USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=8 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 0:sc= -0.0355 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 175:sc= -0.88! (180deg=-1.95!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.026 X(o=-0.026,f=-0.019) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.639 K(o=-0.64,f=-1.8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 61:sc= 0.355 USER MOD Single : A 10 TYR OH : rot 10:sc= 0.0229 USER MOD Single : A 19 HIS : no HE2:sc= -15.2! C(o=-15!,f=-22!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.369 K(o=-0.37,f=-2.1!) USER MOD Single : A 32 THR OG1 : rot 39:sc= 0.104 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.0466 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 2.240 -4.704 1.483 1.00 51.10 N ATOM 2 CA GLY A 1 2.956 -5.764 0.793 1.00 14.04 C ATOM 3 C GLY A 1 3.042 -5.481 -0.708 1.00 14.12 C ATOM 4 O GLY A 1 3.970 -4.816 -1.166 1.00 30.44 O ATOM 0 H1 GLY A 1 2.195 -4.920 2.499 1.00 51.10 H new ATOM 0 H2 GLY A 1 2.736 -3.801 1.342 1.00 51.10 H new ATOM 0 H3 GLY A 1 1.275 -4.632 1.102 1.00 51.10 H new ATOM 0 HA2 GLY A 1 3.960 -5.859 1.207 1.00 14.04 H new ATOM 0 HA3 GLY A 1 2.452 -6.716 0.959 1.00 14.04 H new ATOM 8 N ILE A 2 2.061 -5.999 -1.432 1.00 61.34 N ATOM 9 CA ILE A 2 2.014 -5.811 -2.872 1.00 43.34 C ATOM 10 C ILE A 2 3.170 -6.575 -3.520 1.00 64.24 C ATOM 11 O ILE A 2 4.308 -6.108 -3.516 1.00 3.04 O ATOM 12 CB ILE A 2 1.993 -4.320 -3.217 1.00 71.21 C ATOM 13 CG1 ILE A 2 1.125 -3.541 -2.227 1.00 11.10 C ATOM 14 CG2 ILE A 2 1.551 -4.099 -4.665 1.00 13.40 C ATOM 15 CD1 ILE A 2 -0.343 -3.956 -2.340 1.00 33.43 C ATOM 0 H ILE A 2 1.292 -6.549 -1.048 1.00 61.34 H new ATOM 0 HA ILE A 2 1.091 -6.223 -3.280 1.00 43.34 H new ATOM 0 HB ILE A 2 3.008 -3.934 -3.128 1.00 71.21 H new ATOM 0 HG12 ILE A 2 1.479 -3.717 -1.211 1.00 11.10 H new ATOM 0 HG13 ILE A 2 1.220 -2.472 -2.417 1.00 11.10 H new ATOM 0 HG21 ILE A 2 1.545 -3.031 -4.885 1.00 13.40 H new ATOM 0 HG22 ILE A 2 2.244 -4.604 -5.338 1.00 13.40 H new ATOM 0 HG23 ILE A 2 0.549 -4.504 -4.805 1.00 13.40 H new ATOM 0 HD11 ILE A 2 -0.938 -3.387 -1.625 1.00 33.43 H new ATOM 0 HD12 ILE A 2 -0.701 -3.757 -3.350 1.00 33.43 H new ATOM 0 HD13 ILE A 2 -0.438 -5.020 -2.125 1.00 33.43 H new ATOM 27 N ILE A 3 2.839 -7.738 -4.062 1.00 52.24 N ATOM 28 CA ILE A 3 3.835 -8.572 -4.713 1.00 3.40 C ATOM 29 C ILE A 3 3.419 -8.818 -6.165 1.00 1.44 C ATOM 30 O ILE A 3 3.763 -8.039 -7.053 1.00 35.20 O ATOM 31 CB ILE A 3 4.065 -9.855 -3.913 1.00 33.40 C ATOM 32 CG1 ILE A 3 4.584 -9.541 -2.508 1.00 53.14 C ATOM 33 CG2 ILE A 3 4.991 -10.812 -4.666 1.00 24.33 C ATOM 34 CD1 ILE A 3 3.513 -9.824 -1.452 1.00 45.23 C ATOM 0 H ILE A 3 1.894 -8.123 -4.064 1.00 52.24 H new ATOM 0 HA ILE A 3 4.799 -8.064 -4.740 1.00 3.40 H new ATOM 0 HB ILE A 3 3.106 -10.360 -3.796 1.00 33.40 H new ATOM 0 HG12 ILE A 3 5.471 -10.140 -2.302 1.00 53.14 H new ATOM 0 HG13 ILE A 3 4.886 -8.495 -2.453 1.00 53.14 H new ATOM 0 HG21 ILE A 3 5.138 -11.716 -4.075 1.00 24.33 H new ATOM 0 HG22 ILE A 3 4.542 -11.074 -5.624 1.00 24.33 H new ATOM 0 HG23 ILE A 3 5.953 -10.329 -4.836 1.00 24.33 H new ATOM 0 HD11 ILE A 3 3.907 -9.593 -0.463 1.00 45.23 H new ATOM 0 HD12 ILE A 3 2.637 -9.205 -1.647 1.00 45.23 H new ATOM 0 HD13 ILE A 3 3.231 -10.876 -1.493 1.00 45.23 H new ATOM 46 N ASN A 4 2.685 -9.903 -6.360 1.00 64.24 N ATOM 47 CA ASN A 4 2.219 -10.262 -7.689 1.00 53.50 C ATOM 48 C ASN A 4 1.088 -9.317 -8.100 1.00 14.44 C ATOM 49 O ASN A 4 0.182 -9.048 -7.312 1.00 75.22 O ATOM 50 CB ASN A 4 1.673 -11.691 -7.714 1.00 44.34 C ATOM 51 CG ASN A 4 2.475 -12.567 -8.679 1.00 44.40 C ATOM 52 OD1 ASN A 4 2.596 -12.285 -9.860 1.00 75.21 O ATOM 53 ND2 ASN A 4 3.016 -13.641 -8.112 1.00 32.31 N ATOM 0 H ASN A 4 2.401 -10.545 -5.620 1.00 64.24 H new ATOM 0 HA ASN A 4 3.063 -10.186 -8.374 1.00 53.50 H new ATOM 0 HB2 ASN A 4 1.713 -12.117 -6.712 1.00 44.34 H new ATOM 0 HB3 ASN A 4 0.625 -11.679 -8.014 1.00 44.34 H new ATOM 0 HD21 ASN A 4 3.572 -14.288 -8.672 1.00 32.31 H new ATOM 0 HD22 ASN A 4 2.875 -13.818 -7.117 1.00 32.31 H new ATOM 60 N THR A 5 1.177 -8.838 -9.332 1.00 23.02 N ATOM 61 CA THR A 5 0.173 -7.929 -9.856 1.00 53.35 C ATOM 62 C THR A 5 -0.324 -8.412 -11.221 1.00 25.04 C ATOM 63 O THR A 5 -1.441 -8.912 -11.337 1.00 71.50 O ATOM 64 CB THR A 5 0.779 -6.525 -9.893 1.00 51.50 C ATOM 65 OG1 THR A 5 0.855 -6.144 -8.522 1.00 42.50 O ATOM 66 CG2 THR A 5 -0.167 -5.494 -10.514 1.00 22.31 C ATOM 0 H THR A 5 1.930 -9.063 -9.983 1.00 23.02 H new ATOM 0 HA THR A 5 -0.708 -7.902 -9.215 1.00 53.35 H new ATOM 0 HB THR A 5 1.712 -6.547 -10.457 1.00 51.50 H new ATOM 0 HG1 THR A 5 1.239 -5.245 -8.453 1.00 42.50 H new ATOM 0 HG21 THR A 5 0.312 -4.515 -10.516 1.00 22.31 H new ATOM 0 HG22 THR A 5 -0.401 -5.785 -11.538 1.00 22.31 H new ATOM 0 HG23 THR A 5 -1.087 -5.447 -9.931 1.00 22.31 H new ATOM 74 N LEU A 6 0.532 -8.245 -12.219 1.00 33.33 N ATOM 75 CA LEU A 6 0.194 -8.658 -13.570 1.00 62.33 C ATOM 76 C LEU A 6 -0.559 -9.989 -13.519 1.00 65.33 C ATOM 77 O LEU A 6 -0.043 -10.979 -13.002 1.00 45.12 O ATOM 78 CB LEU A 6 1.447 -8.693 -14.448 