USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 36:sc= -2.55! USER MOD Single : A 5 THR OG1 : rot -150:sc= 0 USER MOD Single : A 6 THR OG1 : rot 81:sc= 0.474 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.62 K(o=-0.62,f=-2.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -35:sc= -0.0391 USER MOD Single : A 16 HIS : no HD1:sc= -0.145 X(o=-0.15,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.480 -0.750 0.272 1.00 72.22 N ATOM 2 CA LYS A 1 2.473 -0.032 -0.997 1.00 62.43 C ATOM 3 C LYS A 1 1.730 -0.826 -2.067 1.00 43.14 C ATOM 4 O LYS A 1 2.347 -1.452 -2.930 1.00 30.13 O ATOM 5 CB LYS A 1 3.906 0.246 -1.457 1.00 2.23 C ATOM 6 CG LYS A 1 4.562 1.409 -0.732 1.00 51.25 C ATOM 7 CD LYS A 1 5.575 2.116 -1.616 1.00 44.44 C ATOM 8 CE LYS A 1 6.587 2.896 -0.791 1.00 11.54 C ATOM 9 NZ LYS A 1 6.984 4.168 -1.456 1.00 53.11 N ATOM 0 H1 LYS A 1 2.991 -0.191 0.985 1.00 72.22 H new ATOM 0 H2 LYS A 1 1.502 -0.904 0.589 1.00 72.22 H new ATOM 0 H3 LYS A 1 2.953 -1.668 0.149 1.00 72.22 H new ATOM 0 HA LYS A 1 1.955 0.915 -0.847 1.00 62.43 H new ATOM 0 HB2 LYS A 1 4.507 -0.651 -1.307 1.00 2.23 H new ATOM 0 HB3 LYS A 1 3.902 0.452 -2.527 1.00 2.23 H new ATOM 0 HG2 LYS A 1 3.798 2.118 -0.413 1.00 51.25 H new ATOM 0 HG3 LYS A 1 5.055 1.046 0.170 1.00 51.25 H new ATOM 0 HD2 LYS A 1 6.095 1.383 -2.233 1.00 44.44 H new ATOM 0 HD3 LYS A 1 5.057 2.794 -2.294 1.00 44.44 H new ATOM 0 HE2 LYS A 1 6.164 3.116 0.189 1.00 11.54 H new ATOM 0 HE3 LYS A 1 7.472 2.281 -0.626 1.00 11.54 H new ATOM 0 HZ1 LYS A 1 7.675 4.670 -0.862 1.00 53.11 H new ATOM 0 HZ2 LYS A 1 7.411 3.958 -2.381 1.00 53.11 H new ATOM 0 HZ3 LYS A 1 6.144 4.766 -1.591 1.00 53.11 H new ATOM 23 N TYR A 2 0.404 -0.794 -2.007 1.00 32.14 N ATOM 24 CA TYR A 2 -0.423 -1.511 -2.970 1.00 61.31 C ATOM 25 C TYR A 2 -1.336 -0.551 -3.726 1.00 41.11 C ATOM 26 O TYR A 2 -2.498 -0.859 -3.987 1.00 14.34 O ATOM 27 CB TYR A 2 -1.260 -2.577 -2.261 1.00 73.35 C ATOM 28 CG TYR A 2 -1.481 -3.823 -3.089 1.00 63.32 C ATOM 29 CD1 TYR A 2 -1.722 -3.740 -4.455 1.00 42.32 C ATOM 30 CD2 TYR A 2 -1.449 -5.084 -2.506 1.00 1.33 C ATOM 31 CE1 TYR A 2 -1.924 -4.875 -5.216 1.00 35.25 C ATOM 32 CE2 TYR A 2 -1.649 -6.225 -3.258 1.00 41.44 C ATOM 33 CZ TYR A 2 -1.887 -6.115 -4.613 1.00 24.23 C ATOM 34 OH TYR A 2 -2.088 -7.249 -5.366 1.00 22.33 O ATOM 0 H TYR A 2 -0.122 -0.279 -1.301 1.00 32.14 H new ATOM 0 HA TYR A 2 0.238 -1.996 -3.688 1.00 61.31 H new ATOM 0 HB2 TYR A 2 -0.767 -2.853 -1.329 1.00 73.35 H new ATOM 0 HB3 TYR A 2 -2.228 -2.151 -1.996 1.00 73.35 H new ATOM 0 HD1 TYR A 2 -1.752 -2.771 -4.930 1.00 42.32 H new ATOM 0 HD2 TYR A 2 -1.264 -5.173 -1.446 1.00 1.33 H new ATOM 0 HE1 TYR A 2 -2.110 -4.792 -6.277 1.00 35.25 H new ATOM 0 HE2 TYR A 2 -1.619 -7.197 -2.789 1.00 41.44 H new ATOM 0 HH TYR A 2 -1.689 -7.128 -6.253 1.00 22.33 H new ATOM 44 N GLU A 3 -0.799 0.614 -4.076 1.00 30.03 N ATOM 45 CA GLU A 3 -1.565 1.620 -4.802 1.00 11.12 C ATOM 46 C GLU A 3 -0.905 1.947 -6.138 1.00 60.43 C ATOM 47 O GLU A 3 -1.563 1.968 -7.179 1.00 14.13 O ATOM 48 CB GLU A 3 -1.701 2.893 -3.963 1.00 72.24 C ATOM 49 CG GLU A 3 -0.386 3.381 -3.380 1.00 21.21 C ATOM 50 CD GLU A 3 -0.571 4.519 -2.395 1.00 51.02 C ATOM 51 OE1 GLU A 3 -1.701 5.042 -2.300 1.00 51.52 O ATOM 52 OE2 GLU A 3 0.413 4.886 -1.720 1.00 40.42 O ATOM 0 H GLU A 3 0.163 0.884 -3.869 1.00 30.03 H new ATOM 0 HA GLU A 3 -2.557 1.213 -4.996 1.00 11.12 H new ATOM 0 HB2 GLU A 3 -2.129 3.682 -4.582 1.00 72.24 H new ATOM 0 HB3 GLU A 3 -2.403 2.709 -3.150 1.00 72.24 H new ATOM 0 HG2 GLU A 3 0.116 2.552 -2.881 1.00 21.21 H new ATOM 0 HG3 GLU A 3 0.267 3.708 -4.189 1.00 21.21 H new ATOM 59 N ILE A 4 0.399 2.201 -6.101 1.00 73.52 N ATOM 60 CA ILE A 4 1.148 2.525 -7.309 1.00 11.45 C ATOM 61 C ILE A 4 2.331 1.581 -7.492 1.00 4.42 C ATOM 62 O ILE A 4 2.955 1.548 -8.553 1.00 64.10 O ATOM 63 CB ILE A 4 1.663 3.976 -7.278 1.00 41.41 C ATOM 64 CG1 ILE A 4 2.089 4.419 -8.679 1.00 51.05 C ATOM 65 CG2 ILE A 4 2.822 4.107 -6.301 1.00 33.23 C ATOM 66 CD1 ILE A 4 2.612 5.837 -8.732 1.00 44.22 C ATOM 0 H ILE A 4 0.958 2.189 -5.248 1.00 73.52 H new ATOM 0 HA ILE A 4 0.461 2.409 -8.148 1.00 11.45 H new ATOM 0 HB ILE A 4 0.855 4.625 -6.941 1.00 41.41 H new ATOM 0 HG12 ILE A 4 2.860 3.742 -9.046 1.00 51.05 H new ATOM 0 HG13 ILE A 4 1.238 4.329 -9.354 1.00 51.05 H new ATOM 0 HG21 ILE A 4 3.175 5.138 -6.291 1.00 33.23 H new ATOM 0 HG22 ILE A 4 2.489 3.828 -5.302 1.00 33.23 H new ATOM 0 HG23 ILE A 4 3.634 3.449 -6.610 1.00 33.23 H new ATOM 0 HD11 ILE A 4 2.895 6.082 -9.756 1.00 44.22 H new ATOM 0 HD12 ILE A 4 1.836 6.524 -8.396 1.00 44.22 H new ATOM 0 HD13 ILE A 4 3.483 5.928 -8.083 1.00 44.22 H new ATOM 78 N THR A 5 2.635 0.813 -6.450 1.00 62.34 N ATOM 79 CA THR A 5 3.743 -0.133 -6.496 1.00 2.01 C ATOM 80 C THR A 5 3.261 -1.527 -6.880 1.00 34.13 C ATOM 81 O THR A 5 3.476 -1.983 -8.003 1.00 53.14 O ATOM 82 CB THR A 5 4.472 -0.209 -5.141 1.00 65.43 C ATOM 83 OG1 THR A 5 5.209 0.997 -4.913 1.00 1.13 O ATOM 84 CG2 THR A 5 5.417 -1.401 -5.102 1.00 31.43 C ATOM 0 H THR A 5 2.129 0.828 -5.564 1.00 62.34 H new ATOM 0 HA THR A 5 4.437 0.229 -7.254 1.00 2.01 H new ATOM 0 HB THR A 5 3.724 -0.331 -4.357 1.00 65.43 H new ATOM 0 HG1 THR A 5 5.997 0.800 -4.365 1.00 1.13 H new ATOM 0 HG21 THR A 5 5.921 -1.435 -4.136 1.00 31.43 H new ATOM 0 HG22 THR A 5 4.849 -2.320 -5.247 1.00 31.43 H new ATOM 0 HG23 THR A 5 6.159 -1.303 -5.895 1.00 31.43 H new ATOM 92 N THR A 6 2.606 -2.202 -5.940 1.00 11.45 N ATOM 93 CA THR A 6 2.093 -3.544 -6.179 1.00 60.53 C ATOM 94 C THR A 6 0.900 -3.516 -7.128 1.00 64.24 C ATOM 95 O THR A 6 0.598 -4.510 -7.790 1.00 1.12 O ATOM 96 CB THR A 6 1.672 -4.228 -4.865 1.00 24.23 C ATOM 97 OG1 THR A 6 2.762 -4.217 -3.936 1.00 2.30 O ATOM 98 CG2 THR A 6 1.230 -5.662 -5.118 1.00 1.44 C ATOM 0 H THR A 6 2.419 -1.840 -5.005 1.00 11.45 H new ATOM 0 HA THR A 6 2.903 -4.115 -6.634 1.00 60.53 H new ATOM 0 HB THR A 6 0.832 -3.674 -4.446 1.00 24.23 H new ATOM 0 HG1 THR A 6 2.807 -3.343 -3.494 1.00 2.30 H new ATOM 0 HG21 THR A 6 0.937 -6.124 -4.175 1.00 1.44 H new ATOM 0 HG22 THR A 6 0.382 -5.666 -5.803 1.00 1.44 H new ATOM 0 HG23 THR A 6 2.054 -6.224 -5.558 1.00 1.44 H new ATOM 106 N ILE A 7 0.227 -2.373 -7.191 1.00 1.51 N ATOM 107 CA ILE A 7 -0.932 -2.215 -8.061 1.00 64.52 C ATOM 108 C ILE A 7 -0.536 -2.331 -9.529 1.00 51.34 C ATOM 109 O ILE A 7 -1.339 -2.737 -10.370 1.00 13.31 O ATOM 110 CB ILE A 7 -1.627 -0.860 -7.833 1.00 72.44 C ATOM 111 CG1 ILE A 7 -2.939 -1.058 -7.070 1.00 43.54 C ATOM 112 CG2 ILE A 7 -1.881 -0.165 -9.163 1.00 22.23 C ATOM 113 CD1 ILE A 7 -3.971 -1.853 -7.839 1.00 12.54 C ATOM 0 H ILE A 7 0.464 -1.542 -6.650 1.00 1.51 H new ATOM 0 HA ILE A 7 -1.627 -3.016 -7.810 1.00 64.52 H new ATOM 0 HB ILE A 7 -0.972 -0.228 -7.234 1.00 72.44 H new ATOM 0 HG12 ILE A 7 -2.729 -1.565 -6.128 1.00 43.54 H new ATOM 0 HG13 ILE A 7 -3.356 -0.082 -6.821 1.00 43.54 H new ATOM 0 HG21 ILE A 7 -2.373 0.791 -8.986 1.00 22.23 H new ATOM 0 HG22 ILE A 7 -0.932 0.004 -9.672 1.00 22.23 H new ATOM 0 HG23 ILE A 7 -2.520 -0.792 -9.785 1.00 22.23 H new ATOM 0 HD11 ILE A 7 -4.875 -1.954 -7.238 1.00 12.54 H new ATOM 0 HD12 ILE A 7 -4.210 -1.336 -8.769 1.00 12.54 H new ATOM 0 HD13 ILE A 7 -3.573 -2.842 -8.065 1.00 12.54 H new ATOM 125 N HIS A 8 0.708 -1.972 -9.831 1.00 72.44 N ATOM 126 CA HIS A 8 1.212 -2.038 -11.199 1.00 13.14 C ATOM 127 C HIS A 8 2.319 -3.080 -11.320 1.00 64.01 C ATOM 128 O HIS A 8 2.906 -3.255 -12.387 1.00 50.42 O ATOM 129 CB HIS A 8 1.732 -0.669 -11.639 1.00 25.42 C ATOM 130 CG HIS A 8 0.936 -0.053 -12.747 1.00 74.53 C ATOM 131 ND1 HIS A 8 1.271 -0.185 -14.078 1.00 43.23 N ATOM 132 CD2 HIS A 8 -0.189 0.700 -12.717 1.00 24.31 C ATOM 133 CE1 HIS A 8 0.389 0.462 -14.818 1.00 50.55 C ATOM 134 NE2 HIS A 8 -0.508 1.008 -14.016 1.00 62.45 N ATOM 0 H HIS A 8 1.385 -1.633 -9.148 1.00 72.44 H new ATOM 0 HA HIS A 8 0.389 -2.332 -11.850 1.00 13.14 H new ATOM 0 HB2 HIS A 8 1.728 0.005 -10.782 1.00 25.42 H new ATOM 0 HB3 HIS A 8 2.769 -0.770 -11.960 1.00 25.42 H new ATOM 0 HD2 HIS A 8 -0.734 1.002 -11.835 1.00 24.31 H new ATOM 0 HE1 HIS A 8 0.399 0.533 -15.896 1.00 50.55 H new ATOM 0 HE2 HIS A 8 -1.307 1.567 -14.314 1.00 62.45 H new ATOM 142 N ASN A 9 2.600 -3.769 -10.219 1.00 24.02 N ATOM 143 CA ASN A 9 3.639 -4.793 -10.202 1.00 12.01 C ATOM 144 C ASN A 9 3.026 -6.187 -10.114 1.00 23.54 C ATOM 145 O ASN A 9 3.532 -7.139 -10.711 1.00 53.42 O ATOM 146 CB ASN A 9 4.589 -4.566 -9.025 1.00 2.34 C ATOM 147 CG ASN A 9 5.176 -5.861 -8.497 1.00 12.32 C ATOM 148 OD1 ASN A 9 5.639 -6.704 -9.265 1.00 52.10 O ATOM 149 ND2 ASN A 9 5.158 -6.024 -7.179 1.00 63.21 N ATOM 0 H ASN A 9 2.123 -3.637 -9.327 1.00 24.02 H new ATOM 0 HA ASN A 9 4.202 -4.720 -11.133 1.00 12.01 H