USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 : X 1 ARG N :NH3+ 140:sc= 0.0161 (180deg=0) USER MOD Single : X 8 TYR OH : rot 180:sc= 0 USER MOD Single : X 11 TYR OH : rot 180:sc= 0 USER MOD Single : X 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG X 1 21.891 5.226 -1.350 1.00 0.00 N ATOM 2 CA ARG X 1 21.439 4.548 -2.606 1.00 0.00 C ATOM 3 C ARG X 1 21.247 3.045 -2.356 1.00 0.00 C ATOM 4 O ARG X 1 22.016 2.439 -1.632 1.00 0.00 O ATOM 5 CB ARG X 1 22.552 4.781 -3.636 1.00 0.00 C ATOM 6 CG ARG X 1 22.246 6.040 -4.453 1.00 0.00 C ATOM 7 CD ARG X 1 23.347 6.259 -5.497 1.00 0.00 C ATOM 8 NE ARG X 1 24.461 6.930 -4.763 1.00 0.00 N ATOM 9 CZ ARG X 1 24.739 8.186 -4.996 1.00 0.00 C ATOM 10 NH1 ARG X 1 25.535 8.502 -5.985 1.00 0.00 N ATOM 11 NH2 ARG X 1 24.220 9.120 -4.239 1.00 0.00 N ATOM 0 H1 ARG X 1 22.613 5.938 -1.580 1.00 0.00 H new ATOM 0 H2 ARG X 1 21.079 5.691 -0.895 1.00 0.00 H new ATOM 0 H3 ARG X 1 22.295 4.521 -0.701 1.00 0.00 H new ATOM 0 HA ARG X 1 20.485 4.943 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG X 1 23.512 4.889 -3.130 1.00 0.00 H new ATOM 0 HB3 ARG X 1 22.635 3.918 -4.297 1.00 0.00 H new ATOM 0 HG2 ARG X 1 21.279 5.939 -4.946 1.00 0.00 H new ATOM 0 HG3 ARG X 1 22.179 6.906 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG X 1 23.674 5.313 -5.928 1.00 0.00 H new ATOM 0 HD3 ARG X 1 22.990 6.878 -6.321 1.00 0.00 H new ATOM 0 HE ARG X 1 25.006 6.407 -4.078 1.00 0.00 H new ATOM 0 HH11 ARG X 1 25.936 7.770 -6.571 1.00 0.00 H new ATOM 0 HH12 ARG X 1 25.754 9.481 -6.170 1.00 0.00 H new ATOM 0 HH21 ARG X 1 23.600 8.867 -3.469 1.00 0.00 H new ATOM 0 HH22 ARG X 1 24.436 10.101 -4.419 1.00 0.00 H new ATOM 27 N LEU X 2 20.229 2.461 -2.956 1.00 0.00 N ATOM 28 CA LEU X 2 19.930 0.997 -2.796 1.00 0.00 C ATOM 29 C LEU X 2 19.574 0.668 -1.335 1.00 0.00 C ATOM 30 O LEU X 2 20.439 0.512 -0.490 1.00 0.00 O ATOM 31 CB LEU X 2 21.187 0.239 -3.258 1.00 0.00 C ATOM 32 CG LEU X 2 20.786 -1.037 -4.007 1.00 0.00 C ATOM 33 CD1 LEU X 2 21.994 -1.578 -4.778 1.00 0.00 C ATOM 34 CD2 LEU X 2 20.310 -2.098 -3.008 1.00 0.00 C ATOM 0 H LEU X 2 19.577 2.954 -3.566 1.00 0.00 H new ATOM 0 HA LEU X 2 19.067 0.702 -3.393 1.00 0.00 H new ATOM 0 HB2 LEU X 2 21.788 0.877 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU X 2 21.806 -0.014 -2.397 1.00 0.00 H new ATOM 0 HG LEU X 2 19.979 -0.805 -4.702 1.00 0.00 H new ATOM 0 HD11 LEU X 2 21.709 -2.485 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU X 2 22.334 -0.829 -5.493 1.00 0.00 H new ATOM 0 HD13 LEU X 2 22.799 -1.805 -4.080 1.00 0.00 H new ATOM 0 HD21 LEU X 2 20.026 -3.003 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU X 2 21.115 -2.328 -2.310 1.00 0.00 H new ATOM 0 HD23 LEU X 2 19.450 -1.719 -2.457 1.00 0.00 H new ATOM 46 N VAL X 3 18.298 0.564 -1.041 1.00 0.00 N ATOM 47 CA VAL X 3 17.853 0.246 0.362 1.00 0.00 C ATOM 48 C VAL X 3 18.281 -1.179 0.764 1.00 0.00 C ATOM 49 O VAL X 3 18.484 -2.020 -0.093 1.00 0.00 O ATOM 50 CB VAL X 3 16.318 0.378 0.393 1.00 0.00 C ATOM 51 CG1 VAL X 3 15.915 1.839 0.173 1.00 0.00 C ATOM 52 CG2 VAL X 3 15.666 -0.498 -0.689 1.00 0.00 C ATOM 0 H VAL X 3 17.540 0.686 -1.713 1.00 0.00 H new ATOM 0 HA VAL X 3 18.315 0.931 1.073 1.00 0.00 H new ATOM 0 HB VAL X 3 15.970 0.042 1.370 1.00 0.00 H new ATOM 0 HG11 VAL X 3 14.829 1.924 0.196 1.00 0.00 H