USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=10 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.547 K(o=-0.55,f=-1.1) USER MOD Single : A 5 THR OG1 : rot 26:sc= 0.82 USER MOD Single : A 7 GLN : amide:sc=-0.00378 X(o=-0.0038,f=-0.053) USER MOD Single : A 8 LYS NZ :NH3+ -149:sc= -1.61! (180deg=-3.07!) USER MOD Single : A 9 TYR OH : rot 65:sc= 0.0134 USER MOD Single : A 10 TYR OH : rot 27:sc= 0.616 USER MOD Single : A 19 HIS : no HE2:sc= -15.8! C(o=-16!,f=-24!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -144:sc= -0.176 (180deg=-0.938) USER MOD Single : A 29 GLN : amide:sc= -0.0057 X(o=-0.0057,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0819 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 39 LYS NZ :NH3+ -124:sc= -6.51! (180deg=-9.9!) 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 -1.529 -0.863 -4.495 1.00 25.00 N ATOM 2 CA GLY A 1 -0.665 0.190 -3.988 1.00 64.41 C ATOM 3 C GLY A 1 0.803 -0.104 -4.308 1.00 54.41 C ATOM 4 O GLY A 1 1.482 0.713 -4.928 1.00 54.24 O ATOM 0 H1 GLY A 1 -2.519 -0.641 -4.266 1.00 25.00 H new ATOM 0 H2 GLY A 1 -1.420 -0.934 -5.527 1.00 25.00 H new ATOM 0 H3 GLY A 1 -1.267 -1.769 -4.056 1.00 25.00 H new ATOM 0 HA2 GLY A 1 -0.953 1.145 -4.428 1.00 64.41 H new ATOM 0 HA3 GLY A 1 -0.794 0.284 -2.910 1.00 64.41 H new ATOM 8 N ILE A 2 1.249 -1.272 -3.870 1.00 54.22 N ATOM 9 CA ILE A 2 2.623 -1.683 -4.102 1.00 52.13 C ATOM 10 C ILE A 2 2.672 -3.201 -4.289 1.00 51.31 C ATOM 11 O ILE A 2 1.794 -3.917 -3.811 1.00 31.31 O ATOM 12 CB ILE A 2 3.531 -1.171 -2.983 1.00 24.44 C ATOM 13 CG1 ILE A 2 3.226 -1.880 -1.662 1.00 31.44 C ATOM 14 CG2 ILE A 2 3.437 0.350 -2.852 1.00 11.12 C ATOM 15 CD1 ILE A 2 2.106 -1.166 -0.902 1.00 4.21 C ATOM 0 H ILE A 2 0.683 -1.947 -3.356 1.00 54.22 H new ATOM 0 HA ILE A 2 3.005 -1.236 -5.020 1.00 52.13 H new ATOM 0 HB ILE A 2 4.562 -1.408 -3.245 1.00 24.44 H new ATOM 0 HG12 ILE A 2 2.937 -2.913 -1.858 1.00 31.44 H new ATOM 0 HG13 ILE A 2 4.125 -1.912 -1.046 1.00 31.44 H new ATOM 0 HG21 ILE A 2 4.093 0.687 -2.049 1.00 11.12 H new ATOM 0 HG22 ILE A 2 3.742 0.815 -3.789 1.00 11.12 H new ATOM 0 HG23 ILE A 2 2.409 0.633 -2.624 1.00 11.12 H new ATOM 0 HD11 ILE A 2 1.909 -1.690 0.033 1.00 4.21 H new ATOM 0 HD12 ILE A 2 2.408 -0.141 -0.687 1.00 4.21 H new ATOM 0 HD13 ILE A 2 1.202 -1.157 -1.510 1.00 4.21 H new ATOM 27 N ILE A 3 3.707 -3.646 -4.986 1.00 3.14 N ATOM 28 CA ILE A 3 3.882 -5.065 -5.241 1.00 64.55 C ATOM 29 C ILE A 3 2.650 -5.603 -5.972 1.00 64.32 C ATOM 30 O ILE A 3 1.580 -5.730 -5.380 1.00 74.34 O ATOM 31 CB ILE A 3 4.200 -5.809 -3.943 1.00 3.15 C ATOM 32 CG1 ILE A 3 5.096 -4.965 -3.033 1.00 61.32 C ATOM 33 CG2 ILE A 3 4.808 -7.183 -4.232 1.00 5.32 C ATOM 34 CD1 ILE A 3 5.280 -5.635 -1.670 1.00 