USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 16 SER OG : rot 61:sc= 1.21 USER MOD Set 1.2: A 17 GLN : amide:sc= 0.825 K(o=4.6,f=-0.94!) USER MOD Set 1.3: A 26 LYS NZ :NH3+ -146:sc= 2.57 (180deg=1.47) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 13 MET CE :methyl 168:sc= 0 (180deg=-0.208) USER MOD Single : A 20 TYR OH : rot -124:sc= 1.12 USER MOD Single : A 23 LYS NZ :NH3+ 139:sc= 0.186 (180deg=-0.126) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 6.178 1.865 3.802 1.00 0.00 N ATOM 27 CA GLU A 3 6.281 2.814 2.690 1.00 0.00 C ATOM 28 C GLU A 3 6.483 2.072 1.353 1.00 0.00 C ATOM 29 O GLU A 3 7.417 1.276 1.229 1.00 0.00 O ATOM 30 CB GLU A 3 7.464 3.775 2.933 1.00 0.00 C ATOM 31 CG GLU A 3 7.310 4.763 4.106 1.00 0.00 C ATOM 32 CD GLU A 3 7.405 4.161 5.519 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.795 2.982 5.693 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.023 4.853 6.493 1.00 0.00 O ATOM 0 HA GLU A 3 5.352 3.382 2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.360 3.178 3.103 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.632 4.349 2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.077 5.532 4.009 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.345 5.261 4.010 1.00 0.00 H new ATOM 41 N CYS A 4 5.625 2.315 0.350 1.00 0.00 N ATOM 42 CA CYS A 4 5.617 1.538 -0.895 1.00 0.00 C ATOM 43 C CYS A 4 6.960 1.560 -1.643 1.00 0.00 C ATOM 44 O CYS A 4 7.749 2.508 -1.541 1.00 0.00 O ATOM 45 CB CYS A 4 4.494 2.019 -1.834 1.00 0.00 C ATOM 46 SG CYS A 4 2.815 1.972 -1.166 1.00 0.00 S ATOM 0 H CYS A 4 4.921 3.053 0.381 1.00 0.00 H new ATOM 0 HA CYS A 4 5.436 0.505 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.714 3.044 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.520 1.410 -2.738 1.00 0.00 H new ATOM 51 N VAL A 5 7.161 0.577 -2.530 1.00 0.00 N ATOM 52 CA VAL A 5 8.249 0.515 -3.522 1.00 0.00 C ATOM 53 C VAL A 5 7.949 1.498 -4.668 1.00 0.00 C ATOM 54 O VAL A 5 7.829 1.142 -5.843 1.00 0.00 O ATOM 55 CB VAL A 5 8.498 -0.932 -4.013 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.850 -1.015 -4.741 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.538 -1.946 -2.859 1.00 0.00 C ATOM 0 H VAL A 5 6.544 -0.234 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 5 9.183 0.822 -3.052 1.00 0.00 H new ATOM 0 HB VAL A 5 7.668 -1.178 -4.676 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.017 -2.036 -5.083 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.844 -0.342 -5.598 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.649 -0.726 -4.058 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.715 -2.945 -3.258 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.341 -1.682 -2.171 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.586 -1.931 -2.328 1.00 0.00 H new ATOM 67 N ARG A 6 7.772 2.765 -4.277 1.00 0.00 N ATOM 68 CA ARG A 6 7.466 3.961 -5.070 1.00 0.00 C ATOM 69 C ARG A 6 6.232 3.768 -5.972 1.00 0.00 C ATOM 70 O ARG A 6 6.219 4.181 -7.131 1.00 0.00 O ATOM 71 CB ARG A 6 8.736 4.439 -5.805 1.00 0.00 C ATOM 72 CG ARG A 6 10.042 4.475 -4.977 1.00 0.00 C ATOM 73 CD ARG A 6 10.051 5.385 -3.734 1.00 0.00 C ATOM 74 NE ARG A 6 9.582 4.714 -2.501 1.00 0.00 N ATOM 75 CZ ARG A 6 9.788 5.082 -1.242 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.464 6.162 -0.927 1.00 0.00 N ATOM 77 NH2 ARG A 6 9.303 4.348 -0.271 1.00 0.00 N ATOM 0 H ARG A 6 7.848 3.003 -3.288 1.00 0.00 H new ATOM 0 HA ARG A 6 7.170 