USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -1.58 K(o=-1.6,f=-3.6!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) 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 -160:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.201) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 56.811 29.055 -12.631 1.00 0.00 N ATOM 2 CA PHE A 1 57.331 27.686 -12.804 1.00 0.00 C ATOM 3 C PHE A 1 57.897 27.259 -11.430 1.00 0.00 C ATOM 4 O PHE A 1 58.849 27.872 -10.934 1.00 0.00 O ATOM 5 CB PHE A 1 58.379 27.660 -13.945 1.00 0.00 C ATOM 6 CG PHE A 1 58.781 26.244 -14.418 1.00 0.00 C ATOM 7 CD1 PHE A 1 58.060 25.591 -15.414 1.00 0.00 C ATOM 8 CD2 PHE A 1 59.883 25.606 -13.860 1.00 0.00 C ATOM 9 CE1 PHE A 1 58.430 24.328 -15.832 1.00 0.00 C ATOM 10 CE2 PHE A 1 60.249 24.344 -14.284 1.00 0.00 C ATOM 11 CZ PHE A 1 59.524 23.705 -15.268 1.00 0.00 C ATOM 0 H1 PHE A 1 56.416 29.393 -13.532 1.00 0.00 H new ATOM 0 H2 PHE A 1 56.066 29.054 -11.905 1.00 0.00 H new ATOM 0 H3 PHE A 1 57.583 29.685 -12.334 1.00 0.00 H new ATOM 0 HA PHE A 1 56.561 26.976 -13.105 1.00 0.00 H new ATOM 0 HB2 PHE A 1 57.984 28.214 -14.796 1.00 0.00 H new ATOM 0 HB3 PHE A 1 59.274 28.185 -13.611 1.00 0.00 H new ATOM 0 HD1 PHE A 1 57.205 26.076 -15.863 1.00 0.00 H new ATOM 0 HD2 PHE A 1 60.456 26.101 -13.090 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.862 23.827 -16.602 1.00 0.00 H new ATOM 0 HE2 PHE A 1 61.106 23.856 -13.844 1.00 0.00 H new ATOM 0 HZ PHE A 1 59.813 22.718 -15.597 1.00 0.00 H new ATOM 23 N VAL A 2 57.295 26.202 -10.823 1.00 0.00 N ATOM 24 CA VAL A 2 57.657 25.609 -9.478 1.00 0.00 C ATOM 25 C VAL A 2 56.858 26.502 -8.466 1.00 0.00 C ATOM 26 O VAL A 2 57.338 27.585 -8.114 1.00 0.00 O ATOM 27 CB VAL A 2 59.184 25.351 -9.086 1.00 0.00 C ATOM 28 CG1 VAL A 2 59.407 24.631 -7.720 1.00 0.00 C ATOM 29 CG2 VAL A 2 59.991 24.578 -10.169 1.00 0.00 C ATOM 0 H VAL A 2 56.515 25.712 -11.260 1.00 0.00 H new ATOM 0 HA VAL A 2 57.383 24.554 -9.481 1.00 0.00 H new ATOM 0 HB VAL A 2 59.561 26.370 -9.002 1.00 0.00 H new ATOM 0 HG11 VAL A 2 60.475 24.503 -7.546 1.00 0.00 H new ATOM 0 HG12 VAL A 2 58.978 25.232 -6.918 1.00 0.00 H new ATOM 0 HG13 VAL A 2 58.923 23.655 -7.740 1.00 0.00 H new ATOM 0 HG21 VAL A 2 61.018 24.442 -9.830 1.00 0.00 H new ATOM 0 HG22 VAL A 2 59.533 23.604 -10.338 1.00 0.00 H new ATOM 0 HG23 VAL A 2 59.989 25.146 -11.099 1.00 0.00 H new ATOM 39 N ASN A 3 55.661 26.030 -8.050 1.00 0.00 N ATOM 40 CA ASN A 3 54.764 26.742 -7.099 1.00 0.00 C ATOM 41 C ASN A 3 54.254 25.676 -6.094 1.00 0.00 C ATOM 42 O ASN A 3 53.624 24.694 -6.507 1.00 0.00 O ATOM 43 CB ASN A 3 53.605 27.409 -7.885 1.00 0.00 C ATOM 44 CG ASN A 3 52.767 28.413 -7.077 1.00 0.00 C ATOM 45 OD1 ASN A 3 53.104 29.593 -6.990 1.00 0.00 O ATOM 46 ND2 ASN A 3 51.669 27.974 -6.480 1.00 0.00 N ATOM 0 H ASN A 3 55.283 25.137 -8.365 1.00 0.00 H new ATOM 0 HA ASN A 3 55.277 27.539 -6.560 1.00 0.00 H new ATOM 0 HB2 ASN A 3 54.021 27.921 -8.752 1.00 0.00 H new ATOM 0 HB3 ASN A 3 52.945 26.628 -8.262 1.00 0.00 H new ATOM 0 HD21 ASN A 3 51.091 28.617 -5.939 1.00 0.00 H new ATOM 0 HD22 ASN A 3 51.402 26.993 -6.561 1.00 0.00 H new ATOM 53 N GLN A 4 54.535 25.892 -4.789 1.00 0.00 N ATOM 54 CA GLN A 4 54.120 24.971 -3.679 1.00 0.00 C ATOM 55 C GLN A 4 53.614 25.793 -2.443 1.00 0.00 C ATOM 56 O GLN A 4 52.437 25.620 -2.104 1.00 0.00 O ATOM 57 CB GLN A 4 55.210 23.902 -3.325 1.00 0.00 C ATOM 58 CG GLN A 4 55.427 22.751 -4.331 1.00 0.00 C ATOM 59 CD GLN A 4 56.539 21.799 -3.876 1.00 0.00 C ATOM 60 OE1 