USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 159 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 70:sc= -1.75 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN :FLIP amide:sc= -3.51! C(o=-5.2!,f=-3.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.980 0.935 2.042 1.00 0.00 N ATOM 2 CA SER A 1 3.513 -0.377 1.693 1.00 0.00 C ATOM 3 C SER A 1 3.063 -1.421 2.704 1.00 0.00 C ATOM 4 O SER A 1 2.374 -1.106 3.674 1.00 0.00 O ATOM 5 CB SER A 1 5.037 -0.336 1.656 1.00 0.00 C ATOM 6 OG SER A 1 5.529 0.020 2.941 1.00 0.00 O ATOM 0 H3 SER A 1 3.297 1.636 1.342 1.00 0.00 H new ATOM 0 HA SER A 1 3.134 -0.646 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.431 -1.308 1.360 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.375 0.385 0.912 1.00 0.00 H new ATOM 0 HG SER A 1 6.508 0.045 2.921 1.00 0.00 H new ATOM 12 N LEU A 2 3.465 -2.663 2.467 1.00 0.00 N ATOM 13 CA LEU A 2 3.114 -3.767 3.352 1.00 0.00 C ATOM 14 C LEU A 2 1.687 -3.621 3.875 1.00 0.00 C ATOM 15 O LEU A 2 1.466 -3.320 5.048 1.00 0.00 O ATOM 16 CB LEU A 2 4.098 -3.821 4.523 1.00 0.00 C ATOM 17 CG LEU A 2 5.400 -4.481 4.063 1.00 0.00 C ATOM 18 CD1 LEU A 2 6.078 -3.612 2.997 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.330 -4.640 5.263 1.00 0.00 C ATOM 0 H LEU A 2 4.037 -2.932 1.666 1.00 0.00 H new ATOM 0 HA LEU A 2 3.172 -4.695 2.784 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.298 -2.815 4.891 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.665 -4.383 5.351 1.00 0.00 H new ATOM 0 HG LEU A 2 5.180 -5.459 3.635 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.004 -4.088 2.674 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.411 -3.499 2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.301 -2.631 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.260 -5.110 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.546 -3.660 5.688 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.849 -5.264 6.016 1.00 0.00 H new ATOM 31 N GLY A 3 0.729 -3.847 2.988 1.00 0.00 N ATOM 32 CA GLY A 3 -0.682 -3.749 3.347 1.00 0.00 C ATOM 33 C GLY A 3 -1.544 -4.538 2.365 1.00 0.00 C ATOM 34 O GLY A 3 -1.032 -5.336 1.580 1.00 0.00 O ATOM 0 H GLY A 3 0.901 -4.099 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.833 -4.129 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.990 -2.703 3.350 1.00 0.00 H new ATOM 38 N SER A 4 -2.860 -4.324 2.421 1.00 0.00 N ATOM 39 CA SER A 4 -3.790 -5.031 1.535 1.00 0.00 C ATOM 40 C SER A 4 -4.828 -4.070 0.958 1.00 0.00 C ATOM 41 O SER A 4 -5.720 -4.480 0.217 1.00 0.00 O ATOM 42 CB SER A 4 -4.507 -6.132 2.315 1.00 0.00 C ATOM 43 OG SER A 4 -3.543 -6.955 2.960 1.00 0.00 O ATOM 0 H SER A 4 -3.305 -3.671 3.066 1.00 0.00 H new ATOM 0 HA SER A 4 -3.218 -5.466 0.715 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.179 -5.693 3.052 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.121 -6.730 1.641 1.00 0.00 H new ATOM 0 HG SER A 4 -4.000 -7.661 3.463 1.00 0.00 H new ATOM 49 N SER A 5 -4.709 -2.797 1.315 1.00 0.00 N ATOM 50 CA SER A 5 -5.651 -1.785 0.841 1.00 0.00 C ATOM 51 C SER A 5 -5.517 -1.574 -0.677 1.00 0.00 C ATOM 52 O SER A 5 -4.405 -1.629 -1.204 1.00 0.00 O ATOM 53 CB SER A 5 -5.385 -0.463 1.560 1.00 0.00 C ATOM 54 OG SER A 5 -6.511 0.389 1.406 1.00 0.00 O ATOM 0 H SER A 5 -3.975 -2.440 1.927 1.00 0.00 H new ATOM 0 HA SER A 5 -6.662 -2.131 1.055 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.193 -0.643 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.495 0.014 1.151 1.00 0.00 H new ATOM 0 HG SER A 5 -7.262 0.035 1.926 1.00 0.00 H new ATOM 60 N PRO A 6 -6.601 -1.312 -1.395 1.00 0.00 N ATOM 61 CA PRO A 6 -6.531 -1.074 -2.872 1.00 0.00 C ATOM 62 C PRO A 6 -5.480 -0.023 -3.236 1.00 0.00 C ATOM 63 O PRO A 6 -4.845 -0.100 -4.289 1.00 0.00 O ATOM 64 CB PRO A 6 -7.938 -0.563 -3.239 1.00 0.00 C ATOM 65 CG PRO A 6 -8.846 -1.074 -2.165 1.00 0.00 C ATOM 66 CD PRO A 6 -7.993 -1.225 -0.897 1.00 0.00 C ATOM 0 HA PRO A 6 -6.244 -1.978 -3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -7.960 0.526 -3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.245 -0.930 -4.219 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.671 -0.383 -1.995 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -9.285 -2.030 -2.452 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.123 -0.375 -0.228 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.270 -2.117 -0.336 1.00 0.00 H new ATOM 74 N TYR A 7 -5.333 0.970 -2.368 1.00 0.00 N ATOM 75 CA TYR A 7 -4.392 2.061 -2.602 1.00 0.00 C ATOM 76 C TYR A 7 -3.013 1.717 -2.066 1.00 0.00 C ATOM 77 O TYR A 7 -2.861 0.828 -1.227 1.00 0.00 O ATOM 78 CB TYR A 7 -4.901 3.321 -1.909 1.00 0.00 C ATOM 79 CG TYR A 7 -6.360 3.503 -2.240 1.00 0.00 C ATOM 80 CD1 TYR A 7 -7.322 2.797 -1.512 1.00 0.00 C ATOM 81 CD2 TYR A 7 -6.751 4.365 -3.271 1.00 0.00 C ATOM 82 CE1 TYR A 7 -8.678 2.949 -1.813 1.00 0.00 C ATOM 83 CE2 TYR A 7 -8.111 4.518 -3.572 1.00 0.00 C ATOM 84 CZ TYR A 7 -9.074 3.809 -2.842 1.00 0.00 C ATOM 85 OH TYR A 7 -10.414 3.959 -3.140 1.00 0.00 O ATOM 0 H TYR A 7 -5.854 1.043 -1.494 1.00 0.00 H new ATOM 0 HA TYR A 7 -4.314 2.225 -3.677 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -4.766 3.239 -0.830 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -4.329 4.189 -2.237 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.017 2.134 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -6.007 4.910 -3.833 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -9.420 2.402 -1.251 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.417 5.182 -4.367 1.00 0.00 H new ATOM 0 HH TYR A 7 -10.516 4.594 -3.880 1.00 0.00 H new ATOM 95 N ASN A 8 -2.007 2.429 -2.569 1.00 0.00 N ATOM 96 CA ASN A 8 -0.624 2.215 -2.155 1.00 0.00 C ATOM 97 C ASN A 8 -0.207 3.272 -1.138 1.00 0.00 C ATOM 98 O ASN A 8 -0.880 4.289 -0.974 1.00 0.00 O ATOM 99 CB ASN A 8 0.304 2.285 -3.369 1.00 0.00 C ATOM 100 CG ASN A 8 -0.011 1.153 -4.342 1.00 0.00 C ATOM 101 OD1 ASN A 8 -0.609 0.077 -3.911 1.00 0.00 O flip ATOM 102 ND2 ASN A 8 0.297 1.253 -5.531 1.00 0.00 N flip ATOM 0 H ASN A 8 -2.126 3.163 -3.268 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.549 1.228 -1.698 1.00 0.00 H new ATOM 0 HB2 ASN A 8 0.188 3.246 -3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.343 2.217 -3.046 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.765 2.095 -5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 8 0.084 0.494 -6.179 1.00 0.00 H new ATOM 109 N ASP A 9 0.901 3.019 -0.446 1.00 0.00 N ATOM 110 CA ASP A 9 1.395 3.950 0.567 1.00 0.00 C ATOM 111 C ASP A 9 2.307 4.998 -0.070 1.00 0.00 C ATOM 112 O ASP A 9 1.832 6.000 -0.605 1.00 0.00 O ATOM 113 CB ASP A 9 2.151 3.173 1.671 1.00 0.00 C ATOM 114 CG ASP A 9 2.712 1.865 1.129 1.00 0.00 C ATOM 115 OD1 ASP A 9 2.892 1.701 -0.078 1.00 0.00 O ATOM 0 H ASP A 9 1.472 2.182 -0.566 1.00 0.00 H new ATOM 0 HA ASP A 9 0.546 4.465 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.962 3.787 2.062 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.477 2.967 2.503 1.00 0.00 H new ATOM 120 N ILE A 10 3.614 4.767 -0.003 1.00 0.00 N ATOM 121 CA ILE A 10 4.588 5.703 -0.570 1.00 0.00 C ATOM 122 C ILE A 10 5.574 4.968 -1.465 1.00 0.00 C ATOM 123 O ILE A 10 6.168 5.559 -2.366 1.00 0.00 O ATOM 124 CB ILE A 10 5.351 6.397 0.556 1.00 0.00 C ATOM 125 CG1 ILE A 10 4.372 7.226 1.391 1.00 0.00 C ATOM 126 CG2 ILE A 10 6.419 7.317 -0.036 1.00 0.00 C ATOM 127 CD1 ILE A 10 5.061 7.699 2.672 1.00 0.00 C ATOM 0 H ILE A 10 4.026 3.944 0.436 1.00 0.00 H new ATOM 0 HA ILE A 10 4.052 6.443 -1.164 1.00 0.00 H new ATOM 0 HB ILE A 10 5.830 5.648 1.186 