1.00 72.43 C ATOM 79 CG LEU A 6 2.103 -10.064 -14.626 1.00 71.13 C ATOM 80 CD1 LEU A 6 1.198 -11.006 -15.423 1.00 13.12 C ATOM 81 CD2 LEU A 6 3.489 -9.930 -15.259 1.00 64.33 C ATOM 0 H LEU A 6 1.458 -7.830 -12.119 1.00 33.33 H new ATOM 0 HA LEU A 6 -0.473 -7.932 -14.035 1.00 62.33 H new ATOM 0 HB2 LEU A 6 1.187 -8.306 -15.433 1.00 72.43 H new ATOM 0 HB3 LEU A 6 2.184 -8.012 -14.022 1.00 72.43 H new ATOM 0 HG LEU A 6 2.240 -10.507 -13.640 1.00 71.13 H new ATOM 0 HD11 LEU A 6 1.688 -11.973 -15.535 1.00 13.12 H new ATOM 0 HD12 LEU A 6 0.254 -11.137 -14.895 1.00 13.12 H new ATOM 0 HD13 LEU A 6 1.007 -10.580 -16.408 1.00 13.12 H new ATOM 0 HD21 LEU A 6 3.933 -10.919 -15.374 1.00 64.33 H new ATOM 0 HD22 LEU A 6 3.398 -9.456 -16.237 1.00 64.33 H new ATOM 0 HD23 LEU A 6 4.124 -9.319 -14.618 1.00 64.33 H new ATOM 93 N GLN A 7 -1.767 -9.971 -14.063 1.00 4.51 N ATOM 94 CA GLN A 7 -2.596 -11.164 -14.086 1.00 4.31 C ATOM 95 C GLN A 7 -2.843 -11.611 -15.528 1.00 42.41 C ATOM 96 O GLN A 7 -2.378 -12.672 -15.941 1.00 41.22 O ATOM 97 CB GLN A 7 -3.917 -10.928 -13.351 1.00 4.31 C ATOM 98 CG GLN A 7 -4.218 -12.074 -12.384 1.00 33.23 C ATOM 99 CD GLN A 7 -3.813 -11.707 -10.955 1.00 21.12 C ATOM 100 OE1 GLN A 7 -3.205 -10.681 -10.699 1.00 4.12 O ATOM 101 NE2 GLN A 7 -4.183 -12.600 -10.041 1.00 63.01 N ATOM 0 H GLN A 7 -2.192 -9.149 -14.491 1.00 4.51 H new ATOM 0 HA GLN A 7 -2.066 -11.961 -13.565 1.00 4.31 H new ATOM 0 HB2 GLN A 7 -3.869 -9.987 -12.802 1.00 4.31 H new ATOM 0 HB3 GLN A 7 -4.728 -10.835 -14.074 1.00 4.31 H new ATOM 0 HG2 GLN A 7 -5.282 -12.311 -12.415 1.00 33.23 H new ATOM 0 HG3 GLN A 7 -3.683 -12.970 -12.699 1.00 33.23 H new ATOM 0 HE21 GLN A 7 -4.690 -13.439 -10.323 1.00 63.01 H new ATOM 0 HE22 GLN A 7 -3.959 -12.446 -9.058 1.00 63.01 H new ATOM 110 N LYS A 8 -3.574 -10.778 -16.255 1.00 34.44 N ATOM 111 CA LYS A 8 -3.889 -11.075 -17.642 1.00 0.41 C ATOM 112 C LYS A 8 -4.905 -10.054 -18.159 1.00 33.51 C ATOM 113 O LYS A 8 -4.542 -9.113 -18.862 1.00 54.12 O ATOM 114 CB LYS A 8 -4.346 -12.527 -17.789 1.00 72.23 C ATOM 115 CG LYS A 8 -5.293 -12.922 -16.654 1.00 0.10 C ATOM 116 CD LYS A 8 -4.895 -14.271 -16.052 1.00 5.33 C ATOM 117 CE LYS A 8 -4.925 -14.219 -14.523 1.00 33.11 C ATOM 118 NZ LYS A 8 -5.812 -15.276 -13.986 1.00 64.14 N ATOM 0 H LYS A 8 -3.957 -9.898 -15.909 1.00 34.44 H new ATOM 0 HA LYS A 8 -2.998 -10.982 -18.264 1.00 0.41 H new ATOM 0 HB2 LYS A 8 -4.847 -12.659 -18.748 1.00 72.23 H new ATOM 0 HB3 LYS A 8 -3.478 -13.187 -17.790 1.00 72.23 H new ATOM 0 HG2 LYS A 8 -5.278 -12.155 -15.879 1.00 0.10 H new ATOM 0 HG3 LYS A 8 -6.315 -12.975 -17.030 1.00 0.10 H new ATOM 0 HD2 LYS A 8 -5.574 -15.046 -16.407 1.00 5.33 H new ATOM 0 HD3 LYS A 8 -3.896 -14.544 -16.391 1.00 5.33 H new ATOM 0 HE2 LYS A 8 -3.917 -14.347 -14.129 1.00 33.11 H new ATOM 0 HE3 LYS A 8 -5.274 -13.241 -14.193 1.00 33.11 H new ATOM 0 HZ1 LYS A 8 -5.821 -15.227 -12.947 1.00 64.14 H new ATOM 0 HZ2 LYS A 8 -6.777 -15.136 -14.348 1.00 64.14 H new ATOM 0 HZ3 LYS A 8 -5.462 -16.208 -14.285 1.00 64.14 H new ATOM 132 N TYR A 9 -6.158 -10.276 -17.790 1.00 74.31 N ATOM 133 CA TYR A 9 -7.230 -9.388 -18.208 1.00 21.12 C ATOM 134 C TYR A 9 -6.775 -7.927 -18.175 1.00 74.52 C ATOM 135 O TYR A 9 -7.277 -7.101 -18.935 1.00 42.43 O ATOM 136 CB TYR A 9 -8.358 -9.582 -17.192 1.00 41.44 C ATOM 137 CG TYR A 9 -8.062 -8.990 -15.813 1.00 44.20 C ATOM 138 CD1 TYR A 9 -6.924 -9.369 -15.129 1.00 52.12 C ATOM 139 CD2 TYR A 9 -8.932 -8.077 -15.252 1.00 44.14 C ATOM 140 CE1 TYR A 9 -6.645 -8.812 -13.831 1.00 14.11 C ATOM 141 CE2 TYR A 9 -8.653 -7.520 -13.954 1.00 42.11 C ATOM 142 CZ TYR A 9 -7.523 -7.915 -13.307 1.00 54.14 C ATOM 143 OH TYR A 9 -7.260 -7.389 -12.081 1.00 50.23 O ATOM 0 H TYR A 9 -6.455 -11.058 -17.206 1.00 74.31 H new ATOM 0 HA TYR A 9 -7.542 -9.615 -19.227 1.00 21.12 H new ATOM 0 HB2 TYR A 9 -9.268 -9.127 -17.584 1.00 41.44 H new ATOM 0 HB3 TYR A 9 -8.556 -10.648 -17.083 1.00 41.44 H new ATOM 0 HD1 TYR A 9 -6.243 -10.083 -15.568 1.00 52.12 H new ATOM 0 HD2 TYR A 9 -9.822 -7.780 -15.787 1.00 44.14 H new ATOM 0 HE1 TYR A 9 -5.758 -9.100 -13.286 1.00 14.11 H new ATOM 0 HE2 TYR A 9 -9.325 -6.805 -13.504 1.00 42.11 H new ATOM 0 HH TYR A 9 -6.411 -6.900 -12.110 1.00 50.23 H new ATOM 153 N TYR A 10 -5.831 -7.655 -17.287 1.00 41.31 N ATOM 154 CA TYR A 10 -5.303 -6.308 -17.145 1.00 72.34 C ATOM 155 C TYR A 10 -3.806 -6.336 -16.830 1.00 33.44 C ATOM 156 O TYR A 10 -3.233 -5.323 -16.432 1.00 61.24 O ATOM 157 CB TYR A 10 -6.050 -5.685 -15.964 1.00 42.25 C ATOM 158 CG TYR A 10 -5.335 -5.846 -14.621 1.00 42.24 C ATOM 159 CD1 TYR A 10 -4.617 -6.994 -14.355 1.00 32.21 C ATOM 160 CD2 TYR A 10 -5.408 -4.843 -13.676 1.00 45.34 C ATOM 161 CE1 TYR A 10 -3.944 -7.146 -13.091 1.00 13.31 C ATOM 162 CE2 TYR A 10 -4.735 -4.994 -12.412 1.00 64.24 C ATOM 163 CZ TYR A 10 -4.036 -6.138 -12.182 1.00 32.20 C ATOM 164 OH TYR A 10 -3.401 -6.281 -10.988 1.00 63.32 O ATOM 0 H TYR A 10 -5.418 -8.344 -16.658 1.00 41.31 H new ATOM 0 HA TYR A 10 -5.436 -5.744 -18.068 1.00 72.34 H new ATOM 0 HB2 TYR A 10 -6.198 -4.623 -16.160 1.00 42.25 H new ATOM 0 HB3 TYR A 10 -7.039 -6.137 -15.894 1.00 42.25 H new ATOM 0 HD1 TYR A 10 -4.560 -7.779 -15.095 1.00 32.21 H new ATOM 0 HD2 TYR A 10 -5.970 -3.945 -13.885 1.00 45.34 H new ATOM 0 HE1 TYR A 10 -3.379 -8.040 -12.870 1.00 13.31 H new ATOM 0 HE2 TYR A 10 -4.784 -4.217 -11.664 1.00 64.24 H new ATOM 0 HH TYR A 10 -2.817 -7.067 -11.020 1.00 63.32 H new ATOM 174 N CYS A 11 -3.216 -7.508 -17.018 1.00 52.51 N ATOM 175 CA CYS A 11 -1.797 -7.681 -16.758 1.00 51.03 C ATOM 176 C CYS A 11 -1.055 -6.464 -17.313 1.00 41.41 C ATOM 177 O CYS A 11 -1.252 -6.085 -18.467 1.00 5.13 O ATOM 178 CB CYS A 11 -1.270 -8.990 -17.350 1.00 44.41 C ATOM 179 SG CYS A 11 0.464 -8.925 -17.931 1.00 45.13 S ATOM 0 H CYS A 11 -3.695 -8.346 -17.347 1.00 52.51 H new ATOM 0 HA CYS A 11 -1.627 -7.750 -15.684 1.00 51.03 H new ATOM 0 HB2 CYS A 11 -1.357 -9.774 -16.598 1.00 44.41 H new ATOM 0 HB3 CYS A 11 -1.908 -9.278 -18.186 1.00 44.41 H new ATOM 184 N ARG A 12 -0.217 -5.884 -16.466 1.00 34.25 N ATOM 185 CA ARG A 12 0.555 -4.717 -16.857 1.00 22.44 C ATOM 186 C ARG A 12 -0.362 -3.503 -17.017 1.00 4.02 C ATOM 187 O ARG A 12 -1.483 -3.628 -17.506 1.00 15.15 O ATOM 188 CB ARG A 12 1.298 -4.964 -18.171 1.00 71.03 C ATOM 189 CG ARG A 12 2.725 -4.418 -18.105 1.00 45.54 C ATOM 190 CD ARG A 12 3.605 -5.288 -17.205 1.00 13.20 C ATOM 191 NE ARG A 12 4.957 -4.697 -17.095 1.00 63.41 N ATOM 192 CZ ARG A 12 5.895 -4.786 -18.048 1.00 23.00 C ATOM 193 NH1 ARG A 12 5.633 -5.441 -19.187 1.00 64.30 N ATOM 194 NH2 ARG A 12 7.095 -4.219 -17.862 1.00 23.33 N ATOM 0 H ARG A 12 -0.056 -6.201 -15.510 1.00 34.25 H new ATOM 0 HA ARG A 12 1.285 -4.523 -16.071 1.00 22.44 H new ATOM 0 HB2 ARG A 12 1.323 -6.033 -18.383 1.00 71.03 H new ATOM 0 HB3 ARG A 12 0.761 -4.489 -18.992 1.00 71.03 H new ATOM 0 HG2 ARG A 12 3.150 -4.380 -19.108 1.00 45.54 H new ATOM 0 HG3 ARG A 12 2.710 -3.396 -17.726 1.00 45.54 H new ATOM 0 HD2 ARG A 12 3.155 -5.374 -16.216 1.00 13.20 H new ATOM 0 HD3 ARG A 12 3.672 -6.296 -17.613 1.00 13.20 H new ATOM 0 HE ARG A 12 5.190 -4.190 -16.241 1.00 63.41 H new ATOM 0 HH11 ARG A 12 4.719 -5.872 -19.329 1.00 64.30 H new ATOM 0 HH12 ARG A 12 6.347 -5.509 -19.912 1.00 64.30 H new ATOM 0 HH21 ARG A 12 7.294 -3.720 -16.995 1.00 23.33 H new ATOM 0 HH22 ARG A 12 7.809 -4.287 -18.587 1.00 23.33 H new ATOM 208 N VAL A 13 0.150 -2.356 -16.596 1.00 0.32 N ATOM 209 CA VAL A 13 -0.609 -1.120 -16.686 1.00 42.25 C ATOM 210 C VAL A 13 0.356 0.054 -16.865 1.00 2.12 C ATOM 211 O VAL A 13 1.550 -0.073 -16.597 1.00 11.33 O ATOM 212 CB VAL A 13 -1.513 -0.970 -15.461 1.00 42.32 C ATOM 213 CG1 VAL A 13 -1.913 0.492 -15.251 1.00 20.11 C ATOM 214 CG2 VAL A 13 -2.748 -1.865 -15.578 1.00 61.12 C ATOM 0 H VAL A 13 1.081 -2.256 -16.192 1.00 0.32 H new ATOM 0 HA VAL A 13 -1.265 -1.137 -17.556 1.00 42.25 H new ATOM 0 HB VAL A 13 -0.948 -1.292 -14.586 1.00 42.32 H new ATOM 0 HG11 VAL A 13 -2.555 0.571 -14.374 1.00 20.11 H new ATOM 0 HG12 VAL A 13 -1.018 1.096 -15.101 1.00 20.11 H new ATOM 0 HG13 VAL A 13 -2.451 0.852 -16.128 1.00 20.11 H new ATOM 0 HG21 VAL A 13 -3.374 -1.739 -14.694 1.00 61.12 H new ATOM 0 HG22 VAL A 13 -3.315 -1.588 -16.467 1.00 61.12 H new ATOM 0 HG23 VAL A 13 -2.436 -2.907 -15.657 1.00 61.12 H new ATOM 224 N ARG A 14 -0.197 1.170 -17.316 1.00 51.04 N ATOM 225 CA ARG A 14 0.600 2.366 -17.534 1.00 34.42 C ATOM 226 C ARG A 14 1.595 2.140 -18.673 1.00 65.02 C ATOM 227 O ARG A 14 2.636 1.514 -18.478 1.00 71.40 O ATOM 228 CB ARG A 14 1.364 2.756 -16.267 1.00 61.32 C ATOM 229 CG ARG A 14 1.681 4.253 -16.257 1.00 63.55 C ATOM 230 CD ARG A 14 2.949 4.550 -17.061 1.00 70.52 C ATOM 231 NE ARG A 14 3.743 5.599 -16.385 1.00 12.44 N ATOM 232 CZ ARG A 14 3.328 6.862 -16.214 1.00 41.12 C ATOM 233 NH1 ARG A 14 2.126 7.240 -16.670 1.00 31.32 N ATOM 234 NH2 ARG A 14 4.116 7.747 -15.588 1.00 53.31 N ATOM 0 H ARG A 14 -1.188 1.272 -17.537 1.00 51.04 H new ATOM 0 HA ARG A 14 -0.081 3.175 -17.798 1.00 34.42 H new ATOM 0 HB2 ARG A 14 0.772 2.500 -15.388 1.00 61.32 H new ATOM 0 HB3 ARG A 14 2.290 2.184 -16.206 1.00 61.32 H new ATOM 0 HG2 ARG A 14 0.842 4.809 -16.676 1.00 63.55 H new ATOM 0 HG3 ARG A 14 1.809 4.595 -15.230 1.00 63.55 H new ATOM 0 HD2 ARG A 14 3.544 3.643 -17.165 1.00 70.52 H new ATOM 0 HD3 ARG A 14 2.684 4.875 -18.067 1.00 70.52 H new ATOM 0 HE ARG A 14 4.664 5.345 -16.027 1.00 12.44 H new ATOM 0 HH11 ARG A 14 1.527 6.567 -17.147 1.00 31.32 H new ATOM 0 HH12 ARG A 14 1.810 8.201 -16.540 1.00 31.32 H new ATOM 0 HH21 ARG A 14 5.031 7.459 -15.242 1.00 53.31 H new ATOM 0 HH22 ARG A 14 3.800 8.708 -15.458 1.00 53.31 H new ATOM 248 N GLY A 15 1.241 2.663 -19.838 1.00 65.30 N ATOM 249 CA GLY A 15 2.091 2.526 -21.009 1.00 2.12 C ATOM 250 C GLY A 15 1.456 1.593 -22.042 1.00 13.42 C ATOM 251 O GLY A 15 1.338 1.947 -23.214 1.00 5.40 O ATOM 0 H GLY A 15 0.377 3.182 -19.996 1.00 65.30 H new ATOM 0 HA2 GLY A 15 2.262 3.506 -21.455 1.00 2.12 H new ATOM 0 HA3 GLY A 15 3.065 2.137 -20.712 1.00 2.12 H new ATOM 255 N ALA A 16 1.062 0.420 -21.569 1.00 60.24 N ATOM 256 CA ALA A 16 0.441 -0.566 -22.437 1.00 64.44 C ATOM 257 C ALA A 16 0.295 -1.887 -21.679 1.00 20.01 C ATOM 258 O ALA A 16 1.275 -2.602 -21.476 1.00 30.14 O ATOM 