USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 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 PHE N :NH3+ -133:sc= 0.0866 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.034) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.331) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 65.196 36.816 -18.591 1.00 0.00 N ATOM 2 CA PHE A 1 64.265 37.025 -17.461 1.00 0.00 C ATOM 3 C PHE A 1 65.044 37.572 -16.239 1.00 0.00 C ATOM 4 O PHE A 1 66.031 36.950 -15.828 1.00 0.00 O ATOM 5 CB PHE A 1 63.436 35.755 -17.141 1.00 0.00 C ATOM 6 CG PHE A 1 64.174 34.474 -16.673 1.00 0.00 C ATOM 7 CD1 PHE A 1 64.656 33.561 -17.604 1.00 0.00 C ATOM 8 CD2 PHE A 1 64.381 34.233 -15.320 1.00 0.00 C ATOM 9 CE1 PHE A 1 65.323 32.426 -17.186 1.00 0.00 C ATOM 10 CE2 PHE A 1 65.048 33.096 -14.909 1.00 0.00 C ATOM 11 CZ PHE A 1 65.518 32.193 -15.840 1.00 0.00 C ATOM 0 H1 PHE A 1 64.787 37.221 -19.457 1.00 0.00 H new ATOM 0 H2 PHE A 1 66.102 37.283 -18.385 1.00 0.00 H new ATOM 0 H3 PHE A 1 65.355 35.797 -18.726 1.00 0.00 H new ATOM 0 HA PHE A 1 63.527 37.775 -17.747 1.00 0.00 H new ATOM 0 HB2 PHE A 1 62.714 36.019 -16.369 1.00 0.00 H new ATOM 0 HB3 PHE A 1 62.867 35.499 -18.035 1.00 0.00 H new ATOM 0 HD1 PHE A 1 64.508 33.740 -18.659 1.00 0.00 H new ATOM 0 HD2 PHE A 1 64.019 34.938 -14.587 1.00 0.00 H new ATOM 0 HE1 PHE A 1 65.693 31.719 -17.914 1.00 0.00 H new ATOM 0 HE2 PHE A 1 65.202 32.913 -13.856 1.00 0.00 H new ATOM 0 HZ PHE A 1 66.038 31.304 -15.515 1.00 0.00 H new ATOM 23 N VAL A 2 64.574 38.705 -15.676 1.00 0.00 N ATOM 24 CA VAL A 2 65.203 39.371 -14.492 1.00 0.00 C ATOM 25 C VAL A 2 64.015 40.011 -13.720 1.00 0.00 C ATOM 26 O VAL A 2 63.415 40.962 -14.229 1.00 0.00 O ATOM 27 CB VAL A 2 66.385 40.392 -14.786 1.00 0.00 C ATOM 28 CG1 VAL A 2 67.712 39.696 -15.199 1.00 0.00 C ATOM 29 CG2 VAL A 2 66.115 41.590 -15.750 1.00 0.00 C ATOM 0 H VAL A 2 63.748 39.192 -16.022 1.00 0.00 H new ATOM 0 HA VAL A 2 65.742 38.626 -13.906 1.00 0.00 H new ATOM 0 HB VAL A 2 66.474 40.848 -13.800 1.00 0.00 H new ATOM 0 HG11 VAL A 2 68.476 40.451 -15.385 1.00 0.00 H new ATOM 0 HG12 VAL A 2 68.042 39.036 -14.397 1.00 0.00 H new ATOM 0 HG13 VAL A 2 67.550 39.113 -16.105 1.00 0.00 H new ATOM 0 HG21 VAL A 2 67.019 42.191 -15.845 1.00 0.00 H new ATOM 0 HG22 VAL A 2 65.827 41.210 -16.730 1.00 0.00 H new ATOM 0 HG23 VAL A 2 65.310 42.206 -15.348 1.00 0.00 H new ATOM 39 N ASN A 3 63.686 39.490 -12.503 1.00 0.00 N ATOM 40 CA ASN A 3 62.579 39.951 -11.595 1.00 0.00 C ATOM 41 C ASN A 3 61.181 39.898 -12.285 1.00 0.00 C ATOM 42 O ASN A 3 60.975 40.625 -13.263 1.00 0.00 O ATOM 43 CB ASN A 3 62.839 41.336 -10.927 1.00 0.00 C ATOM 44 CG ASN A 3 62.032 41.627 -9.649 1.00 0.00 C ATOM 45 OD1 ASN A 3 62.458 41.296 -8.543 1.00 0.00 O ATOM 46 ND2 ASN A 3 60.866 42.243 -9.772 1.00 0.00 N ATOM 0 H ASN A 3 64.202 38.705 -12.106 1.00 0.00 H new ATOM 0 HA ASN A 3 62.570 39.228 -10.779 1.00 0.00 H new ATOM 0 HB2 ASN A 3 63.900 41.409 -10.688 1.00 0.00 H new ATOM 0 HB3 ASN A 3 62.622 42.116 -11.656 1.00 0.00 H new ATOM 0 HD21 ASN A 3 60.308 42.449 -8.943 1.00 0.00 H new ATOM 0 HD22 ASN A 3 60.526 42.511 -10.695 1.00 0.00 H new ATOM 53 N GLN A 4 60.272 39.043 -11.768 1.00 0.00 N ATOM 54 CA GLN A 4 58.894 38.863 -12.301 1.00 0.00 C ATOM 55 C GLN A 4 57.968 38.885 -11.052 1.00 0.00 C ATOM 56 O GLN A 4 58.104 38.025 -10.173 1.00 0.00 O ATOM 57 CB GLN A 4 58.825 37.527 -13.100 1.00 0.00 C ATOM 58 CG GLN A 4 57.575 37.314 -13.983 1.00 0.00 C ATOM 59 CD GLN A 4 