USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 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 Single : A 1 LEU N :NH3+ -174:sc= 1.32 (180deg=1.22) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0404 (180deg=-0.249) USER MOD Single : A 17 THR OG1 : rot 144:sc= 1.23 USER MOD Single : A 20 ASN : amide:sc= -0.0396 X(o=-0.04,f=-0.12) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc=-0.00496 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.951 1.065 5.190 1.00 0.00 N ATOM 2 CA LEU A 1 3.655 0.272 4.156 1.00 0.00 C ATOM 3 C LEU A 1 2.734 -0.800 3.599 1.00 0.00 C ATOM 4 O LEU A 1 1.876 -1.317 4.310 1.00 0.00 O ATOM 5 CB LEU A 1 4.906 -0.394 4.742 1.00 0.00 C ATOM 6 CG LEU A 1 6.026 0.555 5.182 1.00 0.00 C ATOM 7 CD1 LEU A 1 7.134 -0.221 5.874 1.00 0.00 C ATOM 8 CD2 LEU A 1 6.587 1.310 3.988 1.00 0.00 C ATOM 0 H1 LEU A 1 3.554 1.857 5.490 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.062 1.436 4.798 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.742 0.459 6.009 1.00 0.00 H new ATOM 0 HA LEU A 1 3.953 0.950 3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.606 -0.994 5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.310 -1.082 3.999 1.00 0.00 H new ATOM 0 HG LEU A 1 5.608 1.276 5.885 1.00 0.00 H new ATOM 0 HD11 LEU A 1 7.923 0.466 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.731 -0.726 6.752 1.00 0.00 H new ATOM 0 HD13 LEU A 1 7.544 -0.960 5.186 1.00 0.00 H new ATOM 0 HD21 LEU A 1 7.381 1.979 4.321 1.00 0.00 H new ATOM 0 HD22 LEU A 1 6.989 0.600 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.793 1.893 3.521 1.00 0.00 H new ATOM 22 N CYS A 2 2.915 -1.132 2.332 1.00 0.00 N ATOM 23 CA CYS A 2 2.140 -2.192 1.709 1.00 0.00 C ATOM 24 C CYS A 2 3.051 -3.343 1.316 1.00 0.00 C ATOM 25 O CYS A 2 3.453 -3.469 0.160 1.00 0.00 O ATOM 26 CB CYS A 2 1.407 -1.667 0.478 1.00 0.00 C ATOM 27 SG CYS A 2 0.405 -0.177 0.789 1.00 0.00 S ATOM 0 H CYS A 2 3.592 -0.683 1.715 1.00 0.00 H new ATOM 0 HA CYS A 2 1.403 -2.549 2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.138 -1.445 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.759 -2.453 0.091 1.00 0.00 H new ATOM 32 N LEU A 3 3.397 -4.169 2.286 1.00 0.00 N ATOM 33 CA LEU A 3 4.278 -5.299 2.037 1.00 0.00 C ATOM 34 C LEU A 3 3.474 -6.579 1.857 1.00 0.00 C ATOM 35 O LEU A 3 3.802 -7.419 1.023 1.00 0.00 O ATOM 36 CB LEU A 3 5.275 -5.460 3.186 1.00 0.00 C ATOM 37 CG LEU A 3 6.131 -4.224 3.490 1.00 0.00 C ATOM 38 CD1 LEU A 3 7.025 -4.476 4.693 1.00 0.00 C ATOM 39 CD2 LEU A 3 6.967 -3.830 2.280 1.00 0.00 C ATOM 0 H LEU A 3 3.083 -4.081 3.252 1.00 0.00 H new ATOM 0 HA LEU A 3 4.830 -5.106 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.725 -5.731 4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.939 -6.293 2.955 1.00 0.00 H new ATOM 0 HG LEU A 3 5.460 -3.398 3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.625 -3.588 4.893 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.409 -4.702 5.563 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.684 -5.320 4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.565 -2.951 2.521 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.627 -4.654 2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.309 -3.602 1.442 1.00 0.00 H new ATOM 51 N SER A 4 2.412 -6.717 2.634 1.00 0.00 N ATOM 52 CA SER A 4 1.587 -7.913 2.585 1.00 0.00 C ATOM 53 C SER A 4 0.252 -7.627 1.900 1.00 0.00 C ATOM 54 O SER A 4 -0.798 -8.120 2.318 1.00 0.00 O ATOM 