USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 hydrogens (5 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 26 HIS : no HD1:sc= -0.0334 X(o=-0.033,f=-0.037) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.028) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.15) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.056 0.465 -0.422 1.00 1.00 C HETATM 2 O ACE A 23 -1.504 0.602 -1.542 1.00 1.00 O HETATM 3 CH3 ACE A 23 -1.952 0.594 0.806 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.938 -0.341 1.367 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.587 1.403 1.439 1.00 1.00 H new HETATM 0 H3 ACE A 23 -2.972 0.813 0.491 1.00 1.00 H new ATOM 7 N LEU A 24 0.203 0.173 -0.209 1.00 1.00 N ATOM 8 CA LEU A 24 1.159 0.033 -1.341 1.00 1.00 C ATOM 9 C LEU A 24 0.850 -1.173 -2.199 1.00 1.00 C ATOM 10 O LEU A 24 1.455 -1.403 -3.224 1.00 1.00 O ATOM 11 CB LEU A 24 2.576 -0.040 -0.723 1.00 1.00 C ATOM 12 CG LEU A 24 3.690 0.104 -1.797 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.818 1.581 -2.241 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.022 -0.338 -1.171 1.00 1.00 C ATOM 0 H LEU A 24 0.610 0.025 0.714 1.00 1.00 H new ATOM 0 HA LEU A 24 1.081 0.886 -2.015 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.687 0.748 0.022 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.696 -0.990 -0.202 1.00 1.00 H new ATOM 0 HG LEU A 24 3.442 -0.509 -2.663 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.602 1.668 -2.993 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.871 1.917 -2.663 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.072 2.199 -1.380 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.819 -0.245 -1.908 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.247 0.293 -0.311 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.946 -1.376 -0.848 1.00 1.00 H new ATOM 26 N ARG A 25 -0.117 -1.926 -1.781 1.00 1.00 N ATOM 27 CA ARG A 25 -0.491 -3.141 -2.563 1.00 1.00 C ATOM 28 C ARG A 25 -1.160 -2.624 -3.808 1.00 1.00 C ATOM 29 O ARG A 25 -1.101 -3.248 -4.850 1.00 1.00 O ATOM 30 CB ARG A 25 -1.439 -4.011 -1.712 1.00 1.00 C ATOM 31 CG ARG A 25 -0.622 -5.197 -1.143 1.00 1.00 C ATOM 32 CD ARG A 25 0.671 -4.701 -0.439 1.00 1.00 C ATOM 33 NE ARG A 25 0.278 -4.129 0.887 1.00 1.00 N ATOM 34 CZ ARG A 25 1.120 -3.460 1.632 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.345 -3.289 1.224 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.701 -2.989 2.771 1.00 1.00 N ATOM 0 H ARG A 25 -0.666 -1.761 -0.938 1.00 1.00 H new ATOM 0 HA ARG A 25 0.362 -3.767 -2.825 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.871 -3.423 -0.902 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.268 -4.376 -2.318 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.233 -5.757 -0.435 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.360 -5.882 -1.949 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.374 -5.524 -0.307 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.172 -3.948 -1.047 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.676 -4.265 1.220 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.643 -3.676 0.328 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.006 -2.768 1.800 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.264 -3.145 3.064 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.337 -2.464 3.371 1.00 1.00 H new ATOM 50 N HIS A 26 -1.762 -1.474 -3.669 1.00 1.00 N ATOM 51 CA HIS A 26 -2.439 -0.882 -4.842 1.00 1.00 C ATOM 52 C HIS A 26 -1.364 -0.675 -5.927 1.00 1.00 C ATOM 53 O HIS A 26 -1.670 -0.503 -7.085 1.00 1.00 O ATOM 54 CB HIS A 26 -3.065 0.433 -4.408 1.00 1.00 C ATOM 55 CG HIS A 26 -3.669 1.133 -5.628 1.00 1.00 C ATOM 56 ND1 HIS A 26 -3.106 2.164 -6.181 1.00 1.00 N ATOM 57 CD2 HIS A 26 -4.825 0.805 -6.290 1.00 1.00 C ATOM 58 CE1 HIS A 26 -3.940 2.424 -7.154 1.00 1.00 C ATOM 59 NE2 HIS A 26 -4.990 1.647 -7.274 1.00 1.00 N ATOM 0 H HIS A 26 -1.811 -0.931 -2.807 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.229 -1.518 -5.241 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.836 0.252 -3.659 