259 CB ALA A 16 1.270 -0.716 -23.715 1.00 25.44 C ATOM 0 H ALA A 16 1.161 0.130 -20.596 1.00 60.24 H new ATOM 0 HA ALA A 16 -0.557 -0.243 -22.732 1.00 64.44 H new ATOM 0 HB1 ALA A 16 0.804 -1.456 -24.366 1.00 25.44 H new ATOM 0 HB2 ALA A 16 1.319 0.243 -24.232 1.00 25.44 H new ATOM 0 HB3 ALA A 16 2.278 -1.042 -23.459 1.00 25.44 H new ATOM 265 N ILE A 17 -0.936 -2.171 -21.281 1.00 14.41 N ATOM 266 CA ILE A 17 -1.224 -3.393 -20.549 1.00 43.41 C ATOM 267 C ILE A 17 -0.609 -4.582 -21.290 1.00 53.11 C ATOM 268 O ILE A 17 -0.182 -5.552 -20.667 1.00 21.51 O ATOM 269 CB ILE A 17 -2.728 -3.530 -20.306 1.00 21.34 C ATOM 270 CG1 ILE A 17 -3.476 -3.771 -21.618 1.00 52.24 C ATOM 271 CG2 ILE A 17 -3.274 -2.318 -19.548 1.00 41.05 C ATOM 272 CD1 ILE A 17 -4.561 -2.713 -21.833 1.00 63.20 C ATOM 0 H ILE A 17 -1.746 -1.575 -21.452 1.00 14.41 H new ATOM 0 HA ILE A 17 -0.767 -3.362 -19.560 1.00 43.41 H new ATOM 0 HB ILE A 17 -2.894 -4.404 -19.676 1.00 21.34 H new ATOM 0 HG12 ILE A 17 -2.773 -3.750 -22.451 1.00 52.24 H new ATOM 0 HG13 ILE A 17 -3.928 -4.763 -21.606 1.00 52.24 H new ATOM 0 HG21 ILE A 17 -4.345 -2.441 -19.388 1.00 41.05 H new ATOM 0 HG22 ILE A 17 -2.771 -2.234 -18.585 1.00 41.05 H new ATOM 0 HG23 ILE A 17 -3.095 -1.414 -20.130 1.00 41.05 H new ATOM 0 HD11 ILE A 17 -5.078 -2.907 -22.773 1.00 63.20 H new ATOM 0 HD12 ILE A 17 -5.276 -2.753 -21.011 1.00 63.20 H new ATOM 0 HD13 ILE A 17 -4.103 -1.724 -21.868 1.00 63.20 H new ATOM 284 N CYS A 18 -0.585 -4.467 -22.610 1.00 22.42 N ATOM 285 CA CYS A 18 -0.030 -5.521 -23.442 1.00 62.22 C ATOM 286 C CYS A 18 0.505 -4.887 -24.728 1.00 10.55 C ATOM 287 O CYS A 18 0.286 -3.702 -24.977 1.00 4.04 O ATOM 288 CB CYS A 18 -1.060 -6.615 -23.731 1.00 62.05 C ATOM 289 SG CYS A 18 -2.804 -6.102 -23.521 1.00 63.00 S ATOM 0 H CYS A 18 -0.941 -3.661 -23.123 1.00 22.42 H new ATOM 0 HA CYS A 18 0.787 -6.013 -22.913 1.00 62.22 H new ATOM 0 HB2 CYS A 18 -0.920 -6.966 -24.754 1.00 62.05 H new ATOM 0 HB3 CYS A 18 -0.864 -7.462 -23.074 1.00 62.05 H new ATOM 294 N HIS A 19 1.196 -5.703 -25.510 1.00 15.12 N ATOM 295 CA HIS A 19 1.763 -5.236 -26.763 1.00 63.13 C ATOM 296 C HIS A 19 0.783 -4.280 -27.446 1.00 2.10 C ATOM 297 O HIS A 19 -0.418 -4.541 -27.487 1.00 11.15 O ATOM 298 CB HIS A 19 2.158 -6.416 -27.654 1.00 30.04 C ATOM 299 CG HIS A 19 2.792 -6.012 -28.963 1.00 43.02 C ATOM 300 ND1 HIS A 19 2.235 -5.065 -29.805 1.00 64.44 N ATOM 301 CD2 HIS A 19 3.941 -6.435 -29.565 1.00 52.21 C ATOM 302 CE1 HIS A 19 3.021 -4.933 -30.864 1.00 22.32 C ATOM 303 NE2 HIS A 19 4.077 -5.783 -30.713 1.00 63.23 N ATOM 0 H HIS A 19 1.376 -6.685 -25.300 1.00 15.12 H new ATOM 0 HA HIS A 19 2.680 -4.681 -26.566 1.00 63.13 H new ATOM 0 HB2 HIS A 19 2.852 -7.054 -27.107 1.00 30.04 H new ATOM 0 HB3 HIS A 19 1.271 -7.014 -27.861 1.00 30.04 H new ATOM 0 HD1 HIS A 19 1.367 -4.555 -29.639 1.00 64.44 H new ATOM 0 HD2 HIS A 19 4.624 -7.175 -29.174 1.00 52.21 H new ATOM 0 HE1 HIS A 19 2.855 -4.269 -31.700 1.00 22.32 H new ATOM 312 N PRO A 20 1.347 -3.163 -27.979 1.00 62.34 N ATOM 313 CA PRO A 20 0.537 -2.167 -28.658 1.00 53.34 C ATOM 314 C PRO A 20 0.113 -2.657 -30.044 1.00 55.54 C ATOM 315 O PRO A 20 0.889 -3.310 -30.740 1.00 55.43 O ATOM 316 CB PRO A 20 1.406 -0.921 -28.709 1.00 12.31 C ATOM 317 CG PRO A 20 2.831 -1.397 -28.477 1.00 14.32 C ATOM 318 CD PRO A 20 2.766 -2.821 -27.950 1.00 63.14 C ATOM 0 HA PRO A 20 -0.400 -1.962 -28.139 1.00 53.34 H new ATOM 0 HB2 PRO A 20 1.314 -0.420 -29.672 1.00 12.31 H new ATOM 0 HB3 PRO A 20 1.105 -0.203 -27.946 1.00 12.31 H new ATOM 0 HG2 PRO A 20 3.402 -1.359 -29.405 1.00 14.32 H new ATOM 0 HG3 PRO A 20 3.339 -0.748 -27.763 1.00 14.32 H new ATOM 0 HD2 PRO A 20 3.350 -3.500 -28.571 1.00 63.14 H new ATOM 0 HD3 PRO A 20 3.169 -2.888 -26.939 1.00 63.14 H new ATOM 326 N VAL A 21 -1.118 -2.322 -30.404 1.00 70.10 N ATOM 327 CA VAL A 21 -1.655 -2.720 -31.695 1.00 3.45 C ATOM 328 C VAL A 21 -2.086 -4.186 -31.633 1.00 23.31 C ATOM 329 O VAL A 21 -3.258 -4.502 -31.834 1.00 4.43 O ATOM 330 CB VAL A 21 -0.629 -2.444 -32.795 1.00 44.25 C ATOM 331 CG1 VAL A 21 -1.296 -2.415 -34.172 1.00 3.10 C ATOM 332 CG2 VAL A 21 0.129 -1.142 -32.526 1.00 14.05 C ATOM 0 H VAL A 21 -1.759 -1.780 -29.824 1.00 70.10 H new ATOM 0 HA VAL A 21 -2.540 -2.132 -31.939 1.00 3.45 H new ATOM 0 HB VAL A 21 0.094 -3.259 -32.789 1.00 44.25 H new ATOM 0 HG11 VAL A 21 -0.544 -2.217 -34.936 1.00 3.10 H new ATOM 0 HG12 VAL A 21 -1.768 -3.378 -34.368 1.00 3.10 H new ATOM 0 HG13 VAL A 21 -2.051 -1.630 -34.194 1.00 3.10 H new ATOM 0 HG21 VAL A 21 0.852 -0.970 -33.324 1.00 14.05 H new ATOM 0 HG22 VAL A 21 -0.576 -0.311 -32.490 1.00 14.05 H new ATOM 0 HG23 VAL A 21 0.652 -1.216 -31.572 1.00 14.05 H new ATOM 342 N PHE A 22 -1.115 -5.044 -31.354 1.00 50.03 N ATOM 343 CA PHE A 22 -1.379 -6.470 -31.264 1.00 13.13 C ATOM 344 C PHE A 22 -0.288 -7.180 -30.460 1.00 43.04 C ATOM 345 O PHE A 22 0.373 -6.564 -29.626 1.00 25.43 O ATOM 346 CB PHE A 22 -1.381 -7.016 -32.693 1.00 33.12 C ATOM 347 CG PHE A 22 0.002 -7.419 -33.207 1.00 5.31 C ATOM 348 CD1 PHE A 22 1.112 -6.789 -32.736 1.00 64.41 C ATOM 349 CD2 PHE A 22 0.122 -8.406 -34.135 1.00 