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 92 CYS SG : rot -144:sc= 0.518 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.266 K(o=0.54,f=-0.35) USER MOD Set 1.3: A 111 CYS SG : rot 157:sc= 0.197 USER MOD Set 1.4: A 114 CYS SG : rot 123:sc= 0.0944 USER MOD Single : A 100 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 103 CYS SG : rot 14:sc= -0.741 USER MOD Single : A 105 LYS NZ :NH3+ -134:sc= -0.322 (180deg=-1.98!) USER MOD Single : A 108 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0477) USER MOD Single : A 116 GLN : amide:sc= 0.323 X(o=0.32,f=-0.041) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl 146:sc= -0.176 (180deg=-1.53) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 11.621 5.591 -11.419 1.00 0.00 N ATOM 47 CA GLU A 90 11.358 6.822 -10.653 1.00 0.00 C ATOM 48 C GLU A 90 10.042 7.465 -11.143 1.00 0.00 C ATOM 49 O GLU A 90 10.034 8.255 -12.096 1.00 0.00 O ATOM 50 CB GLU A 90 12.542 7.837 -10.764 1.00 0.00 C ATOM 51 CG GLU A 90 13.893 7.399 -10.137 1.00 0.00 C ATOM 52 CD GLU A 90 14.657 6.352 -10.969 1.00 0.00 C ATOM 53 OE1 GLU A 90 15.457 6.742 -11.848 1.00 0.00 O ATOM 54 OE2 GLU A 90 14.459 5.137 -10.761 1.00 0.00 O ATOM 0 HA GLU A 90 11.261 6.555 -9.601 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.710 8.051 -11.820 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.235 8.771 -10.294 1.00 0.00 H new ATOM 0 HG2 GLU A 90 14.525 8.278 -10.009 1.00 0.00 H new ATOM 0 HG3 GLU A 90 13.706 6.993 -9.143 1.00 0.00 H new ATOM 61 N ARG A 91 8.926 7.082 -10.496 1.00 0.00 N ATOM 62 CA ARG A 91 7.575 7.584 -10.816 1.00 0.00 C ATOM 63 C ARG A 91 6.898 8.110 -9.544 1.00 0.00 C ATOM 64 O ARG A 91 6.988 7.475 -8.480 1.00 0.00 O ATOM 65 CB ARG A 91 6.687 6.471 -11.451 1.00 0.00 C ATOM 66 CG ARG A 91 7.334 5.708 -12.622 1.00 0.00 C ATOM 67 CD ARG A 91 6.400 4.644 -13.216 1.00 0.00 C ATOM 68 NE ARG A 91 7.086 3.818 -14.215 1.00 0.00 N ATOM 69 CZ ARG A 91 6.492 3.154 -15.214 1.00 0.00 C ATOM 70 NH1 ARG A 91 5.197 3.291 -15.462 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.209 2.358 -15.980 1.00 0.00 N ATOM 0 H ARG A 91 8.936 6.409 -9.729 1.00 0.00 H new ATOM 0 HA ARG A 91 7.684 8.391 -11.541 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.419 5.754 -10.675 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.759 6.924 -11.801 1.00 0.00 H new ATOM 0 HG2 ARG A 91 7.616 6.416 -13.402 1.00 0.00 H new ATOM 0 HG3 ARG A 91 8.252 5.231 -12.278 1.00 0.00 H new ATOM 0 HD2 ARG A 91 6.018 4.008 -12.417 1.00 0.00 H new ATOM 0 HD3 ARG A 91 5.539 5.130 -13.675 1.00 0.00 H new ATOM 0 HE ARG A 91 8.101 3.743 -14.142 1.00 0.00 H new ATOM 0 HH11 ARG A 91 4.630 3.913 -14.886 1.00 0.00 H new ATOM 0 HH12 ARG A 91 4.767 2.774 -16.229 1.00 0.00 H new ATOM 0 HH21 ARG A 91 8.209 2.251 -15.810 1.00 0.00 H new ATOM 0 HH22 ARG A 91 6.764 1.848 -16.743 1.00 0.00 H new ATOM 85 N CYS A 92 6.235 9.285 -9.661 1.00 0.00 N ATOM 86 CA CYS A 92 5.454 9.873 -8.563 1.00 0.00 C ATOM 87 C CYS A 92 4.175 9.024 -8.414 1.00 0.00 C ATOM 88 O CYS A 92 3.245 9.180 -9.208 1.00 0.00 O ATOM 89 CB CYS A 92 5.089 11.369 -8.846 1.00 0.00 C ATOM 90 SG CYS A 92 4.777 12.359 -7.340 1.00 0.00 S ATOM 0 H CYS A 92 6.230 9.843 -10.515 1.00 0.00 H new ATOM 0 HA CYS A 92 6.041 9.867 -7.645 1.00 0.00 H new ATOM 0 HB2 CYS A 92 5.901 11.830 -9.409 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.203 11.402 -9.480 1.00 0.00 H new ATOM 0 HG CYS A 92 3.822 13.211 -7.571 1.00 0.00 H new ATOM 95 N ALA A 93 4.166 8.113 -7.416 1.00 0.00 N ATOM 96 CA ALA A 93 3.055 7.159 -7.177 1.00 0.00 C ATOM 97 C ALA A 93 1.751 7.881 -6.806 1.00 0.00 C ATOM 98 O ALA A 93 0.662 7.394 -7.120 1.00 0.00 O ATOM 99 CB ALA A 93 3.456 6.156 -6.079 1.00 0.00 C ATOM 0 H ALA A 93 4.932 8.017 -6.749 1.00 0.00 H new ATOM 0 HA ALA A 93 2.868 6.619 -8.105 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.637 