55 CB SER A 4 1.361 -8.432 4.003 1.00 0.00 C ATOM 56 OG SER A 4 2.597 -8.622 4.675 1.00 0.00 O ATOM 0 H SER A 4 2.101 -6.016 3.306 1.00 0.00 H new ATOM 0 HA SER A 4 2.104 -8.675 2.001 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.745 -7.726 4.559 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.813 -9.374 3.967 1.00 0.00 H new ATOM 0 HG SER A 4 2.429 -8.953 5.582 1.00 0.00 H new ATOM 62 N CYS A 5 0.302 -6.824 0.846 1.00 0.00 N ATOM 63 CA CYS A 5 -0.890 -6.452 0.096 1.00 0.00 C ATOM 64 C CYS A 5 -0.502 -5.800 -1.221 1.00 0.00 C ATOM 65 O CYS A 5 0.677 -5.558 -1.475 1.00 0.00 O ATOM 66 CB CYS A 5 -1.757 -5.503 0.922 1.00 0.00 C ATOM 67 SG CYS A 5 -0.833 -4.152 1.707 1.00 0.00 S ATOM 0 H CYS A 5 1.165 -6.414 0.488 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.464 -7.353 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.526 -5.077 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.270 -6.076 1.695 1.00 0.00 H new ATOM 72 N ARG A 6 -1.498 -5.518 -2.053 1.00 0.00 N ATOM 73 CA ARG A 6 -1.260 -4.934 -3.366 1.00 0.00 C ATOM 74 C ARG A 6 -2.350 -3.921 -3.701 1.00 0.00 C ATOM 75 O ARG A 6 -3.307 -3.758 -2.940 1.00 0.00 O ATOM 76 CB ARG A 6 -1.208 -6.035 -4.438 1.00 0.00 C ATOM 77 CG ARG A 6 -2.563 -6.607 -4.846 1.00 0.00 C ATOM 78 CD ARG A 6 -3.267 -7.318 -3.701 1.00 0.00 C ATOM 79 NE ARG A 6 -2.433 -8.355 -3.095 1.00 0.00 N ATOM 80 CZ ARG A 6 -2.828 -9.120 -2.078 1.00 0.00 C ATOM 81 NH1 ARG A 6 -4.053 -8.996 -1.584 1.00 0.00 N1+ ATOM 82 NH2 ARG A 6 -1.998 -10.012 -1.558 1.00 0.00 N ATOM 0 H ARG A 6 -2.481 -5.685 -1.840 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.300 -4.419 -3.348 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.719 -5.633 -5.325 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.583 -6.849 -4.070 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.198 -5.801 -5.213 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.425 -7.305 -5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.546 -6.589 -2.940 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.191 -7.766 -4.067 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.496 -8.501 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.697 -8.313 -1.983 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.351 -9.584 -0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.056 -10.113 -1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.301 -10.597 -0.779 1.00 0.00 H new ATOM 96 N GLY A 7 -2.190 -3.236 -4.823 1.00 0.00 N ATOM 97 CA GLY A 7 -3.202 -2.304 -5.277 1.00 0.00 C ATOM 98 C GLY A 7 -2.613 -1.022 -5.829 1.00 0.00 C ATOM 99 O GLY A 7 -2.899 -0.637 -6.964 1.00 0.00 O ATOM 0 H GLY A 7 -1.374 -3.309 -5.430 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.809 -2.780 -6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.868 -2.065 -4.448 1.00 0.00 H new ATOM 103 N GLY A 8 -1.784 -0.365 -5.033 1.00 0.00 N ATOM 104 CA GLY A 8 -1.208 0.900 -5.441 1.00 0.00 C ATOM 105 C GLY A 8 0.193 0.750 -5.991 1.00 0.00 C ATOM 106 O GLY A 8 0.741 -0.353 -6.030 1.00 0.00 O ATOM 0 H GLY A 8 -1.498 -0.686 -4.108 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.845 1.358 -6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.189 1.578 -4.588 1.00 0.00 H new ATOM 110 N ASP A 9 0.775 1.858 -6.413 1.00 0.00 N ATOM 111 CA ASP A 9 2.126 1.859 -6.958 1.00 0.00 C ATOM 112 C ASP A 9 3.148 1.987 -5.841 1.00 0.00 C ATOM 113 O ASP A 9 2.789 1.953 -4.666 1.00 0.00 O ATOM 114 CB ASP A 9 2.305 