791 1.00 0.00 H new ATOM 0 HD1 PHE A 102 17.980 16.370 -3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 102 15.991 12.848 -4.835 1.00 0.00 H new ATOM 0 HE1 PHE A 102 18.822 15.125 -1.514 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.849 11.610 -2.895 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.267 12.745 -1.235 1.00 0.00 H new ATOM 259 N CYS A 103 14.401 17.297 -3.184 1.00 0.00 N ATOM 260 CA CYS A 103 14.512 18.254 -2.089 1.00 0.00 C ATOM 261 C CYS A 103 15.873 18.097 -1.379 1.00 0.00 C ATOM 262 O CYS A 103 16.162 17.043 -0.818 1.00 0.00 O ATOM 263 CB CYS A 103 13.347 18.009 -1.119 1.00 0.00 C ATOM 264 SG CYS A 103 11.725 18.167 -1.895 1.00 0.00 S ATOM 0 H CYS A 103 13.687 16.585 -3.030 1.00 0.00 H new ATOM 0 HA CYS A 103 14.459 19.275 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 103 13.442 17.010 -0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.417 18.716 -0.292 1.00 0.00 H new ATOM 0 HG CYS A 103 10.798 17.943 -1.012 1.00 0.00 H new ATOM 270 N GLU A 104 16.715 19.138 -1.453 1.00 0.00 N ATOM 271 CA GLU A 104 18.026 19.167 -0.762 1.00 0.00 C ATOM 272 C GLU A 104 17.858 19.260 0.764 1.00 0.00 C ATOM 273 O GLU A 104 18.705 18.780 1.522 1.00 0.00 O ATOM 274 CB GLU A 104 18.870 20.353 -1.285 1.00 0.00 C ATOM 275 CG GLU A 104 19.234 20.261 -2.775 1.00 0.00 C ATOM 276 CD GLU A 104 20.201 19.099 -3.099 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.428 19.333 -3.149 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.741 17.954 -3.304 1.00 0.00 O ATOM 0 H GLU A 104 16.514 19.982 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 104 18.544 18.233 -0.979 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.320 21.278 -1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.789 20.415 -0.702 1.00 0.00 H new ATOM 0 HG2 GLU A 104 18.321 20.138 -3.358 1.00 0.00 H new ATOM 0 HG3 GLU A 104 19.688 21.201 -3.089 1.00 0.00 H new ATOM 285 N LYS A 105 16.761 19.895 1.198 1.00 0.00 N ATOM 286 CA LYS A 105 16.433 20.052 2.626 1.00 0.00 C ATOM 287 C LYS A 105 15.704 18.806 3.178 1.00 0.00 C ATOM 288 O LYS A 105 16.089 18.263 4.214 1.00 0.00 O ATOM 289 CB LYS A 105 15.589 21.343 2.840 1.00 0.00 C ATOM 290 CG LYS A 105 14.251 21.409 2.056 1.00 0.00 C ATOM 291 CD LYS A 105 13.552 22.785 2.166 1.00 0.00 C ATOM 292 CE LYS A 105 13.188 23.169 3.612 1.00 0.00 C ATOM 293 NZ LYS A 105 12.639 24.549 3.696 1.00 0.00 N ATOM 0 H LYS A 105 16.075 20.315 0.571 1.00 0.00 H new ATOM 0 HA LYS A 105 17.364 20.150 3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.371 21.441 3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.197 22.203 2.559 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.441 21.187 1.006 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.579 20.636 2.429 1.00 0.00 H new ATOM 0 HD2 LYS A 105 14.205 23.551 1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.645 22.774 1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 105 12.456 22.462 4.002 1.00 0.00 H new ATOM 0 HE3 LYS A 105 14.074 23.091 4.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 12.406 24.770 4.