new ATOM 0 HB2 ASN A 9 5.397 -3.904 -9.337 1.00 2.34 H new ATOM 0 HB3 ASN A 9 4.054 -4.059 -8.222 1.00 2.34 H new ATOM 0 HD21 ASN A 9 5.538 -6.875 -6.765 1.00 63.21 H new ATOM 0 HD22 ASN A 9 4.764 -5.298 -6.581 1.00 63.21 H new ATOM 156 N LEU A 10 1.935 -6.302 -9.365 1.00 53.22 N ATOM 157 CA LEU A 10 1.252 -7.580 -9.199 1.00 14.04 C ATOM 158 C LEU A 10 -0.060 -7.602 -9.976 1.00 55.51 C ATOM 159 O LEU A 10 -0.764 -8.612 -9.999 1.00 51.42 O ATOM 160 CB LEU A 10 0.984 -7.848 -7.717 1.00 30.33 C ATOM 161 CG LEU A 10 0.087 -9.046 -7.403 1.00 12.03 C ATOM 162 CD1 LEU A 10 0.605 -10.297 -8.094 1.00 65.32 C ATOM 163 CD2 LEU A 10 -0.005 -9.264 -5.900 1.00 21.25 C ATOM 0 H LEU A 10 1.504 -5.526 -8.863 1.00 53.22 H new ATOM 0 HA LEU A 10 1.899 -8.363 -9.593 1.00 14.04 H new ATOM 0 HB2 LEU A 10 1.941 -7.995 -7.216 1.00 30.33 H new ATOM 0 HB3 LEU A 10 0.531 -6.957 -7.283 1.00 30.33 H new ATOM 0 HG LEU A 10 -0.913 -8.835 -7.781 1.00 12.03 H new ATOM 0 HD11 LEU A 10 -0.046 -11.139 -7.859 1.00 65.32 H new ATOM 0 HD12 LEU A 10 0.618 -10.138 -9.172 1.00 65.32 H new ATOM 0 HD13 LEU A 10 1.616 -10.512 -7.747 1.00 65.32 H new ATOM 0 HD21 LEU A 10 -0.647 -10.121 -5.695 1.00 21.25 H new ATOM 0 HD22 LEU A 10 0.990 -9.453 -5.498 1.00 21.25 H new ATOM 0 HD23 LEU A 10 -0.424 -8.375 -5.428 1.00 21.25 H new ATOM 175 N PHE A 11 -0.383 -6.481 -10.614 1.00 21.13 N ATOM 176 CA PHE A 11 -1.610 -6.371 -11.394 1.00 31.41 C ATOM 177 C PHE A 11 -1.301 -6.038 -12.850 1.00 44.24 C ATOM 178 O PHE A 11 -2.196 -6.004 -13.694 1.00 53.23 O ATOM 179 CB PHE A 11 -2.525 -5.300 -10.797 1.00 31.32 C ATOM 180 CG PHE A 11 -3.926 -5.780 -10.546 1.00 70.52 C ATOM 181 CD1 PHE A 11 -4.237 -6.478 -9.390 1.00 70.13 C ATOM 182 CD2 PHE A 11 -4.932 -5.535 -11.467 1.00 42.30 C ATOM 183 CE1 PHE A 11 -5.525 -6.921 -9.156 1.00 73.13 C ATOM 184 CE2 PHE A 11 -6.222 -5.975 -11.238 1.00 41.23 C ATOM 185 CZ PHE A 11 -6.519 -6.670 -10.082 1.00 43.13 C ATOM 0 H PHE A 11 0.188 -5.636 -10.606 1.00 21.13 H new ATOM 0 HA PHE A 11 -2.120 -7.334 -11.360 1.00 31.41 H new ATOM 0 HB2 PHE A 11 -2.096 -4.949 -9.858 1.00 31.32 H new ATOM 0 HB3 PHE A 11 -2.558 -4.445 -11.472 1.00 31.32 H new ATOM 0 HD1 PHE A 11 -3.464 -6.678 -8.663 1.00 70.13 H new ATOM 0 HD2 PHE A 11 -4.705 -4.994 -12.374 1.00 42.30 H new ATOM 0 HE1 PHE A 11 -5.754 -7.463 -8.250 1.00 73.13 H new ATOM 0 HE2 PHE A 11 -6.997 -5.775 -11.963 1.00 41.23 H new ATOM 0 HZ PHE A 11 -7.526 -7.016 -9.902 1.00 43.13 H new ATOM 195 N ARG A 12 -0.026 -5.792 -13.137 1.00 14.31 N ATOM 196 CA ARG A 12 0.402 -5.459 -14.490 1.00 51.21 C ATOM 197 C ARG A 12 -0.167 -6.451 -15.500 1.00 23.40 C ATOM 198 O ARG A 12 -0.513 -6.083 -16.622 1.00 43.45 O ATOM 199 CB ARG A 12 1.929 -5.446 -14.576 1.00 2.01 C ATOM 200 CG ARG A 12 2.590 -6.606 -13.849 1.00 12.33 C ATOM 201 CD ARG A 12 3.837 -7.082 -14.577 1.00 0.12 C ATOM 202 NE ARG A 12 4.835 -6.023 -14.703 1.00 21.24 N ATOM 