USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 Set 1.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -139:sc= -3.87 (180deg=-8.64!) USER MOD Set 2.1: A 5 THR OG1 : rot 180:sc= -0.0952 USER MOD Set 2.2: A 10 TYR OH : rot 180:sc= 0.0664 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0167 X(o=-0.017,f=-0.25) USER MOD Single : A 7 GLN : amide:sc= -1.06 X(o=-1.1,f=-0.8) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -14.6! C(o=-15!,f=-22!) USER MOD Single : A 28 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0282) USER MOD Single : A 29 GLN : amide:sc= -0.328 K(o=-0.33,f=-2.5!) USER MOD Single : A 32 THR OG1 : rot 180:sc= -1.46! USER MOD Single : A 38 THR OG1 : rot 45:sc= -0.915 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.399 -1.809 -0.778 1.00 22.21 N ATOM 2 CA GLY A 1 -4.320 -1.078 -1.632 1.00 5.24 C ATOM 3 C GLY A 1 -4.216 -1.552 -3.083 1.00 3.53 C ATOM 4 O GLY A 1 -5.166 -2.112 -3.626 1.00 33.32 O ATOM 0 H1 GLY A 1 -3.489 -1.469 0.201 1.00 22.21 H new ATOM 0 H2 GLY A 1 -3.623 -2.824 -0.814 1.00 22.21 H new ATOM 0 H3 GLY A 1 -2.425 -1.658 -1.109 1.00 22.21 H new ATOM 0 HA2 GLY A 1 -5.340 -1.214 -1.273 1.00 5.24 H new ATOM 0 HA3 GLY A 1 -4.103 -0.011 -1.578 1.00 5.24 H new ATOM 8 N ILE A 2 -3.053 -1.309 -3.669 1.00 42.42 N ATOM 9 CA ILE A 2 -2.813 -1.703 -5.047 1.00 25.42 C ATOM 10 C ILE A 2 -1.578 -2.605 -5.106 1.00 60.24 C ATOM 11 O ILE A 2 -0.569 -2.326 -4.461 1.00 1.30 O ATOM 12 CB ILE A 2 -2.718 -0.471 -5.949 1.00 21.04 C ATOM 13 CG1 ILE A 2 -1.766 0.570 -5.356 1.00 52.30 C ATOM 14 CG2 ILE A 2 -4.105 0.112 -6.227 1.00 3.51 C ATOM 15 CD1 ILE A 2 -2.489 1.459 -4.342 1.00 2.13 C ATOM 0 H ILE A 2 -2.267 -0.844 -3.215 1.00 42.42 H new ATOM 0 HA ILE A 2 -3.653 -2.284 -5.429 1.00 25.42 H new ATOM 0 HB ILE A 2 -2.300 -0.779 -6.907 1.00 21.04 H new ATOM 0 HG12 ILE A 2 -0.928 0.068 -4.873 1.00 52.30 H new ATOM 0 HG13 ILE A 2 -1.351 1.186 -6.154 1.00 52.30 H new ATOM 0 HG21 ILE A 2 -4.010 0.987 -6.870 1.00 3.51 H new ATOM 0 HG22 ILE A 2 -4.722 -0.637 -6.723 1.00 3.51 H new ATOM 0 HG23 ILE A 2 -4.573 0.403 -5.286 1.00 3.51 H new ATOM 0 HD11 ILE A 2 -1.790 2.190 -3.936 1.00 2.13 H new ATOM 0 HD12 ILE A 2 -3.311 1.978 -4.834 1.00 2.13 H new ATOM 0 HD13 ILE A 2 -2.881 0.843 -3.533 1.00 2.13 H new ATOM 27 N ILE A 3 -1.699 -3.669 -5.887 1.00 2.01 N ATOM 28 CA ILE A 3 -0.605 -4.614 -6.039 1.00 52.42 C ATOM 29 C ILE A 3 -0.361 -4.868 -7.528 1.00 23.52 C ATOM 30 O ILE A 3 -1.297 -4.853 -8.326 1.00 4.41 O ATOM 31 CB ILE A 3 -0.880 -5.886 -5.234 1.00 50.45 C ATOM 32 CG1 ILE A 3 -1.685 -5.572 -3.972 1.00 32.23 C ATOM 33 CG2 ILE A 3 0.421 -6.625 -4.916 1.00 2.41 C ATOM 34 CD1 ILE A 3 -3.184 -5.530 -4.274 1.00 15.50 C ATOM 0 H ILE A 3 -2.537 -3.898 -6.421 1.00 2.01 H new ATOM 0 HA ILE A 3 0.317 -4.200 -5.630 1.00 52.42 H new ATOM 0 HB ILE A 3 -1.488 -6.553 -5.845 1.00 50.45 H new ATOM 0 HG12 ILE A 3 -1.485 -6.327 -3.211 1.00 32.23 H new ATOM 0 HG13 ILE A 3 -1.366 -4.614 -3.562 1.00 32.23 H new ATOM 0 HG21 ILE A 3 0.198 -7.525 -4.343 1.00 2.41 H new ATOM 0 HG22 ILE A 3 0.919 -6.901 -5.845 1.00 2.41 H new ATOM 0 HG23 ILE A 3 1.074 -5.977 -4.332 1.00 2.41 H new ATOM 0 HD11 ILE A 3 -3.733 -5.305 -3.360 1.00 15.50 H new ATOM 0 HD12 ILE A 3 -3.384 -4.758 -5.017 1.00 15.50 H new ATOM 0 HD13 ILE A 3 -3.504 -6.497 -4.661 1.00 15.50 H new ATOM 46 N ASN A 4 0.902 -5.098 -7.857 1.00 1.53 N ATOM 47 CA ASN A 4 1.281 -5.355 -9.235 1.00 65.44 C ATOM 48 C ASN A 4 2.370 -6.430 -9.268 1.00 2.03 C ATOM 49 O ASN A 4 3.523 -6.161 -8.933 1.00 71.05 O ATOM 50 CB ASN A 4 1.841 -4.095 -9.898 1.00 25.05 C ATOM 51 CG ASN A 4 1.084 -3.770 -11.186 1.00 52.23 C ATOM 52 OD1 ASN A 4 0.810 -4.628 -12.010 1.00 3.34 O ATOM 53 ND2 ASN A 4 0.761 -2.486 -11.315 1.00 21.12 N ATOM 0 H ASN A 4 1.676 -5.112 -7.192 1.00 1.53 H new ATOM 0 HA ASN A 4 0.391 -5.680 -9.774 1.00 65.44 H new ATOM 0 HB2 ASN A 4 1.769 -3.254 -9.208 1.00 25.05 H new ATOM 0 HB3 ASN A 4 2.899 -4.236 -10.120 1.00 25.05 H new ATOM 0 HD21 ASN A 4 0.254 -2.168 -12.141 1.00 21.12 H new ATOM 0 HD22 ASN A 4 1.021 -1.819 -10.588 1.00 21.12 H new ATOM 60 N THR A 5 1.966 -7.625 -9.673 1.00 52.32 N ATOM 61 CA THR A 5 2.892 -8.741 -9.754 1.00 25.04 C ATOM 62 C THR A 5 2.814 -9.401 -11.132 1.00 4.32 C ATOM 63 O THR A 5 3.820 -9.504 -11.832 1.00 62.04 O ATOM 64 CB THR A 5 2.579 -9.699 -8.603 1.00 23.23 C ATOM 65 OG1 THR A 5 1.179 -9.935 -8.718 1.00 53.34 O ATOM 66 CG2 THR A 5 2.734 -9.038 -7.232 1.00 30.04 C ATOM 0 H THR A 5 1.009 -7.845 -9.949 1.00 52.32 H new ATOM 0 HA THR A 5 3.924 -8.407 -9.647 1.00 25.04 H new ATOM 0 HB THR A 5 3.237 -10.566 -8.664 1.00 23.23 H new ATOM 0 HG1 THR A 5 0.891 -10.548 -8.010 1.00 53.34 H new ATOM 0 HG21 THR A 5 2.500 -9.761 -6.451 1.00 30.04 H new ATOM 0 HG22 THR A 5 3.760 -8.691 -7.109 1.00 30.04 H new ATOM 0 HG23 THR A 5 2.053 -8.191 -7.158 1.00 30.04 H new ATOM 74 N LEU A 6 1.610 -9.830 -11.480 1.00 2.13 N ATOM 75 CA LEU A 6 1.388 -10.477 -12.762 1.00 13.23 C ATOM 76 C LEU A 6 0.049 -11.217 -12.729 1.00 21.00 C ATOM 77 O LEU A 6 -0.461 -11.537 -11.657 1.00 14.14 O ATOM 78 CB LEU A 6 2.576 -11.370 -13.124 1.00 72.05 C ATOM 