3.000 -7.958 1.00 0.00 C ATOM 115 CG ASP A 9 1.436 2.838 -9.187 1.00 0.00 C ATOM 116 OD1 ASP A 9 0.427 3.564 -9.307 1.00 0.00 O ATOM 117 OD2 ASP A 9 1.754 1.981 -10.037 1.00 0.00 O1- ATOM 0 H ASP A 9 0.332 2.776 -6.389 1.00 0.00 H new ATOM 0 HA ASP A 9 2.283 0.913 -7.476 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.067 3.946 -7.471 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.351 3.052 -8.261 1.00 0.00 H new ATOM 122 N TYR A 10 4.413 2.142 -6.217 1.00 0.00 N ATOM 123 CA TYR A 10 5.508 2.242 -5.257 1.00 0.00 C ATOM 124 C TYR A 10 5.212 3.283 -4.187 1.00 0.00 C ATOM 125 O TYR A 10 5.259 2.983 -2.998 1.00 0.00 O ATOM 126 CB TYR A 10 6.813 2.597 -5.971 1.00 0.00 C ATOM 127 CG TYR A 10 7.988 2.768 -5.033 1.00 0.00 C ATOM 128 CD1 TYR A 10 8.735 1.674 -4.625 1.00 0.00 C ATOM 129 CD2 TYR A 10 8.344 4.022 -4.556 1.00 0.00 C ATOM 130 CE1 TYR A 10 9.807 1.824 -3.767 1.00 0.00 C ATOM 131 CE2 TYR A 10 9.415 4.182 -3.698 1.00 0.00 C ATOM 132 CZ TYR A 10 10.143 3.079 -3.306 1.00 0.00 C ATOM 133 OH TYR A 10 11.211 3.232 -2.449 1.00 0.00 O ATOM 0 H TYR A 10 4.708 2.202 -7.192 1.00 0.00 H new ATOM 0 HA TYR A 10 5.613 1.271 -4.774 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.046 1.815 -6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.670 3.520 -6.534 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.475 0.689 -4.984 1.00 0.00 H new ATOM 0 HD2 TYR A 10 7.774 4.887 -4.861 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.380 0.962 -3.459 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.680 5.165 -3.337 1.00 0.00 H new ATOM 0 HH TYR A 10 11.314 4.179 -2.220 1.00 0.00 H new ATOM 143 N ASP A 11 4.885 4.495 -4.623 1.00 0.00 N ATOM 144 CA ASP A 11 4.612 5.600 -3.710 1.00 0.00 C ATOM 145 C ASP A 11 3.510 5.227 -2.721 1.00 0.00 C ATOM 146 O ASP A 11 3.551 5.613 -1.551 1.00 0.00 O ATOM 147 CB ASP A 11 4.220 6.861 -4.494 1.00 0.00 C ATOM 148 CG ASP A 11 2.929 6.703 -5.279 1.00 0.00 C ATOM 149 OD1 ASP A 11 2.971 6.139 -6.394 1.00 0.00 O ATOM 150 OD2 ASP A 11 1.868 7.145 -4.791 1.00 0.00 O1- ATOM 0 H ASP A 11 4.802 4.738 -5.610 1.00 0.00 H new ATOM 0 HA ASP A 11 5.522 5.808 -3.147 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.115 7.694 -3.799 1.00 0.00 H new ATOM 0 HB3 ASP A 11 5.026 7.118 -5.181 1.00 0.00 H new ATOM 155 N CYS A 12 2.553 4.443 -3.186 1.00 0.00 N ATOM 156 CA CYS A 12 1.468 3.986 -2.337 1.00 0.00 C ATOM 157 C CYS A 12 1.947 2.914 -1.373 1.00 0.00 C ATOM 158 O CYS A 12 1.495 2.849 -0.235 1.00 0.00 O ATOM 159 CB CYS A 12 0.314 3.442 -3.179 1.00 0.00 C ATOM 160 SG CYS A 12 -0.646 4.718 -4.054 1.00 0.00 S ATOM 0 H CYS A 12 2.506 4.109 -4.149 1.00 0.00 H new ATOM 0 HA CYS A 12 1.115 4.842 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.714 2.740 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.358 2.879 -2.531 1.00 0.00 H new ATOM 165 N ARG A 13 2.887 2.093 -1.818 1.00 0.00 N ATOM 166 CA ARG A 13 3.357 0.979 -1.008 1.00 0.00 C ATOM 167 C ARG A 13 4.287 1.471 0.089 1.00 0.00 C ATOM 168 O ARG A 13 4.614 0.734 1.022 1.00 0.00 O ATOM 169 CB ARG A 13 4.069 -0.065 -1.876 1.00 0.00 C ATOM 170 CG ARG A 13 3.217 -0.587 -3.019 1.00 0.00 C ATOM 171 CD ARG A 13 3.865 -1.776 -3.714 1.00 0.00 C ATOM 172 NE ARG A 13 3.971 -2.936 -2.832 1.00 0.00 N ATOM 173 CZ ARG A 13 3.521 -4.154 -3.139 1.00 0.00 C ATOM 174 NH1 ARG A 13 2.975 -4.388 -4.328 1.00 0.00 N1+ ATOM 175 NH2 ARG A 13 3.634 -5.144 -2.261 1.00 0.00 N ATOM 0 H ARG A 13 3.337 2.176 -2.730 1.00 0.00 