USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 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 103 CYS SG : rot 65:sc= -0.488 USER MOD Set 1.2: A 105 LYS NZ :NH3+ 155:sc= 1.23 (180deg=-0.0131) USER MOD Set 1.3: A 125 MET CE :methyl 151:sc= -0.086 (180deg=-1.52!) USER MOD Set 2.1: A 92 CYS SG : rot -136:sc= 0.486 USER MOD Set 2.2: A 95 HIS : no HE2:sc= -1.19 X(o=-0.6,f=-0.47) USER MOD Set 2.3: A 111 CYS SG : rot -67:sc= -0.0855 USER MOD Set 2.4: A 114 CYS SG : rot 130:sc= 0.195 USER MOD Single : A 100 HIS : no HE2:sc= 0.116 K(o=0.12,f=-1.1) USER MOD Single : A 108 LYS NZ :NH3+ 144:sc= 1.02 (180deg=0.191) USER MOD Single : A 116 GLN : amide:sc=-0.00226 X(o=-0.0023,f=-0.098) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.597 5.251 -10.115 1.00 0.00 N ATOM 47 CA GLU A 90 10.940 6.607 -10.583 1.00 0.00 C ATOM 48 C GLU A 90 9.672 7.335 -11.062 1.00 0.00 C ATOM 49 O GLU A 90 9.734 8.236 -11.908 1.00 0.00 O ATOM 50 CB GLU A 90 11.975 6.497 -11.736 1.00 0.00 C ATOM 51 CG GLU A 90 11.520 5.600 -12.919 1.00 0.00 C ATOM 52 CD GLU A 90 12.467 5.628 -14.124 1.00 0.00 C ATOM 53 OE1 GLU A 90 13.694 5.518 -13.939 1.00 0.00 O ATOM 54 OE2 GLU A 90 11.985 5.727 -15.273 1.00 0.00 O ATOM 0 HA GLU A 90 11.374 7.182 -9.765 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.188 7.497 -12.114 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.908 6.103 -11.334 1.00 0.00 H new ATOM 0 HG2 GLU A 90 11.427 4.573 -12.567 1.00 0.00 H new ATOM 0 HG3 GLU A 90 10.529 5.918 -13.242 1.00 0.00 H new ATOM 61 N ARG A 91 8.520 6.951 -10.480 1.00 0.00 N ATOM 62 CA ARG A 91 7.205 7.481 -10.844 1.00 0.00 C ATOM 63 C ARG A 91 6.471 7.965 -9.588 1.00 0.00 C ATOM 64 O ARG A 91 6.363 7.227 -8.600 1.00 0.00 O ATOM 65 CB ARG A 91 6.359 6.408 -11.584 1.00 0.00 C ATOM 66 CG ARG A 91 6.988 5.889 -12.895 1.00 0.00 C ATOM 67 CD ARG A 91 6.119 4.826 -13.581 1.00 0.00 C ATOM 68 NE ARG A 91 6.749 4.299 -14.803 1.00 0.00 N ATOM 69 CZ ARG A 91 6.166 3.446 -15.658 1.00 0.00 C ATOM 70 NH1 ARG A 91 4.926 3.023 -15.456 1.00 0.00 N ATOM 71 NH2 ARG A 91 6.820 3.036 -16.734 1.00 0.00 N ATOM 0 H ARG A 91 8.483 6.255 -9.735 1.00 0.00 H new ATOM 0 HA ARG A 91 7.348 8.324 -11.521 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.199 5.564 -10.913 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.378 6.828 -11.808 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.140 6.725 -13.577 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.971 5.468 -12.682 1.00 0.00 H new ATOM 0 HD2 ARG A 91 5.934 4.006 -12.887 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.149 5.257 -13.831 1.00 0.00 H new ATOM 0 HE ARG A 91 7.699 4.605 -15.015 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.403 3.346 -14.642 1.00 0.00 H new ATOM 0 HH12 ARG A 91 4.495 2.374 -16.114 1.00 0.00 H new ATOM 0 HH21 ARG A 91 7.767 3.369 -16.913 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.376 2.387 -17.384 1.00 0.00 H new ATOM 85 N CYS A 92 5.992 9.219 -9.640 1.00 0.00 N ATOM 86 CA CYS A 92 5.207 9.840 -8.568 1.00 0.00 C ATOM 87 C CYS A 92 3.835 9.144 -8.498 1.00 0.00 C ATOM 88 O CYS A 92 2.979 9.399 -9.343 1.00 0.00 O ATOM 89 CB CYS A 92 5.045 11.354 -8.860 1.00 0.00 C ATOM 90 SG CYS A 92 4.740 12.385 -7.385 1.00 0.00 S ATOM 0 H CYS A 92 6.143 9.835 -10.439 1.00 0.00 H new ATOM 0 HA CYS A 92 5.712 9.729 -7.609 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.946 11.713 -9.358 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.219 11.489 -9.559 1.00 0.00 H new ATOM 0 HG CYS A 92 3.791 13.236 -7.639 1.00 0.00 H new ATOM 95 N ALA A 93 3.656 8.262 -7.496 1.00 0.00 N ATOM 96 CA ALA A 93 2.505 7.327 -7.402 1.00 0.00 C ATOM 97 C ALA A 93 1.126 8.030 -7.399 1.00 0.00 C ATOM 98 O ALA A 93 0.118 7.414 -7.764 1.00 0.00 O ATOM 99 CB ALA A 93 2.663 6.441 -6.153 1.00 0.00 C ATOM 0 H ALA A 93 4.310 8.173 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 93 2.521 6.716 -8.304 1.00 0.00 