57.607 35.960 -14.701 1.00 0.00 C ATOM 60 OE1 GLN A 4 58.274 35.806 -15.723 1.00 0.00 O ATOM 61 NE2 GLN A 4 56.902 34.957 -14.197 1.00 0.00 N ATOM 0 H GLN A 4 60.471 38.451 -10.962 1.00 0.00 H new ATOM 0 HA GLN A 4 58.586 39.641 -13.000 1.00 0.00 H new ATOM 0 HB2 GLN A 4 59.707 37.465 -13.737 1.00 0.00 H new ATOM 0 HB3 GLN A 4 58.886 36.702 -12.390 1.00 0.00 H new ATOM 0 HG2 GLN A 4 56.679 37.376 -13.365 1.00 0.00 H new ATOM 0 HG3 GLN A 4 57.510 38.114 -14.720 1.00 0.00 H new ATOM 0 HE21 GLN A 4 56.352 35.095 -13.349 1.00 0.00 H new ATOM 0 HE22 GLN A 4 56.909 34.047 -14.657 1.00 0.00 H new ATOM 70 N HIS A 5 57.036 39.863 -11.012 1.00 0.00 N ATOM 71 CA HIS A 5 56.063 40.040 -9.898 1.00 0.00 C ATOM 72 C HIS A 5 54.793 39.190 -10.190 1.00 0.00 C ATOM 73 O HIS A 5 53.947 39.598 -10.995 1.00 0.00 O ATOM 74 CB HIS A 5 55.792 41.545 -9.618 1.00 0.00 C ATOM 75 CG HIS A 5 55.112 42.391 -10.695 1.00 0.00 C ATOM 76 ND1 HIS A 5 55.787 43.094 -11.677 1.00 0.00 N ATOM 77 CD2 HIS A 5 53.727 42.571 -10.825 1.00 0.00 C ATOM 78 CE1 HIS A 5 54.724 43.654 -12.335 1.00 0.00 C ATOM 79 NE2 HIS A 5 53.450 43.399 -11.899 1.00 0.00 N ATOM 0 H HIS A 5 56.933 40.557 -11.752 1.00 0.00 H new ATOM 0 HA HIS A 5 56.480 39.665 -8.963 1.00 0.00 H new ATOM 0 HB2 HIS A 5 55.181 41.607 -8.717 1.00 0.00 H new ATOM 0 HB3 HIS A 5 56.749 42.014 -9.387 1.00 0.00 H new ATOM 0 HD2 HIS A 5 52.983 42.127 -10.180 1.00 0.00 H new ATOM 0 HE1 HIS A 5 54.889 44.292 -13.191 1.00 0.00 H new ATOM 0 HE2 HIS A 5 52.554 43.726 -12.262 1.00 0.00 H new ATOM 88 N LEU A 6 54.714 38.004 -9.548 1.00 0.00 N ATOM 89 CA LEU A 6 53.582 37.047 -9.697 1.00 0.00 C ATOM 90 C LEU A 6 52.430 37.385 -8.706 1.00 0.00 C ATOM 91 O LEU A 6 52.700 37.684 -7.537 1.00 0.00 O ATOM 92 CB LEU A 6 54.067 35.561 -9.602 1.00 0.00 C ATOM 93 CG LEU A 6 54.653 34.907 -8.289 1.00 0.00 C ATOM 94 CD1 LEU A 6 54.614 33.359 -8.350 1.00 0.00 C ATOM 95 CD2 LEU A 6 56.089 35.374 -7.930 1.00 0.00 C ATOM 0 H LEU A 6 55.436 37.676 -8.906 1.00 0.00 H new ATOM 0 HA LEU A 6 53.168 37.159 -10.699 1.00 0.00 H new ATOM 0 HB2 LEU A 6 53.218 34.944 -9.897 1.00 0.00 H new ATOM 0 HB3 LEU A 6 54.831 35.440 -10.370 1.00 0.00 H new ATOM 0 HG LEU A 6 53.996 35.260 -7.494 1.00 0.00 H new ATOM 0 HD11 LEU A 6 55.026 32.948 -7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 6 53.583 33.025 -8.467 1.00 0.00 H new ATOM 0 HD13 LEU A 6 55.206 33.013 -9.198 1.00 0.00 H new ATOM 0 HD21 LEU A 6 56.415 34.878 -7.016 1.00 0.00 H new ATOM 0 HD22 LEU A 6 56.768 35.120 -8.744 1.00 0.00 H new ATOM 0 HD23 LEU A 6 56.093 36.453 -7.778 1.00 0.00 H new ATOM 107 N SER A 7 51.173 37.297 -9.193 1.00 0.00 N ATOM 108 CA SER A 7 49.954 37.578 -8.391 1.00 0.00 C ATOM 109 C SER A 7 49.484 36.294 -7.666 1.00 0.00 C ATOM 110 O SER A 7 49.394 35.233 -8.298 1.00 0.00 O ATOM 111 CB SER A 7 48.845 38.068 -9.331 1.00 0.00 C ATOM 112 OG SER A 7 49.224 39.287 -9.956 1.00 0.00 O ATOM 0 H SER A 7 50.971 37.029 -10.156 1.00 0.00 H new ATOM 0 HA SER A 7 50.179 38.341 -7.645 1.00 0.00 H new ATOM 0 HB2 SER A 7 48.642 37.312 -10.089 1.00 0.00 H new ATOM 0 HB3 SER A 7 47.922 38.212 -8.770 1.00 0.00 H new ATOM 0 HG SER A 7 48.507 39.585 -10.553 1.00 0.00 H new ATOM 118 N GLY A 8 49.179 36.429 -6.361 1.00 0.00 N ATOM 119 CA GLY A 8 48.721 35.303 -5.519 1.00 0.00 C ATOM 120 C GLY A 8 48.093 35.795 -4.212 1.00 0.00 C ATOM 121 O GLY A 8 46.866 35.922 -4.153 1.00 0.00 O ATOM 0 H GLY A 8 49.242 37.316 -5.861 1.00 0.00 H new ATOM 0 HA2 GLY A 8 47.994 34.708 