USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ 125:sc= 0.0405 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -165:sc= 0 (180deg=-0.00274) USER MOD Single : A 25 THR OG1 : rot 11:sc= 0.995 USER MOD Single : A 30 TYR OH : rot 180:sc= -0.0371 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.419 4.450 -5.397 1.00 0.00 N ATOM 2 CA CYS A 1 -10.848 3.199 -4.834 1.00 0.00 C ATOM 3 C CYS A 1 -9.439 2.955 -5.365 1.00 0.00 C ATOM 4 O CYS A 1 -9.102 3.380 -6.475 1.00 0.00 O ATOM 5 CB CYS A 1 -11.749 2.007 -5.180 1.00 0.00 C ATOM 6 SG CYS A 1 -11.185 0.412 -4.492 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.330 4.241 -5.853 1.00 0.00 H new ATOM 0 H2 CYS A 1 -11.565 5.140 -4.633 1.00 0.00 H new ATOM 0 H3 CYS A 1 -10.763 4.846 -6.100 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.793 3.307 -3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.756 2.210 -4.816 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.814 1.919 -6.264 1.00 0.00 H new ATOM 13 N VAL A 2 -8.627 2.267 -4.557 1.00 0.00 N ATOM 14 CA VAL A 2 -7.248 1.940 -4.921 1.00 0.00 C ATOM 15 C VAL A 2 -7.031 0.432 -4.744 1.00 0.00 C ATOM 16 O VAL A 2 -6.526 -0.030 -3.713 1.00 0.00 O ATOM 17 CB VAL A 2 -6.202 2.757 -4.089 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.791 2.587 -4.652 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.561 4.240 -4.043 1.00 0.00 C ATOM 0 H VAL A 2 -8.906 1.923 -3.638 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.093 2.217 -5.964 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.225 2.361 -3.074 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.088 3.166 -4.053 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.512 1.534 -4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.766 2.940 -5.683 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.815 4.777 -3.458 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.584 4.640 -5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.541 4.363 -3.582 1.00 0.00 H new ATOM 29 N SER A 3 -7.445 -0.324 -5.765 1.00 0.00 N ATOM 30 CA SER A 3 -7.328 -1.787 -5.770 1.00 0.00 C ATOM 31 C SER A 3 -5.896 -2.257 -6.054 1.00 0.00 C ATOM 32 O SER A 3 -5.425 -3.218 -5.438 1.00 0.00 O ATOM 33 CB SER A 3 -8.282 -2.383 -6.809 1.00 0.00 C ATOM 34 OG SER A 3 -9.627 -2.043 -6.521 1.00 0.00 O ATOM 0 H SER A 3 -7.870 0.059 -6.610 1.00 0.00 H new ATOM 0 HA SER A 3 -7.596 -2.136 -4.773 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.016 -2.020 -7.802 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.174 -3.467 -6.827 1.00 0.00 H new ATOM 0 HG SER A 3 -10.216 -2.434 -7.200 1.00 0.00 H new ATOM 40 N SER A 4 -5.215 -1.573 -6.982 1.00 0.00 N ATOM 41 CA SER A 4 -3.840 -1.919 -7.353 1.00 0.00 C ATOM 42 C SER A 4 -2.978 -0.669 -7.502 1.00 0.00 C ATOM 43 O SER A 4 -3.306 0.234 -8.279 1.00 0.00 O ATOM 44 CB SER A 4 -3.822 -2.724 -8.659 1.00 0.00 C ATOM 45 OG SER A 4 -4.565 -3.923 -8.530 1.00 0.00 O ATOM 0 H SER A 4 -5.596 -0.775 -7.490 1.00 0.00 H new ATOM 0 HA SER A 4 -3.424 -2.530 -6.552 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.236 -2.121 -9.467 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.793 -2.958 -8.931 1.00 0.00 H new ATOM 0 HG SER A 4 -4.539 -4.417 -9.376 1.00 0.00 H new ATOM 51 N GLY A 5 -1.878 -0.628 -6.742 1.00 0.00 N ATOM 52 CA GLY A 5 -0.963 0.503 -6.794 1.00 0.00 C ATOM 53 C GLY A 5 -0.382 0.850 -5.436 1.00 0.00 C ATOM 54 O GLY A 5 -0.458 0.051 -4.497 1.00 0.00 O ATOM 0 H GLY A 5 -1.606 -1.363 -6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.151 0.276 -7.485 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.488 1.371 -7.193 1.00 0.00 H new ATOM 58 N ILE A 6 0.202 2.050 -5.342 1.00 0.00 N