H new ATOM 0 HB1 ALA A 93 1.819 5.755 -6.084 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.589 5.870 -6.226 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.694 7.069 -5.263 1.00 0.00 H new ATOM 105 N VAL A 94 1.103 9.313 -6.995 1.00 0.00 N ATOM 106 CA VAL A 94 -0.128 10.132 -6.945 1.00 0.00 C ATOM 107 C VAL A 94 -0.785 10.256 -8.340 1.00 0.00 C ATOM 108 O VAL A 94 -1.997 10.100 -8.489 1.00 0.00 O ATOM 109 CB VAL A 94 0.166 11.579 -6.393 1.00 0.00 C ATOM 110 CG1 VAL A 94 -1.135 12.407 -6.260 1.00 0.00 C ATOM 111 CG2 VAL A 94 0.942 11.523 -5.053 1.00 0.00 C ATOM 0 H VAL A 94 1.938 9.815 -6.693 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.813 9.619 -6.270 1.00 0.00 H new ATOM 0 HB VAL A 94 0.802 12.086 -7.119 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.897 13.399 -5.877 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.609 12.499 -7.237 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.816 11.906 -5.572 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.129 12.537 -4.698 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.351 10.983 -4.313 1.00 0.00 H new ATOM 0 HG23 VAL A 94 1.892 11.010 -5.204 1.00 0.00 H new ATOM 121 N HIS A 95 0.053 10.523 -9.351 1.00 0.00 N ATOM 122 CA HIS A 95 -0.397 10.831 -10.728 1.00 0.00 C ATOM 123 C HIS A 95 -0.145 9.602 -11.621 1.00 0.00 C ATOM 124 O HIS A 95 -0.953 9.257 -12.485 1.00 0.00 O ATOM 125 CB HIS A 95 0.387 12.057 -11.325 1.00 0.00 C ATOM 126 CG HIS A 95 0.896 13.063 -10.328 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.526 14.386 -10.273 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.864 12.920 -9.403 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.284 14.980 -9.335 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.117 14.121 -8.785 1.00 0.00 N ATOM 0 H HIS A 95 1.067 10.533 -9.243 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.458 11.080 -10.695 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.236 11.678 -11.894 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.266 12.572 -12.030 1.00 0.00 H new ATOM 0 HD1 HIS A 95 -0.193 14.835 -10.841 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.370 11.993 -9.179 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.218 16.024 -9.068 1.00 0.00 H new ATOM 138 N GLY A 96 1.007 8.949 -11.366 1.00 0.00 N ATOM 139 CA GLY A 96 1.541 7.881 -12.216 1.00 0.00 C ATOM 140 C GLY A 96 2.646 8.398 -13.140 1.00 0.00 C ATOM 141 O GLY A 96 3.300 7.608 -13.834 1.00 0.00 O ATOM 0 H GLY A 96 1.593 9.154 -10.557 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.934 7.079 -11.591 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.736 7.454 -12.814 1.00 0.00 H new ATOM 145 N GLU A 97 2.857 9.741 -13.132 1.00 0.00 N ATOM 146 CA GLU A 97 3.885 10.423 -13.956 1.00 0.00 C ATOM 147 C GLU A 97 5.292 10.035 -13.477 1.00 0.00 C ATOM 148 O GLU A 97 5.446 9.525 -12.371 1.00 0.00 O ATOM 149 CB GLU A 97 3.740 11.973 -13.848 1.00 0.00 C ATOM 150 CG GLU A 97 4.078 12.545 -12.447 1.00 0.00 C ATOM 151 CD GLU A 97 4.146 14.080 -12.404 1.00 0.00 C ATOM 152 OE1 GLU A 97 5.233 14.647 -12.645 1.00 0.00 O ATOM 153 OE2 GLU A 97 3.120 14.718 -12.119 1.00 0.00 O ATOM 0 H GLU A 97 2.316 10.381 -12.551 1.00 0.00 H new ATOM 0 HA GLU A 97 3.741 10.112 -14.991 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.392 12.440 -14.586 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.718 12.250 -14.105 1.00 0.00 H new ATOM 0 HG2 GLU A 97 3.327 12.204 -11.735 1.00 0.00 H new ATOM 0 HG3 GLU A 97 5.035 12.139 -12.120 1.00 0.00 H new ATOM 160 N ARG A 98 6.310 10.315 -14.298 1.00 0.00 N ATOM 161 CA ARG A 98 7.713 10.187 -13.878 1.00 0.00 C ATOM 162 C ARG A 98 8.065 11.325 -12.913 1.00 0.00 C ATOM 163 O ARG A 98 7.733 12.493 -13.159 1.00 0.00 O ATOM 164 CB ARG A 98 8.684 10.159 -15.094 1.00 0.00 C ATOM 165 CG ARG A 98 8.832 8.774 -15.751 1.00 0.00 C ATOM 166 CD ARG A 98 7.518 8.227 -16.347 1.00 0.00 C ATOM 167 