H new ATOM 0 HA ARG A 13 2.489 0.509 -0.546 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.980 0.374 -2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.372 -0.902 -1.248 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.238 -0.879 -2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.053 0.211 -3.743 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.281 -2.043 -4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.858 -1.494 -4.063 1.00 0.00 H new ATOM 0 HE ARG A 13 4.417 -2.806 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.898 -3.634 -5.011 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.633 -5.321 -4.557 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.065 -4.973 -1.352 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.290 -6.075 -2.495 1.00 0.00 H new ATOM 189 N VAL A 14 4.708 2.721 -0.027 1.00 0.00 N ATOM 190 CA VAL A 14 5.601 3.311 0.946 1.00 0.00 C ATOM 191 C VAL A 14 4.827 4.094 2.002 1.00 0.00 C ATOM 192 O VAL A 14 4.949 3.824 3.195 1.00 0.00 O ATOM 193 CB VAL A 14 6.636 4.232 0.270 1.00 0.00 C ATOM 194 CG1 VAL A 14 7.546 4.873 1.305 1.00 0.00 C ATOM 195 CG2 VAL A 14 7.451 3.458 -0.751 1.00 0.00 C ATOM 0 H VAL A 14 4.442 3.344 -0.789 1.00 0.00 H new ATOM 0 HA VAL A 14 6.129 2.492 1.434 1.00 0.00 H new ATOM 0 HB VAL A 14 6.098 5.026 -0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.268 5.518 0.805 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.948 5.466 1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.075 4.095 1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.176 4.124 -1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.975 2.641 -0.255 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.787 3.052 -1.514 1.00 0.00 H new ATOM 205 N LYS A 15 4.022 5.055 1.573 1.00 0.00 N ATOM 206 CA LYS A 15 3.331 5.914 2.525 1.00 0.00 C ATOM 207 C LYS A 15 1.861 5.529 2.670 1.00 0.00 C ATOM 208 O LYS A 15 1.081 6.252 3.293 1.00 0.00 O ATOM 209 CB LYS A 15 3.465 7.388 2.131 1.00 0.00 C ATOM 210 CG LYS A 15 2.708 7.789 0.876 1.00 0.00 C ATOM 211 CD LYS A 15 2.817 9.291 0.645 1.00 0.00 C ATOM 212 CE LYS A 15 1.987 9.761 -0.542 1.00 0.00 C ATOM 213 NZ LYS A 15 0.541 9.462 -0.369 1.00 0.00 N1+ ATOM 0 H LYS A 15 3.833 5.258 0.591 1.00 0.00 H new ATOM 0 HA LYS A 15 3.808 5.771 3.495 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.115 8.003 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.521 7.616 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.108 7.253 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.660 7.504 0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.492 9.818 1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.862 9.555 0.481 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.121 10.835 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.350 9.280 -1.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.010 9.998 -1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.378 8.444 -0.