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+ 148:sc= 0.044 (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 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 -58:sc= 1.25 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 52.157 49.831 -22.361 1.00 0.00 N ATOM 2 CA PHE A 1 52.799 48.504 -22.238 1.00 0.00 C ATOM 3 C PHE A 1 51.903 47.641 -21.318 1.00 0.00 C ATOM 4 O PHE A 1 51.635 48.034 -20.175 1.00 0.00 O ATOM 5 CB PHE A 1 54.237 48.607 -21.670 1.00 0.00 C ATOM 6 CG PHE A 1 55.284 49.222 -22.627 1.00 0.00 C ATOM 7 CD1 PHE A 1 55.997 48.421 -23.515 1.00 0.00 C ATOM 8 CD2 PHE A 1 55.529 50.591 -22.611 1.00 0.00 C ATOM 9 CE1 PHE A 1 56.931 48.981 -24.365 1.00 0.00 C ATOM 10 CE2 PHE A 1 56.466 51.142 -23.462 1.00 0.00 C ATOM 11 CZ PHE A 1 57.166 50.339 -24.338 1.00 0.00 C ATOM 0 H1 PHE A 1 52.889 50.562 -22.472 1.00 0.00 H new ATOM 0 H2 PHE A 1 51.532 49.838 -23.192 1.00 0.00 H new ATOM 0 H3 PHE A 1 51.599 50.027 -21.506 1.00 0.00 H new ATOM 0 HA PHE A 1 52.895 48.048 -23.224 1.00 0.00 H new ATOM 0 HB2 PHE A 1 54.208 49.204 -20.758 1.00 0.00 H new ATOM 0 HB3 PHE A 1 54.570 47.609 -21.387 1.00 0.00 H new ATOM 0 HD1 PHE A 1 55.819 47.356 -23.539 1.00 0.00 H new ATOM 0 HD2 PHE A 1 54.983 51.226 -21.929 1.00 0.00 H new ATOM 0 HE1 PHE A 1 57.478 48.353 -25.052 1.00 0.00 H new ATOM 0 HE2 PHE A 1 56.652 52.206 -23.442 1.00 0.00 H new ATOM 0 HZ PHE A 1 57.898 50.774 -25.002 1.00 0.00 H new ATOM 23 N VAL A 2 51.466 46.471 -21.831 1.00 0.00 N ATOM 24 CA VAL A 2 50.592 45.502 -21.092 1.00 0.00 C ATOM 25 C VAL A 2 51.560 44.443 -20.477 1.00 0.00 C ATOM 26 O VAL A 2 52.011 43.543 -21.196 1.00 0.00 O ATOM 27 CB VAL A 2 49.385 44.882 -21.920 1.00 0.00 C ATOM 28 CG1 VAL A 2 48.221 45.880 -22.184 1.00 0.00 C ATOM 29 CG2 VAL A 2 49.702 44.108 -23.238 1.00 0.00 C ATOM 0 H VAL A 2 51.704 46.160 -22.773 1.00 0.00 H new ATOM 0 HA VAL A 2 50.037 46.030 -20.317 1.00 0.00 H new ATOM 0 HB VAL A 2 49.077 44.113 -21.212 1.00 0.00 H new ATOM 0 HG11 VAL A 2 47.437 45.382 -22.754 1.00 0.00 H new ATOM 0 HG12 VAL A 2 47.815 46.225 -21.233 1.00 0.00 H new ATOM 0 HG13 VAL A 2 48.595 46.733 -22.750 1.00 0.00 H new ATOM 0 HG21 VAL A 2 48.773 43.749 -23.681 1.00 0.00 H new ATOM 0 HG22 VAL A 2 50.205 44.774 -23.939 1.00 0.00 H new ATOM 0 HG23 VAL A 2 50.349 43.260 -23.015 1.00 0.00 H new ATOM 39 N ASN A 3 51.879 44.595 -19.173 1.00 0.00 N ATOM 40 CA ASN A 3 52.786 43.684 -18.426 1.00 0.00 C ATOM 41 C ASN A 3 51.917 42.598 -17.737 1.00 0.00 C ATOM 42 O ASN A 3 50.980 42.938 -17.005 1.00 0.00 O ATOM 43 CB ASN A 3 53.587 44.520 -17.398 1.00 0.00 C ATOM 44 CG ASN A 3 54.782 43.791 -16.757 1.00 0.00 C ATOM 45 OD1 ASN A 3 55.884 43.784 -17.302 1.00 0.00 O ATOM 46 ND2 ASN A 3 54.590 43.170 -15.602 1.00 0.00 N ATOM 0 H ASN A 3 51.514 45.357 -18.602 1.00 0.00 H new ATOM 0 HA ASN A 3 53.498 43.190 -19.087 1.00 0.00 H new ATOM 0 HB2 ASN A 3 53.952 45.421 -17.891 1.00 0.00 H new ATOM 0 HB3 ASN A 3 52.910 44.841 -16.607 1.00 0.00 H new ATOM 0 HD21 ASN A 3 55.362 42.678 -15.153 1.00 0.00 H new ATOM 0 HD22 ASN A 3 53.670 43.185 -15.162 1.00 0.00 H new ATOM 53 N GLN A 4 52.270 41.314 -17.969 1.00 0.00 N ATOM 54 CA GLN A 4 51.560 40.139 -17.397 1.00 0.00 C ATOM 55 C GLN A 4 52.354 39.753 -16.115 1.00 0.00 C ATOM 56 O GLN A 4 53.511 39.327 -16.217 1.00 0.00 O ATOM 57 CB GLN A 4 51.514 39.026 -18.484 1.00 0.00 C ATOM 58 CG GLN A 4 50.578 37.829 -18.207 1.00 0.00 C ATOM 59 CD GLN A 4 50.664 36.768 -19.310 1.00 0.00 C ATOM 60 OE1 GLN A 4 51.584 35.952 -19.326 1.00 