new ATOM 0 HG12 VAL X 3 16.344 2.458 0.961 1.00 0.00 H new ATOM 0 HG13 VAL X 3 16.285 2.177 -0.795 1.00 0.00 H new ATOM 0 HG21 VAL X 3 14.583 -0.385 -0.644 1.00 0.00 H new ATOM 0 HG22 VAL X 3 16.023 -0.189 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL X 3 15.930 -1.542 -0.520 1.00 0.00 H new ATOM 62 N PRO X 4 18.406 -1.404 2.057 1.00 0.00 N ATOM 63 CA PRO X 4 18.815 -2.737 2.580 1.00 0.00 C ATOM 64 C PRO X 4 17.592 -3.643 2.841 1.00 0.00 C ATOM 65 O PRO X 4 17.575 -4.400 3.797 1.00 0.00 O ATOM 66 CB PRO X 4 19.520 -2.375 3.887 1.00 0.00 C ATOM 67 CG PRO X 4 18.944 -1.059 4.319 1.00 0.00 C ATOM 68 CD PRO X 4 18.191 -0.459 3.160 1.00 0.00 C ATOM 0 HA PRO X 4 19.439 -3.299 1.886 1.00 0.00 H new ATOM 0 HB2 PRO X 4 19.354 -3.141 4.645 1.00 0.00 H new ATOM 0 HB3 PRO X 4 20.598 -2.300 3.741 1.00 0.00 H new ATOM 0 HG2 PRO X 4 18.278 -1.199 5.171 1.00 0.00 H new ATOM 0 HG3 PRO X 4 19.738 -0.386 4.643 1.00 0.00 H new ATOM 0 HD2 PRO X 4 17.131 -0.350 3.389 1.00 0.00 H new ATOM 0 HD3 PRO X 4 18.568 0.533 2.912 1.00 0.00 H new ATOM 76 N GLY X 5 16.572 -3.577 2.012 1.00 0.00 N ATOM 77 CA GLY X 5 15.363 -4.433 2.222 1.00 0.00 C ATOM 78 C GLY X 5 14.282 -3.666 3.001 1.00 0.00 C ATOM 79 O GLY X 5 13.108 -3.821 2.722 1.00 0.00 O ATOM 0 H GLY X 5 16.528 -2.964 1.198 1.00 0.00 H new ATOM 0 HA2 GLY X 5 14.966 -4.753 1.259 1.00 0.00 H new ATOM 0 HA3 GLY X 5 15.640 -5.335 2.768 1.00 0.00 H new ATOM 83 N ALA X 6 14.669 -2.854 3.968 1.00 0.00 N ATOM 84 CA ALA X 6 13.682 -2.067 4.789 1.00 0.00 C ATOM 85 C ALA X 6 12.643 -1.353 3.914 1.00 0.00 C ATOM 86 O ALA X 6 11.452 -1.481 4.133 1.00 0.00 O ATOM 87 CB ALA X 6 14.520 -1.049 5.570 1.00 0.00 C ATOM 0 H ALA X 6 15.644 -2.702 4.226 1.00 0.00 H new ATOM 0 HA ALA X 6 13.113 -2.725 5.446 1.00 0.00 H new ATOM 0 HB1 ALA X 6 13.865 -0.439 6.192 1.00 0.00 H new ATOM 0 HB2 ALA X 6 15.235 -1.575 6.203 1.00 0.00 H new ATOM 0 HB3 ALA X 6 15.058 -0.408 4.871 1.00 0.00 H new ATOM 93 N ALA X 7 13.090 -0.616 2.932 1.00 0.00 N ATOM 94 CA ALA X 7 12.144 0.111 2.024 1.00 0.00 C ATOM 95 C ALA X 7 11.991 -0.638 0.686 1.00 0.00 C ATOM 96 O ALA X 7 11.744 -0.035 -0.343 1.00 0.00 O ATOM 97 CB ALA X 7 12.764 1.499 1.818 1.00 0.00 C ATOM 0 H ALA X 7 14.078 -0.483 2.715 1.00 0.00 H new ATOM 0 HA ALA X 7 11.143 0.182 2.449 1.00 0.00 H new ATOM 0 HB1 ALA X 7 12.125 2.089 1.162 1.00 0.00 H new ATOM 0 HB2 ALA X 7 12.859 2.002 2.781 1.00 0.00 H new ATOM 0 HB3 ALA X 7 13.750 1.394 1.365 1.00 0.00 H new ATOM 103 N TYR X 8 12.131 -1.944 0.693 1.00 0.00 N ATOM 104 CA TYR X 8 11.990 -2.741 -0.563 1.00 0.00 C ATOM 105 C TYR X 8 10.711 -3.571 -0.467 1.00 0.00 C ATOM 106 O TYR X 8 9.809 -3.425 -1.268 1.00 0.00 O ATOM 107 CB TYR X 8 13.240 -3.629 -0.639 1.00 0.00 C ATOM 108 CG TYR X 8 13.697 -3.760 -2.075 1.00 0.00 C ATOM 109 CD1 TYR X 8 14.132 -2.632 -2.783 1.00 0.00 C ATOM 110 CD2 TYR X 8 13.688 -5.014 -2.698 1.00 0.00 C ATOM 111 CE1 TYR X 8 14.555 -2.758 -4.111 1.00 0.00 C ATOM 112 CE2 TYR X 8 14.112 -5.139 -4.026 1.00 0.00 C ATOM 113 CZ TYR X 8 14.545 -4.011 -4.732 1.00 0.00 C ATOM 114 OH TYR X 8 14.963 -4.134 -6.040 1.00 0.00 O ATOM 0 H TYR X 8 12.339 -2.495 1.526 1.00 0.00 H new ATOM 0 HA TYR X 8 11.915 -2.124 -1.458 1.00 0.00 H new ATOM 0 HB2 TYR X 8 14.038 -3.200 -0.033 1.00 0.00 H new ATOM 0 HB3 TYR X 8 13.021 -4.614 -0.227 1.00 0.00 H new