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.242 9.735 0.589 1.00 0.00 H new ATOM 227 N GLY A 16 1.489 4.396 2.100 1.00 0.00 N ATOM 228 CA GLY A 16 0.132 3.919 2.222 1.00 0.00 C ATOM 229 C GLY A 16 -0.020 2.917 3.343 1.00 0.00 C ATOM 230 O GLY A 16 0.973 2.463 3.922 1.00 0.00 O ATOM 0 H GLY A 16 2.106 3.796 1.553 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.534 4.764 2.399 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.177 3.461 1.282 1.00 0.00 H new ATOM 234 N THR A 17 -1.254 2.572 3.647 1.00 0.00 N ATOM 235 CA THR A 17 -1.554 1.643 4.713 1.00 0.00 C ATOM 236 C THR A 17 -2.019 0.307 4.152 1.00 0.00 C ATOM 237 O THR A 17 -2.833 0.254 3.232 1.00 0.00 O ATOM 238 CB THR A 17 -2.634 2.220 5.647 1.00 0.00 C ATOM 239 OG1 THR A 17 -3.656 2.869 4.874 1.00 0.00 O ATOM 240 CG2 THR A 17 -2.029 3.209 6.632 1.00 0.00 C ATOM 0 H THR A 17 -2.077 2.929 3.161 1.00 0.00 H new ATOM 0 HA THR A 17 -0.640 1.483 5.285 1.00 0.00 H new ATOM 0 HB THR A 17 -3.073 1.396 6.210 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.528 2.720 5.295 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.812 3.602 7.280 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.276 2.705 7.238 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.565 4.030 6.085 1.00 0.00 H new ATOM 248 N CYS A 18 -1.483 -0.771 4.695 1.00 0.00 N ATOM 249 CA CYS A 18 -1.857 -2.105 4.265 1.00 0.00 C ATOM 250 C CYS A 18 -3.104 -2.555 5.018 1.00 0.00 C ATOM 251 O CYS A 18 -3.021 -3.022 6.159 1.00 0.00 O ATOM 252 CB CYS A 18 -0.695 -3.067 4.513 1.00 0.00 C ATOM 253 SG CYS A 18 -0.849 -4.666 3.665 1.00 0.00 S ATOM 0 H CYS A 18 -0.784 -0.748 5.438 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.081 -2.100 3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.231 -2.588 4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.609 -3.245 5.585 1.00 0.00 H new ATOM 258 N GLU A 19 -4.260 -2.398 4.385 1.00 0.00 N ATOM 259 CA GLU A 19 -5.532 -2.654 5.046 1.00 0.00 C ATOM 260 C GLU A 19 -6.427 -3.550 4.199 1.00 0.00 C ATOM 261 O GLU A 19 -6.673 -3.271 3.025 1.00 0.00 O ATOM 262 CB GLU A 19 -6.242 -1.332 5.337 1.00 0.00 C ATOM 263 CG GLU A 19 -5.460 -0.406 6.255 1.00 0.00 C ATOM 264 CD GLU A 19 -6.113 0.950 6.418 1.00 0.00 C ATOM 265 OE1 GLU A 19 -6.717 1.199 7.483 1.00 0.00 O ATOM 266 OE2 GLU A 19 -6.029 1.773 5.484 1.00 0.00 O1- ATOM 0 H GLU A 19 -4.342 -2.095 3.415 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.328 -3.172 5.983 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.434 -0.818 4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.212 -1.542 5.788 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.358 -0.874 7.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.454 -0.274 5.858 1.00 0.00 H new ATOM 273 N ASN A 20 -6.894 -4.632 4.814 1.00 0.00 N ATOM 274 CA ASN A 20 -7.824 -5.574 4.186 1.00 0.00 C ATOM 275 C ASN A 20 -7.205 -6.191 2.934 1.00 0.00 C ATOM 276 O ASN A 20 -7.892 -6.502 1.965 1.00 0.00 O ATOM 277 CB ASN A 20 -9.147 -4.876 3.850 1.00 0.00 C ATOM 278 CG ASN A 20 -10.306 -5.844 3.698 1.00 0.00 C ATOM 279 OD1 ASN A 20 -10.587 -6.346 2.610 1.00 0.00 O ATOM 280 ND2 ASN A 20 -10.994 -6.109 4.793 1.00 0.00 N ATOM 0 H ASN A 20 -6.638 -4.885 5.769 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.029 -6.378 4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.382 -4.157 4.635 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.029 -4.311 2.925 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -11.788 -6.749 4.754 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.732 -5.674 5.678 1.00 0.00 H new ATOM 287 N GLY A 21 -5.892 -6.356 2.963 1.00 0.00 N ATOM 288 CA GLY A 21 -5.190 -6.941 1.840 1.00 0.00 C ATOM 289 C GLY A 21 -5.035 -5.973 0.685 1.00 0.00 C ATOM 290 O GLY A 21 -4.571 -6.345 -0.393 1.00 0.00 O ATOM 0 H GLY A 21 -5.297 -6.094 3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.205 -7.274 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.729 -7.825 1.499 1.00 