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+ 156:sc= 0.0568 (180deg=0) USER MOD Single : A 3 ASN : amide:sc=-0.00537 X(o=-0.0054,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 180: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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 46.883 32.038 -23.255 1.00 0.00 N ATOM 2 CA PHE A 1 45.421 32.228 -23.452 1.00 0.00 C ATOM 3 C PHE A 1 44.588 31.819 -22.194 1.00 0.00 C ATOM 4 O PHE A 1 43.832 32.678 -21.725 1.00 0.00 O ATOM 5 CB PHE A 1 44.935 31.574 -24.779 1.00 0.00 C ATOM 6 CG PHE A 1 45.394 32.278 -26.077 1.00 0.00 C ATOM 7 CD1 PHE A 1 44.637 33.303 -26.636 1.00 0.00 C ATOM 8 CD2 PHE A 1 46.581 31.902 -26.696 1.00 0.00 C ATOM 9 CE1 PHE A 1 45.061 33.934 -27.789 1.00 0.00 C ATOM 10 CE2 PHE A 1 46.997 32.538 -27.849 1.00 0.00 C ATOM 11 CZ PHE A 1 46.239 33.552 -28.395 1.00 0.00 C ATOM 0 H1 PHE A 1 47.346 31.923 -24.179 1.00 0.00 H new ATOM 0 H2 PHE A 1 47.279 32.869 -22.771 1.00 0.00 H new ATOM 0 H3 PHE A 1 47.048 31.189 -22.677 1.00 0.00 H new ATOM 0 HA PHE A 1 45.239 33.297 -23.564 1.00 0.00 H new ATOM 0 HB2 PHE A 1 45.284 30.542 -24.804 1.00 0.00 H new ATOM 0 HB3 PHE A 1 43.846 31.542 -24.770 1.00 0.00 H new ATOM 0 HD1 PHE A 1 43.713 33.607 -26.166 1.00 0.00 H new ATOM 0 HD2 PHE A 1 47.180 31.109 -26.273 1.00 0.00 H new ATOM 0 HE1 PHE A 1 44.468 34.729 -28.217 1.00 0.00 H new ATOM 0 HE2 PHE A 1 47.920 32.240 -28.325 1.00 0.00 H new ATOM 0 HZ PHE A 1 46.568 34.047 -29.297 1.00 0.00 H new ATOM 23 N VAL A 2 44.702 30.572 -21.654 1.00 0.00 N ATOM 24 CA VAL A 2 43.941 30.100 -20.451 1.00 0.00 C ATOM 25 C VAL A 2 44.875 30.351 -19.226 1.00 0.00 C ATOM 26 O VAL A 2 45.730 29.517 -18.911 1.00 0.00 O ATOM 27 CB VAL A 2 43.348 28.627 -20.539 1.00 0.00 C ATOM 28 CG1 VAL A 2 42.125 28.493 -21.492 1.00 0.00 C ATOM 29 CG2 VAL A 2 44.331 27.443 -20.800 1.00 0.00 C ATOM 0 H VAL A 2 45.325 29.862 -22.039 1.00 0.00 H new ATOM 0 HA VAL A 2 43.016 30.669 -20.359 1.00 0.00 H new ATOM 0 HB VAL A 2 43.037 28.510 -19.501 1.00 0.00 H new ATOM 0 HG11 VAL A 2 41.779 27.459 -21.497 1.00 0.00 H new ATOM 0 HG12 VAL A 2 41.321 29.143 -21.146 1.00 0.00 H new ATOM 0 HG13 VAL A 2 42.417 28.783 -22.501 1.00 0.00 H new ATOM 0 HG21 VAL A 2 43.773 26.507 -20.832 1.00 0.00 H new ATOM 0 HG22 VAL A 2 44.839 27.595 -21.752 1.00 0.00 H new ATOM 0 HG23 VAL A 2 45.068 27.398 -19.998 1.00 0.00 H new ATOM 39 N ASN A 3 44.716 31.531 -18.560 1.00 0.00 N ATOM 40 CA ASN A 3 45.490 32.004 -17.359 1.00 0.00 C ATOM 41 C ASN A 3 47.029 32.051 -17.608 1.00 0.00 C ATOM 42 O ASN A 3 47.627 30.993 -17.830 1.00 0.00 O ATOM 43 CB ASN A 3 45.142 31.240 -16.045 1.00 0.00 C ATOM 44 CG ASN A 3 45.484 31.971 -14.733 1.00 0.00 C ATOM 45 OD1 ASN A 3 44.677 32.735 -14.207 1.00 0.00 O ATOM 46 ND2 ASN A 3 46.672 31.755 -14.189 1.00 0.00 N ATOM 0 H ASN A 3 44.016 32.213 -18.853 1.00 0.00 H new ATOM 0 HA ASN A 3 45.159 33.031 -17.206 1.00 0.00 H new ATOM 0 HB2 ASN A 3 44.075 31.019 -16.048 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.666 30.284 -16.053 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.929 32.225 -13.321 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.330 31.118 -14.638 1.00 0.00 H new ATOM 53 N GLN A 4 47.627 33.262 -17.566 1.00 0.00 N ATOM 54 CA GLN A 4 49.090 33.488 -17.781 1.00 0.00 C ATOM 55 C GLN A 4 49.678 34.304 -16.574 1.00 0.00 C ATOM 56 O GLN A 4 50.500 33.723 -15.856 1.00 0.00 O ATOM 57 CB GLN A 4 49.314 34.042 -19.229 1.00 0.00 C ATOM 58 CG GLN A 4 50.770 34.070 -19.742 1.00 0.00 