USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 16 SER OG : rot 22:sc= 0.246 USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= 1.2 (180deg=0.946) USER MOD Single : A 21 TYR OH : rot 125:sc= 1.18 USER MOD Single : A 24 SER OG : rot -59:sc= 1.02 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 0.96 USER MOD ----------------------------------------------------------------- ATOM 25 N CYS A 2 -10.387 -3.694 0.081 1.00 0.00 N ATOM 26 CA CYS A 2 -8.985 -3.602 0.437 1.00 0.00 C ATOM 27 C CYS A 2 -8.147 -3.252 -0.784 1.00 0.00 C ATOM 28 O CYS A 2 -8.573 -3.454 -1.922 1.00 0.00 O ATOM 29 CB CYS A 2 -8.495 -4.901 1.085 1.00 0.00 C ATOM 30 SG CYS A 2 -8.710 -6.395 0.066 1.00 0.00 S ATOM 0 HA CYS A 2 -8.872 -2.803 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.438 -4.793 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.025 -5.042 2.027 1.00 0.00 H new ATOM 35 N LEU A 3 -6.978 -2.698 -0.528 1.00 0.00 N ATOM 36 CA LEU A 3 -6.061 -2.283 -1.577 1.00 0.00 C ATOM 37 C LEU A 3 -5.178 -3.445 -2.027 1.00 0.00 C ATOM 38 O LEU A 3 -4.592 -4.138 -1.202 1.00 0.00 O ATOM 39 CB LEU A 3 -5.206 -1.134 -1.058 1.00 0.00 C ATOM 40 CG LEU A 3 -5.994 0.090 -0.597 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.055 1.157 -0.067 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.841 0.645 -1.734 1.00 0.00 C ATOM 0 H LEU A 3 -6.634 -2.521 0.416 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.635 -1.953 -2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.603 -1.495 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.515 -0.829 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.661 -0.217 0.209 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.633 2.022 0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.492 0.760 0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.364 1.457 -0.855 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.394 1.517 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.194 0.935 -2.562 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.542 -0.118 -2.071 1.00 0.00 H new ATOM 54 N ALA A 4 -5.094 -3.662 -3.331 1.00 0.00 N ATOM 55 CA ALA A 4 -4.297 -4.758 -3.877 1.00 0.00 C ATOM 56 C ALA A 4 -2.802 -4.428 -3.910 1.00 0.00 C ATOM 57 O ALA A 4 -2.346 -3.466 -3.281 1.00 0.00 O ATOM 58 CB ALA A 4 -4.796 -5.104 -5.273 1.00 0.00 C ATOM 0 H ALA A 4 -5.567 -3.095 -4.034 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.417 -5.618 -3.219 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.201 -5.922 -5.680 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.842 -5.407 -5.221 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.703 -4.231 -5.919 1.00 0.00 H new ATOM 64 N GLU A 5 -2.044 -5.239 -4.639 1.00 0.00 N ATOM 65 CA GLU A 5 -0.609 -5.057 -4.759 1.00 0.00 C ATOM 66 C GLU A 5 -0.272 -3.834 -5.598 1.00 0.00 C ATOM 67 O GLU A 5 -0.862 -3.595 -6.651 1.00 0.00 O ATOM 68 CB GLU A 5 0.077 -6.305 -5.339 1.00 0.00 C ATOM 69 CG GLU A 5 -0.611 -6.924 -6.551 1.00 0.00 C ATOM 70 CD GLU A 5 -1.685 -7.928 -6.170 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.756 -7.506 -5.693 1.00 0.00 O ATOM 72 OE2 GLU A 5 -1.443 -9.143 -6.318 1.00 0.00 O ATOM 0 H GLU A 5 -2.408 -6.037 -5.160 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.227 -4.899 -3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.098 -6.042 -5.616 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.144 -7.060 -4.555 