USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 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 150:sc= -1.93 USER MOD Set 1.2: A 105 LYS NZ :NH3+ 171:sc= 1.21 (180deg=-0.00589) USER MOD Set 1.3: A 125 MET CE :methyl -133:sc= -0.0312 (180deg=-1.04) USER MOD Set 2.1: A 92 CYS SG : rot -144:sc= 0.435 USER MOD Set 2.2: A 95 HIS : no HD1:sc= -0.164 K(o=-1.6,f=-2.5) USER MOD Set 2.3: A 111 CYS SG : rot -75:sc= -2.04! USER MOD Set 2.4: A 114 CYS SG : rot 124:sc= 0.182 USER MOD Single : A 100 HIS : no HD1:sc= -0.746 K(o=-0.75,f=-0.0068) USER MOD Single : A 108 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0343) 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 ----------------------------------------------------------------- ATOM 46 N GLU A 90 11.557 5.793 -12.208 1.00 0.00 N ATOM 47 CA GLU A 90 11.048 6.357 -10.950 1.00 0.00 C ATOM 48 C GLU A 90 9.757 7.135 -11.241 1.00 0.00 C ATOM 49 O GLU A 90 9.770 8.042 -12.070 1.00 0.00 O ATOM 50 CB GLU A 90 12.110 7.288 -10.308 1.00 0.00 C ATOM 51 CG GLU A 90 13.404 6.585 -9.859 1.00 0.00 C ATOM 52 CD GLU A 90 13.193 5.603 -8.687 1.00 0.00 C ATOM 53 OE1 GLU A 90 13.016 4.390 -8.926 1.00 0.00 O ATOM 54 OE2 GLU A 90 13.173 6.049 -7.514 1.00 0.00 O ATOM 0 HA GLU A 90 10.836 5.552 -10.247 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.368 8.068 -11.024 1.00 0.00 H new ATOM 0 HB3 GLU A 90 11.664 7.782 -9.445 1.00 0.00 H new ATOM 0 HG2 GLU A 90 13.827 6.044 -10.705 1.00 0.00 H new ATOM 0 HG3 GLU A 90 14.135 7.338 -9.565 1.00 0.00 H new ATOM 61 N ARG A 91 8.644 6.761 -10.588 1.00 0.00 N ATOM 62 CA ARG A 91 7.308 7.316 -10.900 1.00 0.00 C ATOM 63 C ARG A 91 6.596 7.814 -9.639 1.00 0.00 C ATOM 64 O ARG A 91 6.608 7.148 -8.601 1.00 0.00 O ATOM 65 CB ARG A 91 6.432 6.253 -11.628 1.00 0.00 C ATOM 66 CG ARG A 91 7.002 5.811 -12.991 1.00 0.00 C ATOM 67 CD ARG A 91 6.311 4.579 -13.580 1.00 0.00 C ATOM 68 NE ARG A 91 7.026 4.110 -14.785 1.00 0.00 N ATOM 69 CZ ARG A 91 7.249 2.829 -15.112 1.00 0.00 C ATOM 70 NH1 ARG A 91 6.739 1.844 -14.386 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.954 2.546 -16.196 1.00 0.00 N ATOM 0 H ARG A 91 8.640 6.072 -9.835 1.00 0.00 H new ATOM 0 HA ARG A 91 7.453 8.170 -11.561 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.329 5.378 -10.986 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.431 6.659 -11.777 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.914 6.637 -13.696 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.065 5.600 -12.878 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.279 3.783 -12.836 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.279 4.820 -13.834 1.00 0.00 H new ATOM 0 HE ARG A 91 7.381 4.822 -15.423 1.00 0.00 H new ATOM 0 HH11 ARG A 91 6.169 2.056 -13.567 1.00 0.00 H new ATOM 0 HH12 ARG A 91 6.917 0.874 -14.646 1.00 0.00 H new ATOM 0 HH21 ARG A 91 8.323 3.300 -16.776 1.00 0.00 H new ATOM 0 HH22 ARG A 91 8.128 1.574 -16.452 1.00 0.00 H new ATOM 85 N CYS A 92 5.992 9.016 -9.746 1.00 0.00 N ATOM 86 CA CYS A 92 5.173 9.595 -8.683 1.00 0.00 C ATOM 87 C CYS A 92 3.845 8.821 -8.638 1.00 0.00 C ATOM 88 O CYS A 92 2.983 9.028 -9.494 1.00 0.00 O ATOM 89 CB CYS A 92 4.934 11.111 -8.940 1.00 0.00 C ATOM 90 SG CYS A 92 4.458 12.051 -7.450 1.00 0.00 S ATOM 0 H CYS A 92 6.064 9.605 -10.575 1.00 0.00 H new ATOM 0 HA CYS A 92 5.681 9.512 -7.722 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.843 11.546 -9.357 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.153 11.223 -9.692 1.00 0.00 H new ATOM 0 HG CYS A 92 3.594 12.967 -7.772 1.00 0.00 H new ATOM 95 N ALA A 93 3.721 7.909 -7.657 1.00 0.00 N ATOM 96 CA ALA A 93 2.576 6.981 -7.525 1.00 0.00 C ATOM 97 C ALA A 93 1.229 7.705 -7.328 1.00 0.00 C ATOM 98 O ALA A 93 0.168 7.129 -7.580 1.00 0.00 O ATOM 99 CB ALA A 93 2.848 6.009 -6.365 1.00 0.00 C ATOM 0 H ALA A 93 4.420 7.792 -6.923 1.00 0.00 H new ATOM 0 HA ALA A 93 2.485 6.432 -8.462 