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 -130:sc= -5.47! 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=-0.012) USER MOD Single : A 9 ASN : amide:sc= -1.62 K(o=-1.6,f=-2.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -30:sc= 0.284 USER MOD Single : A 16 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 23 N TYR A 2 0.317 -1.171 -2.094 1.00 20.01 N ATOM 24 CA TYR A 2 -0.335 -2.103 -3.005 1.00 75.44 C ATOM 25 C TYR A 2 -1.420 -1.402 -3.818 1.00 21.22 C ATOM 26 O TYR A 2 -2.449 -1.995 -4.140 1.00 40.44 O ATOM 27 CB TYR A 2 -0.942 -3.272 -2.226 1.00 4.51 C ATOM 28 CG TYR A 2 -0.749 -4.612 -2.898 1.00 33.44 C ATOM 29 CD1 TYR A 2 -1.075 -4.794 -4.236 1.00 54.11 C ATOM 30 CD2 TYR A 2 -0.243 -5.698 -2.194 1.00 3.01 C ATOM 31 CE1 TYR A 2 -0.902 -6.017 -4.854 1.00 31.30 C ATOM 32 CE2 TYR A 2 -0.065 -6.924 -2.804 1.00 23.51 C ATOM 33 CZ TYR A 2 -0.396 -7.079 -4.134 1.00 20.31 C ATOM 34 OH TYR A 2 -0.221 -8.300 -4.745 1.00 15.12 O ATOM 0 HA TYR A 2 0.419 -2.486 -3.692 1.00 75.44 H new ATOM 0 HB2 TYR A 2 -0.496 -3.306 -1.232 1.00 4.51 H new ATOM 0 HB3 TYR A 2 -2.009 -3.093 -2.091 1.00 4.51 H new ATOM 0 HD1 TYR A 2 -1.471 -3.964 -4.803 1.00 54.11 H new ATOM 0 HD2 TYR A 2 0.015 -5.581 -1.152 1.00 3.01 H new ATOM 0 HE1 TYR A 2 -1.161 -6.141 -5.895 1.00 31.30 H new ATOM 0 HE2 TYR A 2 0.331 -7.757 -2.243 1.00 23.51 H new ATOM 0 HH TYR A 2 -0.627 -9.002 -4.195 1.00 15.12 H new ATOM 44 N GLU A 3 -1.180 -0.136 -4.145 1.00 64.32 N ATOM 45 CA GLU A 3 -2.135 0.646 -4.920 1.00 15.32 C ATOM 46 C GLU A 3 -1.508 1.140 -6.220 1.00 65.21 C ATOM 47 O GLU A 3 -2.098 1.014 -7.293 1.00 63.25 O ATOM 48 CB GLU A 3 -2.638 1.836 -4.099 1.00 42.24 C ATOM 49 CG GLU A 3 -1.526 2.629 -3.433 1.00 41.25 C ATOM 50 CD GLU A 3 -2.053 3.701 -2.499 1.00 63.10 C ATOM 51 OE1 GLU A 3 -2.321 4.824 -2.976 1.00 65.31 O ATOM 52 OE2 GLU A 3 -2.197 3.418 -1.292 1.00 22.44 O ATOM 0 H GLU A 3 -0.333 0.369 -3.885 1.00 64.32 H new ATOM 0 HA GLU A 3 -2.978 0.001 -5.167 1.00 15.32 H new ATOM 0 HB2 GLU A 3 -3.208 2.500 -4.749 1.00 42.24 H new ATOM 0 HB3 GLU A 3 -3.324 1.474 -3.333 1.00 42.24 H new ATOM 0 HG2 GLU A 3 -0.884 1.948 -2.874 1.00 41.25 H new ATOM 0 HG3 GLU A 3 -0.906 3.093 -4.200 1.00 41.25 H new ATOM 59 N ILE A 4 -0.308 1.702 -6.115 1.00 13.11 N ATOM 60 CA ILE A 4 0.400 2.214 -7.282 1.00 12.14 C ATOM 61 C ILE A 4 1.788 1.593 -7.399 