GLN A 4 57.722 22.089 -4.044 1.00 0.00 O ATOM 61 NE2 GLN A 4 56.197 20.658 -3.295 1.00 0.00 N ATOM 0 H GLN A 4 55.055 26.707 -4.464 1.00 0.00 H new ATOM 0 HA GLN A 4 53.277 24.379 -4.035 1.00 0.00 H new ATOM 0 HB2 GLN A 4 56.160 24.420 -3.195 1.00 0.00 H new ATOM 0 HB3 GLN A 4 54.952 23.463 -2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 4 54.498 22.194 -4.451 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.679 23.164 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 4 55.212 20.429 -3.161 1.00 0.00 H new ATOM 0 HE22 GLN A 4 56.919 20.009 -2.981 1.00 0.00 H new ATOM 70 N HIS A 5 54.441 26.653 -1.780 1.00 0.00 N ATOM 71 CA HIS A 5 54.030 27.462 -0.591 1.00 0.00 C ATOM 72 C HIS A 5 53.440 28.864 -0.955 1.00 0.00 C ATOM 73 O HIS A 5 52.296 29.116 -0.560 1.00 0.00 O ATOM 74 CB HIS A 5 55.143 27.451 0.496 1.00 0.00 C ATOM 75 CG HIS A 5 56.434 28.204 0.196 1.00 0.00 C ATOM 76 ND1 HIS A 5 56.634 29.546 0.466 1.00 0.00 N ATOM 77 CD2 HIS A 5 57.583 27.642 -0.381 1.00 0.00 C ATOM 78 CE1 HIS A 5 57.921 29.685 0.018 1.00 0.00 C ATOM 79 NE2 HIS A 5 58.574 28.600 -0.507 1.00 0.00 N ATOM 0 H HIS A 5 55.412 26.805 -2.054 1.00 0.00 H new ATOM 0 HA HIS A 5 53.171 26.974 -0.130 1.00 0.00 H new ATOM 0 HB2 HIS A 5 54.720 27.862 1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 5 55.401 26.412 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 5 57.680 26.610 -0.683 1.00 0.00 H new ATOM 0 HE1 HIS A 5 58.418 30.642 0.078 1.00 0.00 H new ATOM 0 HE2 HIS A 5 59.519 28.521 -0.883 1.00 0.00 H new ATOM 88 N LEU A 6 54.185 29.747 -1.675 1.00 0.00 N ATOM 89 CA LEU A 6 53.718 31.105 -2.063 1.00 0.00 C ATOM 90 C LEU A 6 53.062 30.999 -3.466 1.00 0.00 C ATOM 91 O LEU A 6 53.734 30.586 -4.418 1.00 0.00 O ATOM 92 CB LEU A 6 54.934 32.089 -2.020 1.00 0.00 C ATOM 93 CG LEU A 6 54.683 33.641 -2.136 1.00 0.00 C ATOM 94 CD1 LEU A 6 54.066 34.305 -0.871 1.00 0.00 C ATOM 95 CD2 LEU A 6 55.976 34.399 -2.531 1.00 0.00 C ATOM 0 H LEU A 6 55.128 29.535 -2.003 1.00 0.00 H new ATOM 0 HA LEU A 6 52.970 31.499 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 6 55.463 31.913 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 6 55.611 31.807 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 6 53.937 33.727 -2.926 1.00 0.00 H new ATOM 0 HD11 LEU A 6 53.932 35.372 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 6 53.100 33.849 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 6 54.734 34.160 -0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 6 55.765 35.466 -2.602 1.00 0.00 H new ATOM 0 HD22 LEU A 6 56.742 34.230 -1.775 1.00 0.00 H new ATOM 0 HD23 LEU A 6 56.331 34.035 -3.495 1.00 0.00 H new ATOM 107 N SER A 7 51.772 31.382 -3.556 1.00 0.00 N ATOM 108 CA SER A 7 50.974 31.354 -4.817 1.00 0.00 C ATOM 109 C SER A 7 50.419 32.745 -5.261 1.00 0.00 C ATOM 110 O SER A 7 50.632 33.074 -6.434 1.00 0.00 O ATOM 111 CB SER A 7 49.890 30.266 -4.696 1.00 0.00 C ATOM 112 OG SER A 7 48.961 30.614 -3.679 1.00 0.00 O ATOM 0 H SER A 7 51.243 31.724 -2.754 1.00 0.00 H new ATOM 0 HA SER A 7 51.645 31.094 -5.635 1.00 0.00 H new ATOM 0 HB2 SER A 7 49.372 30.150 -5.648 1.00 0.00 H new ATOM 0 HB3 SER A 7 50.351 29.306 -4.465 1.00 0.00 H new ATOM 0 HG SER A 7 48.275 29.918 -3.610 1.00 0.00 H new ATOM 118 N GLY A 8 49.740 33.531 -4.384 1.00 0.00 N ATOM 119 CA GLY A 8 49.194 34.853 -4.745 1.00 0.00 C ATOM 120 C GLY A 8 48.459 35.482 -3.558 1.00 0.00 C ATOM 121 O GLY A 8 47.244 35.295 -3.441 1.00 0.00 O ATOM 0 H GLY A 8 49.560 33.263 -3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.002 35.509 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.511 34.751 -5.588 1.00 0.00 H new ATOM 125 N SER A 9 49.212 36.211 -2.710 1.00 0.00 N ATOM 126 CA SER A 9 48.664 36.897 -1.503 1.00 0.00 C ATOM 127 C SER A 9 47.862 38.207 -1.754 1.00 0.00 C ATOM 128 O SER A 9 46.886 38.398 -1.020 1.00 0.00 O ATOM 129 CB SER A 9 49.806 37.135 -0.500 1.00 0.00 C ATOM 130 OG SER A 9 50.388 35.901 -0.099 1.00 0.00 O ATOM 0 H SER A 9 50.215 36.346 -2.834 1.00 0.00 H new ATOM 0 HA SER A 9 47.912 36.218 -1.101 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.567 37.772 -0.952 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.425 37.664 0.374 1.00 0.00 H new ATOM 0 HG SER A 9 51.113 36.073 0.537 1.00 0.00 H new ATOM 136 N HIS A 10 48.221 39.088 -2.734 1.00 0.00 N ATOM 137 CA HIS A 10 47.478 40.360 -3.041 1.00 0.00 C ATOM 138 C HIS A 10 45.933 40.213 -3.277 1.00 0.00 C ATOM 139 O HIS A 10 45.167 40.935 -2.623 1.00 0.00 O ATOM 140 CB HIS A 10 48.219 41.183 -4.130 1.00 0.00 C ATOM 141 CG HIS A 10 48.249 40.620 -5.548 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.345 40.954 -6.541 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.197 39.707 -6.033 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.839 40.195 -7.570 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.945 39.414 -7.362 1.00 0.00 N ATOM 0 H HIS A 10 49.032 38.941 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 10 47.497 40.942 -2.120 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.762 42.172 -4.172 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.249 41.321 -3.802 1.00 0.00 H new ATOM 0 HD2 HIS A 10 50.008 39.292 -5.452 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.360 40.213 -8.538 1.00 0.00 H new ATOM 0 HE2 HIS A 10 49.441 38.794 -8.003 1.00 0.00 H new ATOM 154 N LEU A 11 45.501 39.245 -4.136 1.00 0.00 N ATOM 155 CA LEU A 11 44.070 38.935 -4.421 1.00 0.00 C ATOM 156 C LEU A 11 43.384 38.400 -3.116 1.00 0.00 C ATOM 157 O LEU A 11 42.697 39.207 -2.494 1.00 0.00 O ATOM 158 CB LEU A 11 44.013 38.051 -5.731 1.00 0.00 C ATOM 159 CG LEU A 11 42.676 37.369 -6.203 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.590 38.362 -6.702 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.935 36.300 -7.296 1.00 0.00 C ATOM 0 H LEU A 11 46.147 38.651 -4.656 1.00 0.00 H new ATOM 0 HA LEU A 11 43.460 39.804 -4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.356 38.680 -6.553 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.749 37.256 -5.609 1.00 0.00 H new ATOM 0 HG LEU A 11 42.282 36.895 -5.304 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.703 37.807 -7.008 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.329 39.050 -5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.976 38.926 -7.551 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.989 35.851 -7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.405 36.770 -8.160 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.594 35.527 -6.900 1.00 0.00 H new ATOM 173 N VAL A 12 43.693 37.169 -2.631 1.00 0.00 N ATOM 174 CA VAL A 12 43.144 36.523 -1.372 1.00 0.00 C ATOM 175 C VAL A 12 43.189 37.446 -0.107 1.00 0.00 C ATOM 176 O VAL A 12 42.388 37.181 0.794 1.00 0.00 O ATOM 177 CB VAL A 12 43.746 35.066 -1.118 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.946 34.214 -0.084 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.998 34.147 -2.363 1.00 0.00 C ATOM 0 H VAL A 12 44.356 36.562 -3.113 1.00 0.00 H new ATOM 0 HA VAL A 12 42.080 