5.458 -5.907 1.00 0.00 H new ATOM 0 HB2 ALA A 93 4.342 5.605 -6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.673 6.694 -5.156 1.00 0.00 H new ATOM 105 N VAL A 94 1.909 9.050 -6.157 1.00 0.00 N ATOM 106 CA VAL A 94 0.806 9.924 -5.706 1.00 0.00 C ATOM 107 C VAL A 94 -0.188 10.257 -6.851 1.00 0.00 C ATOM 108 O VAL A 94 -1.408 10.260 -6.636 1.00 0.00 O ATOM 109 CB VAL A 94 1.392 11.249 -5.075 1.00 0.00 C ATOM 110 CG1 VAL A 94 0.274 12.207 -4.596 1.00 0.00 C ATOM 111 CG2 VAL A 94 2.376 10.914 -3.918 1.00 0.00 C ATOM 0 H VAL A 94 2.830 9.423 -5.925 1.00 0.00 H new ATOM 0 HA VAL A 94 0.244 9.380 -4.947 1.00 0.00 H new ATOM 0 HB VAL A 94 1.943 11.770 -5.858 1.00 0.00 H new ATOM 0 HG11 VAL A 94 0.722 13.104 -4.169 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -0.356 12.483 -5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -0.332 11.709 -3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 94 2.769 11.839 -3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 94 1.850 10.356 -3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 94 3.199 10.312 -4.303 1.00 0.00 H new ATOM 121 N HIS A 95 0.346 10.513 -8.063 1.00 0.00 N ATOM 122 CA HIS A 95 -0.480 10.826 -9.258 1.00 0.00 C ATOM 123 C HIS A 95 -0.533 9.594 -10.177 1.00 0.00 C ATOM 124 O HIS A 95 -1.567 9.291 -10.784 1.00 0.00 O ATOM 125 CB HIS A 95 0.103 12.030 -10.058 1.00 0.00 C ATOM 126 CG HIS A 95 0.749 13.101 -9.227 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.276 13.573 -8.034 1.00 0.00 N ATOM 128 CD2 HIS A 95 1.931 13.704 -9.409 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.193 14.419 -7.541 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.239 14.525 -8.349 1.00 0.00 N ATOM 0 H HIS A 95 1.350 10.510 -8.245 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.480 11.093 -8.916 1.00 0.00 H new ATOM 0 HB2 HIS A 95 0.838 11.651 -10.768 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.700 12.481 -10.641 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.560 13.564 -10.275 1.00 0.00 H new ATOM 0 HE1 HIS A 95 1.092 14.947 -6.604 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.080 15.087 -8.215 1.00 0.00 H new ATOM 138 N GLY A 96 0.614 8.895 -10.256 1.00 0.00 N ATOM 139 CA GLY A 96 0.830 7.801 -11.211 1.00 0.00 C ATOM 140 C GLY A 96 1.512 8.287 -12.484 1.00 0.00 C ATOM 141 O GLY A 96 1.354 7.680 -13.544 1.00 0.00 O ATOM 0 H GLY A 96 1.418 9.077 -9.655 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.440 7.027 -10.745 1.00 0.00 H new ATOM 0 HA3 GLY A 96 -0.127 7.344 -11.463 1.00 0.00 H new ATOM 145 N GLU A 97 2.246 9.408 -12.380 1.00 0.00 N ATOM 146 CA GLU A 97 3.106 9.915 -13.467 1.00 0.00 C ATOM 147 C GLU A 97 4.573 9.594 -13.147 1.00 0.00 C ATOM 148 O GLU A 97 4.867 9.048 -12.089 1.00 0.00 O ATOM 149 CB GLU A 97 2.929 11.446 -13.639 1.00 0.00 C ATOM 150 CG GLU A 97 3.423 12.298 -12.436 1.00 0.00 C ATOM 151 CD GLU A 97 3.640 13.798 -12.738 1.00 0.00 C ATOM 152 OE1 GLU A 97 3.597 14.209 -13.918 1.00 0.00 O ATOM 153 OE2 GLU A 97 3.897 14.566 -11.784 1.00 0.00 O ATOM 0 H GLU A 97 2.261 9.989 -11.542 1.00 0.00 H new ATOM 0 HA GLU A 97 2.817 9.429 -14.399 1.00 0.00 H new ATOM 0 HB2 GLU A 97 3.465 11.761 -14.534 1.00 0.00 H new ATOM 0 HB3 GLU A 97 1.873 11.659 -13.808 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.699 12.208 -11.626 1.00 0.00 H new ATOM 0 HG3 GLU A 97 4.361 11.877 -12.074 1.00 0.00 H new ATOM 160 N ARG A 98 5.483 9.971 -14.061 1.00 0.00 N ATOM 161 CA ARG A 98 6.944 9.868 -13.857 1.00 0.00 C ATOM 162 C ARG A 98 7.425 10.986 -12.886 1.00 0.00 C ATOM 163 O ARG A 98 6.668 11.924 -12.592 1.00 0.00 O ATOM 164 CB ARG A 98 7.666 9.970 -15.240 1.00 0.00 C ATOM 165 CG ARG A 98 9.097 9.379 -15.273 1.00 0.00 C ATOM 166 CD ARG A 98 9.087 7.846 -15.161 1.00 0.00 C ATOM 167 NE ARG A 98 10.446 7.275 -15.194 1.00 0.00 N ATOM 168 CZ ARG A 98 10.866 6.320 -16.034 