ATOM 59 CA ILE A 6 0.808 2.534 -4.098 1.00 0.00 C ATOM 60 C ILE A 6 -0.181 3.417 -3.337 1.00 0.00 C ATOM 61 O ILE A 6 -1.056 4.046 -3.940 1.00 0.00 O ATOM 62 CB ILE A 6 2.144 3.312 -4.373 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.192 2.406 -5.079 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.732 3.930 -3.090 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.494 1.075 -4.390 1.00 0.00 C ATOM 0 H ILE A 6 0.267 2.707 -6.119 1.00 0.00 H new ATOM 0 HA ILE A 6 1.053 1.667 -3.484 1.00 0.00 H new ATOM 0 HB ILE A 6 1.895 4.133 -5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.842 2.199 -6.090 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.123 2.965 -5.172 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.655 4.458 -3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.015 4.630 -2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.943 3.140 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.237 0.526 -4.969 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.881 1.263 -3.388 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.580 0.485 -4.321 1.00 0.00 H new ATOM 77 N VAL A 7 -0.024 3.453 -2.011 1.00 0.00 N ATOM 78 CA VAL A 7 -0.899 4.250 -1.151 1.00 0.00 C ATOM 79 C VAL A 7 -0.114 4.911 -0.023 1.00 0.00 C ATOM 80 O VAL A 7 0.814 4.316 0.528 1.00 0.00 O ATOM 81 CB VAL A 7 -2.075 3.414 -0.550 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.098 3.084 -1.626 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.591 2.129 0.132 1.00 0.00 C ATOM 0 H VAL A 7 0.701 2.939 -1.511 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.329 5.021 -1.791 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.544 4.031 0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.910 2.502 -1.190 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.498 4.008 -2.043 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.621 2.505 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.447 1.585 0.533 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.072 1.504 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.910 2.383 0.944 1.00 0.00 H new ATOM 93 N ASP A 8 -0.490 6.147 0.301 1.00 0.00 N ATOM 94 CA ASP A 8 0.145 6.896 1.387 1.00 0.00 C ATOM 95 C ASP A 8 -0.645 6.678 2.686 1.00 0.00 C ATOM 96 O ASP A 8 -0.367 7.303 3.717 1.00 0.00 O ATOM 97 CB ASP A 8 0.208 8.388 1.028 1.00 0.00 C ATOM 98 CG ASP A 8 1.306 9.127 1.776 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.030 9.639 2.881 1.00 0.00 O ATOM 100 OD2 ASP A 8 2.439 9.193 1.255 1.00 0.00 O ATOM 0 H ASP A 8 -1.236 6.654 -0.176 1.00 0.00 H new ATOM 0 HA ASP A 8 1.164 6.539 1.533 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.371 8.493 -0.045 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.753 8.852 1.251 1.00 0.00 H new ATOM 105 N ALA A 9 -1.626 5.760 2.612 1.00 0.00 N ATOM 106 CA ALA A 9 -2.502 5.425 3.743 1.00 0.00 C ATOM 107 C ALA A 9 -3.004 3.971 3.643 1.00 0.00 C ATOM 108 O ALA A 9 -2.374 3.136 2.987 1.00 0.00 O ATOM 109 CB ALA A 9 -3.674 6.413 3.804 1.00 0.00 C ATOM 0 H ALA A 9 -1.831 5.231 1.765 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.929 5.508 4.666 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.320 6.160 4.645 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.290 7.425 3.933 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.245 6.357 2.877 1.00 0.00 H new ATOM 115 N CYS A 10 -4.141 3.685 4.305 1.00 0.00 N ATOM 116 CA CYS A 10 -4.760 2.353 4.325 1.00 0.00 C ATOM 117 C CYS A 10 -6.267 2.495 4.537 1.00 0.00 C ATOM 118 O CYS A 10 -7.057 1.742 3.961 1.00 0.00 O ATOM 119 CB CYS A 10 -4.159 1.467 5.429 1.00 0.00 C ATOM 120 SG CYS A 10 -4.892 -0.203 5.531 1.00 0.00 S ATOM 