0.00 O ATOM 61 NE2 GLN A 4 49.727 36.751 -20.247 1.00 0.00 N ATOM 0 H GLN A 4 53.060 41.058 -18.561 1.00 0.00 H new ATOM 0 HA GLN A 4 50.524 40.326 -17.116 1.00 0.00 H new ATOM 0 HB2 GLN A 4 51.214 39.483 -19.427 1.00 0.00 H new ATOM 0 HB3 GLN A 4 52.525 38.643 -18.623 1.00 0.00 H new ATOM 0 HG2 GLN A 4 50.839 37.379 -17.249 1.00 0.00 H new ATOM 0 HG3 GLN A 4 49.551 38.183 -18.124 1.00 0.00 H new ATOM 0 HE21 GLN A 4 48.969 37.433 -20.223 1.00 0.00 H new ATOM 0 HE22 GLN A 4 49.764 36.056 -20.992 1.00 0.00 H new ATOM 70 N HIS A 5 51.714 39.937 -14.940 1.00 0.00 N ATOM 71 CA HIS A 5 52.305 39.633 -13.608 1.00 0.00 C ATOM 72 C HIS A 5 51.211 38.878 -12.806 1.00 0.00 C ATOM 73 O HIS A 5 50.113 39.416 -12.608 1.00 0.00 O ATOM 74 CB HIS A 5 52.736 40.955 -12.922 1.00 0.00 C ATOM 75 CG HIS A 5 53.600 40.778 -11.683 1.00 0.00 C ATOM 76 ND1 HIS A 5 54.977 40.638 -11.703 1.00 0.00 N ATOM 77 CD2 HIS A 5 53.120 40.742 -10.366 1.00 0.00 C ATOM 78 CE1 HIS A 5 55.218 40.527 -10.359 1.00 0.00 C ATOM 79 NE2 HIS A 5 54.169 40.577 -9.478 1.00 0.00 N ATOM 0 H HIS A 5 50.764 40.304 -14.883 1.00 0.00 H new ATOM 0 HA HIS A 5 53.199 39.014 -13.678 1.00 0.00 H new ATOM 0 HB2 HIS A 5 53.282 41.562 -13.645 1.00 0.00 H new ATOM 0 HB3 HIS A 5 51.841 41.514 -12.647 1.00 0.00 H new ATOM 0 HD2 HIS A 5 52.081 40.830 -10.085 1.00 0.00 H new ATOM 0 HE1 HIS A 5 56.227 40.401 -9.996 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.163 40.511 -8.460 1.00 0.00 H new ATOM 88 N LEU A 6 51.541 37.651 -12.347 1.00 0.00 N ATOM 89 CA LEU A 6 50.628 36.782 -11.556 1.00 0.00 C ATOM 90 C LEU A 6 50.825 37.095 -10.048 1.00 0.00 C ATOM 91 O LEU A 6 51.901 36.800 -9.516 1.00 0.00 O ATOM 92 CB LEU A 6 50.787 35.268 -11.920 1.00 0.00 C ATOM 93 CG LEU A 6 52.097 34.430 -11.647 1.00 0.00 C ATOM 94 CD1 LEU A 6 51.821 32.905 -11.667 1.00 0.00 C ATOM 95 CD2 LEU A 6 53.273 34.755 -12.605 1.00 0.00 C ATOM 0 H LEU A 6 52.454 37.228 -12.514 1.00 0.00 H new ATOM 0 HA LEU A 6 49.592 37.006 -11.811 1.00 0.00 H new ATOM 0 HB2 LEU A 6 49.978 34.745 -11.409 1.00 0.00 H new ATOM 0 HB3 LEU A 6 50.592 35.189 -12.990 1.00 0.00 H new ATOM 0 HG LEU A 6 52.408 34.733 -10.647 1.00 0.00 H new ATOM 0 HD11 LEU A 6 52.748 32.365 -11.475 1.00 0.00 H new ATOM 0 HD12 LEU A 6 51.091 32.657 -10.897 1.00 0.00 H new ATOM 0 HD13 LEU A 6 51.430 32.619 -12.643 1.00 0.00 H new ATOM 0 HD21 LEU A 6 54.133 34.136 -12.349 1.00 0.00 H new ATOM 0 HD22 LEU A 6 52.972 34.551 -13.633 1.00 0.00 H new ATOM 0 HD23 LEU A 6 53.541 35.807 -12.508 1.00 0.00 H new ATOM 107 N SER A 7 49.798 37.693 -9.409 1.00 0.00 N ATOM 108 CA SER A 7 49.827 38.065 -7.973 1.00 0.00 C ATOM 109 C SER A 7 49.278 36.906 -7.109 1.00 0.00 C ATOM 110 O SER A 7 48.202 36.371 -7.408 1.00 0.00 O ATOM 111 CB SER A 7 48.958 39.312 -7.764 1.00 0.00 C ATOM 112 OG SER A 7 49.480 40.414 -8.496 1.00 0.00 O ATOM 0 H SER A 7 48.922 37.933 -9.873 1.00 0.00 H new ATOM 0 HA SER A 7 50.855 38.270 -7.675 1.00 0.00 H new ATOM 0 HB2 SER A 7 47.936 39.108 -8.083 1.00 0.00 H new ATOM 0 HB3 SER A 7 48.917 39.560 -6.703 1.00 0.00 H new ATOM 0 HG SER A 7 48.913 41.200 -8.353 1.00 0.00 H new ATOM 118 N GLY A 8 50.033 36.552 -6.050 1.00 0.00 N ATOM 119 CA GLY A 8 49.669 35.471 -5.105 1.00 0.00 C ATOM 120 C GLY A 8 48.858 36.018 -3.922 1.00 0.00 C ATOM 121 O GLY A 8 47.625 35.978 -3.975 1.00 0.00 O ATOM 0 H GLY A 8 50.917 37.008 -5.823 1.00 0.00 H new ATOM 0 HA2 GLY A 8 49.089 34.709 -5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.573 34.987 -4.736 1.00 0.00 H new ATOM 