C ATOM 59 CD GLN A 4 50.867 34.645 -21.160 1.00 0.00 C ATOM 60 OE1 GLN A 4 50.616 33.946 -22.139 1.00 0.00 O ATOM 61 NE2 GLN A 4 51.229 35.912 -21.308 1.00 0.00 N ATOM 0 H GLN A 4 47.112 34.123 -17.381 1.00 0.00 H new ATOM 0 HA GLN A 4 49.676 32.569 -17.765 1.00 0.00 H new ATOM 0 HB2 GLN A 4 48.721 33.441 -19.919 1.00 0.00 H new ATOM 0 HB3 GLN A 4 48.919 35.057 -19.270 1.00 0.00 H new ATOM 0 HG2 GLN A 4 51.381 34.667 -19.066 1.00 0.00 H new ATOM 0 HG3 GLN A 4 51.178 33.059 -19.732 1.00 0.00 H new ATOM 0 HE21 GLN A 4 51.435 36.483 -20.488 1.00 0.00 H new ATOM 0 HE22 GLN A 4 51.302 36.316 -22.242 1.00 0.00 H new ATOM 70 N HIS A 5 49.288 35.590 -16.350 1.00 0.00 N ATOM 71 CA HIS A 5 49.801 36.434 -15.233 1.00 0.00 C ATOM 72 C HIS A 5 48.842 36.276 -14.026 1.00 0.00 C ATOM 73 O HIS A 5 47.626 36.453 -14.177 1.00 0.00 O ATOM 74 CB HIS A 5 49.882 37.926 -15.645 1.00 0.00 C ATOM 75 CG HIS A 5 50.992 38.266 -16.631 1.00 0.00 C ATOM 76 ND1 HIS A 5 50.827 38.307 -18.005 1.00 0.00 N ATOM 77 CD2 HIS A 5 52.319 38.567 -16.287 1.00 0.00 C ATOM 78 CE1 HIS A 5 52.101 38.638 -18.383 1.00 0.00 C ATOM 79 NE2 HIS A 5 53.066 38.815 -17.426 1.00 0.00 N ATOM 0 H HIS A 5 48.608 36.071 -16.939 1.00 0.00 H new ATOM 0 HA HIS A 5 50.808 36.108 -14.972 1.00 0.00 H new ATOM 0 HB2 HIS A 5 48.927 38.218 -16.082 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.019 38.528 -14.747 1.00 0.00 H new ATOM 0 HD2 HIS A 5 52.703 38.600 -15.278 1.00 0.00 H new ATOM 0 HE1 HIS A 5 52.344 38.759 -19.428 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.051 39.059 -17.525 1.00 0.00 H new ATOM 88 N LEU A 6 49.415 35.966 -12.843 1.00 0.00 N ATOM 89 CA LEU A 6 48.662 35.771 -11.567 1.00 0.00 C ATOM 90 C LEU A 6 49.362 36.549 -10.414 1.00 0.00 C ATOM 91 O LEU A 6 50.598 36.563 -10.338 1.00 0.00 O ATOM 92 CB LEU A 6 48.401 34.257 -11.258 1.00 0.00 C ATOM 93 CG LEU A 6 49.559 33.209 -11.027 1.00 0.00 C ATOM 94 CD1 LEU A 6 50.231 33.302 -9.631 1.00 0.00 C ATOM 95 CD2 LEU A 6 49.085 31.754 -11.275 1.00 0.00 C ATOM 0 H LEU A 6 50.422 35.841 -12.737 1.00 0.00 H new ATOM 0 HA LEU A 6 47.664 36.197 -11.673 1.00 0.00 H new ATOM 0 HB2 LEU A 6 47.776 34.228 -10.365 1.00 0.00 H new ATOM 0 HB3 LEU A 6 47.798 33.874 -12.081 1.00 0.00 H new ATOM 0 HG LEU A 6 50.314 33.477 -11.766 1.00 0.00 H new ATOM 0 HD11 LEU A 6 51.015 32.549 -9.554 1.00 0.00 H new ATOM 0 HD12 LEU A 6 50.666 34.293 -9.502 1.00 0.00 H new ATOM 0 HD13 LEU A 6 49.484 33.130 -8.856 1.00 0.00 H new ATOM 0 HD21 LEU A 6 49.914 31.067 -11.104 1.00 0.00 H new ATOM 0 HD22 LEU A 6 48.270 31.515 -10.592 1.00 0.00 H new ATOM 0 HD23 LEU A 6 48.737 31.655 -12.303 1.00 0.00 H new ATOM 107 N SER A 7 48.550 37.172 -9.532 1.00 0.00 N ATOM 108 CA SER A 7 49.042 37.960 -8.366 1.00 0.00 C ATOM 109 C SER A 7 49.511 37.125 -7.133 1.00 0.00 C ATOM 110 O SER A 7 50.580 37.463 -6.612 1.00 0.00 O ATOM 111 CB SER A 7 47.985 39.019 -8.000 1.00 0.00 C ATOM 112 OG SER A 7 47.783 39.920 -9.081 1.00 0.00 O ATOM 0 H SER A 7 47.533 37.146 -9.603 1.00 0.00 H new ATOM 0 HA SER A 7 49.965 38.445 -8.682 1.00 0.00 H new ATOM 0 HB2 SER A 7 47.045 38.529 -7.747 1.00 0.00 H new ATOM 0 HB3 SER A 7 48.305 39.570 -7.116 1.00 0.00 H new ATOM 0 HG SER A 7 47.107 40.584 -8.831 1.00 0.00 H new ATOM 118 N GLY A 8 48.762 36.086 -6.676 1.00 0.00 N ATOM 119 CA GLY A 8 49.135 35.250 -5.515 1.00 0.00 C ATOM 120 C GLY A 8 48.348 35.691 -4.272 1.00 0.00 C ATOM 121 O GLY A 8 47.114 35.693 -4.318 1.00 0.00 O ATOM 0 H GLY A 8 47.881 35.808 -7.108 1.00 0.00 H new ATOM 0 HA2 