USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 2 TYR OH : rot 180:sc=-0.000502 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.588 K(o=-0.59,f=-1.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc=-0.00398 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.595 -0.910 -2.341 1.00 32.21 N ATOM 24 CA TYR A 2 -0.264 -1.623 -3.279 1.00 62.31 C ATOM 25 C TYR A 2 -1.202 -0.660 -3.999 1.00 55.11 C ATOM 26 O TYR A 2 -2.382 -0.953 -4.190 1.00 71.14 O ATOM 27 CB TYR A 2 -1.076 -2.693 -2.548 1.00 30.34 C ATOM 28 CG TYR A 2 -1.371 -3.912 -3.392 1.00 60.31 C ATOM 29 CD1 TYR A 2 -1.638 -3.793 -4.750 1.00 63.13 C ATOM 30 CD2 TYR A 2 -1.382 -5.184 -2.831 1.00 41.34 C ATOM 31 CE1 TYR A 2 -1.909 -4.904 -5.525 1.00 65.23 C ATOM 32 CE2 TYR A 2 -1.650 -6.301 -3.599 1.00 52.41 C ATOM 33 CZ TYR A 2 -1.913 -6.156 -4.945 1.00 54.42 C ATOM 34 OH TYR A 2 -2.181 -7.265 -5.714 1.00 52.01 O ATOM 0 HA TYR A 2 0.373 -2.104 -4.021 1.00 62.31 H new ATOM 0 HB2 TYR A 2 -0.533 -3.003 -1.655 1.00 30.34 H new ATOM 0 HB3 TYR A 2 -2.017 -2.257 -2.213 1.00 30.34 H new ATOM 0 HD1 TYR A 2 -1.634 -2.815 -5.208 1.00 63.13 H new ATOM 0 HD2 TYR A 2 -1.178 -5.301 -1.777 1.00 41.34 H new ATOM 0 HE1 TYR A 2 -2.117 -4.793 -6.579 1.00 65.23 H new ATOM 0 HE2 TYR A 2 -1.653 -7.282 -3.148 1.00 52.41 H new ATOM 0 HH TYR A 2 -2.144 -8.068 -5.154 1.00 52.01 H new ATOM 44 N GLU A 3 -0.668 0.491 -4.396 1.00 72.22 N ATOM 45 CA GLU A 3 -1.458 1.498 -5.095 1.00 62.01 C ATOM 46 C GLU A 3 -0.866 1.795 -6.470 1.00 13.30 C ATOM 47 O GLU A 3 -1.576 1.794 -7.476 1.00 74.21 O ATOM 48 CB GLU A 3 -1.530 2.784 -4.270 1.00 10.42 C ATOM 49 CG GLU A 3 -0.183 3.241 -3.736 1.00 1.43 C ATOM 50 CD GLU A 3 -0.303 4.395 -2.759 1.00 54.45 C ATOM 51 OE1 GLU A 3 -1.205 4.352 -1.897 1.00 31.12 O ATOM 52 OE2 GLU A 3 0.505 5.342 -2.859 1.00 10.34 O ATOM 0 H GLU A 3 0.307 0.749 -4.246 1.00 72.22 H new ATOM 0 HA GLU A 3 -2.465 1.104 -5.229 1.00 62.01 H new ATOM 0 HB2 GLU A 3 -1.955 3.577 -4.885 1.00 10.42 H new ATOM 0 HB3 GLU A 3 -2.210 2.631 -3.432 1.00 10.42 H new ATOM 0 HG2 GLU A 3 0.312 2.403 -3.244 1.00 1.43 H new ATOM 0 HG3 GLU A 3 0.452 3.541 -4.570 1.00 1.43 H new ATOM 59 N ILE A 4 0.437 2.050 -6.504 1.00 42.31 N ATOM 60 CA ILE A 4 1.124 2.349 -7.755 1.00 22.24 C ATOM 61 C ILE A 4 2.311 1.415 -7.966 1.00 3.40 C ATOM 62 O ILE A 4 2.922 1.401 -9.035 1.00 72.35 