NE ARG A 98 6.928 9.134 -17.350 1.00 0.00 N ATOM 168 CZ ARG A 98 5.762 8.927 -17.986 1.00 0.00 C ATOM 169 NH1 ARG A 98 5.026 7.845 -17.744 1.00 0.00 N ATOM 170 NH2 ARG A 98 5.331 9.813 -18.860 1.00 0.00 N ATOM 0 H ARG A 98 6.190 10.633 -15.260 1.00 0.00 H new ATOM 0 HA ARG A 98 7.832 9.233 -13.364 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.331 10.868 -15.843 1.00 0.00 H new ATOM 0 HB3 ARG A 98 9.666 10.501 -14.768 1.00 0.00 H new ATOM 0 HG2 ARG A 98 9.581 8.834 -16.540 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.206 8.068 -15.010 1.00 0.00 H new ATOM 0 HD2 ARG A 98 7.708 7.257 -16.807 1.00 0.00 H new ATOM 0 HD3 ARG A 98 6.800 8.063 -15.544 1.00 0.00 H new ATOM 0 HE ARG A 98 7.445 9.983 -17.578 1.00 0.00 H new ATOM 0 HH11 ARG A 98 5.344 7.154 -17.065 1.00 0.00 H new ATOM 0 HH12 ARG A 98 4.144 7.707 -18.238 1.00 0.00 H new ATOM 0 HH21 ARG A 98 5.881 10.650 -19.051 1.00 0.00 H new ATOM 0 HH22 ARG A 98 4.447 9.662 -19.346 1.00 0.00 H new ATOM 184 N LEU A 99 8.705 10.964 -11.803 1.00 0.00 N ATOM 185 CA LEU A 99 9.151 11.925 -10.794 1.00 0.00 C ATOM 186 C LEU A 99 10.592 12.321 -11.118 1.00 0.00 C ATOM 187 O LEU A 99 11.429 11.445 -11.383 1.00 0.00 O ATOM 188 CB LEU A 99 8.971 11.347 -9.339 1.00 0.00 C ATOM 189 CG LEU A 99 9.895 10.160 -8.852 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.304 10.630 -8.422 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.232 9.350 -7.712 1.00 0.00 C ATOM 0 H LEU A 99 8.930 9.995 -11.576 1.00 0.00 H new ATOM 0 HA LEU A 99 8.536 12.824 -10.820 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.106 12.173 -8.641 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.937 11.015 -9.245 1.00 0.00 H new ATOM 0 HG LEU A 99 10.019 9.509 -9.718 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.891 9.771 -8.098 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.800 11.111 -9.265 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.216 11.340 -7.599 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.897 8.543 -7.404 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.041 10.006 -6.863 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.290 8.929 -8.065 1.00 0.00 H new ATOM 203 N HIS A 100 10.867 13.635 -11.165 1.00 0.00 N ATOM 204 CA HIS A 100 12.237 14.155 -11.294 1.00 0.00 C ATOM 205 C HIS A 100 12.336 15.493 -10.555 1.00 0.00 C ATOM 206 O HIS A 100 11.961 16.547 -11.096 1.00 0.00 O ATOM 207 CB HIS A 100 12.634 14.347 -12.782 1.00 0.00 C ATOM 208 CG HIS A 100 12.773 13.079 -13.575 1.00 0.00 C ATOM 209 ND1 HIS A 100 13.858 12.235 -13.475 1.00 0.00 N ATOM 210 CD2 HIS A 100 11.931 12.502 -14.476 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.649 11.199 -14.289 1.00 0.00 C ATOM 212 NE2 HIS A 100 12.495 11.315 -14.920 1.00 0.00 N ATOM 0 H HIS A 100 10.152 14.361 -11.115 1.00 0.00 H new ATOM 0 HA HIS A 100 12.924 13.431 -10.857 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.886 14.977 -13.263 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.580 14.888 -12.822 1.00 0.00 H new ATOM 0 HD1 HIS A 100 14.676 12.377 -12.883 1.00 0.00 H new ATOM 0 HD2 HIS A 100 10.980 12.903 -14.793 1.00 0.00 H new ATOM 0 HE1 HIS A 100 14.334 10.374 -14.415 1.00 0.00 H new ATOM 220 N LEU A 101 12.791 15.409 -9.299 1.00 0.00 N ATOM 221 CA LEU A 101 13.100 16.563 -8.445 1.00 0.00 C ATOM 222 C LEU A 101 13.795 16.010 -7.192 1.00 0.00 C ATOM 223 O LEU A 101 13.220 15.171 -6.508 1.00 0.00 O ATOM 224 CB LEU A 101 11.784 17.342 -8.083 1.00 0.00 C ATOM 225 CG LEU A 101 11.911 18.774 -7.462 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.400 18.747 -6.001 1.00 0.00 C ATOM 227 CD2 LEU A 101 12.795 19.689 -8.342 1.00 0.00 C ATOM 0 H LEU A 101 12.959 14.515 -8.837 1.00 0.00 H new ATOM 0 HA LEU A 101 13.751 17.274 -8.953 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.188 17.426 -8.992 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.216 16.727 -7.385 1.00 0.00 H new