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= 0.0586 (180deg=0.00328) 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=-0.13) 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 -27:sc= 0.342 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 58.735 34.223 -20.497 1.00 0.00 N ATOM 2 CA PHE A 1 59.358 33.530 -21.655 1.00 0.00 C ATOM 3 C PHE A 1 58.331 32.641 -22.429 1.00 0.00 C ATOM 4 O PHE A 1 58.162 32.901 -23.626 1.00 0.00 O ATOM 5 CB PHE A 1 60.672 32.803 -21.242 1.00 0.00 C ATOM 6 CG PHE A 1 61.869 33.724 -20.909 1.00 0.00 C ATOM 7 CD1 PHE A 1 62.753 34.128 -21.903 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.068 34.171 -19.607 1.00 0.00 C ATOM 9 CE1 PHE A 1 63.813 34.959 -21.599 1.00 0.00 C ATOM 10 CE2 PHE A 1 63.130 35.003 -19.311 1.00 0.00 C ATOM 11 CZ PHE A 1 64.001 35.397 -20.304 1.00 0.00 C ATOM 0 H1 PHE A 1 59.468 34.456 -19.797 1.00 0.00 H new ATOM 0 H2 PHE A 1 58.276 35.098 -20.822 1.00 0.00 H new ATOM 0 H3 PHE A 1 58.025 33.601 -20.061 1.00 0.00 H new ATOM 0 HA PHE A 1 59.665 34.283 -22.381 1.00 0.00 H new ATOM 0 HB2 PHE A 1 60.463 32.180 -20.372 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.965 32.134 -22.051 1.00 0.00 H new ATOM 0 HD1 PHE A 1 62.610 33.790 -22.919 1.00 0.00 H new ATOM 0 HD2 PHE A 1 61.389 33.866 -18.824 1.00 0.00 H new ATOM 0 HE1 PHE A 1 64.496 35.267 -22.376 1.00 0.00 H new ATOM 0 HE2 PHE A 1 63.279 35.346 -18.298 1.00 0.00 H new ATOM 0 HZ PHE A 1 64.830 36.048 -20.069 1.00 0.00 H new ATOM 23 N VAL A 2 57.662 31.634 -21.797 1.00 0.00 N ATOM 24 CA VAL A 2 56.661 30.745 -22.467 1.00 0.00 C ATOM 25 C VAL A 2 55.642 30.377 -21.346 1.00 0.00 C ATOM 26 O VAL A 2 55.885 29.446 -20.570 1.00 0.00 O ATOM 27 CB VAL A 2 57.228 29.499 -23.277 1.00 0.00 C ATOM 28 CG1 VAL A 2 57.902 29.886 -24.624 1.00 0.00 C ATOM 29 CG2 VAL A 2 58.135 28.476 -22.525 1.00 0.00 C ATOM 0 H VAL A 2 57.800 31.414 -20.810 1.00 0.00 H new ATOM 0 HA VAL A 2 56.194 31.280 -23.294 1.00 0.00 H new ATOM 0 HB VAL A 2 56.294 28.965 -23.454 1.00 0.00 H new ATOM 0 HG11 VAL A 2 58.265 28.986 -25.121 1.00 0.00 H new ATOM 0 HG12 VAL A 2 57.175 30.386 -25.264 1.00 0.00 H new ATOM 0 HG13 VAL A 2 58.739 30.557 -24.432 1.00 0.00 H new ATOM 0 HG21 VAL A 2 58.440 27.687 -23.212 1.00 0.00 H new ATOM 0 HG22 VAL A 2 59.019 28.986 -22.143 1.00 0.00 H new ATOM 0 HG23 VAL A 2 57.580 28.040 -21.694 1.00 0.00 H new ATOM 39 N ASN A 3 54.517 31.140 -21.250 1.00 0.00 N ATOM 40 CA ASN A 3 53.400 30.978 -20.252 1.00 0.00 C ATOM 41 C ASN A 3 53.896 31.110 -18.781 1.00 0.00 C ATOM 42 O ASN A 3 54.727 30.296 -18.361 1.00 0.00 O ATOM 43 CB ASN A 3 52.526 29.695 -20.402 1.00 0.00 C ATOM 44 CG ASN A 3 51.739 29.587 -21.720 1.00 0.00 C ATOM 45 OD1 ASN A 3 50.615 30.074 -21.825 1.00 0.00 O ATOM 46 ND2 ASN A 3 52.304 28.954 -22.737 1.00 0.00 N ATOM 0 H ASN A 3 54.349 31.918 -21.888 1.00 0.00 H new ATOM 0 HA ASN A 3 52.741 31.811 -20.497 1.00 0.00 H new ATOM 0 HB2 ASN A 3 53.172 28.822 -20.311 1.00 0.00 H new ATOM 0 HB3 ASN A 3 51.820 29.657 -19.572 1.00 0.00 H new ATOM 0 HD21 ASN A 3 51.806 28.865 -23.623 1.00 0.00 H new ATOM 0 HD22 ASN A 3 53.237 28.555 -22.635 1.00 0.00 H new ATOM 53 N GLN A 4 53.390 32.122 -18.040 1.00 0.00 N ATOM 54 CA GLN A 4 53.762 32.385 -16.622 1.00 0.00 C ATOM 55 C GLN A 4 52.418 32.664 -15.892 1.00 0.00 C ATOM 56 O GLN A 4 51.738 33.647 -16.213 1.00 0.00 O ATOM 57 CB GLN A 4 54.761 33.579 -16.559 1.00 0.00 C ATOM 58 CG GLN A 4 55.508 33.786 -15.219 1.00 0.00 C ATOM 59 CD GLN A 4 56.508 