79 CG LEU A 6 2.257 -12.593 -13.987 1.00 13.11 C ATOM 80 CD1 LEU A 6 1.999 -12.187 -15.439 1.00 61.43 C ATOM 81 CD2 LEU A 6 3.360 -13.647 -13.873 1.00 51.11 C ATOM 0 H LEU A 6 0.778 -9.742 -10.897 1.00 2.13 H new ATOM 0 HA LEU A 6 1.323 -9.735 -13.558 1.00 13.23 H new ATOM 0 HB2 LEU A 6 3.315 -10.763 -13.647 1.00 72.05 H new ATOM 0 HB3 LEU A 6 3.042 -11.713 -12.200 1.00 72.05 H new ATOM 0 HG LEU A 6 1.339 -13.046 -13.612 1.00 13.11 H new ATOM 0 HD11 LEU A 6 1.775 -13.075 -16.031 1.00 61.43 H new ATOM 0 HD12 LEU A 6 1.153 -11.500 -15.480 1.00 61.43 H new ATOM 0 HD13 LEU A 6 2.885 -11.696 -15.842 1.00 61.43 H new ATOM 0 HD21 LEU A 6 3.109 -14.506 -14.496 1.00 51.11 H new ATOM 0 HD22 LEU A 6 4.306 -13.221 -14.207 1.00 51.11 H new ATOM 0 HD23 LEU A 6 3.452 -13.966 -12.835 1.00 51.11 H new ATOM 93 N GLN A 7 -0.481 -11.468 -13.917 1.00 12.21 N ATOM 94 CA GLN A 7 -1.751 -12.164 -14.038 1.00 24.41 C ATOM 95 C GLN A 7 -2.137 -12.312 -15.511 1.00 10.31 C ATOM 96 O GLN A 7 -1.806 -13.312 -16.146 1.00 40.42 O ATOM 97 CB GLN A 7 -2.848 -11.444 -13.252 1.00 73.15 C ATOM 98 CG GLN A 7 -4.190 -12.164 -13.400 1.00 33.03 C ATOM 99 CD GLN A 7 -4.666 -12.717 -12.055 1.00 13.02 C ATOM 100 OE1 GLN A 7 -3.911 -13.291 -11.288 1.00 4.43 O ATOM 101 NE2 GLN A 7 -5.958 -12.513 -11.813 1.00 31.14 N ATOM 0 H GLN A 7 -0.054 -11.202 -14.804 1.00 12.21 H new ATOM 0 HA GLN A 7 -1.639 -13.161 -13.611 1.00 24.41 H new ATOM 0 HB2 GLN A 7 -2.572 -11.394 -12.199 1.00 73.15 H new ATOM 0 HB3 GLN A 7 -2.941 -10.418 -13.607 1.00 73.15 H new ATOM 0 HG2 GLN A 7 -4.935 -11.475 -13.798 1.00 33.03 H new ATOM 0 HG3 GLN A 7 -4.093 -12.978 -14.118 1.00 33.03 H new ATOM 0 HE21 GLN A 7 -6.534 -12.025 -12.498 1.00 31.14 H new ATOM 0 HE22 GLN A 7 -6.372 -12.845 -10.942 1.00 31.14 H new ATOM 110 N LYS A 8 -2.832 -11.301 -16.011 1.00 51.23 N ATOM 111 CA LYS A 8 -3.267 -11.305 -17.398 1.00 31.23 C ATOM 112 C LYS A 8 -3.842 -9.932 -17.752 1.00 34.45 C ATOM 113 O LYS A 8 -3.133 -9.074 -18.275 1.00 73.40 O ATOM 114 CB LYS A 8 -4.236 -12.462 -17.652 1.00 1.04 C ATOM 115 CG LYS A 8 -5.274 -12.563 -16.532 1.00 70.52 C ATOM 116 CD LYS A 8 -5.309 -13.975 -15.943 1.00 4.02 C ATOM 117 CE LYS A 8 -6.075 -13.998 -14.619 1.00 4.44 C ATOM 118 NZ LYS A 8 -7.367 -14.700 -14.780 1.00 32.23 N ATOM 0 H LYS A 8 -3.105 -10.473 -15.481 1.00 51.23 H new ATOM 0 HA LYS A 8 -2.420 -11.477 -18.062 1.00 31.23 H new ATOM 0 HB2 LYS A 8 -4.740 -12.316 -18.608 1.00 1.04 H new ATOM 0 HB3 LYS A 8 -3.681 -13.397 -17.724 1.00 1.04 H new ATOM 0 HG2 LYS A 8 -5.039 -11.844 -15.748 1.00 70.52 H new ATOM 0 HG3 LYS A 8 -6.259 -12.302 -16.919 1.00 70.52 H new ATOM 0 HD2 LYS A 8 -5.780 -14.657 -16.651 1.00 4.02 H new ATOM 0 HD3 LYS A 8 -4.291 -14.332 -15.785 1.00 4.02 H new ATOM 0 HE2 LYS A 8 -5.477 -14.495 -13.855 1.00 4.44 H new ATOM 0 HE3 LYS A 8 -6.249 -12.978 -14.275 1.00 4.44 H new ATOM 0 HZ1 LYS A 8 -7.874 -14.706 -13.872 1.00 32.23 H new ATOM 0 HZ2 LYS A 8 -7.942 -14.209 -15.494 1.00 32.23 H new ATOM 0 HZ3 LYS A 8 -7.195 -15.679 -15.087 1.00 32.23 H new ATOM 132 N TYR A 9 -5.122 -9.767 -17.452 1.00 33.34 N ATOM 133 CA TYR A 9 -5.801 -8.513 -17.731 1.00 61.34 C ATOM 134 C TYR A 9 -4.916 -7.318 -17.371 1.00 22.50 C ATOM 135 O TYR A 9 -5.064 -6.238 -17.939 1.00 50.23 O ATOM 136 CB TYR A 9 -7.044 -8.499 -16.840 1.00 55.23 C ATOM 137 CG TYR A 9 -6.743 -8.297 -15.354 1.00 44.11 C ATOM 138 CD1 TYR A 9 -5.739 -9.026 -14.748 1.00 53.14 C ATOM 139 CD2 TYR A 9 -7.474 -7.386 -14.619 1.00 44.10 C ATOM 140 CE1 TYR A 9 -5.455 -8.836 -13.350 1.00 12.14 C ATOM 141 CE2 TYR A 9 -7.189 -7.196 -13.220 1.00 54.22 C ATOM 142 CZ TYR A 9 -6.194 -7.930 -12.655 1.00 32.25 C ATOM 143 OH TYR A 9 -5.926 -7.751 -11.333 1.00 41.34 O ATOM 0 H TYR A 9 -5.707 -10.481 -17.018 1.00 33.34 H new ATOM 0 HA TYR A 9 -6.045 -8.437 -18.790 1.00 61.34 H new ATOM 0 HB2 TYR A 9 -7.710 -7.705 -17.176 1.00 55.23 H new ATOM 0 HB3 TYR A 9 -7.580 -9.440 -16.967 1.00 55.23 H new ATOM 0 HD1 TYR A 9 -5.167 -9.739 -15.323 1.00 53.14 H new ATOM 0 HD2 TYR A 9 -8.259 -6.816 -15.093 1.00 44.10 H new ATOM 0 HE1 TYR A 9 -4.673 -9.400 -12.864 1.00 12.14 H new ATOM 0 HE2 TYR A 9 -7.753 -6.486 -12.633 1.00 54.22 H new ATOM 0 HH TYR A 9 -6.531 -7.073 -10.966 1.00 41.34 H new ATOM 153 N TYR A 10 -4.015 -7.553 -16.428 1.00 62.34 N ATOM 154 CA TYR A 10 -3.106 -6.510 -15.985 1.00 42.24 C ATOM 155 C TYR A 10 -1.695 -7.064 -15.775 1.00 35.45 C ATOM 156 O TYR A 10 -0.855 -6.414 -15.155 1.00 50.02 O ATOM 157 CB TYR A 10 -3.652 -6.016 -14.645 1.00 14.24 C ATOM 158 CG TYR A 10 -2.984 -6.656 -13.426 1.00 73.23 C ATOM 159 CD1 TYR A 10 -2.610 -7.984 -13.463 1.00 32.22 C ATOM 160 CD2 TYR A 10 -2.756 -5.906 -12.291 1.00 3.03 C ATOM 161 CE1 TYR A 10 -1.981 -8.587 -12.316 1.00 54.02 C ATOM 162 CE2 TYR A 10 -2.127 -6.509 -11.144 1.00 42.31 C ATOM 163 CZ TYR A 10 -1.771 -7.819 -11.213 1.00 63.54 C ATOM 164 OH TYR A 10 -1.177 -8.389 -10.130 1.00 42.24 O ATOM 0 H TYR A 10 -3.895 -8.451 -15.959 1.00 62.34 H new ATOM 0 HA TYR A 10 -3.042 -5.716 -16.729 1.00 42.24 H new ATOM 0 HB2 TYR A 10 -3.526 -4.935 -14.590 1.00 14.24 H new ATOM 0 HB3 TYR A 10 -4.723 -6.215 -14.605 1.00 