O ATOM 63 CB ILE A 4 1.619 3.807 -7.791 1.00 21.21 C ATOM 64 CG1 ILE A 4 2.388 4.139 -6.510 1.00 53.43 C ATOM 65 CG2 ILE A 4 0.447 4.759 -7.974 1.00 42.53 C ATOM 66 CD1 ILE A 4 3.668 4.907 -6.756 1.00 72.11 C ATOM 0 H ILE A 4 1.039 2.056 -5.680 1.00 42.31 H new ATOM 0 HA ILE A 4 0.400 2.200 -8.556 1.00 22.24 H new ATOM 0 HB ILE A 4 2.294 3.926 -8.638 1.00 21.21 H new ATOM 0 HG12 ILE A 4 1.745 4.722 -5.851 1.00 53.43 H new ATOM 0 HG13 ILE A 4 2.624 3.212 -5.987 1.00 53.43 H new ATOM 0 HG21 ILE A 4 0.812 5.786 -7.998 1.00 42.53 H new ATOM 0 HG22 ILE A 4 -0.062 4.533 -8.911 1.00 42.53 H new ATOM 0 HG23 ILE A 4 -0.250 4.641 -7.145 1.00 42.53 H new ATOM 0 HD11 ILE A 4 4.160 5.108 -5.805 1.00 72.11 H new ATOM 0 HD12 ILE A 4 4.330 4.317 -7.390 1.00 72.11 H new ATOM 0 HD13 ILE A 4 3.437 5.850 -7.251 1.00 72.11 H new ATOM 78 N THR A 5 2.634 0.634 -6.939 1.00 55.53 N ATOM 79 CA THR A 5 3.747 -0.303 -7.012 1.00 71.11 C ATOM 80 C THR A 5 3.254 -1.724 -7.261 1.00 51.13 C ATOM 81 O THR A 5 3.352 -2.240 -8.375 1.00 60.40 O ATOM 82 CB THR A 5 4.585 -0.282 -5.720 1.00 14.24 C ATOM 83 OG1 THR A 5 5.283 0.964 -5.609 1.00 34.54 O ATOM 84 CG2 THR A 5 5.581 -1.431 -5.702 1.00 3.12 C ATOM 0 H THR A 5 2.140 0.633 -6.047 1.00 55.53 H new ATOM 0 HA THR A 5 4.372 0.014 -7.847 1.00 71.11 H new ATOM 0 HB THR A 5 3.909 -0.396 -4.873 1.00 14.24 H new ATOM 0 HG1 THR A 5 5.812 0.970 -4.784 1.00 34.54 H new ATOM 0 HG21 THR A 5 6.161 -1.395 -4.780 1.00 3.12 H new ATOM 0 HG22 THR A 5 5.045 -2.378 -5.757 1.00 3.12 H new ATOM 0 HG23 THR A 5 6.252 -1.344 -6.557 1.00 3.12 H new ATOM 92 N THR A 6 2.722 -2.353 -6.218 1.00 2.45 N ATOM 93 CA THR A 6 2.214 -3.714 -6.323 1.00 60.43 C ATOM 94 C THR A 6 1.004 -3.779 -7.248 1.00 60.51 C ATOM 95 O THR A 6 0.750 -4.804 -7.882 1.00 33.45 O ATOM 96 CB THR A 6 1.822 -4.277 -4.944 1.00 2.53 C ATOM 97 OG1 THR A 6 2.857 -4.005 -3.992 1.00 64.22 O ATOM 98 CG2 THR A 6 1.577 -5.776 -5.020 1.00 51.11 C ATOM 0 H THR A 6 2.632 -1.940 -5.290 1.00 2.45 H new ATOM 0 HA THR A 6 3.019 -4.320 -6.738 1.00 60.43 H new ATOM 0 HB THR A 6 0.900 -3.791 -4.627 1.00 2.53 H new ATOM 0 HG1 THR A 6 2.600 -4.364 -3.117 1.00 64.22 H new ATOM 0 HG21 THR A 6 1.302 -6.150 -4.034 1.00 51.11 H new ATOM 0 HG22 THR A 6 0.769 -5.977 -5.723 1.00 51.11 H new ATOM 0 HG23 THR A 6 2.485 -6.276 -5.357 1.00 51.11 H new ATOM 106 N ILE A 7 0.262 -2.680 -7.322 1.00 13.03 N ATOM 107 CA ILE A 7 -0.921 -2.613 -8.171 1.00 42.43 C ATOM 108 C ILE A 7 -0.545 -2.712 -9.646 1.00 23.13 C ATOM 109 O ILE A 7 -1.330 -3.187 -10.467 1.00 63.12 O ATOM 110 CB ILE A 7 -1.706 -1.308 -7.940 1.00 74.33 C ATOM 111 CG1 ILE A 7 -3.102 -1.618 -7.394 1.00 41.43 C ATOM 112 CG2 ILE A 7 -1.802 -0.512 -9.233 1.00 11.30 C ATOM 113 CD1 ILE A 7 -3.860 -0.389 -6.943 1.00 53.02 C ATOM 0 H ILE A 7 0.459 -1.823 -6.804 1.00 13.03 H new ATOM 0 HA ILE A 7 -1.552 -3.460 -7.901 1.00 42.43 H new ATOM 0 HB ILE A 7 -1.173 -0.706 -7.204 1.00 74.33 H new ATOM 0 HG12 ILE A 7 -3.680 -2.129 -8.164 1.00 41.43 H new ATOM 0 HG13 ILE A 7 -3.010 -2.307 -6.554 1.00 41.43 H new ATOM 0 HG21 ILE A 7 -2.359 0.407 -9.054 1.00 11.30 H new ATOM 0 HG22 ILE A 7 -0.800 -0.266 -9.584 1.00 11.30 H new ATOM 0 HG23 ILE A 7 -2.316 -1.106 -9.989 1.00 11.30 H new ATOM 0 HD11 ILE A 7 -4.840 -0.683 -6.568 1.00 53.02 H new ATOM 0 HD12 ILE A 7 -3.304 0.111 -6.150 1.00 53.02 H new ATOM 0 HD13 ILE A 7 -3.983 0.292 -7.785 1.00 53.02 H new ATOM 125 N HIS A 8 0.662 -2.262 -9.975 1.00 22.43 N ATOM 126 CA HIS A 8 1.144 -2.303 -11.351 1.00 2.13 C ATOM 127 C HIS A 8 2.300 -3.288 -11.493 1.00 24.45 C ATOM 128 O HIS A 8 2.866 -3.444 -12.574 1.00 22.44 O ATOM 129 CB HIS A 8 1.588 -0.910 -11.799 1.00 70.22 C ATOM 130 CG HIS A 8 0.742 -0.336 -12.894 1.00 4.32 C ATOM 131 ND1 HIS A 8 -0.099 0.741 -12.708 1.00 74.43 N ATOM 132 CD2 HIS A 8 0.613 -0.693 -14.193 1.00 4.11 C ATOM 133 CE1 HIS A 8 -0.711 1.019 -13.846 1.00 1.54 C ATOM 134 NE2 HIS A 8 -0.296 0.164 -14.763 1.00 4.44 N ATOM 0 H HIS A 8 1.324 -1.865 -9.308 1.00 22.43 H new ATOM 0 HA HIS A 8 0.325 -2.638 -11.987 1.00 2.13 H new ATOM 0 HB2 HIS A 8 1.565 -0.237 -10.942 1.00 70.22 H new ATOM 0 HB3 HIS A 8 2.623 -0.959 -12.138 1.00 70.22 H new ATOM 0 HD2 HIS A 8 1.129 -1.502 -14.689 1.00 4.11 H new ATOM 0 HE1 HIS A 8 -1.429 1.811 -14.000 1.00 1.54 H new ATOM 0 HE2 HIS A 8 -0.601 0.144 -15.736 1.00 4.44 H new ATOM 142 N ASN A 9 2.646 -3.950 -10.393 1.00 32.11 N ATOM 143 CA ASN A 9 3.736 -4.919 -10.395 1.00 34.43 C ATOM 144 C ASN A 9 3.198 -6.342 -10.279 1.00 71.52 C ATOM 145 O ASN A 9 3.742 -7.274 -10.875 1.00 13.34 O ATOM 146 CB ASN A 9 4.703 -4.633 -9.244 1.00 52.34 C ATOM 147 CG ASN A 9 5.542 -5.842 -8.879 1.00 73.24 C ATOM 148 OD1 ASN A 9 5.967 -6.602 -9.750 1.00 32.14 O ATOM 