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.313 1.071 -3.943 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.486 -0.011 -6.040 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -3.771 3.247 -7.833 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -5.743 1.690 -7.961 1.00 1.00 H new ATOM 67 N TYR A 27 -0.119 -0.696 -5.523 1.00 1.00 N ATOM 68 CA TYR A 27 1.000 -0.511 -6.493 1.00 1.00 C ATOM 69 C TYR A 27 1.978 -1.696 -6.485 1.00 1.00 C ATOM 70 O TYR A 27 2.754 -1.860 -7.401 1.00 1.00 O ATOM 71 CB TYR A 27 1.717 0.786 -6.126 1.00 1.00 C ATOM 72 CG TYR A 27 2.973 0.927 -6.998 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.835 1.181 -8.345 1.00 1.00 C ATOM 74 CD2 TYR A 27 4.241 0.779 -6.466 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.942 1.281 -9.157 1.00 1.00 C ATOM 76 CE2 TYR A 27 5.352 0.881 -7.284 1.00 1.00 C ATOM 77 CZ TYR A 27 5.205 1.130 -8.637 1.00 1.00 C ATOM 78 OH TYR A 27 6.292 1.218 -9.482 1.00 1.00 O ATOM 0 H TYR A 27 0.171 -0.835 -4.555 1.00 1.00 H new ATOM 0 HA TYR A 27 0.597 -0.459 -7.505 1.00 1.00 H new ATOM 0 HB2 TYR A 27 1.055 1.638 -6.279 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.990 0.780 -5.071 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.849 1.303 -8.768 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.364 0.584 -5.411 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.817 1.480 -10.211 1.00 1.00 H new ATOM 0 HE2 TYR A 27 6.340 0.766 -6.864 1.00 1.00 H new ATOM 0 HH TYR A 27 7.117 1.091 -8.968 1.00 1.00 H new ATOM 88 N LEU A 28 1.944 -2.519 -5.482 1.00 1.00 N ATOM 89 CA LEU A 28 2.878 -3.674 -5.435 1.00 1.00 C ATOM 90 C LEU A 28 2.156 -4.802 -6.111 1.00 1.00 C ATOM 91 O LEU A 28 2.708 -5.594 -6.843 1.00 1.00 O ATOM 92 CB LEU A 28 3.146 -4.028 -3.990 1.00 1.00 C ATOM 93 CG LEU A 28 4.545 -4.695 -3.860 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.638 -3.602 -3.811 1.00 1.00 C ATOM 95 CD2 LEU A 28 4.601 -5.543 -2.569 1.00 1.00 C ATOM 0 H LEU A 28 1.308 -2.443 -4.688 1.00 1.00 H new ATOM 0 HA LEU A 28 3.831 -3.461 -5.919 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.102 -3.131 -3.372 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.375 -4.705 -3.623 1.00 1.00 H new ATOM 0 HG LEU A 28 4.717 -5.340 -4.721 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.618 -4.071 -3.720 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.602 -3.011 -4.726 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.465 -2.953 -2.953 1.00 1.00 H new ATOM 0 HD21 LEU A 28 5.583 -6.009 -2.482 1.00 1.00 H new ATOM 0 HD22 LEU A 28 4.425 -4.902 -1.705 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.835 -6.317 -2.609 1.00 1.00 H new ATOM 107 N ASN A 29 0.889 -4.816 -5.840 1.00 1.00 N ATOM 108 CA ASN A 29 0.032 -5.865 -6.416 1.00 1.00 C ATOM 109 C ASN A 29 -0.522 -5.453 -7.768 1.00 1.00 C ATOM 110 O ASN A 29 -0.560 -6.259 -8.676 1.00 1.00 O ATOM 111 CB ASN A 29 -1.060 -6.114 -5.420 1.00 1.00 C ATOM 112 CG ASN A 29 -1.797 -7.371 -5.829 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.547 -8.457 -5.356 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.722 -7.261 -6.722 1.00 1.00 N ATOM 0 H ASN A 29 0.412 -4.142 -5.242 1.00 1.00 H new ATOM 0 HA ASN A 29 0.601 -6.776 -6.600 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.643 -6.227 -4.419 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.744 -5.266 -5.387 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.238 -8.087 -7.026 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.937 -6.349 -7.124 1.00 1.00 H new ATOM 121 N LEU A 30 -0.928 -4.216 -7.897 1.00 1.00 N ATOM 122 CA LEU A 30 -1.483 -3.784 -9.220 1.00 1.00 C ATOM 123 C LEU A 30 -0.366 -3.898 -10.257 1.00 1.00 C ATOM 124 O LEU A 30 -0.591 -4.064 -11.437 1.00 1.00 O ATOM 125 CB LEU A 30 -1.945 -2.354 -9.066 1.00 1.00 C ATOM 126 CG LEU A 30 -2.595 -1.756 -10.351 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.604 -0.670 -9.912 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.509 -1.081 -11.239 1.00 1.00 C ATOM 0 H LEU A 30 -0.903 -3.503 -7.168 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.322 -4.400 -9.543 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.665 -2.301 -8.249 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.093 -1.736 -8.781 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.082 -2.549 -10.918 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.075 -0.233 -10.793 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.368 -1.119 -9.277 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.082 0.109 -9.356 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.976 -0.667 -12.133 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.026 -0.281 -10.678 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.764 -1.822 -11.528 1.00 1.00 H new ATOM 140 N LEU A 31 0.826 -3.816 -9.745 1.00 1.00 N ATOM 141 CA LEU A 31 2.009 -3.900 -10.623 1.00 1.00 C ATOM 142 C LEU A 31 2.457 -5.326 -10.767 1.00 1.00 C ATOM 143 O LEU A 31 2.781 -5.705 -11.871 1.00 1.00 O ATOM 144 CB LEU A 31 3.109 -3.001 -9.993 1.00 1.00 C ATOM 145 CG LEU A 31 4.335 -2.731 -10.908 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.308 -3.927 -10.845 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.901 -2.443 -12.363 1.00 1.00 C ATOM 0 H LEU A 31 1.028 -3.694 -8.753 1.00 1.00 H new ATOM 0 HA LEU A 31 1.781 -3.550 -11.630 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.663 -2.046 -9.716 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.457 -3.469 -9.072 1.00 1.00 H new ATOM 0 HG LEU A 31 4.848 -1.841 -10.544 1.00 1.00 H new ATOM 0 HD11 LEU A 31 6.166 -3.732 -11.489 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.648 -4.066 -9.819 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.798 -4.829 -11.183 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.783 -2.258 -12.976 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.358 -3.302 -12.758 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.255 -1.565 -12.383 1.00 1.00 H new ATOM 159 N THR A 32 2.479 -6.130 -9.744 1.00 1.00 N ATOM 160 CA THR A 32 2.951 -7.510 -10.031 1.00 1.00 C ATOM 161 C THR A 32 1.861 -8.254 -10.802 1.00 1.00 C ATOM 162 O THR A 32 2.169 -9.155 -11.557 1.00 1.00 O ATOM 163 CB THR A 32 3.296 -8.173 -8.676 1.00 1.00 C ATOM 164 OG1 THR A 32 4.391 -9.025 -8.982 1.00 1.00 O ATOM 165 CG2 THR A 32 2.222 -9.120 -8.112 1.00 1.00 C ATOM 0 H THR A 32 2.211 -5.915 -8.784 1.00 1.00 H new ATOM 0 HA THR A 32 3.844 -7.525 -10.655 1.00 1.00 H new ATOM 0 HB THR A 32 3.448 -7.379 -7.945 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.680 -9.491 -8.170 1.00 1.00 H new ATOM 0 HG21 THR A 32 2.562 -9.531 -7.162 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.295 -8.568 -7.958 1.00 1.00 H new ATOM 0 HG23 THR A 32 2.047 -9.933 -8.817 1.00 1.00 H new ATOM 173 N ARG A 33 0.619 -7.863 -10.641 1.00 1.00 N ATOM 174 CA ARG A 33 -0.439 -8.595 -11.387 1.00 1.00 C ATOM 175 C ARG A 33 -0.532 -8.099 -12.826 1.00 1.00 C ATOM 176 O ARG A 33 -1.213 -8.703 -13.628 1.00 1.00 O ATOM 177 CB ARG A 33 -1.768 -8.410 -10.608 1.00 1.00 C ATOM 178 CG ARG A 33 -2.495 -7.083 -10.925 1.00 1.00 C ATOM 179 CD ARG A 33 -3.605 -7.319 -11.983 1.00 1.00 C ATOM 180 NE ARG A 33 -4.629 -6.251 -11.746 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.930 -6.450 -11.705 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.440 -7.637 -11.898 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.688 -5.416 -11.469 1.00 1.00 N ATOM 0 H ARG A 33 0.304 -7.096 -10.047 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.205 -9.657 -11.455 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.433 -9.242 -10.839 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.561 -8.454 -9.539 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.932 -6.673 -10.014 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.780 -6.348 -11.295 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.201 -7.256 -12.994 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.043 -8.311 -11.876 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.293 -5.298 -11.606 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.828 -8.431 -12.085 