1.00 0.00 C ATOM 169 NH1 ARG A 98 10.041 5.778 -16.907 1.00 0.00 N ATOM 170 NH2 ARG A 98 12.116 5.886 -15.982 1.00 0.00 N ATOM 0 H ARG A 98 5.227 10.359 -14.969 1.00 0.00 H new ATOM 0 HA ARG A 98 7.189 8.906 -13.407 1.00 0.00 H new ATOM 0 HB2 ARG A 98 7.060 9.459 -15.988 1.00 0.00 H new ATOM 0 HB3 ARG A 98 7.715 11.019 -15.532 1.00 0.00 H new ATOM 0 HG2 ARG A 98 9.589 9.672 -16.200 1.00 0.00 H new ATOM 0 HG3 ARG A 98 9.682 9.799 -14.455 1.00 0.00 H new ATOM 0 HD2 ARG A 98 8.595 7.555 -14.233 1.00 0.00 H new ATOM 0 HD3 ARG A 98 8.499 7.428 -15.978 1.00 0.00 H new ATOM 0 HE ARG A 98 11.122 7.637 -14.522 1.00 0.00 H new ATOM 0 HH11 ARG A 98 9.069 6.085 -16.949 1.00 0.00 H new ATOM 0 HH12 ARG A 98 10.374 5.052 -17.541 1.00 0.00 H new ATOM 0 HH21 ARG A 98 12.764 6.279 -15.300 1.00 0.00 H new ATOM 0 HH22 ARG A 98 12.430 5.159 -16.624 1.00 0.00 H new ATOM 184 N LEU A 99 8.664 10.887 -12.359 1.00 0.00 N ATOM 185 CA LEU A 99 9.245 11.954 -11.520 1.00 0.00 C ATOM 186 C LEU A 99 10.686 12.263 -11.959 1.00 0.00 C ATOM 187 O LEU A 99 11.473 11.348 -12.222 1.00 0.00 O ATOM 188 CB LEU A 99 9.131 11.608 -9.981 1.00 0.00 C ATOM 189 CG LEU A 99 10.094 10.529 -9.337 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.515 11.070 -9.052 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.500 9.931 -8.042 1.00 0.00 C ATOM 0 H LEU A 99 9.277 10.084 -12.499 1.00 0.00 H new ATOM 0 HA LEU A 99 8.665 12.865 -11.667 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.271 12.537 -9.429 1.00 0.00 H new ATOM 0 HB3 LEU A 99 8.108 11.279 -9.798 1.00 0.00 H new ATOM 0 HG LEU A 99 10.184 9.744 -10.087 1.00 0.00 H new ATOM 0 HD11 LEU A 99 12.123 10.280 -8.611 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.972 11.402 -9.984 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.453 11.909 -8.359 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.191 9.195 -7.631 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.341 10.726 -7.314 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.548 9.449 -8.267 1.00 0.00 H new ATOM 203 N HIS A 100 10.999 13.561 -12.068 1.00 0.00 N ATOM 204 CA HIS A 100 12.370 14.080 -12.202 1.00 0.00 C ATOM 205 C HIS A 100 12.449 15.380 -11.392 1.00 0.00 C ATOM 206 O HIS A 100 11.997 16.427 -11.857 1.00 0.00 O ATOM 207 CB HIS A 100 12.758 14.357 -13.686 1.00 0.00 C ATOM 208 CG HIS A 100 12.963 13.137 -14.551 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.198 12.564 -14.782 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.074 12.404 -15.276 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.023 11.530 -15.614 1.00 0.00 C ATOM 212 NE2 HIS A 100 12.752 11.391 -15.944 1.00 0.00 N ATOM 0 H HIS A 100 10.292 14.297 -12.066 1.00 0.00 H new ATOM 0 HA HIS A 100 13.071 13.332 -11.832 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.979 14.972 -14.137 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.675 14.946 -13.698 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.010 12.582 -15.324 1.00 0.00 H new ATOM 0 HE1 HIS A 100 14.819 10.892 -15.969 1.00 0.00 H new ATOM 0 HE2 HIS A 100 12.350 10.686 -16.562 1.00 0.00 H new ATOM 220 N LEU A 101 12.920 15.253 -10.148 1.00 0.00 N ATOM 221 CA LEU A 101 13.280 16.364 -9.240 1.00 0.00 C ATOM 222 C LEU A 101 13.957 15.712 -8.019 1.00 0.00 C ATOM 223 O LEU A 101 13.706 14.540 -7.739 1.00 0.00 O ATOM 224 CB LEU A 101 12.012 17.217 -8.852 1.00 0.00 C ATOM 225 CG LEU A 101 12.209 18.604 -8.124 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.362 18.466 -6.590 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.383 19.407 -8.741 1.00 0.00 C ATOM 0 H LEU A 101 13.070 14.339 -9.721 1.00 0.00 H new ATOM 0 HA LEU A 101 13.960 17.072 -9.715 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.450 17.404 -9.767 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.383 16.597 -8.213 1.00 0.00 H new ATOM 0 HG LEU A 101 