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.008 5.322 -6.262 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.757 5.443 -6.570 1.00 0.00 H new ATOM 0 HB3 ALA A 93 2.972 6.572 -5.440 1.00 0.00 H new ATOM 105 N VAL A 94 1.301 8.973 -6.886 1.00 0.00 N ATOM 106 CA VAL A 94 0.122 9.804 -6.610 1.00 0.00 C ATOM 107 C VAL A 94 -0.648 10.133 -7.909 1.00 0.00 C ATOM 108 O VAL A 94 -1.886 10.098 -7.935 1.00 0.00 O ATOM 109 CB VAL A 94 0.525 11.138 -5.876 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.722 11.895 -5.359 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.530 10.872 -4.725 1.00 0.00 C ATOM 0 H VAL A 94 2.185 9.450 -6.710 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.531 9.228 -5.954 1.00 0.00 H new ATOM 0 HB VAL A 94 1.022 11.774 -6.609 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.410 12.811 -4.857 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.370 12.144 -6.199 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.265 11.264 -4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.786 11.814 -4.241 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.078 10.200 -3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.433 10.414 -5.129 1.00 0.00 H new ATOM 121 N HIS A 95 0.095 10.432 -8.991 1.00 0.00 N ATOM 122 CA HIS A 95 -0.514 10.831 -10.285 1.00 0.00 C ATOM 123 C HIS A 95 -0.459 9.655 -11.276 1.00 0.00 C ATOM 124 O HIS A 95 -1.398 9.422 -12.038 1.00 0.00 O ATOM 125 CB HIS A 95 0.223 12.052 -10.913 1.00 0.00 C ATOM 126 CG HIS A 95 0.773 13.054 -9.936 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.130 13.499 -8.810 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.002 13.593 -9.894 1.00 0.00 C ATOM 129 CE1 HIS A 95 0.995 14.272 -8.136 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.164 14.355 -8.760 1.00 0.00 N ATOM 0 H HIS A 95 1.115 10.407 -9.001 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.549 11.112 -10.087 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.044 11.681 -11.526 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.468 12.565 -11.582 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.761 13.448 -10.649 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.769 14.765 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 95 2.995 14.868 -8.465 1.00 0.00 H new ATOM 138 N GLY A 96 0.666 8.922 -11.235 1.00 0.00 N ATOM 139 CA GLY A 96 0.966 7.871 -12.208 1.00 0.00 C ATOM 140 C GLY A 96 1.730 8.427 -13.398 1.00 0.00 C ATOM 141 O GLY A 96 1.300 8.297 -14.545 1.00 0.00 O ATOM 0 H GLY A 96 1.389 9.045 -10.526 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.552 7.086 -11.730 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.038 7.412 -12.550 1.00 0.00 H new ATOM 145 N GLU A 97 2.872 9.061 -13.097 1.00 0.00 N ATOM 146 CA GLU A 97 3.766 9.710 -14.087 1.00 0.00 C ATOM 147 C GLU A 97 5.230 9.483 -13.683 1.00 0.00 C ATOM 148 O GLU A 97 5.503 9.224 -12.515 1.00 0.00 O ATOM 149 CB GLU A 97 3.516 11.236 -14.122 1.00 0.00 C ATOM 150 CG GLU A 97 3.665 11.924 -12.742 1.00 0.00 C ATOM 151 CD GLU A 97 3.912 13.435 -12.818 1.00 0.00 C ATOM 152 OE1 GLU A 97 3.155 14.135 -13.517 1.00 0.00 O ATOM 153 OE2 GLU A 97 4.837 13.926 -12.134 1.00 0.00 O ATOM 0 H GLU A 97 3.214 9.143 -12.140 1.00 0.00 H new ATOM 0 HA GLU A 97 3.562 9.277 -15.066 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.214 11.693 -14.823 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.512 11.422 -14.504 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.762 11.743 -12.159 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.491 11.459 -12.203 1.00 0.00 H new ATOM 160 N ARG A 98 6.155 9.652 -14.642 1.00 0.00 N ATOM 161 CA ARG A 98 7.605 9.604 -14.384 1.00 0.00 C ATOM 162 C ARG A 98 8.033 10.886 -13.629 1.00 0.00 C ATOM 163 O ARG A 98 7.531 11.983 -13.929 1.00 0.00 O ATOM 164 CB ARG A 98 8.389 9.464 -15.723 1.00 0.00 C ATOM 165 CG ARG A 98 9.893 9.151 -15.557 