36.381 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 12 44.721 35.360 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.421 33.240 0.030 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.934 34.727 0.878 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.923 34.080 -0.437 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.407 33.192 -2.033 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.057 33.977 -2.886 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.705 34.632 -3.036 1.00 0.00 H new ATOM 189 N GLU A 13 44.120 38.427 0.029 1.00 0.00 N ATOM 190 CA GLU A 13 44.096 39.401 1.161 1.00 0.00 C ATOM 191 C GLU A 13 42.924 40.407 0.860 1.00 0.00 C ATOM 192 O GLU A 13 41.906 40.204 1.508 1.00 0.00 O ATOM 193 CB GLU A 13 45.448 40.096 1.491 1.00 0.00 C ATOM 194 CG GLU A 13 46.561 39.221 2.101 1.00 0.00 C ATOM 195 CD GLU A 13 47.828 40.026 2.352 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.169 40.424 3.465 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.529 40.250 1.197 1.00 0.00 O ATOM 0 H GLU A 13 44.892 38.567 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 13 43.919 38.855 2.088 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.833 40.540 0.573 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.247 40.916 2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.212 38.788 3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.783 38.392 1.429 1.00 0.00 H new ATOM 205 N ALA A 14 42.903 41.226 -0.229 1.00 0.00 N ATOM 206 CA ALA A 14 41.832 42.235 -0.547 1.00 0.00 C ATOM 207 C ALA A 14 40.315 42.005 -0.254 1.00 0.00 C ATOM 208 O ALA A 14 39.650 42.989 0.086 1.00 0.00 O ATOM 209 CB ALA A 14 41.955 42.361 -2.090 1.00 0.00 C ATOM 0 H ALA A 14 43.643 41.209 -0.930 1.00 0.00 H new ATOM 0 HA ALA A 14 42.036 43.068 0.126 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.219 43.077 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.956 42.706 -2.348 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.776 41.389 -2.550 1.00 0.00 H new ATOM 215 N LEU A 15 39.787 40.775 -0.375 1.00 0.00 N ATOM 216 CA LEU A 15 38.348 40.430 -0.134 1.00 0.00 C ATOM 217 C LEU A 15 37.849 40.363 1.315 1.00 0.00 C ATOM 218 O LEU A 15 36.692 40.697 1.599 1.00 0.00 O ATOM 219 CB LEU A 15 37.947 39.120 -0.944 1.00 0.00 C ATOM 220 CG LEU A 15 38.828 37.823 -1.114 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.892 38.032 -2.217 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.460 37.312 0.209 1.00 0.00 C ATOM 0 H LEU A 15 40.347 39.967 -0.648 1.00 0.00 H new ATOM 0 HA LEU A 15 37.822 41.306 -0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.008 38.781 -0.507 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.724 39.458 -1.956 1.00 0.00 H new ATOM 0 HG LEU A 15 38.150 37.029 -1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.491 37.127 -2.321 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.397 38.250 -3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.539 38.866 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.050 36.418 0.009 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.104 38.086 0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.670 37.073 0.921 1.00 0.00 H new ATOM 234 N TYR A 16 38.751 39.959 2.192 1.00 0.00 N ATOM 235 CA TYR A 16 38.599 39.871 3.661 1.00 0.00 C ATOM 236 C TYR A 16 37.794 40.992 4.451 1.00 0.00 C ATOM 237 O TYR A 16 37.123 40.694 5.441 1.00 0.00 O ATOM 238 CB TYR A 16 40.139 39.838 3.983 1.00 0.00 C ATOM 239 CG TYR A 16 41.025 41.161 4.016 