GLY A 8 48.930 34.201 -5.731 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.205 35.333 -5.326 1.00 0.00 H new ATOM 125 N SER A 9 49.074 36.046 -3.195 1.00 0.00 N ATOM 126 CA SER A 9 48.473 36.494 -1.904 1.00 0.00 C ATOM 127 C SER A 9 47.860 37.923 -1.861 1.00 0.00 C ATOM 128 O SER A 9 46.864 38.065 -1.143 1.00 0.00 O ATOM 129 CB SER A 9 49.519 36.324 -0.788 1.00 0.00 C ATOM 130 OG SER A 9 49.909 34.961 -0.666 1.00 0.00 O ATOM 0 H SER A 9 50.094 36.034 -3.185 1.00 0.00 H new ATOM 0 HA SER A 9 47.604 35.852 -1.763 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.392 36.939 -1.005 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.108 36.676 0.158 1.00 0.00 H new ATOM 0 HG SER A 9 50.575 34.874 0.047 1.00 0.00 H new ATOM 136 N HIS A 10 48.388 38.952 -2.582 1.00 0.00 N ATOM 137 CA HIS A 10 47.832 40.352 -2.585 1.00 0.00 C ATOM 138 C HIS A 10 46.309 40.453 -2.960 1.00 0.00 C ATOM 139 O HIS A 10 45.556 41.048 -2.173 1.00 0.00 O ATOM 140 CB HIS A 10 48.724 41.311 -3.425 1.00 0.00 C ATOM 141 CG HIS A 10 50.084 41.643 -2.825 1.00 0.00 C ATOM 142 ND1 HIS A 10 50.318 42.686 -1.946 1.00 0.00 N ATOM 143 CD2 HIS A 10 51.271 40.943 -3.086 1.00 0.00 C ATOM 144 CE1 HIS A 10 51.664 42.523 -1.745 1.00 0.00 C ATOM 145 NE2 HIS A 10 52.323 41.506 -2.385 1.00 0.00 N ATOM 0 H HIS A 10 49.208 38.843 -3.178 1.00 0.00 H new ATOM 0 HA HIS A 10 47.868 40.684 -1.548 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.880 40.865 -4.407 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.179 42.242 -3.580 1.00 0.00 H new ATOM 0 HD2 HIS A 10 51.352 40.087 -3.740 1.00 0.00 H new ATOM 0 HE1 HIS A 10 52.201 43.191 -1.088 1.00 0.00 H new ATOM 0 HE2 HIS A 10 53.307 41.240 -2.354 1.00 0.00 H new ATOM 154 N LEU A 11 45.846 39.808 -4.076 1.00 0.00 N ATOM 155 CA LEU A 11 44.416 39.795 -4.504 1.00 0.00 C ATOM 156 C LEU A 11 43.559 39.095 -3.395 1.00 0.00 C ATOM 157 O LEU A 11 42.996 39.855 -2.608 1.00 0.00 O ATOM 158 CB LEU A 11 44.353 39.250 -5.983 1.00 0.00 C ATOM 159 CG LEU A 11 42.972 39.015 -6.694 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.199 40.315 -7.052 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.124 38.141 -7.966 1.00 0.00 C ATOM 0 H LEU A 11 46.457 39.283 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 11 43.951 40.778 -4.576 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.920 39.943 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.887 38.300 -5.997 1.00 0.00 H new ATOM 0 HG LEU A 11 42.375 38.489 -5.949 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.259 40.057 -7.539 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.994 40.879 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.802 40.923 -7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.148 38.001 -8.430 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.792 38.636 -8.670 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.539 37.171 -7.693 1.00 0.00 H new ATOM 173 N VAL A 12 43.620 37.753 -3.199 1.00 0.00 N ATOM 174 CA VAL A 12 42.874 36.986 -2.119 1.00 0.00 C ATOM 175 C VAL A 12 42.950 37.563 -0.665 1.00 0.00 C ATOM 176 O VAL A 12 42.050 37.239 0.115 1.00 0.00 O ATOM 177 CB VAL A 12 43.136 35.419 -2.148 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.453 34.697 -3.344 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.609 34.938 -2.009 1.00 0.00 C ATOM 0 H VAL A 12 44.193 37.147 -3.786 1.00 0.00 H new ATOM 0 HA VAL A 12 41.838 37.153 -2.413 1.00 0.00 H new ATOM 0 HB VAL A 12 42.654 35.120 -1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.675 33.631 -3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 12 41.375 34.846 -3.291 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.830 35.108 -4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.641 33.849 -2.045 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.204 35.346 -2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.016 35.282 -1.058 1.00 0.00 H new ATOM 189 N GLU A 13 44.023 38.286 -0.271 1.00 0.00 N ATOM 190 CA GLU A 13 44.108 38.946 1.069 1.00 0.00 C ATOM 191 C GLU A 13 43.326 40.300 1.123 1.00 0.00 C ATOM 192 O GLU A 13 43.032 40.664 2.251 1.00 0.00 O ATOM 193 CB GLU A 13 45.525 39.134 1.671 1.00 0.00 C ATOM 194 CG GLU A 13 46.336 37.864 1.999 1.00 0.00 C ATOM 195 CD GLU A 13 47.715 38.210 2.543 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.657 38.555 1.832 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.773 38.089 3.907 1.00 0.00 O ATOM 0 H GLU A 13 44.846 38.432 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 13 43.625 38.208 1.709 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.109 39.735 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.426 39.715 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.795 37.264 2.730 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.440 37.255 1.101 1.00 0.00 H new ATOM 205 N ALA A 14 43.114 41.079 0.039 1.00 0.00 N ATOM 206 CA ALA A 14 42.327 42.359 0.047 1.00 0.00 C ATOM 207 C ALA A 14 40.773 42.324 0.217 1.00 0.00 C ATOM 208 O ALA A 14 40.239 43.252 0.834 1.00 0.00 O ATOM 209 CB ALA A 14 42.630 42.967 -1.343 1.00 0.00 C ATOM 0 H ALA A 14 43.483 40.845 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 14 42.635 42.900 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 14 42.102 43.914 -1.449 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.702 43.137 -1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.300 42.279 -2.121 1.00 0.00 H new ATOM 215 N LEU A 15 40.071 41.327 -0.352 1.00 0.00 N ATOM 216 CA LEU A 15 38.581 41.163 -0.324 1.00 0.00 C ATOM 217 C LEU A 15 37.891 40.746 0.983 1.00 0.00 C ATOM 218 O LEU A 15 36.742 41.125 1.240 1.00 0.00 O ATOM 219 CB LEU A 15 38.121 40.218 -1.522 1.00 0.00 C ATOM 220 CG LEU A 15 38.855 38.900 -2.000 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.039 39.253 -2.931 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.311 37.966 -0.844 1.00 0.00 C ATOM 0 H LEU A 15 40.531 40.577 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 15 38.233 42.190 -0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.100 39.917 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.068 40.861 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 15 38.113 38.326 -2.554 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.535 38.337 -3.252 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.668 39.790 -3.804 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.750 39.881 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.804 37.087 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.006 38.501 -0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.442 37.654 -0.264 1.00 0.00 H new ATOM 234 N TYR A 16 38.627 39.985 1.771 1.00 0.00 N ATOM 235 CA TYR A 16 38.297 39.477 3.118 1.00 0.00 C ATOM 236 C TYR A 16 37.533 40.401 4.159 1.00 0.00 C ATOM 237 O TYR A 16 36.794 39.903 5.011 1.00 0.00 O ATOM 238 CB TYR A 16 39.783 39.132 3.512 1.00 0.00 C ATOM 239 CG TYR A 16 40.803 40.236 4.020 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.822 41.575 