34.957 -15.166 1.00 0.00 C ATOM 60 OE1 GLN A 4 56.730 35.728 -16.104 1.00 0.00 O ATOM 61 NE2 GLN A 4 57.148 35.107 -14.019 1.00 0.00 N ATOM 0 H GLN A 4 52.708 32.786 -18.407 1.00 0.00 H new ATOM 0 HA GLN A 4 54.275 31.551 -16.143 1.00 0.00 H new ATOM 0 HB2 GLN A 4 55.503 33.444 -17.346 1.00 0.00 H new ATOM 0 HB3 GLN A 4 54.214 34.493 -16.789 1.00 0.00 H new ATOM 0 HG2 GLN A 4 54.767 33.934 -14.434 1.00 0.00 H new ATOM 0 HG3 GLN A 4 56.045 32.867 -14.982 1.00 0.00 H new ATOM 0 HE21 GLN A 4 56.963 34.469 -13.245 1.00 0.00 H new ATOM 0 HE22 GLN A 4 57.826 35.861 -13.908 1.00 0.00 H new ATOM 70 N HIS A 5 52.066 31.787 -14.926 1.00 0.00 N ATOM 71 CA HIS A 5 50.825 31.890 -14.116 1.00 0.00 C ATOM 72 C HIS A 5 51.288 31.661 -12.653 1.00 0.00 C ATOM 73 O HIS A 5 51.718 30.552 -12.310 1.00 0.00 O ATOM 74 CB HIS A 5 49.789 30.851 -14.614 1.00 0.00 C ATOM 75 CG HIS A 5 48.397 31.017 -14.024 1.00 0.00 C ATOM 76 ND1 HIS A 5 47.966 30.401 -12.863 1.00 0.00 N ATOM 77 CD2 HIS A 5 47.373 31.809 -14.569 1.00 0.00 C ATOM 78 CE1 HIS A 5 46.685 30.883 -12.804 1.00 0.00 C ATOM 79 NE2 HIS A 5 46.238 31.734 -13.780 1.00 0.00 N ATOM 0 H HIS A 5 52.639 30.979 -14.682 1.00 0.00 H new ATOM 0 HA HIS A 5 50.320 32.853 -14.199 1.00 0.00 H new ATOM 0 HB2 HIS A 5 49.720 30.917 -15.700 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.153 29.851 -14.378 1.00 0.00 H new ATOM 0 HD2 HIS A 5 47.459 32.393 -15.474 1.00 0.00 H new ATOM 0 HE1 HIS A 5 46.032 30.594 -11.994 1.00 0.00 H new ATOM 0 HE2 HIS A 5 45.329 32.184 -13.893 1.00 0.00 H new ATOM 88 N LEU A 6 51.212 32.726 -11.825 1.00 0.00 N ATOM 89 CA LEU A 6 51.615 32.697 -10.388 1.00 0.00 C ATOM 90 C LEU A 6 50.632 33.626 -9.633 1.00 0.00 C ATOM 91 O LEU A 6 50.548 34.820 -9.954 1.00 0.00 O ATOM 92 CB LEU A 6 53.093 33.163 -10.153 1.00 0.00 C ATOM 93 CG LEU A 6 54.278 32.244 -10.639 1.00 0.00 C ATOM 94 CD1 LEU A 6 55.599 33.041 -10.782 1.00 0.00 C ATOM 95 CD2 LEU A 6 54.529 30.985 -9.760 1.00 0.00 C ATOM 0 H LEU A 6 50.869 33.637 -12.129 1.00 0.00 H new ATOM 0 HA LEU A 6 51.572 31.671 -10.024 1.00 0.00 H new ATOM 0 HB2 LEU A 6 53.211 34.133 -10.636 1.00 0.00 H new ATOM 0 HB3 LEU A 6 53.220 33.322 -9.082 1.00 0.00 H new ATOM 0 HG LEU A 6 53.951 31.884 -11.614 1.00 0.00 H new ATOM 0 HD11 LEU A 6 56.392 32.373 -11.119 1.00 0.00 H new ATOM 0 HD12 LEU A 6 55.464 33.841 -11.510 1.00 0.00 H new ATOM 0 HD13 LEU A 6 55.871 33.470 -9.818 1.00 0.00 H new ATOM 0 HD21 LEU A 6 55.362 30.414 -10.171 1.00 0.00 H new ATOM 0 HD22 LEU A 6 54.768 31.294 -8.742 1.00 0.00 H new ATOM 0 HD23 LEU A 6 53.633 30.364 -9.750 1.00 0.00 H new ATOM 107 N SER A 7 49.910 33.058 -8.644 1.00 0.00 N ATOM 108 CA SER A 7 48.925 33.796 -7.813 1.00 0.00 C ATOM 109 C SER A 7 49.625 34.297 -6.528 1.00 0.00 C ATOM 110 O SER A 7 50.235 33.496 -5.807 1.00 0.00 O ATOM 111 CB SER A 7 47.767 32.855 -7.457 1.00 0.00 C ATOM 112 OG SER A 7 47.079 32.446 -8.633 1.00 0.00 O ATOM 0 H SER A 7 49.991 32.072 -8.396 1.00 0.00 H new ATOM 0 HA SER A 7 48.532 34.652 -8.361 1.00 0.00 H new ATOM 0 HB2 SER A 7 48.150 31.981 -6.930 1.00 0.00 H new ATOM 0 HB3 SER A 7 47.076 33.358 -6.781 1.00 0.00 H new ATOM 0 HG SER A 7 46.344 31.845 -8.390 1.00 0.00 H new ATOM 118 N GLY A 8 49.529 35.618 -6.275 1.00 0.00 N ATOM 119 CA GLY A 8 50.141 36.273 -5.092 1.00 0.00 C ATOM 120 C GLY A 8 49.167 36.503 -3.922 1.00 0.00 C ATOM 121 O GLY A 8 47.975 36.178 -3.990 1.00 0.00 O ATOM 0 H GLY A 8 49.026 36.264 -6.883 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.973 