203 CZ ARG A 12 5.661 -5.672 -13.724 1.00 25.14 C ATOM 204 NH1 ARG A 12 5.609 -6.293 -12.553 1.00 44.41 N ATOM 205 NH2 ARG A 12 6.543 -4.699 -13.915 1.00 13.32 N ATOM 0 H ARG A 12 0.728 -5.817 -12.450 1.00 14.31 H new ATOM 0 HA ARG A 12 0.023 -4.465 -14.730 1.00 51.21 H new ATOM 0 HB2 ARG A 12 2.226 -5.469 -15.625 1.00 2.01 H new ATOM 0 HB3 ARG A 12 2.300 -4.509 -14.160 1.00 2.01 H new ATOM 0 HG2 ARG A 12 2.853 -6.300 -12.837 1.00 12.33 H new ATOM 0 HG3 ARG A 12 1.883 -7.431 -13.759 1.00 12.33 H new ATOM 0 HD2 ARG A 12 4.270 -7.926 -14.040 1.00 0.12 H new ATOM 0 HD3 ARG A 12 3.563 -7.442 -15.569 1.00 0.12 H new ATOM 0 HE ARG A 12 4.901 -5.526 -15.591 1.00 21.24 H new ATOM 0 HH11 ARG A 12 4.933 -7.042 -12.403 1.00 44.41 H new ATOM 0 HH12 ARG A 12 6.245 -6.021 -11.803 1.00 44.41 H new ATOM 0 HH21 ARG A 12 6.587 -4.220 -14.814 1.00 13.32 H new ATOM 0 HH22 ARG A 12 7.177 -4.430 -13.162 1.00 13.32 H new ATOM 219 N LYS A 13 -0.260 -7.713 -15.094 1.00 22.05 N ATOM 220 CA LYS A 13 -0.787 -8.760 -15.961 1.00 3.11 C ATOM 221 C LYS A 13 -2.250 -8.499 -16.301 1.00 75.04 C ATOM 222 O LYS A 13 -2.675 -8.681 -17.443 1.00 61.23 O ATOM 223 CB LYS A 13 -0.644 -10.127 -15.289 1.00 33.42 C ATOM 224 CG LYS A 13 -1.125 -11.282 -16.151 1.00 5.10 C ATOM 225 CD LYS A 13 -1.095 -12.597 -15.390 1.00 3.54 C ATOM 226 CE LYS A 13 0.183 -13.373 -15.668 1.00 22.00 C ATOM 227 NZ LYS A 13 0.565 -14.242 -14.521 1.00 21.32 N ATOM 0 H LYS A 13 0.023 -8.036 -14.169 1.00 22.05 H new ATOM 0 HA LYS A 13 -0.211 -8.755 -16.886 1.00 3.11 H new ATOM 0 HB2 LYS A 13 0.403 -10.288 -15.032 1.00 33.42 H new ATOM 0 HB3 LYS A 13 -1.205 -10.124 -14.355 1.00 33.42 H new ATOM 0 HG2 LYS A 13 -2.140 -11.083 -16.494 1.00 5.10 H new ATOM 0 HG3 LYS A 13 -0.498 -11.360 -17.039 1.00 5.10 H new ATOM 0 HD2 LYS A 13 -1.178 -12.402 -14.321 1.00 3.54 H new ATOM 0 HD3 LYS A 13 -1.957 -13.201 -15.672 1.00 3.54 H new ATOM 0 HE2 LYS A 13 0.049 -13.986 -16.559 1.00 22.00 H new ATOM 0 HE3 LYS A 13 0.993 -12.675 -15.880 1.00 22.00 H new ATOM 0 HZ1 LYS A 13 1.441 -14.754 -14.750 1.00 21.32 H new ATOM 0 HZ2 LYS A 13 0.718 -13.655 -13.676 1.00 21.32 H new ATOM 0 HZ3 LYS A 13 -0.197 -14.925 -14.334 1.00 21.32 H new ATOM 241 N LEU A 14 -3.017 -8.070 -15.305 1.00 34.50 N ATOM 242 CA LEU A 14 -4.434 -7.783 -15.499 1.00 53.44 C ATOM 243 C LEU A 14 -4.627 -6.434 -16.186 1.00 62.43 C ATOM 244 O LEU A 14 -5.380 -6.320 -17.154 1.00 11.42 O ATOM 245 CB LEU A 14 -5.166 -7.792 -14.156 1.00 61.50 C ATOM 246 CG LEU A 14 -5.347 -9.162 -13.500 1.00 45.11 C ATOM 247 CD1 LEU A 14 -6.109 -9.030 -12.191 1.00 20.31 C ATOM 248 CD2 LEU A 14 -6.065 -10.115 -14.444 1.00 42.13 C ATOM 0 H LEU A 14 -2.681 -7.913 -14.355 1.00 34.50 H new ATOM 0 HA LEU A 14 -4.852 -8.560 -16.139 1.00 53.44 H new ATOM 0 HB2 LEU A 14 -4.622 -7.149 -13.464 1.00 61.50 H new ATOM 0 HB3 LEU A 14 -6.151 -7.346 -14.298 1.00 61.50 H new ATOM 0 HG LEU A 14 -4.361 -9.573 -13.283 1.00 45.11 H new ATOM 0 HD11 LEU A 14 -6.228 -10.014 -11.739 1.00 20.31 H new ATOM 0 HD12 LEU A 14 -5.555 -8.383 -11.511 1.00 20.31 H new ATOM 0 HD13 LEU A 14 -7.091 -8.598 -12.384 1.00 20.31 H new ATOM 0 HD21 LEU A 14 -6.185 -11.085 -13.960 1.00 42.13 H new ATOM 0 HD22 LEU A 14 -7.046 -9.710 -14.693 1.00 42.13 H new ATOM 0 HD23 LEU A 14 -5.479 -10.234 -15.356 1.00 42.13 H new ATOM 260 N THR A 15 -3.939 -5.415 -15.681 1.00 50.11 N ATOM 261 CA THR A 15 -4.033 -4.075 -16.246 1.00 51.21 C ATOM 262 C THR A 15 -3.812 -4.097 -17.754 1.00 62.12 C ATOM 263 O THR A 15 -4.449 -3.349 -18.496 1.00 72.24 O ATOM 264 CB THR A 15 -3.009 -3.121 -15.603 1.00 13.35 C ATOM 265 OG1 THR A 15 -1.685 -3.465 -16.026 1.00 54.20 O ATOM 266 CG2 THR A 15 -3.093 -3.181 -14.085 1.00 13.42 C ATOM 0 H THR A 15 -3.310 -5.492 -14.881 1.00 50.11 H new ATOM 0 HA THR A 15 -5.039 -3.713 -16.034 1.00 51.21 H new ATOM 0 HB THR A 15 -3.240 -2.106 -15.925 1.00 13.35 H new ATOM 0 HG1 THR A 15 -1.614 -4.438 -16.121 1.00 54.20 H new ATOM 0 HG21 THR A 15 -2.361 -2.499 -13.653 1.00 13.42 H new ATOM 0 HG22 THR A 15 -4.093 -2.890 -13.764 1.00 13.42 H new ATOM 0 HG23 THR A 15 -2.885 -4.197 -13.749 1.00 13.42 H new ATOM 274 N HIS A 16 -2.905 -4.960 -18.202 1.00 12.10 N ATOM 275 CA HIS A 16 -2.601 -5.080 -19.623 1.00 60.34 C ATOM 276 C HIS A 16 -3.561 -6.052 -20.304 1.00 43.40 C ATOM 277 O HIS A 16 -3.817 -5.948 -21.504 1.00 10.33 O ATOM 278 CB HIS A 16 -1.159 -5.548 -19.820 1.00 63.30 C ATOM 279 CG HIS A 16 -0.539 -5.060 -21.093 1.00 61.31 C ATOM 280 ND1 HIS A 16 0.772 -5.313 -21.437 1.00 62.32 N ATOM 281 CD2 HIS A 16 -1.059 -4.332 -22.109 1.00 1.25 C ATOM 282 CE1 HIS A 16 1.032 -4.760 -22.608 1.00 64.02 C ATOM 283 NE2 HIS A 16 -0.062 -4.159 -23.037 1.00 55.44 N ATOM 0 H HIS A 16 -2.368 -5.586 -17.601 1.00 12.10 H new ATOM 0 HA HIS A 16 -2.722 -4.097 -20.079 1.00 60.34 H new ATOM 0 HB2 HIS A 16 -0.557 -5.207 -18.978 1.00 63.30 H new ATOM 0 HB3 HIS A 16 -1.135 -6.638 -19.808 1.00 63.30 H new ATOM 0 HD2 HIS A 16 -2.070 -3.957 -22.177 1.00 1.25 H new ATOM 0 HE1 HIS A 16 1.979 -4.794 -23.126 1.00 64.02 H new ATOM 0 HE2 HIS A 16 -0.152 -3.649 -23.916 1.00 55.44 H new ATOM 291 N ARG A 17 -4.087 -6.995 -19.530 1.00 74.25 N ATOM 292 CA ARG A 17 -5.017 -7.986 -20.059 1.00 60.03 C ATOM 293 C ARG A 17 -6.455 -7.632 -19.694 1.00 14.34 C ATOM 294 O ARG A 17 -7.142 -6.931 -20.438 1.00 51.23 O ATOM 295 CB ARG A 17 -4.671 -9.377 -19.525 1.00 35.11 C ATOM 296 CG ARG A 17 -3.372 -9.938 -20.080 1.00 55.34 C ATOM 297 CD ARG A 17 -2.993 -11.244 -19.400 1.00 53.21 C ATOM 298 NE ARG A 17 -3.034 -12.374 -20.324 1.00 63.10 N ATOM 299 CZ ARG A 17 -2.079 -12.634 -21.210 1.00 4.50 C ATOM 300 NH1 ARG A 17 -1.014 -11.848 -21.291 1.00 42.42 N ATOM 301 NH2 ARG A 17 -2.187 -13.681 -22.017 1.00 31.43 N ATOM 0 H ARG A 17 -3.885 -7.094 -18.535 1.00 74.25 H new ATOM 0 HA ARG A 17 -4.927 -7.989 -21.145 1.00 60.03 H new ATOM 0 HB2 ARG A 17 -4.602 -9.333 -18.438 1.00 35.11 H new ATOM 0 HB3 ARG A 17 -5.484 -10.062 -19.765 1.00 35.11 H new ATOM 0 HG2 ARG A 17 -3.474 -10.102 -21.153 1.00 55.34 H new ATOM 0 HG3 ARG A 17 -2.572 -9.210 -19.943 1.00 55.34 H new ATOM 0 HD2 ARG A 17 -1.991 -11.156 -18.979 1.00 53.21 H new ATOM 0 HD3 ARG A 17 -3.673 -11.431 -18.569 1.00 53.21 H new ATOM 0 HE ARG A 17 -3.840 -12.998 -20.287 1.00 63.10 H new ATOM 0 HH11 ARG A 17 -0.927 -11.042 -20.672 1.00 42.42 H new ATOM 0 HH12 ARG A 17 -0.282 -12.050 -21.972 1.00 42.42 H new ATOM 0 HH21 ARG A 17 -3.004 -14.288 -21.958 1.00 31.43 H new ATOM 0 HH22 ARG A 17 -1.453 -13.879 -22.697 1.00 31.43 H new ATOM 315 N LEU A 18 -6.905 -8.121 -18.543 1.00 53.34 N ATOM 316 CA LEU A 18 -8.263 -7.856 -18.078 1.00 64.33 C ATOM 317 C LEU A 18 -8.248 -7.199 -16.702 1.00 33.42 C ATOM 318 O LEU A 18 -8.524 -7.846 -15.691 1.00 0.11 O ATOM 319 CB LEU A 18 -9.068 -9.156 -18.027 1.00 65.14 C ATOM 320 CG LEU A 18 -8.452 -10.295 -17.214 1.00 61.43 C ATOM 321 CD1 LEU A 18 -9.479 -10.887 -16.262 1.00 73.40 C ATOM 322 CD2 LEU A 18 -7.896 -11.370 -18.138 1.00 14.04 C ATOM 0 H LEU A 18 -6.350 -8.703 -17.915 1.00 53.34 H new ATOM 0 HA LEU A 18 -8.735 -7.171 -18.782 1.00 64.33 H new ATOM 0 HB2 LEU A 18 -10.053 -8.934 -17.616 1.00 65.14 H new ATOM 0 HB3 LEU A 18 -9.220 -9.506 -19.048 1.00 65.14 H new ATOM 0 HG LEU A 18 -7.630 -9.891 -16.623 1.00 61.43 H new ATOM 0 HD11 LEU A 18 -9.023 -11.696 -15.692 1.00 73.40 H new ATOM 0 HD12 LEU A 18 -9.829 -10.114 -15.578 1.00 73.40 H new ATOM 0 HD13 LEU A 18 -10.322 -11.276 -16.833 1.00 73.40 H new ATOM 0 HD21 LEU A 18 -7.461 -12.173 -17.542 1.00 14.04 H new ATOM 0 HD22 LEU A 18 -8.700 -11.771 -18.755 1.00 14.04 H new ATOM 0 HD23 LEU A 18 -7.128 -10.937 -18.779 1.00 14.04 H new ATOM 334 N PHE A 19 -7.927 -5.910 -16.670 1.00 71.34 N ATOM 335 CA PHE A 19 -7.878 -5.165 -15.418 1.00 52.10 C ATOM 336 C PHE A 19 -9.147 -5.391 -14.601 1.00 1.42 C ATOM 337 O PHE A 19 -9.114 -6.024 -13.546 1.00 20.22 O ATOM 338 CB PHE A 19 -7.696 -3.671 -15.696 1.00 22.33 C ATOM 339 CG PHE A 19 -7.258 -2.887 -14.492 1.00 1.10 C ATOM 340 CD1 PHE A 19 -6.243 -3.357 -13.674 1.00 34.03 C ATOM 341 CD2 PHE A 19 -7.861 -1.680 -14.178 1.00 51.54 C ATOM 342 CE1 PHE A 19 -5.838 -2.638 -12.565 1.00 43.55 C ATOM 343 CE2 PHE A 19 -7.459 -0.956 -13.072 1.00 13.51 C ATOM 344 CZ PHE A 19 -6.447 -1.436 -12.264 1.00 13.43 C ATOM 0 H PHE A 19 -7.697 -5.360 -17.497 1.00 71.34 H new ATOM 0 HA PHE A 19 -7.027 -5.527 -14.842 1.00 52.10 H new ATOM 0 HB2 PHE A 19 -6.960 -3.544 -16.490 1.00 22.33 H new ATOM 0 HB3 PHE A 19 -8.636 -3.261 -16.065 1.00 22.33 H new ATOM 0 HD1 PHE A 19 -5.763 -4.296 -13.906 1.00 34.03 H new ATOM 0 HD2 PHE A 19 -8.654 -1.301 -14.805 1.00 51.54 H new ATOM 0 HE1 PHE A 19 -5.046 -3.016 -11.935 1.00 43.55 H new ATOM 0 HE2 PHE A 19 -7.936 -0.015 -12.839 1.00 13.51 H