3.602 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.847 39.812 4.827 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.752 42.468 4.104 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.789 40.698 5.314 1.00 0.00 C ATOM 244 CZ TYR A 16 42.731 42.030 4.967 1.00 0.00 C ATOM 245 OH TYR A 16 43.673 42.905 5.440 1.00 0.00 O ATOM 0 H TYR A 16 39.551 39.672 1.474 1.00 0.00 H new ATOM 0 HA TYR A 16 37.538 38.694 3.125 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.732 38.371 4.291 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.238 38.664 2.639 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.098 41.915 2.876 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.926 38.765 5.081 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.710 43.509 3.819 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.573 40.345 5.968 1.00 0.00 H new ATOM 0 HH TYR A 16 44.288 42.432 6.038 1.00 0.00 H new ATOM 255 N LEU A 17 37.756 41.723 4.036 1.00 0.00 N ATOM 256 CA LEU A 17 37.236 42.828 4.859 1.00 0.00 C ATOM 257 C LEU A 17 35.786 43.266 4.490 1.00 0.00 C ATOM 258 O LEU A 17 34.940 43.273 5.390 1.00 0.00 O ATOM 259 CB LEU A 17 38.387 43.930 4.792 1.00 0.00 C ATOM 260 CG LEU A 17 38.943 44.541 6.130 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.766 43.539 6.999 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.811 45.796 5.855 1.00 0.00 C ATOM 0 H LEU A 17 38.358 42.075 3.292 1.00 0.00 H new ATOM 0 HA LEU A 17 37.056 42.553 5.898 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.229 43.492 4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.016 44.755 4.184 1.00 0.00 H new ATOM 0 HG LEU A 17 38.054 44.809 6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.112 44.040 7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.136 42.692 7.272 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.625 43.184 6.430 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.181 46.196 6.799 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.654 45.523 5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.208 46.552 5.352 1.00 0.00 H new ATOM 274 N VAL A 18 35.506 43.618 3.206 1.00 0.00 N ATOM 275 CA VAL A 18 34.153 44.052 2.707 1.00 0.00 C ATOM 276 C VAL A 18 33.252 42.777 2.451 1.00 0.00 C ATOM 277 O VAL A 18 32.147 42.757 3.005 1.00 0.00 O ATOM 278 CB VAL A 18 34.250 45.102 1.512 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.887 45.556 0.899 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.054 46.404 1.835 1.00 0.00 C ATOM 0 H VAL A 18 36.215 43.611 2.473 1.00 0.00 H new ATOM 0 HA VAL A 18 33.637 44.628 3.475 1.00 0.00 H new ATOM 0 HB VAL A 18 34.793 44.501 0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.069 46.269 0.095 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.360 44.689 0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.280 46.027 1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.062 47.053 0.959 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.583 46.925 2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.078 46.142 2.102 1.00 0.00 H new ATOM 290 N SER A 19 33.693 41.772 1.644 1.00 0.00 N ATOM 291 CA SER A 19 32.899 40.550 1.326 1.00 0.00 C ATOM 292 C SER A 19 32.485 39.616 2.511 1.00 0.00 C ATOM 293 O SER A 19 31.299 39.266 2.543 1.00 0.00 O ATOM 294 CB SER A 19 33.607 39.795 0.182 1.00 0.00 C ATOM 295 OG SER A 19 32.802 38.715 -0.271 1.00 0.00 O ATOM 0 H SER A 19 34.609 41.786 1.196 1.00 0.00 H new ATOM 0 HA SER A 19 31.918 40.911 