35.662 -4.742 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.557 37.233 -5.397 1.00 0.00 H new ATOM 125 N SER A 9 49.744 37.080 -2.853 1.00 0.00 N ATOM 126 CA SER A 9 49.012 37.411 -1.596 1.00 0.00 C ATOM 127 C SER A 9 48.114 38.679 -1.619 1.00 0.00 C ATOM 128 O SER A 9 47.107 38.641 -0.905 1.00 0.00 O ATOM 129 CB SER A 9 50.025 37.496 -0.443 1.00 0.00 C ATOM 130 OG SER A 9 50.694 36.253 -0.268 1.00 0.00 O ATOM 0 H SER A 9 50.731 37.334 -2.826 1.00 0.00 H new ATOM 0 HA SER A 9 48.297 36.599 -1.462 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.753 38.280 -0.649 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.512 37.771 0.479 1.00 0.00 H new ATOM 0 HG SER A 9 51.336 36.328 0.469 1.00 0.00 H new ATOM 136 N HIS A 10 48.426 39.766 -2.384 1.00 0.00 N ATOM 137 CA HIS A 10 47.587 41.011 -2.460 1.00 0.00 C ATOM 138 C HIS A 10 46.115 40.752 -2.952 1.00 0.00 C ATOM 139 O HIS A 10 45.195 41.174 -2.242 1.00 0.00 O ATOM 140 CB HIS A 10 48.367 42.108 -3.238 1.00 0.00 C ATOM 141 CG HIS A 10 47.828 43.520 -3.055 1.00 0.00 C ATOM 142 ND1 HIS A 10 46.888 44.109 -3.881 1.00 0.00 N ATOM 143 CD2 HIS A 10 48.191 44.396 -2.020 1.00 0.00 C ATOM 144 CE1 HIS A 10 46.758 45.323 -3.259 1.00 0.00 C ATOM 145 NE2 HIS A 10 47.499 45.590 -2.138 1.00 0.00 N ATOM 0 H HIS A 10 49.263 39.808 -2.966 1.00 0.00 H new ATOM 0 HA HIS A 10 47.423 41.391 -1.452 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.410 42.087 -2.921 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.352 41.862 -4.300 1.00 0.00 H new ATOM 0 HD2 HIS A 10 48.907 44.171 -1.243 1.00 0.00 H new ATOM 0 HE1 HIS A 10 46.076 46.064 -3.650 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.532 46.428 -1.557 1.00 0.00 H new ATOM 154 N LEU A 11 45.908 40.046 -4.097 1.00 0.00 N ATOM 155 CA LEU A 11 44.562 39.663 -4.638 1.00 0.00 C ATOM 156 C LEU A 11 43.667 38.836 -3.653 1.00 0.00 C ATOM 157 O LEU A 11 42.476 39.140 -3.595 1.00 0.00 O ATOM 158 CB LEU A 11 44.796 38.968 -6.039 1.00 0.00 C ATOM 159 CG LEU A 11 43.637 38.291 -6.867 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.569 39.281 -7.404 1.00 0.00 C ATOM 161 CD2 LEU A 11 44.184 37.436 -8.039 1.00 0.00 C ATOM 0 H LEU A 11 46.677 39.720 -4.682 1.00 0.00 H new ATOM 0 HA LEU A 11 43.962 40.564 -4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 45.240 39.723 -6.688 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.552 38.199 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 11 43.137 37.646 -6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.810 38.731 -7.961 1.00 0.00 H new ATOM 0 HD12 LEU A 11 42.100 39.800 -6.568 1.00 0.00 H new ATOM 0 HD13 LEU A 11 43.045 40.009 -8.061 1.00 0.00 H new ATOM 0 HD21 LEU A 11 43.352 36.988 -8.582 1.00 0.00 H new ATOM 0 HD22 LEU A 11 44.759 38.070 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.826 36.648 -7.646 1.00 0.00 H new ATOM 173 N VAL A 12 44.230 37.838 -2.938 1.00 0.00 N ATOM 174 CA VAL A 12 43.503 36.963 -1.956 1.00 0.00 C ATOM 175 C VAL A 12 43.331 37.720 -0.602 1.00 0.00 C ATOM 176 O VAL A 12 42.239 37.567 -0.042 1.00 0.00 O ATOM 177 CB VAL A 12 44.134 35.506 -1.880 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.338 34.509 -0.986 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.392 34.788 -3.249 1.00 0.00 C ATOM 0 H VAL A 12 45.219 37.603 -3.019 1.00 0.00 H new ATOM 0 HA VAL A 12 42.488 36.765 -2.301 1.00 0.00 H new ATOM 0 HB VAL A 12 45.098 35.741 -1.429 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.836 