1.00 0.00 C ATOM 166 CD ARG A 98 10.659 9.131 -16.898 1.00 0.00 C ATOM 167 NE ARG A 98 10.063 8.214 -17.897 1.00 0.00 N ATOM 168 CZ ARG A 98 10.727 7.606 -18.895 1.00 0.00 C ATOM 169 NH1 ARG A 98 12.040 7.727 -19.024 1.00 0.00 N ATOM 170 NH2 ARG A 98 10.059 6.859 -19.756 1.00 0.00 N ATOM 0 H ARG A 98 5.919 9.826 -15.619 1.00 0.00 H new ATOM 0 HA ARG A 98 7.835 8.735 -13.768 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.930 8.674 -16.317 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.284 10.390 -16.289 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.343 9.895 -14.900 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.005 8.184 -15.067 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.684 10.140 -17.310 1.00 0.00 H new ATOM 0 HD3 ARG A 98 11.692 8.836 -16.714 1.00 0.00 H new ATOM 0 HE ARG A 98 9.063 8.028 -17.821 1.00 0.00 H new ATOM 0 HH11 ARG A 98 12.568 8.291 -18.358 1.00 0.00 H new ATOM 0 HH12 ARG A 98 12.523 7.256 -19.789 1.00 0.00 H new ATOM 0 HH21 ARG A 98 9.050 6.748 -19.659 1.00 0.00 H new ATOM 0 HH22 ARG A 98 10.553 6.393 -20.517 1.00 0.00 H new ATOM 184 N LEU A 99 8.947 10.750 -12.652 1.00 0.00 N ATOM 185 CA LEU A 99 9.411 11.869 -11.817 1.00 0.00 C ATOM 186 C LEU A 99 10.895 12.154 -12.088 1.00 0.00 C ATOM 187 O LEU A 99 11.684 11.219 -12.294 1.00 0.00 O ATOM 188 CB LEU A 99 9.124 11.575 -10.297 1.00 0.00 C ATOM 189 CG LEU A 99 9.892 10.410 -9.554 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.319 10.809 -9.119 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.108 9.911 -8.325 1.00 0.00 C ATOM 0 H LEU A 99 9.385 9.858 -12.420 1.00 0.00 H new ATOM 0 HA LEU A 99 8.856 12.770 -12.079 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.322 12.495 -9.747 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.057 11.371 -10.203 1.00 0.00 H new ATOM 0 HG LEU A 99 9.977 9.605 -10.284 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.794 9.968 -8.615 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.904 11.083 -9.997 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.268 11.658 -8.438 1.00 0.00 H new ATOM 0 HD21 LEU A 99 9.665 9.110 -7.838 1.00 0.00 H new ATOM 0 HD22 LEU A 99 8.968 10.734 -7.624 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.135 9.535 -8.642 1.00 0.00 H new ATOM 203 N HIS A 100 11.250 13.450 -12.128 1.00 0.00 N ATOM 204 CA HIS A 100 12.645 13.916 -12.048 1.00 0.00 C ATOM 205 C HIS A 100 12.679 15.206 -11.220 1.00 0.00 C ATOM 206 O HIS A 100 12.417 16.299 -11.744 1.00 0.00 O ATOM 207 CB HIS A 100 13.248 14.168 -13.457 1.00 0.00 C ATOM 208 CG HIS A 100 13.554 12.926 -14.251 1.00 0.00 C ATOM 209 ND1 HIS A 100 12.892 12.571 -15.402 1.00 0.00 N ATOM 210 CD2 HIS A 100 14.469 11.942 -14.035 1.00 0.00 C ATOM 211 CE1 HIS A 100 13.409 11.422 -15.839 1.00 0.00 C ATOM 212 NE2 HIS A 100 14.370 10.996 -15.042 1.00 0.00 N ATOM 0 H HIS A 100 10.573 14.208 -12.217 1.00 0.00 H new ATOM 0 HA HIS A 100 13.249 13.143 -11.574 1.00 0.00 H new ATOM 0 HB2 HIS A 100 12.553 14.784 -14.028 1.00 0.00 H new ATOM 0 HB3 HIS A 100 14.166 14.744 -13.345 1.00 0.00 H new ATOM 0 HD2 HIS A 100 15.163 11.905 -13.208 1.00 0.00 H new ATOM 0 HE1 HIS A 100 13.083 10.907 -16.730 1.00 0.00 H new ATOM 0 HE2 HIS A 100 14.925 10.146 -15.146 1.00 0.00 H new ATOM 220 N LEU A 101 12.961 15.047 -9.920 1.00 0.00 N ATOM 221 CA LEU A 101 13.183 16.149 -8.974 1.00 0.00 C ATOM 222 C LEU A 101 13.740 15.531 -7.685 1.00 0.00 C ATOM 223 O LEU A 101 13.415 14.390 -7.349 1.00 0.00 O ATOM 224 CB LEU A 101 11.850 16.947 -8.726 1.00 0.00 C ATOM 225 CG LEU A 101 11.932 18.364 -8.057 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.072 18.297 -6.519 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.058 19.217 -8.687 1.00 0.00 C ATOM 0 H LEU A 101 13.043 14.127 -9.487 1.00 0.00 H new ATOM 0 HA LEU A 101 13.895 16.873 -9.371 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.351 17.064 -9.688 