4.770 -4.402 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.896 3.790 -6.666 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.550 5.441 -6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.269 3.458 -4.656 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.853 4.790 -5.634 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.064 5.755 -3.573 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.421 6.254 -3.926 1.00 0.00 H new ATOM 0 HE ARG A 6 9.033 3.865 -2.635 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.853 6.753 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.600 6.411 0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.773 3.503 -0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.455 4.621 0.700 1.00 0.00 H new ATOM 91 N GLY A 7 5.225 3.063 -5.437 1.00 0.00 N ATOM 92 CA GLY A 7 3.947 2.738 -6.080 1.00 0.00 C ATOM 93 C GLY A 7 3.609 1.240 -6.136 1.00 0.00 C ATOM 94 O GLY A 7 2.465 0.897 -6.421 1.00 0.00 O ATOM 0 H GLY A 7 5.285 2.684 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.148 3.255 -5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.959 3.130 -7.097 1.00 0.00 H new ATOM 98 N ARG A 8 4.569 0.345 -5.850 1.00 0.00 N ATOM 99 CA ARG A 8 4.395 -1.115 -5.812 1.00 0.00 C ATOM 100 C ARG A 8 4.612 -1.658 -4.394 1.00 0.00 C ATOM 101 O ARG A 8 5.098 -0.935 -3.524 1.00 0.00 O ATOM 102 CB ARG A 8 5.373 -1.734 -6.821 1.00 0.00 C ATOM 103 CG ARG A 8 4.954 -1.482 -8.286 1.00 0.00 C ATOM 104 CD ARG A 8 6.160 -1.317 -9.224 1.00 0.00 C ATOM 105 NE ARG A 8 6.969 -0.145 -8.844 1.00 0.00 N ATOM 106 CZ ARG A 8 6.680 1.135 -9.035 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.729 1.543 -9.841 1.00 0.00 N ATOM 108 NH2 ARG A 8 7.334 2.034 -8.352 1.00 0.00 N ATOM 0 H ARG A 8 5.523 0.630 -5.631 1.00 0.00 H new ATOM 0 HA ARG A 8 3.375 -1.383 -6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.369 -1.322 -6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.439 -2.808 -6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.339 -2.313 -8.633 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.335 -0.586 -8.334 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.777 -2.215 -9.191 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.813 -1.206 -10.252 1.00 0.00 H new ATOM 0 HE ARG A 8 7.856 -0.342 -8.379 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.171 0.863 -10.357 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.548 2.541 -9.952 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.052 1.747 -7.687 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.128 3.024 -8.483 1.00 0.00 H new ATOM 122 N CYS A 9 4.259 -2.925 -4.159 1.00 0.00 N ATOM 123 CA CYS A 9 4.250 -3.547 -2.837 1.00 0.00 C ATOM 124 C CYS A 9 4.652 -5.033 -2.874 1.00 0.00 C ATOM 125 O CYS A 9 4.679 -5.626 -3.955 1.00 0.00 O ATOM 126 CB CYS A 9 2.835 -3.389 -2.263 1.00 0.00 C ATOM 127 SG CYS A 9 2.458 -1.720 -1.695 1.00 0.00 S ATOM 0 H CYS A 9 3.965 -3.559 -4.902 1.00 0.00 H new ATOM 0 HA CYS A 9 4.991 -3.053 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.110 -3.675 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.712 -4.082 -1.431 1.00 0.00 H new ATOM 132 N PRO A 10 4.937 -5.646 -1.702 1.00 0.00 N ATOM 133 CA PRO A 10 5.103 -7.091 -1.541 1.00 0.00 C ATOM 134 C PRO A 10 3.923 -7.932 -2.056 1.00 0.00 C ATOM 135 O PRO A 10 2.820 -7.428 -2.265 1.00 0.00 O ATOM 136 CB PRO A 10 5.294 -7.317 -0.035 1.00 0.00 C ATOM 137 CG PRO A 10 5.862 -5.994 0.463 