33.540 -0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.294 34.891 0.034 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.326 34.398 -1.376 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.823 33.803 -3.068 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.450 34.678 -3.786 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.083 35.382 -3.847 1.00 0.00 H new ATOM 189 N GLU A 13 44.316 38.481 -0.045 1.00 0.00 N ATOM 190 CA GLU A 13 44.079 39.256 1.225 1.00 0.00 C ATOM 191 C GLU A 13 43.009 40.400 1.081 1.00 0.00 C ATOM 192 O GLU A 13 42.352 40.747 2.066 1.00 0.00 O ATOM 193 CB GLU A 13 45.291 39.830 1.998 1.00 0.00 C ATOM 194 CG GLU A 13 46.410 38.855 2.414 1.00 0.00 C ATOM 195 CD GLU A 13 47.528 39.567 3.164 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.430 40.189 2.605 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.402 39.429 4.521 1.00 0.00 O ATOM 0 H GLU A 13 45.254 38.578 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 13 43.712 38.433 1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.739 40.611 1.384 1.00 0.00 H new ATOM 0 HB3 GLU A 13 44.914 40.311 2.901 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.992 38.069 3.044 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.818 38.370 1.527 1.00 0.00 H new ATOM 205 N ALA A 14 42.878 40.972 -0.134 1.00 0.00 N ATOM 206 CA ALA A 14 41.885 42.014 -0.508 1.00 0.00 C ATOM 207 C ALA A 14 40.381 41.742 -0.179 1.00 0.00 C ATOM 208 O ALA A 14 39.735 42.631 0.385 1.00 0.00 O ATOM 209 CB ALA A 14 42.024 42.103 -2.053 1.00 0.00 C ATOM 0 H ALA A 14 43.482 40.714 -0.915 1.00 0.00 H new ATOM 0 HA ALA A 14 42.109 42.908 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.330 42.850 -2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.044 42.389 -2.311 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.796 41.133 -2.495 1.00 0.00 H new ATOM 215 N LEU A 15 39.868 40.534 -0.523 1.00 0.00 N ATOM 216 CA LEU A 15 38.447 40.137 -0.353 1.00 0.00 C ATOM 217 C LEU A 15 37.807 39.799 0.970 1.00 0.00 C ATOM 218 O LEU A 15 36.598 40.036 1.128 1.00 0.00 O ATOM 219 CB LEU A 15 38.081 39.042 -1.424 1.00 0.00 C ATOM 220 CG LEU A 15 38.807 37.647 -1.579 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.035 37.812 -2.487 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.191 36.877 -0.280 1.00 0.00 C ATOM 0 H LEU A 15 40.440 39.796 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 15 37.994 41.121 -0.478 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.026 38.815 -1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.165 39.532 -2.394 1.00 0.00 H new ATOM 0 HG LEU A 15 38.046 37.004 -2.021 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.538 36.851 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.718 38.169 -3.467 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.721 38.533 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.681 35.940 -0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.870 37.486 0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.291 36.666 0.297 1.00 0.00 H new ATOM 234 N TYR A 16 38.589 39.278 1.896 1.00 0.00 N ATOM 235 CA TYR A 16 38.098 38.961 3.258 1.00 0.00 C ATOM 236 C TYR A 16 37.560 40.197 4.086 1.00 0.00 C ATOM 237 O TYR A 16 36.670 40.041 4.927 1.00 0.00 O ATOM 238 CB TYR A 16 39.254 38.154 3.880 1.00 0.00 C ATOM 239 CG TYR A 16 40.558 38.868 4.348 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.575 39.800 5.379 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.762 