0 H CYS A 10 -4.657 4.380 4.844 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.563 1.872 3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.087 1.371 5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.286 1.967 6.389 1.00 0.00 H new ATOM 125 N SER A 11 -6.649 3.478 5.376 1.00 0.00 N ATOM 126 CA SER A 11 -8.059 3.769 5.670 1.00 0.00 C ATOM 127 C SER A 11 -8.728 4.448 4.469 1.00 0.00 C ATOM 128 O SER A 11 -9.950 4.384 4.308 1.00 0.00 O ATOM 129 CB SER A 11 -8.167 4.663 6.910 1.00 0.00 C ATOM 130 OG SER A 11 -9.513 4.787 7.341 1.00 0.00 O ATOM 0 H SER A 11 -5.991 4.086 5.864 1.00 0.00 H new ATOM 0 HA SER A 11 -8.573 2.828 5.868 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.562 4.246 7.715 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.762 5.650 6.686 1.00 0.00 H new ATOM 0 HG SER A 11 -9.551 5.361 8.134 1.00 0.00 H new ATOM 136 N GLU A 12 -7.899 5.097 3.636 1.00 0.00 N ATOM 137 CA GLU A 12 -8.361 5.770 2.419 1.00 0.00 C ATOM 138 C GLU A 12 -8.410 4.779 1.255 1.00 0.00 C ATOM 139 O GLU A 12 -9.189 4.954 0.313 1.00 0.00 O ATOM 140 CB GLU A 12 -7.444 6.948 2.067 1.00 0.00 C ATOM 141 CG GLU A 12 -7.585 8.142 3.001 1.00 0.00 C ATOM 142 CD GLU A 12 -6.666 9.287 2.625 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.522 9.319 3.127 1.00 0.00 O ATOM 144 OE2 GLU A 12 -7.088 10.150 1.828 1.00 0.00 O ATOM 0 H GLU A 12 -6.893 5.168 3.789 1.00 0.00 H new ATOM 0 HA GLU A 12 -9.364 6.156 2.601 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.409 6.607 2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.658 7.270 1.048 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.618 8.490 2.987 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.369 7.828 4.022 1.00 0.00 H new ATOM 151 N CYS A 13 -7.562 3.735 1.337 1.00 0.00 N ATOM 152 CA CYS A 13 -7.507 2.678 0.317 1.00 0.00 C ATOM 153 C CYS A 13 -8.627 1.651 0.547 1.00 0.00 C ATOM 154 O CYS A 13 -9.276 1.663 1.599 1.00 0.00 O ATOM 155 CB CYS A 13 -6.137 1.986 0.345 1.00 0.00 C ATOM 156 SG CYS A 13 -5.865 0.831 -1.041 1.00 0.00 S ATOM 0 H CYS A 13 -6.904 3.604 2.105 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.651 3.133 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.356 2.746 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.035 1.442 1.284 1.00 0.00 H new ATOM 161 N CYS A 14 -8.847 0.765 -0.436 1.00 0.00 N ATOM 162 CA CYS A 14 -9.892 -0.266 -0.344 1.00 0.00 C ATOM 163 C CYS A 14 -9.409 -1.515 0.424 1.00 0.00 C ATOM 164 O CYS A 14 -9.944 -2.617 0.248 1.00 0.00 O ATOM 165 CB CYS A 14 -10.380 -0.634 -1.750 1.00 0.00 C ATOM 166 SG CYS A 14 -11.480 0.616 -2.495 1.00 0.00 S ATOM 0 H CYS A 14 -8.314 0.742 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.725 0.145 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.516 -0.778 -2.399 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.906 -1.587 -1.704 1.00 0.00 H new ATOM 171 N GLU A 15 -8.409 -1.316 1.293 1.00 0.00 N ATOM 172 CA GLU A 15 -7.847 -2.390 2.112 1.00 0.00 C ATOM 173 C GLU A 15 -7.972 -2.039 3.609 1.00 0.00 C ATOM 174 O GLU A 15 -7.233 -1.177 4.100 1.00 0.00 O ATOM 175 CB GLU A 15 -6.375 -2.634 1.738 1.00 0.00 C ATOM 176 CG GLU A 15 -6.185 -3.375 0.421 1.00 0.00 C ATOM 177 CD GLU A 15 -6.268 -4.883 0.579 1.00 0.00 C ATOM 178 OE1 GLU A 15 -7.370 -5.390 0.877 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.231 -5.556 0.406 1.00 0.00 O ATOM 0 H GLU A 15 -7.970 -0.408 1.445 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.407 -3.305 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.862 -1.674 1.680 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.898 -3.203 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -6.944 -3.046 -0.289 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.216 -3.111 -0.003 1.00 0.00 H new ATOM 186 N PRO A 16 -8.923 -2.678 4.369 1.00 0.00 N ATOM 187 CA PRO A 16 -9.113 -2.396 5.809 1.00 0.00 C ATOM 188 C PRO A 16 -7.971 -2.917 6.693 1.00 0.00 C ATOM 189 O PRO A 16 -7.472 -2.187 7.554 1.00 0.00 O ATOM 190 CB PRO A 16 -10.430 -3.113 6.161 1.00 0.00 C ATOM 191 CG PRO A 16 -11.040 -3.521 4.863 1.00 0.00 C ATOM 192 CD PRO A 16 -9.899 -3.688 3.901 1.00 0.00 C ATOM 0 HA PRO A 16 -9.132 -1.322 5.991 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -10.244 -3.981 6.794 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -11.097 -2.452 6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -11.599 -4.451 4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.742 -2.766 4.508 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.486 -4.696 3.935 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -10.208 -3.505 2.872 1.00 0.00 H new ATOM 200 N ASP A 17 -7.566 -4.177 6.472 1.00 0.00 N ATOM 201 CA ASP A 17 -6.486 -4.800 7.258 1.00 0.00 C ATOM 202 C ASP A 17 -5.512 -5.602 6.378 1.00 0.00 C ATOM 203 O ASP A 17 -4.483 -6.081 6.866 1.00 0.00 O ATOM 204 CB ASP A 17 -7.069 -5.699 8.373 1.00 0.00 C ATOM 205 CG ASP A 17 -8.084 -6.722 7.873 1.00 0.00 C ATOM 206 OD1 ASP A 17 -7.669 -7.846 7.521 1.00 0.00 O ATOM 207 OD2 ASP A 17 -9.289 -6.394 7.837 1.00 0.00 O ATOM 0 H ASP A 17 -7.968 -4.784 5.758 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.918 -3.990 7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.252 -6.224 8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.544 -5.068 9.124 1.00 0.00 H new ATOM 212 N LYS A 18 -5.838 -5.736 5.085 1.00 0.00 N ATOM 213 CA LYS A 18 -5.001 -6.486 4.138 1.00 0.00 C ATOM 214 C LYS A 18 -3.941 -5.588 3.471 1.00 0.00 C ATOM 215 O LYS A 18 -3.317 -5.982 2.478 1.00 0.00 O ATOM 216 CB LYS A 18 -5.883 -7.157 3.076 1.00 0.00 C ATOM 217 CG LYS A 18 -6.655 -8.364 3.590 1.00 0.00 C ATOM 218 CD LYS A 18 -7.500 -8.993 2.493 1.00 0.00 C ATOM 219 CE LYS A 18 -8.268 -10.200 3.004 1.00 0.00 C ATOM 220 NZ LYS A 18 -9.096 -10.826 1.937 1.00 0.00 N ATOM 0 H LYS A 18 -6.678 -5.333 4.670 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.467 -7.253 4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.590 -6.424 2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.256 -7.468 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.957 -9.104 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.297 -8.061 4.417 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.200 -8.254 2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.858 -9.293 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.567 -10.936 3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.910 -9.898 3.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.603 -11.646 2.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.783 -10.132 1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.481 -11.138 1.159 1.00 0.00 H new ATOM 234 N CYS A 19 -3.729 -4.389 4.038 1.00 0.00 N ATOM 235 CA CYS A 19 -2.745 -3.438 3.513 1.00 0.00 C ATOM 236 C CYS A 19 -1.389 -3.630 4.187 1.00 0.00 C ATOM 237 O CYS A 19 -1.312 -3.713 5.417 1.00 0.00 O ATOM 238 CB CYS A 19 -3.227 -1.993 3.718 1.00 0.00 C ATOM 239 SG CYS A 19 -3.296 -1.457 5.462 1.00 0.00 S ATOM 0 H CYS A 19 -4.230 -4.058 4.863 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.634 -3.627 2.445 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.565 -1.322 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.220 -1.889 3.280 1.00 0.00 H new ATOM 244 N ILE A 20 -0.327 -3.701 3.377 1.00 0.00 N ATOM 245 CA ILE A 20 1.031 -3.874 3.903 1.00 0.00 C ATOM 246 C ILE A 20 