1.00 0.00 C ATOM 138 CD PRO A 10 5.167 -4.971 -0.431 1.00 0.00 C ATOM 0 HA PRO A 10 5.951 -7.420 -2.142 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.351 -7.557 0.456 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.976 -8.144 0.162 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.638 -5.829 1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.946 -5.954 0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.228 -4.639 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.787 -4.084 -0.566 1.00 0.00 H new ATOM 146 N SER A 11 4.164 -9.241 -2.188 1.00 0.00 N ATOM 147 CA SER A 11 3.296 -10.277 -2.758 1.00 0.00 C ATOM 148 C SER A 11 1.808 -10.131 -2.411 1.00 0.00 C ATOM 149 O SER A 11 1.362 -10.538 -1.340 1.00 0.00 O ATOM 150 CB SER A 11 3.816 -11.655 -2.331 1.00 0.00 C ATOM 151 OG SER A 11 5.188 -11.769 -2.660 1.00 0.00 O ATOM 0 H SER A 11 5.049 -9.637 -1.871 1.00 0.00 H new ATOM 0 HA SER A 11 3.343 -10.159 -3.841 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.677 -11.791 -1.259 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.246 -12.440 -2.828 1.00 0.00 H new ATOM 0 HG SER A 11 5.518 -12.650 -2.385 1.00 0.00 H new ATOM 157 N GLY A 12 1.036 -9.547 -3.335 1.00 0.00 N ATOM 158 CA GLY A 12 -0.415 -9.393 -3.225 1.00 0.00 C ATOM 159 C GLY A 12 -0.891 -8.269 -2.296 1.00 0.00 C ATOM 160 O GLY A 12 -2.099 -8.135 -2.110 1.00 0.00 O ATOM 0 H GLY A 12 1.414 -9.160 -4.200 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.820 -9.214 -4.221 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.837 -10.334 -2.874 1.00 0.00 H new ATOM 164 N MET A 13 0.014 -7.475 -1.708 1.00 0.00 N ATOM 165 CA MET A 13 -0.343 -6.288 -0.924 1.00 0.00 C ATOM 166 C MET A 13 -0.652 -5.097 -1.849 1.00 0.00 C ATOM 167 O MET A 13 -0.240 -5.063 -3.008 1.00 0.00 O ATOM 168 CB MET A 13 0.793 -5.915 0.041 1.00 0.00 C ATOM 169 CG MET A 13 1.256 -7.033 0.983 1.00 0.00 C ATOM 170 SD MET A 13 0.039 -7.605 2.200 1.00 0.00 S ATOM 171 CE MET A 13 -0.651 -9.043 1.336 1.00 0.00 C ATOM 0 H MET A 13 1.019 -7.640 -1.764 1.00 0.00 H new ATOM 0 HA MET A 13 -1.236 -6.524 -0.345 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.649 -5.581 -0.546 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.469 -5.067 0.644 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.564 -7.886 0.378 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.140 -6.687 1.518 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.255 -9.628 2.029 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.274 -8.705 0.508 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.161 -9.660 0.951 1.00 0.00 H new ATOM 181 N CYS A 14 -1.337 -4.085 -1.312 1.00 0.00 N ATOM 182 CA CYS A 14 -1.857 -2.940 -2.057 1.00 0.00 C ATOM 183 C CYS A 14 -1.250 -1.635 -1.534 1.00 0.00 C ATOM 184 O CYS A 14 -1.258 -1.390 -0.325 1.00 0.00 O ATOM 185 CB CYS A 14 -3.390 -2.932 -1.955 1.00 0.00 C ATOM 186 SG CYS A 14 -4.165 -4.496 -2.458 1.00 0.00 S ATOM 0 H CYS A 14 -1.551 -4.040 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.576 -3.025 -3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.675 -2.710 -0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.782 -2.127 -2.576 1.00 0.00 H new ATOM 191 N CYS A 15 -0.721 -0.806 -2.444 1.00 0.00 N ATOM 192 CA CYS A 15 -0.219 0.527 -2.119 1.00 0.00 C ATOM 193 C CYS A 15 -1.392 1.495 -1.922 1.00 0.00 C ATOM 194 O CYS A 15 -2.065 1.874 -2.879 1.00 0.00 O ATOM 195 CB CYS A 15 0.747 1.031 -3.206 1.00 