38.479 3.793 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.760 40.177 5.975 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.948 38.806 4.434 1.00 0.00 C ATOM 244 CZ TYR A 16 42.947 39.642 5.530 1.00 0.00 C ATOM 245 OH TYR A 16 44.128 40.005 6.121 1.00 0.00 O ATOM 0 H TYR A 16 39.574 39.058 1.746 1.00 0.00 H new ATOM 0 HA TYR A 16 37.178 38.376 3.248 1.00 0.00 H new ATOM 0 HB2 TYR A 16 38.849 37.626 4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 16 39.546 37.397 3.152 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.647 40.235 5.718 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.780 37.924 2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.756 40.889 6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.881 38.402 4.071 1.00 0.00 H new ATOM 0 HH TYR A 16 44.870 39.534 5.687 1.00 0.00 H new ATOM 255 N LEU A 17 38.142 41.385 3.796 1.00 0.00 N ATOM 256 CA LEU A 17 37.824 42.704 4.410 1.00 0.00 C ATOM 257 C LEU A 17 36.451 43.298 3.950 1.00 0.00 C ATOM 258 O LEU A 17 35.702 43.739 4.827 1.00 0.00 O ATOM 259 CB LEU A 17 39.029 43.697 4.173 1.00 0.00 C ATOM 260 CG LEU A 17 40.423 43.457 4.868 1.00 0.00 C ATOM 261 CD1 LEU A 17 41.556 44.276 4.207 1.00 0.00 C ATOM 262 CD2 LEU A 17 40.441 43.674 6.404 1.00 0.00 C ATOM 0 H LEU A 17 38.880 41.457 3.096 1.00 0.00 H new ATOM 0 HA LEU A 17 37.700 42.551 5.482 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.209 43.731 3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.689 44.689 4.471 1.00 0.00 H new ATOM 0 HG LEU A 17 40.604 42.394 4.711 1.00 0.00 H new ATOM 0 HD11 LEU A 17 42.496 44.077 4.721 1.00 0.00 H new ATOM 0 HD12 LEU A 17 41.648 43.990 3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 17 41.324 45.339 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 17 41.444 43.484 6.787 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.155 44.701 6.630 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.737 42.989 6.877 1.00 0.00 H new ATOM 274 N VAL A 18 36.128 43.309 2.625 1.00 0.00 N ATOM 275 CA VAL A 18 34.837 43.834 2.055 1.00 0.00 C ATOM 276 C VAL A 18 33.726 42.720 2.234 1.00 0.00 C ATOM 277 O VAL A 18 32.724 43.033 2.886 1.00 0.00 O ATOM 278 CB VAL A 18 35.016 44.460 0.600 1.00 0.00 C ATOM 279 CG1 VAL A 18 33.702 44.952 -0.083 1.00 0.00 C ATOM 280 CG2 VAL A 18 36.046 45.632 0.503 1.00 0.00 C ATOM 0 H VAL A 18 36.760 42.951 1.909 1.00 0.00 H new ATOM 0 HA VAL A 18 34.484 44.703 2.610 1.00 0.00 H new ATOM 0 HB VAL A 18 35.398 43.590 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.934 45.360 -1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 18 33.012 44.115 -0.190 1.00 0.00 H new ATOM 0 HG13 VAL A 18 33.241 45.726 0.531 1.00 0.00 H new ATOM 0 HG21 VAL A 18 36.095 45.989 -0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 18 35.732 46.447 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 18 37.030 45.278 0.812 1.00 0.00 H new ATOM 290 N SER A 19 33.892 41.488 1.675 1.00 0.00 N ATOM 291 CA SER A 19 32.893 40.385 1.786 1.00 0.00 C ATOM 292 C SER A 19 32.641 39.795 3.213 1.00 0.00 C ATOM 293 O SER A 19 31.460 39.624 3.538 1.00 0.00 O ATOM 294 CB SER A 19 33.235 39.296 0.751 1.00 0.00 C ATOM 295 OG SER A 19 33.181 39.821 -0.569 1.00 0.00 O ATOM 0 H SER A 19 34.719 41.232 1.136 1.00 0.00 H new ATOM 0 HA SER A 19 31.927 40.841 1.567 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.231 38.899 0.949 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.536 38.465 