1.761 -2.533 3.974 1.00 0.00 C ATOM 247 O ILE A 20 1.411 -1.589 3.262 1.00 0.00 O ATOM 248 CB ILE A 20 1.877 -4.909 3.098 1.00 0.00 C ATOM 249 CG1 ILE A 20 1.819 -4.659 1.576 1.00 0.00 C ATOM 250 CG2 ILE A 20 1.412 -6.324 3.427 1.00 0.00 C ATOM 251 CD1 ILE A 20 3.110 -4.993 0.849 1.00 0.00 C ATOM 0 H ILE A 20 -0.381 -3.642 2.360 1.00 0.00 H new ATOM 0 HA ILE A 20 0.917 -4.277 4.909 1.00 0.00 H new ATOM 0 HB ILE A 20 2.918 -4.788 3.398 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.010 -5.252 1.151 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.574 -3.612 1.399 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.006 -7.043 2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.537 -6.509 4.494 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.361 -6.433 3.160 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.991 -4.791 -0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.920 -4.381 1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.347 -6.047 0.994 1.00 0.00 H new ATOM 263 N ILE A 21 2.783 -2.474 4.831 1.00 0.00 N ATOM 264 CA ILE A 21 3.577 -1.253 5.040 1.00 0.00 C ATOM 265 C ILE A 21 4.695 -1.142 3.992 1.00 0.00 C ATOM 266 O ILE A 21 5.018 -2.123 3.314 1.00 0.00 O ATOM 267 CB ILE A 21 4.195 -1.198 6.482 1.00 0.00 C ATOM 268 CG1 ILE A 21 3.243 -1.792 7.533 1.00 0.00 C ATOM 269 CG2 ILE A 21 4.548 0.234 6.880 1.00 0.00 C ATOM 270 CD1 ILE A 21 3.509 -3.251 7.842 1.00 0.00 C ATOM 0 H ILE A 21 3.085 -3.265 5.399 1.00 0.00 H new ATOM 0 HA ILE A 21 2.897 -0.408 4.930 1.00 0.00 H new ATOM 0 HB ILE A 21 5.104 -1.798 6.452 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.326 -1.214 8.453 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.217 -1.686 7.182 1.00 0.00 H new ATOM 0 HG21 ILE A 21 4.974 0.238 7.883 1.00 0.00 H new ATOM 0 HG22 ILE A 21 5.275 0.639 6.176 1.00 0.00 H new ATOM 0 HG23 ILE A 21 3.648 0.848 6.865 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.798 -3.600 8.591 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.397 -3.842 6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.524 -3.363 8.224 1.00 0.00 H new ATOM 282 N MET A 22 5.262 0.074 3.869 1.00 0.00 N ATOM 283 CA MET A 22 6.357 0.380 2.926 1.00 0.00 C ATOM 284 C MET A 22 7.469 -0.675 2.983 1.00 0.00 C ATOM 285 O MET A 22 8.224 -0.747 3.961 1.00 0.00 O ATOM 286 CB MET A 22 6.954 1.764 3.236 1.00 0.00 C ATOM 287 CG MET A 22 5.985 2.926 3.078 1.00 0.00 C ATOM 288 SD MET A 22 6.812 4.529 3.128 1.00 0.00 S ATOM 289 CE MET A 22 5.523 5.607 2.509 1.00 0.00 C ATOM 0 H MET A 22 4.971 0.878 4.425 1.00 0.00 H new ATOM 0 HA MET A 22 5.932 0.375 1.922 1.00 0.00 H new ATOM 0 HB2 MET A 22 7.332 1.761 4.258 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.809 1.930 2.581 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.453 2.825 2.132 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.238 2.882 3.870 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.955 6.568 2.231 1.00 0.00 H new ATOM 0 HE2 MET A 22 5.057 5.152 1.635 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.771 5.757 3.284 1.00 0.00 H new ATOM 299 N LEU A 23 7.543 -1.503 1.934 1.00 0.00 N ATOM 300 CA LEU A 23 8.539 -2.575 1.862 1.00 0.00 C ATOM 301 C LEU A 23 8.969 -2.888 0.411 1.00 0.00 C ATOM 302 O LEU A 23 10.172 -2.855 0.132 1.00 0.00 O ATOM 303 CB LEU A 23 7.999 -3.841 2.575 1.00 0.00 C ATOM 304 CG LEU A 23 8.502 -5.202 2.050 1.00 0.00 C ATOM 305 CD1 LEU A 23 9.840 -5.569 2.680 1.00 0.00 C ATOM 306 CD2 LEU A 23 7.472 -6.288 2.314 1.00 0.00 C ATOM 0 H LEU A 23 6.925 -1.450 1.125 1.00 0.00 H new ATOM 0 HA LEU A 23 9.436 -2.231 2.376 1.00 0.00 H new ATOM 0 HB2 LEU A 23 8.253 -3.770 3.633 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.911 -3.831 2.507 1.00 0.00 H new ATOM 0 HG LEU A 23 8.648 -5.117 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.172 -6.532 2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.579 -4.806 2.436 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.727 -5.632 3.762 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.843 -7.241 1.937 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.293 -6.367 3.386 1.00 0.00 H new ATOM 0 HD23 LEU A 23 6.540 -6.036 1.808 1.00 0.00 H new ATOM 318 N PRO A 24 8.027 -3.200 -0.550 1.00 0.00 N ATOM 319 CA PRO A 24 8.408 -3.545 -1.939 1.00 0.00 C ATOM 320 C PRO A 24 9.177 -2.426 -2.655 1.00 0.00 C ATOM 321 O PRO A 24 9.321 -1.326 -2.116 1.00 0.00 O ATOM 322 CB PRO A 24 7.062 -3.813 -2.630 1.00 0.00 C ATOM 323 CG PRO A 24 6.124 -4.127 -1.524 1.00 0.00 C ATOM 324 CD PRO A 24 6.549 -3.243 -0.393 1.00 0.00 C ATOM 0 HA PRO A 24 9.090 -4.395 -1.962 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.728 -2.944 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.137 -4.643 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.092 -3.929 -1.813 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.180 -5.179 -1.245 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.105 -2.250 -0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.256 -3.653 0.574 1.00 0.00 H new ATOM 332 N THR A 25 9.684 -2.731 -3.873 1.00 0.00 N ATOM 333 CA THR A 25 10.470 -1.786 -4.710 1.00 0.00 C ATOM 334 C THR A 25 11.694 -1.222 -3.959 1.00 0.00 C ATOM 335 O THR A 25 11.903 -1.534 -2.783 1.00 0.00 O ATOM 336 CB THR A 25 9.611 -0.613 -5.276 1.00 0.00 C ATOM 337 OG1 THR A 25 8.963 0.104 -4.219 1.00 0.00 O ATOM 338 CG2 THR A 25 8.567 -1.122 -6.263 1.00 0.00 C ATOM 0 H THR A 25 9.560 -3.645 -4.308 1.00 0.00 H new ATOM 0 HA THR A 25 10.821 -2.379 -5.555 1.00 0.00 H new ATOM 0 HB THR A 25 10.288 0.062 -5.799 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.326 -0.186 -3.356 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.984 -0.282 -6.641 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.065 -1.621 -7.094 1.00 0.00 H new ATOM 0 HG23 THR A 25 7.905 -1.827 -5.761 1.00 0.00 H new ATOM 346 N TRP A 26 12.505 -0.399 -4.649 1.00 0.00 N ATOM 347 CA TRP A 26 13.712 0.206 -4.047 1.00 0.00 C ATOM 348 C TRP A 26 13.372 1.213 -2.919 1.00 0.00 C ATOM 349 O TRP A 26 13.974 1.122 -1.845 1.00 0.00 O ATOM 350 CB TRP A 26 14.626 0.865 -5.114 1.00 0.00 C ATOM 351 CG TRP A 26 13.955 1.186 -6.428 1.00 0.00 C ATOM 352 CD1 TRP A 26 13.440 0.290 -7.321 1.00 0.00 C ATOM 353 CD2 TRP A 26 13.746 2.485 -6.998 1.00 0.00 C ATOM 354 NE1 TRP A 26 12.893 0.949 -8.386 1.00 0.00 N ATOM 355 CE2 TRP A 26 13.076 2.298 -8.222 1.00 0.00 C ATOM 356 CE3 TRP A 26 14.049 3.789 -6.590 1.00 0.00 C ATOM 357 CZ2 TRP A 26 12.706 3.362 -9.040 1.00 0.00 C ATOM 358 CZ3 TRP A 26 13.685 4.845 -7.404 1.00 0.00 C ATOM 359 CH2 TRP A 26 13.019 4.625 -8.617 1.00 0.00 C ATOM 0 H TRP A 26 12.348 -0.137 -5.622 1.00 0.00 H new ATOM 0 HA TRP A 26 14.265 -0.617 -3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.035 1.786 -4.699 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.468 0.201 -5.308 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.462 -0.783 -7.203 1.00 0.00 H new ATOM 0 HE1 TRP A 26 12.424 0.508 -9.177 1.00 0.00 H new ATOM 0 HE3 TRP A 26 14.559 3.967 -5.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 12.191 3.196 -9.