11.291 19.168 -8.290 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.494 19.453 -6.147 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.468 17.999 -6.176 1.00 0.00 H new ATOM 0 HD13 LEU A 101 13.231 17.848 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.490 20.356 -8.216 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.305 18.834 -8.647 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.180 19.596 -9.795 1.00 0.00 H new ATOM 239 N PHE A 102 14.815 16.441 -7.304 1.00 0.00 N ATOM 240 CA PHE A 102 15.462 15.947 -6.075 1.00 0.00 C ATOM 241 C PHE A 102 15.406 17.042 -5.010 1.00 0.00 C ATOM 242 O PHE A 102 16.003 18.106 -5.191 1.00 0.00 O ATOM 243 CB PHE A 102 16.929 15.539 -6.359 1.00 0.00 C ATOM 244 CG PHE A 102 17.675 14.968 -5.141 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.462 13.649 -4.732 1.00 0.00 C ATOM 246 CD2 PHE A 102 18.569 15.751 -4.396 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.130 13.128 -3.639 1.00 0.00 C ATOM 248 CE2 PHE A 102 19.233 15.228 -3.306 1.00 0.00 C ATOM 249 CZ PHE A 102 19.009 13.919 -2.923 1.00 0.00 C ATOM 0 H PHE A 102 15.085 17.392 -7.556 1.00 0.00 H new ATOM 0 HA PHE A 102 14.934 15.064 -5.716 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.939 14.797 -7.157 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.471 16.410 -6.727 1.00 0.00 H new ATOM 0 HD1 PHE A 102 16.766 13.028 -5.277 1.00 0.00 H new ATOM 0 HD2 PHE A 102 18.740 16.779 -4.680 1.00 0.00 H new ATOM 0 HE1 PHE A 102 17.965 12.102 -3.344 1.00 0.00 H new ATOM 0 HE2 PHE A 102 19.928 15.841 -2.752 1.00 0.00 H new ATOM 0 HZ PHE A 102 19.521 13.514 -2.063 1.00 0.00 H new ATOM 259 N CYS A 103 14.691 16.787 -3.899 1.00 0.00 N ATOM 260 CA CYS A 103 14.620 17.736 -2.787 1.00 0.00 C ATOM 261 C CYS A 103 15.831 17.483 -1.880 1.00 0.00 C ATOM 262 O CYS A 103 16.067 16.345 -1.468 1.00 0.00 O ATOM 263 CB CYS A 103 13.291 17.597 -2.026 1.00 0.00 C ATOM 264 SG CYS A 103 13.000 18.919 -0.824 1.00 0.00 S ATOM 0 H CYS A 103 14.157 15.931 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 103 14.650 18.761 -3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 103 12.471 17.584 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 103 13.277 16.638 -1.508 1.00 0.00 H new ATOM 0 HG CYS A 103 13.831 19.894 -1.042 1.00 0.00 H new ATOM 270 N GLU A 104 16.632 18.527 -1.637 1.00 0.00 N ATOM 271 CA GLU A 104 17.909 18.418 -0.909 1.00 0.00 C ATOM 272 C GLU A 104 17.668 18.209 0.600 1.00 0.00 C ATOM 273 O GLU A 104 18.284 17.343 1.222 1.00 0.00 O ATOM 274 CB GLU A 104 18.750 19.687 -1.182 1.00 0.00 C ATOM 275 CG GLU A 104 18.980 19.958 -2.684 1.00 0.00 C ATOM 276 CD GLU A 104 19.791 21.226 -2.948 1.00 0.00 C ATOM 277 OE1 GLU A 104 21.022 21.194 -2.758 1.00 0.00 O ATOM 278 OE2 GLU A 104 19.204 22.264 -3.322 1.00 0.00 O ATOM 0 H GLU A 104 16.415 19.477 -1.940 1.00 0.00 H new ATOM 0 HA GLU A 104 18.459 17.546 -1.263 1.00 0.00 H new ATOM 0 HB2 GLU A 104 18.250 20.548 -0.737 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.716 19.588 -0.686 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.496 19.106 -3.126 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.015 20.041 -3.184 1.00 0.00 H new ATOM 285 N LYS A 105 16.738 18.995 1.164 1.00 0.00 N ATOM 286 CA LYS A 105 16.409 18.940 2.612 1.00 0.00 C ATOM 287 C LYS A 105 15.563 17.695 2.957 1.00 0.00 C ATOM 288 O LYS A 105 15.795 17.042 3.981 1.00 0.00 O ATOM 289 CB LYS A 105 15.684 20.233 3.063 1.00 0.00 C ATOM 290 CG LYS A 105 14.422 20.604 2.255 1.00 0.00 C ATOM 291 CD LYS A 105 13.576 21.736 2.897 1.00 0.00 C ATOM 292 CE LYS A 105 14.329 23.073 3.076 1.00 0.00 C ATOM 293 NZ LYS A 105 15.283 23.086 4.221 1.00 0.00 N ATOM 0 H LYS A 105 16.194 19.682 0.643 1.00 0.00 H new ATOM 0 HA LYS A 105 17.350 18.863 3.157 1.00 0.00 H new ATOM 0 HB2 LYS A 105 15.404 20.125 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 105 16.388 21.063 3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 105 14.721 20.911 1.253 1.00 0.00 H new ATOM 0 HG3 LYS A 105 13.799 19.716 2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 105 12.695 21.909 2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 105 13.221 21.400 3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 105 14.875 23.295 2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 105 13.601 23.872 3.