0.00 C ATOM 196 SG CYS A 15 1.623 2.545 -2.721 1.00 0.00 S ATOM 0 H CYS A 15 -0.631 -1.047 -3.431 1.00 0.00 H new ATOM 0 HA CYS A 15 0.342 0.473 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.475 0.251 -3.429 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.189 1.218 -4.124 1.00 0.00 H new ATOM 201 N SER A 16 -1.640 1.885 -0.670 1.00 0.00 N ATOM 202 CA SER A 16 -2.569 2.949 -0.300 1.00 0.00 C ATOM 203 C SER A 16 -2.189 4.270 -0.970 1.00 0.00 C ATOM 204 O SER A 16 -1.011 4.605 -1.107 1.00 0.00 O ATOM 205 CB SER A 16 -2.546 3.105 1.225 1.00 0.00 C ATOM 206 OG SER A 16 -3.213 4.255 1.711 1.00 0.00 O ATOM 0 H SER A 16 -1.186 1.455 0.136 1.00 0.00 H new ATOM 0 HA SER A 16 -3.571 2.685 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.000 2.221 1.674 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.509 3.135 1.558 1.00 0.00 H new ATOM 0 HG SER A 16 -4.158 4.218 1.455 1.00 0.00 H new ATOM 212 N GLN A 17 -3.213 5.076 -1.254 1.00 0.00 N ATOM 213 CA GLN A 17 -3.147 6.466 -1.699 1.00 0.00 C ATOM 214 C GLN A 17 -2.260 7.370 -0.819 1.00 0.00 C ATOM 215 O GLN A 17 -1.805 8.411 -1.282 1.00 0.00 O ATOM 216 CB GLN A 17 -4.585 7.019 -1.792 1.00 0.00 C ATOM 217 CG GLN A 17 -5.335 7.170 -0.454 1.00 0.00 C ATOM 218 CD GLN A 17 -5.986 5.883 0.044 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.336 4.936 0.483 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.299 5.811 -0.003 1.00 0.00 N ATOM 0 H GLN A 17 -4.176 4.751 -1.173 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.665 6.474 -2.677 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.548 7.994 -2.278 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.165 6.362 -2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.637 7.528 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.104 7.934 -0.565 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.840 6.595 -0.367 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.776 4.971 0.324 1.00 0.00 H new ATOM 255 N GLY A 19 0.696 6.273 0.432 1.00 0.00 N ATOM 256 CA GLY A 19 2.080 5.858 0.162 1.00 0.00 C ATOM 257 C GLY A 19 2.541 4.592 0.892 1.00 0.00 C ATOM 258 O GLY A 19 3.746 4.354 0.975 1.00 0.00 O ATOM 0 HA2 GLY A 19 2.191 5.699 -0.911 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.746 6.677 0.434 1.00 0.00 H new ATOM 262 N TYR A 20 1.613 3.783 1.419 1.00 0.00 N ATOM 263 CA TYR A 20 1.895 2.646 2.306 1.00 0.00 C ATOM 264 C TYR A 20 1.265 1.333 1.814 1.00 0.00 C ATOM 265 O TYR A 20 0.122 1.329 1.369 1.00 0.00 O ATOM 266 CB TYR A 20 1.384 2.987 3.712 1.00 0.00 C ATOM 267 CG TYR A 20 2.292 3.920 4.480 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.275 5.311 4.252 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.189 3.372 5.410 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.194 6.147 4.914 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.090 4.206 6.085 1.00 0.00 C ATOM 272 CZ TYR A 20 4.119 5.589 5.822 1.00 0.00 C ATOM 273 OH TYR A 20 5.088 6.348 6.400 1.00 0.00 O ATOM 0 H TYR A 20 0.617 3.904 1.235 1.00 0.00 H new ATOM 0 HA TYR A 20 2.973 2.482 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.397 3.442 3.630 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.263 2.064 4.279 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.555 5.736 3.568 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.185 2.310 5.605 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.191 7.211 4.728 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.768 