1.00 14.14 C ATOM 62 O ILE A 4 2.478 1.772 -8.402 1.00 43.44 O ATOM 63 CB ILE A 4 0.539 3.747 -7.228 1.00 55.01 C ATOM 64 CG1 ILE A 4 0.904 4.296 -8.609 1.00 0.34 C ATOM 65 CG2 ILE A 4 1.584 4.149 -6.198 1.00 60.44 C ATOM 66 CD1 ILE A 4 1.060 5.801 -8.638 1.00 61.43 C ATOM 0 H ILE A 4 0.194 1.814 -5.234 1.00 13.11 H new ATOM 0 HA ILE A 4 -0.192 1.941 -8.155 1.00 12.14 H new ATOM 0 HB ILE A 4 -0.418 4.174 -6.929 1.00 55.01 H new ATOM 0 HG12 ILE A 4 1.835 3.836 -8.940 1.00 0.34 H new ATOM 0 HG13 ILE A 4 0.133 4.005 -9.322 1.00 0.34 H new ATOM 0 HG21 ILE A 4 1.670 5.235 -6.172 1.00 60.44 H new ATOM 0 HG22 ILE A 4 1.285 3.785 -5.215 1.00 60.44 H new ATOM 0 HG23 ILE A 4 2.547 3.715 -6.468 1.00 60.44 H new ATOM 0 HD11 ILE A 4 1.319 6.121 -9.647 1.00 61.43 H new ATOM 0 HD12 ILE A 4 0.123 6.270 -8.338 1.00 61.43 H new ATOM 0 HD13 ILE A 4 1.851 6.098 -7.949 1.00 61.43 H new ATOM 78 N THR A 5 2.191 0.859 -6.366 1.00 12.42 N ATOM 79 CA THR A 5 3.496 0.211 -6.352 1.00 73.53 C ATOM 80 C THR A 5 3.383 -1.258 -6.745 1.00 25.21 C ATOM 81 O THR A 5 3.787 -1.652 -7.840 1.00 24.14 O ATOM 82 CB THR A 5 4.158 0.310 -4.965 1.00 43.23 C ATOM 83 OG1 THR A 5 4.663 1.634 -4.757 1.00 53.24 O ATOM 84 CG2 THR A 5 5.291 -0.696 -4.833 1.00 65.24 C ATOM 0 H THR A 5 1.632 0.699 -5.528 1.00 12.42 H new ATOM 0 HA THR A 5 4.117 0.733 -7.080 1.00 73.53 H new ATOM 0 HB THR A 5 3.404 0.086 -4.210 1.00 43.23 H new ATOM 0 HG1 THR A 5 5.081 1.689 -3.872 1.00 53.24 H new ATOM 0 HG21 THR A 5 5.743 -0.607 -3.845 1.00 65.24 H new ATOM 0 HG22 THR A 5 4.899 -1.705 -4.963 1.00 65.24 H new ATOM 0 HG23 THR A 5 6.044 -0.498 -5.596 1.00 65.24 H new ATOM 92 N THR A 6 2.831 -2.066 -5.845 1.00 25.21 N ATOM 93 CA THR A 6 2.666 -3.492 -6.097 1.00 64.02 C ATOM 94 C THR A 6 1.533 -3.748 -7.084 1.00 20.21 C ATOM 95 O THR A 6 1.521 -4.764 -7.779 1.00 71.52 O ATOM 96 CB THR A 6 2.382 -4.264 -4.795 1.00 3.22 C ATOM 97 OG1 THR A 6 3.318 -3.877 -3.782 1.00 62.53 O ATOM 98 CG2 THR A 6 2.468 -5.765 -5.026 1.00 21.03 C ATOM 0 H THR A 6 2.491 -1.757 -4.935 1.00 25.21 H new ATOM 0 HA THR A 6 3.604 -3.848 -6.524 1.00 64.02 H new ATOM 0 HB THR A 6 1.371 -4.021 -4.467 1.00 3.22 H new ATOM 0 HG1 THR A 6 3.130 -4.371 -2.957 1.00 62.53 H new ATOM 0 HG21 THR A 6 2.264 -6.289 -4.092 1.00 21.03 H new ATOM 0 HG22 THR A 6 1.734 -6.060 -5.776 1.00 21.03 H new ATOM 0 HG23 THR A 6 3.468 -6.023 -5.375 1.00 21.03 H new ATOM 106 N ILE A 7 0.583 -2.821 -7.140 1.00 41.04 N ATOM 107 CA ILE A 7 -0.554 -2.947 -8.044 1.00 44.40 C ATOM 108 C ILE A 7 -0.107 -2.888 -9.501 1.00 21.02 C ATOM 109 O ILE A 7 -0.767 -3.432 -10.386 1.00 71.54 O ATOM 110 CB ILE A 7 -1.597 -1.841 -7.794 1.00 24.42 C ATOM 111 CG1 ILE A 7 -2.814 -2.414 -7.065 1.00 23.14 C ATOM 112 CG2 ILE A 7 -2.014 -1.199 -9.108 1.00 63.34 C ATOM 113 CD1 ILE A 7 -3.640 -3.355 -7.914 1.00 43.41 C ATOM 0 H ILE A 7 0.578 -1.975 -6.571 1.00 41.04 H new ATOM 0 HA ILE A 7 -1.010 -3.917 -7.845 1.00 44.40 H new ATOM 0 HB ILE A 7 -1.147 -1.073 -7.164 1.00 24.42 H new ATOM 0 HG12 ILE A 7 -2.477 -2.943 -6.173 1.00 23.14 H new ATOM 0 HG13 ILE A 7 -3.446 -1.592 -6.728 1.00 23.14 H new ATOM 0 HG21 ILE A 7 -2.751 -0.420 -8.914 1.00 63.34 H new ATOM 0 HG22 ILE A 7 -1.141 -0.761 -9.592 1.00 63.34 H new ATOM 0 HG23 ILE A 7 -2.449 -1.956 -9.761 1.00 63.34 H new ATOM 0 HD11 ILE A 7 -4.486 -3.722 -7.332 1.00 43.41 H new ATOM 0 HD12 ILE A 7 -4.007 -2.825 -8.793 1.00 43.41 H new ATOM 0 HD13 ILE A 7 -3.023 -4.197 -8.229 1.00 43.41 H new ATOM 125 N HIS A 8 1.020 -2.225 -9.742 1.00 73.15 N ATOM 126 CA HIS A 8 1.557 -2.097 -11.092 1.00 60.35 C ATOM 127 C HIS A 8 2.467 -3.275 -11.429 1.00 10.12 C ATOM 128 O HIS A 8 3.051 -3.331 -12.510 1.00 4.22 O ATOM 129 CB HIS A 8 2.328 -0.785 -11.235 1.00 2.20 C ATOM 130 CG HIS A 8 1.697 0.180 -12.190 1.00 55.42 C ATOM 131 ND1 HIS A 8 1.106 1.360 -11.788 1.00 34.51 N ATOM 132 CD2 HIS A 8 1.567 0.137 -13.537 1.00 21.31 C ATOM 133 CE1 HIS A 8 0.638 1.999 -12.846 1.00 24.54 C ATOM 134 NE2 HIS A 8 0.906 1.278 -13.920 1.00 30.24 N ATOM 0 H HIS A 8 1.578 -1.769 -9.021 1.00 73.15 H new ATOM 0 HA HIS A 8 0.720 -2.096 -11.790 1.00 60.35 H new ATOM 0 HB2 HIS A 8 2.410 -0.313 -10.256 1.00 2.20 H new ATOM 0 HB3 HIS A 8 3.342 -1.004 -11.570 1.00 2.20 H new ATOM 0 HD2 HIS A 8 1.918 -0.649 -14.189 1.00 21.31 H new ATOM 0 HE1 HIS A 8 0.124 2.949 -12.834 1.00 24.54 H new ATOM 0 HE2 HIS A 8 0.662 1.528 -14.878 1.00 30.24 H new ATOM 142 N ASN A 9 2.582 -4.213 -10.495 1.00 22.25 N ATOM 143 CA ASN A 9 3.422 -5.389 -10.692 1.00 2.03 C ATOM 144 C ASN A 9 2.598 -6.669 -10.596 1.00 14.04 C ATOM 145 O ASN A 9 2.912 -7.673 -11.237 1.00 11.34 O ATOM 146 CB ASN A 9 4.549 -5.416 -9.657 1.00 12.12 C ATOM 147 CG ASN A 9 5.070 -4.029 -9.334 1.00 23.03 C ATOM 148 OD1 ASN A 9 5.123 -3.156 -10.200 1.00 62.12 O ATOM 149 ND2 ASN A 9 5.459 -3.820 -8.081 1.00 71.21 N ATOM 0 H ASN A 9 2.104 -4.182 -9.594 1.00 22.25 H new ATOM 0 HA ASN A 9 3.856 -5.331 -11.690 1.00 2.03 H new ATOM 0 HB2 ASN A 9 4.188 -5.888 -8.743 1.00 12.12 H new ATOM 0 HB3 ASN A 9 5.368 -6.031 -10.031 1.00 12.12 H new ATOM 0 HD21 ASN A 9 5.819 -2.907 -7.804 1.00 71.21 H new ATOM 0 HD22 ASN A 9 5.397 -4.573 -7.396 1.00 71.21 H new ATOM 156 N LEU A 10 1.541 -6.626 -9.791 1.00 60.45 N ATOM 157 CA LEU A 10 0.670 -7.782 -9.611 1.00 75.33 C ATOM 158 C LEU A 10 -0.627 -7.614 -10.397 1.00 32.33 C ATOM 159 O LEU A 10 -1.430 -8.543 -10.496 1.00 1.41 O ATOM 160 CB LEU A 10 0.358 -7.985 -8.127 1.00 51.55 C ATOM 161 CG LEU A 10 -0.540 -9.174 -7.786 1.00 63.52 C ATOM 162 CD1 LEU A 10 0.198 -10.162 -6.895 1.00 44.34 C ATOM 163 CD2 LEU A 10 -1.820 -8.701 -7.114 1.00 73.11 C ATOM 0 H LEU A 10 1.267 -5.804 -9.253 1.00 60.45 H new ATOM 0 HA LEU A 10 1.192 -8.661 -9.989 1.00 75.33 H new ATOM 0 HB2 LEU A 10 1.300 -8.101 -7.591 1.00 51.55 H new ATOM 0 HB3 LEU A 10 -0.114 -7.078 -7.748 1.00 51.55 H new ATOM 0 HG LEU A 10 -0.806 -9.681 -8.714 1.00 63.52 H new ATOM 0 HD11 LEU A 10 -0.457 -11.002 -6.663 1.00 44.34 H new ATOM 0 HD12 LEU A 10 1.085 -10.526 -7.413 1.00 44.34 H new ATOM 0 HD13 LEU A 10 0.495 -9.667 -5.971 1.00 44.34 H new ATOM 0 HD21 LEU A 10 -2.447 -9.561 -6.879 1.00 73.11 H new ATOM 0 HD22 LEU A 10 -1.573 -8.169 -6.195 1.00 73.11 H new ATOM 0 HD23 LEU A 10 -2.358 -8.033 -7.786 1.00 73.11 H new ATOM 175 N PHE A 11 -0.825 -6.425 -10.955 1.00 43.23 N ATOM 176 CA PHE A 11 -2.023 -6.135 -11.734 1.00 35.25 C ATOM 177 C PHE A 11 -1.660 -5.697 -13.149 1.00 71.54 C ATOM 178 O PHE A 11 -2.534 -5.508 -13.995 1.00 52.53 O ATOM 179 CB PHE A 11 -2.852 -5.047 -11.048 1.00 2.32 C ATOM 180 CG PHE A 11 -4.317 -5.369 -10.969 1.00 2.41 C ATOM 181 CD1 PHE A 11 -5.165 -5.058 -12.019 1.00 73.33 C ATOM 182 CD2 PHE A 11 -4.845 -5.981 -9.844 1.00 14.10 C ATOM 183 CE1 PHE A 11 -6.514 -5.353 -11.950 1.00 61.52 C ATOM 184 CE2 PHE A 11 -6.193 -6.279 -9.769 1.00 41.13 C ATOM 185 CZ PHE A 11 -7.028 -5.964 -10.823 1.00 54.41 C ATOM 0 H PHE A 11 -0.171 -5.646 -10.882 1.00 43.23 H new ATOM 0 HA PHE A 11 -2.615 -7.048 -11.797 1.00 35.25 H new ATOM 0 HB2 PHE A 11 -2.468 -4.890 -10.040 1.00 2.32 H new ATOM 0 HB3 PHE A 11 -2.723 -4.109 -11.588 1.00 2.32 H new ATOM 0 HD1 PHE A 