14.24 H new ATOM 0 HD1 TYR A 10 -2.789 -8.571 -14.352 1.00 32.22 H new ATOM 0 HD2 TYR A 10 -3.049 -4.867 -12.262 1.00 3.03 H new ATOM 0 HE1 TYR A 10 -1.683 -9.625 -12.331 1.00 54.02 H new ATOM 0 HE2 TYR A 10 -1.942 -5.933 -10.249 1.00 42.31 H new ATOM 0 HH TYR A 10 -1.089 -7.723 -9.417 1.00 42.24 H new ATOM 174 N CYS A 11 -1.480 -8.261 -16.302 1.00 4.44 N ATOM 175 CA CYS A 11 -0.186 -8.910 -16.179 1.00 25.01 C ATOM 176 C CYS A 11 0.903 -7.847 -16.340 1.00 13.21 C ATOM 177 O CYS A 11 0.688 -6.828 -16.995 1.00 21.00 O ATOM 178 CB CYS A 11 -0.026 -10.048 -17.189 1.00 44.11 C ATOM 179 SG CYS A 11 1.203 -9.735 -18.509 1.00 31.41 S ATOM 0 H CYS A 11 -2.180 -8.798 -16.815 1.00 4.44 H new ATOM 0 HA CYS A 11 -0.100 -9.370 -15.195 1.00 25.01 H new ATOM 0 HB2 CYS A 11 0.260 -10.953 -16.653 1.00 44.11 H new ATOM 0 HB3 CYS A 11 -0.993 -10.243 -17.652 1.00 44.11 H new ATOM 184 N ARG A 12 2.047 -8.120 -15.731 1.00 63.32 N ATOM 185 CA ARG A 12 3.170 -7.200 -15.799 1.00 14.22 C ATOM 186 C ARG A 12 3.029 -6.112 -14.732 1.00 53.35 C ATOM 187 O ARG A 12 2.395 -6.327 -13.700 1.00 62.44 O ATOM 188 CB ARG A 12 3.261 -6.544 -17.178 1.00 5.20 C ATOM 189 CG ARG A 12 4.720 -6.382 -17.612 1.00 53.10 C ATOM 190 CD ARG A 12 5.271 -7.691 -18.180 1.00 63.11 C ATOM 191 NE ARG A 12 6.685 -7.862 -17.777 1.00 42.42 N ATOM 192 CZ ARG A 12 7.434 -8.925 -18.097 1.00 63.53 C ATOM 193 NH1 ARG A 12 6.909 -9.920 -18.826 1.00 45.33 N ATOM 194 NH2 ARG A 12 8.709 -8.995 -17.688 1.00 74.12 N ATOM 0 H ARG A 12 2.221 -8.966 -15.188 1.00 63.32 H new ATOM 0 HA ARG A 12 4.080 -7.773 -15.621 1.00 14.22 H new ATOM 0 HB2 ARG A 12 2.725 -7.150 -17.909 1.00 5.20 H new ATOM 0 HB3 ARG A 12 2.774 -5.569 -17.154 1.00 5.20 H new ATOM 0 HG2 ARG A 12 4.795 -5.596 -18.363 1.00 53.10 H new ATOM 0 HG3 ARG A 12 5.324 -6.068 -16.761 1.00 53.10 H new ATOM 0 HD2 ARG A 12 4.678 -8.531 -17.820 1.00 63.11 H new ATOM 0 HD3 ARG A 12 5.192 -7.687 -19.267 1.00 63.11 H new ATOM 0 HE ARG A 12 7.116 -7.124 -17.221 1.00 42.42 H new ATOM 0 HH11 ARG A 12 5.939 -9.867 -19.137 1.00 45.33 H new ATOM 0 HH12 ARG A 12 7.480 -10.730 -19.070 1.00 45.33 H new ATOM 0 HH21 ARG A 12 9.109 -8.238 -17.133 1.00 74.12 H new ATOM 0 HH22 ARG A 12 9.279 -9.805 -17.932 1.00 74.12 H new ATOM 208 N VAL A 13 3.630 -4.966 -15.019 1.00 33.14 N ATOM 209 CA VAL A 13 3.579 -3.844 -14.097 1.00 1.11 C ATOM 210 C VAL A 13 2.662 -2.761 -14.669 1.00 4.31 C ATOM 211 O VAL A 13 1.440 -2.879 -14.604 1.00 32.04 O ATOM 212 CB VAL A 13 4.994 -3.339 -13.809 1.00 44.34 C ATOM 213 CG1 VAL A 13 5.630 -4.115 -12.654 1.00 75.01 C ATOM 214 CG2 VAL A 13 5.867 -3.410 -15.064 1.00 25.32 C ATOM 0 H VAL A 13 4.154 -4.791 -15.876 1.00 33.14 H new ATOM 0 HA VAL A 13 3.158 -4.154 -13.140 1.00 1.11 H new ATOM 0 HB VAL A 13 4.922 -2.294 -13.509 1.00 44.34 H new ATOM 0 HG11 VAL A 13 6.635 -3.736 -12.471 1.00 75.01 H new ATOM 0 HG12 VAL A 13 5.026 -3.990 -11.756 1.00 75.01 H new ATOM 0 HG13 VAL A 13 5.683 -5.173 -12.912 1.00 75.01 H new ATOM 0 HG21 VAL A 13 6.868 -3.045 -14.832 1.00 25.32 H new ATOM 0 HG22 VAL A 13 5.928 -4.443 -15.407 1.00 25.32 H new ATOM 0 HG23 VAL A 13 5.428 -2.792 -15.848 1.00 25.32 H new ATOM 224 N ARG A 14 3.288 -1.729 -15.217 1.00 23.42 N ATOM 225 CA ARG A 14 2.544 -0.626 -15.800 1.00 21.01 C ATOM 226 C ARG A 14 2.816 -0.538 -17.303 1.00 74.20 C ATOM 227 O ARG A 14 3.687 -1.234 -17.822 1.00 22.24 O ATOM 228 CB ARG A 14 2.923 0.702 -15.142 1.00 14.32 C ATOM 229 CG ARG A 14 1.828 1.169 -14.180 1.00 51.43 C ATOM 230 CD ARG A 14 2.412 2.039 -13.065 1.00 51.55 C ATOM 231 NE ARG A 14 3.267 3.099 -13.646 1.00 30.03 N ATOM 232 CZ ARG A 14 4.191 3.781 -12.955 1.00 15.20 C ATOM 233 NH1 ARG A 14 4.384 3.519 -11.655 1.00 42.13 N ATOM 234 NH2 ARG A 14 4.921 4.726 -13.564 1.00 75.41 N ATOM 0 H ARG A 14 4.302 -1.634 -15.269 1.00 23.42 H new ATOM 0 HA ARG A 14 1.484 -0.814 -15.629 1.00 21.01 H new ATOM 0 HB2 ARG A 14 3.863 0.589 -14.602 1.00 14.32 H new ATOM 0 HB3 ARG A 14 3.085 1.459 -15.909 1.00 14.32 H new ATOM 0 HG2 ARG A 14 1.073 1.733 -14.728 1.00 51.43 H new ATOM 0 HG3 ARG A 14 1.327 0.304 -13.746 1.00 51.43 H new ATOM 0 HD2 ARG A 14 1.607 2.488 -12.483 1.00 51.55 H new ATOM 0 HD3 ARG A 14 2.996 1.424 -12.380 1.00 51.55 H new ATOM 0 HE ARG A 14 3.145 3.324 -14.633 1.00 30.03 H new ATOM 0 HH11 ARG A 14 3.828 2.801 -11.191 1.00 42.13 H new ATOM 0 HH12 ARG A 14 5.087 4.038 -11.129 1.00 42.13 H new ATOM 0 HH21 ARG A 14 4.773 4.926 -14.553 1.00 75.41 H new ATOM 0 HH22 ARG A 14 5.624 5.245 -13.038 1.00 75.41 H new ATOM 248 N GLY A 15 2.053 0.323 -17.960 1.00 41.04 N ATOM 249 CA GLY A 15 2.201 0.511 -19.394 1.00 34.23 C ATOM 250 C GLY A 15 1.421 -0.553 -20.169 1.00 60.12 C ATOM 251 O GLY A 15 0.705 -1.359 -19.576 1.00 40.52 O ATOM 0 H GLY A 15 1.331 0.898 -17.526 1.00 41.04 H new ATOM 0 HA2 GLY A 15 1.846 1.503 -19.673 1.00 34.23 H new ATOM 0 HA3 GLY A 15 3.256 0.463 -19.664 1.00 34.23 H new ATOM 255 N ALA A 16 1.587 -0.522 -21.483 1.00 54.24 N ATOM 256 CA ALA A 16 0.907 -1.473 -22.346 1.00 64.42 C ATOM 257 C ALA A 16 1.464 -2.875 -22.089 1.00 74.43 C ATOM 258 O ALA A 16 2.309 -3.359 -22.841 1.00 12.03 O ATOM 259 CB ALA A 