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.024 8.084 0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.494 6.630 1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.962 7.811 0.770 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.115 6.729 -0.635 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.943 8.068 -0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.362 8.289 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.387 6.834 3.250 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.926 8.311 2.415 1.00 0.00 H new ATOM 139 N LEU A 11 5.746 3.671 -1.216 1.00 0.00 N ATOM 140 CA LEU A 11 6.671 2.870 -2.018 1.00 0.00 C ATOM 141 C LEU A 11 5.955 2.296 -3.234 1.00 0.00 C ATOM 142 O LEU A 11 6.574 1.675 -4.097 1.00 0.00 O ATOM 143 CB LEU A 11 7.254 1.733 -1.179 1.00 0.00 C ATOM 144 CG LEU A 11 7.744 2.283 0.165 1.00 0.00 C ATOM 145 CD1 LEU A 11 8.417 1.162 0.960 1.00 0.00 C ATOM 146 CD2 LEU A 11 8.748 3.419 -0.073 1.00 0.00 C ATOM 0 H LEU A 11 5.265 3.158 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 11 7.483 3.515 -2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.499 0.965 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.079 1.260 -1.712 1.00 0.00 H new ATOM 0 HG LEU A 11 6.894 2.669 0.728 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.766 1.553 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.700 0.360 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.265 0.774 0.396 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.093 3.806 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.599 3.040 -0.639 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.266 4.219 -0.635 1.00 0.00 H new ATOM 158 N GLY A 12 4.643 2.513 -3.296 1.00 0.00 N ATOM 159 CA GLY A 12 3.840 2.020 -4.413 1.00 0.00 C ATOM 160 C GLY A 12 3.238 0.658 -4.089 1.00 0.00 C ATOM 161 O GLY A 12 2.384 0.156 -4.821 1.00 0.00 O ATOM 0 H GLY A 12 4.115 3.025 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.044 2.731 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.460 1.945 -5.307 1.00 0.00 H new ATOM 165 N TYR A 13 3.675 0.071 -2.978 1.00 0.00 N ATOM 166 CA TYR A 13 3.156 -1.226 -2.556 1.00 0.00 C ATOM 167 C TYR A 13 1.795 -1.029 -1.903 1.00 0.00 C ATOM 168 O TYR A 13 1.460 0.079 -1.494 1.00 0.00 O ATOM 169 CB TYR A 13 4.144 -1.883 -1.565 1.00 0.00 C ATOM 170 CG TYR A 13 5.113 -2.775 -2.315 1.00 0.00 C ATOM 171 CD1 TYR A 13 5.752 -2.296 -3.464 1.00 0.00 C ATOM 172 CD2 TYR A 13 5.368 -4.075 -1.862 1.00 0.00 C ATOM 173 CE1 TYR A 13 6.645 -3.118 -4.161 1.00 0.00 C ATOM 174 CE2 TYR A 13 6.260 -4.897 -2.559 1.00 0.00 C ATOM 175 CZ TYR A 13 6.899 -4.419 -3.709 1.00 0.00 C ATOM 176 OH TYR A 13 7.781 -5.229 -4.396 1.00 0.00 O ATOM 0 H TYR A 13 4.381 0.469 -2.359 1.00 0.00 H new ATOM 0 HA TYR A 13 3.045 -1.882 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.692 -1.114 -1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.596 -2.468 -0.826 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.556 -1.293 -3.813 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.876 -4.443 -0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.138 -2.749 -5.048 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.456 -5.900 -2.210 1.00 0.00 H new ATOM 0 HH TYR A 13 7.843 -6.098 -3.948 1.00 0.00 H new ATOM 186 N PRO A 14 1.006 -2.065 -1.803 1.00 0.00 N ATOM 187 CA PRO A 14 -0.353 -1.962 -1.192 1.00 0.00 C ATOM 188 C PRO A 14 -0.304 -1.326 0.197 1.00 0.00 C ATOM 189 O PRO A 14 0.548 -1.661 1.018 1.00 0.00 O ATOM 190 CB PRO A 14 -0.829 -3.421 -1.140 1.00 0.00 C ATOM 191 CG PRO A 14 -0.068 -4.095 -2.232 1.00 0.00 C ATOM 192 CD PRO A 14 1.300 -3.444 -2.244 1.00 0.00 C ATOM 0 HA PRO A 14 -1.026 -1.320 -1.760 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.619 -3.874 -0.171 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.905 -3.495 -1.300 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.011 -5.167 -2.050 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.569 -3.971 -3.192 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.993 -3.946 -1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.750 -3.465 -3.237 1.00 0.00 H new ATOM 200 N ALA A 15 -1.221 -0.390 0.435 1.00 0.00 N ATOM 201 CA ALA A 15 -1.282 0.315 1.709 1.00 0.00 C ATOM 202 C ALA A 15 -2.115 -0.475 2.717 1.00 0.00 C ATOM 203 O ALA A 15 -2.962 -1.285 2.342 1.00 0.00 O ATOM 204 CB ALA A 15 -1.891 1.717 1.489 1.00 0.00 C ATOM 0 H ALA A 15 -1.931 -0.104 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.274 0.419 2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.938 2.247 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.269 2.278 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -2.896 1.617 1.080 1.00 0.00 H new ATOM 210 N LEU A 16 -1.864 -0.230 3.999 1.00 0.00 N ATOM 211 CA LEU A 16 -2.583 -0.916 5.075 1.00 0.00 C ATOM 212 C LEU A 16 -3.525 0.051 5.792 1.00 0.00 C ATOM 213 O LEU A 16 -3.516 0.140 7.021 1.00 0.00 O ATOM 214 CB LEU A 16 -1.587 -1.503 6.089 1.00 0.00 C ATOM 215 CG LEU A 16 -0.631 -0.405 6.619 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.242 -0.706 8.072 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.644 -0.361 5.762 1.00 0.00 C ATOM 0 H LEU A 16 -1.166 0.440 4.322 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.169 -1.722 4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.130 -1.952 6.921 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.009 -2.299 5.619 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.142 0.556 6.567 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.430 0.071 8.437 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.139 -0.730 8.691 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.259 -1.673 8.122 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.311 0.413 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.147 -1.327 5.808 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.380 -0.138 4.728 1.00 0.00 H new ATOM 229 N ILE A 17 -4.337 0.772 5.020 1.00 0.00 N ATOM 230 CA ILE A 17 -5.282 1.727 5.594 1.00 0.00 C ATOM 231 C ILE A 17 -6.613 1.050 5.901 1.00 0.00 C ATOM 232 O ILE A 17 -7.678 1.579 5.584 1.00 0.00 O ATOM 233 CB ILE A 17 -5.501 2.887 4.621 1.00 0.00 C ATOM 234 CG1 ILE A 17 -5.941 2.348 3.257 1.00 0.00 C ATOM 235 CG2 ILE A 17 -4.200 3.673 4.460 1.00 0.00 C ATOM 236 CD1 ILE A 17 -6.344 3.518 2.356 1.00 0.00 C ATOM 0 H ILE A 17 -4.359 0.713 4.002 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.866 2.109 6.526 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.278 3.542 5.017 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.130 1.783 2.798 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.779 1.662 3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.357 4.499 3.767 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.890 4.066 5.428 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.423 3.015 4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.658 3.137 1.384 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.168 4.064 2.815 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.493 4.187 2.226 1.00 0.00 H new ATOM 248 N VAL A 18 -6.541 -0.125 6.521 1.00 0.00 N ATOM 249 CA VAL A 18 -7.741 -0.877 6.876 1.00 0.00 C ATOM 250 C VAL A 18 -8.236 -0.467 8.258 1.00 0.00 C ATOM 251 O VAL A 18 -7.564 0.280 8.971 1.00 0.00 O ATOM 252 CB VAL A 18 -7.438 -2.378 6.868 1.00 0.00 C ATOM 253 CG1 VAL A 18 -7.220 -2.847 5.429 1.00 0.00 C ATOM 254 CG2 VAL A 18 -6.175 -2.647 7.687 1.00 0.00 C ATOM 0 H VAL A 18 -5.666 -0.576 6.788 1.00 0.00 H new ATOM 0 HA VAL A 18 -8.516 -0.658 6.142 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.277 -2.920 7.304 