149 ND2 ASN A 9 5.783 -6.026 -7.587 1.00 4.14 N ATOM 0 H ASN A 9 2.187 -3.833 -9.489 1.00 32.11 H new ATOM 0 HA ASN A 9 4.270 -4.826 -11.341 1.00 34.43 H new ATOM 0 HB2 ASN A 9 5.360 -3.809 -9.522 1.00 52.34 H new ATOM 0 HB3 ASN A 9 4.138 -4.309 -8.370 1.00 52.34 H new ATOM 0 HD21 ASN A 9 6.341 -6.823 -7.281 1.00 4.14 H new ATOM 0 HD22 ASN A 9 5.410 -5.370 -6.900 1.00 4.14 H new ATOM 156 N LEU A 10 2.127 -6.504 -9.510 1.00 51.30 N ATOM 157 CA LEU A 10 1.514 -7.813 -9.316 1.00 61.33 C ATOM 158 C LEU A 10 0.202 -7.920 -10.086 1.00 53.42 C ATOM 159 O LEU A 10 -0.439 -8.971 -10.100 1.00 22.00 O ATOM 160 CB LEU A 10 1.268 -8.068 -7.828 1.00 53.13 C ATOM 161 CG LEU A 10 0.511 -9.351 -7.483 1.00 63.11 C ATOM 162 CD1 LEU A 10 1.164 -10.551 -8.151 1.00 73.51 C ATOM 163 CD2 LEU A 10 0.451 -9.545 -5.975 1.00 72.30 C ATOM 0 H LEU A 10 1.665 -5.744 -9.010 1.00 51.30 H new ATOM 0 HA LEU A 10 2.201 -8.568 -9.699 1.00 61.33 H new ATOM 0 HB2 LEU A 10 2.232 -8.091 -7.320 1.00 53.13 H new ATOM 0 HB3 LEU A 10 0.713 -7.222 -7.422 1.00 53.13 H new ATOM 0 HG LEU A 10 -0.508 -9.262 -7.859 1.00 63.11 H new ATOM 0 HD11 LEU A 10 0.612 -11.455 -7.894 1.00 73.51 H new ATOM 0 HD12 LEU A 10 1.155 -10.415 -9.232 1.00 73.51 H new ATOM 0 HD13 LEU A 10 2.194 -10.644 -7.806 1.00 73.51 H new ATOM 0 HD21 LEU A 10 -0.091 -10.463 -5.748 1.00 72.30 H new ATOM 0 HD22 LEU A 10 1.463 -9.613 -5.576 1.00 72.30 H new ATOM 0 HD23 LEU A 10 -0.062 -8.698 -5.519 1.00 72.30 H new ATOM 175 N PHE A 11 -0.192 -6.825 -10.728 1.00 13.41 N ATOM 176 CA PHE A 11 -1.428 -6.795 -11.502 1.00 0.23 C ATOM 177 C PHE A 11 -1.148 -6.441 -12.959 1.00 55.44 C ATOM 178 O PHE A 11 -2.070 -6.308 -13.765 1.00 11.44 O ATOM 179 CB PHE A 11 -2.408 -5.786 -10.899 1.00 21.01 C ATOM 180 CG PHE A 11 -3.760 -6.368 -10.601 1.00 21.43 C ATOM 181 CD1 PHE A 11 -3.971 -7.108 -9.448 1.00 73.24 C ATOM 182 CD2 PHE A 11 -4.819 -6.176 -11.472 1.00 55.44 C ATOM 183 CE1 PHE A 11 -5.214 -7.646 -9.172 1.00 53.32 C ATOM 184 CE2 PHE A 11 -6.065 -6.710 -11.201 1.00 61.43 C ATOM 185 CZ PHE A 11 -6.263 -7.446 -10.049 1.00 44.40 C ATOM 0 H PHE A 11 0.327 -5.947 -10.728 1.00 13.41 H new ATOM 0 HA PHE A 11 -1.874 -7.789 -11.467 1.00 0.23 H new ATOM 0 HB2 PHE A 11 -1.983 -5.384 -9.979 1.00 21.01 H new ATOM 0 HB3 PHE A 11 -2.525 -4.949 -11.588 1.00 21.01 H new ATOM 0 HD1 PHE A 11 -3.155 -7.266 -8.758 1.00 