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 15.161 23.964 4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 15.097 22.269 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 16.258 23.034 3.862 1.00 0.00 H new ATOM 307 N ASP A 106 14.600 17.366 2.082 1.00 0.00 N ATOM 308 CA ASP A 106 13.688 16.219 2.274 1.00 0.00 C ATOM 309 C ASP A 106 14.410 14.900 1.910 1.00 0.00 C ATOM 310 O ASP A 106 14.131 13.840 2.480 1.00 0.00 O ATOM 311 CB ASP A 106 12.421 16.435 1.412 1.00 0.00 C ATOM 312 CG ASP A 106 11.383 15.308 1.517 1.00 0.00 C ATOM 313 OD1 ASP A 106 11.455 14.348 0.721 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.496 15.376 2.399 1.00 0.00 O ATOM 0 H ASP A 106 14.429 17.885 1.221 1.00 0.00 H new ATOM 0 HA ASP A 106 13.388 16.147 3.319 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.952 17.374 1.707 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.720 16.542 0.369 1.00 0.00 H new ATOM 319 N GLY A 107 15.334 14.992 0.935 1.00 0.00 N ATOM 320 CA GLY A 107 16.202 13.880 0.542 1.00 0.00 C ATOM 321 C GLY A 107 15.596 12.939 -0.495 1.00 0.00 C ATOM 322 O GLY A 107 16.337 12.195 -1.147 1.00 0.00 O ATOM 0 H GLY A 107 15.495 15.845 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 107 17.133 14.285 0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 107 16.458 13.304 1.431 1.00 0.00 H new ATOM 326 N LYS A 108 14.251 12.950 -0.645 1.00 0.00 N ATOM 327 CA LYS A 108 13.556 12.109 -1.644 1.00 0.00 C ATOM 328 C LYS A 108 13.447 12.820 -2.996 1.00 0.00 C ATOM 329 O LYS A 108 13.289 14.050 -3.071 1.00 0.00 O ATOM 330 CB LYS A 108 12.150 11.661 -1.135 1.00 0.00 C ATOM 331 CG LYS A 108 12.193 10.478 -0.139 1.00 0.00 C ATOM 332 CD LYS A 108 12.637 9.149 -0.815 1.00 0.00 C ATOM 333 CE LYS A 108 12.715 7.973 0.170 1.00 0.00 C ATOM 334 NZ LYS A 108 13.770 8.180 1.187 1.00 0.00 N ATOM 0 H LYS A 108 13.627 13.532 -0.087 1.00 0.00 H new ATOM 0 HA LYS A 108 14.159 11.213 -1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 108 11.660 12.509 -0.656 1.00 0.00 H new ATOM 0 HB3 LYS A 108 11.537 11.381 -1.991 1.00 0.00 H new ATOM 0 HG2 LYS A 108 12.879 10.716 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 108 11.207 10.345 0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 108 11.937 8.902 -1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 108 13.612 9.292 -1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 108 11.752 7.848 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 108 12.913 7.052 -0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 13.862 7.324 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 14.675 8.375 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 13.515 8.986 1.792 1.00 0.00 H new ATOM 348 N ALA A 109 13.563 12.008 -4.054 1.00 0.00 N ATOM 349 CA ALA A 109 13.379 12.441 -5.430 1.00 0.00 C ATOM 350 C ALA A 109 11.879 12.677 -5.706 1.00 0.00 C ATOM 351 O ALA A 109 11.072 11.742 -5.643 1.00 0.00 O ATOM 352 CB ALA A 109 13.975 11.391 -6.382 1.00 0.00 C ATOM 0 H ALA A 109 13.791 11.018 -3.968 1.00 0.00 H new ATOM 0 HA ALA A 109 13.900 13.383 -5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.837 11.715 -7.413 1.00 0.00 H new ATOM 0 HB2 ALA A 109 15.039 11.276 -6.177 1.00 0.00 H new ATOM 0 HB3 ALA A 109 13.472 10.436 -6.232 1.00 0.00 H new ATOM 358 N LEU A 110 11.515 13.940 -5.974 1.00 0.00 N ATOM 359 CA LEU A 110 10.118 14.356 -6.231 1.00 0.00 C ATOM 360 