ATOM 0 HD1 TYR X 8 14.141 -1.664 -2.303 1.00 0.00 H new ATOM 0 HD2 TYR X 8 13.354 -5.885 -2.154 1.00 0.00 H new ATOM 0 HE1 TYR X 8 14.889 -1.888 -4.656 1.00 0.00 H new ATOM 0 HE2 TYR X 8 14.105 -6.106 -4.506 1.00 0.00 H new ATOM 0 HH TYR X 8 14.894 -5.071 -6.319 1.00 0.00 H new ATOM 124 N ALA X 9 10.637 -4.424 0.523 1.00 0.00 N ATOM 125 CA ALA X 9 9.420 -5.277 0.720 1.00 0.00 C ATOM 126 C ALA X 9 8.230 -4.384 1.091 1.00 0.00 C ATOM 127 O ALA X 9 7.128 -4.565 0.603 1.00 0.00 O ATOM 128 CB ALA X 9 9.762 -6.236 1.864 1.00 0.00 C ATOM 0 H ALA X 9 11.375 -4.569 1.212 1.00 0.00 H new ATOM 0 HA ALA X 9 9.148 -5.828 -0.180 1.00 0.00 H new ATOM 0 HB1 ALA X 9 8.911 -6.889 2.058 1.00 0.00 H new ATOM 0 HB2 ALA X 9 10.626 -6.839 1.587 1.00 0.00 H new ATOM 0 HB3 ALA X 9 9.992 -5.663 2.762 1.00 0.00 H new ATOM 134 N LEU X 10 8.472 -3.417 1.944 1.00 0.00 N ATOM 135 CA LEU X 10 7.397 -2.465 2.379 1.00 0.00 C ATOM 136 C LEU X 10 6.864 -1.699 1.162 1.00 0.00 C ATOM 137 O LEU X 10 5.668 -1.537 0.998 1.00 0.00 O ATOM 138 CB LEU X 10 8.072 -1.491 3.355 1.00 0.00 C ATOM 139 CG LEU X 10 7.230 -1.361 4.627 1.00 0.00 C ATOM 140 CD1 LEU X 10 8.053 -0.661 5.711 1.00 0.00 C ATOM 141 CD2 LEU X 10 5.974 -0.534 4.331 1.00 0.00 C ATOM 0 H LEU X 10 9.385 -3.244 2.365 1.00 0.00 H new ATOM 0 HA LEU X 10 6.558 -2.983 2.844 1.00 0.00 H new ATOM 0 HB2 LEU X 10 9.071 -1.847 3.605 1.00 0.00 H new ATOM 0 HB3 LEU X 10 8.190 -0.515 2.885 1.00 0.00 H new ATOM 0 HG LEU X 10 6.938 -2.353 4.971 1.00 0.00 H new ATOM 0 HD11 LEU X 10 7.455 -0.567 6.618 1.00 0.00 H new ATOM 0 HD12 LEU X 10 8.947 -1.247 5.924 1.00 0.00 H new ATOM 0 HD13 LEU X 10 8.344 0.331 5.364 1.00 0.00 H new ATOM 0 HD21 LEU X 10 5.376 -0.443 5.238 1.00 0.00 H new ATOM 0 HD22 LEU X 10 6.265 0.459 3.987 1.00 0.00 H new ATOM 0 HD23 LEU X 10 5.387 -1.029 3.558 1.00 0.00 H new ATOM 153 N TYR X 11 7.754 -1.235 0.313 1.00 0.00 N ATOM 154 CA TYR X 11 7.336 -0.478 -0.912 1.00 0.00 C ATOM 155 C TYR X 11 6.550 -1.390 -1.865 1.00 0.00 C ATOM 156 O TYR X 11 5.706 -0.927 -2.609 1.00 0.00 O ATOM 157 CB TYR X 11 8.635 0.017 -1.563 1.00 0.00 C ATOM 158 CG TYR X 11 9.078 1.327 -0.941 1.00 0.00 C ATOM 159 CD1 TYR X 11 9.196 1.452 0.452 1.00 0.00 C ATOM 160 CD2 TYR X 11 9.377 2.421 -1.763 1.00 0.00 C ATOM 161 CE1 TYR X 11 9.609 2.663 1.017 1.00 0.00 C ATOM 162 CE2 TYR X 11 9.791 3.633 -1.197 1.00 0.00 C ATOM 163 CZ TYR X 11 9.907 3.753 0.193 1.00 0.00 C ATOM 164 OH TYR X 11 10.314 4.947 0.751 1.00 0.00 O ATOM 0 H TYR X 11 8.762 -1.350 0.419 1.00 0.00 H new ATOM 0 HA TYR X 11 6.678 0.356 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR X 11 9.417 -0.732 -1.442 1.00 0.00 H new ATOM 0 HB3 TYR X 11 8.484 0.150 -2.634 1.00 0.00 H new ATOM 0 HD1 TYR X 11 8.967 0.611 1.089 1.00 0.00 H new ATOM 0 HD2 TYR X 11 9.288 2.330 -2.835 1.00 0.00 H new ATOM 0 HE1 TYR X 11 9.698 2.756 2.089 1.00 0.00 H new ATOM 0 HE2 TYR X 11 10.021 4.475 -1.833 1.00 0.00 H new ATOM 0 HH TYR X 11 10.482 5.600 0.040 1.00 0.00 H new ATOM 174 N GLY X 12 6.816 -2.674 -1.835 1.00 0.00 N ATOM 175 CA GLY X 12 6.093 -3.640 -2.720 1.00 0.00 C ATOM 176 C GLY X 12 4.623 -3.731 -2.289 1.00 0.00 C ATOM 177 O GLY X 12 3.733 -3.753 -3.119 1.00 0.00 O ATOM 0 H GLY X 12 7.514 -3.099 -1.225 1.00 0.00 H new ATOM 0 HA2 GLY X 12 6.159 -3.316 -3.759 1.00 0.00 H new ATOM 0 HA3 GLY X 12 6.561 -4.623 -2.662 1.00 0.00 H new ATOM 181 N VAL X 13 4.363 -3.777 -1.000 1.00 0.00 N ATOM 182 CA VAL X 13 2.945 -3.858 -0.510 1.00 0.00 C ATOM 183 C VAL X 13 2.339 -2.459 -0.285 1.00 0.00 C ATOM 184 O VAL X 13 1.167 -2.346 0.024 1.00 0.00 O ATOM 185 CB VAL X 13 2.961 -4.672 0.798 1.00 0.00 C ATOM 186 CG1 VAL X 13 3.497 -6.081 0.532 1.00 0.00 C ATOM 187 CG2 VAL X 13 3.838 -3.994 1.862 1.00 0.00 C ATOM 0 H VAL X 13 5.071 -3.762 -0.266 1.00 0.00 H new ATOM 0 HA VAL X 13 2.318 -4.343 -1.258 1.00 0.00 H new ATOM 0 HB VAL X 13 1.938 -4.727 1.169 1.00 0.00 H new ATOM 0 HG11 VAL X 13 3.505 -6.649 1.462 1.00 0.00 H new ATOM 0 HG12 VAL X 13 2.857 -6.583 -0.194 1.00 0.00 H new ATOM 0 HG13 VAL X 13 4.511 -6.016 0.138 1.00 0.00 H new ATOM 0 HG21 VAL X 13 3.830 -4.591 2.774 1.00 0.00 H new ATOM 0 HG22 VAL X 13 4.860 -3.910 1.492 1.00 0.00 H new ATOM 0 HG23 VAL X 13 3.447 -2.999 2.076 1.00 0.00 H new ATOM 197 N TRP X 14 3.115 -1.404 -0.441 1.00 0.00 N ATOM 198 CA TRP X 14 2.590 -0.008 -0.243 1.00 0.00 C ATOM 199 C TRP X 14 1.366 0.273 -1.136 1.00 0.00 C ATOM 200 O TRP X 14 0.360 0.737 -0.634 1.00 0.00 O ATOM 201 CB TRP X 14 3.742 0.943 -0.604 1.00 0.00 C ATOM 202 CG TRP X 14 3.342 2.361 -0.330 1.00 0.00 C ATOM 203 CD1 TRP X 14 3.480 3.386 -1.203 1.00 0.00 C ATOM 204 CD2 TRP X 14 2.744 2.930 0.873 1.00 0.00 C ATOM 205 NE1 TRP X 14 3.004 4.543 -0.615 1.00 0.00 N ATOM 206 CE2 TRP X 14 2.540 4.315 0.663 1.00 0.00 C ATOM 207 CE3 TRP X 14 2.361 2.386 2.111 1.00 0.00 C ATOM 208 CZ2 TRP X 14 1.977 5.130 1.648 1.00 0.00 C ATOM 209 CZ3 TRP X 14 1.796 3.200 3.102 1.00 0.00 C ATOM 210 CH2 TRP X 14 1.603 4.569 2.873 1.00 0.00 C ATOM 0 H TRP X 14 4.100 -1.453 -0.700 1.00 0.00 H new ATOM 0 HA TRP X 14 2.259 0.130 0.786 1.00 0.00 H new ATOM 0 HB2 TRP X 14 4.630 0.689 -0.025 1.00 0.00 H new ATOM 0 HB3 TRP X 14 4.004 0.827 -1.656 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.895 3.312 -2.197 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.997 5.455 -1.072 1.00 0.00 H new ATOM 0 HE3 TRP X 14 2.503 1.332 2.300 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 1.832 6.184 1.465 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.507 2.769 4.049 1.00 0.00 H new ATOM 0 HH2 TRP X 14 1.166 5.190 3.641 1.00 0.00 H new ATOM 221 N PRO X 15 1.475 -0.008 -2.422 1.00 0.00 N ATOM 222 CA PRO X 15 0.334 0.240 -3.347 1.00 0.00 C ATOM 223 C PRO X 15 -0.833 -0.721 -3.070 1.00 0.00 C ATOM 224 O PRO X 15 -1.961 -0.410 -3.393 1.00 0.00 O ATOM 225 CB PRO X 15 0.937 0.034 -4.736 1.00 0.00 C ATOM 226 CG PRO X 15 2.107 -0.865 -4.520 1.00 0.00 C ATOM 227 CD PRO X 15 2.632 -0.574 -3.141 1.00 0.00 C ATOM 0 HA PRO X 15 -0.097 1.235 -3.231 1.00 0.00 H new ATOM 0 HB2 PRO X 15 0.214 -0.416 -5.417 1.00 0.00 H new ATOM 0 HB3 PRO X 15 1.244 0.982 -5.177 1.00 0.00 H new ATOM 0 HG2 PRO X 15 1.812 -1.911 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO X 15 2.876 -0.686 -5.272 1.00 0.00 H new ATOM 0 HD2 PRO X 15 2.998 -1.479 -2.656 1.00 0.00 H new ATOM 0 HD3 PRO X 15 3.464 0.130 -3.172 1.00 0.00 H new ATOM 235 N LEU X 16 -0.582 -1.870 -2.474 1.00 0.00 N ATOM 236 CA LEU X 16 -1.692 -2.833 -2.178 1.00 0.00 C ATOM 237 C LEU X 16 -2.583 -2.263 -1.077 1.00 0.00 C ATOM 238 O LEU X 16 -3.787 -2.192 -1.237 1.00 0.00 O ATOM 239 CB LEU X 16 -1.028 -4.146 -1.741 1.00 0.00 C ATOM 240 CG LEU X 16 -0.827 -5.065 -2.952 1.00 0.00 C ATOM 241 CD1 LEU X 16 0.445 -4.665 -3.706 1.00 0.00 C ATOM 242 CD2 LEU X 16 -0.693 -6.514 -2.475 1.00 0.00 C ATOM 0 H LEU X 16 0.345 -2.179 -2.181 1.00 0.00 H new ATOM 0 HA LEU X 16 -2.326 -3.005 -3.048 1.00 0.00 H new ATOM 0 HB2 LEU X 16 -0.067 -3.937 -1.270 1.00 0.00 H new ATOM 0 HB3 LEU X 16 -1.647 -4.645 -0.995 1.00 0.00 H new ATOM 0 HG LEU X 16 -1.686 -4.971 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU X 16 0.581 -5.322 -4.565 1.00 0.00 H new ATOM 0 HD12 LEU X 16 0.356 -3.634 -4.049 1.00 0.00 H new ATOM 0 HD13 LEU X 16 1.305 -4.753 -3.042 1.00 0.00 H new ATOM 0 HD21 LEU X 16 -0.550 -7.168 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU X 16 0.164 -6.599 -1.807 1.00 0.00 H new ATOM 0 HD23 LEU X 16 -1.598 -6.807 -1.943 1.00 0.00 H new ATOM 254 N LEU X 17 -2.003 -1.843 0.020 1.00 0.00 N ATOM 255 CA LEU X 17 -2.829 -1.254 1.122 1.00 0.00 C ATOM 256 C LEU X 17 -3.357 0.115 0.664 1.00 0.00 C ATOM 257 O LEU X 17 -4.417 0.546 1.075 1.00 0.00 O ATOM 258 CB LEU X 17 -1.933 -1.180 2.376 1.00 0.00 C ATOM 259 CG LEU X 17 -0.907 -0.039 2.288 1.00 0.00 C ATOM 260 CD1 LEU X 17 -1.309 1.089 3.243 1.00 0.00 C ATOM 261 CD2 LEU X 17 0.476 -0.564 2.687 1.00 0.00 C ATOM 0 H LEU X 17 -1.000 -1.881 0.201 1.00 0.00 H new ATOM 0 HA LEU X 17 -3.703 -1.858 1.367 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -2.557 -1.039 3.259 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -1.410 -2.128 2.504 1.00 0.00 H new ATOM 0 HG LEU X 17 -0.877 0.339 1.266 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -0.580 1.897 3.179 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -2.294 1.466 2.967 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -1.340 0.708 4.264 1.00 0.00 H new ATOM 0 HD21 LEU X 17 1.204 0.245 2.625 1.00 0.00 H new ATOM 0 HD22 LEU X 17 0.441 -0.943 3.709 1.00 0.00 H new ATOM 0 HD23 LEU X 17 0.769 -1.368 2.012 1.00 0.00 H new ATOM 273 N LEU X 18 -2.627 0.777 -0.208 1.00 0.00 N ATOM 274 CA LEU X 18 -3.064 2.103 -0.745 1.00 0.00 C ATOM 275 C LEU X 18 -4.297 1.847 -1.623 1.00 0.00 C ATOM 276 O LEU X 18 -5.259 2.592 -1.581 1.00 0.00 O ATOM 277 CB LEU X 18 -1.887 2.624 -1.589 1.00 0.00 C ATOM 278 CG LEU X 18 -0.923 3.521 -0.781 1.00 0.00 C ATOM 279 CD1 LEU X 18 -1.292 4.991 -0.968 1.00 0.00 C ATOM 280 CD2 LEU X 18 -0.956 3.192 0.718 1.00 0.00 C ATOM 0 H LEU X 18 -1.734 0.446 -0.573 1.00 0.00 H new ATOM 0 HA LEU X 18 -3.321 2.828 0.027 1.00 0.00 H new ATOM 0 HB2 LEU X 18 -1.334 1.777 -1.995 1.00 0.00 H new ATOM 0 HB3 LEU X 18 -2.275 3.187 -2.437 1.00 0.00 H new ATOM 0 HG LEU X 18 0.083 3.331 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU X 18 -0.606 5.614 -0.394 1.00 0.00 H new ATOM 0 HD12 LEU X 18 -1.222 5.252 -2.024 1.00 0.00 H new ATOM 0 HD13 LEU X 18 -2.311 5.157 -0.620 1.00 0.00 H new ATOM 0 HD21 LEU X 18 -0.264 3.845 1.249 1.00 0.00 H new ATOM 0 HD22 LEU X 18 -1.965 3.343 1.102 1.00 0.00 H new ATOM 0 HD23 LEU X 18 -0.663 2.153 0.869 1.00 0.00 H new ATOM 292 N LEU X 19 -4.270 0.778 -2.400 1.00 0.00 N ATOM 293 CA LEU X 19 -5.436 0.433 -3.272 1.00 0.00 C ATOM 294 C LEU X 19 -6.625 0.094 -2.373 1.00 0.00 C ATOM 295 O LEU X 19 -7.731 0.541 -2.600 1.00 0.00 O ATOM 296 CB LEU X 19 -5.009 -0.793 -4.087 1.00 0.00 C ATOM 297 CG LEU X 19 -5.775 -0.829 -5.414 1.00 0.00 C ATOM 298 CD1 LEU X 19 -5.187 0.198 -6.386 1.00 0.00 C ATOM 299 CD2 LEU X 19 -5.662 -2.226 -6.028 1.00 0.00 C ATOM 0 H LEU X 19 -3.483 0.132 -2.462 1.00 0.00 H new ATOM 0 HA LEU X 19 -5.725 1.250 -3.932 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -3.936 -0.759 -4.277 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -5.203 -1.703 -3.520 1.00 0.00 H new ATOM 0 HG LEU X 19 -6.822 -0.590 -5.228 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -5.737 0.166 -7.326 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -5.266 1.195 -5.953 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -4.138 -0.035 -6.571 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -6.206 -2.254 -6.972 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -4.613 -2.461 -6.207 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -6.086 -2.960 -5.343 1.00 0.00 H new ATOM 311 N LEU X 20 -6.377 -0.687 -1.350 1.00 0.00 N ATOM 312 CA LEU X 20 -7.466 -1.074 -0.391 1.00 0.00 C ATOM 313 C LEU X 20 -8.038 0.194 0.258 1.00 0.00 C ATOM 314 O LEU X 20 -9.241 0.352 0.363 1.00 0.00 O ATOM 315 CB LEU X 20 -6.804 -1.970 0.668 1.00 0.00 C ATOM 316 CG LEU X 20 -7.632 -3.242 0.904 1.00 0.00 C ATOM 317 CD1 LEU X 20 -9.074 -2.879 1.276 1.00 0.00 C ATOM 318 CD2 LEU X 20 -7.634 -4.107 -0.361 1.00 0.00 C ATOM 0 H LEU X 20 -5.460 -1.078 -1.134 1.00 0.00 H new ATOM 0 HA LEU X 20 -8.284 -1.597 -0.885 1.00 0.00 H new ATOM 0 HB2 LEU X 20 -5.799 -2.240 0.345 1.00 0.00 H new ATOM 0 HB3 LEU X 20 -6.701 -1.420 1.603 1.00 0.00 H new ATOM 0 HG LEU X 20 -7.183 -3.800 1.725 1.00 0.00 H new ATOM 0 HD11 LEU X 20 -9.648 -3.791 1.440 1.00 0.00 H new ATOM 0 HD12 LEU X 20 -9.075 -2.281 2.187 1.00 0.00 H new ATOM 0 HD13 LEU X 20 -9.526 -2.307 0.466 1.00 0.00 H new ATOM 0 HD21 LEU X 20 -8.223 -5.007 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU X 20 -8.069 -3.544 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU X 20 -6.611 -4.386 -0.612 1.00 0.00 H new ATOM 330 N LEU X 21 -7.176 1.097 0.676 1.00 0.00 N ATOM 331 CA LEU X 21 -7.642 2.375 1.308 1.00 0.00 C ATOM 332 C LEU X 21 -8.480 3.175 0.302 1.00 0.00 C ATOM 333 O LEU X 21 -9.433 3.839 0.665 1.00 0.00 O ATOM 334 CB LEU X 21 -6.372 3.146 1.689 1.00 0.00 C ATOM 335 CG LEU X 21 -6.715 4.256 2.691 1.00 0.00 C ATOM 336 CD1 LEU X 21 -5.621 4.346 3.758 1.00 0.00 C ATOM 337 CD2 LEU X 21 -6.817 5.597 1.957 1.00 0.00 C ATOM 0 H LEU X 21 -6.163 1.001 0.605 1.00 0.00 H new ATOM 0 HA LEU X 21 -8.267 2.193 2.182 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -5.640 2.466 2.124 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -5.917 3.577 0.797 1.00 0.00 H new ATOM 0 HG LEU X 21 -7.668 4.026 3.167 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -5.869 5.136 4.467 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -5.548 3.395 4.285 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -4.667 4.572 3.282 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -7.061 6.384 2.670 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -5.864 5.823 1.478 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -7.599 5.539 1.200 1.00 0.00 H new ATOM 349 N ALA X 22 -8.123 3.098 -0.958 1.00 0.00 N ATOM 350 CA ALA X 22 -8.874 3.829 -2.028 1.00 0.00 C ATOM 351 C ALA X 22 -10.104 3.028 -2.498 1.00 0.00 C ATOM 352 O ALA X 22 -10.851 3.486 -3.344 1.00 0.00 O ATOM 353 CB ALA X 22 -7.872 