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.910 42.231 3.111 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.130 41.149 4.849 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.863 43.229 3.060 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.071 42.159 4.815 1.00 0.00 C ATOM 244 CZ TYR A 16 42.941 43.197 3.917 1.00 0.00 C ATOM 245 OH TYR A 16 43.887 44.186 3.870 1.00 0.00 O ATOM 0 H TYR A 16 39.678 39.660 1.891 1.00 0.00 H new ATOM 0 HA TYR A 16 37.962 39.048 3.984 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.246 39.365 4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.598 39.171 3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.062 42.273 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.259 40.331 5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.763 44.035 2.348 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.911 42.136 5.494 1.00 0.00 H new ATOM 0 HH TYR A 16 44.578 44.010 4.543 1.00 0.00 H new ATOM 255 N LEU A 17 37.913 42.243 3.967 1.00 0.00 N ATOM 256 CA LEU A 17 37.320 43.489 4.483 1.00 0.00 C ATOM 257 C LEU A 17 35.840 43.731 4.063 1.00 0.00 C ATOM 258 O LEU A 17 35.013 43.944 4.957 1.00 0.00 O ATOM 259 CB LEU A 17 38.382 44.626 4.122 1.00 0.00 C ATOM 260 CG LEU A 17 39.227 45.374 5.212 1.00 0.00 C ATOM 261 CD1 LEU A 17 38.423 46.352 6.096 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.167 44.491 6.076 1.00 0.00 C ATOM 0 H LEU A 17 38.474 42.422 3.134 1.00 0.00 H new ATOM 0 HA LEU A 17 37.171 43.462 5.562 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.095 44.177 3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.840 45.393 3.568 1.00 0.00 H new ATOM 0 HG LEU A 17 39.885 45.972 4.582 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.090 46.821 6.819 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.969 47.120 5.469 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.642 45.806 6.625 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.698 45.118 6.793 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.577 43.747 6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 17 40.887 43.987 5.431 1.00 0.00 H new ATOM 274 N VAL A 18 35.512 43.697 2.744 1.00 0.00 N ATOM 275 CA VAL A 18 34.124 43.910 2.195 1.00 0.00 C ATOM 276 C VAL A 18 33.276 42.589 2.399 1.00 0.00 C ATOM 277 O VAL A 18 32.222 42.697 3.037 1.00 0.00 O ATOM 278 CB VAL A 18 34.132 44.540 0.730 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.727 44.735 0.076 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.886 45.904 0.596 1.00 0.00 C ATOM 0 H VAL A 18 36.203 43.520 2.015 1.00 0.00 H new ATOM 0 HA VAL A 18 33.605 44.683 2.762 1.00 0.00 H new ATOM 0 HB VAL A 18 34.678 43.763 0.195 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.845 45.169 -0.917 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.227 43.770 -0.007 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.127 45.402 0.695 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.834 46.248 -0.437 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.421 46.643 1.249 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.929 45.773 0.883 1.00 0.00 H new ATOM 290 N SER A 19 33.710 41.409 1.880 1.00 0.00 N ATOM 291 CA SER A 19 32.971 40.118 2.013 1.00 0.00 C ATOM 292 C SER A 19 32.703 39.567 3.453 1.00 0.00 C ATOM 293 O SER A 19 31.581 39.094 3.666 1.00 0.00 O ATOM 294 CB SER A 19 33.660 39.074 1.113 1.00 0.00 C ATOM 295 OG SER A 19 32.891 37.880 1.057 1.00 0.00 O ATOM 0 H SER A 19 34.582 41.323 1.357 1.00 0.00 