0.846 1.00 0.00 H new ATOM 0 HG SER A 19 33.403 39.115 -1.211 1.00 0.00 H new ATOM 301 N GLY A 20 33.684 39.492 4.031 1.00 0.00 N ATOM 302 CA GLY A 20 33.523 38.942 5.397 1.00 0.00 C ATOM 303 C GLY A 20 34.420 37.713 5.578 1.00 0.00 C ATOM 304 O GLY A 20 34.165 36.688 4.935 1.00 0.00 O ATOM 0 H GLY A 20 34.658 39.623 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.779 39.701 6.136 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.481 38.670 5.568 1.00 0.00 H new ATOM 308 N GLU A 21 35.421 37.813 6.482 1.00 0.00 N ATOM 309 CA GLU A 21 36.408 36.722 6.806 1.00 0.00 C ATOM 310 C GLU A 21 35.862 35.248 6.904 1.00 0.00 C ATOM 311 O GLU A 21 36.549 34.350 6.407 1.00 0.00 O ATOM 312 CB GLU A 21 37.221 37.169 8.069 1.00 0.00 C ATOM 313 CG GLU A 21 38.588 36.500 8.361 1.00 0.00 C ATOM 314 CD GLU A 21 39.736 36.965 7.466 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.423 37.957 7.706 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.904 36.144 6.382 1.00 0.00 O ATOM 0 H GLU A 21 35.580 38.663 7.024 1.00 0.00 H new ATOM 0 HA GLU A 21 37.054 36.624 5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.391 38.242 7.987 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.586 37.013 8.941 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.856 36.692 9.400 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.478 35.421 8.255 1.00 0.00 H new ATOM 324 N ARG A 22 34.674 35.033 7.518 1.00 0.00 N ATOM 325 CA ARG A 22 34.028 33.686 7.649 1.00 0.00 C ATOM 326 C ARG A 22 33.421 33.130 6.313 1.00 0.00 C ATOM 327 O ARG A 22 33.528 31.913 6.127 1.00 0.00 O ATOM 328 CB ARG A 22 32.955 33.674 8.785 1.00 0.00 C ATOM 329 CG ARG A 22 33.471 33.683 10.252 1.00 0.00 C ATOM 330 CD ARG A 22 32.393 33.746 11.355 1.00 0.00 C ATOM 331 NE ARG A 22 31.836 35.114 11.564 1.00 0.00 N ATOM 332 CZ ARG A 22 31.107 35.534 12.629 1.00 0.00 C ATOM 333 NH1 ARG A 22 30.744 34.788 13.682 1.00 0.00 N ATOM 334 NH2 ARG A 22 30.717 36.795 12.626 1.00 0.00 N ATOM 0 H ARG A 22 34.128 35.784 7.940 1.00 0.00 H new ATOM 0 HA ARG A 22 34.839 33.009 7.916 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.310 34.542 8.649 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.332 32.789 8.652 1.00 0.00 H new ATOM 0 HG2 ARG A 22 34.070 32.786 10.410 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.137 34.537 10.375 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.580 33.067 11.097 1.00 0.00 H new ATOM 0 HD3 ARG A 22 32.821 33.390 12.292 1.00 0.00 H new ATOM 0 HE ARG A 22 32.021 35.802 10.834 1.00 0.00 H new ATOM 0 HH11 ARG A 22 31.019 33.807 13.731 1.00 0.00 H new ATOM 0 HH12 ARG A 22 30.193 35.201 14.434 1.00 0.00 H new ATOM 0 HH21 ARG A 22 30.966 37.404 11.847 1.00 0.00 H new ATOM 0 HH22 ARG A 22 30.167 37.160 13.403 1.00 0.00 H new ATOM 348 N GLY A 23 32.797 33.964 5.438 1.00 0.00 N ATOM 349 CA GLY A 23 32.204 33.509 4.163 1.00 0.00 C ATOM 350 C GLY A 23 33.207 33.674 3.020 1.00 0.00 C ATOM 351 O GLY A 23 33.219 34.735 2.385 1.00 0.00 O ATOM 0 H GLY A 23 32.694 34.966 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.906 32.464 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.302 34.082 3.949 1.00 0.00 H new ATOM 355 N PHE A 24 34.022 32.625 2.785 1.00 0.00 N ATOM 356 CA PHE A 24 35.055 32.608 1.719 1.00 0.00 C ATOM 357 C PHE A 24 34.420 31.868 0.510 1.00 0.00 C ATOM 358 O PHE A 24 34.246 30.643 0.551 1.00 0.00 O ATOM 359 CB PHE A 24 36.339 31.934 2.275 1.00 0.00 C ATOM 360 CG PHE A 24 37.578 32.046 1.357 