73.24 H new ATOM 0 HD2 PHE A 11 -4.670 -5.602 -12.374 1.00 55.44 H new ATOM 0 HE1 PHE A 11 -5.365 -8.222 -8.271 1.00 53.32 H new ATOM 0 HE2 PHE A 11 -6.882 -6.552 -11.889 1.00 61.43 H new ATOM 0 HZ PHE A 11 -7.235 -7.864 -9.834 1.00 44.40 H new ATOM 195 N ARG A 12 0.130 -6.289 -13.291 1.00 14.24 N ATOM 196 CA ARG A 12 0.531 -5.948 -14.650 1.00 63.31 C ATOM 197 C ARG A 12 0.045 -7.002 -15.641 1.00 23.33 C ATOM 198 O ARG A 12 -0.164 -6.713 -16.819 1.00 70.10 O ATOM 199 CB ARG A 12 2.053 -5.815 -14.737 1.00 12.23 C ATOM 200 CG ARG A 12 2.783 -7.148 -14.720 1.00 2.45 C ATOM 201 CD ARG A 12 3.031 -7.665 -16.128 1.00 32.32 C ATOM 202 NE ARG A 12 4.456 -7.768 -16.430 1.00 71.04 N ATOM 203 CZ ARG A 12 5.241 -8.729 -15.955 1.00 53.41 C ATOM 204 NH1 ARG A 12 4.741 -9.664 -15.160 1.00 24.34 N ATOM 205 NH2 ARG A 12 6.528 -8.755 -16.276 1.00 0.40 N ATOM 0 H ARG A 12 0.905 -6.397 -12.637 1.00 14.24 H new ATOM 0 HA ARG A 12 0.074 -4.993 -14.908 1.00 63.31 H new ATOM 0 HB2 ARG A 12 2.311 -5.281 -15.652 1.00 12.23 H new ATOM 0 HB3 ARG A 12 2.404 -5.207 -13.903 1.00 12.23 H new ATOM 0 HG2 ARG A 12 3.734 -7.037 -14.199 1.00 2.45 H new ATOM 0 HG3 ARG A 12 2.197 -7.878 -14.161 1.00 2.45 H new ATOM 0 HD2 ARG A 12 2.565 -8.644 -16.242 1.00 32.32 H new ATOM 0 HD3 ARG A 12 2.555 -6.999 -16.848 1.00 32.32 H new ATOM 0 HE ARG A 12 4.872 -7.063 -17.039 1.00 71.04 H new ATOM 0 HH11 ARG A 12 3.752 -9.647 -14.912 1.00 24.34 H new ATOM 0 HH12 ARG A 12 5.345 -10.401 -14.796 1.00 24.34 H new ATOM 0 HH21 ARG A 12 6.916 -8.037 -16.888 1.00 0.40 H new ATOM 0 HH22 ARG A 12 7.130 -9.493 -15.911 1.00 0.40 H new ATOM 219 N LYS A 13 -0.132 -8.226 -15.155 1.00 21.21 N ATOM 220 CA LYS A 13 -0.594 -9.324 -15.996 1.00 22.23 C ATOM 221 C LYS A 13 -2.109 -9.279 -16.166 1.00 0.10 C ATOM 222 O LYS A 13 -2.681 -10.051 -16.937 1.00 43.10 O ATOM 223 CB LYS A 13 -0.178 -10.667 -15.391 1.00 1.13 C ATOM 224 CG LYS A 13 -0.962 -11.042 -14.145 1.00 41.11 C ATOM 225 CD LYS A 13 -0.090 -11.770 -13.136 1.00 13.24 C ATOM 226 CE LYS A 13 -0.691 -13.111 -12.745 1.00 34.22 C ATOM 227 NZ LYS A 13 -1.917 -12.949 -11.915 1.00 53.01 N ATOM 0 H LYS A 13 0.038 -8.483 -14.182 1.00 21.21 H new ATOM 0 HA LYS A 13 -0.132 -9.216 -16.977 1.00 22.23 H new ATOM 0 HB2 LYS A 13 -0.306 -11.449 -16.140 1.00 1.13 H new ATOM 0 HB3 LYS A 13 0.883 -10.632 -15.145 1.00 1.13 H new ATOM 