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 13.917 5.855 -7.101 1.00 0.00 H new ATOM 0 HH2 TRP A 26 12.747 5.471 -9.231 1.00 0.00 H new ATOM 370 N PRO A 27 12.421 2.186 -3.115 1.00 0.00 N ATOM 371 CA PRO A 27 12.053 3.148 -2.064 1.00 0.00 C ATOM 372 C PRO A 27 10.924 2.620 -1.153 1.00 0.00 C ATOM 373 O PRO A 27 10.257 1.648 -1.522 1.00 0.00 O ATOM 374 CB PRO A 27 11.567 4.376 -2.856 1.00 0.00 C ATOM 375 CG PRO A 27 11.509 3.966 -4.303 1.00 0.00 C ATOM 376 CD PRO A 27 11.650 2.468 -4.342 1.00 0.00 C ATOM 0 HA PRO A 27 12.888 3.356 -1.395 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.586 4.698 -2.506 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.246 5.217 -2.720 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.567 4.276 -4.754 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.307 4.443 -4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.681 1.969 -4.336 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.175 2.133 -5.237 1.00 0.00 H new ATOM 384 N PRO A 28 10.679 3.239 0.049 1.00 0.00 N ATOM 385 CA PRO A 28 9.607 2.797 0.962 1.00 0.00 C ATOM 386 C PRO A 28 8.220 3.255 0.489 1.00 0.00 C ATOM 387 O PRO A 28 7.937 4.458 0.439 1.00 0.00 O ATOM 388 CB PRO A 28 9.968 3.456 2.309 1.00 0.00 C ATOM 389 CG PRO A 28 11.286 4.134 2.106 1.00 0.00 C ATOM 390 CD PRO A 28 11.410 4.385 0.632 1.00 0.00 C ATOM 0 HA PRO A 28 9.547 1.710 1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.204 4.174 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.032 2.710 3.102 1.00 0.00 H new ATOM 0 HG2 PRO A 28 11.332 5.069 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 28 12.104 3.508 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.966 5.338 0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.451 4.408 0.311 1.00 0.00 H new ATOM 398 N ARG A 29 7.368 2.282 0.124 1.00 0.00 N ATOM 399 CA ARG A 29 6.009 2.567 -0.363 1.00 0.00 C ATOM 400 C ARG A 29 5.028 1.448 0.009 1.00 0.00 C ATOM 401 O ARG A 29 5.368 0.264 -0.073 1.00 0.00 O ATOM 402 CB ARG A 29 6.017 2.758 -1.889 1.00 0.00 C ATOM 403 CG ARG A 29 6.603 4.091 -2.337 1.00 0.00 C ATOM 404 CD ARG A 29 6.791 4.146 -3.844 1.00 0.00 C ATOM 405 NE ARG A 29 7.513 5.353 -4.263 1.00 0.00 N ATOM 406 CZ ARG A 29 7.822 5.657 -5.533 1.00 0.00 C ATOM 407 NH1 ARG A 29 7.479 4.850 -6.536 1.00 0.00 N ATOM 408 NH2 ARG A 29 8.479 6.778 -5.796 1.00 0.00 N ATOM 0 H ARG A 29 7.598 1.289 0.157 1.00 0.00 H new ATOM 0 HA ARG A 29 5.676 3.486 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.588 1.949 -2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.996 2.677 -2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.945 4.901 -2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.562 4.250 -1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.338 3.263 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.817 4.118 -4.332 1.00 0.00 H new ATOM 0 HE ARG A 29 7.801 6.008 -3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.973 3.985 -6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.722 5.097 -7.495 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.746 7.403 -5.035 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.717 7.016 -6.759 1.00 0.00 H new ATOM 422 N TYR A 30 3.808 1.842 0.422 1.00 0.00 N ATOM 423 CA TYR A 30 2.732 0.900 0.789 1.00 0.00 C ATOM 424 C TYR A 30 2.122 0.272 -0.472 1.00 0.00 C ATOM 425 O TYR A 30 2.213 0.854 -1.558 1.00 0.00 O ATOM 426 CB TYR A 30 1.612 1.628 1.546 1.00 0.00 C ATOM 427 CG TYR A 30 1.938 2.036 2.966 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.533 1.254 4.039 1.00 0.00 C ATOM 429 CD2 TYR A 30 2.625 3.212 3.235 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.803 1.628 5.340 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.903 3.593 4.535 1.00 0.00 C ATOM 432 CZ TYR A 30 2.490 2.798 5.584 1.00 0.00 C ATOM 433 OH TYR A 30 2.761 3.177 6.878 1.00 0.00 O ATOM 0 H TYR A 30 3.540 2.822 0.511 1.00 0.00 H new ATOM 0 HA TYR A 30 3.169 0.128 1.422 