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.204 16.326 -8.106 1.00 0.00 H new ATOM 0 HG LEU A 101 10.980 18.855 -8.257 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.124 19.308 -6.114 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.209 17.781 -6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 101 12.982 17.755 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.090 20.193 -8.202 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.015 18.713 -8.551 1.00 0.00 H new ATOM 0 HD23 LEU A 101 12.864 19.347 -9.752 1.00 0.00 H new ATOM 239 N PHE A 102 14.581 16.274 -6.984 1.00 0.00 N ATOM 240 CA PHE A 102 15.138 15.865 -5.697 1.00 0.00 C ATOM 241 C PHE A 102 15.011 17.029 -4.714 1.00 0.00 C ATOM 242 O PHE A 102 15.547 18.120 -4.960 1.00 0.00 O ATOM 243 CB PHE A 102 16.618 15.435 -5.855 1.00 0.00 C ATOM 244 CG PHE A 102 17.253 14.931 -4.555 1.00 0.00 C ATOM 245 CD1 PHE A 102 16.884 13.694 -4.023 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.190 15.697 -3.861 1.00 0.00 C ATOM 247 CE1 PHE A 102 17.440 13.238 -2.845 1.00 0.00 C ATOM 248 CE2 PHE A 102 18.745 15.235 -2.685 1.00 0.00 C ATOM 249 CZ PHE A 102 18.369 14.009 -2.173 1.00 0.00 C ATOM 0 H PHE A 102 14.903 17.191 -7.294 1.00 0.00 H new ATOM 0 HA PHE A 102 14.586 15.006 -5.315 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.681 14.650 -6.608 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.196 16.281 -6.227 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.155 13.087 -4.539 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.484 16.661 -4.248 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.148 12.277 -2.448 1.00 0.00 H new ATOM 0 HE2 PHE A 102 19.476 15.835 -2.163 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.800 13.653 -1.249 1.00 0.00 H new ATOM 259 N CYS A 103 14.271 16.798 -3.625 1.00 0.00 N ATOM 260 CA CYS A 103 14.175 17.734 -2.512 1.00 0.00 C ATOM 261 C CYS A 103 15.437 17.560 -1.675 1.00 0.00 C ATOM 262 O CYS A 103 15.616 16.516 -1.063 1.00 0.00 O ATOM 263 CB CYS A 103 12.916 17.445 -1.669 1.00 0.00 C ATOM 264 SG CYS A 103 12.597 18.664 -0.384 1.00 0.00 S ATOM 0 H CYS A 103 13.720 15.949 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 103 14.091 18.759 -2.873 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.052 17.396 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.019 16.463 -1.206 1.00 0.00 H new ATOM 0 HG CYS A 103 11.317 18.747 -0.172 1.00 0.00 H new ATOM 270 N GLU A 104 16.338 18.543 -1.726 1.00 0.00 N ATOM 271 CA GLU A 104 17.619 18.486 -1.000 1.00 0.00 C ATOM 272 C GLU A 104 17.399 18.753 0.498 1.00 0.00 C ATOM 273 O GLU A 104 18.062 18.161 1.349 1.00 0.00 O ATOM 274 CB GLU A 104 18.605 19.513 -1.603 1.00 0.00 C ATOM 275 CG GLU A 104 18.741 19.425 -3.138 1.00 0.00 C ATOM 276 CD GLU A 104 19.651 20.515 -3.711 1.00 0.00 C ATOM 277 OE1 GLU A 104 20.848 20.245 -3.960 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.176 21.658 -3.886 1.00 0.00 O ATOM 0 H GLU A 104 16.207 19.398 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 104 18.045 17.488 -1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.277 20.517 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.587 19.367 -1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.137 18.446 -3.409 1.00 0.00 H new ATOM 0 HG3 GLU A 104 17.753 19.505 -3.592 1.00 0.00 H new ATOM 285 N LYS A 105 16.425 19.642 0.794 1.00 0.00 N ATOM 286 CA LYS A 105 16.093 20.058 2.175 1.00 0.00 C ATOM 287 C LYS A 105 15.435 18.913 2.978 1.00 0.00 C ATOM 288 O LYS A 105 15.479 18.908 4.211 1.00 0.00 O ATOM 289 CB LYS A 105 15.175 21.316 2.150 1.00 0.00 C ATOM 290 CG LYS A 105 13.777 21.094 1.527 1.00 0.00 C ATOM 291 CD LYS A 105 12.915 22.382 1.495 1.00 0.00 C ATOM 292 CE LYS A 105 11.439 22.104 1.137 1.00 0.00 C ATOM 293 NZ LYS A 105 11.275 21.392 -0.157 1.00 0.00 N ATOM 0 H LYS A 105 15.847 20.091 0.083 1.00 0.00 H new ATOM 0 HA LYS A 105 17.025 20.310 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.048 21.675 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.682 22.106 1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 105 13.894 20.717 0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.251 20.326 2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 105 12.962 22.870 2.468 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.336 23.078 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 105 10.985 21.511 1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 105 10.898 23.049 1.