5.23 C ATOM 350 CE1 PHE A 22 2.397 -7.163 -33.213 1.00 55.03 C ATOM 351 CE2 PHE A 22 1.407 -8.779 -34.612 1.00 33.30 C ATOM 352 CZ PHE A 22 2.517 -8.150 -34.141 1.00 74.01 C ATOM 0 H PHE A 22 -0.144 -4.779 -31.187 1.00 50.03 H new ATOM 0 HA PHE A 22 -2.331 -6.641 -30.762 1.00 13.13 H new ATOM 0 HB2 PHE A 22 -2.041 -7.882 -32.739 1.00 33.12 H new ATOM 0 HB3 PHE A 22 -1.799 -6.261 -33.359 1.00 33.12 H new ATOM 0 HD1 PHE A 22 1.016 -6.005 -32.000 1.00 64.41 H new ATOM 0 HD2 PHE A 22 -0.759 -8.906 -34.509 1.00 5.23 H new ATOM 0 HE1 PHE A 22 3.278 -6.664 -32.839 1.00 55.03 H new ATOM 0 HE2 PHE A 22 1.503 -9.563 -35.349 1.00 33.30 H new ATOM 0 HZ PHE A 22 3.494 -8.434 -34.504 1.00 74.01 H new ATOM 362 N CYS A 23 -0.133 -8.466 -30.741 1.00 2.51 N ATOM 363 CA CYS A 23 0.867 -9.266 -30.055 1.00 3.11 C ATOM 364 C CYS A 23 1.398 -10.314 -31.035 1.00 21.44 C ATOM 365 O CYS A 23 0.621 -10.987 -31.711 1.00 3.31 O ATOM 366 CB CYS A 23 0.305 -9.905 -28.784 1.00 23.53 C ATOM 367 SG CYS A 23 1.364 -9.726 -27.302 1.00 31.12 S ATOM 0 H CYS A 23 -0.683 -8.973 -31.434 1.00 2.51 H new ATOM 0 HA CYS A 23 1.687 -8.627 -29.729 1.00 3.11 H new ATOM 0 HB2 CYS A 23 -0.669 -9.464 -28.573 1.00 23.53 H new ATOM 0 HB3 CYS A 23 0.141 -10.966 -28.970 1.00 23.53 H new ATOM 372 N PRO A 24 2.753 -10.424 -31.081 1.00 11.10 N ATOM 373 CA PRO A 24 3.397 -11.379 -31.967 1.00 34.14 C ATOM 374 C PRO A 24 3.265 -12.804 -31.425 1.00 4.01 C ATOM 375 O PRO A 24 2.304 -13.120 -30.726 1.00 31.02 O ATOM 376 CB PRO A 24 4.840 -10.912 -32.067 1.00 33.23 C ATOM 377 CG PRO A 24 5.064 -9.994 -30.876 1.00 42.13 C ATOM 378 CD PRO A 24 3.704 -9.644 -30.294 1.00 63.25 C ATOM 0 HA PRO A 24 2.936 -11.416 -32.954 1.00 34.14 H new ATOM 0 HB2 PRO A 24 5.527 -11.758 -32.043 1.00 33.23 H new ATOM 0 HB3 PRO A 24 5.016 -10.385 -33.005 1.00 33.23 H new ATOM 0 HG2 PRO A 24 5.685 -10.486 -30.127 1.00 42.13 H new ATOM 0 HG3 PRO A 24 5.591 -9.091 -31.184 1.00 42.13 H new ATOM 0 HD2 PRO A 24 3.648 -9.901 -29.236 1.00 63.25 H new ATOM 0 HD3 PRO A 24 3.502 -8.576 -30.374 1.00 63.25 H new ATOM 386 N ARG A 25 4.246 -13.626 -31.768 1.00 60.12 N ATOM 387 CA ARG A 25 4.252 -15.010 -31.325 1.00 3.11 C ATOM 388 C ARG A 25 5.652 -15.410 -30.853 1.00 14.42 C ATOM 389 O ARG A 25 6.637 -14.762 -31.203 1.00 22.24 O ATOM 390 CB ARG A 25 3.813 -15.950 -32.449 1.00 32.20 C ATOM 391 CG ARG A 25 2.345 -16.351 -32.286 1.00 41.22 C ATOM 392 CD ARG A 25 2.071 -17.705 -32.942 1.00 75.44 C ATOM 393 NE ARG A 25 1.754 -17.519 -34.376 1.00 15.52 N ATOM 394 CZ ARG A 25 0.536 -17.210 -34.842 1.00 12.52 C ATOM 395 NH1 ARG A 25 -0.487 -17.051 -33.991 1.00 1.23 N ATOM 396 NH2 ARG A 25 0.341 -17.059 -36.159 1.00 73.21 N ATOM 0 H ARG A 25 5.042 -13.360 -32.348 1.00 60.12 H new ATOM 0 HA ARG A 25 3.547 -15.097 -30.498 1.00 3.11 H new ATOM 0 HB2 ARG A 25 3.955 -15.462 -33.413 1.00 32.20 H new ATOM 0 HB3 ARG A 25 4.440 -16.842 -32.448 1.00 32.20 H new ATOM 0 HG2 ARG A 25 2.093 -16.398 -31.227 1.00 41.22 H new ATOM 0 HG3 ARG A 25 1.705 -15.590 -32.733 1.00 41.22 H new ATOM 0 HD2 ARG A 25 2.941 -18.353 -32.835 1.00 75.44 H new ATOM 0 HD3 ARG A 25 1.241 -18.200 -32.439 1.00 75.44 H new ATOM 0 HE ARG A 25 2.510 -17.633 -35.052 1.00 15.52 H new ATOM 0 HH11 ARG A 25 -0.339 -17.165 -32.988 1.00 1.23 H new ATOM 0 HH12 ARG A 25 -1.414 -16.816 -34.346 1.00 1.23 H new ATOM 0 HH21 ARG A 25 1.120 -17.179 -36.807 1.00 73.21 H new ATOM 0 HH22 ARG A 25 -0.586 -16.824 -36.514 1.00 73.21 H new ATOM 410 N ARG A 26 5.694 -16.474 -30.065 1.00 70.33 N ATOM 411 CA ARG A 26 6.956 -16.968 -29.542 1.00 22.04 C ATOM 412 C ARG A 26 7.422 -16.098 -28.372 1.00 62.42 C ATOM 413 O ARG A 26 8.285 -16.506 -27.596 1.00 31.20 O ATOM 414 CB ARG A 26 8.037 -16.976 -30.625 1.00 13.42 C ATOM 415 CG ARG A 26 8.723 -18.341 -30.705 1.00 3.42 C ATOM 416 CD ARG A 26 9.470 -18.656 -29.407 1.00 14.22 C ATOM 417 NE ARG A 26 8.680 -19.601 -28.586 1.00 2.01 N ATOM 418 CZ ARG A 26 8.918 -19.852 -27.291 1.00 42.43 C ATOM 419 NH1 ARG A 26 9.924 -19.229 -26.662 1.00 42.02 N ATOM 420 NH2 ARG A 26 8.150 -20.725 -26.626 1.00 1.03 N ATOM 0 H ARG A 26 4.874 -17.008 -29.776 1.00 70.33 H new ATOM 0 HA ARG A 26 6.795 -17.990 -29.199 1.00 22.04 H new ATOM 0 HB2 ARG A 26 7.592 -16.732 -31.590 1.00 13.42 H new ATOM 0 HB3 ARG A 26 8.777 -16.205 -30.411 1.00 13.42 H new ATOM 0 HG2 ARG A 26 7.980 -19.115 -30.898 1.00 3.42 H new ATOM 0 HG3 ARG A 26 9.421 -18.353 -31.542 1.00 3.42 H new ATOM 0 HD2 ARG A 26 10.446 -19.086 -29.634 1.00 14.22 H new ATOM 0 HD3 ARG A 26 9.649 -17.737 -28.848 1.00 14.22 H new ATOM 0 HE ARG A 26 7.906 -20.092 -29.034 1.00 2.01 H new ATOM 0 HH11 ARG A 26 10.508 -18.564 -27.169 1.00 42.02 H new ATOM 0 HH12 ARG A 26 10.105 -19.420 -25.677 1.00 42.02 H new ATOM 0 HH21 ARG A 26 7.384 -21.199 -27.105 1.00 1.03 H new ATOM 0 HH22 ARG A 26 8.331 -20.916 -25.641 1.00 1.03 H new ATOM 434 N TYR A 27 6.831 -14.916 -28.283 1.00 32.20 N ATOM 435 CA TYR A 27 7.175 -13.986 -27.221 1.00 54.43 C ATOM 436 C TYR A 27 7.269 -14.703 -25.873 1.00 2.40 C ATOM 437 O TYR A 27 8.294 -15.304 -25.556 1.00 44.12 O ATOM 438 CB TYR A 27 6.033 -12.969 -27.166 1.00 12.23 C ATOM 439 