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.057 -6.133 -7.153 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.135 -7.416 -7.174 1.00 0.00 H new ATOM 79 N ALA A 6 0.675 -3.062 -5.083 1.00 0.00 N ATOM 80 CA ALA A 6 1.141 -1.827 -5.707 1.00 0.00 C ATOM 81 C ALA A 6 0.017 -0.807 -5.780 1.00 0.00 C ATOM 82 O ALA A 6 -0.119 -0.082 -6.765 1.00 0.00 O ATOM 83 CB ALA A 6 1.728 -2.099 -7.089 1.00 0.00 C ATOM 0 H ALA A 6 1.150 -3.278 -4.206 1.00 0.00 H new ATOM 0 HA ALA A 6 1.935 -1.411 -5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.067 -1.162 -7.531 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.571 -2.784 -6.998 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.965 -2.546 -7.727 1.00 0.00 H new ATOM 89 N ALA A 7 -0.791 -0.758 -4.730 1.00 0.00 N ATOM 90 CA ALA A 7 -1.914 0.177 -4.693 1.00 0.00 C ATOM 91 C ALA A 7 -1.648 1.336 -3.744 1.00 0.00 C ATOM 92 O ALA A 7 -1.169 1.132 -2.638 1.00 0.00 O ATOM 93 CB ALA A 7 -3.192 -0.545 -4.297 1.00 0.00 C ATOM 0 H ALA A 7 -0.695 -1.345 -3.901 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.034 0.589 -5.695 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.019 0.165 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.407 -1.329 -5.023 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.068 -0.989 -3.309 1.00 0.00 H new ATOM 99 N ASP A 8 -1.972 2.546 -4.184 1.00 0.00 N ATOM 100 CA ASP A 8 -1.779 3.749 -3.369 1.00 0.00 C ATOM 101 C ASP A 8 -2.574 3.641 -2.071 1.00 0.00 C ATOM 102 O ASP A 8 -3.713 3.167 -2.073 1.00 0.00 O ATOM 103 CB ASP A 8 -2.219 4.990 -4.156 1.00 0.00 C ATOM 104 CG ASP A 8 -1.824 6.296 -3.486 1.00 0.00 C ATOM 105 OD1 ASP A 8 -2.314 6.579 -2.371 1.00 0.00 O ATOM 106 OD2 ASP A 8 -1.022 7.041 -4.083 1.00 0.00 O ATOM 0 H ASP A 8 -2.372 2.725 -5.105 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.721 3.842 -3.123 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.781 4.954 -5.153 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.301 4.967 -4.282 1.00 0.00 H new ATOM 111 N CYS A 9 -1.978 4.072 -0.968 1.00 0.00 N ATOM 112 CA CYS A 9 -2.645 4.012 0.321 1.00 0.00 C ATOM 113 C CYS A 9 -2.408 5.258 1.152 1.00 0.00 C ATOM 114 O CYS A 9 -1.354 5.893 1.089 1.00 0.00 O ATOM 115 CB CYS A 9 -2.214 2.778 1.114 1.00 0.00 C ATOM 116 SG CYS A 9 -0.449 2.352 0.959 1.00 0.00 S ATOM 0 H CYS A 9 -1.037 4.465 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.712 3.946 0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.443 2.941 2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.810 1.926 0.786 1.00 0.00 H new ATOM 200 N SER A 16 -7.680 -0.253 3.680 1.00 0.00 N ATOM 201 CA SER A 16 -6.753 -1.224 4.215 1.00 0.00 C ATOM 202 C SER A 16 -6.256 -2.106 3.084 1.00 0.00 C ATOM 203 O SER A 16 -7.019 -2.481 2.205 1.00 0.00 O ATOM 204 CB SER A 16 -7.414 -2.082 5.286 1.00 0.00 C ATOM 205 OG SER A 16 -8.143 -1.289 6.203 1.00 0.00 O ATOM 0 HA SER A 16 -5.918 -0.696 4.675 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.081 -2.804 4.816 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.653 -2.652 5.819 1.00 0.00 H new ATOM 0 HG SER A 16 -8.360 -0.427 5.790 1.00 0.00 H new ATOM 211 N CYS A 17 -4.984 -2.426 3.096 1.00 0.00 N ATOM 212 CA CYS A 17 -4.408 -3.259 2.051 1.00 0.00 C ATOM 213 C CYS A 17 -4.826 -4.717 2.239 1.00 0.00 C ATOM 214 O CYS A 17 -4.858 -5.220 3.373 1.00 0.00 O ATOM 215 CB CYS A 17 -2.882 -3.169 2.076 1.00 0.00 C ATOM 216 SG CYS A 