16 1.065 -1.042 -23.806 1.00 34.13 C ATOM 0 H ALA A 16 2.183 0.147 -21.971 1.00 54.24 H new ATOM 0 HA ALA A 16 -0.160 -1.496 -22.127 1.00 64.42 H new ATOM 0 HB1 ALA A 16 0.555 -1.755 -24.453 1.00 34.13 H new ATOM 0 HB2 ALA A 16 0.629 -0.052 -23.942 1.00 34.13 H new ATOM 0 HB3 ALA A 16 2.124 -1.011 -24.064 1.00 34.13 H new ATOM 265 N ILE A 17 0.967 -3.489 -21.025 1.00 55.42 N ATOM 266 CA ILE A 17 1.403 -4.825 -20.660 1.00 22.51 C ATOM 267 C ILE A 17 1.342 -5.732 -21.891 1.00 51.42 C ATOM 268 O ILE A 17 2.322 -6.393 -22.229 1.00 23.21 O ATOM 269 CB ILE A 17 0.594 -5.347 -19.471 1.00 74.52 C ATOM 270 CG1 ILE A 17 -0.798 -5.804 -19.914 1.00 11.12 C ATOM 271 CG2 ILE A 17 0.526 -4.305 -18.353 1.00 44.25 C ATOM 272 CD1 ILE A 17 -1.642 -6.233 -18.712 1.00 73.12 C ATOM 0 H ILE A 17 0.266 -3.085 -20.404 1.00 55.42 H new ATOM 0 HA ILE A 17 2.441 -4.809 -20.327 1.00 22.51 H new ATOM 0 HB ILE A 17 1.107 -6.220 -19.066 1.00 74.52 H new ATOM 0 HG12 ILE A 17 -1.299 -4.994 -20.444 1.00 11.12 H new ATOM 0 HG13 ILE A 17 -0.706 -6.635 -20.614 1.00 11.12 H new ATOM 0 HG21 ILE A 17 -0.055 -4.702 -17.520 1.00 44.25 H new ATOM 0 HG22 ILE A 17 1.535 -4.070 -18.013 1.00 44.25 H new ATOM 0 HG23 ILE A 17 0.050 -3.399 -18.728 1.00 44.25 H new ATOM 0 HD11 ILE A 17 -2.626 -6.553 -19.054 1.00 73.12 H new ATOM 0 HD12 ILE A 17 -1.150 -7.059 -18.198 1.00 73.12 H new ATOM 0 HD13 ILE A 17 -1.752 -5.393 -18.026 1.00 73.12 H new ATOM 284 N CYS A 18 0.180 -5.733 -22.528 1.00 43.43 N ATOM 285 CA CYS A 18 -0.022 -6.547 -23.715 1.00 2.31 C ATOM 286 C CYS A 18 0.372 -5.717 -24.939 1.00 35.50 C ATOM 287 O CYS A 18 0.347 -4.489 -24.895 1.00 14.53 O ATOM 288 CB CYS A 18 -1.460 -7.059 -23.811 1.00 32.31 C ATOM 289 SG CYS A 18 -2.732 -5.753 -23.970 1.00 5.45 S ATOM 0 H CYS A 18 -0.631 -5.183 -22.245 1.00 43.43 H new ATOM 0 HA CYS A 18 0.607 -7.435 -23.662 1.00 2.31 H new ATOM 0 HB2 CYS A 18 -1.536 -7.727 -24.669 1.00 32.31 H new ATOM 0 HB3 CYS A 18 -1.679 -7.653 -22.924 1.00 32.31 H new ATOM 294 N HIS A 19 0.726 -6.423 -26.003 1.00 74.10 N ATOM 295 CA HIS A 19 1.124 -5.767 -27.237 1.00 73.51 C ATOM 296 C HIS A 19 -0.034 -4.915 -27.762 1.00 25.30 C ATOM 297 O HIS A 19 -1.183 -5.353 -27.760 1.00 22.42 O ATOM 298 CB HIS A 19 1.618 -6.791 -28.261 1.00 62.20 C ATOM 299 CG HIS A 19 2.133 -6.179 -29.542 1.00 71.20 C ATOM 300 ND1 HIS A 19 1.420 -5.236 -30.262 1.00 31.41 N ATOM 301 CD2 HIS A 19 3.297 -6.384 -30.223 1.00 32.30 C ATOM 302 CE1 HIS A 19 2.132 -4.897 -31.327 1.00 34.33 C ATOM 303 NE2 HIS A 19 3.294 -5.610 -31.301 1.00 62.11 N ATOM 0 H HIS A 19 0.745 -7.442 -26.036 1.00 74.10 H new ATOM 0 HA HIS A 19 1.963 -5.098 -27.044 1.00 73.51 H new ATOM 0 HB2 HIS A 19 2.412 -7.387 -27.810 1.00 62.20 H new ATOM 0 HB3 HIS A 19 0.803 -7.474 -28.499 1.00 62.20 H new ATOM 0 HD1 HIS A 19 0.503 -4.865 -30.015 1.00 31.41 H new ATOM 0 HD2 HIS A 19 4.087 -7.061 -29.934 1.00 32.30 H new ATOM 0 HE1 HIS A 19 1.843 -4.182 -32.083 1.00 34.33 H new ATOM 312 N PRO A 20 0.319 -3.681 -28.211 1.00 4.01 N ATOM 313 CA PRO A 20 -0.676 -2.763 -28.738 1.00 34.34 C ATOM 314 C PRO A 20 -1.122 -3.184 -30.140 1.00 13.44 C ATOM 315 O PRO A 20 -0.319 -3.682 -30.927 1.00 35.32 O ATOM 316 CB PRO A 20 -0.007 -1.399 -28.711 1.00 41.04 C ATOM 317 CG PRO A 20 1.486 -1.669 -28.611 1.00 14.12 C ATOM 318 CD PRO A 20 1.671 -3.128 -28.229 1.00 34.42 C ATOM 0 HA PRO A 20 -1.593 -2.753 -28.149 1.00 34.34 H new ATOM 0 HB2 PRO A 20 -0.242 -0.831 -29.611 1.00 41.04 H new ATOM 0 HB3 PRO A 20 -0.355 -0.810 -27.863 1.00 41.04 H new ATOM 0 HG2 PRO A 20 1.977 -1.458 -29.561 1.00 14.12 H new ATOM 0 HG3 PRO A 20 1.943 -1.018 -27.865 1.00 14.12 H new ATOM 0 HD2 PRO A 20 2.302 -3.649 -28.949 1.00 34.42 H new ATOM 0 HD3 PRO A 20 2.151 -3.225 -27.255 1.00 34.42 H new ATOM 326 N VAL A 21 -2.401 -2.967 -30.409 1.00 13.32 N ATOM 327 CA VAL A 21 -2.964 -3.317 -31.702 1.00 43.42 C ATOM 328 C VAL A 21 -3.191 -4.828 -31.762 1.00 74.42 C ATOM 329 O VAL A 21 -4.310 -5.282 -31.997 1.00 71.43 O ATOM 330 CB VAL A 21 -2.057 -2.804 -32.823 1.00 53.40 C ATOM 331 CG1 VAL A 21 -2.803 -2.769 -34.158 1.00 51.35 C ATOM 332 CG2 VAL A 21 -1.485 -1.427 -32.478 1.00 62.24 C ATOM 0 H VAL A 21 -3.064 -2.553 -29.753 1.00 13.32 H new ATOM 0 HA VAL A 21 -3.933 -2.837 -31.840 1.00 43.42 H new ATOM 0 HB VAL A 21 -1.222 -3.498 -32.924 1.00 53.40 H new ATOM 0 HG11 VAL A 21 -2.136 -2.401 -34.938 1.00 51.35 H new ATOM 0 HG12 VAL A 21 -3.140 -3.774 -34.413 1.00 51.35 H new ATOM 0 HG13 VAL A 21 -3.665 -2.107 -34.076 1.00 51.35 H new ATOM 0 HG21 VAL A 21 -0.844 -1.085 -33.291 1.00 62.24 H new ATOM 0 HG22 VAL A 21 -2.301 -0.719 -32.337 1.00 62.24 H new ATOM 0 HG23 VAL A 21 -0.901 -1.495 -31.560 1.00 62.24 H new ATOM 342 N PHE A 22 -2.112 -5.566 -31.546 1.00 35.24 N ATOM 343 CA PHE A 22 -2.180 -7.017 -31.572 1.00 75.41 C ATOM 344 C PHE A 22 -0.960 -7.636 -30.887 1.00 72.23 C ATOM 345 O PHE A 22 -0.218 -6.945 -30.191 1.00 62.31 O ATOM 346 CB PHE A 22 -2.193 -7.438 -33.043 1.00 43.31 C ATOM 347 CG PHE A 22 -0.800 -7.583 -33.660 1.00 71.42 C ATOM 348 CD1 PHE A 22 0.238 -6.849 -33.178 1.00 13.14 C ATOM 349 CD2 PHE A 22 -0.600 -8.447 -34.691 1.00 73.43 