H new ATOM 0 HA SER A 19 31.954 40.336 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.788 39.479 0.109 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.656 38.854 1.498 1.00 0.00 H new ATOM 0 HG SER A 19 33.460 37.138 0.764 1.00 0.00 H new ATOM 301 N GLY A 20 33.677 39.622 4.397 1.00 0.00 N ATOM 302 CA GLY A 20 33.509 39.128 5.787 1.00 0.00 C ATOM 303 C GLY A 20 34.437 37.948 6.128 1.00 0.00 C ATOM 304 O GLY A 20 34.931 37.234 5.244 1.00 0.00 O ATOM 0 H GLY A 20 34.602 40.011 4.215 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.701 39.945 6.482 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.473 38.822 5.934 1.00 0.00 H new ATOM 308 N GLU A 21 34.595 37.724 7.452 1.00 0.00 N ATOM 309 CA GLU A 21 35.458 36.642 8.056 1.00 0.00 C ATOM 310 C GLU A 21 35.468 35.231 7.366 1.00 0.00 C ATOM 311 O GLU A 21 36.548 34.632 7.314 1.00 0.00 O ATOM 312 CB GLU A 21 35.175 36.494 9.589 1.00 0.00 C ATOM 313 CG GLU A 21 35.683 37.615 10.527 1.00 0.00 C ATOM 314 CD GLU A 21 35.285 37.374 11.977 1.00 0.00 C ATOM 315 OE1 GLU A 21 34.166 37.622 12.423 1.00 0.00 O ATOM 316 OE2 GLU A 21 36.318 36.854 12.712 1.00 0.00 O ATOM 0 H GLU A 21 34.125 38.291 8.157 1.00 0.00 H new ATOM 0 HA GLU A 21 36.465 37.015 7.867 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.097 36.407 9.724 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.615 35.554 9.922 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.769 37.682 10.456 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.282 38.573 10.196 1.00 0.00 H new ATOM 324 N ARG A 22 34.313 34.735 6.861 1.00 0.00 N ATOM 325 CA ARG A 22 34.205 33.415 6.158 1.00 0.00 C ATOM 326 C ARG A 22 34.772 33.423 4.696 1.00 0.00 C ATOM 327 O ARG A 22 35.387 32.412 4.341 1.00 0.00 O ATOM 328 CB ARG A 22 32.743 32.866 6.184 1.00 0.00 C ATOM 329 CG ARG A 22 32.214 32.316 7.540 1.00 0.00 C ATOM 330 CD ARG A 22 30.755 31.816 7.553 1.00 0.00 C ATOM 331 NE ARG A 22 29.747 32.913 7.631 1.00 0.00 N ATOM 332 CZ ARG A 22 28.433 32.777 7.947 1.00 0.00 C ATOM 333 NH1 ARG A 22 27.807 31.630 8.246 1.00 0.00 N ATOM 334 NH2 ARG A 22 27.705 33.877 7.960 1.00 0.00 N ATOM 0 H ARG A 22 33.425 35.232 6.925 1.00 0.00 H new ATOM 0 HA ARG A 22 34.843 32.737 6.725 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.076 33.665 5.860 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.668 32.069 5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.860 31.495 7.851 1.00 0.00 H new ATOM 0 HG3 ARG A 22 32.313 33.101 8.290 1.00 0.00 H new ATOM 0 HD2 ARG A 22 30.573 31.230 6.652 1.00 0.00 H new ATOM 0 HD3 ARG A 22 30.617 31.146 8.402 1.00 0.00 H new ATOM 0 HE ARG A 22 30.076 33.857 7.427 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.326 30.752 8.249 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.812 31.636 8.470 1.00 0.00 H new ATOM 0 HH21 ARG A 22 28.134 34.775 7.739 1.00 0.00 H new ATOM 0 HH22 ARG A 22 26.713 33.829 8.191 1.00 0.00 H new ATOM 348 N GLY A 23 34.563 34.491 3.876 1.00 0.00 N ATOM 349 CA GLY A 23 35.069 34.566 2.485 1.00 0.00 C ATOM 350 C GLY A 23 34.159 33.846 1.467 1.00 0.00 C ATOM 351 O GLY A 23 33.559 32.813 1.790 1.00 0.00 O ATOM 0 H GLY A 23 34.041 35.318 4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 23 35.168 35.613 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.066 34.128 2.444 1.00 0.00 H new ATOM 355 N PHE A 24 34.101 34.403 0.240 1.00 0.00 N ATOM 356 CA PHE A 24 33.285 33.861 -0.885 1.00 0.00 C ATOM 357 C PHE A 24 34.049 32.741 -1.660 1.00 0.00 C ATOM 358 O PHE A 24 35.278 