17 -2.229 -1.476 2.236 1.00 0.00 S ATOM 0 H CYS A 17 -4.324 -2.126 3.813 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.776 -2.898 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.509 -3.769 2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.489 -3.612 1.161 1.00 0.00 H new ATOM 221 N CYS A 18 -5.115 -5.398 1.135 1.00 0.00 N ATOM 222 CA CYS A 18 -5.484 -6.804 1.167 1.00 0.00 C ATOM 223 C CYS A 18 -4.313 -7.581 1.722 1.00 0.00 C ATOM 224 O CYS A 18 -3.169 -7.195 1.524 1.00 0.00 O ATOM 225 CB CYS A 18 -5.817 -7.327 -0.237 1.00 0.00 C ATOM 226 SG CYS A 18 -7.080 -6.371 -1.142 1.00 0.00 S ATOM 0 H CYS A 18 -5.100 -4.992 0.200 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.371 -6.926 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.902 -7.341 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.157 -8.359 -0.152 1.00 0.00 H new ATOM 231 N LYS A 19 -4.580 -8.652 2.424 1.00 0.00 N ATOM 232 CA LYS A 19 -3.505 -9.433 2.988 1.00 0.00 C ATOM 233 C LYS A 19 -2.991 -10.437 1.965 1.00 0.00 C ATOM 234 O LYS A 19 -3.741 -10.902 1.111 1.00 0.00 O ATOM 235 CB LYS A 19 -3.957 -10.126 4.266 1.00 0.00 C ATOM 236 CG LYS A 19 -4.577 -9.175 5.280 1.00 0.00 C ATOM 237 CD LYS A 19 -3.581 -8.109 5.719 1.00 0.00 C ATOM 238 CE LYS A 19 -4.234 -7.056 6.601 1.00 0.00 C ATOM 239 NZ LYS A 19 -5.276 -6.283 5.870 1.00 0.00 N ATOM 0 H LYS A 19 -5.518 -9.001 2.618 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.684 -8.765 3.248 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.682 -10.900 4.014 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.102 -10.625 4.722 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.455 -8.698 4.845 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.917 -9.738 6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.760 -8.579 6.261 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.150 -7.630 4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.683 -7.538 7.469 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.471 -6.373 6.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.514 -5.426 6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.915 -6.014 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.128 -6.869 5.758 1.00 0.00 H new ATOM 253 N PRO A 20 -1.694 -10.757 2.030 1.00 0.00 N ATOM 254 CA PRO A 20 -0.798 -10.214 3.033 1.00 0.00 C ATOM 255 C PRO A 20 -0.008 -8.987 2.555 1.00 0.00 C ATOM 256 O PRO A 20 1.128 -8.776 2.978 1.00 0.00 O ATOM 257 CB PRO A 20 0.139 -11.393 3.276 1.00 0.00 C ATOM 258 CG PRO A 20 0.228 -12.095 1.952 1.00 0.00 C ATOM 259 CD PRO A 20 -0.995 -11.701 1.149 1.00 0.00 C ATOM 0 HA PRO A 20 -1.330 -9.851 3.912 1.00 0.00 H new ATOM 0 HB2 PRO A 20 1.120 -11.056 3.611 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.251 -12.055 4.049 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.140 -11.811 1.427 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.264 -13.175 2.092 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.721 -11.238 0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.616 -12.565 0.913 1.00 0.00 H new ATOM 267 N TYR A 21 -0.608 -8.175 1.689 1.00 0.00 N ATOM 268 CA TYR A 21 0.058 -6.974 1.188 1.00 0.00 C ATOM 269 C TYR A 21 0.057 -5.896 2.265 1.00 0.00 C ATOM 270 O TYR A 21 -0.882 -5.800 3.063 1.00 0.00 O ATOM 271 CB TYR A 21 -0.606 -6.448 -0.094 1.00 0.00 C ATOM 272 CG TYR A 21 -0.931 -7.523 -1.113 1.00 0.00 C ATOM 273 CD1 TYR A 