CG TYR A 27 4.660 -13.556 -27.499 1.00 71.10 C ATOM 440 CD1 TYR A 27 4.416 -14.899 -27.295 1.00 14.25 C ATOM 441 CD2 TYR A 27 3.666 -12.743 -28.004 1.00 54.12 C ATOM 442 CE1 TYR A 27 3.123 -15.452 -27.608 1.00 44.53 C ATOM 443 CE2 TYR A 27 2.373 -13.296 -28.318 1.00 5.41 C ATOM 444 CZ TYR A 27 2.166 -14.623 -28.104 1.00 41.35 C ATOM 445 OH TYR A 27 0.946 -15.145 -28.401 1.00 12.42 O ATOM 0 H TYR A 27 6.116 -14.581 -28.929 1.00 32.20 H new ATOM 0 HA TYR A 27 8.141 -13.520 -27.416 1.00 54.43 H new ATOM 0 HB2 TYR A 27 5.997 -12.532 -26.168 1.00 12.23 H new ATOM 0 HB3 TYR A 27 6.249 -12.158 -27.862 1.00 12.23 H new ATOM 0 HD1 TYR A 27 5.194 -15.535 -26.901 1.00 14.25 H new ATOM 0 HD2 TYR A 27 3.857 -11.692 -28.164 1.00 54.12 H new ATOM 0 HE1 TYR A 27 2.918 -16.501 -27.452 1.00 44.53 H new ATOM 0 HE2 TYR A 27 1.586 -12.671 -28.714 1.00 5.41 H new ATOM 0 HH TYR A 27 0.943 -16.104 -28.199 1.00 12.42 H new ATOM 455 N LYS A 28 6.186 -14.615 -25.115 1.00 70.21 N ATOM 456 CA LYS A 28 6.134 -15.248 -23.808 1.00 71.12 C ATOM 457 C LYS A 28 4.910 -14.736 -23.047 1.00 34.12 C ATOM 458 O LYS A 28 5.042 -13.962 -22.100 1.00 31.32 O ATOM 459 CB LYS A 28 7.453 -15.043 -23.061 1.00 20.14 C ATOM 460 CG LYS A 28 8.336 -16.289 -23.156 1.00 4.24 C ATOM 461 CD LYS A 28 9.811 -15.906 -23.296 1.00 50.15 C ATOM 462 CE LYS A 28 10.704 -16.865 -22.508 1.00 23.24 C ATOM 463 NZ LYS A 28 11.750 -17.439 -23.384 1.00 73.13 N ATOM 0 H LYS A 28 5.338 -14.115 -25.381 1.00 70.21 H new ATOM 0 HA LYS A 28 6.017 -16.327 -23.911 1.00 71.12 H new ATOM 0 HB2 LYS A 28 7.982 -14.186 -23.478 1.00 20.14 H new ATOM 0 HB3 LYS A 28 7.251 -14.815 -22.014 1.00 20.14 H new ATOM 0 HG2 LYS A 28 8.199 -16.905 -22.267 1.00 4.24 H new ATOM 0 HG3 LYS A 28 8.030 -16.892 -24.011 1.00 4.24 H new ATOM 0 HD2 LYS A 28 10.096 -15.920 -24.348 1.00 50.15 H new ATOM 0 HD3 LYS A 28 9.961 -14.887 -22.939 1.00 50.15 H new ATOM 0 HE2 LYS A 28 11.169 -16.337 -21.675 1.00 23.24 H new ATOM 0 HE3 LYS A 28 10.100 -17.665 -22.081 1.00 23.24 H new ATOM 0 HZ1 LYS A 28 12.347 -18.088 -22.832 1.00 73.13 H new ATOM 0 HZ2 LYS A 28 11.302 -17.960 -24.164 1.00 73.13 H new ATOM 0 HZ3 LYS A 28 12.337 -16.673 -23.771 1.00 73.13 H new ATOM 477 N GLN A 29 3.746 -15.189 -23.489 1.00 54.20 N ATOM 478 CA GLN A 29 2.499 -14.786 -22.861 1.00 74.21 C ATOM 479 C GLN A 29 2.704 -14.577 -21.359 1.00 73.14 C ATOM 480 O GLN A 29 3.114 -15.496 -20.652 1.00 11.35 O ATOM 481 CB GLN A 29 1.395 -15.812 -23.126 1.00 70.11 C ATOM 482 CG GLN A 29 0.097 -15.416 -22.419 1.00 60.23 C ATOM 483 CD GLN A 29 -0.261 -16.424 -21.325 1.00 61.02 C ATOM 484 OE1 GLN A 29 0.556 -17.216 -20.883 1.00 54.42 O ATOM 485 NE2 GLN A 29 -1.524 -16.351 -20.914 1.00 43.23 N ATOM 0 H GLN A 29 3.640 -15.831 -24.274 1.00 54.20 H new ATOM 0 HA GLN A 29 2.183 -13.840 -23.300 1.00 74.21 H new ATOM 0 HB2 GLN A 29 1.219 -15.893 -24.199 1.00 70.11 H new ATOM 0 HB3 GLN A 29 1.716 -16.795 -22.781 1.00 70.11 H new ATOM 0 HG2 GLN A 29 0.205 -14.423 -21.982 1.00 60.23 H new ATOM 0 HG3 GLN A 29 -0.714 -15.359 -23.145 1.00 60.23 H new ATOM 0 HE21 GLN A 29 -2.156 -15.664 -21.326 1.00 43.23 H new ATOM 0 HE22 GLN A 29 -1.861 -16.982 -20.186 1.00 43.23 H new ATOM 494 N ILE A 30 2.409 -13.363 -20.918 1.00 31.45 N ATOM 495 CA ILE A 30 2.556 -13.022 -19.513 1.00 31.12 C ATOM 496 C ILE A 30 1.177 -12.738 -18.914 1.00 53.04 C ATOM 497 O ILE A 30 0.935 -13.020 -17.742 1.00 12.12 O ATOM 498 CB ILE A 30 3.549 -11.871 -19.342 1.00 63.01 C ATOM 499 CG1 ILE A 30 4.954 -12.290 -19.779 1.00 64.13 C ATOM 500 CG2 ILE A 30 3.530 -11.338 -17.908 1.00 22.40 C ATOM 501 CD1 ILE A 30 5.289 -13.696 -19.276 1.00 11.31 C ATOM 0 H ILE A 30 2.069 -12.604 -21.508 1.00 31.45 H new ATOM 0 HA ILE A 30 2.978 -13.861 -18.960 1.00 31.12 H new ATOM 0 HB ILE A 30 3.239 -11.053 -19.993 1.00 63.01 H new ATOM 0 HG12 ILE A 30 5.024 -12.263 -20.866 1.00 64.13 H new ATOM 0 HG13 ILE A 30 5.685 -11.579 -19.395 1.00 64.13 H new ATOM 0 HG21 ILE A 30 4.245 -10.521 -17.814 1.00 22.40 H new ATOM 0 HG22 ILE A 30 2.531 -10.975 -17.668 1.00 22.40 H new ATOM 0 HG23 ILE A 30 3.801 -12.138 -17.219 1.00 22.40 H new ATOM 0 HD11 ILE A 30 6.293 -13.969 -19.601 1.00 11.31 H new ATOM 0 HD12 ILE A 30 5.242 -13.714 -18.187 1.00 11.31 H new ATOM 0 HD13 ILE A 30 4.570 -14.408 -19.681 1.00 11.31 H new ATOM 513 N GLY A 31 0.309 -12.183 -19.747 1.00 75.24 N ATOM 514 CA GLY A 31 -1.040 -11.858 -19.315 1.00 51.13 C ATOM 515 C GLY A 31 -1.846 -11.234 -20.457 1.00 31.24 C ATOM 516 O GLY A 31 -1.659 -10.064 -20.786 1.00 61.13 O ATOM 0 H GLY A 31 0.513 -11.950 -20.719 1.00 75.24 H new ATOM 0 HA2 GLY A 31 -1.540 -12.760 -18.963 1.00 51.13 H new ATOM 0 HA3 GLY A 31 -1.000 -11.167 -18.473 1.00 51.13 H new ATOM 520 N THR A 32 -2.726 -12.043 -21.028 1.00 63.43 N ATOM 521 CA THR A 32 -3.561 -11.586 -22.126 1.00 2.33 C ATOM 522 C THR A 32 -4.568 -10.545 -21.631 1.00 62.35 C ATOM 523 O THR A 32 -5.247 -10.761 -20.629 1.00 53.01 O ATOM 524 CB THR A 32 -4.217 -12.812 -22.763 1.00 53.35 C ATOM 525 OG1 THR A 32 -4.733 -13.545 -21.656 1.00 15.31 O ATOM 526 CG2 THR A 32 -3.197 -13.760 -23.395 1.00 64.51 C ATOM 0 H THR A 32 -2.879 -13.013 -20.751 1.00 63.43 H new ATOM 0 HA THR A 32 -2.970 -11.083 -22.891 1.00 2.33 H new ATOM 0 HB THR A 32 -4.930 -12.488 -23.521 1.00 53.35 H new ATOM 0 HG1 THR A 32 -5.103 -12.923 -20.996 1.00 15.31 H new ATOM 0 HG21 THR A 32 -3.716 -14.613 -23.833 1.00 64.51 H new ATOM 0 HG22 THR A 32 -2.644 -13.233 -24.173 1.00 64.51 H new ATOM 0 HG23 THR A 32 -2.503 -14.110 -22.631 1.00 64.51 H new ATOM 534 N CYS A 33 -4.632 -9.439 -22.358 1.00 21.03 N ATOM 535 CA CYS A 33 -5.544 -8.364 -22.006 1.00 34.53 C ATOM 536 C CYS A 33 -6.302 -7.945 -23.267 1.00 41.01 C ATOM 537 O CYS A 33 -6.128 -8.544 -24.328 1.00 14.45 O ATOM 538 CB CYS A 33 -4.810 -7.186 -21.363 1.00 22.42 C ATOM 539 SG CYS A 33 -3.001 -7.169 -21.636 1.00 45.32 S ATOM 0 H CYS A 33 -4.067 -9.264 -23.189 1.00 21.03 H new ATOM 0 HA CYS A 33 -6.253 -8.716 -21.257 1.00 34.53 H new ATOM 0 HB2 CYS A 33 -5.231 -6.258 -21.751 1.00 22.42 H new ATOM 0 HB3 CYS A 33 -5.001 -7.199 -20.290 1.00 22.42 H new ATOM 544 N GLY A 34 -7.126 -6.919 -23.110 1.00 62.34 N ATOM 545 CA GLY A 34 -7.910 -6.413 -24.224 1.00 14.24 C ATOM 546 C GLY A 34 -8.451 -7.560 -25.080 1.00 42.43 C ATOM 547 O GLY A 34 -9.233 -8.380 -24.603 1.00 60.32 O ATOM 0 H GLY A 34 -7.268 -6.425 -22.229 1.00 62.34 H new ATOM 0 HA2 GLY A 34 -8.739 -5.813 -23.847 1.00 14.24 H new ATOM 0 HA3 GLY A 34 -7.294 -5.756 -24.838 1.00 14.24 H new ATOM 551 N LEU A 35 -8.012 -7.579 -26.330 1.00 72.53 N ATOM 552 CA LEU A 35 -8.442 -8.612 -27.258 1.00 31.01 C ATOM 553 C LEU A 35 -7.457 -9.781 -27.205 1.00 22.40 C ATOM 554 O LEU A 35 -6.438 -9.709 -26.519 1.00 74.21 O ATOM 555 CB LEU A 35 -8.629 -8.029 -28.660 1.00 13.41 C ATOM 556 CG LEU A 35 -10.059 -8.040 -29.206 1.00 4.34 C ATOM 557 CD1 LEU A 35 -10.742 -6.690 -28.981 1.00 0.45 C ATOM 558 CD2 LEU A 35 -10.080 -8.455 -30.678 1.00 51.42 C ATOM 0 H LEU A 35 -7.363 -6.896 -26.722 1.00 72.53 H new ATOM 0 HA LEU A 35 -9.417 -9.003 -26.968 1.00 31.01 H new ATOM 0 HB2 LEU A 35 -8.271 -6.999 -28.654 1.00 13.41 H new ATOM 0 HB3 LEU A 35 -7.993 -8.584 -29.350 1.00 13.41 H new ATOM 0 HG LEU A 35 -10.630 -8.786 -28.653 1.00 4.34 H new ATOM 0 HD11 LEU A 35 -11.757 -6.725 -29.378 1.00 0.45 H new ATOM 0 HD12 LEU A 35 -10.777 -6.474 -27.913 1.00 0.45 H new ATOM 0 HD13 LEU A 35 -10.179 -5.908 -29.491 1.00 0.45 H new ATOM 0 HD21 LEU A 35 -11.108 -8.455 -31.041 1.00 51.42 H new ATOM 0 HD22 LEU A 35 -9.488 -7.751 -31.263 1.00 51.42 H new ATOM 0 HD23 LEU A 35 -9.659 -9.455 -30.780 1.00 51.42 H new ATOM 570 N PRO A 36 -7.804 -10.860 -27.958 1.00 4.32 N ATOM 571 CA PRO A 36 -6.962 -12.043 -28.003 1.00 45.20 C ATOM 572 C PRO A 36 -5.719 -11.799 -28.862 1.00 71.12 C ATOM 573 O PRO A 36 -4.903 -12.700 -29.050 1.00 31.24 O ATOM 574 CB PRO A 36 -7.857 -13.142 -28.551 1.00 63.14 C ATOM 575 CG PRO A 36 -9.020 -12.434 -29.226 1.00 72.24 C ATOM 576 CD PRO A 36 -9.002 -10.981 -28.783 1.00 11.43 C ATOM 0 HA PRO A 36 -6.570 -12.318 -27.024 1.00 45.20 H new ATOM 0 HB2 PRO A 36 -7.316 -13.769 -29.260 1.00 63.14 H new ATOM 0 HB3 PRO A 36 -8.208 -13.795 -27.752 1.00 63.14 H new ATOM 0 HG2 PRO A 36 -8.932 -12.504 -30.310 1.00 72.24 H new ATOM 0 HG3 PRO A 36 -9.964 -12.905 -28.952 1.00 72.24 H new ATOM 0 HD2 PRO A 36 -8.963 -10.307 -29.638 1.00 11.43 H new ATOM 0 HD3 PRO A 36 -9.899 -10.728 -28.218 1.00 11.43 H new ATOM 584 N GLY A 37 -5.615 -10.576 -29.361 1.00 64.32 N ATOM 585 CA GLY A 37 -4.485 -10.203 -30.196 1.00 14.42 C ATOM 586 C GLY A 37 -3.524 -9.284 -29.439 1.00 31.13 C ATOM 587 O GLY A 37 -2.496 -8.876 -29.977 1.00 21.41 O ATOM 0 H GLY A 37 -6.294 -9.831 -29.204 1.00 64.32 H new ATOM 0 HA2 GLY A 37 -3.957 -11.099 -30.521 1.00 14.42 H new ATOM 0 HA3 GLY A 37 -4.842 -9.700 -31.095 1.00 14.42 H new ATOM 591 N THR A 38 -3.893 -8.985 -28.202 1.00 22.23 N ATOM 592 CA THR A 38 -3.076 -8.122 -27.365 1.00 70.41 C ATOM 593 C THR A 38 -2.859 -8.761 -25.992 1.00 31.10 C ATOM 594 O THR A 38 -3.774 -8.801 -25.171 1.00 21.44 O ATOM 595 CB THR A 38 -3.752 -6.752 -27.298 1.00 11.52 C ATOM 596 OG1 THR A 38 -4.252 -6.546 -28.616 1.00 52.11 O ATOM 597 CG2 THR A 38 -2.749 -5.613 -27.098 1.00 33.30 C ATOM 0 H THR A 38 -4.747 -9.325 -27.759 1.00 22.23 H new ATOM 0 HA THR A 38 -2.080 -7.989 -27.787 1.00 70.41 H new ATOM 0 HB THR A 38 -4.477 -6.745 -26.484 1.00 11.52 H new ATOM 0 HG1 THR A 38 -4.708 -5.680 -28.661 1.00 52.11 H new ATOM 0 HG21 THR A 38 -3.281 -4.663 -27.057 1.00 33.30 H new ATOM 0 HG22 THR A 38 -2.207 -5.765 -26.165 1.00 33.30 H new ATOM 0 HG23 THR A 38 -2.044 -5.599 -27.929 1.00 33.30 H new ATOM 605 N LYS A 39 -1.643 -9.244 -25.785 1.00 70.41 N ATOM 606 CA LYS A 39 -1.294 -9.879 -24.526 1.00 32.35 C ATOM 607 C LYS A 39 0.057 -9.345 -24.047 1.00 2.10 C ATOM 608 O LYS A 39 0.765 -8.676 -24.798 1.00 3.21 O ATOM 609 CB LYS A 39 -1.340 -11.403 -24.663 1.00 5.54 C ATOM 610 CG LYS A 39 -0.643 -11.858 -25.947 1.00 35.43 C ATOM 611 CD LYS A 39 0.789 -12.314 -25.662 1.00 31.53 C ATOM 612 CE LYS A 39 0.823 -13.788 -25.250 1.00 4.53 C ATOM 613 NZ LYS A 39 -0.003 -14.602 -26.169 1.00 23.25 N ATOM 0 H LYS A 39 -0.887 -9.208 -26.469 1.00 70.41 H new ATOM 0 HA LYS A 39 -2.026 -9.629 -23.758 1.00 32.35 H new ATOM 0 HB2 