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.004 -3.915 5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -8.119 -2.655 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.381 -2.305 4.993 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.959 -3.715 7.682 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.336 -2.105 7.251 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -6.329 -2.313 8.713 1.00 0.00 H new ATOM 264 N ILE A 19 -9.414 -0.959 8.633 1.00 0.00 N ATOM 265 CA ILE A 19 -9.995 -0.636 9.935 1.00 0.00 C ATOM 266 C ILE A 19 -9.527 -1.628 10.995 1.00 0.00 C ATOM 267 O ILE A 19 -9.271 -1.252 12.140 1.00 0.00 O ATOM 268 CB ILE A 19 -11.522 -0.665 9.843 1.00 0.00 C ATOM 269 CG1 ILE A 19 -12.121 -0.198 11.172 1.00 0.00 C ATOM 270 CG2 ILE A 19 -11.994 -2.088 9.541 1.00 0.00 C ATOM 271 CD1 ILE A 19 -13.618 0.059 10.995 1.00 0.00 C ATOM 0 H ILE A 19 -9.983 -1.580 8.058 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.665 0.363 10.222 1.00 0.00 H new ATOM 0 HB ILE A 19 -11.848 -0.001 9.043 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -11.959 -0.953 11.941 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -11.622 0.711 11.508 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.082 -2.104 9.476 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.569 -2.419 8.593 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.668 -2.756 10.338 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -14.044 0.392 11.941 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -13.768 0.830 10.239 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -14.110 -0.861 10.678 1.00 0.00 H new ATOM 283 N TYR A 20 -9.415 -2.897 10.609 1.00 0.00 N ATOM 284 CA TYR A 20 -8.972 -3.933 11.538 1.00 0.00 C ATOM 285 C TYR A 20 -7.440 -3.939 11.630 1.00 0.00 C ATOM 286 O TYR A 20 -6.762 -3.559 10.677 1.00 0.00 O ATOM 287 CB TYR A 20 -9.478 -5.304 11.063 1.00 0.00 C ATOM 288 CG TYR A 20 -9.445 -5.352 9.553 1.00 0.00 C ATOM 289 CD1 TYR A 20 -8.254 -5.660 8.886 1.00 0.00 C ATOM 290 CD2 TYR A 20 -10.609 -5.083 8.820 1.00 0.00 C ATOM 291 CE1 TYR A 20 -8.226 -5.699 7.486 1.00 0.00 C ATOM 292 CE2 TYR A 20 -10.580 -5.123 7.422 1.00 0.00 C ATOM 293 CZ TYR A 20 -9.387 -5.430 6.754 1.00 0.00 C ATOM 294 OH TYR A 20 -9.359 -5.466 5.374 1.00 0.00 O ATOM 0 H TYR A 20 -9.623 -3.230 9.668 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.380 -3.724 12.527 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.856 -6.098 11.477 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.493 -5.474 11.422 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.357 -5.868 9.450 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.528 -4.845 9.334 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.307 -5.937 6.971 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.477 -4.917 6.857 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.250 -5.256 5.023 1.00 0.00 H new ATOM 304 N PRO A 21 -6.881 -4.365 12.741 1.00 0.00 N ATOM 305 CA PRO A 21 -5.403 -4.415 12.923 1.00 0.00 C ATOM 306 C PRO A 21 -4.672 -4.820 11.643 1.00 0.00 C ATOM 307 O PRO A 21 -3.836 -4.053 11.195 1.00 0.00 O ATOM 308 CB PRO A 21 -5.230 -5.465 14.022 1.00 0.00 C ATOM 309 CG PRO A 21 -6.456 -5.336 14.873 1.00 0.00 C ATOM 310 CD PRO A 21 -7.585 -4.848 13.945 1.00 0.00 C ATOM 0 HA PRO A 21 -4.979 -3.444 13.178 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.144 -6.467 13.601 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.325 -5.284 14.602 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -6.714 -6.292 15.328 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.291 -4.630 15.687 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.279 -5.654 13.704 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -8.168 -4.054 14.411 1.00 0.00 H new TER 318 PRO A 21