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 13.347 25.226 3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 11.779 24.617 3.114 1.00 0.00 H new ATOM 307 N ASP A 106 14.673 18.338 2.452 1.00 0.00 N ATOM 308 CA ASP A 106 13.741 17.290 2.943 1.00 0.00 C ATOM 309 C ASP A 106 14.248 15.878 2.573 1.00 0.00 C ATOM 310 O ASP A 106 13.802 14.883 3.148 1.00 0.00 O ATOM 311 CB ASP A 106 12.315 17.566 2.372 1.00 0.00 C ATOM 312 CG ASP A 106 11.195 16.735 3.025 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.497 15.973 2.327 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.005 16.852 4.254 1.00 0.00 O ATOM 0 H ASP A 106 14.457 18.670 1.512 1.00 0.00 H new ATOM 0 HA ASP A 106 13.693 17.327 4.031 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.086 18.624 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.321 17.366 1.301 1.00 0.00 H new ATOM 319 N GLY A 107 15.190 15.820 1.612 1.00 0.00 N ATOM 320 CA GLY A 107 15.861 14.579 1.207 1.00 0.00 C ATOM 321 C GLY A 107 14.951 13.562 0.530 1.00 0.00 C ATOM 322 O GLY A 107 15.128 12.350 0.704 1.00 0.00 O ATOM 0 H GLY A 107 15.506 16.640 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.677 14.827 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.308 14.118 2.088 1.00 0.00 H new ATOM 326 N LYS A 108 13.978 14.059 -0.251 1.00 0.00 N ATOM 327 CA LYS A 108 12.945 13.226 -0.902 1.00 0.00 C ATOM 328 C LYS A 108 12.854 13.555 -2.396 1.00 0.00 C ATOM 329 O LYS A 108 13.093 14.692 -2.811 1.00 0.00 O ATOM 330 CB LYS A 108 11.572 13.456 -0.213 1.00 0.00 C ATOM 331 CG LYS A 108 11.507 12.984 1.264 1.00 0.00 C ATOM 332 CD LYS A 108 11.591 11.440 1.420 1.00 0.00 C ATOM 333 CE LYS A 108 10.335 10.721 0.884 1.00 0.00 C ATOM 334 NZ LYS A 108 9.109 11.114 1.621 1.00 0.00 N ATOM 0 H LYS A 108 13.883 15.055 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 108 13.222 12.177 -0.799 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.333 14.519 -0.253 1.00 0.00 H new ATOM 0 HB3 LYS A 108 10.802 12.935 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.323 13.444 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.578 13.337 1.711 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.470 11.072 0.890 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.726 11.192 2.473 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.210 10.951 -0.174 1.00 0.00 H new ATOM 0 HE3 LYS A 108 10.474 9.643 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 8.328 10.479 1.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 9.282 11.047 2.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 8.856 12.093 1.376 1.00 0.00 H new ATOM 348 N ALA A 109 12.489 12.538 -3.189 1.00 0.00 N ATOM 349 CA ALA A 109 12.367 12.647 -4.648 1.00 0.00 C ATOM 350 C ALA A 109 10.907 12.942 -5.046 1.00 0.00 C ATOM 351 O ALA A 109 10.037 12.054 -5.002 1.00 0.00 O ATOM 352 CB ALA A 109 12.897 11.369 -5.330 1.00 0.00 C ATOM 0 H ALA A 109 12.268 11.608 -2.832 1.00 0.00 H new ATOM 0 HA ALA A 109 12.977 13.482 -4.992 1.00 0.00 H new ATOM 0 HB1 ALA A 109 12.799 11.466 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 109 13.946 11.227 -5.072 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.320 10.509 -4.990 1.00 0.00 H new ATOM 358 N LEU A 110 10.638 14.215 -5.393 1.00 0.00 N ATOM 359 CA LEU A 110 9.308 14.661 -5.855 1.00 0.00 C ATOM 360 C LEU A 110 9.234 14.635 -7.398 1.00 0.00 C ATOM 361 O LEU A 110 10.192 14.254 -8.081 1.00 0.00 O ATOM 362 CB LEU A 110 8.994 16.092 -5.330 1.00 0.00 C ATOM 363 CG LEU A 110 9.050 16.304 -3.779 1.00 0.00 C ATOM 364 CD1 LEU A 110 8.655 17.758 -3.400 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.173 15.264 -3.027 1.00 0.00 C ATOM 0 H LEU A 110 11.333 14.961 -5.362 1.00 0.00 H new ATOM 0 HA LEU A 110 8.563 13.973 -5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 110 9.696 16.785 -5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 110 7.998 16.369 -5.675 1.00 0.00 H new ATOM 0 HG LEU A 110 10.081 16.145 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 110 8.702 17.878 -2.318 1.00 0.00 H new ATOM 0 HD12 