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 10.283 21.100 -0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 11.540 22.026 -0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 11.887 20.551 -0.171 1.00 0.00 H new ATOM 307 N ASP A 106 14.839 17.947 2.262 1.00 0.00 N ATOM 308 CA ASP A 106 14.137 16.789 2.869 1.00 0.00 C ATOM 309 C ASP A 106 14.914 15.481 2.605 1.00 0.00 C ATOM 310 O ASP A 106 14.896 14.552 3.420 1.00 0.00 O ATOM 311 CB ASP A 106 12.703 16.706 2.293 1.00 0.00 C ATOM 312 CG ASP A 106 11.869 15.543 2.858 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.702 14.522 2.168 1.00 0.00 O ATOM 314 OD2 ASP A 106 11.392 15.640 4.013 1.00 0.00 O ATOM 0 H ASP A 106 14.826 17.941 1.242 1.00 0.00 H new ATOM 0 HA ASP A 106 14.081 16.926 3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 106 12.186 17.643 2.497 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.763 16.604 1.209 1.00 0.00 H new ATOM 319 N GLY A 107 15.606 15.448 1.463 1.00 0.00 N ATOM 320 CA GLY A 107 16.364 14.284 1.013 1.00 0.00 C ATOM 321 C GLY A 107 15.499 13.162 0.464 1.00 0.00 C ATOM 322 O GLY A 107 15.677 12.001 0.844 1.00 0.00 O ATOM 0 H GLY A 107 15.654 16.238 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.069 14.597 0.242 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.953 13.901 1.847 1.00 0.00 H new ATOM 326 N LYS A 108 14.559 13.504 -0.435 1.00 0.00 N ATOM 327 CA LYS A 108 13.697 12.518 -1.138 1.00 0.00 C ATOM 328 C LYS A 108 13.475 12.931 -2.603 1.00 0.00 C ATOM 329 O LYS A 108 13.391 14.120 -2.917 1.00 0.00 O ATOM 330 CB LYS A 108 12.322 12.349 -0.426 1.00 0.00 C ATOM 331 CG LYS A 108 12.350 11.543 0.899 1.00 0.00 C ATOM 332 CD LYS A 108 12.844 10.080 0.722 1.00 0.00 C ATOM 333 CE LYS A 108 11.936 9.248 -0.208 1.00 0.00 C ATOM 334 NZ LYS A 108 10.540 9.158 0.289 1.00 0.00 N ATOM 0 H LYS A 108 14.370 14.471 -0.700 1.00 0.00 H new ATOM 0 HA LYS A 108 14.217 11.560 -1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.915 13.339 -0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.634 11.859 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.997 12.053 1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.349 11.531 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 108 13.857 10.090 0.319 1.00 0.00 H new ATOM 0 HD3 LYS A 108 12.894 9.598 1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 108 11.936 9.693 -1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 108 12.348 8.244 -0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 9.998 8.507 -0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 10.542 8.803 1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 10.101 10.100 0.264 1.00 0.00 H new ATOM 348 N ALA A 109 13.362 11.923 -3.482 1.00 0.00 N ATOM 349 CA ALA A 109 13.136 12.113 -4.916 1.00 0.00 C ATOM 350 C ALA A 109 11.646 12.371 -5.206 1.00 0.00 C ATOM 351 O ALA A 109 10.810 11.465 -5.105 1.00 0.00 O ATOM 352 CB ALA A 109 13.644 10.891 -5.689 1.00 0.00 C ATOM 0 H ALA A 109 13.426 10.942 -3.209 1.00 0.00 H new ATOM 0 HA ALA A 109 13.692 12.990 -5.247 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.473 11.038 -6.755 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.711 10.763 -5.507 1.00 0.00 H new ATOM 0 HB3 ALA A 109 13.110 10.001 -5.355 1.00 0.00 H new ATOM 358 N LEU A 110 11.333 13.623 -5.541 1.00 0.00 N