ATOM 0 HG LEU A 101 10.907 19.197 -7.441 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.469 19.767 -5.622 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.696 18.180 -5.392 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.381 18.275 -5.954 1.00 0.00 H new ATOM 0 HD21 LEU A 101 12.865 20.676 -7.885 1.00 0.00 H new ATOM 0 HD22 LEU A 101 13.792 19.258 -8.428 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.352 19.779 -9.334 1.00 0.00 H new ATOM 239 N PHE A 102 15.026 16.440 -6.898 1.00 0.00 N ATOM 240 CA PHE A 102 15.697 16.082 -5.643 1.00 0.00 C ATOM 241 C PHE A 102 15.497 17.220 -4.635 1.00 0.00 C ATOM 242 O PHE A 102 16.027 18.330 -4.814 1.00 0.00 O ATOM 243 CB PHE A 102 17.205 15.802 -5.850 1.00 0.00 C ATOM 244 CG PHE A 102 17.896 15.307 -4.573 1.00 0.00 C ATOM 245 CD1 PHE A 102 18.774 16.120 -3.853 1.00 0.00 C ATOM 246 CD2 PHE A 102 17.636 14.025 -4.084 1.00 0.00 C ATOM 247 CE1 PHE A 102 19.360 15.669 -2.687 1.00 0.00 C ATOM 248 CE2 PHE A 102 18.228 13.575 -2.917 1.00 0.00 C ATOM 249 CZ PHE A 102 19.095 14.397 -2.223 1.00 0.00 C ATOM 0 H PHE A 102 15.579 17.037 -7.513 1.00 0.00 H new ATOM 0 HA PHE A 102 15.255 15.161 -5.264 1.00 0.00 H new ATOM 0 HB2 PHE A 102 17.327 15.057 -6.636 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.696 16.713 -6.194 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.997 17.114 -4.213 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.963 13.375 -4.624 1.00 0.00 H new ATOM 0 HE1 PHE A 102 20.028 16.314 -2.136 1.00 0.00 H new ATOM 0 HE2 PHE A 102 18.013 12.583 -2.549 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.565 14.044 -1.317 1.00 0.00 H new ATOM 259 N CYS A 103 14.711 16.939 -3.590 1.00 0.00 N ATOM 260 CA CYS A 103 14.457 17.885 -2.510 1.00 0.00 C ATOM 261 C CYS A 103 15.572 17.704 -1.478 1.00 0.00 C ATOM 262 O CYS A 103 15.627 16.672 -0.831 1.00 0.00 O ATOM 263 CB CYS A 103 13.068 17.613 -1.898 1.00 0.00 C ATOM 264 SG CYS A 103 12.535 18.849 -0.701 1.00 0.00 S ATOM 0 H CYS A 103 14.234 16.045 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 103 14.455 18.914 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.333 17.561 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.081 16.636 -1.414 1.00 0.00 H new ATOM 0 HG CYS A 103 12.374 19.992 -1.300 1.00 0.00 H new ATOM 270 N GLU A 104 16.494 18.679 -1.383 1.00 0.00 N ATOM 271 CA GLU A 104 17.689 18.569 -0.513 1.00 0.00 C ATOM 272 C GLU A 104 17.338 18.723 0.988 1.00 0.00 C ATOM 273 O GLU A 104 18.113 18.321 1.854 1.00 0.00 O ATOM 274 CB GLU A 104 18.755 19.613 -0.935 1.00 0.00 C ATOM 275 CG GLU A 104 19.256 19.477 -2.397 1.00 0.00 C ATOM 276 CD GLU A 104 20.354 20.493 -2.757 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.497 20.338 -2.270 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.087 21.447 -3.516 1.00 0.00 O ATOM 0 H GLU A 104 16.438 19.557 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 104 18.098 17.567 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.339 20.611 -0.800 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.610 19.530 -0.264 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.639 18.468 -2.551 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.414 19.606 -3.077 1.00 0.00 H new ATOM 285 N LYS A 105 16.170 19.325 1.286 1.00 0.00 N ATOM 286 CA LYS A 105 15.672 19.497 2.679 1.00 0.00 C ATOM 287 C LYS A 105 14.919 18.239 3.157 1.00 0.00 C ATOM 288 O LYS A 105 15.004 17.862 4.329 1.00 0.00 O ATOM 289 CB LYS A 105 14.762 20.755 2.774 1.00 0.00 C ATOM 290 CG LYS A 105 13.562 20.745 1.808 1.00 0.00 C ATOM 291 CD LYS A 105 12.796 22.088 1.772 1.00 0.00 C ATOM 292 CE LYS A 105 11.751 22.118 0.648 1.00 0.00 C ATOM 293 NZ LYS A 105 10.734 21.045 0.789 1.00 0.00 N ATOM 0 H LYS A 105 15.543 19.706 0.578 1.00 0.00 H new ATOM 0 HA LYS A 105 16.531 19.639 3.335 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.391 20.844 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.365 21.641 2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 105 13.914 20.508 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 105 12.875 19.951 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 105 12.304 22.251 2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.503 22.906 1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 105 11.253 23.088 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 105 12.253 22.014 -0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 9.857 21.333 0.