C LEU A 110 9.856 14.478 -7.742 1.00 0.00 C ATOM 361 O LEU A 110 10.748 14.229 -8.554 1.00 0.00 O ATOM 362 CB LEU A 110 9.833 15.713 -5.533 1.00 0.00 C ATOM 363 CG LEU A 110 10.072 15.761 -3.987 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.801 17.180 -3.421 1.00 0.00 C ATOM 365 CD2 LEU A 110 9.224 14.686 -3.256 1.00 0.00 C ATOM 0 H LEU A 110 12.182 14.710 -6.020 1.00 0.00 H new ATOM 0 HA LEU A 110 9.451 13.596 -5.825 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.457 16.475 -5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.796 15.987 -5.728 1.00 0.00 H new ATOM 0 HG LEU A 110 11.122 15.531 -3.804 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.975 17.182 -2.345 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.470 17.896 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.767 17.460 -3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 110 9.410 14.743 -2.184 1.00 0.00 H new ATOM 0 HD22 LEU A 110 8.166 14.863 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.499 13.696 -3.620 1.00 0.00 H new ATOM 377 N CYS A 111 8.613 14.835 -8.123 1.00 0.00 N ATOM 378 CA CYS A 111 8.294 15.229 -9.516 1.00 0.00 C ATOM 379 C CYS A 111 8.250 16.756 -9.601 1.00 0.00 C ATOM 380 O CYS A 111 8.153 17.429 -8.553 1.00 0.00 O ATOM 381 CB CYS A 111 6.943 14.639 -9.972 1.00 0.00 C ATOM 382 SG CYS A 111 5.488 15.558 -9.390 1.00 0.00 S ATOM 0 H CYS A 111 7.814 14.860 -7.490 1.00 0.00 H new ATOM 0 HA CYS A 111 9.067 14.836 -10.176 1.00 0.00 H new ATOM 0 HB2 CYS A 111 6.924 14.605 -11.061 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.872 13.610 -9.620 1.00 0.00 H new ATOM 0 HG CYS A 111 4.478 15.311 -10.170 1.00 0.00 H new ATOM 387 N TRP A 112 8.302 17.302 -10.831 1.00 0.00 N ATOM 388 CA TRP A 112 8.271 18.756 -11.052 1.00 0.00 C ATOM 389 C TRP A 112 6.942 19.373 -10.553 1.00 0.00 C ATOM 390 O TRP A 112 6.952 20.480 -10.025 1.00 0.00 O ATOM 391 CB TRP A 112 8.524 19.098 -12.545 1.00 0.00 C ATOM 392 CG TRP A 112 8.545 20.598 -12.816 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.539 21.485 -12.488 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.501 21.383 -13.419 1.00 0.00 C ATOM 395 NE1 TRP A 112 9.176 22.756 -12.858 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.937 22.720 -13.437 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.246 21.076 -13.957 1.00 0.00 C ATOM 398 CZ2 TRP A 112 7.160 23.752 -13.958 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.474 22.100 -14.473 1.00 0.00 C ATOM 400 CH2 TRP A 112 5.936 23.425 -14.476 1.00 0.00 C ATOM 0 H TRP A 112 8.366 16.753 -11.688 1.00 0.00 H new ATOM 0 HA TRP A 112 9.078 19.198 -10.467 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.475 18.665 -12.855 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.748 18.635 -13.155 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.470 21.222 -12.009 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.741 23.595 -12.723 1.00 0.00 H new ATOM 0 HE3 TRP A 112 5.887 20.057 -13.969 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 7.511 24.773 -13.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 4.499 21.877 -14.881 1.00 0.00 H new ATOM 0 HH2 TRP A 112 5.314 24.202 -14.895 1.00 0.00 H new ATOM 411 N VAL A 113 5.817 18.639 -10.710 1.00 0.00 N ATOM 412 CA VAL A 113 4.485 19.075 -10.219 1.00 0.00 C ATOM 413 C VAL A 113 4.491 19.287 -8.682 1.00 0.00 C ATOM 414 O VAL A 113 3.927 20.260 -8.191 1.00 0.00 O ATOM 415 CB VAL A 113 3.345 18.064 -10.642 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.968 18.440 -10.029 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.247 17.981 -12.185 1.00 0.00 C ATOM 0 H VAL A 113 5.804 17.733 -11.178 1.00 0.00 H new ATOM 0 HA VAL A 113 4.269 20.033 -10.691 1.00 0.00 H new ATOM 0 HB VAL A 113 3.616 17.085 -10.246 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.218 17.717 -10.348 