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 8 49.564 34.649 -5.295 1.00 0.00 H new ATOM 125 N SER A 9 48.943 36.059 -3.197 1.00 0.00 N ATOM 126 CA SER A 9 48.502 36.539 -1.854 1.00 0.00 C ATOM 127 C SER A 9 47.961 37.998 -1.760 1.00 0.00 C ATOM 128 O SER A 9 47.004 38.177 -0.999 1.00 0.00 O ATOM 129 CB SER A 9 49.635 36.303 -0.841 1.00 0.00 C ATOM 130 OG SER A 9 49.953 34.920 -0.754 1.00 0.00 O ATOM 0 H SER A 9 49.954 35.948 -3.277 1.00 0.00 H new ATOM 0 HA SER A 9 47.619 35.945 -1.621 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.519 36.866 -1.139 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.336 36.675 0.139 1.00 0.00 H new ATOM 0 HG SER A 9 50.677 34.791 -0.106 1.00 0.00 H new ATOM 136 N HIS A 10 48.511 39.011 -2.490 1.00 0.00 N ATOM 137 CA HIS A 10 48.018 40.434 -2.458 1.00 0.00 C ATOM 138 C HIS A 10 46.505 40.595 -2.854 1.00 0.00 C ATOM 139 O HIS A 10 45.766 41.223 -2.081 1.00 0.00 O ATOM 140 CB HIS A 10 48.958 41.379 -3.260 1.00 0.00 C ATOM 141 CG HIS A 10 50.322 41.635 -2.635 1.00 0.00 C ATOM 142 ND1 HIS A 10 51.470 40.928 -2.950 1.00 0.00 N ATOM 143 CD2 HIS A 10 50.597 42.611 -1.666 1.00 0.00 C ATOM 144 CE1 HIS A 10 52.364 41.555 -2.122 1.00 0.00 C ATOM 145 NE2 HIS A 10 51.935 42.575 -1.314 1.00 0.00 N ATOM 0 H HIS A 10 49.304 38.873 -3.116 1.00 0.00 H new ATOM 0 HA HIS A 10 48.059 40.745 -1.414 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.107 40.956 -4.254 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.454 42.336 -3.393 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.869 43.293 -1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 10 53.399 41.247 -2.106 1.00 0.00 H new ATOM 0 HE2 HIS A 10 52.453 43.144 -0.645 1.00 0.00 H new ATOM 154 N LEU A 11 46.045 39.975 -3.983 1.00 0.00 N ATOM 155 CA LEU A 11 44.627 39.984 -4.445 1.00 0.00 C ATOM 156 C LEU A 11 43.734 39.240 -3.391 1.00 0.00 C ATOM 157 O LEU A 11 43.093 39.955 -2.624 1.00 0.00 O ATOM 158 CB LEU A 11 44.598 39.494 -5.949 1.00 0.00 C ATOM 159 CG LEU A 11 43.242 39.181 -6.682 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.363 40.431 -6.965 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.474 38.407 -8.004 1.00 0.00 C ATOM 0 H LEU A 11 46.660 39.449 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 11 44.172 40.974 -4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.111 40.253 -6.540 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.203 38.588 -6.000 1.00 0.00 H new ATOM 0 HG LEU A 11 42.690 38.558 -5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.448 40.125 -7.472 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.110 40.919 -6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.913 41.127 -7.598 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.515 38.208 -8.482 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.096 39.004 -8.671 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.975 37.463 -7.790 1.00 0.00 H new ATOM 173 N VAL A 12 43.821 37.892 -3.245 1.00 0.00 N ATOM 174 CA VAL A 12 43.049 37.033 -2.261 1.00 0.00 C ATOM 175 C VAL A 12 43.055 37.580 -0.791 1.00 0.00 C ATOM 176 O VAL A 12 42.118 37.222 -0.073 1.00 0.00 O ATOM 177 CB VAL A 12 43.425 35.486 -2.372 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.419 34.528 -1.660 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.671 34.896 -3.803 1.00 0.00 C ATOM 0 H VAL A 12 44.450 37.336 -3.824 1.00 0.00 H new ATOM 0 HA VAL A 12 42.005 37.109 -2.567 1.00 0.00 H new ATOM 0 HB VAL A 12 44.386 35.514 -1.857 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.749 33.497 -1.784 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.376 34.770 -0.598 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.429 34.648 -2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.917 33.837 -3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.770 35.015 -4.405 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.497 35.425 -4.278 1.00 0.00 H new ATOM 189 N GLU A 13 44.078 38.337 -0.309 1.00 0.00 N ATOM 190 CA GLU A 13 44.032 38.974 1.041 1.00 0.00 C ATOM 191 C GLU A 13 43.048 40.197 0.933 1.00 0.00 C ATOM 192 O GLU A 13 41.960 40.016 1.459 1.00 0.00 O ATOM 193 CB GLU A 13 45.404 39.340 1.674 1.00 0.00 C ATOM 194 CG GLU A 13 46.302 38.173 2.131 1.00 0.00 C ATOM 195 CD GLU A 13 47.620 38.675 2.704 1.00 0.00 C ATOM 196 OE1 GLU A 13 47.822 38.827 3.907 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.539 38.933 1.721 1.00 0.00 O ATOM 0 H GLU A 13 44.937 38.521 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 13 43.669 38.234 1.754 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.963 39.933 0.950 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.218 39.981 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.779 37.582 2.883 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.499 37.512 1.287 1.00 0.00 H new ATOM 205 N ALA A 14 43.247 41.253 0.095 1.00 0.00 N ATOM 206 CA ALA A 14 42.347 42.457 -0.014 1.00 0.00 C ATOM 207 C ALA A 14 40.790 42.377 0.107 1.00 0.00 C ATOM 208 O ALA A 14 40.213 43.312 0.673 1.00 0.00 O ATOM 209 CB ALA A 14 42.648 42.963 -1.451 1.00 0.00 C ATOM 0 H ALA A 14 44.047 41.301 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 14 42.580 43.053 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 14 42.048 43.849 -1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.706 43.214 -1.534 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.402 42.182 -2.171 1.00 0.00 H new ATOM 215 N LEU A 15 40.140 41.314 -0.397 1.00 0.00 N ATOM 216 CA LEU A 15 38.655 41.116 -0.371 1.00 0.00 C ATOM 217 C LEU A 15 37.989 40.697 0.944 1.00 0.00 C ATOM 218 O LEU A 15 36.839 41.068 1.211 1.00 0.00 O ATOM 219 CB LEU A 15 38.203 40.169 -1.566 1.00 0.00 C ATOM 220 CG LEU A 15 38.931 38.851 -2.036 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.153 39.190 -2.921 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.309 37.889 -0.875 1.00 0.00 C ATOM 0 H LEU A 15 40.632 40.542 -0.848 1.00 0.00 H new ATOM 0 HA LEU A 15 38.280 42.132 -0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.180 39.873 -1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.158 40.809 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 15 38.207 38.299 -2.635 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.642 38.268 -3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.823 39.744 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.857 39.798 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.805 37.007 -1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.981 38.399 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.406 37.586 -0.345 1.00 0.00 H new ATOM 234 N TYR A 16 38.741 39.955 1.737 1.00 0.00 N ATOM 235 CA TYR A 16 38.410 39.478 3.099 1.00 0.00 C ATOM 236 C TYR A 16 37.644 40.428 4.118 1.00 0.00 C ATOM 237 O TYR A 16 36.909 39.946 4.983 1.00 0.00 O ATOM 238 CB TYR A 16 39.886 39.156 3.528 1.00 0.00 C ATOM 239 CG TYR A 16 40.873 40.288 4.054 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.958 