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.092 20.168 0.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 10.539 20.881 1.797 1.00 0.00 H new ATOM 307 N ASP A 106 14.183 17.604 2.230 1.00 0.00 N ATOM 308 CA ASP A 106 13.379 16.392 2.519 1.00 0.00 C ATOM 309 C ASP A 106 14.246 15.129 2.346 1.00 0.00 C ATOM 310 O ASP A 106 14.002 14.093 2.967 1.00 0.00 O ATOM 311 CB ASP A 106 12.148 16.358 1.572 1.00 0.00 C ATOM 312 CG ASP A 106 11.104 15.281 1.919 1.00 0.00 C ATOM 313 OD1 ASP A 106 10.721 14.492 1.033 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.646 15.236 3.081 1.00 0.00 O ATOM 0 H ASP A 106 14.125 17.911 1.259 1.00 0.00 H new ATOM 0 HA ASP A 106 13.028 16.419 3.551 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.664 17.334 1.591 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.495 16.194 0.552 1.00 0.00 H new ATOM 319 N GLY A 107 15.267 15.255 1.483 1.00 0.00 N ATOM 320 CA GLY A 107 16.203 14.177 1.156 1.00 0.00 C ATOM 321 C GLY A 107 15.577 13.040 0.359 1.00 0.00 C ATOM 322 O GLY A 107 16.134 11.941 0.299 1.00 0.00 O ATOM 0 H GLY A 107 15.465 16.124 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.036 14.591 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.617 13.775 2.081 1.00 0.00 H new ATOM 326 N LYS A 108 14.407 13.306 -0.246 1.00 0.00 N ATOM 327 CA LYS A 108 13.654 12.319 -1.044 1.00 0.00 C ATOM 328 C LYS A 108 13.429 12.849 -2.466 1.00 0.00 C ATOM 329 O LYS A 108 13.675 14.034 -2.761 1.00 0.00 O ATOM 330 CB LYS A 108 12.290 11.988 -0.367 1.00 0.00 C ATOM 331 CG LYS A 108 12.357 11.303 1.035 1.00 0.00 C ATOM 332 CD LYS A 108 12.460 9.744 0.980 1.00 0.00 C ATOM 333 CE LYS A 108 13.830 9.204 0.517 1.00 0.00 C ATOM 334 NZ LYS A 108 14.929 9.588 1.438 1.00 0.00 N ATOM 0 H LYS A 108 13.953 14.218 -0.196 1.00 0.00 H new ATOM 0 HA LYS A 108 14.240 11.401 -1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.725 12.915 -0.268 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.725 11.340 -1.037 1.00 0.00 H new ATOM 0 HG2 LYS A 108 13.218 11.694 1.578 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.469 11.578 1.604 1.00 0.00 H new ATOM 0 HD2 LYS A 108 12.243 9.344 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.690 9.366 0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 108 13.784 8.117 0.444 1.00 0.00 H new ATOM 0 HE3 LYS A 108 14.048 9.582 -0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 15.619 8.812 1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 15.400 10.443 1.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 14.539 9.779 2.383 1.00 0.00 H new ATOM 348 N ALA A 109 12.936 11.951 -3.327 1.00 0.00 N ATOM 349 CA ALA A 109 12.761 12.188 -4.757 1.00 0.00 C ATOM 350 C ALA A 109 11.289 12.525 -5.090 1.00 0.00 C ATOM 351 O ALA A 109 10.404 11.661 -5.016 1.00 0.00 O ATOM 352 CB ALA A 109 13.253 10.944 -5.514 1.00 0.00 C ATOM 0 H ALA A 109 12.642 11.018 -3.037 1.00 0.00 H new ATOM 0 HA ALA A 109 13.348 13.052 -5.068 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.132 11.099 -6.586 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.306 10.774 -5.289 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.671 10.076 -5.205 1.00 0.00 H new ATOM 358 N LEU A 110 11.043 13.804 -5.422 1.00 0.00 N ATOM 359 CA LEU A 110 9.718 14.335 -5.797 1.00 0.00 C ATOM 360 C LEU A 110 9.585 14.483 -7.328 1.00 0.00 C ATOM 361 O LEU A 110 10.489 14.116 -8.085 1.00 0.00 O ATOM 362 CB LEU A 110 9.503 15.714 -5.115 1.00 0.00 C ATOM 363 CG LEU A 110 9.639 15.742 -3.563 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.359 17.157 -3.005 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.735 14.672 -2.901 1.00 0.00 C ATOM 0 H LEU A 110 11.775 14.514 -5.438 1.00 0.00 H new ATOM 0 HA LEU A 110 8.958 13.630 -5.460 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.220 16.419 -5.535 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.509 16.075 -5.378 1.00 0.00 H new ATOM 0 HG LEU A 110 10.670 15.492 -3.311 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.461 17.147 -1.920 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.072 17.863 -3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.346 17.459 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.852 14.716 -1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.694 14.863 -3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.022 13.682 -3.257 1.00 0.00 H new ATOM 377 N CYS A 111 8.427 15.018 -7.771 1.00 0.00 N ATOM 378 CA CYS A 111 8.200 15.441 -9.170 1.00 0.00 C ATOM 379 C CYS A 111 8.051 16.969 -9.207 1.00 0.00 C ATOM 380 O CYS A 111 7.759 17.588 -8.168 1.00 0.00 O ATOM 381 CB CYS A 111 6.935 14.778 -9.778 1.00 0.00 C ATOM 382 SG CYS A 111 5.349 15.609 -9.390 1.00 0.00 S ATOM 0 H CYS A 111 7.620 15.169 -7.166 1.00 0.00 H new ATOM 0 HA CYS A 111 9.055 15.123 -9.767 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.050 14.740 -10.861 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.881 13.747 -9.427 1.00 0.00 H new ATOM 0 HG CYS A 111 5.096 15.489 -8.121 1.00 0.00 H new ATOM 387 N TRP A 112 8.222 17.558 -10.408 1.00 0.00 N ATOM 388 CA TRP A 112 8.111 19.017 -10.639 1.00 0.00 C ATOM 389 C TRP A 112 6.757 19.581 -10.148 1.00 0.00 C ATOM 390 O TRP A 112 6.712 20.621 -9.490 1.00 0.00 O ATOM 391 CB TRP A 112 8.298 19.309 -12.150 1.00 0.00 C ATOM 392 CG TRP A 112 8.122 20.762 -12.551 1.00 0.00 C ATOM 393 CD1 TRP A 112 8.913 21.816 -12.195 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.089 21.310 -13.392 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.428 22.978 -12.742 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.313 22.694 -13.483 1.00 0.00 C ATOM 397 CE3 TRP A 112 5.991 20.760 -14.065 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.495 23.537 -14.229 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.178 21.598 -14.805 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.430 22.976 -14.878 1.00 0.00 C ATOM 0 H TRP A 112 8.443 17.032 -11.253 1.00 0.00 H new ATOM 0 HA TRP A 112 8.892 19.513 -10.063 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.296 18.985 -12.446 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.586 18.704 -12.712 1.00 0.00 H new ATOM 0 HD1 TRP A 112 9.793 21.746 -11.573 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.834 23.905 -12.616 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.783 19.702 -14.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.694 24.597 -14.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.334 21.184 -15.336 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.771 23.605 -15.457 1.00 0.00 H new ATOM 411 N VAL A 113 5.670 18.852 -10.465 1.00 0.00 N ATOM 412 CA VAL A 113 4.286 19.262 -10.144 1.00 0.00 C ATOM 413 C VAL A 113 4.077 19.418 -8.614 1.00 0.00 C ATOM 414 O VAL A 113 3.457 20.384 -8.166 1.00 0.00 O ATOM 415 CB VAL A 113 3.245 18.246 -10.759 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.781 18.657 -10.451 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.473 18.095 -12.288 1.00 0.00 C ATOM 0 H VAL A 113 5.726 17.958 -10.953 1.00 0.00 H new ATOM 0 HA VAL A 113 4.117 20.239 -10.596 1.00 0.00 H new ATOM 0 HB VAL A 113 3.409 17.278 -10.286 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.099 17.931 -10.893 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.631 18.687 -9.372 