125 N SER A 9 49.569 36.516 -2.890 1.00 0.00 N ATOM 126 CA SER A 9 48.949 37.090 -1.661 1.00 0.00 C ATOM 127 C SER A 9 48.250 38.476 -1.788 1.00 0.00 C ATOM 128 O SER A 9 47.282 38.666 -1.044 1.00 0.00 O ATOM 129 CB SER A 9 50.015 37.123 -0.552 1.00 0.00 C ATOM 130 OG SER A 9 49.437 37.494 0.693 1.00 0.00 O ATOM 0 H SER A 9 50.589 36.535 -2.877 1.00 0.00 H new ATOM 0 HA SER A 9 48.117 36.426 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.484 36.143 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.801 37.830 -0.818 1.00 0.00 H new ATOM 0 HG SER A 9 50.131 37.507 1.385 1.00 0.00 H new ATOM 136 N HIS A 10 48.688 39.415 -2.674 1.00 0.00 N ATOM 137 CA HIS A 10 48.050 40.764 -2.861 1.00 0.00 C ATOM 138 C HIS A 10 46.520 40.709 -3.227 1.00 0.00 C ATOM 139 O HIS A 10 45.735 41.365 -2.528 1.00 0.00 O ATOM 140 CB HIS A 10 48.931 41.610 -3.824 1.00 0.00 C ATOM 141 CG HIS A 10 48.643 43.105 -3.813 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.799 43.742 -4.705 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.192 44.029 -2.910 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.910 45.030 -4.252 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.720 45.302 -3.181 1.00 0.00 N ATOM 0 H HIS A 10 49.493 39.264 -3.282 1.00 0.00 H new ATOM 0 HA HIS A 10 48.025 41.277 -1.900 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.978 41.455 -3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.795 41.237 -4.839 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.883 43.782 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.363 45.826 -4.736 1.00 0.00 H new ATOM 0 HE2 HIS A 10 48.918 46.188 -2.717 1.00 0.00 H new ATOM 154 N LEU A 11 46.111 39.894 -4.245 1.00 0.00 N ATOM 155 CA LEU A 11 44.691 39.695 -4.659 1.00 0.00 C ATOM 156 C LEU A 11 43.892 39.034 -3.482 1.00 0.00 C ATOM 157 O LEU A 11 43.191 39.789 -2.811 1.00 0.00 O ATOM 158 CB LEU A 11 44.688 38.986 -6.073 1.00 0.00 C ATOM 159 CG LEU A 11 43.357 38.441 -6.712 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.361 39.546 -7.160 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.640 37.491 -7.903 1.00 0.00 C ATOM 0 H LEU A 11 46.768 39.352 -4.806 1.00 0.00 H new ATOM 0 HA LEU A 11 44.138 40.619 -4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.115 39.693 -6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.377 38.144 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 11 42.876 37.889 -5.904 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.472 39.083 -7.589 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.076 40.150 -6.298 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.835 40.182 -7.908 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.696 37.136 -8.317 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.195 38.028 -8.673 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.228 36.640 -7.558 1.00 0.00 H new ATOM 173 N VAL A 12 44.117 37.738 -3.142 1.00 0.00 N ATOM 174 CA VAL A 12 43.452 36.964 -2.020 1.00 0.00 C ATOM 175 C VAL A 12 43.442 37.718 -0.645 1.00 0.00 C ATOM 176 O VAL A 12 42.562 37.384 0.153 1.00 0.00 O ATOM 177 CB VAL A 12 43.971 35.458 -1.926 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.087 34.527 -1.038 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.225 34.690 -3.270 1.00 0.00 C ATOM 0 H VAL A 12 44.790 37.166 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 12 42.399 36.898 -2.292 1.00 0.00 H new ATOM 0 HB VAL A 12 44.941 35.647 -1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.511 