C ATOM 350 CE1 PHE A 22 1.530 -6.984 -33.750 1.00 60.03 C ATOM 351 CE2 PHE A 22 0.692 -8.583 -35.264 1.00 41.40 C ATOM 352 CZ PHE A 22 1.730 -7.848 -34.781 1.00 50.04 C ATOM 0 H PHE A 22 -1.186 -5.186 -31.352 1.00 35.24 H new ATOM 0 HA PHE A 22 -3.071 -7.357 -31.044 1.00 75.41 H new ATOM 0 HB2 PHE A 22 -2.720 -8.388 -33.134 1.00 43.31 H new ATOM 0 HB3 PHE A 22 -2.758 -6.703 -33.616 1.00 43.31 H new ATOM 0 HD1 PHE A 22 0.079 -6.163 -32.359 1.00 13.14 H new ATOM 0 HD2 PHE A 22 -1.424 -9.030 -35.074 1.00 73.43 H new ATOM 0 HE1 PHE A 22 2.354 -6.401 -33.367 1.00 60.03 H new ATOM 0 HE2 PHE A 22 0.851 -9.269 -36.083 1.00 41.40 H new ATOM 0 HZ PHE A 22 2.713 -7.951 -35.216 1.00 50.04 H new ATOM 362 N CYS A 23 -0.791 -8.931 -31.109 1.00 25.32 N ATOM 363 CA CYS A 23 0.327 -9.651 -30.522 1.00 0.03 C ATOM 364 C CYS A 23 0.996 -10.479 -31.621 1.00 11.12 C ATOM 365 O CYS A 23 0.317 -11.132 -32.411 1.00 55.14 O ATOM 366 CB CYS A 23 -0.116 -10.519 -29.343 1.00 32.53 C ATOM 367 SG CYS A 23 1.230 -11.016 -28.206 1.00 53.34 S ATOM 0 H CYS A 23 -1.409 -9.500 -31.687 1.00 25.32 H new ATOM 0 HA CYS A 23 1.047 -8.941 -30.115 1.00 0.03 H new ATOM 0 HB2 CYS A 23 -0.871 -9.976 -28.774 1.00 32.53 H new ATOM 0 HB3 CYS A 23 -0.595 -11.418 -29.732 1.00 32.53 H new ATOM 372 N PRO A 24 2.355 -10.423 -31.636 1.00 34.42 N ATOM 373 CA PRO A 24 3.123 -11.160 -32.625 1.00 32.22 C ATOM 374 C PRO A 24 3.153 -12.654 -32.294 1.00 51.13 C ATOM 375 O PRO A 24 2.229 -13.174 -31.671 1.00 30.11 O ATOM 376 CB PRO A 24 4.501 -10.520 -32.609 1.00 25.44 C ATOM 377 CG PRO A 24 4.594 -9.764 -31.294 1.00 3.53 C ATOM 378 CD PRO A 24 3.193 -9.661 -30.715 1.00 54.31 C ATOM 0 HA PRO A 24 2.686 -11.108 -33.622 1.00 32.22 H new ATOM 0 HB2 PRO A 24 5.283 -11.275 -32.681 1.00 25.44 H new ATOM 0 HB3 PRO A 24 4.629 -9.847 -33.457 1.00 25.44 H new ATOM 0 HG2 PRO A 24 5.256 -10.283 -30.601 1.00 3.53 H new ATOM 0 HG3 PRO A 24 5.015 -8.771 -31.453 1.00 3.53 H new ATOM 0 HD2 PRO A 24 3.150 -10.073 -29.707 1.00 54.31 H new ATOM 0 HD3 PRO A 24 2.867 -8.623 -30.649 1.00 54.31 H new ATOM 386 N ARG A 25 4.225 -13.302 -32.727 1.00 12.52 N ATOM 387 CA ARG A 25 4.388 -14.725 -32.485 1.00 15.04 C ATOM 388 C ARG A 25 5.796 -15.017 -31.962 1.00 53.14 C ATOM 389 O ARG A 25 6.696 -14.190 -32.099 1.00 10.03 O ATOM 390 CB ARG A 25 4.147 -15.532 -33.762 1.00 42.00 C ATOM 391 CG ARG A 25 2.744 -16.142 -33.769 1.00 61.23 C ATOM 392 CD ARG A 25 2.090 -15.997 -35.145 1.00 64.40 C ATOM 393 NE ARG A 25 2.824 -16.809 -36.142 1.00 34.43 N ATOM 394 CZ ARG A 25 2.374 -17.068 -37.377 1.00 41.12 C ATOM 395 NH1 ARG A 25 1.192 -16.580 -37.776 1.00 15.13 N ATOM 396 NH2 ARG A 25 3.107 -17.815 -38.214 1.00 42.55 N ATOM 0 H ARG A 25 4.989 -12.867 -33.244 1.00 12.52 H new ATOM 0 HA ARG A 25 3.651 -15.021 -31.738 1.00 15.04 H new ATOM 0 HB2 ARG A 25 4.272 -14.888 -34.632 1.00 42.00 H new ATOM 0 HB3 ARG A 25 4.892 -16.324 -33.842 1.00 42.00 H new ATOM 0 HG2 ARG A 25 2.801 -17.196 -33.499 1.00 61.23 H new ATOM 0 HG3 ARG A 25 2.127 -15.652 -33.016 1.00 61.23 H new ATOM 0 HD2 ARG A 25 1.049 -16.317 -35.098 1.00 64.40 H new ATOM 0 HD3 ARG A 25 2.088 -14.950 -35.447 1.00 64.40 H new ATOM 0 HE ARG A 25 3.729 -17.195 -35.872 1.00 34.43 H new ATOM 0 HH11 ARG A 25 0.634 -16.011 -37.139 1.00 15.13 H new ATOM 0 HH12 ARG A 25 0.850 -16.778 -38.716 1.00 15.13 H new ATOM 0 HH21 ARG A 25 4.007 -18.186 -37.911 1.00 42.55 H new ATOM 0 HH22 ARG A 25 2.765 -18.012 -39.154 1.00 42.55 H new ATOM 410 N ARG A 26 5.942 -16.196 -31.375 1.00 50.34 N ATOM 411 CA ARG A 26 7.225 -16.607 -30.832 1.00 63.01 C ATOM 412 C ARG A 26 7.604 -15.725 -29.641 1.00 25.35 C ATOM 413 O ARG A 26 8.629 -15.950 -28.999 1.00 23.45 O ATOM 414 CB ARG A 26 8.325 -16.521 -31.892 1.00 43.30 C ATOM 415 CG ARG A 26 8.691 -17.910 -32.417 1.00 73.54 C ATOM 416 CD ARG A 26 9.283 -18.779 -31.305 1.00 53.23 C ATOM 417 NE ARG A 26 8.752 -20.157 -31.403 1.00 25.10 N ATOM 418 CZ ARG A 26 9.275 -21.210 -30.760 1.00 33.22 C ATOM 419 NH1 ARG A 26 10.344 -21.049 -29.969 1.00 21.14 N ATOM 420 NH2 ARG A 26 8.728 -22.424 -30.908 1.00 35.53 N ATOM 0 H ARG A 26 5.193 -16.879 -31.264 1.00 50.34 H new ATOM 0 HA ARG A 26 7.131 -17.643 -30.506 1.00 63.01 H new ATOM 0 HB2 ARG A 26 7.991 -15.893 -32.718 1.00 43.30 H new ATOM 0 HB3 ARG A 26 9.208 -16.045 -31.467 1.00 43.30 H new ATOM 0 HG2 ARG A 26 7.804 -18.393 -32.827 1.00 73.54 H new ATOM 0 HG3 ARG A 26 9.409 -17.817 -33.232 1.00 73.54 H new ATOM 0 HD2 ARG A 26 10.370 -18.793 -31.383 1.00 53.23 H new ATOM 0 HD3 ARG A 26 9.039 -18.355 -30.331 1.00 53.23 H new ATOM 0 HE ARG A 26 7.938 -20.315 -31.997 1.00 25.10 H new ATOM 0 HH11 ARG A 26 10.760 -20.125 -29.856 1.00 21.14 H new ATOM 0 HH12 ARG A 26 10.742 -21.851 -29.480 1.00 21.14 H new ATOM 0 HH21 ARG A 26 7.914 -22.547 -31.510 1.00 35.53 H new ATOM 0 HH22 ARG A 26 9.126 -23.226 -30.419 1.00 35.53 H new ATOM 434 N TYR A 27 6.757 -14.740 -29.381 1.00 25.20 N ATOM 435 CA TYR A 27 6.991 -13.824 -28.278 1.00 11.41 C ATOM 436 C TYR A 27 7.138 -14.582 -26.957 1.00 12.41 C ATOM 437 O TYR A 27 8.191 -15.153 -26.679 1.00 10.24 O ATOM 438 CB TYR A 27 5.752 -12.929 -28.204 1.00 