21 -2.149 -8.194 -1.094 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.020 -7.861 -2.101 1.00 0.00 C ATOM 275 CE1 TYR A 21 -2.444 -9.170 -2.028 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.306 -8.834 -3.037 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.517 -9.485 -2.998 1.00 0.00 C ATOM 278 OH TYR A 21 -1.801 -10.454 -3.931 1.00 0.00 O ATOM 0 H TYR A 21 -1.548 -8.324 1.321 1.00 0.00 H new ATOM 0 HA TYR A 21 1.086 -7.238 0.939 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.525 -5.928 0.174 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.053 -5.713 -0.556 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.878 -7.948 -0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.932 -7.353 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -3.394 -9.682 -1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.419 -9.084 -3.798 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.686 -10.085 -4.831 1.00 0.00 H new ATOM 288 N LEU A 22 1.117 -5.105 2.307 1.00 0.00 N ATOM 289 CA LEU A 22 1.240 -4.061 3.313 1.00 0.00 C ATOM 290 C LEU A 22 1.560 -2.705 2.687 1.00 0.00 C ATOM 291 O LEU A 22 2.351 -2.615 1.744 1.00 0.00 O ATOM 292 CB LEU A 22 2.329 -4.449 4.317 1.00 0.00 C ATOM 293 CG LEU A 22 2.592 -3.435 5.433 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.371 -3.296 6.331 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.811 -3.843 6.245 1.00 0.00 C ATOM 0 H LEU A 22 1.902 -5.165 1.659 1.00 0.00 H new ATOM 0 HA LEU A 22 0.282 -3.966 3.824 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.056 -5.401 4.773 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.259 -4.612 3.772 1.00 0.00 H new ATOM 0 HG LEU A 22 2.791 -2.465 4.977 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.579 -2.571 7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.521 -2.956 5.739 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.138 -4.261 6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.984 -3.111 7.034 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.640 -4.823 6.690 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.684 -3.887 5.594 1.00 0.00 H new ATOM 307 N CYS A 23 0.944 -1.658 3.227 1.00 0.00 N ATOM 308 CA CYS A 23 1.155 -0.294 2.755 1.00 0.00 C ATOM 309 C CYS A 23 2.572 0.154 3.087 1.00 0.00 C ATOM 310 O CYS A 23 2.978 0.136 4.249 1.00 0.00 O ATOM 311 CB CYS A 23 0.137 0.649 3.406 1.00 0.00 C ATOM 312 SG CYS A 23 0.254 2.385 2.863 1.00 0.00 S ATOM 0 H CYS A 23 0.286 -1.731 4.003 1.00 0.00 H new ATOM 0 HA CYS A 23 1.019 -0.265 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.867 0.282 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.266 0.611 4.488 1.00 0.00 H new ATOM 317 N SER A 24 3.329 0.542 2.073 1.00 0.00 N ATOM 318 CA SER A 24 4.694 0.976 2.293 1.00 0.00 C ATOM 319 C SER A 24 4.802 2.497 2.265 1.00 0.00 C ATOM 320 O SER A 24 4.420 3.146 1.288 1.00 0.00 O ATOM 321 CB SER A 24 5.642 0.344 1.263 1.00 0.00 C ATOM 322 OG SER A 24 5.264 0.664 -0.067 1.00 0.00 O ATOM 0 H SER A 24 3.023 0.565 1.100 1.00 0.00 H new ATOM 0 HA SER A 24 4.994 0.638 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.659 0.690 1.445 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.646 -0.739 1.389 1.00 0.00 H new ATOM 0 HG SER A 24 4.351 0.350 -0.232 1.00 0.00 H new ATOM 328 N CYS A 25 5.340 3.042 3.345 1.00 0.00 N ATOM 329 CA CYS A 25 5.544 4.476 3.490 1.00 0.00 C ATOM 330 C CYS A 25 7.035 