ATOM 359 CA LEU A 110 9.967 14.067 -5.870 1.00 0.00 C ATOM 360 C LEU A 110 9.798 14.215 -7.392 1.00 0.00 C ATOM 361 O LEU A 110 10.703 13.897 -8.170 1.00 0.00 O ATOM 362 CB LEU A 110 9.673 15.411 -5.162 1.00 0.00 C ATOM 363 CG LEU A 110 9.741 15.385 -3.604 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.505 16.794 -3.014 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.741 14.354 -3.014 1.00 0.00 C ATOM 0 H LEU A 110 12.025 14.370 -5.594 1.00 0.00 H new ATOM 0 HA LEU A 110 9.258 13.317 -5.521 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.382 16.155 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.679 15.747 -5.458 1.00 0.00 H new ATOM 0 HG LEU A 110 10.745 15.069 -3.321 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.558 16.747 -1.926 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.270 17.477 -3.385 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.521 17.154 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.812 14.359 -1.926 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.727 14.619 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 110 8.981 13.359 -3.388 1.00 0.00 H new ATOM 377 N CYS A 111 8.619 14.689 -7.813 1.00 0.00 N ATOM 378 CA CYS A 111 8.351 15.036 -9.215 1.00 0.00 C ATOM 379 C CYS A 111 8.266 16.558 -9.331 1.00 0.00 C ATOM 380 O CYS A 111 8.034 17.242 -8.316 1.00 0.00 O ATOM 381 CB CYS A 111 7.034 14.402 -9.696 1.00 0.00 C ATOM 382 SG CYS A 111 5.541 15.333 -9.243 1.00 0.00 S ATOM 0 H CYS A 111 7.824 14.843 -7.192 1.00 0.00 H new ATOM 0 HA CYS A 111 9.157 14.652 -9.841 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.069 14.301 -10.781 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.958 13.396 -9.284 1.00 0.00 H new ATOM 0 HG CYS A 111 5.287 15.158 -7.980 1.00 0.00 H new ATOM 387 N TRP A 112 8.456 17.089 -10.557 1.00 0.00 N ATOM 388 CA TRP A 112 8.314 18.530 -10.851 1.00 0.00 C ATOM 389 C TRP A 112 6.949 19.090 -10.364 1.00 0.00 C ATOM 390 O TRP A 112 6.892 20.194 -9.817 1.00 0.00 O ATOM 391 CB TRP A 112 8.507 18.760 -12.374 1.00 0.00 C ATOM 392 CG TRP A 112 8.292 20.189 -12.835 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.119 21.262 -12.629 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.175 20.687 -13.589 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.568 22.392 -13.187 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.382 22.062 -13.789 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.018 20.098 -14.108 1.00 0.00 C ATOM 398 CZ2 TRP A 112 6.474 22.858 -14.482 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.120 20.888 -14.804 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.351 22.257 -14.982 1.00 0.00 C ATOM 0 H TRP A 112 8.712 16.530 -11.371 1.00 0.00 H new ATOM 0 HA TRP A 112 9.083 19.075 -10.303 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.516 18.453 -12.648 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.818 18.111 -12.915 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.063 21.226 -12.106 1.00 0.00 H new ATOM 0 HE1 TRP A 112 8.977 23.326 -13.157 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.828 19.044 -13.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 6.650 23.915 -14.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.227 20.441 -15.216 1.00 0.00 H new ATOM 0 HH2 TRP A 112 4.629 22.850 -15.524 1.00 0.00 H new ATOM 411 N VAL A 113 5.871 18.294 -10.539 1.00 0.00 N ATOM 412 CA VAL A 113 4.504 18.675 -10.110 1.00 0.00 C ATOM 413 C VAL A 113 4.449 18.976 -8.598 1.00 0.00 C ATOM 414 O VAL A 113 4.016 20.051 -8.200 1.00 0.00 O ATOM 415 CB VAL A 113 3.444 17.560 -10.461 1.00 0.00 C ATOM 416 CG1 VAL A 113 2.006 17.993 -10.074 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.515 17.185 -11.954 1.00 0.00 C ATOM 0 H VAL A 113 5.921 17.375 -10.979 1.00 0.00 H new ATOM 0 HA VAL A 113 4.251 19.580 -10.662 1.00 0.00 H new ATOM 0 HB VAL A 113 3.693 16.678 -9.871 