0.00 H new ATOM 294 N LYS A 22 -5.401 -4.722 0.916 1.00 0.00 N ATOM 295 CA LYS A 22 -5.339 -3.712 -0.121 1.00 0.00 C ATOM 296 C LYS A 22 -4.424 -2.578 0.312 1.00 0.00 C ATOM 297 O LYS A 22 -4.452 -2.148 1.467 1.00 0.00 O ATOM 298 CB LYS A 22 -6.745 -3.178 -0.415 1.00 0.00 C ATOM 299 CG LYS A 22 -6.821 -2.232 -1.604 1.00 0.00 C ATOM 300 CD LYS A 22 -8.234 -1.703 -1.801 1.00 0.00 C ATOM 301 CE LYS A 22 -8.332 -0.802 -3.022 1.00 0.00 C ATOM 302 NZ LYS A 22 -8.122 -1.551 -4.289 1.00 0.00 N1+ ATOM 0 H LYS A 22 -5.744 -4.384 1.815 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.936 -4.159 -1.030 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.411 -4.022 -0.594 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.117 -2.661 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.136 -1.398 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.496 -2.751 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.924 -2.540 -1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.542 -1.149 -0.914 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.312 -0.325 -3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.591 -0.006 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.379 -0.947 -5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.122 -1.827 -4.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.718 -2.403 -4.291 1.00 0.00 H new ATOM 316 N CYS A 23 -3.590 -2.128 -0.607 1.00 0.00 N ATOM 317 CA CYS A 23 -2.723 -0.992 -0.357 1.00 0.00 C ATOM 318 C CYS A 23 -3.526 0.299 -0.446 1.00 0.00 C ATOM 319 O CYS A 23 -3.913 0.733 -1.534 1.00 0.00 O ATOM 320 CB CYS A 23 -1.574 -0.974 -1.363 1.00 0.00 C ATOM 321 SG CYS A 23 -0.319 0.306 -1.045 1.00 0.00 S ATOM 0 H CYS A 23 -3.495 -2.534 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.303 -1.078 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.089 -1.950 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.984 -0.824 -2.362 1.00 0.00 H new ATOM 326 N VAL A 24 -3.786 0.898 0.703 1.00 0.00 N ATOM 327 CA VAL A 24 -4.609 2.090 0.780 1.00 0.00 C ATOM 328 C VAL A 24 -3.742 3.335 0.897 1.00 0.00 C ATOM 329 O VAL A 24 -3.190 3.623 1.957 1.00 0.00 O ATOM 330 CB VAL A 24 -5.574 2.025 1.983 1.00 0.00 C ATOM 331 CG1 VAL A 24 -6.465 3.258 2.032 1.00 0.00 C ATOM 332 CG2 VAL A 24 -6.414 0.758 1.929 1.00 0.00 C ATOM 0 H VAL A 24 -3.434 0.573 1.604 1.00 0.00 H new ATOM 0 HA VAL A 24 -5.194 2.142 -0.138 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.977 2.003 2.895 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.136 3.188 2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.846 4.150 2.127 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.052 3.320 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.088 0.731 2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.997 0.747 1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.760 -0.114 1.954 1.00 0.00 H new ATOM 342 N CYS A 25 -3.615 4.064 -0.193 1.00 0.00 N ATOM 343 CA CYS A 25 -2.825 5.280 -0.196 1.00 0.00 C ATOM 344 C CYS A 25 -3.713 6.504 -0.389 1.00 0.00 C ATOM 345 O CYS A 25 -3.799 7.073 -1.479 1.00 0.00 O ATOM 346 CB CYS A 25 -1.739 5.213 -1.272 1.00 0.00 C ATOM 347 SG CYS A 25 -2.349 4.862 -2.956 1.00 0.00 S ATOM 0 H CYS A 25 -4.048 3.837 -1.088 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.336 5.373 0.774 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.202 6.162 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.019 4.443 -0.994 1.00 0.00 H new