41.586 3.524 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.823 39.915 4.986 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.914 42.475 3.974 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.781 40.803 5.435 1.00 0.00 C ATOM 244 CZ TYR A 16 42.823 42.085 4.933 1.00 0.00 C ATOM 245 OH TYR A 16 43.781 42.962 5.369 1.00 0.00 O ATOM 0 H TYR A 16 39.665 39.640 1.441 1.00 0.00 H new ATOM 0 HA TYR A 16 37.658 38.689 3.105 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.829 38.399 4.310 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.369 38.691 2.669 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.266 41.893 2.754 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.816 38.906 5.372 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.949 43.477 3.574 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.498 40.492 6.180 1.00 0.00 H new ATOM 0 HH TYR A 16 44.339 42.527 6.047 1.00 0.00 H new ATOM 255 N LEU A 17 37.872 41.748 3.972 1.00 0.00 N ATOM 256 CA LEU A 17 37.342 42.861 4.781 1.00 0.00 C ATOM 257 C LEU A 17 35.890 43.288 4.397 1.00 0.00 C ATOM 258 O LEU A 17 35.043 43.320 5.295 1.00 0.00 O ATOM 259 CB LEU A 17 38.478 43.977 4.714 1.00 0.00 C ATOM 260 CG LEU A 17 39.009 44.597 6.058 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.905 43.630 6.891 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.788 45.912 5.803 1.00 0.00 C ATOM 0 H LEU A 17 38.479 42.089 3.227 1.00 0.00 H new ATOM 0 HA LEU A 17 37.165 42.589 5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.331 43.549 4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.102 44.795 4.099 1.00 0.00 H new ATOM 0 HG LEU A 17 38.113 44.798 6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.231 44.131 7.802 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.334 42.739 7.151 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.777 43.344 6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.142 46.315 6.752 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.640 45.710 5.154 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.131 46.637 5.323 1.00 0.00 H new ATOM 274 N VAL A 18 35.612 43.605 3.103 1.00 0.00 N ATOM 275 CA VAL A 18 34.262 44.029 2.590 1.00 0.00 C ATOM 276 C VAL A 18 33.352 42.755 2.364 1.00 0.00 C ATOM 277 O VAL A 18 32.247 42.757 2.918 1.00 0.00 O ATOM 278 CB VAL A 18 34.368 45.047 1.368 1.00 0.00 C ATOM 279 CG1 VAL A 18 33.008 45.493 0.739 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.179 46.353 1.657 1.00 0.00 C ATOM 0 H VAL A 18 36.322 43.576 2.371 1.00 0.00 H new ATOM 0 HA VAL A 18 33.747 44.624 3.344 1.00 0.00 H new ATOM 0 HB VAL A 18 34.909 44.423 0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.196 46.184 -0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.477 44.619 0.363 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.401 45.988 1.497 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.192 46.978 0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.710 46.899 2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.201 46.093 1.933 1.00 0.00 H new ATOM 290 N SER A 19 33.783 41.729 1.579 1.00 0.00 N ATOM 291 CA SER A 19 32.976 40.509 1.282 1.00 0.00 C ATOM 292 C SER A 19 32.498 39.621 2.478 1.00 0.00 C ATOM 293 O SER A 19 31.310 39.277 2.467 1.00 0.00 O ATOM 294 CB SER A 19 33.703 39.689 0.196 1.00 0.00 C ATOM 295 OG SER A 19 33.849 40.449 -0.998 1.00 0.00 O ATOM 0 H SER A 19 34.701 41.724 1.133 1.00 0.00 H new ATOM 0 HA SER A 