11 -4.768 -4.579 -12.902 1.00 73.33 H new ATOM 0 HD2 PHE A 11 -4.197 -6.228 -9.016 1.00 14.10 H new ATOM 0 HE1 PHE A 11 -7.165 -5.106 -12.776 1.00 61.52 H new ATOM 0 HE2 PHE A 11 -6.593 -6.758 -8.887 1.00 41.13 H new ATOM 0 HZ PHE A 11 -8.081 -6.195 -10.766 1.00 54.41 H new ATOM 195 N ARG A 12 -0.364 -5.539 -13.399 1.00 55.21 N ATOM 196 CA ARG A 12 0.115 -5.122 -14.711 1.00 43.31 C ATOM 197 C ARG A 12 -0.491 -5.987 -15.812 1.00 53.10 C ATOM 198 O ARG A 12 -0.835 -5.493 -16.886 1.00 63.45 O ATOM 199 CB ARG A 12 1.642 -5.201 -14.768 1.00 51.04 C ATOM 200 CG ARG A 12 2.211 -6.460 -14.135 1.00 34.20 C ATOM 201 CD ARG A 12 3.208 -7.145 -15.056 1.00 23.12 C ATOM 202 NE ARG A 12 4.366 -7.656 -14.326 1.00 12.41 N ATOM 203 CZ ARG A 12 5.329 -6.880 -13.840 1.00 34.10 C ATOM 204 NH1 ARG A 12 5.273 -5.566 -14.005 1.00 55.21 N ATOM 205 NH2 ARG A 12 6.350 -7.419 -13.187 1.00 21.22 N ATOM 0 H ARG A 12 0.372 -5.693 -12.710 1.00 55.21 H new ATOM 0 HA ARG A 12 -0.196 -4.090 -14.872 1.00 43.31 H new ATOM 0 HB2 ARG A 12 1.961 -5.152 -15.809 1.00 51.04 H new ATOM 0 HB3 ARG A 12 2.061 -4.330 -14.265 1.00 51.04 H new ATOM 0 HG2 ARG A 12 2.698 -6.207 -13.193 1.00 34.20 H new ATOM 0 HG3 ARG A 12 1.400 -7.148 -13.899 1.00 34.20 H new ATOM 0 HD2 ARG A 12 2.716 -7.967 -15.576 1.00 23.12 H new ATOM 0 HD3 ARG A 12 3.542 -6.440 -15.818 1.00 23.12 H new ATOM 0 HE ARG A 12 4.439 -8.663 -14.182 1.00 12.41 H new ATOM 0 HH11 ARG A 12 4.489 -5.148 -14.506 1.00 55.21 H new ATOM 0 HH12 ARG A 12 6.014 -4.973 -13.631 1.00 55.21 H new ATOM 0 HH21 ARG A 12 6.396 -8.430 -13.058 1.00 21.22 H new ATOM 0 HH22 ARG A 12 7.089 -6.823 -12.814 1.00 21.22 H new ATOM 219 N LYS A 13 -0.620 -7.281 -15.537 1.00 43.45 N ATOM 220 CA LYS A 13 -1.185 -8.216 -16.503 1.00 11.42 C ATOM 221 C LYS A 13 -2.588 -7.786 -16.919 1.00 51.23 C ATOM 222 O LYS A 13 -2.914 -7.761 -18.107 1.00 31.31 O ATOM 223 CB LYS A 13 -1.227 -9.627 -15.913 1.00 3.04 C ATOM 224 CG LYS A 13 -1.926 -9.703 -14.567 1.00 35.03 C ATOM 225 CD LYS A 13 -1.745 -11.066 -13.920 1.00 72.11 C ATOM 226 CE LYS A 13 -2.974 -11.941 -14.111 1.00 35.33 C ATOM 227 NZ LYS A 13 -3.742 -12.103 -12.845 1.00 22.22 N ATOM 0 H LYS A 13 -0.341 -7.706 -14.653 1.00 43.45 H new ATOM 0 HA LYS A 13 -0.547 -8.217 -17.387 1.00 11.42 H new ATOM 0 HB2 LYS A 13 -1.734 -10.290 -16.614 1.00 3.04 H new ATOM 0 HB3 LYS A 13 -0.207 -9.997 -15.805 