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.808 40.478 -0.643 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.570 39.419 0.527 1.00 0.00 H new ATOM 0 HG SER A 19 33.263 38.246 -0.998 1.00 0.00 H new ATOM 301 N GLY A 20 33.398 39.224 3.439 1.00 0.00 N ATOM 302 CA GLY A 20 33.052 38.346 4.578 1.00 0.00 C ATOM 303 C GLY A 20 34.281 37.615 5.123 1.00 0.00 C ATOM 304 O GLY A 20 34.673 36.589 4.551 1.00 0.00 O ATOM 0 H GLY A 20 34.378 39.505 3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 20 32.601 38.941 5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.306 37.617 4.262 1.00 0.00 H new ATOM 308 N GLU A 21 34.834 38.118 6.254 1.00 0.00 N ATOM 309 CA GLU A 21 36.041 37.552 6.960 1.00 0.00 C ATOM 310 C GLU A 21 36.146 35.982 7.018 1.00 0.00 C ATOM 311 O GLU A 21 37.238 35.471 6.744 1.00 0.00 O ATOM 312 CB GLU A 21 36.169 38.263 8.348 1.00 0.00 C ATOM 313 CG GLU A 21 37.557 38.239 9.028 1.00 0.00 C ATOM 314 CD GLU A 21 37.537 38.909 10.395 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.000 40.028 10.609 1.00 0.00 O ATOM 316 OE2 GLU A 21 36.945 38.117 11.344 1.00 0.00 O ATOM 0 H GLU A 21 34.457 38.943 6.720 1.00 0.00 H new ATOM 0 HA GLU A 21 36.915 37.777 6.349 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.872 39.304 8.223 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.451 37.806 9.029 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.890 37.207 9.136 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.282 38.742 8.389 1.00 0.00 H new ATOM 324 N ARG A 22 35.043 35.271 7.353 1.00 0.00 N ATOM 325 CA ARG A 22 34.993 33.781 7.371 1.00 0.00 C ATOM 326 C ARG A 22 33.880 33.340 6.348 1.00 0.00 C ATOM 327 O ARG A 22 32.858 32.762 6.746 1.00 0.00 O ATOM 328 CB ARG A 22 34.845 33.341 8.861 1.00 0.00 C ATOM 329 CG ARG A 22 34.984 31.823 9.132 1.00 0.00 C ATOM 330 CD ARG A 22 34.793 31.430 10.604 1.00 0.00 C ATOM 331 NE ARG A 22 34.940 29.961 10.767 1.00 0.00 N ATOM 332 CZ ARG A 22 34.574 29.231 11.852 1.00 0.00 C ATOM 333 NH1 ARG A 22 34.014 29.708 12.974 1.00 0.00 N ATOM 334 NH2 ARG A 22 34.790 27.930 11.798 1.00 0.00 N ATOM 0 H ARG A 22 34.161 35.709 7.619 1.00 0.00 H new ATOM 0 HA ARG A 22 35.892 33.269 7.028 1.00 0.00 H new ATOM 0 HB2 ARG A 22 35.595 33.867 9.452 1.00 0.00 H new ATOM 0 HB3 ARG A 22 33.870 33.667 9.221 1.00 0.00 H new ATOM 0 HG2 ARG A 22 34.253 31.288 8.526 1.00 0.00 H new ATOM 0 HG3 ARG A 22 35.970 31.495 8.804 1.00 0.00 H new ATOM 0 HD2 ARG A 22 35.526 31.947 11.224 1.00 0.00 H new ATOM 0 HD3 ARG A 22 33.807 31.744 10.947 1.00 0.00 H new ATOM 0 HE ARG A 22 35.356 29.451 9.988 1.00 0.00 H new ATOM 0 HH11 ARG A 22 33.827 30.706 13.066 1.00 0.00 H new ATOM 0 HH12 ARG A 22 33.775 29.072 13.735 1.00 0.00 H new ATOM 0 HH21 ARG A 22 35.214 27.517 10.967 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.533 27.337 12.587 1.00 0.00 H new ATOM 348 N GLY A 23 34.121 33.595 5.035 1.00 0.00 N ATOM 349 CA GLY A 23 33.183 33.245 3.941 1.00 0.00 C ATOM 350 C GLY A 23 33.939 32.749 2.704 1.00 0.00 C ATOM 351 O GLY A 23 34.036 31.536 2.500 1.00 0.00 O ATOM 0 H GLY A 23 34.973 34.050 4.707 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.493 32.474 4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.583 34.117 3.679 1.00 0.00 H new ATOM 355 N PHE A 24 34.473 33.697 1.882 1.00 0.00 N ATOM 356 CA PHE A 24 35.252 33.455 0.620 1.00 0.00 C ATOM 357 C PHE A 24 34.375 32.757 -0.472 1.00 0.00 C ATOM 358 O PHE A 24 34.205 31.531 -0.435 1.00 0.00 O ATOM 359 CB PHE A 24 36.640 32.769 0.842 1.00 0.00 C ATOM 