4.738 3.670 1.00 0.00 C ATOM 331 O CYS A 25 7.478 5.142 4.745 1.00 0.00 O ATOM 332 CB CYS A 25 4.774 5.025 4.697 1.00 0.00 C ATOM 333 SG CYS A 25 2.977 5.175 4.451 1.00 0.00 S ATOM 0 H CYS A 25 5.650 2.499 4.151 1.00 0.00 H new ATOM 0 HA CYS A 25 5.172 4.980 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.956 4.375 5.553 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.175 6.006 4.951 1.00 0.00 H new ATOM 338 N ILE A 26 7.808 4.460 2.625 1.00 0.00 N ATOM 339 CA ILE A 26 9.267 4.619 2.657 1.00 0.00 C ATOM 340 C ILE A 26 9.715 6.082 2.680 1.00 0.00 C ATOM 341 O ILE A 26 10.636 6.461 1.961 1.00 0.00 O ATOM 342 CB ILE A 26 9.928 3.910 1.459 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.230 4.297 0.148 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.901 2.404 1.664 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.890 3.724 -1.088 1.00 0.00 C ATOM 0 H ILE A 26 7.448 4.119 1.734 1.00 0.00 H new ATOM 0 HA ILE A 26 9.591 4.158 3.590 1.00 0.00 H new ATOM 0 HB ILE A 26 10.967 4.231 1.392 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.194 3.959 0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.208 5.384 0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.370 1.912 0.812 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.445 2.151 2.574 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.868 2.067 1.753 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.340 4.041 -1.974 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.918 4.082 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.888 2.636 -1.030 1.00 0.00 H new ATOM 357 N PHE A 27 9.074 6.885 3.526 1.00 0.00 N ATOM 358 CA PHE A 27 9.401 8.305 3.682 1.00 0.00 C ATOM 359 C PHE A 27 9.240 9.075 2.372 1.00 0.00 C ATOM 360 O PHE A 27 9.802 10.156 2.204 1.00 0.00 O ATOM 361 CB PHE A 27 10.826 8.476 4.224 1.00 0.00 C ATOM 362 CG PHE A 27 10.976 8.143 5.685 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.582 6.910 6.182 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.518 9.069 6.562 1.00 0.00 C ATOM 365 CE1 PHE A 27 10.725 6.607 7.523 1.00 0.00 C ATOM 366 CE2 PHE A 27 11.664 8.773 7.904 1.00 0.00 C ATOM 367 CZ PHE A 27 11.266 7.541 8.385 1.00 0.00 C ATOM 0 H PHE A 27 8.311 6.571 4.125 1.00 0.00 H new ATOM 0 HA PHE A 27 8.695 8.721 4.400 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.500 7.842 3.648 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.142 9.507 4.064 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.158 6.177 5.512 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.830 10.034 6.192 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.414 5.642 7.896 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.089 9.504 8.576 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.378 7.308 9.434 1.00 0.00 H new ATOM 377 N PHE A 28 8.454 8.525 1.460 1.00 0.00 N ATOM 378 CA PHE A 28 8.204 9.163 0.179 1.00 0.00 C ATOM 379 C PHE A 28 6.728 9.099 -0.157 1.00 0.00 C ATOM 380 O PHE A 28 6.069 8.081 0.063 1.00 0.00 O ATOM 381 CB PHE A 28 9.007 8.510 -0.953 1.00 0.00 C ATOM 382 CG PHE A 28 10.448 8.946 -1.037 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.370 8.559 -0.079 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.874 9.749 -2.083 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.689 8.963 -0.161 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.192 10.156 -2.172 1.00 0.00 C ATOM 387 CZ PHE A 28 