32.816 -1.794 1.00 0.00 O ATOM 359 CB PHE A 24 32.780 35.023 -1.789 1.00 0.00 C ATOM 360 CG PHE A 24 33.811 35.833 -2.617 1.00 0.00 C ATOM 361 CD1 PHE A 24 34.257 35.353 -3.844 1.00 0.00 C ATOM 362 CD2 PHE A 24 34.312 37.039 -2.142 1.00 0.00 C ATOM 363 CE1 PHE A 24 35.182 36.069 -4.578 1.00 0.00 C ATOM 364 CE2 PHE A 24 35.232 37.752 -2.884 1.00 0.00 C ATOM 365 CZ PHE A 24 35.669 37.267 -4.099 1.00 0.00 C ATOM 0 H PHE A 24 34.619 35.246 -0.008 1.00 0.00 H new ATOM 0 HA PHE A 24 32.398 33.372 -0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 24 32.053 34.606 -2.486 1.00 0.00 H new ATOM 0 HB3 PHE A 24 32.244 35.726 -1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 24 33.878 34.416 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE A 24 33.980 37.420 -1.188 1.00 0.00 H new ATOM 0 HE1 PHE A 24 35.525 35.690 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 24 35.611 38.693 -2.512 1.00 0.00 H new ATOM 0 HZ PHE A 24 36.392 37.825 -4.675 1.00 0.00 H new ATOM 375 N PHE A 25 33.301 31.740 -2.187 1.00 0.00 N ATOM 376 CA PHE A 25 33.865 30.593 -2.959 1.00 0.00 C ATOM 377 C PHE A 25 34.074 31.024 -4.437 1.00 0.00 C ATOM 378 O PHE A 25 33.142 31.551 -5.056 1.00 0.00 O ATOM 379 CB PHE A 25 32.923 29.363 -2.904 1.00 0.00 C ATOM 380 CG PHE A 25 32.828 28.661 -1.528 1.00 0.00 C ATOM 381 CD1 PHE A 25 33.718 27.650 -1.178 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.850 29.042 -0.616 1.00 0.00 C ATOM 383 CE1 PHE A 25 33.628 27.038 0.057 1.00 0.00 C ATOM 384 CE2 PHE A 25 31.765 28.424 0.616 1.00 0.00 C ATOM 385 CZ PHE A 25 32.653 27.424 0.953 1.00 0.00 C ATOM 0 H PHE A 25 32.286 31.701 -2.091 1.00 0.00 H new ATOM 0 HA PHE A 25 34.818 30.311 -2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.923 29.679 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 25 33.260 28.635 -3.642 1.00 0.00 H new ATOM 0 HD1 PHE A 25 34.483 27.342 -1.876 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.153 29.826 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 25 34.323 26.255 0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 25 31.001 28.725 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 25 32.585 26.943 1.918 1.00 0.00 H new ATOM 395 N TYR A 26 35.289 30.768 -4.968 1.00 0.00 N ATOM 396 CA TYR A 26 35.682 31.122 -6.360 1.00 0.00 C ATOM 397 C TYR A 26 35.229 30.009 -7.349 1.00 0.00 C ATOM 398 O TYR A 26 35.412 28.818 -7.069 1.00 0.00 O ATOM 399 CB TYR A 26 37.218 31.336 -6.398 1.00 0.00 C ATOM 400 CG TYR A 26 37.753 32.038 -7.669 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.843 33.425 -7.735 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.160 31.285 -8.765 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.330 34.040 -8.871 1.00 0.00 C ATOM 404 CE2 TYR A 26 38.646 31.907 -9.898 1.00 0.00 C ATOM 405 CZ TYR A 26 38.733 33.283 -9.951 1.00 0.00 C ATOM 406 OH TYR A 26 39.222 33.897 -11.074 1.00 0.00 O ATOM 0 H TYR A 26 36.033 30.307 -4.444 1.00 0.00 H new ATOM 0 HA TYR A 26 35.190 32.044 -6.671 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.509 31.924 -5.528 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.707 30.366 -6.305 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.530 34.024 -6.893 1.00 0.00 H new ATOM 0 HD2 TYR A 26 38.096 30.207 -8.730 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.396 35.117 -8.914 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.959 31.315 -10.745 1.00 0.00 H new ATOM 0 HH TYR A 26 39.461 33.219 -11.740 1.00 0.00 H new ATOM 416 N THR A 27 34.675 