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.305 17.199 -10.331 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.960 18.184 -9.002 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.741 18.901 -10.616 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.775 16.415 -12.171 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.310 18.067 -12.561 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.511 16.808 -12.187 1.00 0.00 H new ATOM 427 N CYS A 114 4.951 18.034 -7.770 1.00 0.00 N ATOM 428 CA CYS A 114 4.911 18.166 -6.291 1.00 0.00 C ATOM 429 C CYS A 114 5.916 19.213 -5.788 1.00 0.00 C ATOM 430 O CYS A 114 5.797 19.682 -4.662 1.00 0.00 O ATOM 431 CB CYS A 114 5.166 16.813 -5.587 1.00 0.00 C ATOM 432 SG CYS A 114 3.855 15.574 -5.838 1.00 0.00 S ATOM 0 H CYS A 114 5.389 17.173 -8.097 1.00 0.00 H new ATOM 0 HA CYS A 114 3.905 18.501 -6.038 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.110 16.403 -5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.282 16.990 -4.518 1.00 0.00 H new ATOM 0 HG CYS A 114 4.372 14.490 -6.335 1.00 0.00 H new ATOM 437 N ALA A 115 6.913 19.549 -6.621 1.00 0.00 N ATOM 438 CA ALA A 115 7.899 20.585 -6.303 1.00 0.00 C ATOM 439 C ALA A 115 7.257 21.976 -6.382 1.00 0.00 C ATOM 440 O ALA A 115 7.219 22.718 -5.393 1.00 0.00 O ATOM 441 CB ALA A 115 9.086 20.489 -7.263 1.00 0.00 C ATOM 0 H ALA A 115 7.055 19.110 -7.531 1.00 0.00 H new ATOM 0 HA ALA A 115 8.257 20.430 -5.285 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.814 21.263 -7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.553 19.509 -7.168 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.738 20.627 -8.287 1.00 0.00 H new ATOM 447 N GLN A 116 6.701 22.277 -7.567 1.00 0.00 N ATOM 448 CA GLN A 116 6.164 23.606 -7.893 1.00 0.00 C ATOM 449 C GLN A 116 4.824 23.836 -7.173 1.00 0.00 C ATOM 450 O GLN A 116 4.467 24.974 -6.852 1.00 0.00 O ATOM 451 CB GLN A 116 6.006 23.741 -9.428 1.00 0.00 C ATOM 452 CG GLN A 116 7.277 23.389 -10.231 1.00 0.00 C ATOM 453 CD GLN A 116 8.480 24.285 -9.930 1.00 0.00 C ATOM 454 OE1 GLN A 116 8.684 25.310 -10.575 1.00 0.00 O ATOM 455 NE2 GLN A 116 9.273 23.915 -8.934 1.00 0.00 N ATOM 0 H GLN A 116 6.612 21.603 -8.327 1.00 0.00 H new ATOM 0 HA GLN A 116 6.860 24.371 -7.548 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.192 23.094 -9.756 1.00 0.00 H new ATOM 0 HB3 GLN A 116 5.714 24.765 -9.663 1.00 0.00 H new ATOM 0 HG2 GLN A 116 7.549 22.354 -10.024 1.00 0.00 H new ATOM 0 HG3 GLN A 116 7.049 23.452 -11.295 1.00 0.00 H new ATOM 0 HE21 GLN A 116 9.077 23.058 -8.417 1.00 0.00 H new ATOM 0 HE22 GLN A 116 10.079 24.488 -8.684 1.00 0.00 H new ATOM 464 N SER A 117 4.081 22.738 -6.940 1.00 0.00 N ATOM 465 CA SER A 117 2.912 22.737 -6.050 1.00 0.00 C ATOM 466 C SER A 117 3.441 22.808 -4.612 1.00 0.00 C ATOM 467 O SER A 117 3.828 21.793 -4.025 1.00 0.00 O ATOM 468 CB SER A 117 2.043 21.473 -6.268 1.00 0.00 C ATOM 469 OG SER A 117 0.846 21.499 -5.495 1.00 0.00 O ATOM 0 H SER A 117 4.276 21.831 -7.363 1.00 0.00 H new ATOM 0 HA SER A 117 2.268 23.591 -6.262 1.00 0.00 H new ATOM 0 HB2 SER A 117 1.789 21.388 -7.324 1.00 0.00 H new ATOM 0 HB3 SER A 117 2.622 20.587 -6.007 1.00 0.00 H new ATOM 0 HG SER A 117 0.329 20.684 -5.665 1.00 0.00 H new ATOM 591 N ALA A 124 15.172 24.206 -1.884 1.00 0.00 N ATOM 592 CA ALA A 124 16.286 23.357 -2.324 1.00 0.00 C ATOM 593 C ALA A 124 15.737 22.212 -3.181 1.00 0.00 C ATOM 594 O ALA A 124 15.291 21.183 -2.650 1.00 0.00 O ATOM 595 CB ALA A 124 17.057 22.851 -1.096 1.00 0.00 C ATOM 0 HA ALA A 124 16.986 23.924 -2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.885 22.220 -1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.446 23.701 -0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.388 22.272 -0.459 1.00 0.00 H new ATOM 601 N MET A 125 15.708 22.438 -4.509 1.00 0.00 N ATOM 602 CA MET A 125 15.134 21.501 -5.495 1.00 0.00 C ATOM 603 C MET A 125 16.060 