13.101 9.763 -1.208 1.00 0.00 C ATOM 0 H PHE A 28 7.976 7.633 1.585 1.00 0.00 H new ATOM 0 HA PHE A 28 8.523 10.201 0.268 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.976 7.428 -0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.518 8.733 -1.902 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.054 7.933 0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.167 10.061 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.397 8.653 0.593 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.511 10.780 -2.994 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.131 10.081 -1.274 1.00 0.00 H new ATOM 397 N TYR A 29 6.224 10.188 -0.696 1.00 0.00 N ATOM 398 CA TYR A 29 4.830 10.285 -1.088 1.00 0.00 C ATOM 399 C TYR A 29 4.680 9.841 -2.540 1.00 0.00 C ATOM 400 O TYR A 29 5.475 10.238 -3.392 1.00 0.00 O ATOM 401 CB TYR A 29 4.340 11.730 -0.921 1.00 0.00 C ATOM 402 CG TYR A 29 2.861 11.917 -1.182 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.908 11.350 -0.344 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.418 12.658 -2.271 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.557 11.515 -0.584 1.00 0.00 C ATOM 406 CE2 TYR A 29 1.069 12.829 -2.516 1.00 0.00 C ATOM 407 CZ TYR A 29 0.143 12.256 -1.672 1.00 0.00 C ATOM 408 OH TYR A 29 -1.200 12.423 -1.915 1.00 0.00 O ATOM 0 H TYR A 29 6.767 11.032 -0.876 1.00 0.00 H new ATOM 0 HA TYR A 29 4.227 9.637 -0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.564 12.063 0.093 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.901 12.373 -1.599 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.229 10.771 0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.140 13.108 -2.937 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.171 11.067 0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.742 13.410 -3.366 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.321 12.971 -2.718 1.00 0.00 H new ATOM 418 N PRO A 30 3.672 9.015 -2.851 1.00 0.00 N ATOM 419 CA PRO A 30 2.700 8.511 -1.895 1.00 0.00 C ATOM 420 C PRO A 30 3.017 7.095 -1.403 1.00 0.00 C ATOM 421 O PRO A 30 3.863 6.398 -1.970 1.00 0.00 O ATOM 422 CB PRO A 30 1.427 8.505 -2.737 1.00 0.00 C ATOM 423 CG PRO A 30 1.884 8.272 -4.151 1.00 0.00 C ATOM 424 CD PRO A 30 3.380 8.499 -4.189 1.00 0.00 C ATOM 0 HA PRO A 30 2.657 9.107 -0.984 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.744 7.721 -2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.893 9.451 -2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.642 7.258 -4.470 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.376 8.951 -4.835 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.923 7.576 -4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.660 9.211 -4.965 1.00 0.00 H new ATOM 432 N CYS A 31 2.310 6.668 -0.367 1.00 0.00 N ATOM 433 CA CYS A 31 2.487 5.330 0.173 1.00 0.00 C ATOM 434 C CYS A 31 1.736 4.340 -0.704 1.00 0.00 C ATOM 435 O CYS A 31 0.745 4.701 -1.335 1.00 0.00 O ATOM 436 CB CYS A 31 1.966 5.245 1.608 1.00 0.00 C ATOM 437 SG CYS A 31 2.812 6.336 2.793 1.00 0.00 S ATOM 0 H CYS A 31 1.609 7.229 0.116 1.00 0.00 H new ATOM 0 HA CYS A 31 3.551 5.092 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.903 5.486 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.059 4.215 1.953 1.00 0.00 H new ATOM 442 N SER A 32 2.197 3.103 -0.766 1.00 0.00 N ATOM 443 CA SER A 32 1.525 2.115 -1.597 1.00 0.00 C ATOM 444 C SER A 32 