33.523 -1.029 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.056 34.917 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.076 34.490 -1.443 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.574 33.681 -3.052 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.297 34.638 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.980 35.217 -3.853 1.00 0.00 H new ATOM 189 N GLU A 13 44.401 38.625 -0.316 1.00 0.00 N ATOM 190 CA GLU A 13 44.330 39.444 0.929 1.00 0.00 C ATOM 191 C GLU A 13 43.229 40.540 0.701 1.00 0.00 C ATOM 192 O GLU A 13 42.181 40.332 1.295 1.00 0.00 O ATOM 193 CB GLU A 13 45.681 40.015 1.449 1.00 0.00 C ATOM 194 CG GLU A 13 46.736 39.027 2.002 1.00 0.00 C ATOM 195 CD GLU A 13 46.452 38.509 3.413 1.00 0.00 C ATOM 196 OE1 GLU A 13 46.825 39.084 4.434 1.00 0.00 O ATOM 197 OE2 GLU A 13 45.740 37.339 3.394 1.00 0.00 O ATOM 0 H GLU A 13 45.225 38.808 -0.888 1.00 0.00 H new ATOM 0 HA GLU A 13 44.056 38.785 1.753 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.143 40.570 0.632 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.456 40.734 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.806 38.176 1.325 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.709 39.518 1.999 1.00 0.00 H new ATOM 205 N ALA A 14 43.298 41.478 -0.284 1.00 0.00 N ATOM 206 CA ALA A 14 42.285 42.567 -0.522 1.00 0.00 C ATOM 207 C ALA A 14 40.748 42.361 -0.320 1.00 0.00 C ATOM 208 O ALA A 14 40.101 43.308 0.142 1.00 0.00 O ATOM 209 CB ALA A 14 42.488 42.880 -2.030 1.00 0.00 C ATOM 0 H ALA A 14 44.069 41.506 -0.951 1.00 0.00 H new ATOM 0 HA ALA A 14 42.488 43.307 0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.800 43.669 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.513 43.209 -2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.294 41.983 -2.617 1.00 0.00 H new ATOM 215 N LEU A 15 40.191 41.181 -0.644 1.00 0.00 N ATOM 216 CA LEU A 15 38.735 40.851 -0.520 1.00 0.00 C ATOM 217 C LEU A 15 38.157 40.572 0.872 1.00 0.00 C ATOM 218 O LEU A 15 36.989 40.878 1.139 1.00 0.00 O ATOM 219 CB LEU A 15 38.339 39.703 -1.546 1.00 0.00 C ATOM 220 CG LEU A 15 39.175 38.403 -1.857 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.335 38.720 -2.830 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.671 37.653 -0.590 1.00 0.00 C ATOM 0 H LEU A 15 40.741 40.404 -1.009 1.00 0.00 H new ATOM 0 HA LEU A 15 38.256 41.798 -0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.357 39.351 -1.228 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.204 40.201 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 15 38.491 37.709 -2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.900 37.810 -3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.930 39.110 -3.764 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.994 39.463 -2.381 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.238 36.771 -0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.310 38.313 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.814 37.348 0.011 1.00 0.00 H new ATOM 234 N TYR A 16 39.000 40.019 1.727 1.00 0.00 N ATOM 235 CA TYR A 16 38.756 39.719 3.156 1.00 0.00 C ATOM 236 C TYR A 16 37.940 40.733 4.070 1.00 0.00 C ATOM 237 O TYR A 16 37.283 40.314 5.026 1.00 0.00 O ATOM 238 CB TYR A 16 40.270 39.596 3.560 1.00 0.00 C ATOM 239 CG TYR A 16 41.161 40.879 3.871 1.00 0.00 C ATOM 240 CD1 TYR A 16 41.103 42.089 3.159 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.175 40.733 4.800 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.988 43.113 3.427 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.058 41.759 5.071 1.00 0.00 C ATOM 244 CZ TYR A 16 42.962 42.952 4.388 1.00 0.00 C ATOM 245 OH TYR A 16 43.845 43.966 4.649 1.00 0.00 O ATOM 0 H TYR A 16 39.939 39.744 1.438 1.00 0.00 H new ATOM 0 HA TYR A 16 38.078 38.879 3.303 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.310 38.962 4.