1.00 3.04 H new ATOM 0 HG2 LYS A 13 -1.531 -8.931 -13.907 1.00 35.03 H new ATOM 0 HG3 LYS A 13 -2.989 -9.499 -14.696 1.00 35.03 H new ATOM 0 HD2 LYS A 13 -0.874 -11.561 -14.350 1.00 72.11 H new ATOM 0 HD3 LYS A 13 -1.548 -10.941 -12.855 1.00 72.11 H new ATOM 0 HE2 LYS A 13 -3.618 -11.501 -14.873 1.00 35.33 H new ATOM 0 HE3 LYS A 13 -2.669 -12.921 -14.478 1.00 35.33 H new ATOM 0 HZ1 LYS A 13 -4.572 -12.706 -13.017 1.00 22.22 H new ATOM 0 HZ2 LYS A 13 -3.136 -12.546 -12.125 1.00 22.22 H new ATOM 0 HZ3 LYS A 13 -4.055 -11.171 -12.507 1.00 22.22 H new ATOM 241 N LEU A 14 -3.414 -7.446 -15.936 1.00 32.31 N ATOM 242 CA LEU A 14 -4.783 -7.015 -16.201 1.00 25.45 C ATOM 243 C LEU A 14 -4.807 -5.605 -16.780 1.00 3.40 C ATOM 244 O LEU A 14 -5.494 -5.338 -17.767 1.00 25.21 O ATOM 245 CB LEU A 14 -5.611 -7.066 -14.916 1.00 14.31 C ATOM 246 CG LEU A 14 -5.602 -8.396 -14.163 1.00 32.42 C ATOM 247 CD1 LEU A 14 -6.585 -8.360 -13.003 1.00 74.31 C ATOM 248 CD2 LEU A 14 -5.929 -9.545 -15.106 1.00 20.22 C ATOM 0 H LEU A 14 -3.160 -7.460 -14.948 1.00 32.31 H new ATOM 0 HA LEU A 14 -5.218 -7.695 -16.933 1.00 25.45 H new ATOM 0 HB2 LEU A 14 -5.249 -6.288 -14.243 1.00 14.31 H new ATOM 0 HB3 LEU A 14 -6.643 -6.818 -15.163 1.00 14.31 H new ATOM 0 HG LEU A 14 -4.602 -8.556 -13.760 1.00 32.42 H new ATOM 0 HD11 LEU A 14 -6.564 -9.316 -12.479 1.00 74.31 H new ATOM 0 HD12 LEU A 14 -6.306 -7.562 -12.314 1.00 74.31 H new ATOM 0 HD13 LEU A 14 -7.590 -8.176 -13.383 1.00 74.31 H new ATOM 0 HD21 LEU A 14 -5.918 -10.484 -14.553 1.00 20.22 H new ATOM 0 HD22 LEU A 14 -6.917 -9.390 -15.539 1.00 20.22 H new ATOM 0 HD23 LEU A 14 -5.186 -9.585 -15.903 1.00 20.22 H new ATOM 260 N THR A 15 -4.050 -4.703 -16.161 1.00 74.12 N ATOM 261 CA THR A 15 -3.984 -3.320 -16.616 1.00 0.15 C ATOM 262 C THR A 15 -3.758 -3.246 -18.121 1.00 75.03 C ATOM 263 O THR A 15 -4.289 -2.363 -18.796 1.00 72.22 O ATOM 264 CB THR A 15 -2.859 -2.547 -15.901 1.00 32.30 C ATOM 265 OG1 THR A 15 -1.582 -3.033 -16.330 1.00 52.42 O ATOM 266 CG2 THR A 15 -2.980 -2.689 -14.391 1.00 61.22 C ATOM 0 H THR A 15 -3.475 -4.906 -15.344 1.00 74.12 H new ATOM 0 HA THR A 15 -4.942 -2.861 -16.373 1.00 0.15 H new ATOM 0 HB THR A 15 -2.952 -1.492 -16.159 1.00 32.30 H new ATOM 0 HG1 THR A 15 -1.657 -3.979 -16.575 1.00 52.42 H new ATOM 0 HG21 THR A 15 -2.175 -2.135 -13.908 1.00 61.22 H new ATOM 0 HG22 THR