19 32.018 40.891 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.684 39.384 0.560 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.143 38.778 -0.014 1.00 0.00 H new ATOM 0 HG SER A 19 34.314 39.912 -1.673 1.00 0.00 H new ATOM 301 N GLY A 20 33.363 39.260 3.462 1.00 0.00 N ATOM 302 CA GLY A 20 32.969 38.425 4.621 1.00 0.00 C ATOM 303 C GLY A 20 34.102 37.485 5.038 1.00 0.00 C ATOM 304 O GLY A 20 34.124 36.330 4.596 1.00 0.00 O ATOM 0 H GLY A 20 34.344 39.538 3.472 1.00 0.00 H new ATOM 0 HA2 GLY A 20 32.699 39.067 5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.084 37.842 4.368 1.00 0.00 H new ATOM 308 N GLU A 21 34.992 37.975 5.930 1.00 0.00 N ATOM 309 CA GLU A 21 36.180 37.221 6.462 1.00 0.00 C ATOM 310 C GLU A 21 35.965 35.713 6.854 1.00 0.00 C ATOM 311 O GLU A 21 36.845 34.908 6.529 1.00 0.00 O ATOM 312 CB GLU A 21 36.831 38.076 7.603 1.00 0.00 C ATOM 313 CG GLU A 21 38.307 37.806 7.993 1.00 0.00 C ATOM 314 CD GLU A 21 39.340 38.353 7.004 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.401 39.537 6.677 1.00 0.00 O ATOM 316 OE2 GLU A 21 40.175 37.373 6.537 1.00 0.00 O ATOM 0 H GLU A 21 34.916 38.917 6.314 1.00 0.00 H new ATOM 0 HA GLU A 21 36.867 37.103 5.624 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.753 39.124 7.315 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.224 37.946 8.499 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.495 38.243 8.973 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.452 36.730 8.091 1.00 0.00 H new ATOM 324 N ARG A 22 34.838 35.365 7.518 1.00 0.00 N ATOM 325 CA ARG A 22 34.500 33.962 7.919 1.00 0.00 C ATOM 326 C ARG A 22 34.222 32.931 6.774 1.00 0.00 C ATOM 327 O ARG A 22 34.552 31.759 6.988 1.00 0.00 O ATOM 328 CB ARG A 22 33.403 33.936 9.026 1.00 0.00 C ATOM 329 CG ARG A 22 31.946 34.402 8.723 1.00 0.00 C ATOM 330 CD ARG A 22 30.997 34.304 9.925 1.00 0.00 C ATOM 331 NE ARG A 22 29.636 34.759 9.540 1.00 0.00 N ATOM 332 CZ ARG A 22 28.518 34.694 10.309 1.00 0.00 C ATOM 333 NH1 ARG A 22 28.444 34.213 11.559 1.00 0.00 N ATOM 334 NH2 ARG A 22 27.399 35.147 9.775 1.00 0.00 N ATOM 0 H ARG A 22 34.130 36.045 7.796 1.00 0.00 H new ATOM 0 HA ARG A 22 35.437 33.588 8.332 1.00 0.00 H new ATOM 0 HB2 ARG A 22 33.341 32.911 9.390 1.00 0.00 H new ATOM 0 HB3 ARG A 22 33.768 34.546 9.852 1.00 0.00 H new ATOM 0 HG2 ARG A 22 31.971 35.435 8.376 1.00 0.00 H new ATOM 0 HG3 ARG A 22 31.545 33.801 7.907 1.00 0.00 H new ATOM 0 HD2 ARG A 22 30.957 33.275 10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.374 34.914 10.746 1.00 0.00 H new ATOM 0 HE ARG A 22 29.531 35.159 8.608 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.281 33.851 12.017 1.00 0.00 H new ATOM 0 HH12 ARG A 22 27.551 34.209 12.052 1.00 0.00 H new ATOM 0 HH21 ARG A 22 27.402 35.523 8.827 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.531 35.121 10.311 1.00 0.00 H new ATOM 348 N GLY A 23 33.626 33.347 5.629 1.00 0.00 N ATOM 349 CA GLY A 23 33.319 32.441 4.501 1.00 0.00 C ATOM 350 C GLY A 23 33.255 33.232 3.192 1.00 0.00 C ATOM 351 O GLY A 23 32.182 33.741 2.851 1.00 0.00 O ATOM 0 H GLY A 23 33.347 34.314 5.465 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.082 31.666 4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.368 31.938 4.677 1.00 0.00 H new ATOM 355 N PHE A 24 34.404 33.315 2.493 1.00 0.00 N ATOM 356 CA PHE A 24 34.542 34.037 1.200 1.00 0.00 C ATOM 357 C PHE A 24 35.164 33.051 0.182 1.00 0.00 C ATOM 358 O PHE A 24 36.309 32.631 0.383 1.00 0.00 O