360 CG PHE A 24 37.630 32.867 -0.339 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.516 33.933 -0.437 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.641 31.887 -1.327 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.398 34.011 -1.496 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.524 31.974 -2.385 1.00 0.00 C ATOM 365 CZ PHE A 24 39.403 33.034 -2.469 1.00 0.00 C ATOM 0 H PHE A 24 34.372 34.692 2.084 1.00 0.00 H new ATOM 0 HA PHE A 24 35.513 34.440 0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 24 37.107 33.212 1.722 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.473 31.715 1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.515 34.704 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.956 31.055 -1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.087 34.840 -1.563 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.527 31.210 -3.149 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.094 33.099 -3.296 1.00 0.00 H new ATOM 375 N PHE A 25 33.812 33.569 -1.394 1.00 0.00 N ATOM 376 CA PHE A 25 32.957 33.098 -2.514 1.00 0.00 C ATOM 377 C PHE A 25 33.434 33.918 -3.741 1.00 0.00 C ATOM 378 O PHE A 25 33.246 35.142 -3.775 1.00 0.00 O ATOM 379 CB PHE A 25 31.454 33.309 -2.184 1.00 0.00 C ATOM 380 CG PHE A 25 30.474 32.632 -3.168 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.033 31.330 -2.949 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.013 33.318 -4.287 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.154 30.732 -3.830 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.135 32.713 -5.164 1.00 0.00 C ATOM 385 CZ PHE A 25 28.705 31.422 -4.937 1.00 0.00 C ATOM 0 H PHE A 25 33.938 34.581 -1.384 1.00 0.00 H new ATOM 0 HA PHE A 25 33.049 32.029 -2.705 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.260 32.929 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.247 34.379 -2.165 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.381 30.784 -2.084 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.344 34.330 -4.471 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.817 29.721 -3.652 1.00 0.00 H new ATOM 0 HE2 PHE A 25 28.783 33.252 -6.031 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.018 30.952 -5.625 1.00 0.00 H new ATOM 395 N TYR A 26 34.066 33.229 -4.715 1.00 0.00 N ATOM 396 CA TYR A 26 34.596 33.845 -5.961 1.00 0.00 C ATOM 397 C TYR A 26 34.155 32.923 -7.128 1.00 0.00 C ATOM 398 O TYR A 26 34.527 31.743 -7.153 1.00 0.00 O ATOM 399 CB TYR A 26 36.139 33.988 -5.866 1.00 0.00 C ATOM 400 CG TYR A 26 36.784 34.849 -6.977 1.00 0.00 C ATOM 401 CD1 TYR A 26 36.934 36.224 -6.817 1.00 0.00 C ATOM 402 CD2 TYR A 26 37.225 34.258 -8.157 1.00 0.00 C ATOM 403 CE1 TYR A 26 37.509 36.985 -7.816 1.00 0.00 C ATOM 404 CE2 TYR A 26 37.799 35.026 -9.151 1.00 0.00 C ATOM 405 CZ TYR A 26 37.941 36.387 -8.981 1.00 0.00 C ATOM 406 OH TYR A 26 38.510 37.146 -9.970 1.00 0.00 O ATOM 0 H TYR A 26 34.226 32.223 -4.663 1.00 0.00 H new ATOM 0 HA TYR A 26 34.208 34.851 -6.122 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.390 34.423 -4.898 1.00 0.00 H new ATOM 0 HB3 TYR A 26 36.584 32.993 -5.894 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.599 36.698 -5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.118 33.192 -8.296 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.621 38.051 -7.684 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.138 34.559 -10.064 1.00 0.00 H new ATOM 0 HH TYR A 26 38.760 36.569 -10.722 1.00 0.00 H new ATOM 416 N THR A 