0 HG2 LYS A 13 -1.374 -10.142 -13.689 1.00 41.11 H new ATOM 0 HG3 LYS A 13 -1.806 -11.674 -14.421 1.00 41.11 H new ATOM 0 HD2 LYS A 13 0.904 -11.924 -13.557 1.00 13.24 H new ATOM 0 HD3 LYS A 13 0.033 -11.152 -12.247 1.00 13.24 H new ATOM 0 HE2 LYS A 13 -0.934 -13.676 -13.645 1.00 34.22 H new ATOM 0 HE3 LYS A 13 0.047 -13.693 -12.193 1.00 34.22 H new ATOM 0 HZ1 LYS A 13 -2.296 -13.886 -11.669 1.00 53.01 H new ATOM 0 HZ2 LYS A 13 -1.681 -12.432 -11.044 1.00 53.01 H new ATOM 0 HZ3 LYS A 13 -2.631 -12.416 -12.451 1.00 53.01 H new ATOM 241 N LEU A 14 -2.754 -8.370 -15.443 1.00 41.13 N ATOM 242 CA LEU A 14 -4.204 -8.223 -15.516 1.00 5.23 C ATOM 243 C LEU A 14 -4.585 -6.883 -16.138 1.00 65.41 C ATOM 244 O LEU A 14 -5.411 -6.822 -17.049 1.00 12.21 O ATOM 245 CB LEU A 14 -4.818 -8.343 -14.120 1.00 54.12 C ATOM 246 CG LEU A 14 -4.888 -9.754 -13.536 1.00 63.54 C ATOM 247 CD1 LEU A 14 -5.512 -9.729 -12.150 1.00 51.30 C ATOM 248 CD2 LEU A 14 -5.672 -10.675 -14.460 1.00 31.44 C ATOM 0 H LEU A 14 -2.296 -7.724 -14.800 1.00 41.13 H new ATOM 0 HA LEU A 14 -4.595 -9.020 -16.149 1.00 5.23 H new ATOM 0 HB2 LEU A 14 -4.243 -7.717 -13.437 1.00 54.12 H new ATOM 0 HB3 LEU A 14 -5.828 -7.935 -14.153 1.00 54.12 H new ATOM 0 HG LEU A 14 -3.873 -10.140 -13.447 1.00 63.54 H new ATOM 0 HD11 LEU A 14 -5.553 -10.743 -11.751 1.00 51.30 H new ATOM 0 HD12 LEU A 14 -4.910 -9.104 -11.491 1.00 51.30 H new ATOM 0 HD13 LEU A 14 -6.521 -9.323 -12.213 1.00 51.30 H new ATOM 0 HD21 LEU A 14 -5.712 -11.675 -14.029 1.00 31.44 H new ATOM 0 HD22 LEU A 14 -6.685 -10.292 -14.582 1.00 31.44 H new ATOM 0 HD23 LEU A 14 -5.181 -10.718 -15.432 1.00 31.44 H new ATOM 260 N THR A 15 -3.975 -5.811 -15.642 1.00 63.22 N ATOM 261 CA THR A 15 -4.249 -4.473 -16.150 1.00 3.22 C ATOM 262 C THR A 15 -4.115 -4.422 -17.667 1.00 61.35 C ATOM 263 O THR A 15 -4.879 -3.735 -18.346 1.00 1.33 O ATOM 264 CB THR A 15 -3.300 -3.431 -15.527 1.00 54.23 C ATOM 265 OG1 THR A 15 -1.975 -3.607 -16.039 1.00 63.21 O ATOM 266 CG2 THR A 15 -3.284 -3.551 -14.011 1.00 32.51 C ATOM 0 H THR A 15 -3.288 -5.844 -14.889 1.00 63.22 H new ATOM 0 HA THR A 15 -5.275 -4.233 -15.871 1.00 3.22 H new ATOM 0 HB THR A 15 -3.662 -2.438 -15.793 1.00 54.23 H new ATOM 0 HG1 THR A 15 -1.379 -2.940 -15.639 1.00 63.21 H new ATOM 0 HG21 THR A 15 -2.607 -2.805 -13.594 1.00 32.51 H new ATOM 0 HG22 THR A 15 -4.289 -3.386 -13.622 1.00 32.51 H new ATOM 0 HG23 THR A 15 -2.944 -4.547 -13.728 1.00 32.51 H new ATOM 274 N HIS A 16 -3.140 -5.155 -18.196 1.00 23.23 N ATOM 275 CA HIS A 16 -2.907 -5.195 -19.635 1.00 41.31 C ATOM 276 C HIS A 16 -3.784 -6.252 -20.298 1.00 61.44 C ATOM 277 O HIS A 16 -4.157 -6.121 -21.464 1.00 61.03 O ATOM 278 CB HIS A 16 -1.434 -5.481 -19.927 1.00 44.31 C ATOM 279 CG HIS A 16 -0.588 -4.247 -20.006 1.00 11.05 C ATOM 280 ND1 HIS A 16 -0.449 -3.502 -21.157 1.00 53.34 N ATOM 281 CD2 HIS A 16 0.164 -3.628 -19.066 1.00 11.23 C ATOM 282 CE1 HIS A 16 0.353 -2.479 -20.923 1.00 52.51 C ATOM 283 NE2 HIS A 16 0.738 -2.532 -19.661 1.00 4.21 N ATOM 0 H HIS A 16 -2.499 -5.729 -17.649 1.00 23.23 H new ATOM 0 HA HIS A 16 -3.168 -4.221 -20.048 1.00 41.31 H new ATOM 0 HB2 HIS A 16 -1.038 -6.134 -19.149 1.00 44.31 H new ATOM 0 HB3 HIS A 16 -1.358 -6.025 -20.869 1.00 44.31 H new ATOM 0 HD2 HIS A 16 0.289 -3.938 -18.039 1.00 11.23 H new ATOM 0 HE1 HIS A 16 0.644 -1.727 -21.642 1.00 52.51 H new ATOM 0 HE2 HIS A 16 1.361 -1.867 -19.203 1.00 4.21 H new ATOM 291 N ARG A 17 -4.109 -7.300 -19.548 1.00 65.33 N ATOM 292 CA ARG A 17 -4.940 -8.381 -20.064 1.00 64.25 C ATOM 293 C ARG A 17 -6.399 -8.183 -19.666 1.00 11.33 C ATOM 294 O ARG A 17 -7.167 -7.538 -20.381 1.00 73.31 O ATOM 295 CB ARG A 17 -4.438 -9.731 -19.548 1.00 5.44 C ATOM 296 CG ARG A 17 -3.155 -10.199 -20.215 1.00 21.42 C ATOM 297 CD ARG A 17 -1.945 -9.444 -19.688 1.00 63.20 C ATOM 298 NE ARG A 17 -1.289 -8.664 -20.734 1.00 2.32 N ATOM 299 CZ ARG A 17 -0.027 -8.255 -20.663 1.00 41.24 C ATOM 300 NH1 ARG A 17 0.711 -8.551 -19.603 1.00 23.03 N ATOM 301 NH2 ARG A 17 0.499 -7.548 -21.656 1.00 21.32 N ATOM 0 H ARG A 17 -3.809 -7.423 -18.581 1.00 65.33 H new ATOM 0 HA ARG A 17 -4.873 -8.368 -21.152 1.00 64.25 H new ATOM 0 HB2 ARG A 17 -4.274 -9.661 -18.473 1.00 5.44 H new ATOM 0 HB3 ARG A 17 -5.213 -10.481 -19.704 1.00 5.44 H new ATOM 0 HG2 ARG A 17 -3.022 -11.267 -20.042 1.00 21.42 H new ATOM 0 HG3 ARG A 17 -3.232 -10.058 -21.293 1.00 21.42 H new ATOM 0 HD2 ARG A 17 -2.255 -8.780 -18.881 1.00 63.20 H new ATOM 0 HD3 ARG A 17 -1.233 -10.151 -19.263 1.00 63.20 H new ATOM 0 HE ARG A 17 -1.829 -8.420 -21.564 1.00 2.32 H new ATOM 0 HH11 ARG A 17 0.310 -9.094 -18.838 1.00 23.03 H new ATOM 0 HH12 ARG A 17 1.680 -8.235 -19.552 1.00 23.03 H new ATOM 0 HH21 ARG A 17 -0.066 -7.319 -22.474 1.00 21.32 H new ATOM 0 HH22 ARG A 17 1.468 -7.234 -21.601 1.00 21.32 H new ATOM 315 N LEU A 18 -6.775 -8.741 -18.520 1.00 40.33 N ATOM 316 CA LEU A 18 -8.143 -8.626 -18.026 1.00 4.22 C ATOM 317 C LEU A 18 -8.168 -8.004 -16.633 1.00 63.02 C ATOM 318 O LEU A 18 -8.381 -8.695 -15.637 1.00 21.31 O ATOM 319 CB LEU A 18 -8.812 -10.001 -17.995 1.00 1.01 C ATOM 320 CG LEU A 18 -8.069 -11.092 -17.222 1.00 53.33 C ATOM 321 CD1 LEU A 18 -9.021 -11.832 -16.296 1.00 75.43 C ATOM 322 CD2 LEU A 18 -7.395 -12.060 -18.183 1.00 21.53 C ATOM 0 H LEU A 18 -6.152 -9.277 -17.916 1.00 40.33 H new ATOM 0 HA LEU A 18 -8.695 -7.975 -18.704 1.00 4.22 H new ATOM 0 HB2 LEU A 18 -9.806 -9.890 -17.562 1.00 1.01 H new ATOM 0 HB3 LEU A 18 -8.948 -10.340 -19.022 1.00 1.01 H new ATOM 0 HG LEU A 18 -7.298 -10.620 -16.613 1.00 53.33 H new ATOM 0 HD11 LEU A 18 -8.475 -12.604 -15.754 1.00 75.43 H new ATOM 0 HD12 LEU A 18 -9.457 -11.130 -15.585 1.00 75.43 H new ATOM 0 HD13 LEU A 18 -9.815 -12.293 -16.883 1.00 75.43 H new ATOM 0 HD21 LEU A 18 -6.871 -12.830 -17.616 1.00 21.53 H new ATOM 0 HD22 LEU A 18 -8.148 -12.526 -18.818 1.00 21.53 H new ATOM 0 HD23 LEU A 18 -6.682 -11.518 -18.805 1.00 21.53 H new ATOM 334 N PHE A 19 -7.951 -6.694 -16.572 1.00 23.44 N ATOM 335 CA PHE A 19 -7.950 -5.979 -15.301 1.00 44.41 C ATOM 336 C PHE A 19 -9.186 -6.329 -14.478 1.00 63.51 C ATOM 337 O PHE A 19 -9.088 -6.982 -13.439 1.00 22.21 O ATOM 338 CB PHE A 19 -7.895 -4.469 -15.542 1.00 54.43 C ATOM 339 CG PHE A 19 -7.493 -3.682 -14.328 1.00 2.30 C ATOM 340 CD1 PHE A 19 -6.408 -4.074 -13.561 1.00 5.53 C ATOM 341 CD2 PHE A 19 -8.199 -2.550 -13.954 1.00 11.10 C ATOM 342 CE1 PHE A 19 -6.036 -3.352 -12.442 1.00 44.45 C ATOM 343 CE2 PHE A 19 -7.831 -1.824 -12.837 1.00 15.42 C ATOM 344 CZ PHE A 19 -6.748 -2.225 -12.081 1.00 4.42 C ATOM 0 H PHE A 19 -7.774 -6.107 -17.387 1.00 23.44 H new ATOM 0 HA PHE A 19 -7.065 -6.284 -14.742 1.00 44.41 H new ATOM 0 HB2 PHE A 19 -7.191 -4.263 -16.348 1.00 54.43 H new ATOM 0 HB3 PHE A 19 -8.874 -4.127 -15.879 1.00 54.43 H new ATOM 0 HD1 PHE A 19 -5.846 -4.953 -13.840 1.00 5.53 H new ATOM 0 HD2 PHE A 19 -9.047 -2.231 -14.542 1.00 11.10 H new ATOM 0 HE1 PHE A 19 -5.190 -3.669 -11.851 1.00 44.45 H new ATOM 0 HE2 PHE A 19 -8.390 -0.944 -12.556 1.00 15.42 H new ATOM 0 HZ PHE A 19 -6.458 -1.658 -11.209 1.00 4.42 H new