21.415 -6.720 1.00 0.00 C ATOM 604 O MET A 125 16.328 22.439 -7.358 1.00 0.00 O ATOM 605 CB MET A 125 13.720 21.974 -5.952 1.00 0.00 C ATOM 606 CG MET A 125 12.652 22.038 -4.851 1.00 0.00 C ATOM 607 SD MET A 125 12.449 20.470 -3.971 1.00 0.00 S ATOM 608 CE MET A 125 10.707 20.500 -3.553 1.00 0.00 C ATOM 0 H MET A 125 16.087 23.285 -4.932 1.00 0.00 H new ATOM 0 HA MET A 125 15.041 20.521 -5.027 1.00 0.00 H new ATOM 0 HB2 MET A 125 13.815 22.964 -6.399 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.368 21.303 -6.736 1.00 0.00 H new ATOM 0 HG2 MET A 125 12.920 22.817 -4.137 1.00 0.00 H new ATOM 0 HG3 MET A 125 11.698 22.326 -5.294 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.579 20.226 -2.506 1.00 0.00 H new ATOM 0 HE2 MET A 125 10.311 21.502 -3.717 1.00 0.00 H new ATOM 0 HE3 MET A 125 10.170 19.790 -4.182 1.00 0.00 H new ATOM 618 N VAL A 126 16.551 20.204 -7.040 1.00 0.00 N ATOM 619 CA VAL A 126 17.392 19.948 -8.242 1.00 0.00 C ATOM 620 C VAL A 126 16.818 18.755 -9.044 1.00 0.00 C ATOM 621 O VAL A 126 16.353 17.790 -8.443 1.00 0.00 O ATOM 622 CB VAL A 126 18.903 19.664 -7.862 1.00 0.00 C ATOM 623 CG1 VAL A 126 19.587 20.933 -7.315 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.026 18.493 -6.852 1.00 0.00 C ATOM 0 H VAL A 126 16.381 19.370 -6.478 1.00 0.00 H new ATOM 0 HA VAL A 126 17.371 20.849 -8.855 1.00 0.00 H new ATOM 0 HB VAL A 126 19.418 19.369 -8.776 1.00 0.00 H new ATOM 0 HG11 VAL A 126 20.623 20.708 -7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 126 19.560 21.716 -8.073 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.062 21.273 -6.423 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.077 18.326 -6.614 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.482 18.740 -5.940 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.606 17.588 -7.291 1.00 0.00 H new ATOM 634 N PRO A 127 16.832 18.797 -10.416 1.00 0.00 N ATOM 635 CA PRO A 127 16.307 17.686 -11.254 1.00 0.00 C ATOM 636 C PRO A 127 17.209 16.432 -11.185 1.00 0.00 C ATOM 637 O PRO A 127 18.417 16.537 -10.971 1.00 0.00 O ATOM 638 CB PRO A 127 16.290 18.300 -12.674 1.00 0.00 C ATOM 639 CG PRO A 127 17.380 19.331 -12.652 1.00 0.00 C ATOM 640 CD PRO A 127 17.354 19.916 -11.259 1.00 0.00 C ATOM 0 HA PRO A 127 15.329 17.334 -10.927 1.00 0.00 H new ATOM 0 HB2 PRO A 127 16.476 17.543 -13.436 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.323 18.750 -12.900 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.349 18.882 -12.871 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.207 20.101 -13.404 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.347 20.230 -10.938 1.00 0.00 H new ATOM 0 HD3 PRO A 127 16.709 20.793 -11.205 1.00 0.00 H new ATOM 648 N LEU A 128 16.610 15.248 -11.357 1.00 0.00 N ATOM 649 CA LEU A 128 17.352 13.974 -11.333 1.00 0.00 C ATOM 650 C LEU A 128 18.024 13.736 -12.700 1.00 0.00 C ATOM 651 O LEU A 128 17.456 13.100 -13.586 1.00 0.00 O ATOM 652 CB LEU A 128 16.401 12.814 -10.936 1.00 0.00 C ATOM 653 CG LEU A 128 15.833 12.873 -9.484 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.756 11.797 -9.255 1.00 0.00 C ATOM 655 CD2 LEU A 128 16.956 12.751 -8.433 1.00 0.00 C ATOM 0 H LEU A 128 15.608 15.142 -11.515 1.00 0.00 H new ATOM 0 HA LEU A 128 18.141 14.018 -10.582 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.564 12.800 -11.634 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.935 11.872 -11.060 1.00 0.00 H new ATOM 0 HG LEU A 128 15.364 13.849 -9.363 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.383 11.867 -8.233 1.00 0.00 H new ATOM 0 HD12 LEU A 128 13.933 11.951 -9.953 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.188 10.809 -9.416 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.525 12.796 -7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.474 11.801 -8.563 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.664 13.570 -8.560 1.00 0.00 H new