A 15 -3.941 -2.292 -14.064 1.00 61.22 H new ATOM 0 HG23 THR A 15 -2.911 -3.742 -14.118 1.00 61.22 H new ATOM 274 N HIS A 16 -2.968 -4.179 -18.643 1.00 75.03 N ATOM 275 CA HIS A 16 -2.674 -4.220 -20.071 1.00 61.03 C ATOM 276 C HIS A 16 -3.666 -5.117 -20.805 1.00 60.31 C ATOM 277 O HIS A 16 -3.915 -4.938 -21.997 1.00 73.33 O ATOM 278 CB HIS A 16 -1.248 -4.719 -20.305 1.00 44.32 C ATOM 279 CG HIS A 16 -0.270 -3.622 -20.597 1.00 71.33 C ATOM 280 ND1 HIS A 16 -0.483 -2.661 -21.563 1.00 73.40 N ATOM 281 CD2 HIS A 16 0.931 -3.336 -20.043 1.00 62.30 C ATOM 282 CE1 HIS A 16 0.545 -1.833 -21.591 1.00 43.04 C ATOM 283 NE2 HIS A 16 1.418 -2.220 -20.678 1.00 75.23 N ATOM 0 H HIS A 16 -2.520 -4.916 -18.099 1.00 75.03 H new ATOM 0 HA HIS A 16 -2.766 -3.208 -20.465 1.00 61.03 H new ATOM 0 HB2 HIS A 16 -0.914 -5.267 -19.424 1.00 44.32 H new ATOM 0 HB3 HIS A 16 -1.250 -5.424 -21.137 1.00 44.32 H new ATOM 0 HD2 HIS A 16 1.416 -3.884 -19.249 1.00 62.30 H new ATOM 0 HE1 HIS A 16 0.654 -0.983 -22.249 1.00 43.04 H new ATOM 0 HE2 HIS A 16 2.308 -1.764 -20.478 1.00 75.23 H new ATOM 291 N ARG A 17 -4.228 -6.083 -20.085 1.00 40.31 N ATOM 292 CA ARG A 17 -5.191 -7.009 -20.669 1.00 1.15 C ATOM 293 C ARG A 17 -6.616 -6.629 -20.278 1.00 12.11 C ATOM 294 O ARG A 17 -7.288 -5.881 -20.990 1.00 32.40 O ATOM 295 CB ARG A 17 -4.892 -8.440 -20.218 1.00 43.11 C ATOM 296 CG ARG A 17 -3.614 -9.011 -20.812 1.00 55.12 C ATOM 297 CD ARG A 17 -3.269 -10.359 -20.199 1.00 50.01 C ATOM 298 NE ARG A 17 -2.426 -11.162 -21.081 1.00 51.42 N ATOM 299 CZ ARG A 17 -1.805 -12.270 -20.695 1.00 62.43 C ATOM 300 NH1 ARG A 17 -1.932 -12.706 -19.449 1.00 64.15 N ATOM 301 NH2 ARG A 17 -1.055 -12.946 -21.557 1.00 21.35 N ATOM 0 H ARG A 17 -4.033 -6.244 -19.097 1.00 40.31 H new ATOM 0 HA ARG A 17 -5.102 -6.951 -21.754 1.00 1.15 H new ATOM 0 HB2 ARG A 17 -4.819 -8.462 -19.131 1.00 43.11 H new ATOM 0 HB3 ARG A 17 -5.729 -9.081 -20.494 1.00 43.11 H new ATOM 0 HG2 ARG A 17 -3.729 -9.119 -21.890 1.00 55.12 H new ATOM 0 HG3 ARG A 17 -2.792 -8.314 -20.648 1.00 55.12 H new ATOM 0 HD2 ARG A 17 -2.757 -10.205 -19.249 1.00 50.01 H new ATOM 0 HD3 ARG A 17 -4.188 -10.904 -19.981 1.00 50.01 H new ATOM 0 HE ARG A 17 -2.308 -10.855 -22.046 1.00 51.42 H new ATOM 0 HH11 ARG A 17 -2.508 -12.190 -18.784 1.00 64.15 H new ATOM 0 HH12 ARG A 17 -1.454 -13.558 -19.155 1.00 64.15 H new ATOM 0 HH21 