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.452 33.123 1.469 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.839 31.065 0.405 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.557 33.215 0.647 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.946 31.165 -0.415 1.00 0.00 C ATOM 365 CZ PHE A 24 39.804 32.238 -0.295 1.00 0.00 C ATOM 0 H PHE A 24 33.985 31.762 3.328 1.00 0.00 H new ATOM 0 HA PHE A 24 35.362 33.601 1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.578 32.380 3.240 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.131 30.879 2.454 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.265 33.892 2.204 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.172 30.221 0.307 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.230 34.054 0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.140 30.400 -1.153 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.669 32.313 -0.938 1.00 0.00 H new ATOM 375 N PHE A 25 34.048 32.647 -0.529 1.00 0.00 N ATOM 376 CA PHE A 25 33.426 32.134 -1.779 1.00 0.00 C ATOM 377 C PHE A 25 34.107 32.914 -2.933 1.00 0.00 C ATOM 378 O PHE A 25 33.961 34.141 -3.016 1.00 0.00 O ATOM 379 CB PHE A 25 31.885 32.335 -1.743 1.00 0.00 C ATOM 380 CG PHE A 25 31.109 31.614 -2.868 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.664 30.305 -2.704 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.842 32.269 -4.065 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.971 29.671 -3.716 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.147 31.629 -5.072 1.00 0.00 C ATOM 385 CZ PHE A 25 29.712 30.331 -4.899 1.00 0.00 C ATOM 0 H PHE A 25 34.170 33.660 -0.528 1.00 0.00 H new ATOM 0 HA PHE A 25 33.573 31.062 -1.910 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.510 31.986 -0.781 1.00 0.00 H new ATOM 0 HB3 PHE A 25 31.671 33.402 -1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.862 29.782 -1.780 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.180 33.285 -4.208 1.00 0.00 H new ATOM 0 HE1 PHE A 25 29.631 28.655 -3.581 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.943 32.146 -5.998 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.170 29.833 -5.689 1.00 0.00 H new ATOM 395 N TYR A 26 34.847 32.182 -3.792 1.00 0.00 N ATOM 396 CA TYR A 26 35.569 32.754 -4.956 1.00 0.00 C ATOM 397 C TYR A 26 34.672 32.480 -6.191 1.00 0.00 C ATOM 398 O TYR A 26 34.460 31.313 -6.547 1.00 0.00 O ATOM 399 CB TYR A 26 36.972 32.099 -5.053 1.00 0.00 C ATOM 400 CG TYR A 26 37.931 32.766 -6.066 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.764 33.811 -5.676 1.00 0.00 C ATOM 402 CD2 TYR A 26 37.979 32.325 -7.384 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.618 34.401 -6.587 1.00 0.00 C ATOM 404 CE2 TYR A 26 38.836 32.920 -8.290 1.00 0.00 C ATOM 405 CZ TYR A 26 39.654 33.957 -7.893 1.00 0.00 C ATOM 406 OH TYR A 26 40.500 34.547 -8.794 1.00 0.00 O ATOM 0 H TYR A 26 34.963 31.173 -3.700 1.00 0.00 H new ATOM 0 HA TYR A 26 35.744 33.827 -4.875 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.436 32.120 -4.067 1.00 0.00 H new ATOM 0 HB3 TYR A 26 36.850 31.051 -5.326 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.742 34.162 -4.655 1.00 0.00 H new ATOM 0 HD2 TYR A 26 37.342 31.512 -7.701 1.00 0.00 H new ATOM 0 HE1 TYR A 26 40.260 35.212 -6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 26 38.865 32.572 -9.312 1.00 0.00 H new ATOM 0 HH TYR A 26 40.401 34.114 -9.668 1.00 0.00 H new ATOM 416 N THR A 27 34.149 33.563 -6.803 1.00 