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.768 39.053 2.757 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.355 42.219 2.391 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.278 39.795 5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.917 44.043 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.825 41.626 5.819 1.00 0.00 H new ATOM 0 HH TYR A 16 44.465 43.687 5.355 1.00 0.00 H new ATOM 255 N LEU A 17 38.033 42.034 3.727 1.00 0.00 N ATOM 256 CA LEU A 17 37.432 43.202 4.400 1.00 0.00 C ATOM 257 C LEU A 17 35.928 43.420 4.048 1.00 0.00 C ATOM 258 O LEU A 17 35.132 43.541 4.985 1.00 0.00 O ATOM 259 CB LEU A 17 38.438 44.398 4.095 1.00 0.00 C ATOM 260 CG LEU A 17 38.962 45.270 5.294 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.984 44.536 6.216 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.595 46.593 4.793 1.00 0.00 C ATOM 0 H LEU A 17 38.572 42.316 2.909 1.00 0.00 H new ATOM 0 HA LEU A 17 37.339 43.079 5.479 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.307 43.978 3.588 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.949 45.068 3.388 1.00 0.00 H new ATOM 0 HG LEU A 17 38.076 45.478 5.894 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.297 45.205 7.018 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.516 43.650 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.854 44.240 5.631 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.948 47.173 5.646 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.434 46.368 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.849 47.169 4.246 1.00 0.00 H new ATOM 274 N VAL A 18 35.548 43.465 2.742 1.00 0.00 N ATOM 275 CA VAL A 18 34.129 43.637 2.261 1.00 0.00 C ATOM 276 C VAL A 18 33.408 42.229 2.352 1.00 0.00 C ATOM 277 O VAL A 18 32.364 42.174 3.011 1.00 0.00 O ATOM 278 CB VAL A 18 34.035 44.406 0.870 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.599 44.544 0.274 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.671 45.834 0.859 1.00 0.00 C ATOM 0 H VAL A 18 36.218 43.383 1.977 1.00 0.00 H new ATOM 0 HA VAL A 18 33.573 44.314 2.909 1.00 0.00 H new ATOM 0 HB VAL A 18 34.622 43.735 0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.648 45.083 -0.672 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.178 43.553 0.106 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.967 45.093 0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.557 46.276 -0.131 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.170 46.461 1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.731 45.762 1.104 1.00 0.00 H new ATOM 290 N SER A 19 33.940 41.148 1.717 1.00 0.00 N ATOM 291 CA SER A 19 33.348 39.776 1.736 1.00 0.00 C ATOM 292 C SER A 19 32.971 39.112 3.100 1.00 0.00 C ATOM 293 O SER A 19 31.967 38.392 3.105 1.00 0.00 O ATOM 294 CB SER A 19 34.280 38.847 0.938 1.00 0.00 C ATOM 295 OG SER A 19 35.520 38.703 1.618 1.00 0.00 O ATOM 0 H SER A 19 34.800 41.203 1.172 1.00 0.00 H new ATOM 0 HA SER A 19 32.362 39.919 1.