3.785 6.813 1.00 0.00 H new ATOM 0 HH TYR A 20 5.966 5.957 6.211 1.00 0.00 H new ATOM 283 N CYS A 21 1.981 0.213 1.942 1.00 0.00 N ATOM 284 CA CYS A 21 1.532 -1.131 1.571 1.00 0.00 C ATOM 285 C CYS A 21 0.701 -1.816 2.665 1.00 0.00 C ATOM 286 O CYS A 21 1.033 -1.723 3.847 1.00 0.00 O ATOM 287 CB CYS A 21 2.762 -2.000 1.291 1.00 0.00 C ATOM 288 SG CYS A 21 3.732 -1.469 -0.133 1.00 0.00 S ATOM 0 H CYS A 21 2.927 0.218 2.322 1.00 0.00 H new ATOM 0 HA CYS A 21 0.895 -1.023 0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.402 -1.999 2.173 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.438 -3.029 1.133 1.00 0.00 H new ATOM 293 N GLY A 22 -0.325 -2.573 2.261 1.00 0.00 N ATOM 294 CA GLY A 22 -1.120 -3.418 3.158 1.00 0.00 C ATOM 295 C GLY A 22 -2.357 -4.020 2.484 1.00 0.00 C ATOM 296 O GLY A 22 -2.452 -4.045 1.256 1.00 0.00 O ATOM 0 H GLY A 22 -0.630 -2.616 1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.493 -4.225 3.537 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.435 -2.827 4.018 1.00 0.00 H new ATOM 300 N LYS A 23 -3.304 -4.515 3.296 1.00 0.00 N ATOM 301 CA LYS A 23 -4.620 -5.026 2.878 1.00 0.00 C ATOM 302 C LYS A 23 -5.719 -4.543 3.832 1.00 0.00 C ATOM 303 O LYS A 23 -5.422 -4.022 4.906 1.00 0.00 O ATOM 304 CB LYS A 23 -4.594 -6.569 2.788 1.00 0.00 C ATOM 305 CG LYS A 23 -3.711 -7.119 1.652 1.00 0.00 C ATOM 306 CD LYS A 23 -4.277 -6.829 0.255 1.00 0.00 C ATOM 307 CE LYS A 23 -5.361 -7.836 -0.138 1.00 0.00 C ATOM 308 NZ LYS A 23 -6.446 -7.185 -0.902 1.00 0.00 N ATOM 0 H LYS A 23 -3.168 -4.573 4.305 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.847 -4.633 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.239 -6.971 3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.613 -6.931 2.649 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.715 -6.684 1.731 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.599 -8.196 1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.691 -5.821 0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.470 -6.858 -0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.920 -8.634 -0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.772 -8.300 0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.739 -7.804 -1.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.257 -7.013 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.106 -6.280 -1.285 1.00 0.00 H new ATOM 322 N GLY A 24 -6.983 -4.696 3.433 1.00 0.00 N ATOM 323 CA GLY A 24 -8.137 -4.182 4.174 1.00 0.00 C ATOM 324 C GLY A 24 -8.449 -2.705 3.866 1.00 0.00 C ATOM 325 O GLY A 24 -7.797 -2.101 3.006 1.00 0.00 O ATOM 0 H GLY A 24 -7.237 -5.186 2.576 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.012 -4.788 3.937 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.953 -4.292 5.243 1.00 0.00 H new ATOM 329 N PRO A 25 -9.450 -2.107 4.545 1.00 0.00 N ATOM 330 CA PRO A 25 -10.006 -0.785 4.235 1.00 0.00 C ATOM 331 C PRO A 25 -8.989 0.346 4.040 1.00 0.00 C ATOM 332 O PRO A 25 -9.137 1.149 3.123 1.00 0.00 O ATOM 333 CB PRO A 25 -10.981 -0.477 5.374 1.00 0.00 C ATOM 334 CG PRO A 25 -11.489 -1.864 5.760 1.00 0.00 C ATOM 335 CD PRO A 25 -10.252 -2.743 5.585 1.00 0.00 C ATOM 0 HA PRO A 25 -10.485 -0.830 3.257 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.486 0.020 6.208 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.791 0.176 5.049 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.859 -1.888 6.785 