27 33.373 33.489 -8.071 1.00 0.00 N ATOM 417 CA THR A 27 32.857 32.770 -9.268 1.00 0.00 C ATOM 418 C THR A 27 33.876 33.106 -10.438 1.00 0.00 C ATOM 419 O THR A 27 33.877 34.298 -10.778 1.00 0.00 O ATOM 420 CB THR A 27 31.370 33.176 -9.518 1.00 0.00 C ATOM 421 OG1 THR A 27 30.610 33.008 -8.326 1.00 0.00 O ATOM 422 CG2 THR A 27 30.624 32.380 -10.606 1.00 0.00 C ATOM 0 H THR A 27 33.077 34.464 -8.028 1.00 0.00 H new ATOM 0 HA THR A 27 32.816 31.686 -9.162 1.00 0.00 H new ATOM 0 HB THR A 27 31.446 34.210 -9.855 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.679 33.267 -8.492 1.00 0.00 H new ATOM 0 HG21 THR A 27 29.602 32.749 -10.691 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.135 32.503 -11.561 1.00 0.00 H new ATOM 0 HG23 THR A 27 30.607 31.324 -10.337 1.00 0.00 H new ATOM 430 N PRO A 28 34.723 32.212 -11.094 1.00 0.00 N ATOM 431 CA PRO A 28 35.732 32.654 -12.099 1.00 0.00 C ATOM 432 C PRO A 28 35.098 33.030 -13.470 1.00 0.00 C ATOM 433 O PRO A 28 34.246 32.283 -13.964 1.00 0.00 O ATOM 434 CB PRO A 28 36.708 31.467 -12.184 1.00 0.00 C ATOM 435 CG PRO A 28 35.916 30.228 -11.773 1.00 0.00 C ATOM 436 CD PRO A 28 34.918 30.772 -10.759 1.00 0.00 C ATOM 0 HA PRO A 28 36.234 33.576 -11.807 1.00 0.00 H new ATOM 0 HB2 PRO A 28 37.101 31.359 -13.195 1.00 0.00 H new ATOM 0 HB3 PRO A 28 37.562 31.618 -11.524 1.00 0.00 H new ATOM 0 HG2 PRO A 28 35.414 29.770 -12.625 1.00 0.00 H new ATOM 0 HG3 PRO A 28 36.560 29.466 -11.335 1.00 0.00 H new ATOM 0 HD2 PRO A 28 33.974 30.229 -10.813 1.00 0.00 H new ATOM 0 HD3 PRO A 28 35.295 30.657 -9.743 1.00 0.00 H new ATOM 444 N LYS A 29 35.537 34.170 -14.042 1.00 0.00 N ATOM 445 CA LYS A 29 35.047 34.690 -15.353 1.00 0.00 C ATOM 446 C LYS A 29 35.866 34.057 -16.537 1.00 0.00 C ATOM 447 O LYS A 29 35.239 33.339 -17.324 1.00 0.00 O ATOM 448 CB LYS A 29 34.968 36.251 -15.254 1.00 0.00 C ATOM 449 CG LYS A 29 34.225 36.978 -16.402 1.00 0.00 C ATOM 450 CD LYS A 29 34.206 38.520 -16.278 1.00 0.00 C ATOM 451 CE LYS A 29 33.470 39.276 -17.405 1.00 0.00 C ATOM 452 NZ LYS A 29 34.263 39.424 -18.645 1.00 0.00 N ATOM 0 H LYS A 29 36.245 34.765 -13.612 1.00 0.00 H new ATOM 0 HA LYS A 29 34.031 34.377 -15.593 1.00 0.00 H new ATOM 0 HB2 LYS A 29 34.480 36.509 -14.314 1.00 0.00 H new ATOM 0 HB3 LYS A 29 35.984 36.642 -15.204 1.00 0.00 H new ATOM 0 HG2 LYS A 29 34.693 36.708 -17.349 1.00 0.00 H new ATOM 0 HG3 LYS A 29 33.197 36.616 -16.439 1.00 0.00 H new ATOM 0 HD2 LYS A 29 33.743 38.783 -15.327 1.00 0.00 H new ATOM 0 HD3 LYS A 29 35.236 38.875 -16.240 1.00 0.00 H new ATOM 0 HE2 LYS A 29 32.544 38.749 -17.638 1.00 0.00 H new ATOM 0 HE3 LYS A 29 33.191 40.266 -17.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.705 39.940 -19.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 35.135 39.952 -18.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 34.508 38.483 -19.015 1.00 0.00 H new ATOM 466 N ALA A 30 37.199 34.306 -16.664 1.00 0.00 N ATOM 467 CA ALA A 30 38.048 33.752 -17.746 1.00 0.00 C ATOM 468 C ALA A 30 39.309 33.128 -17.150 1.00 0.00 C ATOM 469 O ALA A 30 39.588 31.952 -17.468 1.00 0.00 O ATOM 470 CB ALA A 30 38.412 34.872 -18.722 1.00 0.00 C ATOM 471 OXT ALA A 30 40.026 33.793 -16.368 1.00 0.00 O ATOM 0 H ALA A 30 37.713 34.900 -16.013 1.00 0.00 H new ATOM 0 HA ALA A 30 37.502 32.976 -18.282 1.00 0.00 H new ATOM 0 HB1 ALA A 30 39.036 34.470 -19.520 1.00 0.00 H new ATOM 0 HB2 ALA A 30 37.502 35.292 -19.150 1.00 0.00 H new ATOM 0 HB3 ALA A 30 38.958 35.653 -18.192 1.00 0.00 H new TER 477 ALA A 30