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.811 37.872 0.809 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.447 39.255 -0.059 1.00 0.00 H new ATOM 0 HG SER A 19 35.929 39.585 1.742 1.00 0.00 H new ATOM 301 N GLY A 20 33.734 39.338 4.201 1.00 0.00 N ATOM 302 CA GLY A 20 33.448 38.754 5.530 1.00 0.00 C ATOM 303 C GLY A 20 34.211 37.437 5.704 1.00 0.00 C ATOM 304 O GLY A 20 33.773 36.414 5.166 1.00 0.00 O ATOM 0 H GLY A 20 34.564 39.931 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.735 39.456 6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.377 38.579 5.636 1.00 0.00 H new ATOM 308 N GLU A 21 35.315 37.472 6.485 1.00 0.00 N ATOM 309 CA GLU A 21 36.209 36.291 6.776 1.00 0.00 C ATOM 310 C GLU A 21 35.544 34.887 7.001 1.00 0.00 C ATOM 311 O GLU A 21 36.129 33.901 6.539 1.00 0.00 O ATOM 312 CB GLU A 21 37.202 36.615 7.946 1.00 0.00 C ATOM 313 CG GLU A 21 38.352 37.628 7.706 1.00 0.00 C ATOM 314 CD GLU A 21 39.511 37.092 6.864 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.611 36.801 7.331 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.172 36.979 5.541 1.00 0.00 O ATOM 0 H GLU A 21 35.628 38.327 6.945 1.00 0.00 H new ATOM 0 HA GLU A 21 36.730 36.162 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.611 36.983 8.785 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.654 35.675 8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.943 38.512 7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.741 37.951 8.672 1.00 0.00 H new ATOM 324 N ARG A 22 34.373 34.813 7.679 1.00 0.00 N ATOM 325 CA ARG A 22 33.628 33.535 7.929 1.00 0.00 C ATOM 326 C ARG A 22 32.894 32.968 6.664 1.00 0.00 C ATOM 327 O ARG A 22 32.915 31.741 6.519 1.00 0.00 O ATOM 328 CB ARG A 22 32.641 33.672 9.133 1.00 0.00 C ATOM 329 CG ARG A 22 33.260 33.728 10.559 1.00 0.00 C ATOM 330 CD ARG A 22 32.270 33.914 11.728 1.00 0.00 C ATOM 331 NE ARG A 22 31.808 35.321 11.897 1.00 0.00 N ATOM 332 CZ ARG A 22 30.822 35.751 12.726 1.00 0.00 C ATOM 333 NH1 ARG A 22 30.089 34.984 13.547 1.00 0.00 N ATOM 334 NH2 ARG A 22 30.561 37.045 12.724 1.00 0.00 N ATOM 0 H ARG A 22 33.910 35.633 8.072 1.00 0.00 H new ATOM 0 HA ARG A 22 34.393 32.802 8.186 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.052 34.577 8.985 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.948 32.831 9.099 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.817 32.806 10.726 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.980 34.546 10.587 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.404 33.272 11.566 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.744 33.582 12.652 1.00 0.00 H new ATOM 0 HE ARG A 22 32.278 36.030 11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 22 30.252 33.978 13.586 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.369 35.407 14.132 1.00 0.00 H new ATOM 0 HH21 ARG A 22 31.091 37.671 12.118 1.00 0.00 H new ATOM 0 HH22 ARG A 22 29.830 37.419 13.329 1.00 0.00 H new ATOM 348 N GLY A 23 32.258 33.806 5.801 1.00 0.00 N ATOM 349 CA GLY A 23 31.549 33.350 4.586 1.00 0.00 C ATOM 350 C GLY A 23 32.403 33.672 3.360 1.00 0.00 C ATOM 351 O GLY A 23 32.306 34.790 2.842 1.00 0.00 O ATOM 0 H GLY A 23 32.226 34.817 5.934 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.359 32.278 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.579 33.842 4.509 1.00 0.00 H new ATOM 355 N PHE A 24 33.219 32.689 2.925 1.00 0.00 N ATOM 356 CA PHE A 24 34.125 32.824 1.755 1.00 0.00 C ATOM 357 C PHE A 24 33.355 32.334 0.499 1.00 0.00 C ATOM 358 O PHE A 24 32.954 31.166 0.444 1.00 0.00 O ATOM 359 CB PHE A 24 35.415 32.005 2.025 1.00 0.00 C ATOM 360 CG PHE A 24 36.568 