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.308 -2.187 5.118 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.692 -2.819 6.517 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.531 -3.757 5.297 1.00 0.00 H new ATOM 343 N LYS A 26 -7.931 0.383 4.860 1.00 0.00 N ATOM 344 CA LYS A 26 -6.857 1.390 4.805 1.00 0.00 C ATOM 345 C LYS A 26 -5.976 1.282 3.542 1.00 0.00 C ATOM 346 O LYS A 26 -5.161 2.173 3.312 1.00 0.00 O ATOM 347 CB LYS A 26 -6.004 1.289 6.095 1.00 0.00 C ATOM 348 CG LYS A 26 -5.705 2.621 6.815 1.00 0.00 C ATOM 349 CD LYS A 26 -4.708 3.567 6.125 1.00 0.00 C ATOM 350 CE LYS A 26 -3.314 2.943 5.950 1.00 0.00 C ATOM 351 NZ LYS A 26 -2.878 2.959 4.533 1.00 0.00 N ATOM 0 H LYS A 26 -7.792 -0.304 5.601 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.327 2.371 4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.516 0.628 6.794 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.056 0.814 5.843 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.646 3.155 6.948 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.325 2.392 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.099 3.849 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.620 4.483 6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.593 3.488 6.559 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.327 1.916 6.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.308 2.112 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.713 2.966 3.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.307 3.810 4.355 1.00 0.00 H new ATOM 365 N TYR A 27 -6.084 0.210 2.747 1.00 0.00 N ATOM 366 CA TYR A 27 -5.129 -0.107 1.677 1.00 0.00 C ATOM 367 C TYR A 27 -5.767 -0.613 0.380 1.00 0.00 C ATOM 368 O TYR A 27 -5.353 -0.201 -0.699 1.00 0.00 O ATOM 369 CB TYR A 27 -4.146 -1.169 2.182 1.00 0.00 C ATOM 370 CG TYR A 27 -3.335 -0.780 3.403 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.129 -0.083 3.234 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.741 -1.172 4.694 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.310 0.196 4.341 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.931 -0.885 5.810 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.701 -0.217 5.634 1.00 0.00 C ATOM 376 OH TYR A 27 -0.902 0.035 6.704 1.00 0.00 O ATOM 0 H TYR A 27 -6.842 -0.467 2.829 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.634 0.833 1.431 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.705 -2.076 2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.458 -1.416 1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.829 0.241 2.248 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.677 -1.694 4.828 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.380 0.727 4.203 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.251 -1.176 6.800 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.323 -0.316 7.516 1.00 0.00 H new ATOM 386 N CYS A 28 -6.722 -1.542 0.484 1.00 0.00 N ATOM 387 CA CYS A 28 -7.269 -2.294 -0.645 1.00 0.00 C ATOM 388 C CYS A 28 -8.772 -2.617 -0.522 1.00 0.00 C ATOM 389 O CYS A 28 -9.290 -3.428 -1.288 1.00 0.00 O ATOM 390 CB CYS A 28 -6.466 -3.588 -0.787 1.00 0.00 C ATOM 391 SG CYS A 28 -6.131 -4.017 -2.509 1.00 0.00 S ATOM 0 H CYS A 28 -7.145 -1.797 1.377 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.181 -1.663 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.522 -3.485 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.013 -4.404 -0.314 1.00 0.00 H new