LEU A 110 9.345 18.457 -3.873 1.00 0.00 H new ATOM 0 HD13 LEU A 110 7.641 17.961 -3.743 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.237 15.442 -1.954 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.136 15.361 -3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.530 14.258 -3.249 1.00 0.00 H new ATOM 377 N CYS A 111 8.071 15.036 -7.941 1.00 0.00 N ATOM 378 CA CYS A 111 7.883 15.259 -9.389 1.00 0.00 C ATOM 379 C CYS A 111 7.690 16.762 -9.632 1.00 0.00 C ATOM 380 O CYS A 111 7.576 17.530 -8.671 1.00 0.00 O ATOM 381 CB CYS A 111 6.659 14.474 -9.915 1.00 0.00 C ATOM 382 SG CYS A 111 5.056 15.254 -9.554 1.00 0.00 S ATOM 0 H CYS A 111 7.232 15.215 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 111 8.762 14.902 -9.925 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.756 14.353 -10.994 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.669 13.474 -9.480 1.00 0.00 H new ATOM 0 HG CYS A 111 4.837 15.223 -8.273 1.00 0.00 H new ATOM 387 N TRP A 112 7.631 17.173 -10.920 1.00 0.00 N ATOM 388 CA TRP A 112 7.399 18.580 -11.310 1.00 0.00 C ATOM 389 C TRP A 112 6.052 19.109 -10.754 1.00 0.00 C ATOM 390 O TRP A 112 5.983 20.232 -10.249 1.00 0.00 O ATOM 391 CB TRP A 112 7.458 18.710 -12.855 1.00 0.00 C ATOM 392 CG TRP A 112 7.114 20.089 -13.388 1.00 0.00 C ATOM 393 CD1 TRP A 112 7.749 21.271 -13.098 1.00 0.00 C ATOM 394 CD2 TRP A 112 6.059 20.423 -14.308 1.00 0.00 C ATOM 395 NE1 TRP A 112 7.139 22.307 -13.759 1.00 0.00 N ATOM 396 CE2 TRP A 112 6.107 21.815 -14.511 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.072 19.684 -14.963 1.00 0.00 C ATOM 398 CZ2 TRP A 112 5.218 22.479 -15.355 1.00 0.00 C ATOM 399 CZ3 TRP A 112 4.188 20.342 -15.804 1.00 0.00 C ATOM 400 CH2 TRP A 112 4.262 21.731 -15.988 1.00 0.00 C ATOM 0 H TRP A 112 7.742 16.541 -11.713 1.00 0.00 H new ATOM 0 HA TRP A 112 8.186 19.195 -10.874 1.00 0.00 H new ATOM 0 HB2 TRP A 112 8.461 18.445 -13.190 1.00 0.00 H new ATOM 0 HB3 TRP A 112 6.773 17.984 -13.294 1.00 0.00 H new ATOM 0 HD1 TRP A 112 8.604 21.371 -12.445 1.00 0.00 H new ATOM 0 HE1 TRP A 112 7.411 23.288 -13.699 1.00 0.00 H new ATOM 0 HE3 TRP A 112 4.998 18.616 -14.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 5.281 23.547 -15.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 3.430 19.776 -16.326 1.00 0.00 H new ATOM 0 HH2 TRP A 112 3.553 22.218 -16.640 1.00 0.00 H new ATOM 411 N VAL A 113 5.011 18.264 -10.837 1.00 0.00 N ATOM 412 CA VAL A 113 3.651 18.590 -10.350 1.00 0.00 C ATOM 413 C VAL A 113 3.628 18.808 -8.809 1.00 0.00 C ATOM 414 O VAL A 113 3.005 19.758 -8.319 1.00 0.00 O ATOM 415 CB VAL A 113 2.632 17.466 -10.789 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.204 17.706 -10.240 1.00 0.00 C ATOM 417 CG2 VAL A 113 2.613 17.346 -12.332 1.00 0.00 C ATOM 0 H VAL A 113 5.084 17.332 -11.244 1.00 0.00 H new ATOM 0 HA VAL A 113 3.344 19.531 -10.806 1.00 0.00 H new ATOM 0 HB VAL A 113 2.976 16.527 -10.355 1.00 0.00 H new ATOM 0 HG11 VAL A 113 0.546 16.903 -10.573 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.231 17.724 -9.150 1.00 0.00 H new ATOM 0 HG13 VAL A 113 0.828 18.660 -10.609 1.00 0.00 H new ATOM 0 HG21 VAL A 113 1.908 16.569 -12.628 1.00 0.00 H new ATOM 0 HG22 VAL A 113 2.308 18.298 -12.767 1.00 0.00 H new ATOM 0 HG23 VAL A 113 3.610 17.087 -12.689 1.00 0.00 H new ATOM 427 N CYS A 114 4.358 17.953 -8.063 1.00 0.00 N ATOM 428 CA CYS A 114 4.468 18.073 -6.584 1.00 0.00 C ATOM 429 C CYS A 114 5.468 19.180 -6.188 1.00 0.00 C ATOM 430 O CYS A 114 5.498 19.594 -5.038 1.00 0.00 O ATOM 431 CB CYS A 114 4.864 16.725 -5.925 1.00 0.00 