ARG A 17 -0.956 -12.614 -22.516 1.00 21.35 H new ATOM 0 HH22 ARG A 17 -0.578 -13.797 -21.260 1.00 21.35 H new ATOM 315 N LEU A 18 -7.072 -7.148 -19.143 1.00 65.53 N ATOM 316 CA LEU A 18 -8.417 -6.864 -18.658 1.00 34.45 C ATOM 317 C LEU A 18 -8.375 -6.266 -17.255 1.00 72.11 C ATOM 318 O LEU A 18 -8.668 -6.944 -16.270 1.00 73.43 O ATOM 319 CB LEU A 18 -9.260 -8.141 -18.655 1.00 21.15 C ATOM 320 CG LEU A 18 -8.670 -9.333 -17.900 1.00 3.11 C ATOM 321 CD1 LEU A 18 -9.772 -10.139 -17.230 1.00 65.42 C ATOM 322 CD2 LEU A 18 -7.860 -10.212 -18.841 1.00 63.24 C ATOM 0 H LEU A 18 -6.529 -7.768 -18.542 1.00 65.53 H new ATOM 0 HA LEU A 18 -8.873 -6.137 -19.330 1.00 34.45 H new ATOM 0 HB2 LEU A 18 -10.234 -7.909 -18.223 1.00 21.15 H new ATOM 0 HB3 LEU A 18 -9.433 -8.441 -19.689 1.00 21.15 H new ATOM 0 HG LEU A 18 -8.003 -8.954 -17.125 1.00 3.11 H new ATOM 0 HD11 LEU A 18 -9.333 -10.983 -16.698 1.00 65.42 H new ATOM 0 HD12 LEU A 18 -10.309 -9.505 -16.525 1.00 65.42 H new ATOM 0 HD13 LEU A 18 -10.465 -10.508 -17.987 1.00 65.42 H new ATOM 0 HD21 LEU A 18 -7.448 -11.055 -18.287 1.00 63.24 H new ATOM 0 HD22 LEU A 18 -8.505 -10.582 -19.638 1.00 63.24 H new ATOM 0 HD23 LEU A 18 -7.047 -9.629 -19.273 1.00 63.24 H new ATOM 334 N PHE A 19 -8.011 -4.991 -17.172 1.00 44.12 N ATOM 335 CA PHE A 19 -7.931 -4.300 -15.890 1.00 73.23 C ATOM 336 C PHE A 19 -9.236 -4.445 -15.113 1.00 31.44 C ATOM 337 O PHE A 19 -9.245 -4.407 -13.882 1.00 73.51 O ATOM 338 CB PHE A 19 -7.614 -2.819 -16.104 1.00 0.31 C ATOM 339 CG PHE A 19 -7.135 -2.123 -14.862 1.00 25.20 C ATOM 340 CD1 PHE A 19 -6.157 -2.696 -14.064 1.00 74.54 C ATOM 341 CD2 PHE A 19 -7.661 -0.896 -14.492 1.00 35.31 C ATOM 342 CE1 PHE A 19 -5.714 -2.059 -12.921 1.00 44.00 C ATOM 343 CE2 PHE A 19 -7.221 -0.254 -13.350 1.00 54.01 C ATOM 344 CZ PHE A 19 -6.247 -0.837 -12.563 1.00 12.50 C ATOM 0 H PHE A 19 -7.767 -4.415 -17.977 1.00 44.12 H new ATOM 0 HA PHE A 19 -7.129 -4.756 -15.309 1.00 73.23 H new ATOM 0 HB2 PHE A 19 -6.853 -2.727 -16.879 1.00 0.31 H new ATOM 0 HB3 PHE A 19 -8.507 -2.314 -16.472 1.00 0.31 H new ATOM 0 HD1 PHE A 19 -5.736 -3.652 -14.339 1.00 74.54 H new ATOM 0 HD2 PHE A 19 -8.424 -0.436 -15.103 1.00 35.31 H new ATOM 0 HE1 PHE A 19 -4.951 -2.517 -12.308 1.00 44.00 H new ATOM 0 HE2 PHE A 19 -7.638 0.703 -13.073 1.00 54.01 H new ATOM 0 HZ PHE A 19 -5.903 -0.338 -11.669 1.00 12.50 H new