1.00 0.00 H new ATOM 0 HG12 VAL A 113 2.040 18.432 -8.941 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.679 19.435 -10.367 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.458 17.282 -12.462 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.016 18.967 -12.588 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.198 17.636 -12.592 1.00 0.00 H new ATOM 427 N CYS A 114 5.167 18.387 -7.937 1.00 0.00 N ATOM 428 CA CYS A 114 5.301 18.502 -6.458 1.00 0.00 C ATOM 429 C CYS A 114 6.316 19.611 -6.072 1.00 0.00 C ATOM 430 O CYS A 114 6.279 20.123 -4.949 1.00 0.00 O ATOM 431 CB CYS A 114 5.696 17.146 -5.819 1.00 0.00 C ATOM 432 SG CYS A 114 4.359 15.907 -5.793 1.00 0.00 S ATOM 0 H CYS A 114 5.632 17.569 -8.331 1.00 0.00 H new ATOM 0 HA CYS A 114 4.326 18.785 -6.062 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.545 16.735 -6.365 1.00 0.00 H new ATOM 0 HB3 CYS A 114 6.030 17.324 -4.797 1.00 0.00 H new ATOM 0 HG CYS A 114 4.750 14.834 -6.413 1.00 0.00 H new ATOM 437 N ALA A 115 7.206 19.975 -7.018 1.00 0.00 N ATOM 438 CA ALA A 115 8.186 21.069 -6.833 1.00 0.00 C ATOM 439 C ALA A 115 7.501 22.445 -6.931 1.00 0.00 C ATOM 440 O ALA A 115 7.751 23.335 -6.114 1.00 0.00 O ATOM 441 CB ALA A 115 9.319 20.953 -7.873 1.00 0.00 C ATOM 0 H ALA A 115 7.267 19.521 -7.930 1.00 0.00 H new ATOM 0 HA ALA A 115 8.616 20.977 -5.836 1.00 0.00 H new ATOM 0 HB1 ALA A 115 10.033 21.764 -7.726 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.827 19.996 -7.753 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.899 21.017 -8.877 1.00 0.00 H new ATOM 447 N GLN A 116 6.619 22.582 -7.937 1.00 0.00 N ATOM 448 CA GLN A 116 5.909 23.843 -8.249 1.00 0.00 C ATOM 449 C GLN A 116 4.506 23.881 -7.613 1.00 0.00 C ATOM 450 O GLN A 116 3.743 24.827 -7.867 1.00 0.00 O ATOM 451 CB GLN A 116 5.842 24.038 -9.798 1.00 0.00 C ATOM 452 CG GLN A 116 5.117 22.931 -10.626 1.00 0.00 C ATOM 453 CD GLN A 116 3.590 23.091 -10.731 1.00 0.00 C ATOM 454 OE1 GLN A 116 3.088 23.758 -11.635 1.00 0.00 O ATOM 455 NE2 GLN A 116 2.846 22.459 -9.845 1.00 0.00 N ATOM 0 H GLN A 116 6.374 21.816 -8.564 1.00 0.00 H new ATOM 0 HA GLN A 116 6.468 24.672 -7.815 1.00 0.00 H new ATOM 0 HB2 GLN A 116 5.346 24.988 -9.998 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.862 24.126 -10.172 1.00 0.00 H new ATOM 0 HG2 GLN A 116 5.536 22.919 -11.632 1.00 0.00 H new ATOM 0 HG3 GLN A 116 5.335 21.962 -10.178 1.00 0.00 H new ATOM 0 HE21 GLN A 116 3.287 21.913 -9.105 1.00 0.00 H new ATOM 0 HE22 GLN A 116 1.829 22.516 -9.899 1.00 0.00 H new ATOM 464 N SER A 117 4.186 22.854 -6.793 1.00 0.00 N ATOM 465 CA SER A 117 2.863 22.693 -6.162 1.00 0.00 C ATOM 466 C SER A 117 2.511 23.918 -5.299 1.00 0.00 C ATOM 467 O SER A 117 3.372 24.426 -4.557 1.00 0.00 O ATOM 468 CB SER A 117 2.835 21.401 -5.306 1.00 0.00 C ATOM 469 OG SER A 117 1.531 21.131 -4.816 1.00 0.00 O ATOM 0 H SER A 117 4.843 22.112 -6.552 1.00 0.00 H new ATOM 0 HA SER A 117 2.115 22.611 -6.950 1.00 0.00 H new ATOM 0 HB2 SER A 117 3.182 20.559 -5.905 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.526 21.503 -4.469 1.00 0.00 H new ATOM 0 HG SER A 117 1.546 20.310 -4.282 1.00 0.00 H new ATOM 591 N ALA A 124 15.037 24.157 -1.071 1.00 0.00 N ATOM 592 CA ALA A 124 16.276 23.452 -1.414 1.00 0.00 C ATOM 593 C ALA A 124 15.932 22.237 -2.285 1.00 0.00 C ATOM 594 O ALA A 124 15.448 21.214 -1.771 1.00 0.00 O ATOM 595 CB ALA A 124 17.030 23.037 -0.134 1.00 0.00 C ATOM 0 HA ALA A 124 16.936 24.112 -1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.947 22.515 -0.405 1.00 0.00 H new ATOM 0 HB2 ALA A 124 17.277 23.925 0.447 1.00 0.00 H new ATOM 0 HB3 ALA A 124 16.400 22.377 0.462 1.00 0.00 H new ATOM 601 N MET A 125 16.131 22.374 -3.616 1.00 0.00 N ATOM 602 CA MET A 125 15.889 21.295 -4.593 1.00 0.00 C ATOM 603 C MET A 125 16.741 21.500 -5.860 1.00 0.00 C ATOM 604 O MET A 125 16.867 