32.250 1.025 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.507 33.253 1.248 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.686 31.463 -0.116 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.535 33.460 0.351 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.717 31.676 -1.009 1.00 0.00 C ATOM 365 CZ PHE A 24 38.641 32.673 -0.777 1.00 0.00 C ATOM 0 H PHE A 24 33.271 31.775 3.374 1.00 0.00 H new ATOM 0 HA PHE A 24 34.428 33.857 1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 24 35.770 32.236 3.029 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.163 30.945 2.012 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.431 33.873 2.129 1.00 0.00 H new ATOM 0 HD2 PHE A 24 35.966 30.680 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.259 34.241 0.533 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.800 31.060 -1.892 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.446 32.837 -1.477 1.00 0.00 H new ATOM 375 N PHE A 25 33.151 33.253 -0.471 1.00 0.00 N ATOM 376 CA PHE A 25 32.440 32.982 -1.753 1.00 0.00 C ATOM 377 C PHE A 25 33.170 33.783 -2.860 1.00 0.00 C ATOM 378 O PHE A 25 33.203 35.017 -2.778 1.00 0.00 O ATOM 379 CB PHE A 25 30.915 33.283 -1.702 1.00 0.00 C ATOM 380 CG PHE A 25 30.448 34.722 -1.364 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.248 35.108 -0.044 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.247 35.652 -2.378 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.845 36.395 0.252 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.843 36.937 -2.074 1.00 0.00 C ATOM 385 CZ PHE A 25 29.642 37.309 -0.761 1.00 0.00 C ATOM 0 H PHE A 25 33.477 34.216 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 25 32.479 31.914 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.494 33.019 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 25 30.470 32.611 -0.968 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.409 34.398 0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.408 35.368 -3.408 1.00 0.00 H new ATOM 0 HE1 PHE A 25 29.688 36.687 1.280 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.684 37.653 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.326 38.315 -0.526 1.00 0.00 H new ATOM 395 N TYR A 26 33.734 33.077 -3.864 1.00 0.00 N ATOM 396 CA TYR A 26 34.469 33.695 -4.997 1.00 0.00 C ATOM 397 C TYR A 26 33.457 33.831 -6.166 1.00 0.00 C ATOM 398 O TYR A 26 32.955 32.816 -6.663 1.00 0.00 O ATOM 399 CB TYR A 26 35.693 32.810 -5.352 1.00 0.00 C ATOM 400 CG TYR A 26 36.704 33.459 -6.324 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.766 34.220 -5.844 1.00 0.00 C ATOM 402 CD2 TYR A 26 36.568 33.288 -7.698 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.665 34.797 -6.718 1.00 0.00 C ATOM 404 CE2 TYR A 26 37.471 33.869 -8.567 1.00 0.00 C ATOM 405 CZ TYR A 26 38.518 34.623 -8.079 1.00 0.00 C ATOM 406 OH TYR A 26 39.410 35.199 -8.944 1.00 0.00 O ATOM 0 H TYR A 26 33.694 32.059 -3.915 1.00 0.00 H new ATOM 0 HA TYR A 26 34.862 34.683 -4.756 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.213 32.548 -4.431 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.335 31.879 -5.791 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.887 34.360 -4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 26 35.752 32.698 -8.087 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.486 35.386 -6.336 1.00 0.00 H new ATOM 0 HE2 TYR A 26 37.357 33.732 -9.632 1.00 0.00 H new ATOM 0 HH TYR A 26 39.162 34.977 -9.866 1.00 0.00 H new ATOM 416 N