30.440 -8.500 1.00 0.00 N ATOM 417 CA THR A 27 34.176 29.542 -9.585 1.00 0.00 C ATOM 418 C THR A 27 34.696 30.076 -10.978 1.00 0.00 C ATOM 419 O THR A 27 34.307 31.224 -11.231 1.00 0.00 O ATOM 420 CB THR A 27 32.638 29.285 -9.525 1.00 0.00 C ATOM 421 OG1 THR A 27 32.339 28.311 -10.515 1.00 0.00 O ATOM 422 CG2 THR A 27 31.628 30.444 -9.711 1.00 0.00 C ATOM 0 H THR A 27 34.556 31.430 -8.714 1.00 0.00 H new ATOM 0 HA THR A 27 34.591 28.545 -9.434 1.00 0.00 H new ATOM 0 HB THR A 27 32.488 29.007 -8.482 1.00 0.00 H new ATOM 0 HG1 THR A 27 31.378 28.121 -10.507 1.00 0.00 H new ATOM 0 HG21 THR A 27 30.612 30.057 -9.635 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.789 31.195 -8.938 1.00 0.00 H new ATOM 0 HG23 THR A 27 31.771 30.897 -10.692 1.00 0.00 H new ATOM 430 N PRO A 28 35.476 29.401 -11.919 1.00 0.00 N ATOM 431 CA PRO A 28 36.014 30.054 -13.152 1.00 0.00 C ATOM 432 C PRO A 28 34.939 30.546 -14.158 1.00 0.00 C ATOM 433 O PRO A 28 33.945 29.841 -14.362 1.00 0.00 O ATOM 434 CB PRO A 28 36.930 28.992 -13.786 1.00 0.00 C ATOM 435 CG PRO A 28 37.365 28.125 -12.614 1.00 0.00 C ATOM 436 CD PRO A 28 36.117 28.069 -11.742 1.00 0.00 C ATOM 0 HA PRO A 28 36.533 30.974 -12.884 1.00 0.00 H new ATOM 0 HB2 PRO A 28 36.400 28.408 -14.538 1.00 0.00 H new ATOM 0 HB3 PRO A 28 37.786 29.450 -14.282 1.00 0.00 H new ATOM 0 HG2 PRO A 28 37.673 27.132 -12.940 1.00 0.00 H new ATOM 0 HG3 PRO A 28 38.210 28.562 -12.081 1.00 0.00 H new ATOM 0 HD2 PRO A 28 35.451 27.264 -12.054 1.00 0.00 H new ATOM 0 HD3 PRO A 28 36.371 27.887 -10.698 1.00 0.00 H new ATOM 444 N LYS A 29 35.172 31.731 -14.757 1.00 0.00 N ATOM 445 CA LYS A 29 34.256 32.361 -15.744 1.00 0.00 C ATOM 446 C LYS A 29 35.109 32.526 -17.033 1.00 0.00 C ATOM 447 O LYS A 29 36.085 33.287 -17.028 1.00 0.00 O ATOM 448 CB LYS A 29 33.736 33.696 -15.141 1.00 0.00 C ATOM 449 CG LYS A 29 32.560 34.384 -15.888 1.00 0.00 C ATOM 450 CD LYS A 29 32.047 35.721 -15.288 1.00 0.00 C ATOM 451 CE LYS A 29 32.797 37.028 -15.639 1.00 0.00 C ATOM 452 NZ LYS A 29 34.038 37.201 -14.859 1.00 0.00 N ATOM 0 H LYS A 29 36.007 32.287 -14.571 1.00 0.00 H new ATOM 0 HA LYS A 29 33.365 31.780 -15.983 1.00 0.00 H new ATOM 0 HB2 LYS A 29 33.424 33.507 -14.114 1.00 0.00 H new ATOM 0 HB3 LYS A 29 34.569 34.398 -15.097 1.00 0.00 H new ATOM 0 HG2 LYS A 29 32.870 34.568 -16.917 1.00 0.00 H new ATOM 0 HG3 LYS A 29 31.725 33.685 -15.927 1.00 0.00 H new ATOM 0 HD2 LYS A 29 31.008 35.844 -15.594 1.00 0.00 H new ATOM 0 HD3 LYS A 29 32.050 35.619 -14.203 1.00 0.00 H new ATOM 0 HE2 LYS A 29 33.038 37.029 -16.702 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.139 37.879 -15.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 34.373 38.181 -14.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 33.850 36.993 -13.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 34.767 36.551 -15.217 1.00 0.00 H new ATOM 466 N ALA A 30 34.719 31.801 -18.102 1.00 0.00 N ATOM 467 CA ALA A 30 35.410 31.830 -19.411 1.00 0.00 C ATOM 468 C ALA A 30 34.797 32.889 -20.328 1.00 0.00 C ATOM 469 O ALA A 30 35.563 33.714 -20.870 1.00 0.00 O ATOM 470 CB ALA A 30 35.300 30.446 -20.049 1.00 0.00 C ATOM 471 OXT ALA A 30 33.558 32.910 -20.512 1.00 0.00 O ATOM 0 H ALA A 30 33.913 31.176 -18.083 1.00 0.00 H new ATOM 0 HA ALA A 30 36.458 32.090 -19.263 1.00 0.00 H new ATOM 0 HB1 ALA A 30 35.804 30.450 -21.015 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.768 29.707 -19.398 1.00 0.00 H new ATOM 0 HB3 ALA A 30 34.249 30.192 -20.189 1.00 0.00 H new TER 477 ALA A 30