C ATOM 432 SG CYS A 114 3.592 15.424 -6.040 1.00 0.00 S ATOM 0 H CYS A 114 4.882 17.171 -8.455 1.00 0.00 H new ATOM 0 HA CYS A 114 3.481 18.349 -6.212 1.00 0.00 H new ATOM 0 HB2 CYS A 114 5.780 16.362 -6.392 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.091 16.902 -4.874 1.00 0.00 H new ATOM 0 HG CYS A 114 4.091 14.381 -6.635 1.00 0.00 H new ATOM 437 N ALA A 115 6.282 19.649 -7.153 1.00 0.00 N ATOM 438 CA ALA A 115 7.247 20.743 -6.936 1.00 0.00 C ATOM 439 C ALA A 115 6.540 22.106 -7.009 1.00 0.00 C ATOM 440 O ALA A 115 6.672 22.929 -6.099 1.00 0.00 O ATOM 441 CB ALA A 115 8.383 20.658 -7.971 1.00 0.00 C ATOM 0 H ALA A 115 6.289 19.280 -8.104 1.00 0.00 H new ATOM 0 HA ALA A 115 7.679 20.640 -5.941 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.090 21.470 -7.802 1.00 0.00 H new ATOM 0 HB2 ALA A 115 8.897 19.702 -7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 115 7.967 20.742 -8.975 1.00 0.00 H new ATOM 447 N GLN A 116 5.747 22.290 -8.080 1.00 0.00 N ATOM 448 CA GLN A 116 5.094 23.578 -8.417 1.00 0.00 C ATOM 449 C GLN A 116 3.883 23.869 -7.504 1.00 0.00 C ATOM 450 O GLN A 116 3.417 25.009 -7.439 1.00 0.00 O ATOM 451 CB GLN A 116 4.644 23.571 -9.906 1.00 0.00 C ATOM 452 CG GLN A 116 3.531 22.555 -10.222 1.00 0.00 C ATOM 453 CD GLN A 116 3.078 22.570 -11.677 1.00 0.00 C ATOM 454 OE1 GLN A 116 3.588 21.827 -12.510 1.00 0.00 O ATOM 455 NE2 GLN A 116 2.122 23.429 -11.996 1.00 0.00 N ATOM 0 H GLN A 116 5.537 21.545 -8.745 1.00 0.00 H new ATOM 0 HA GLN A 116 5.826 24.370 -8.257 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.297 24.569 -10.174 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.508 23.354 -10.534 1.00 0.00 H new ATOM 0 HG2 GLN A 116 3.884 21.555 -9.972 1.00 0.00 H new ATOM 0 HG3 GLN A 116 2.673 22.760 -9.582 1.00 0.00 H new ATOM 0 HE21 GLN A 116 1.719 24.033 -11.279 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.789 23.487 -12.958 1.00 0.00 H new ATOM 464 N SER A 117 3.378 22.828 -6.814 1.00 0.00 N ATOM 465 CA SER A 117 2.227 22.944 -5.887 1.00 0.00 C ATOM 466 C SER A 117 2.608 23.704 -4.587 1.00 0.00 C ATOM 467 O SER A 117 3.698 24.293 -4.505 1.00 0.00 O ATOM 468 CB SER A 117 1.691 21.532 -5.572 1.00 0.00 C ATOM 469 OG SER A 117 2.694 20.692 -5.014 1.00 0.00 O ATOM 0 H SER A 117 3.754 21.882 -6.881 1.00 0.00 H new ATOM 0 HA SER A 117 1.444 23.529 -6.370 1.00 0.00 H new ATOM 0 HB2 SER A 117 0.855 21.609 -4.877 1.00 0.00 H new ATOM 0 HB3 SER A 117 1.306 21.079 -6.485 1.00 0.00 H new ATOM 0 HG SER A 117 2.314 19.808 -4.828 1.00 0.00 H new ATOM 591 N ALA A 124 15.751 25.109 -1.507 1.00 0.00 N ATOM 592 CA ALA A 124 16.575 23.900 -1.330 1.00 0.00 C ATOM 593 C ALA A 124 15.961 22.671 -2.042 1.00 0.00 C ATOM 594 O ALA A 124 15.484 21.718 -1.397 1.00 0.00 O ATOM 595 CB ALA A 124 16.874 23.635 0.163 1.00 0.00 C ATOM 0 HA ALA A 124 17.534 24.083 -1.815 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.483 22.736 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.412 24.485 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 124 15.937 23.497 0.703 1.00 0.00 H new ATOM 601 N MET A 125 15.977 22.720 -3.384 1.00 0.00 N ATOM 602 CA MET A 125 15.379 21.691 -4.248 1.00 0.00 C ATOM 603 C MET A 125 16.039 21.748 -5.645 1.00 0.00 C ATOM 604 O MET A 125 15.976 22.768 -6.340 1.00 0.00 O ATOM 605 CB MET A 125 13.828 21.882 -4.319 1.00 0.00 C ATOM 606 CG MET A 125 13.363 23.293 -4.728 1.00 0.00 C ATOM 607 SD MET A 125 11.572 23.521 -4.631 1.00 0.00 S ATOM 608 CE MET A 125 10.966 22.379 -5.859 1.00 0.00 C ATOM 0 H MET A 125 16.410 23.483 -3.904 1.00 0.00 H new