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.451 -7.770 -11.862 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.268 -4.498 -11.325 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.701 -5.525 -11.429 1.00 1.00 H new ATOM 197 N GLN A 34 0.135 -7.010 -13.123 1.00 1.00 N ATOM 198 CA GLN A 34 0.108 -6.471 -14.511 1.00 1.00 C ATOM 199 C GLN A 34 1.522 -6.598 -15.115 1.00 1.00 C ATOM 200 O GLN A 34 1.691 -6.592 -16.319 1.00 1.00 O ATOM 201 CB GLN A 34 -0.370 -5.014 -14.406 1.00 1.00 C ATOM 202 CG GLN A 34 0.782 -4.010 -14.139 1.00 1.00 C ATOM 203 CD GLN A 34 1.200 -3.308 -15.432 1.00 1.00 C ATOM 204 OE1 GLN A 34 1.546 -2.148 -15.431 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.195 -3.944 -16.564 1.00 1.00 N ATOM 0 H GLN A 34 0.696 -6.474 -12.461 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.567 -7.016 -15.170 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.877 -4.737 -15.330 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -1.104 -4.936 -13.604 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.463 -3.270 -13.405 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.637 -4.535 -13.712 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.909 -4.922 -16.598 1.00 1.00 H new ATOM 0 HE22 GLN A 34 1.478 -3.465 -17.419 1.00 1.00 H new ATOM 214 N ARG A 35 2.495 -6.701 -14.247 1.00 1.00 N ATOM 215 CA ARG A 35 3.915 -6.834 -14.688 1.00 1.00 C ATOM 216 C ARG A 35 4.320 -8.300 -14.652 1.00 1.00 C ATOM 217 O ARG A 35 4.860 -8.783 -15.628 1.00 1.00 O ATOM 218 CB ARG A 35 4.811 -6.006 -13.742 1.00 1.00 C ATOM 219 CG ARG A 35 6.112 -5.591 -14.431 1.00 1.00 C ATOM 220 CD ARG A 35 5.898 -4.252 -15.162 1.00 1.00 C ATOM 221 NE ARG A 35 7.185 -3.966 -15.874 1.00 1.00 N ATOM 222 CZ ARG A 35 7.948 -2.922 -15.657 1.00 1.00 C ATOM 223 NH1 ARG A 35 7.613 -2.024 -14.776 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.051 -2.819 -16.349 1.00 1.00 N ATOM 0 H ARG A 35 2.363 -6.698 -13.236 1.00 1.00 H new ATOM 0 HA ARG A 35 4.029 -6.464 -15.707 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.272 -5.118 -13.412 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.039 -6.590 -12.850 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.911 -5.493 -13.696 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.423 -6.359 -15.139 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.068 -4.319 -15.866 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.655 -3.456 -14.458 1.00 1.00 H new ATOM 0 HE ARG A 35 7.491 -4.634 -16.581 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.748 -2.128 -14.245 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.215 -1.216 -14.617 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.294 -3.537 -17.031 1.00 1.00 H new ATOM 0 HH22 ARG A 35 9.669 -2.020 -16.207 1.00 1.00 H new ATOM 238 N TYR A 36 4.064 -9.002 -13.578 1.00 1.00 N ATOM 239 CA TYR A 36 4.455 -10.430 -13.542 1.00 1.00 C ATOM 240 C TYR A 36 3.208 -11.141 -14.073 1.00 1.00 C ATOM 241 O TYR A 36 2.670 -12.067 -13.503 1.00 1.00 O ATOM 242 CB TYR A 36 4.781 -10.772 -12.086 1.00 1.00 C ATOM 243 CG TYR A 36 6.277 -10.529 -11.864 1.00 1.00 C ATOM 244 CD1 TYR A 36 7.216 -11.487 -12.185 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.700 -9.325 -11.345 1.00 1.00 C ATOM 246 CE1 TYR A 36 8.560 -11.238 -11.991 1.00 1.00 C ATOM 247 CE2 TYR A 36 8.039 -9.076 -11.151 1.00 1.00 C ATOM 248 CZ TYR A 36 8.975 -10.027 -11.473 1.00 1.00 C ATOM 249 OH TYR A 36 10.310 -9.749 -11.276 1.00 1.00 O ATOM 0 H TYR A 36 3.607 -8.648 -12.738 1.00 1.00 H new ATOM 0 HA TYR A 36 5.330 -10.709 -14.128 1.00 1.00 H new ATOM 0 HB2 TYR A 36 4.190 -10.155 -11.409 1.00 1.00 H new ATOM 0 HB3 TYR A 36 4.528 -11.811 -11.873 1.00 1.00 H new ATOM 0 HD1 TYR A 36 6.898 -12.436 -12.590 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.973 -8.569 -11.088 1.00 1.00 H new ATOM 0 HE1 TYR A 36 9.289 -11.993 -12.245 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.355 -8.127 -10.743 1.00 1.00 H new ATOM 0 HH TYR A 36 10.405 -8.847 -10.905 1.00 1.00 H new HETATM 259 N NH2 A 37 2.730 -10.687 -15.192 1.00 1.00 N TER 262 NH2 A 37