22.622 -6.360 1.00 0.00 O ATOM 605 CB MET A 125 14.378 21.193 -4.959 1.00 0.00 C ATOM 606 CG MET A 125 13.751 22.464 -5.554 1.00 0.00 C ATOM 607 SD MET A 125 12.035 22.220 -6.070 1.00 0.00 S ATOM 608 CE MET A 125 11.253 21.622 -4.566 1.00 0.00 C ATOM 0 H MET A 125 16.465 23.239 -4.041 1.00 0.00 H new ATOM 0 HA MET A 125 16.186 20.355 -4.128 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.249 20.378 -5.672 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.823 20.922 -4.061 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.794 23.265 -4.816 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.341 22.788 -6.411 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.227 21.987 -4.519 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.250 20.532 -4.566 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.807 21.984 -3.700 1.00 0.00 H new ATOM 618 N VAL A 126 17.356 20.407 -6.331 1.00 0.00 N ATOM 619 CA VAL A 126 18.070 20.335 -7.624 1.00 0.00 C ATOM 620 C VAL A 126 17.318 19.356 -8.558 1.00 0.00 C ATOM 621 O VAL A 126 16.672 18.431 -8.063 1.00 0.00 O ATOM 622 CB VAL A 126 19.578 19.864 -7.444 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.406 20.899 -6.643 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.669 18.461 -6.782 1.00 0.00 C ATOM 0 H VAL A 126 17.375 19.526 -5.817 1.00 0.00 H new ATOM 0 HA VAL A 126 18.093 21.334 -8.060 1.00 0.00 H new ATOM 0 HB VAL A 126 20.006 19.790 -8.444 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.431 20.543 -6.540 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.404 21.853 -7.170 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.966 21.030 -5.654 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.716 18.176 -6.677 1.00 0.00 H new ATOM 0 HG22 VAL A 126 19.201 18.492 -5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 126 19.155 17.730 -7.406 1.00 0.00 H new ATOM 634 N PRO A 127 17.354 19.545 -9.919 1.00 0.00 N ATOM 635 CA PRO A 127 16.779 18.562 -10.872 1.00 0.00 C ATOM 636 C PRO A 127 17.576 17.238 -10.885 1.00 0.00 C ATOM 637 O PRO A 127 18.778 17.226 -10.578 1.00 0.00 O ATOM 638 CB PRO A 127 16.874 19.296 -12.240 1.00 0.00 C ATOM 639 CG PRO A 127 18.005 20.265 -12.072 1.00 0.00 C ATOM 640 CD PRO A 127 17.925 20.727 -10.631 1.00 0.00 C ATOM 0 HA PRO A 127 15.762 18.269 -10.612 1.00 0.00 H new ATOM 0 HB2 PRO A 127 17.069 18.596 -13.053 1.00 0.00 H new ATOM 0 HB3 PRO A 127 15.943 19.811 -12.479 1.00 0.00 H new ATOM 0 HG2 PRO A 127 18.964 19.790 -12.280 1.00 0.00 H new ATOM 0 HG3 PRO A 127 17.909 21.105 -12.760 1.00 0.00 H new ATOM 0 HD2 PRO A 127 18.906 20.996 -10.240 1.00 0.00 H new ATOM 0 HD3 PRO A 127 17.288 21.606 -10.526 1.00 0.00 H new ATOM 648 N LEU A 128 16.888 16.123 -11.217 1.00 0.00 N ATOM 649 CA LEU A 128 17.549 14.828 -11.477 1.00 0.00 C ATOM 650 C LEU A 128 18.289 14.905 -12.830 1.00 0.00 C ATOM 651 O LEU A 128 17.720 14.605 -13.883 1.00 0.00 O ATOM 652 CB LEU A 128 16.524 13.646 -11.453 1.00 0.00 C ATOM 653 CG LEU A 128 15.946 13.257 -10.053 1.00 0.00 C ATOM 654 CD1 LEU A 128 14.931 12.095 -10.170 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.077 12.906 -9.050 1.00 0.00 C ATOM 0 H LEU A 128 15.873 16.096 -11.311 1.00 0.00 H new ATOM 0 HA LEU A 128 18.270 14.630 -10.684 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.691 13.902 -12.108 1.00 0.00 H new ATOM 0 HB3 LEU A 128 17.006 12.767 -11.880 1.00 0.00 H new ATOM 0 HG LEU A 128 15.417 14.128 -9.665 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.546 11.847 -9.181 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.106 12.396 -10.815 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.425 11.222 -10.597 1.00 0.00 H new ATOM 0 HD21 LEU A 128 16.640 12.640 -8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.653 12.063 -9.432 1.00 0.00 H new ATOM 0 HD23 LEU A 128 17.733 13.767 -8.925 1.00 0.00 H new