ATOM 0 HA MET A 125 15.561 20.701 -3.831 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.421 21.162 -5.029 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.403 21.644 -3.344 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.850 24.027 -4.086 1.00 0.00 H new ATOM 0 HG3 MET A 125 13.692 23.494 -5.748 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.084 22.799 -6.342 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.740 22.203 -6.606 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.703 21.436 -5.380 1.00 0.00 H new ATOM 618 N VAL A 126 16.737 20.660 -6.017 1.00 0.00 N ATOM 619 CA VAL A 126 17.406 20.518 -7.333 1.00 0.00 C ATOM 620 C VAL A 126 16.585 19.585 -8.255 1.00 0.00 C ATOM 621 O VAL A 126 15.891 18.699 -7.761 1.00 0.00 O ATOM 622 CB VAL A 126 18.875 19.958 -7.172 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.761 20.946 -6.370 1.00 0.00 C ATOM 624 CG2 VAL A 126 18.881 18.539 -6.535 1.00 0.00 C ATOM 0 H VAL A 126 16.856 19.847 -5.413 1.00 0.00 H new ATOM 0 HA VAL A 126 17.466 21.508 -7.785 1.00 0.00 H new ATOM 0 HB VAL A 126 19.304 19.862 -8.170 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.767 20.537 -6.273 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.807 21.901 -6.893 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.333 21.096 -5.379 1.00 0.00 H new ATOM 0 HG21 VAL A 126 19.908 18.187 -6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.419 18.581 -5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.320 17.853 -7.169 1.00 0.00 H new ATOM 634 N PRO A 127 16.628 19.779 -9.611 1.00 0.00 N ATOM 635 CA PRO A 127 15.958 18.860 -10.561 1.00 0.00 C ATOM 636 C PRO A 127 16.806 17.586 -10.822 1.00 0.00 C ATOM 637 O PRO A 127 18.037 17.665 -10.935 1.00 0.00 O ATOM 638 CB PRO A 127 15.818 19.736 -11.828 1.00 0.00 C ATOM 639 CG PRO A 127 17.011 20.652 -11.798 1.00 0.00 C ATOM 640 CD PRO A 127 17.317 20.901 -10.328 1.00 0.00 C ATOM 0 HA PRO A 127 15.005 18.476 -10.198 1.00 0.00 H new ATOM 0 HB2 PRO A 127 15.811 19.126 -12.731 1.00 0.00 H new ATOM 0 HB3 PRO A 127 14.886 20.301 -11.817 1.00 0.00 H new ATOM 0 HG2 PRO A 127 17.864 20.197 -12.302 1.00 0.00 H new ATOM 0 HG3 PRO A 127 16.797 21.587 -12.315 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.390 20.894 -10.138 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.942 21.871 -10.002 1.00 0.00 H new ATOM 648 N LEU A 128 16.142 16.416 -10.900 1.00 0.00 N ATOM 649 CA LEU A 128 16.818 15.130 -11.175 1.00 0.00 C ATOM 650 C LEU A 128 17.180 15.032 -12.666 1.00 0.00 C ATOM 651 O LEU A 128 16.307 14.852 -13.522 1.00 0.00 O ATOM 652 CB LEU A 128 15.944 13.922 -10.730 1.00 0.00 C ATOM 653 CG LEU A 128 15.785 13.736 -9.192 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.858 12.540 -8.858 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.170 13.590 -8.510 1.00 0.00 C ATOM 0 H LEU A 128 15.133 16.334 -10.776 1.00 0.00 H new ATOM 0 HA LEU A 128 17.738 15.095 -10.591 1.00 0.00 H new ATOM 0 HB2 LEU A 128 14.952 14.033 -11.169 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.376 13.012 -11.145 1.00 0.00 H new ATOM 0 HG LEU A 128 15.309 14.632 -8.793 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.769 12.439 -7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.872 12.713 -9.288 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.280 11.625 -9.274 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.035 13.461 -7.436 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.686 12.721 -8.918 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.763 14.485 -8.696 1.00 0.00 H new