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.340 2.521 0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.733 0.984 1.565 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.996 0.335 3.852 1.00 0.00 H new ATOM 0 HD2 TYR A 30 2.947 3.839 2.417 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.478 1.008 6.162 1.00 0.00 H new ATOM 0 HE2 TYR A 30 3.441 4.509 4.728 1.00 0.00 H new ATOM 0 HH TYR A 30 3.253 4.025 6.874 1.00 0.00 H new ATOM 443 N VAL A 31 1.500 -0.907 -0.328 1.00 0.00 N ATOM 444 CA VAL A 31 0.864 -1.590 -1.466 1.00 0.00 C ATOM 445 C VAL A 31 -0.480 -2.192 -1.037 1.00 0.00 C ATOM 446 O VAL A 31 -0.562 -2.891 -0.023 1.00 0.00 O ATOM 447 CB VAL A 31 1.774 -2.704 -2.086 1.00 0.00 C ATOM 448 CG1 VAL A 31 1.142 -3.324 -3.334 1.00 0.00 C ATOM 449 CG2 VAL A 31 3.158 -2.166 -2.439 1.00 0.00 C ATOM 0 H VAL A 31 1.423 -1.406 0.559 1.00 0.00 H new ATOM 0 HA VAL A 31 0.703 -0.838 -2.239 1.00 0.00 H new ATOM 0 HB VAL A 31 1.876 -3.476 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.804 -4.092 -3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.183 -3.772 -3.072 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.988 -2.550 -4.086 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.761 -2.967 -2.867 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.060 -1.358 -3.164 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.642 -1.788 -1.538 1.00 0.00 H new ATOM 459 N CYS A 32 -1.523 -1.904 -1.827 1.00 0.00 N ATOM 460 CA CYS A 32 -2.874 -2.408 -1.567 1.00 0.00 C ATOM 461 C CYS A 32 -3.138 -3.674 -2.381 1.00 0.00 C ATOM 462 O CYS A 32 -2.897 -3.702 -3.590 1.00 0.00 O ATOM 463 CB CYS A 32 -3.916 -1.337 -1.904 1.00 0.00 C ATOM 464 SG CYS A 32 -4.049 -0.002 -0.665 1.00 0.00 S ATOM 0 H CYS A 32 -1.453 -1.318 -2.659 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.953 -2.652 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.668 -0.897 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.890 -1.815 -2.012 1.00 0.00 H new ATOM 469 N SER A 33 -3.636 -4.714 -1.703 1.00 0.00 N ATOM 470 CA SER A 33 -3.925 -6.003 -2.345 1.00 0.00 C ATOM 471 C SER A 33 -5.425 -6.212 -2.578 1.00 0.00 C ATOM 472 O SER A 33 -5.882 -7.337 -2.809 1.00 0.00 O ATOM 473 CB SER A 33 -3.364 -7.135 -1.489 1.00 0.00 C ATOM 474 OG SER A 33 -1.947 -7.113 -1.471 1.00 0.00 O ATOM 0 H SER A 33 -3.848 -4.688 -0.706 1.00 0.00 H new ATOM 0 HA SER A 33 -3.445 -6.002 -3.324 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.744 -7.047 -0.471 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.710 -8.093 -1.877 1.00 0.00 H new ATOM 0 HG SER A 33 -1.615 -7.848 -0.914 1.00 0.00 H new ATOM 480 N VAL A 34 -6.167 -5.100 -2.535 1.00 0.00 N ATOM 481 CA VAL A 34 -7.641 -5.045 -2.732 1.00 0.00 C ATOM 482 C VAL A 34 -8.413 -6.069 -1.858 1.00 0.00 C ATOM 483 O VAL A 34 -8.240 -7.288 -2.059 1.00 0.00 O ATOM 484 CB VAL A 34 -8.047 -5.131 -4.254 1.00 0.00 C ATOM 485 CG1 VAL A 34 -7.836 -6.515 -4.872 1.00 0.00 C ATOM 486 CG2 VAL A 34 -9.488 -4.668 -4.468 1.00 0.00 C ATOM 487 OXT VAL A 34 -9.190 -5.624 -0.987 1.00 0.00 O ATOM 0 H VAL A 34 -5.759 -4.182 -2.358 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.950 -4.061 -2.379 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.370 -4.454 -4.775 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.137 -6.496 -5.919 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.783 -6.788 -4.802 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -8.437 -7.249 -4.335 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -9.739 -4.738 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.163 -5.301 -3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -9.591 -3.634 -4.139 1.00 0.00 H new