1.676 0.698 -1.052 1.00 0.00 C ATOM 445 O SER A 32 2.771 0.281 -0.677 1.00 0.00 O ATOM 446 CB SER A 32 2.069 2.199 -3.026 1.00 0.00 C ATOM 447 OG SER A 32 3.475 2.402 -3.023 1.00 0.00 O ATOM 0 H SER A 32 3.016 2.762 -0.263 1.00 0.00 H new ATOM 0 HA SER A 32 0.459 2.342 -1.591 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.831 1.281 -3.564 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.581 3.016 -3.558 1.00 0.00 H new ATOM 0 HG SER A 32 3.675 3.309 -3.337 1.00 0.00 H new ATOM 453 N CYS A 33 0.572 -0.040 -1.023 1.00 0.00 N ATOM 454 CA CYS A 33 0.578 -1.412 -0.552 1.00 0.00 C ATOM 455 C CYS A 33 1.369 -2.246 -1.529 1.00 0.00 C ATOM 456 O CYS A 33 1.144 -2.164 -2.738 1.00 0.00 O ATOM 457 CB CYS A 33 -0.842 -1.976 -0.430 1.00 0.00 C ATOM 458 SG CYS A 33 -2.048 -0.832 0.319 1.00 0.00 S ATOM 0 H CYS A 33 -0.343 0.296 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 33 1.029 -1.440 0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.194 -2.257 -1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.807 -2.888 0.166 1.00 0.00 H new ATOM 463 N ARG A 34 2.301 -3.021 -1.005 1.00 0.00 N ATOM 464 CA ARG A 34 3.153 -3.869 -1.816 1.00 0.00 C ATOM 465 C ARG A 34 2.964 -5.322 -1.417 1.00 0.00 C ATOM 466 O ARG A 34 2.565 -5.609 -0.285 1.00 0.00 O ATOM 467 CB ARG A 34 4.621 -3.473 -1.638 1.00 0.00 C ATOM 468 CG ARG A 34 4.911 -2.030 -2.008 1.00 0.00 C ATOM 469 CD ARG A 34 4.834 -1.820 -3.508 1.00 0.00 C ATOM 470 NE ARG A 34 4.699 -0.406 -3.858 1.00 0.00 N ATOM 471 CZ ARG A 34 4.700 0.058 -5.107 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.899 -0.769 -6.129 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.507 1.351 -5.330 1.00 0.00 N ATOM 0 H ARG A 34 2.488 -3.080 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 34 2.877 -3.743 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.910 -3.638 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.242 -4.128 -2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.197 -1.374 -1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.903 -1.753 -1.650 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.730 -2.225 -3.977 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.986 -2.375 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 34 4.598 0.267 -3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.052 -1.763 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.899 -0.409 -7.084 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.358 1.987 -4.547 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.507 1.709 -6.285 1.00 0.00 H new ATOM 487 N PRO A 35 3.263 -6.253 -2.333 1.00 0.00 N ATOM 488 CA PRO A 35 3.144 -7.685 -2.064 1.00 0.00 C ATOM 489 C PRO A 35 4.072 -8.092 -0.933 1.00 0.00 C ATOM 490 O PRO A 35 5.120 -7.476 -0.735 1.00 0.00 O ATOM 491 CB PRO A 35 3.555 -8.351 -3.381 1.00 0.00 C ATOM 492 CG PRO A 35 4.315 -7.311 -4.130 1.00 0.00 C ATOM 493 CD PRO A 35 3.763 -5.985 -3.688 1.00 0.00 C ATOM 0 HA PRO A 35 2.140 -7.974 -1.752 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.170 -9.233 -3.200 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.682 -8.681 -3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.382 -7.379 -3.916 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.197 -7.442 -5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.531 -5.212 -3.686 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.967 -5.642 -4.349 1.00 0.00 H new