4.005 -3.172 1.00 0.00 C ATOM 0 H ALA X 22 -7.331 2.551 -1.295 1.00 0.00 H new ATOM 0 HA ALA X 22 -9.257 4.784 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA X 22 -8.350 4.534 -3.996 1.00 0.00 H new ATOM 0 HB2 ALA X 22 -7.015 4.580 -2.820 1.00 0.00 H new ATOM 0 HB3 ALA X 22 -7.536 3.026 -3.515 1.00 0.00 H new ATOM 359 N LEU X 23 -10.327 1.847 -1.957 1.00 0.00 N ATOM 360 CA LEU X 23 -11.508 1.017 -2.362 1.00 0.00 C ATOM 361 C LEU X 23 -12.352 0.602 -1.131 1.00 0.00 C ATOM 362 O LEU X 23 -12.658 -0.563 -0.946 1.00 0.00 O ATOM 363 CB LEU X 23 -10.871 -0.196 -3.024 1.00 0.00 C ATOM 364 CG LEU X 23 -11.525 -0.528 -4.375 1.00 0.00 C ATOM 365 CD1 LEU X 23 -12.986 -0.938 -4.173 1.00 0.00 C ATOM 366 CD2 LEU X 23 -11.460 0.686 -5.312 1.00 0.00 C ATOM 0 H LEU X 23 -9.733 1.422 -1.245 1.00 0.00 H new ATOM 0 HA LEU X 23 -12.197 1.550 -3.018 1.00 0.00 H new ATOM 0 HB2 LEU X 23 -9.807 -0.010 -3.173 1.00 0.00 H new ATOM 0 HB3 LEU X 23 -10.955 -1.056 -2.360 1.00 0.00 H new ATOM 0 HG LEU X 23 -10.979 -1.357 -4.824 1.00 0.00 H new ATOM 0 HD11 LEU X 23 -13.436 -1.170 -5.138 1.00 0.00 H new ATOM 0 HD12 LEU X 23 -13.032 -1.817 -3.531 1.00 0.00 H new ATOM 0 HD13 LEU X 23 -13.533 -0.119 -3.706 1.00 0.00 H new ATOM 0 HD21 LEU X 23 -11.927 0.436 -6.265 1.00 0.00 H new ATOM 0 HD22 LEU X 23 -11.988 1.525 -4.858 1.00 0.00 H new ATOM 0 HD23 LEU X 23 -10.419 0.961 -5.480 1.00 0.00 H new ATOM 378 N PRO X 24 -12.703 1.581 -0.332 1.00 0.00 N ATOM 379 CA PRO X 24 -13.520 1.359 0.896 1.00 0.00 C ATOM 380 C PRO X 24 -14.982 1.018 0.541 1.00 0.00 C ATOM 381 O PRO X 24 -15.469 1.403 -0.509 1.00 0.00 O ATOM 382 CB PRO X 24 -13.431 2.698 1.628 1.00 0.00 C ATOM 383 CG PRO X 24 -13.147 3.702 0.559 1.00 0.00 C ATOM 384 CD PRO X 24 -12.363 2.989 -0.504 1.00 0.00 C ATOM 0 HA PRO X 24 -13.164 0.521 1.495 1.00 0.00 H new ATOM 0 HB2 PRO X 24 -14.361 2.927 2.148 1.00 0.00 H new ATOM 0 HB3 PRO X 24 -12.641 2.686 2.379 1.00 0.00 H new ATOM 0 HG2 PRO X 24 -14.074 4.106 0.151 1.00 0.00 H new ATOM 0 HG3 PRO X 24 -12.581 4.543 0.959 1.00 0.00 H new ATOM 0 HD2 PRO X 24 -12.632 3.343 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO X 24 -11.292 3.155 -0.385 1.00 0.00 H new ATOM 392 N PRO X 25 -15.638 0.306 1.435 1.00 0.00 N ATOM 393 CA PRO X 25 -17.061 -0.094 1.218 1.00 0.00 C ATOM 394 C PRO X 25 -18.015 1.110 1.328 1.00 0.00 C ATOM 395 O PRO X 25 -17.599 2.231 1.569 1.00 0.00 O ATOM 396 CB PRO X 25 -17.319 -1.107 2.334 1.00 0.00 C ATOM 397 CG PRO X 25 -16.339 -0.763 3.405 1.00 0.00 C ATOM 398 CD PRO X 25 -15.128 -0.193 2.723 1.00 0.00 C ATOM 0 HA PRO X 25 -17.234 -0.501 0.222 1.00 0.00 H new ATOM 0 HB2 PRO X 25 -18.343 -1.038 2.700 1.00 0.00 H new ATOM 0 HB3 PRO X 25 -17.175 -2.128 1.981 1.00 0.00 H new ATOM 0 HG2 PRO X 25 -16.766 -0.041 4.101 1.00 0.00 H new ATOM 0 HG3 PRO X 25 -16.075 -1.647 3.985 1.00 0.00 H new ATOM 0 HD2 PRO X 25 -14.680 0.608 3.311 1.00 0.00 H new ATOM 0 HD3 PRO X 25 -14.358 -0.951 2.579 1.00 0.00 H new ATOM 406 N ARG X 26 -19.295 0.872 1.149 1.00 0.00 N ATOM 407 CA ARG X 26 -20.304 1.976 1.235 1.00 0.00 C ATOM 408 C ARG X 26 -21.647 1.443 1.760 1.00 0.00 C ATOM 409 O ARG X 26 -22.173 1.951 2.732 1.00 0.00 O ATOM 410 CB ARG X 26 -20.440 2.513 -0.196 1.00 0.00 C ATOM 411 CG ARG X 26 -20.480 4.045 -0.176 1.00 0.00 C ATOM 412 CD ARG X 26 -19.539 4.606 -1.250 1.00 