THR A 27 33.167 35.089 -6.561 1.00 0.00 N ATOM 417 CA THR A 27 32.220 35.425 -7.662 1.00 0.00 C ATOM 418 C THR A 27 32.962 36.533 -8.523 1.00 0.00 C ATOM 419 O THR A 27 33.128 37.608 -7.928 1.00 0.00 O ATOM 420 CB THR A 27 30.830 35.843 -7.081 1.00 0.00 C ATOM 421 OG1 THR A 27 30.377 34.861 -6.155 1.00 0.00 O ATOM 422 CG2 THR A 27 29.690 36.017 -8.103 1.00 0.00 C ATOM 0 H THR A 27 33.584 35.912 -6.125 1.00 0.00 H new ATOM 0 HA THR A 27 31.977 34.582 -8.309 1.00 0.00 H new ATOM 0 HB THR A 27 31.025 36.819 -6.637 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.507 35.129 -5.793 1.00 0.00 H new ATOM 0 HG21 THR A 27 28.777 36.307 -7.583 1.00 0.00 H new ATOM 0 HG22 THR A 27 29.960 36.791 -8.821 1.00 0.00 H new ATOM 0 HG23 THR A 27 29.525 35.076 -8.628 1.00 0.00 H new ATOM 430 N PRO A 28 33.401 36.413 -9.841 1.00 0.00 N ATOM 431 CA PRO A 28 34.141 37.503 -10.544 1.00 0.00 C ATOM 432 C PRO A 28 33.234 38.702 -10.961 1.00 0.00 C ATOM 433 O PRO A 28 32.072 38.490 -11.330 1.00 0.00 O ATOM 434 CB PRO A 28 34.797 36.785 -11.737 1.00 0.00 C ATOM 435 CG PRO A 28 33.922 35.571 -12.040 1.00 0.00 C ATOM 436 CD PRO A 28 33.392 35.172 -10.668 1.00 0.00 C ATOM 0 HA PRO A 28 34.875 37.986 -9.899 1.00 0.00 H new ATOM 0 HB2 PRO A 28 34.859 37.445 -12.602 1.00 0.00 H new ATOM 0 HB3 PRO A 28 35.815 36.480 -11.495 1.00 0.00 H new ATOM 0 HG2 PRO A 28 33.113 35.819 -12.727 1.00 0.00 H new ATOM 0 HG3 PRO A 28 34.495 34.766 -12.500 1.00 0.00 H new ATOM 0 HD2 PRO A 28 32.385 34.762 -10.744 1.00 0.00 H new ATOM 0 HD3 PRO A 28 34.017 34.400 -10.219 1.00 0.00 H new ATOM 444 N LYS A 29 33.801 39.925 -10.907 1.00 0.00 N ATOM 445 CA LYS A 29 33.090 41.188 -11.266 1.00 0.00 C ATOM 446 C LYS A 29 34.127 42.058 -12.026 1.00 0.00 C ATOM 447 O LYS A 29 35.195 42.366 -11.478 1.00 0.00 O ATOM 448 CB LYS A 29 32.556 41.958 -10.021 1.00 0.00 C ATOM 449 CG LYS A 29 31.310 41.359 -9.318 1.00 0.00 C ATOM 450 CD LYS A 29 30.843 42.152 -8.078 1.00 0.00 C ATOM 451 CE LYS A 29 29.612 41.544 -7.389 1.00 0.00 C ATOM 452 NZ LYS A 29 29.226 42.353 -6.222 1.00 0.00 N ATOM 0 H LYS A 29 34.766 40.074 -10.614 1.00 0.00 H new ATOM 0 HA LYS A 29 32.211 40.959 -11.869 1.00 0.00 H new ATOM 0 HB2 LYS A 29 33.361 42.024 -9.290 1.00 0.00 H new ATOM 0 HB3 LYS A 29 32.318 42.977 -10.326 1.00 0.00 H new ATOM 0 HG2 LYS A 29 30.490 41.310 -10.035 1.00 0.00 H new ATOM 0 HG3 LYS A 29 31.533 40.335 -9.018 1.00 0.00 H new ATOM 0 HD2 LYS A 29 31.662 42.204 -7.361 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.614 43.175 -8.376 1.00 0.00 H new ATOM 0 HE2 LYS A 29 28.782 41.491 -8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.830 40.523 -7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 28.392 41.930 -5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 30.014 42.382 -5.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 28.999 43.320 -6.530 1.00 0.00 H new ATOM 466 N ALA A 30 33.785 42.443 -13.273 1.00 0.00 N ATOM 467 CA ALA A 30 34.646 43.275 -14.145 1.00 0.00 C ATOM 468 C ALA A 30 34.344 44.762 -13.951 1.00 0.00 C ATOM 469 O ALA A 30 35.301 45.533 -13.724 1.00 0.00 O ATOM 470 CB ALA A 30 34.402 42.867 -15.598 1.00 0.00 C ATOM 471 OXT ALA A 30 33.162 45.171 -14.021 1.00 0.00 O ATOM 0 H ALA A 30 32.899 42.185 -13.707 1.00 0.00 H new ATOM 0 HA ALA A 30 35.692 43.115 -13.883 1.00 0.00 H new ATOM 0 HB1 ALA A 30 35.028 43.470 -16.255 1.00 0.00 H new ATOM 0 HB2 ALA A 30 34.650 41.813 -15.727 1.00 0.00 H new ATOM 0 HB3 ALA A 30 33.353 43.026 -15.849 1.00 0.00 H new TER 477 ALA A 30