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.584 19.643 -10.872 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.747 17.391 -12.696 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.351 19.064 -12.772 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.481 17.723 -12.471 1.00 0.00 H new ATOM 427 N CYS A 114 4.648 18.484 -7.817 1.00 0.00 N ATOM 428 CA CYS A 114 4.550 18.527 -6.327 1.00 0.00 C ATOM 429 C CYS A 114 5.481 19.607 -5.726 1.00 0.00 C ATOM 430 O CYS A 114 5.207 20.130 -4.641 1.00 0.00 O ATOM 431 CB CYS A 114 4.850 17.143 -5.689 1.00 0.00 C ATOM 432 SG CYS A 114 3.583 15.858 -5.997 1.00 0.00 S ATOM 0 H CYS A 114 5.181 17.691 -8.174 1.00 0.00 H new ATOM 0 HA CYS A 114 3.520 18.793 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 114 5.808 16.785 -6.067 1.00 0.00 H new ATOM 0 HB3 CYS A 114 4.960 17.272 -4.612 1.00 0.00 H new ATOM 0 HG CYS A 114 4.158 14.777 -6.435 1.00 0.00 H new ATOM 437 N ALA A 115 6.571 19.940 -6.448 1.00 0.00 N ATOM 438 CA ALA A 115 7.543 20.969 -6.019 1.00 0.00 C ATOM 439 C ALA A 115 6.966 22.386 -6.206 1.00 0.00 C ATOM 440 O ALA A 115 7.219 23.283 -5.398 1.00 0.00 O ATOM 441 CB ALA A 115 8.855 20.812 -6.805 1.00 0.00 C ATOM 0 H ALA A 115 6.802 19.506 -7.341 1.00 0.00 H new ATOM 0 HA ALA A 115 7.748 20.829 -4.958 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.565 21.574 -6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.274 19.823 -6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.657 20.928 -7.871 1.00 0.00 H new ATOM 447 N GLN A 116 6.183 22.557 -7.290 1.00 0.00 N ATOM 448 CA GLN A 116 5.562 23.853 -7.658 1.00 0.00 C ATOM 449 C GLN A 116 4.121 23.969 -7.119 1.00 0.00 C ATOM 450 O GLN A 116 3.480 25.013 -7.286 1.00 0.00 O ATOM 451 CB GLN A 116 5.577 24.028 -9.205 1.00 0.00 C ATOM 452 CG GLN A 116 6.974 23.887 -9.837 1.00 0.00 C ATOM 453 CD GLN A 116 8.013 24.881 -9.310 1.00 0.00 C ATOM 454 OE1 GLN A 116 7.708 26.028 -8.968 1.00 0.00 O ATOM 455 NE2 GLN A 116 9.256 24.443 -9.237 1.00 0.00 N ATOM 0 H GLN A 116 5.961 21.801 -7.938 1.00 0.00 H new ATOM 0 HA GLN A 116 6.148 24.649 -7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.911 23.289 -9.651 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.174 25.010 -9.453 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.337 22.874 -9.662 1.00 0.00 H new ATOM 0 HG3 GLN A 116 6.885 24.012 -10.916 1.00 0.00 H new ATOM 0 HE21 GLN A 116 9.479 23.491 -9.526 1.00 0.00 H new ATOM 0 HE22 GLN A 116 9.994 25.057 -8.891 1.00 0.00 H new ATOM 464 N SER A 117 3.632 22.895 -6.466 1.00 0.00 N ATOM 465 CA SER A 117 2.260 22.823 -5.919 1.00 0.00 C ATOM 466 C SER A 117 2.075 23.795 -4.724 1.00 0.00 C ATOM 467 O SER A 117 2.994 24.528 -4.351 1.00 0.00 O ATOM 468 CB SER A 117 1.961 21.361 -5.492 1.00 0.00 C ATOM 469 OG SER A 117 0.609 21.172 -5.088 1.00 0.00 O ATOM 0 H SER A 117 4.179 22.050 -6.302 1.00 0.00 H new ATOM 0 HA SER A 117 1.555 23.128 -6.692 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.185 20.691 -6.322 1.00 0.00 H new ATOM 0 HB3 SER A 117 2.623 21.084 -4.672 1.00 0.00 H new ATOM 0 HG SER A 117 0.472 20.236 -4.831 1.00 0.00 H new ATOM 591 N ALA A 124 16.478 25.448 -2.683 1.00 0.00 N ATOM 592 CA ALA A 124 17.633 24.551 -2.869 1.00 0.00 C ATOM 593 C ALA A 124 17.119 23.136 -3.158 1.00 0.00 C ATOM 594 O ALA A 124 17.394 22.187 -2.430 1.00 0.00 O ATOM 595 CB ALA A 124 18.539 24.598 -1.624 1.00 0.00 C ATOM 0 HA ALA A 124 18.237 24.874 -3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 124 19.390 23.933 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 124 18.896 25.617 -1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 124 17.973 24.278 -0.750 1.00 0.00 H new ATOM 601 N MET A 125 16.338 23.020 -4.236 1.00 0.00 N ATOM 602 CA MET A 125 15.763 21.748 -4.706 1.00 0.00 C ATOM 603 C MET A 125 16.096 21.638 -6.191 1.00 0.00 C ATOM 604 O MET A 125 15.544 22.368 -7.014 1.00 0.00 O ATOM 605 CB MET A 125 14.223 21.724 -4.450 1.00 0.00 C ATOM 606 CG MET A 125 13.812 21.794 -2.968 1.00 0.00 C ATOM 607 SD MET A 125 12.084 22.276 -2.696 1.00 0.00 S ATOM 608 CE MET A 125 11.155 20.970 -3.495 1.00 0.00 C ATOM 0 H MET A 125 16.081 23.817 -4.818 1.00 0.00 H new ATOM 0 HA MET A 125 16.178 20.896 -4.168 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.768 22.562 -4.978 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.811 20.813 -4.884 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.982 20.820 -2.509 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.460 22.505 -2.456 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.193 20.850 -2.996 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.991 21.228 -4.541 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.714 20.036 -3.434 1.00 0.00 H new ATOM 618 N VAL A 126 17.034 20.743 -6.505 1.00 0.00 N ATOM 619 CA VAL A 126 17.592 20.573 -7.857 1.00 0.00 C ATOM 620 C VAL A 126 16.777 19.512 -8.637 1.00 0.00 C ATOM 621 O VAL A 126 16.030 18.768 -8.018 1.00 0.00 O ATOM 622 CB VAL A 126 19.117 20.171 -7.752 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.934 21.276 -7.027 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.295 18.792 -7.061 1.00 0.00 C ATOM 0 H VAL A 126 17.437 20.104 -5.820 1.00 0.00 H new ATOM 0 HA VAL A 126 17.524 21.513 -8.405 1.00 0.00 H new ATOM 0 HB VAL A 126 19.506 20.078 -8.766 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.980 20.975 -6.968 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.856 22.210 -7.583 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.540 21.419 -6.021 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.356 18.547 -7.006 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.879 18.833 -6.054 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.775 18.026 -7.637 1.00 0.00 H new ATOM 634 N PRO A 127 16.859 19.451 -10.007 1.00 0.00 N ATOM 635 CA PRO A 127 16.186 18.381 -10.795 1.00 0.00 C ATOM 636 C PRO A 127 16.941 17.023 -10.711 1.00 0.00 C ATOM 637 O PRO A 127 18.086 16.965 -10.236 1.00 0.00 O ATOM 638 CB PRO A 127 16.185 18.974 -12.224 1.00 0.00 C ATOM 639 CG PRO A 127 17.414 19.829 -12.281 1.00 0.00 C ATOM 640 CD PRO A 127 17.573 20.419 -10.893 1.00 0.00 C ATOM 0 HA PRO A 127 15.188 18.137 -10.432 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.214 18.188 -12.979 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.285 19.561 -12.409 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.288 19.239 -12.557 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.310 20.614 -13.030 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.623 20.513 -10.617 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.136 21.416 -10.830 1.00 0.00 H new ATOM 648 N LEU A 128 16.285 15.933 -11.174 1.00 0.00 N ATOM 649 CA LEU A 128 16.837 14.556 -11.119 1.00 0.00 C ATOM 650 C LEU A 128 17.142 14.018 -12.524 1.00 0.00 C ATOM 651 O LEU A 128 16.235 13.795 -13.329 1.00 0.00 O ATOM 652 CB LEU A 128 15.862 13.588 -10.375 1.00 0.00 C ATOM 653 CG LEU A 128 16.006 13.528 -8.827 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.897 12.660 -8.198 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.414 13.022 -8.419 1.00 0.00 C ATOM 0 H LEU A 128 15.358 15.982 -11.597 1.00 0.00 H new ATOM 0 HA LEU A 128 17.772 14.606 -10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 128 14.840 13.881 -10.613 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.007 12.583 -10.772 1.00 0.00 H new ATOM 0 HG LEU A 128 15.891 14.541 -8.441 1.00 0.00 H new ATOM 0 HD11 LEU A 128 15.023 12.637 -7.116 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.922 13.083 -8.441 1.00 0.00 H new ATOM 0 HD13 LEU A 128 14.961 11.646 -8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.488 12.990 -7.332 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.573 12.022 -8.824 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.172 13.698 -8.814 1.00 0.00 H new