new ATOM 0 HZ PHE A 19 -6.133 -0.872 -11.398 1.00 13.43 H new ATOM 354 N ARG A 20 -10.263 -4.867 -15.096 1.00 55.01 N ATOM 355 CA ARG A 20 -11.543 -5.009 -14.412 1.00 30.21 C ATOM 356 C ARG A 20 -12.249 -6.292 -14.840 1.00 70.25 C ATOM 357 O ARG A 20 -12.300 -7.265 -14.088 1.00 35.21 O ATOM 358 CB ARG A 20 -12.437 -3.802 -14.701 1.00 1.34 C ATOM 359 CG ARG A 20 -13.858 -3.959 -14.185 1.00 0.20 C ATOM 360 CD ARG A 20 -14.867 -3.957 -15.323 1.00 22.42 C ATOM 361 NE ARG A 20 -15.943 -4.920 -15.102 1.00 2.24 N ATOM 362 CZ ARG A 20 -16.916 -4.743 -14.215 1.00 22.34 C ATOM 363 NH1 ARG A 20 -16.948 -3.647 -13.470 1.00 41.43 N ATOM 364 NH2 ARG A 20 -17.860 -5.665 -14.071 1.00 43.23 N ATOM 0 H ARG A 20 -10.307 -4.340 -15.968 1.00 55.01 H new ATOM 0 HA ARG A 20 -11.350 -5.061 -13.341 1.00 30.21 H new ATOM 0 HB2 ARG A 20 -11.992 -2.915 -14.251 1.00 1.34 H new ATOM 0 HB3 ARG A 20 -12.467 -3.632 -15.777 1.00 1.34 H new ATOM 0 HG2 ARG A 20 -13.942 -4.890 -13.624 1.00 0.20 H new ATOM 0 HG3 ARG A 20 -14.087 -3.148 -13.493 1.00 0.20 H new ATOM 0 HD2 ARG A 20 -15.291 -2.958 -15.430 1.00 22.42 H new ATOM 0 HD3 ARG A 20 -14.359 -4.190 -16.259 1.00 22.42 H new ATOM 0 HE ARG A 20 -15.947 -5.775 -15.659 1.00 2.24 H new ATOM 0 HH11 ARG A 20 -16.224 -2.936 -13.577 1.00 41.43 H new ATOM 0 HH12 ARG A 20 -17.697 -3.514 -12.790 1.00 41.43 H new ATOM 0 HH21 ARG A 20 -17.839 -6.510 -14.642 1.00 43.23 H new ATOM 0 HH22 ARG A 20 -18.607 -5.528 -13.390 1.00 43.23 H new ATOM 378 N ARG A 21 -12.792 -6.286 -16.054 1.00 1.15 N ATOM 379 CA ARG A 21 -13.496 -7.448 -16.581 1.00 73.13 C ATOM 380 C ARG A 21 -12.570 -8.658 -16.656 1.00 25.13 C ATOM 381 O ARG A 21 -12.956 -9.771 -16.299 1.00 73.24 O ATOM 382 CB ARG A 21 -14.064 -7.141 -17.968 1.00 44.24 C ATOM 383 CG ARG A 21 -13.013 -6.687 -18.969 1.00 73.21 C ATOM 384 CD ARG A 21 -12.646 -7.803 -19.935 1.00 40.43 C ATOM 385 NE ARG A 21 -13.031 -7.487 -21.308 1.00 54.30 N ATOM 386 CZ ARG A 21 -12.414 -6.578 -22.054 1.00 42.51 C ATOM 387 NH1 ARG A 21 -11.387 -5.898 -21.562 1.00 64.54 N ATOM 388 NH2 ARG A 21 -12.823 -6.346 -23.295 1.00 32.41 N ATOM 0 H ARG A 21 -12.757 -5.489 -16.690 1.00 1.15 H new ATOM 0 HA ARG A 21 -14.317 -7.682 -15.903 1.00 73.13 H new ATOM 0 HB2 ARG A 21 -14.560 -8.032 -18.354 1.00 44.24 H new ATOM 0 HB3 ARG A 21 -14.825 -6.366 -17.876 1.00 44.24 H new ATOM 0 HG2 ARG A 21 -13.387 -5.829 -19.528 1.00 73.21 H new ATOM 0 HG3 ARG A 21 -12.121 -6.356 -18.437 1.00 73.21 H new ATOM 0 HD2 ARG A 21 -11.572 -7.981 -19.892 1.00 40.43 H new ATOM 0 HD3 ARG A 21 -13.135 -8.726 -19.625 1.00 40.43 H new ATOM 0 HE ARG A 21 -13.817 -7.992 -21.716 1.00 54.30 H new ATOM 0 HH11 ARG A 21 -11.069 -6.073 -20.609 1.00 64.54 H new ATOM 0 HH12 ARG A 21 -10.915 -5.200 -22.137 1.00 64.54 H new ATOM 0 HH21 ARG A 21 -13.613 -6.866 -23.677 1.00 32.41 H new ATOM 0 HH22 ARG A 21 -12.348 -5.647 -23.866 1.00 32.41 H new TER 402 ARG A 21