ATOM 359 CB PHE A 24 35.332 35.364 1.355 1.00 0.00 C ATOM 360 CG PHE A 24 36.802 35.311 1.845 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.091 35.350 3.204 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.845 35.192 0.935 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.400 35.282 3.640 1.00 0.00 C ATOM 364 CE2 PHE A 24 39.151 35.124 1.378 1.00 0.00 C ATOM 365 CZ PHE A 24 39.429 35.170 2.728 1.00 0.00 C ATOM 0 H PHE A 24 35.272 32.882 2.807 1.00 0.00 H new ATOM 0 HA PHE A 24 33.568 34.356 0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.326 35.866 0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 24 34.777 35.998 2.046 1.00 0.00 H new ATOM 0 HD1 PHE A 24 36.289 35.434 3.922 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.633 35.153 -0.123 1.00 0.00 H new ATOM 0 HE1 PHE A 24 38.618 35.317 4.697 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.957 35.035 0.665 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.452 35.118 3.071 1.00 0.00 H new ATOM 375 N PHE A 25 34.403 32.694 -0.876 1.00 0.00 N ATOM 376 CA PHE A 25 34.842 31.754 -1.948 1.00 0.00 C ATOM 377 C PHE A 25 34.376 32.311 -3.316 1.00 0.00 C ATOM 378 O PHE A 25 33.172 32.528 -3.493 1.00 0.00 O ATOM 379 CB PHE A 25 34.358 30.297 -1.711 1.00 0.00 C ATOM 380 CG PHE A 25 32.836 30.016 -1.613 1.00 0.00 C ATOM 381 CD1 PHE A 25 32.178 30.124 -0.394 1.00 0.00 C ATOM 382 CD2 PHE A 25 32.105 29.682 -2.748 1.00 0.00 C ATOM 383 CE1 PHE A 25 30.819 29.893 -0.312 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.746 29.453 -2.658 1.00 0.00 C ATOM 385 CZ PHE A 25 30.103 29.557 -1.442 1.00 0.00 C ATOM 0 H PHE A 25 33.457 33.050 -1.017 1.00 0.00 H new ATOM 0 HA PHE A 25 35.930 31.692 -1.933 1.00 0.00 H new ATOM 0 HB2 PHE A 25 34.754 29.683 -2.520 1.00 0.00 H new ATOM 0 HB3 PHE A 25 34.818 29.944 -0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 25 32.732 30.390 0.494 1.00 0.00 H new ATOM 0 HD2 PHE A 25 32.602 29.601 -3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.315 29.976 0.640 1.00 0.00 H new ATOM 0 HE2 PHE A 25 30.185 29.192 -3.543 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.040 29.376 -1.375 1.00 0.00 H new ATOM 395 N TYR A 26 35.326 32.513 -4.254 1.00 0.00 N ATOM 396 CA TYR A 26 35.055 33.039 -5.621 1.00 0.00 C ATOM 397 C TYR A 26 35.844 32.169 -6.629 1.00 0.00 C ATOM 398 O TYR A 26 37.078 32.143 -6.552 1.00 0.00 O ATOM 399 CB TYR A 26 35.363 34.556 -5.745 1.00 0.00 C ATOM 400 CG TYR A 26 36.812 35.049 -5.502 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.246 35.348 -4.216 1.00 0.00 C ATOM 402 CD2 TYR A 26 37.705 35.167 -6.561 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.544 35.765 -3.998 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.002 35.585 -6.335 1.00 0.00 C ATOM 405 CZ TYR A 26 39.421 35.884 -5.056 1.00 0.00 C ATOM 406 OH TYR A 26 40.709 36.296 -4.835 1.00 0.00 O ATOM 0 H TYR A 26 36.313 32.316 -4.088 1.00 0.00 H new ATOM 0 HA TYR A 26 33.991 32.965 -5.844 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.072 34.870 -6.747 1.00 0.00 H new ATOM 0 HB3 TYR A 26 34.714 35.082 -5.045 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.565 35.254 -3.383 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.383 34.931 -7.565 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.874 35.999 -2.996 1.00 0.00 H new ATOM 0 HE2 TYR A 26 39.690 35.678 -7.162 1.00 0.00 H new ATOM 0 HH TYR A 26 41.194 36.325 -5.686 1.00 0.00 H new ATOM 416 N THR A 27 35.129 31.482 -7.546 1.00 0.00 N ATOM 417 CA THR A 27 35.733 30.602 -8.583 1.00 0.00 C ATOM 418 C THR A 27 35.061 31.068 -9.942 1.00 0.00 C ATOM 419 O THR A 27 33.866 30.755 -10.047 1.00 0.00 O ATOM 420 CB THR A 27 35.544 29.103 -8.188 1.00 0.00 C ATOM 421 OG1 THR A 27 36.022 28.885 -6.864 1.00 0.00 O ATOM 422 CG2 THR A 27 36.268 28.074 -9.076 1.00 0.00 C ATOM 0 H THR A 27 34.111 31.519 -7.592 1.00 0.00 H new ATOM 0 HA THR A 27 36.815 30.687 -8.689 1.00 0.00 H new ATOM 0 HB THR A 27 34.472 28.943 -8.304 1.00 0.00 H new ATOM 0 HG1 THR A 27 35.899 27.943 -6.623 1.00 0.00 H new ATOM 0 HG21 THR A 27 36.065 27.069 -8.707 1.00 0.00 H new ATOM 0 HG22 THR A 27 35.911 28.163 -10.102 1.00 0.00 H new ATOM 0 HG23 THR A 27 37.342 28.261 -9.048 1.00 0.00 H new ATOM 430 N PRO A 28 35.680 31.754 -10.986 1.00 0.00 N ATOM 431 CA PRO A 28 34.949 32.172 -12.217 1.00 0.00 C ATOM 432 C PRO A 28 34.705 30.990 -13.201 1.00 0.00 C ATOM 433 O PRO A 28 35.617 30.190 -13.432 1.00 0.00 O ATOM 434 CB PRO A 28 35.833 33.285 -12.804 1.00 0.00 C ATOM 435 CG PRO A 28 37.256 33.009 -12.321 1.00 0.00 C ATOM 436 CD PRO A 28 37.042 32.363 -10.958 1.00 0.00 C ATOM 0 HA PRO A 28 33.939 32.523 -12.008 1.00 0.00 H new ATOM 0 HB2 PRO A 28 35.786 33.284 -13.893 1.00 0.00 H new ATOM 0 HB3 PRO A 28 35.494 34.266 -12.471 1.00 0.00 H new ATOM 0 HG2 PRO A 28 37.791 32.346 -13.001 1.00 0.00 H new ATOM 0 HG3 PRO A 28 37.840 33.926 -12.245 1.00 0.00 H new ATOM 0 HD2 PRO A 28 37.802 31.606 -10.764 1.00 0.00 H new ATOM 0 HD3 PRO A 28 37.120 33.103 -10.162 1.00 0.00 H new ATOM 444 N LYS A 29 33.476 30.912 -13.777 1.00 0.00 N ATOM 445 CA LYS A 29 33.010 29.865 -14.757 1.00 0.00 C ATOM 446 C LYS A 29 33.025 28.440 -14.130 1.00 0.00 C ATOM 447 O LYS A 29 34.054 28.059 -13.562 1.00 0.00 O ATOM 448 CB LYS A 29 33.728 29.837 -16.154 1.00 0.00 C ATOM 449 CG LYS A 29 33.593 31.073 -17.094 1.00 0.00 C ATOM 450 CD LYS A 29 32.271 31.256 -17.894 1.00 0.00 C ATOM 451 CE LYS A 29 32.074 30.438 -19.192 1.00 0.00 C ATOM 452 NZ LYS A 29 31.692 29.036 -18.938 1.00 0.00 N ATOM 0 H LYS A 29 32.748 31.596 -13.572 1.00 0.00 H new ATOM 0 HA LYS A 29 31.989 30.179 -14.972 1.00 0.00 H new ATOM 0 HB2 LYS A 29 34.791 29.673 -15.975 1.00 0.00 H new ATOM 0 HB3 LYS A 29 33.358 28.967 -16.697 1.00 0.00 H new ATOM 0 HG2 LYS A 29 33.741 31.967 -16.489 1.00 0.00 H new ATOM 0 HG3 LYS A 29 34.412 31.035 -17.812 1.00 0.00 H new ATOM 0 HD2 LYS A 29 31.443 31.020 -17.225 1.00 0.00 H new ATOM 0 HD3 LYS A 29 32.182 32.312 -18.151 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.305 30.913 -19.801 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.997 30.458 -19.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 31.299 28.621 -19.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.531 28.495 -18.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.977 29.002 -18.184 1.00 0.00 H new ATOM 466 N ALA A 30 31.903 27.697 -14.252 1.00 0.00 N ATOM 467 CA ALA A 30 31.764 26.325 -13.712 1.00 0.00 C ATOM 468 C ALA A 30 32.165 25.285 -14.759 1.00 0.00 C ATOM 469 O ALA A 30 31.665 25.333 -15.906 1.00 0.00 O ATOM 470 CB ALA A 30 30.312 26.117 -13.282 1.00 0.00 C ATOM 471 OXT ALA A 30 32.994 24.409 -14.432 1.00 0.00 O ATOM 0 H ALA A 30 31.066 28.032 -14.729 1.00 0.00 H new ATOM 0 HA ALA A 30 32.427 26.202 -12.855 1.00 0.00 H new ATOM 0 HB1 ALA A 30 30.192 25.110 -12.881 1.00 0.00 H new ATOM 0 HB2 ALA A 30 30.052 26.846 -12.515 1.00 0.00 H new ATOM 0 HB3 ALA A 30 29.656 26.246 -14.143 1.00 0.00 H new TER 477 ALA A 30