0.00 C ATOM 413 NE ARG X 26 -18.169 4.583 -0.650 1.00 0.00 N ATOM 414 CZ ARG X 26 -17.125 4.871 -1.385 1.00 0.00 C ATOM 415 NH1 ARG X 26 -17.016 6.056 -1.935 1.00 0.00 N ATOM 416 NH2 ARG X 26 -16.189 3.972 -1.566 1.00 0.00 N ATOM 0 H ARG X 26 -19.685 -0.048 0.945 1.00 0.00 H new ATOM 0 HA ARG X 26 -19.996 2.759 1.927 1.00 0.00 H new ATOM 0 HB2 ARG X 26 -19.602 2.170 -0.804 1.00 0.00 H new ATOM 0 HB3 ARG X 26 -21.348 2.123 -0.656 1.00 0.00 H new ATOM 0 HG2 ARG X 26 -21.497 4.393 -0.354 1.00 0.00 H new ATOM 0 HG3 ARG X 26 -20.184 4.412 0.807 1.00 0.00 H new ATOM 0 HD2 ARG X 26 -19.578 4.003 -2.157 1.00 0.00 H new ATOM 0 HD3 ARG X 26 -19.826 5.620 -1.529 1.00 0.00 H new ATOM 0 HE ARG X 26 -18.048 4.342 0.334 1.00 0.00 H new ATOM 0 HH11 ARG X 26 -17.745 6.754 -1.790 1.00 0.00 H new ATOM 0 HH12 ARG X 26 -16.202 6.280 -2.508 1.00 0.00 H new ATOM 0 HH21 ARG X 26 -16.276 3.052 -1.135 1.00 0.00 H new ATOM 0 HH22 ARG X 26 -15.374 4.193 -2.138 1.00 0.00 H new ATOM 430 N ALA X 27 -22.200 0.428 1.127 1.00 0.00 N ATOM 431 CA ALA X 27 -23.508 -0.142 1.584 1.00 0.00 C ATOM 432 C ALA X 27 -23.440 -1.674 1.638 1.00 0.00 C ATOM 433 O ALA X 27 -23.418 -2.257 2.706 1.00 0.00 O ATOM 434 CB ALA X 27 -24.544 0.342 0.562 1.00 0.00 C ATOM 0 H ALA X 27 -21.796 -0.030 0.310 1.00 0.00 H new ATOM 0 HA ALA X 27 -23.768 0.183 2.591 1.00 0.00 H new ATOM 0 HB1 ALA X 27 -25.529 -0.038 0.834 1.00 0.00 H new ATOM 0 HB2 ALA X 27 -24.566 1.432 0.554 1.00 0.00 H new ATOM 0 HB3 ALA X 27 -24.275 -0.023 -0.429 1.00 0.00 H new ATOM 440 N TYR X 28 -23.405 -2.321 0.499 1.00 0.00 N ATOM 441 CA TYR X 28 -23.338 -3.818 0.464 1.00 0.00 C ATOM 442 C TYR X 28 -22.561 -4.298 -0.772 1.00 0.00 C ATOM 443 O TYR X 28 -21.536 -4.941 -0.636 1.00 0.00 O ATOM 444 CB TYR X 28 -24.796 -4.297 0.416 1.00 0.00 C ATOM 445 CG TYR X 28 -25.074 -5.196 1.598 1.00 0.00 C ATOM 446 CD1 TYR X 28 -24.627 -6.523 1.588 1.00 0.00 C ATOM 447 CD2 TYR X 28 -25.777 -4.702 2.704 1.00 0.00 C ATOM 448 CE1 TYR X 28 -24.883 -7.355 2.683 1.00 0.00 C ATOM 449 CE2 TYR X 28 -26.033 -5.536 3.799 1.00 0.00 C ATOM 450 CZ TYR X 28 -25.585 -6.862 3.788 1.00 0.00 C ATOM 451 OH TYR X 28 -25.837 -7.684 4.867 1.00 0.00 O ATOM 0 H TYR X 28 -23.420 -1.873 -0.417 1.00 0.00 H new ATOM 0 HA TYR X 28 -22.815 -4.218 1.333 1.00 0.00 H new ATOM 0 HB2 TYR X 28 -25.471 -3.441 0.431 1.00 0.00 H new ATOM 0 HB3 TYR X 28 -24.982 -4.834 -0.514 1.00 0.00 H new ATOM 0 HD1 TYR X 28 -24.085 -6.904 0.735 1.00 0.00 H new ATOM 0 HD2 TYR X 28 -26.121 -3.678 2.712 1.00 0.00 H new ATOM 0 HE1 TYR X 28 -24.538 -8.379 2.675 1.00 0.00 H new ATOM 0 HE2 TYR X 28 -26.576 -5.156 4.652 1.00 0.00 H new ATOM 0 HH TYR X 28 -26.334 -7.185 5.549 1.00 0.00 H new ATOM 461 N ALA X 29 -23.047 -3.990 -1.961 1.00 0.00 N ATOM 462 CA ALA X 29 -22.370 -4.410 -3.238 1.00 0.00 C ATOM 463 C ALA X 29 -22.184 -5.943 -3.302 1.00 0.00 C ATOM 464 O ALA X 29 -21.183 -6.393 -3.842 1.00 0.00 O ATOM 465 CB ALA X 29 -21.029 -3.659 -3.251 1.00 0.00 C ATOM 466 OXT ALA X 29 -23.055 -6.650 -2.817 1.00 0.00 O ATOM 0 H ALA X 29 -23.903 -3.453 -2.100 1.00 0.00 H new ATOM 0 HA ALA X 29 -22.967 -4.163 -4.116 1.00 0.00 H new ATOM 0 HB1 ALA X 29 -20.477 -3.915 -4.155 1.00 0.00 H new ATOM 0 HB2 ALA X 29 -21.213 -2.585 -3.231 1.00 0.00 H new ATOM 0 HB3 ALA X 29 -20.444 -3.943 -2.376 1.00 0.00 H new TER 472 ALA X 29