1.13 C ATOM 439 CG TYR A 27 4.442 -13.652 -28.522 1.00 62.25 C ATOM 440 CD1 TYR A 27 4.339 -15.014 -28.323 1.00 5.11 C ATOM 441 CD2 TYR A 27 3.363 -12.943 -29.010 1.00 0.24 C ATOM 442 CE1 TYR A 27 3.107 -15.695 -28.623 1.00 15.40 C ATOM 443 CE2 TYR A 27 2.130 -13.624 -29.310 1.00 1.43 C ATOM 444 CZ TYR A 27 2.063 -14.966 -29.102 1.00 13.14 C ATOM 445 OH TYR A 27 0.898 -15.609 -29.385 1.00 3.20 O ATOM 0 H TYR A 27 5.908 -14.556 -29.915 1.00 25.20 H new ATOM 0 HA TYR A 27 7.908 -13.257 -28.438 1.00 11.41 H new ATOM 0 HB2 TYR A 27 5.685 -12.501 -27.204 1.00 1.13 H new ATOM 0 HB3 TYR A 27 5.875 -12.098 -28.899 1.00 1.13 H new ATOM 0 HD1 TYR A 27 5.183 -15.569 -27.942 1.00 5.11 H new ATOM 0 HD2 TYR A 27 3.443 -11.877 -29.167 1.00 0.24 H new ATOM 0 HE1 TYR A 27 3.013 -16.760 -28.471 1.00 15.40 H new ATOM 0 HE2 TYR A 27 1.278 -13.081 -29.692 1.00 1.43 H new ATOM 0 HH TYR A 27 0.240 -14.963 -29.718 1.00 3.20 H new ATOM 455 N LYS A 28 6.066 -14.562 -26.178 1.00 61.21 N ATOM 456 CA LYS A 28 6.062 -15.241 -24.893 1.00 44.51 C ATOM 457 C LYS A 28 4.801 -14.851 -24.119 1.00 61.35 C ATOM 458 O LYS A 28 4.686 -13.725 -23.639 1.00 2.03 O ATOM 459 CB LYS A 28 7.361 -14.958 -24.135 1.00 32.35 C ATOM 460 CG LYS A 28 7.136 -15.016 -22.622 1.00 52.12 C ATOM 461 CD LYS A 28 8.406 -15.463 -21.896 1.00 32.24 C ATOM 462 CE LYS A 28 9.452 -14.347 -21.882 1.00 14.43 C ATOM 463 NZ LYS A 28 10.445 -14.554 -22.959 1.00 5.04 N ATOM 0 H LYS A 28 5.195 -14.086 -26.412 1.00 61.21 H new ATOM 0 HA LYS A 28 6.029 -16.322 -25.032 1.00 44.51 H new ATOM 0 HB2 LYS A 28 8.120 -15.686 -24.422 1.00 32.35 H new ATOM 0 HB3 LYS A 28 7.742 -13.975 -24.412 1.00 32.35 H new ATOM 0 HG2 LYS A 28 6.831 -14.035 -22.258 1.00 52.12 H new ATOM 0 HG3 LYS A 28 6.323 -15.706 -22.398 1.00 52.12 H new ATOM 0 HD2 LYS A 28 8.162 -15.750 -20.873 1.00 32.24 H new ATOM 0 HD3 LYS A 28 8.817 -16.346 -22.386 1.00 32.24 H new ATOM 0 HE2 LYS A 28 8.964 -13.381 -22.010 1.00 14.43 H new ATOM 0 HE3 LYS A 28 9.955 -14.324 -20.915 1.00 14.43 H new ATOM 0 HZ1 LYS A 28 11.220 -13.869 -22.853 1.00 5.04 H new ATOM 0 HZ2 LYS A 28 10.826 -15.520 -22.899 1.00 5.04 H new ATOM 0 HZ3 LYS A 28 9.988 -14.419 -23.883 1.00 5.04 H new ATOM 477 N GLN A 29 3.887 -15.805 -24.023 1.00 75.14 N ATOM 478 CA GLN A 29 2.638 -15.576 -23.316 1.00 71.23 C ATOM 479 C GLN A 29 2.897 -15.427 -21.816 1.00 2.31 C ATOM 480 O GLN A 29 3.479 -16.313 -21.192 1.00 14.24 O ATOM 481 CB GLN A 29 1.638 -16.702 -23.591 1.00 3.45 C ATOM 482 CG GLN A 29 0.200 -16.180 -23.547 1.00 24.50 C ATOM 483 CD GLN A 29 -0.533 -16.698 -22.308 1.00 71.31 C ATOM 484 OE1 GLN A 29 -0.150 -17.680 -21.693 1.00 1.30 O ATOM 485 NE2 GLN A 29 -1.606 -15.986 -21.978 1.00 14.34 N ATOM 0 H GLN A 29 3.986 -16.738 -24.423 1.00 75.14 H new ATOM 0 HA GLN A 29 2.200 -14.648 -23.683 1.00 71.23 H new ATOM 0 HB2 GLN A 29 1.839 -17.142 -24.568 1.00 3.45 H new ATOM 0 HB3 GLN A 29 1.764 -17.494 -22.853 1.00 3.45 H new ATOM 0 HG2 GLN A 29 0.205 -15.090 -23.542 1.00 24.50 H new ATOM 0 HG3 GLN A 29 -0.332 -16.492 -24.446 1.00 24.50 H new ATOM 0 HE21 GLN A 29 -1.871 -15.175 -22.536 1.00 14.34 H new ATOM 0 HE22 GLN A 29 -2.164 -16.251 -21.166 1.00 14.34 H new ATOM 494 N ILE A 30 2.453 -14.299 -21.281 1.00 22.15 N ATOM 495 CA ILE A 30 2.630 -14.022 -19.865 1.00 60.11 C ATOM 496 C ILE A 30 1.393 -13.296 -19.334 1.00 34.05 C ATOM 497 O ILE A 30 1.434 -12.695 -18.261 1.00 20.30 O ATOM 498 CB ILE A 30 3.938 -13.264 -19.627 1.00 34.34 C ATOM 499 CG1 ILE A 30 3.908 -11.893 -20.305 1.00 64.44 C ATOM 500 CG2 ILE A 30 5.142 -14.097 -20.069 1.00 25.32 C ATOM 501 CD1 ILE A 30 5.289 -11.521 -20.849 1.00 62.33 C ATOM 0 H ILE A 30 1.971 -13.566 -21.802 1.00 22.15 H new ATOM 0 HA ILE A 30 2.720 -14.951 -19.303 1.00 60.11 H new ATOM 0 HB ILE A 30 4.043 -13.091 -18.556 1.00 34.34 H new ATOM 0 HG12 ILE A 30 3.183 -11.901 -21.119 1.00 64.44 H new ATOM 0 HG13 ILE A 30 3.578 -11.138 -19.592 1.00 64.44 H new ATOM 0 HG21 ILE A 30 6.059 -13.535 -19.889 1.00 25.32 H new ATOM 0 HG22 ILE A 30 5.169 -15.027 -19.501 1.00 25.32 H new ATOM 0 HG23 ILE A 30 5.058 -14.323 -21.132 1.00 25.32 H new ATOM 0 HD11 ILE A 30 5.241 -10.542 -21.326 1.00 62.33 H new ATOM 0 HD12 ILE A 30 6.007 -11.490 -20.029 1.00 62.33 H new ATOM 0 HD13 ILE A 30 5.605 -12.266 -21.580 1.00 62.33 H new ATOM 513 N GLY A 31 0.321 -13.375 -20.108 1.00 71.34 N ATOM 514 CA GLY A 31 -0.926 -12.733 -19.729 1.00 31.10 C ATOM 515 C GLY A 31 -1.651 -12.176 -20.956 1.00 12.24 C ATOM 516 O GLY A 31 -1.434 -12.640 -22.074 1.00 1.03 O ATOM 0 H GLY A 31 0.290 -13.874 -20.997 1.00 71.34 H new ATOM 0 HA2 GLY A 31 -1.568 -13.450 -19.218 1.00 31.10 H new ATOM 0 HA3 GLY A 31 -0.724 -11.926 -19.024 1.00 31.10 H new ATOM 520 N THR A 32 -2.498 -11.188 -20.705 1.00 31.24 N ATOM 521 CA THR A 32 -3.257 -10.563 -21.775 1.00 5.34 C ATOM 522 C THR A 32 -4.072 -9.387 -21.233 1.00 75.21 C ATOM 523 O THR A 32 -4.595 -9.450 -20.122 1.00 13.55 O ATOM 524 CB THR A 32 -4.113 -11.642 -22.440 1.00 51.42 C ATOM 525 OG1 THR A 32 -4.499 -11.061 -23.683 1.00 13.32 O ATOM 526 CG2 THR A 32 -5.437 -11.872 -21.709 1.00 53.20 C ATOM 0 H THR A 32 -2.675 -10.805 -19.776 1.00 31.24 H new ATOM 0 HA THR A 32 -2.598 -10.139 -22.533 1.00 5.34 H new ATOM 0 HB THR A 32 -3.553 -12.577 -22.479 1.00 51.42 H new ATOM 0 HG1 THR A 32 -5.057 -11.695 -24.181 1.00 13.32 H new ATOM 0 HG21 THR A 32 -6.006 -12.647 -22.222 1.00 53.20 H new ATOM 0 HG22 THR A 32 -5.237 -12.186 -20.685 1.00 53.20 H new ATOM 0 HG23 THR A 32 -6.013 -10.946 -21.699 1.00 53.20 H new ATOM 534 N CYS A 33 -4.156 -8.343 -22.044 1.00 40.12 N ATOM 535 CA CYS A 33 -4.899 -7.155 -21.661 1.00 14.15 C ATOM 536 C CYS A 33 -5.659 -6.646 -22.888 1.00 23.35 C ATOM 537 O CYS A 33 -5.820 -7.372 -23.867 1.00 62.42 O ATOM 538 CB CYS A 33 -3.984 -6.081 -21.070 1.00 43.42 C ATOM 539 SG CYS A 33 -3.239 -4.947 -22.299 1.00 31.20 S ATOM 0 H CYS A 33 -3.721 -8.295 -22.966 1.00 40.12 H new ATOM 0 HA CYS A 33 -5.610 -7.406 -20.874 1.00 14.15 H new ATOM 0 HB2 CYS A 33 -4.555 -5.492 -20.352 1.00 43.42 H new ATOM 0 HB3 CYS A 33 -3.183 -6.571 -20.516 1.00 43.42 H new ATOM 544 N GLY A 34 -6.105 -5.402 -22.794 1.00 32.42 N ATOM 545 CA GLY A 34 -6.844 -4.788 -23.884 1.00 63.21 C ATOM 546 C GLY A 34 -7.940 -5.723 -24.399 1.00 30.11 C ATOM 547 O GLY A 34 -9.011 -5.818 -23.801 1.00 63.41 O ATOM 0 H GLY A 34 -5.969 -4.803 -21.980 1.00 32.42 H new ATOM 0 HA2 GLY A 34 -7.289 -3.853 -23.545 1.00 63.21 H new ATOM 0 HA3 GLY A 34 -6.161 -4.540 -24.697 1.00 63.21 H new ATOM 551 N LEU A 35 -7.635 -6.389 -25.503 1.00 21.43 N ATOM 552 CA LEU A 35 -8.581 -7.313 -26.105 1.00 30.42 C ATOM 553 C LEU A 35 -7.934 -8.695 -26.221 1.00 34.22 C ATOM 554 O LEU A 35 -6.795 -8.889 -25.800 1.00 1.51 O ATOM 555 CB LEU A 35 -9.096 -6.762 -27.436 1.00 1.43 C ATOM 556 CG LEU A 35 -8.841 -5.274 -27.689 1.00 31.33 C ATOM 557 CD1 LEU A 35 -9.297 -4.430 -26.497 1.00 41.43 C ATOM 558 CD2 LEU A 35 -7.374 -5.022 -28.043 1.00 12.33 C ATOM 0 H LEU A 35 -6.746 -6.307 -25.996 1.00 21.43 H new ATOM 0 HA LEU A 35 -9.461 -7.424 -25.471 1.00 30.42 H new ATOM 0 HB2 LEU A 35 -8.637 -7.332 -28.244 1.00 1.43 H new ATOM 0 HB3 LEU A 35 -10.170 -6.941 -27.490 1.00 1.43 H new ATOM 0 HG LEU A 35 -9.437 -4.966 -28.548 1.00 31.33 H new ATOM 0 HD11 LEU A 35 -9.105 -3.377 -26.702 1.00 41.43 H new ATOM 0 HD12 LEU A 35 -10.364 -4.579 -26.333 1.00 41.43 H new ATOM 0 HD13 LEU A 35 -8.747 -4.732 -25.606 1.00 41.43 H new ATOM 0 HD21 LEU A 35 -7.220 -3.957 -28.218 1.00 12.33 H new ATOM 0 HD22 LEU A 35 -6.739 -5.350 -27.220 1.00 12.33 H new ATOM 0 HD23 LEU A 35 -7.116 -5.579 -28.944 1.00 12.33 H new ATOM 570 N PRO A 36 -8.710 -9.645 -26.809 1.00 22.11 N ATOM 571 CA PRO A 36 -8.225 -11.003 -26.986 1.00 24.25 C ATOM 572 C PRO A 36 -7.207 -11.078 -28.126 1.00 74.10 C ATOM 573 O PRO A 36 -6.719 -12.157 -28.457 1.00 71.42 O ATOM 574 CB PRO A 36 -9.470 -11.835 -27.245 1.00 20.33 C ATOM 575 CG PRO A 36 -10.549 -10.851 -27.664 1.00 53.43 C ATOM 576 CD PRO A 36 -10.064 -9.452 -27.319 1.00 70.23 C ATOM 0 HA PRO A 36 -7.688 -11.375 -26.113 1.00 24.25 H new ATOM 0 HB2 PRO A 36 -9.291 -12.574 -28.026 1.00 20.33 H new ATOM 0 HB3 PRO A 36 -9.767 -12.383 -26.351 1.00 20.33 H new ATOM 0 HG2 PRO A 36 -10.747 -10.934 -28.733 1.00 53.43 H new ATOM 0 HG3 PRO A 36 -11.485 -11.068 -27.149 1.00 53.43 H new ATOM 0 HD2 PRO A 36 -10.069 -8.804 -28.195 1.00 70.23 H new ATOM 0 HD3 PRO A 36 -10.705 -8.983 -26.573 1.00 70.23 H new ATOM 584 N GLY A 37 -6.918 -9.917 -28.695 1.00 71.33 N ATOM 585 CA GLY A 37 -5.968 -9.838 -29.792 1.00 3.44 C ATOM 586 C GLY A 37 -4.633 -9.257 -29.319 1.00 53.34 C ATOM 587 O GLY A 37 -3.678 -9.182 -30.090 1.00 5.41 O ATOM 0 H GLY A 37 -7.325 -9.024 -28.417 1.00 71.33 H new ATOM 0 HA2 GLY A 37 -5.808 -10.831 -30.212 1.00 3.44 H new ATOM 0 HA3 GLY A 37 -6.377 -9.217 -30.589 1.00 3.44 H new ATOM 591 N THR A 38 -4.611 -8.860 -28.055 1.00 71.53 N ATOM 592 CA THR A 38 -3.410 -8.289 -27.471 1.00 42.53 C ATOM 593 C THR A 38 -3.089 -8.969 -26.139 1.00 3.30 C ATOM 594 O THR A 38 -3.644 -8.606 -25.103 1.00 74.41 O ATOM 595 CB THR A 38 -3.617 -6.778 -27.348 1.00 13.22 C ATOM 596 OG1 THR A 38 -4.992 -6.644 -26.999 1.00 55.53 O ATOM 597 CG2 THR A 38 -3.502 -6.059 -28.694 1.00 11.14 C ATOM 0 H THR A 38 -5.406 -8.923 -27.419 1.00 71.53 H new ATOM 0 HA THR A 38 -2.541 -8.462 -28.105 1.00 42.53 H new ATOM 0 HB THR A 38 -2.884 -6.367 -26.654 1.00 13.22 H new ATOM 0 HG1 THR A 38 -5.217 -7.294 -26.301 1.00 55.53 H new ATOM 0 HG21 THR A 38 -3.657 -4.990 -28.550 1.00 11.14 H new ATOM 0 HG22 THR A 38 -2.510 -6.228 -29.113 1.00 11.14 H new ATOM 0 HG23 THR A 38 -4.257 -6.446 -29.379 1.00 11.14 H new ATOM 605 N LYS A 39 -2.193 -9.943 -26.209 1.00 52.41 N ATOM 606 CA LYS A 39 -1.791 -10.677 -25.021 1.00 54.23 C ATOM 607 C LYS A 39 -0.429 -10.166 -24.548 1.00 61.42 C ATOM 608 O LYS A 39 0.217 -9.380 -25.238 1.00 42.35 O ATOM 609 CB LYS A 39 -1.826 -12.183 -25.285 1.00 60.44 C ATOM 610 CG LYS A 39 -0.703 -12.599 -26.238 1.00 52.12 C ATOM 611 CD LYS A 39 0.659 -12.530 -25.544 1.00 55.11 C ATOM 612 CE LYS A 39 1.595 -13.621 -26.065 1.00 64.51 C ATOM 613 NZ LYS A 39 0.905 -14.930 -26.086 1.00 71.41 N ATOM 0 H LYS A 39 -1.734 -10.241 -27.070 1.00 52.41 H new ATOM 0 HA LYS A 39 -2.496 -10.503 -24.208 1.00 54.23 H new ATOM 0 HB2 