0.00 N ATOM 417 CA THR A 27 33.266 33.494 -7.998 1.00 0.00 C ATOM 418 C THR A 27 34.224 33.776 -9.229 1.00 0.00 C ATOM 419 O THR A 27 34.591 34.956 -9.323 1.00 0.00 O ATOM 420 CB THR A 27 32.057 34.463 -7.805 1.00 0.00 C ATOM 421 OG1 THR A 27 31.410 34.197 -6.564 1.00 0.00 O ATOM 422 CG2 THR A 27 30.957 34.392 -8.879 1.00 0.00 C ATOM 0 H THR A 27 34.325 34.516 -6.485 1.00 0.00 H new ATOM 0 HA THR A 27 32.783 32.532 -8.169 1.00 0.00 H new ATOM 0 HB THR A 27 32.514 35.451 -7.862 1.00 0.00 H new ATOM 0 HG1 THR A 27 31.556 33.261 -6.313 1.00 0.00 H new ATOM 0 HG21 THR A 27 30.170 35.108 -8.642 1.00 0.00 H new ATOM 0 HG22 THR A 27 31.384 34.631 -9.853 1.00 0.00 H new ATOM 0 HG23 THR A 27 30.537 33.386 -8.904 1.00 0.00 H new ATOM 430 N PRO A 28 34.659 32.847 -10.174 1.00 0.00 N ATOM 431 CA PRO A 28 35.603 33.204 -11.270 1.00 0.00 C ATOM 432 C PRO A 28 34.880 33.932 -12.442 1.00 0.00 C ATOM 433 O PRO A 28 33.937 33.366 -13.008 1.00 0.00 O ATOM 434 CB PRO A 28 36.227 31.852 -11.661 1.00 0.00 C ATOM 435 CG PRO A 28 35.198 30.779 -11.309 1.00 0.00 C ATOM 436 CD PRO A 28 34.479 31.368 -10.101 1.00 0.00 C ATOM 0 HA PRO A 28 36.367 33.922 -10.971 1.00 0.00 H new ATOM 0 HB2 PRO A 28 36.464 31.828 -12.725 1.00 0.00 H new ATOM 0 HB3 PRO A 28 37.160 31.686 -11.123 1.00 0.00 H new ATOM 0 HG2 PRO A 28 34.511 30.593 -12.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 35.674 29.828 -11.070 1.00 0.00 H new ATOM 0 HD2 PRO A 28 33.421 31.106 -10.115 1.00 0.00 H new ATOM 0 HD3 PRO A 28 34.893 30.973 -9.173 1.00 0.00 H new ATOM 444 N LYS A 29 35.330 35.161 -12.760 1.00 0.00 N ATOM 445 CA LYS A 29 34.754 36.000 -13.861 1.00 0.00 C ATOM 446 C LYS A 29 35.432 35.673 -15.238 1.00 0.00 C ATOM 447 O LYS A 29 34.684 35.309 -16.153 1.00 0.00 O ATOM 448 CB LYS A 29 34.756 37.523 -13.498 1.00 0.00 C ATOM 449 CG LYS A 29 33.718 38.006 -12.449 1.00 0.00 C ATOM 450 CD LYS A 29 33.798 39.515 -12.132 1.00 0.00 C ATOM 451 CE LYS A 29 32.761 39.978 -11.097 1.00 0.00 C ATOM 452 NZ LYS A 29 32.892 41.423 -10.851 1.00 0.00 N ATOM 0 H LYS A 29 36.102 35.612 -12.269 1.00 0.00 H new ATOM 0 HA LYS A 29 33.702 35.737 -13.975 1.00 0.00 H new ATOM 0 HB2 LYS A 29 35.750 37.782 -13.133 1.00 0.00 H new ATOM 0 HB3 LYS A 29 34.596 38.089 -14.416 1.00 0.00 H new ATOM 0 HG2 LYS A 29 32.716 37.774 -12.811 1.00 0.00 H new ATOM 0 HG3 LYS A 29 33.861 37.444 -11.526 1.00 0.00 H new ATOM 0 HD2 LYS A 29 34.797 39.749 -11.764 1.00 0.00 H new ATOM 0 HD3 LYS A 29 33.658 40.080 -13.053 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.756 39.753 -11.454 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.898 39.430 -10.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.185 41.721 -10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 33.846 41.629 -10.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.739 41.942 -11.739 1.00 0.00 H new ATOM 466 N ALA A 30 36.782 35.792 -15.399 1.00 0.00 N ATOM 467 CA ALA A 30 37.497 35.503 -16.665 1.00 0.00 C ATOM 468 C ALA A 30 38.695 34.597 -16.387 1.00 0.00 C ATOM 469 O ALA A 30 38.801 33.542 -17.051 1.00 0.00 O ATOM 470 CB ALA A 30 37.951 36.818 -17.301 1.00 0.00 C ATOM 471 OXT ALA A 30 39.535 34.920 -15.516 1.00 0.00 O ATOM 0 H ALA A 30 37.402 36.093 -14.647 1.00 0.00 H new ATOM 0 HA ALA A 30 36.830 34.989 -17.356 1.00 0.00 H new ATOM 0 HB1 ALA A 30 38.477 36.609 -18.232 1.00 0.00 H new ATOM 0 HB2 ALA A 30 37.081 37.442 -17.508 1.00 0.00 H new ATOM 0 HB3 ALA A 30 38.619 37.342 -16.617 1.00 0.00 H new TER 477 ALA A 30