LYS A 39 -0.859 -11.864 -23.800 1.00 5.54 H new ATOM 0 HB3 LYS A 39 -2.376 -11.740 -24.668 1.00 5.54 H new ATOM 0 HG2 LYS A 39 -1.205 -12.675 -26.400 1.00 35.43 H new ATOM 0 HG3 LYS A 39 -0.631 -11.041 -26.668 1.00 35.43 H new ATOM 0 HD2 LYS A 39 1.405 -12.166 -26.549 1.00 31.53 H new ATOM 0 HD3 LYS A 39 1.219 -11.701 -24.870 1.00 31.53 H new ATOM 0 HE2 LYS A 39 1.851 -14.150 -25.258 1.00 4.53 H new ATOM 0 HE3 LYS A 39 0.455 -13.895 -24.230 1.00 4.53 H new ATOM 0 HZ1 LYS A 39 0.098 -15.608 -25.927 1.00 23.25 H new ATOM 0 HZ2 LYS A 39 -1.001 -14.323 -26.078 1.00 23.25 H new ATOM 0 HZ3 LYS A 39 0.312 -14.448 -27.148 1.00 23.25 H new ATOM 627 N CYS A 40 0.374 -9.660 -22.800 1.00 21.22 N ATOM 628 CA CYS A 40 1.628 -9.220 -22.212 1.00 61.12 C ATOM 629 C CYS A 40 2.752 -10.099 -22.764 1.00 31.52 C ATOM 630 O CYS A 40 3.078 -11.133 -22.183 1.00 21.24 O ATOM 631 CB CYS A 40 1.578 -9.250 -20.683 1.00 73.53 C ATOM 632 SG CYS A 40 0.263 -8.218 -19.938 1.00 60.51 S ATOM 0 H CYS A 40 -0.216 -10.215 -22.180 1.00 21.22 H new ATOM 0 HA CYS A 40 1.814 -8.181 -22.483 1.00 61.12 H new ATOM 0 HB2 CYS A 40 1.439 -10.281 -20.358 1.00 73.53 H new ATOM 0 HB3 CYS A 40 2.542 -8.921 -20.295 1.00 73.53 H new ATOM 637 N CYS A 41 3.313 -9.657 -23.879 1.00 42.43 N ATOM 638 CA CYS A 41 4.394 -10.391 -24.516 1.00 13.51 C ATOM 639 C CYS A 41 5.660 -9.535 -24.448 1.00 65.32 C ATOM 640 O CYS A 41 5.595 -8.313 -24.565 1.00 41.43 O ATOM 641 CB CYS A 41 4.043 -10.779 -25.954 1.00 24.03 C ATOM 642 SG CYS A 41 2.965 -9.587 -26.830 1.00 24.55 S ATOM 0 H CYS A 41 3.040 -8.799 -24.359 1.00 42.43 H new ATOM 0 HA CYS A 41 4.562 -11.329 -23.987 1.00 13.51 H new ATOM 0 HB2 CYS A 41 4.967 -10.895 -26.520 1.00 24.03 H new ATOM 0 HB3 CYS A 41 3.551 -11.752 -25.943 1.00 24.03 H new ATOM 647 N LYS A 42 6.784 -10.212 -24.260 1.00 33.14 N ATOM 648 CA LYS A 42 8.064 -9.529 -24.175 1.00 74.50 C ATOM 649 C LYS A 42 8.421 -8.953 -25.547 1.00 31.15 C ATOM 650 O LYS A 42 7.789 -9.287 -26.548 1.00 25.11 O ATOM 651 CB LYS A 42 9.132 -10.463 -23.603 1.00 61.31 C ATOM 652 CG LYS A 42 9.226 -10.323 -22.082 1.00 74.33 C ATOM 653 CD LYS A 42 9.696 -11.629 -21.439 1.00 64.43 C ATOM 654 CE LYS A 42 9.789 -11.490 -19.919 1.00 13.35 C ATOM 655 NZ LYS A 42 11.158 -11.097 -19.516 1.00 53.33 N ATOM 0 H LYS A 42 6.835 -11.226 -24.164 1.00 33.14 H new ATOM 0 HA LYS A 42 8.004 -8.690 -23.482 1.00 74.50 H new ATOM 0 HB2 LYS A 42 8.895 -11.495 -23.863 1.00 61.31 H new ATOM 0 HB3 LYS A 42 10.098 -10.235 -24.053 1.00 61.31 H new ATOM 0 HG2 LYS A 42 9.918 -9.520 -21.829 1.00 74.33 H new ATOM 0 HG3 LYS A 42 8.253 -10.044 -21.678 1.00 74.33 H new ATOM 0 HD2 LYS A 42 9.005 -12.433 -21.692 1.00 64.43 H new ATOM 0 HD3 LYS A 42 10.670 -11.907 -21.842 1.00 64.43 H new ATOM 0 HE2 LYS A 42 9.074 -10.745 -19.572 1.00 13.35 H new ATOM 0 HE3 LYS A 42 9.521 -12.434 -19.445 1.00 13.35 H new ATOM 0 HZ1 LYS A 42 11.203 -11.007 -18.481 1.00 53.33 H new ATOM 0 HZ2 LYS A 42 11.834 -11.822 -19.830 1.00 53.33 H new ATOM 0 HZ3 LYS A 42 11.400 -10.185 -19.953 1.00 53.33 H new ATOM 669 N LYS A 43 9.432 -8.097 -25.548 1.00 23.21 N ATOM 670 CA LYS A 43 9.881 -7.471 -26.780 1.00 22.20 C ATOM 671 C LYS A 43 11.333 -7.016 -26.616 1.00 72.34 C ATOM 672 O LYS A 43 11.598 -5.830 -26.428 1.00 70.15 O ATOM 673 CB LYS A 43 8.927 -6.347 -27.188 1.00 72.25 C ATOM 674 CG LYS A 43 8.632 -5.421 -26.006 1.00 63.45 C ATOM 675 CD LYS A 43 8.034 -4.097 -26.484 1.00 12.44 C ATOM 676 CE LYS A 43 7.316 -3.376 -25.341 1.00 31.14 C ATOM 677 NZ LYS A 43 7.846 -2.004 -25.179 1.00 2.22 N ATOM 0 H LYS A 43 9.953 -7.822 -24.715 1.00 23.21 H new ATOM 0 HA LYS A 43 9.862 -8.188 -27.601 1.00 22.20 H new ATOM 0 HB2 LYS A 43 9.365 -5.772 -28.004 1.00 72.25 H new ATOM 0 HB3 LYS A 43 7.996 -6.773 -27.562 1.00 72.25 H new ATOM 0 HG2 LYS A 43 7.940 -5.910 -25.320 1.00 63.45 H new ATOM 0 HG3 LYS A 43 9.550 -5.230 -25.451 1.00 63.45 H new ATOM 0 HD2 LYS A 43 8.824 -3.460 -26.882 1.00 12.44 H new ATOM 0 HD3 LYS A 43 7.334 -4.283 -27.298 1.00 12.44 H new ATOM 0 HE2 LYS A 43 6.246 -3.337 -25.543 1.00 31.14 H new ATOM 0 HE3 LYS A 43 7.445 -3.934 -24.413 1.00 31.14 H new ATOM 0 HZ1 LYS A 43 7.348 -1.529 -24.399 1.00 2.22 H new ATOM 0 HZ2 LYS A 43 8.863 -2.048 -24.965 1.00 2.22 H new ATOM 0 HZ3 LYS A 43 7.701 -1.469 -26.059 1.00 2.22 H new ATOM 691 N PRO A 44 12.259 -8.009 -26.696 1.00 33.42 N ATOM 692 CA PRO A 44 13.677 -7.723 -26.559 1.00 34.33 C ATOM 693 C PRO A 44 14.227 -7.061 -27.823 1.00 63.44 C ATOM 694 O PRO A 44 13.537 -6.272 -28.466 1.00 73.33 O ATOM 695 CB PRO A 44 14.322 -9.067 -26.262 1.00 61.01 C ATOM 696 CG PRO A 44 13.317 -10.119 -26.702 1.00 53.33 C ATOM 697 CD PRO A 44 11.981 -9.426 -26.917 1.00 42.55 C ATOM 0 HA PRO A 44 13.888 -7.011 -25.761 1.00 34.33 H new ATOM 0 HB2 PRO A 44 15.263 -9.176 -26.801 1.00 61.01 H new ATOM 0 HB3 PRO A 44 14.550 -9.165 -25.201 1.00 61.01 H new ATOM 0 HG2 PRO A 44 13.648 -10.603 -27.621 1.00 53.33 H new ATOM 0 HG3 PRO A 44 13.225 -10.899 -25.946 1.00 53.33 H new ATOM 0 HD2 PRO A 44 11.600 -9.603 -27.923 1.00 42.55 H new ATOM 0 HD3 PRO A 44 11.227 -9.795 -26.222 1.00 42.55 H new TER 705 PRO A 44