LYS A 39 -1.728 -12.723 -24.343 1.00 60.44 H new ATOM 0 HB3 LYS A 39 -2.790 -12.459 -25.711 1.00 60.44 H new ATOM 0 HG2 LYS A 39 -0.882 -13.613 -26.596 1.00 52.12 H new ATOM 0 HG3 LYS A 39 -0.703 -11.948 -27.112 1.00 52.12 H new ATOM 0 HD2 LYS A 39 1.107 -11.551 -25.711 1.00 55.11 H new ATOM 0 HD3 LYS A 39 0.529 -12.641 -24.468 1.00 55.11 H new ATOM 0 HE2 LYS A 39 1.936 -13.367 -27.069 1.00 64.51 H new ATOM 0 HE3 LYS A 39 2.481 -13.680 -25.433 1.00 64.51 H new ATOM 0 HZ1 LYS A 39 1.556 -15.671 -25.756 1.00 71.41 H new ATOM 0 HZ2 LYS A 39 0.075 -14.895 -25.461 1.00 71.41 H new ATOM 0 HZ3 LYS A 39 0.599 -15.146 -27.056 1.00 71.41 H new ATOM 627 N CYS A 40 -0.032 -10.635 -23.374 1.00 73.21 N ATOM 628 CA CYS A 40 1.242 -10.236 -22.801 1.00 32.14 C ATOM 629 C CYS A 40 2.353 -11.008 -23.515 1.00 40.43 C ATOM 630 O CYS A 40 2.608 -12.169 -23.202 1.00 34.42 O ATOM 631 CB CYS A 40 1.275 -10.458 -21.287 1.00 62.32 C ATOM 632 SG CYS A 40 -0.001 -9.543 -20.349 1.00 15.42 S ATOM 0 H CYS A 40 -0.570 -11.288 -22.804 1.00 73.21 H new ATOM 0 HA CYS A 40 1.391 -9.166 -22.949 1.00 32.14 H new ATOM 0 HB2 CYS A 40 1.158 -11.523 -21.088 1.00 62.32 H new ATOM 0 HB3 CYS A 40 2.257 -10.169 -20.913 1.00 62.32 H new ATOM 637 N CYS A 41 2.985 -10.330 -24.463 1.00 30.25 N ATOM 638 CA CYS A 41 4.063 -10.937 -25.224 1.00 61.53 C ATOM 639 C CYS A 41 5.337 -10.124 -24.987 1.00 12.14 C ATOM 640 O CYS A 41 5.269 -8.942 -24.652 1.00 63.14 O ATOM 641 CB CYS A 41 3.718 -11.037 -26.712 1.00 5.33 C ATOM 642 SG CYS A 41 2.386 -9.912 -27.268 1.00 4.24 S ATOM 0 H CYS A 41 2.771 -9.367 -24.721 1.00 30.25 H new ATOM 0 HA CYS A 41 4.219 -11.961 -24.884 1.00 61.53 H new ATOM 0 HB2 CYS A 41 4.616 -10.829 -27.294 1.00 5.33 H new ATOM 0 HB3 CYS A 41 3.424 -12.063 -26.934 1.00 5.33 H new ATOM 647 N LYS A 42 6.468 -10.789 -25.168 1.00 41.03 N ATOM 648 CA LYS A 42 7.755 -10.142 -24.978 1.00 23.32 C ATOM 649 C LYS A 42 7.783 -9.465 -23.606 1.00 71.11 C ATOM 650 O LYS A 42 6.994 -9.806 -22.726 1.00 0.52 O ATOM 651 CB LYS A 42 8.055 -9.192 -26.139 1.00 34.01 C ATOM 652 CG LYS A 42 7.906 -9.906 -27.484 1.00 53.10 C ATOM 653 CD LYS A 42 9.188 -10.655 -27.852 1.00 42.32 C ATOM 654 CE LYS A 42 10.363 -9.687 -28.007 1.00 51.22 C ATOM 655 NZ LYS A 42 11.402 -10.270 -28.885 1.00 41.53 N ATOM 0 H LYS A 42 6.520 -11.769 -25.444 1.00 41.03 H new ATOM 0 HA LYS A 42 8.557 -10.880 -24.986 1.00 23.32 H new ATOM 0 HB2 LYS A 42 7.378 -8.338 -26.099 1.00 34.01 H new ATOM 0 HB3 LYS A 42 9.068 -8.801 -26.041 1.00 34.01 H new ATOM 0 HG2 LYS A 42 7.072 -10.606 -27.438 1.00 53.10 H new ATOM 0 HG3 LYS A 42 7.669 -9.179 -28.261 1.00 53.10 H new ATOM 0 HD2 LYS A 42 9.418 -11.391 -27.081 1.00 42.32 H new ATOM 0 HD3 LYS A 42 9.039 -11.203 -28.782 1.00 42.32 H new ATOM 0 HE2 LYS A 42 10.012 -8.744 -28.426 1.00 51.22 H new ATOM 0 HE3 LYS A 42 10.789 -9.463 -27.029 1.00 51.22 H new ATOM 0 HZ1 LYS A 42 12.192 -9.600 -28.980 1.00 41.53 H new ATOM 0 HZ2 LYS A 42 11.749 -11.158 -28.470 1.00 41.53 H new ATOM 0 HZ3 LYS A 42 10.996 -10.461 -29.823 1.00 41.53 H new ATOM 669 N LYS A 43 8.699 -8.519 -23.467 1.00 44.43 N ATOM 670 CA LYS A 43 8.840 -7.791 -22.218 1.00 2.53 C ATOM 671 C LYS A 43 9.739 -8.585 -21.268 1.00 35.32 C ATOM 672 O LYS A 43 9.247 -9.298 -20.394 1.00 24.00 O ATOM 673 CB LYS A 43 7.466 -7.460 -21.632 1.00 73.52 C ATOM 674 CG LYS A 43 7.536 -6.228 -20.728 1.00 64.11 C ATOM 675 CD LYS A 43 6.918 -5.008 -21.414 1.00 61.44 C ATOM 676 CE LYS A 43 7.525 -3.711 -20.877 1.00 14.31 C ATOM 677 NZ LYS A 43 6.540 -2.608 -20.952 1.00 31.41 N ATOM 0 H LYS A 43 9.352 -8.239 -24.199 1.00 44.43 H new ATOM 0 HA LYS A 43 9.327 -6.831 -22.390 1.00 2.53 H new ATOM 0 HB2 LYS A 43 6.756 -7.283 -22.440 1.00 73.52 H new ATOM 0 HB3 LYS A 43 7.095 -8.312 -21.063 1.00 73.52 H new ATOM 0 HG2 LYS A 43 7.012 -6.428 -19.793 1.00 64.11 H new ATOM 0 HG3 LYS A 43 8.575 -6.019 -20.473 1.00 64.11 H new ATOM 0 HD2 LYS A 43 7.079 -5.071 -22.490 1.00 61.44 H new ATOM 0 HD3 LYS A 43 5.840 -5.003 -21.253 1.00 61.44 H new ATOM 0 HE2 LYS A 43 7.844 -3.852 -19.844 1.00 14.31 H new ATOM 0 HE3 LYS A 43 8.414 -3.453 -21.453 1.00 14.31 H new ATOM 0 HZ1 LYS A 43 6.968 -1.735 -20.584 1.00 31.41 H new ATOM 0 HZ2 LYS A 43 6.256 -2.463 -21.942 1.00 31.41 H new ATOM 0 HZ3 LYS A 43 5.704 -2.850 -20.383 1.00 31.41 H new ATOM 691 N PRO A 44 11.074 -8.432 -21.477 1.00 34.04 N ATOM 692 CA PRO A 44 12.045 -9.127 -20.649 1.00 41.12 C ATOM 693 C PRO A 44 12.152 -8.479 -19.267 1.00 73.12 C ATOM 694 O PRO A 44 13.026 -7.646 -19.034 1.00 22.20 O ATOM 695 CB PRO A 44 13.345 -9.068 -21.435 1.00 11.22 C ATOM 696 CG PRO A 44 13.169 -7.948 -22.448 1.00 22.03 C ATOM 697 CD PRO A 44 11.691 -7.596 -22.502 1.00 25.31 C ATOM 0 HA PRO A 44 11.763 -10.160 -20.447 1.00 41.12 H new ATOM 0 HB2 PRO A 44 14.191 -8.870 -20.777 1.00 11.22 H new ATOM 0 HB3 PRO A 44 13.544 -10.017 -21.933 1.00 11.22 H new ATOM 0 HG2 PRO A 44 13.758 -7.077 -22.161 1.00 22.03 H new ATOM 0 HG3 PRO A 44 13.523 -8.262 -23.430 1.00 22.03 H new ATOM 0 HD2 PRO A 44 11.528 -6.537 -22.300 1.00 25.31 H new ATOM 0 HD3 PRO A 44 11.271 -7.801 -23.487 1.00 25.31 H new TER 705 PRO A 44