34.30 C ATOM 0 H ILE A 3 4.433 -3.049 -5.382 1.00 3.14 H new ATOM 0 HA ILE A 3 4.739 -5.231 -5.894 1.00 64.55 H new ATOM 0 HB ILE A 3 3.265 -5.978 -3.408 1.00 3.15 H new ATOM 0 HG12 ILE A 3 6.068 -4.821 -3.506 1.00 61.32 H new ATOM 0 HG13 ILE A 3 4.657 -3.976 -2.900 1.00 61.32 H new ATOM 0 HG21 ILE A 3 5.024 -7.690 -3.292 1.00 5.32 H new ATOM 0 HG22 ILE A 3 4.103 -7.778 -4.812 1.00 5.32 H new ATOM 0 HG23 ILE A 3 5.731 -7.061 -4.799 1.00 5.32 H new ATOM 0 HD11 ILE A 3 5.921 -5.015 -1.043 1.00 34.30 H new ATOM 0 HD12 ILE A 3 4.309 -5.755 -1.190 1.00 34.30 H new ATOM 0 HD13 ILE A 3 5.742 -6.613 -1.805 1.00 34.30 H new ATOM 46 N ASN A 4 2.843 -5.905 -7.248 1.00 3.12 N ATOM 47 CA ASN A 4 1.761 -6.426 -8.065 1.00 61.15 C ATOM 48 C ASN A 4 2.291 -7.564 -8.940 1.00 21.32 C ATOM 49 O ASN A 4 3.309 -7.412 -9.614 1.00 55.10 O ATOM 50 CB ASN A 4 1.198 -5.344 -8.989 1.00 12.15 C ATOM 51 CG ASN A 4 0.838 -4.083 -8.200 1.00 33.33 C ATOM 52 OD1 ASN A 4 0.342 -4.137 -7.086 1.00 52.03 O ATOM 53 ND2 ASN A 4 1.114 -2.949 -8.837 1.00 21.12 N ATOM 0 H ASN A 4 3.733 -5.799 -7.736 1.00 3.12 H new ATOM 0 HA ASN A 4 0.974 -6.777 -7.398 1.00 61.15 H new ATOM 0 HB2 ASN A 4 1.931 -5.100 -9.758 1.00 12.15 H new ATOM 0 HB3 ASN A 4 0.313 -5.722 -9.501 1.00 12.15 H new ATOM 0 HD21 ASN A 4 0.911 -2.053 -8.394 1.00 21.12 H new ATOM 0 HD22 ASN A 4 1.529 -2.975 -9.768 1.00 21.12 H new ATOM 60 N THR A 5 1.577 -8.680 -8.900 1.00 42.22 N ATOM 61 CA THR A 5 1.963 -9.843 -9.681 1.00 32.34 C ATOM 62 C THR A 5 1.166 -9.898 -10.986 1.00 3.14 C ATOM 63 O THR A 5 -0.048 -10.093 -10.968 1.00 60.33 O ATOM 64 CB THR A 5 1.778 -11.083 -8.803 1.00 61.25 C ATOM 65 OG1 THR A 5 0.370 -11.158 -8.600 1.00 13.41 O ATOM 66 CG2 THR A 5 2.349 -10.895 -7.396 1.00 74.33 C ATOM 0 H THR A 5 0.734 -8.803 -8.339 1.00 42.22 H new ATOM 0 HA THR A 5 3.010 -9.790 -9.979 1.00 32.34 H new ATOM 0 HB THR A 5 2.258 -11.939 -9.278 1.00 61.25 H new ATOM 0 HG1 THR A 5 -0.092 -10.727 -9.349 1.00 13.41 H new ATOM 0 HG21 THR A 5 2.191 -11.804 -6.815 1.00 74.33 H new ATOM 0 HG22 THR A 5 3.417 -10.687 -7.462 1.00 74.33 H new ATOM 0 HG23 THR A 5 1.846 -10.060 -6.908 1.00 74.33 H new ATOM 74 N LEU A 6 1.882 -9.722 -12.086 1.00 44.14 N ATOM 75 CA LEU A 6 1.258 -9.749 -13.398 1.00 14.31 C ATOM 76 C LEU A 6 0.201 -10.854 -13.432 1.00 74.30 C ATOM 77 O LEU A 6 0.461 -11.980 -13.011 1.00 61.32 O ATOM 78 CB LEU A 6 2.318 -9.877 -14.494 1.00 34.32 C ATOM 79 CG LEU A 6 2.963 -11.257 -14.645 1.00 15.44 C ATOM 80 CD1 LEU A 6 3.466 -11.777 -13.297 1.00 2.52 C ATOM 81 CD2 LEU A 6 2.002 -12.240 -15.316 1.00 22.41 C ATOM 0 H LEU A 6 2.889 -9.560 -12.096 1.00 44.14 H new ATOM 0 HA LEU A 6 0.743 -8.809 -13.594 1.00 14.31 H new ATOM 0 HB2 LEU A 6 1.863 -9.604 -15.446 1.00 34.32 H new ATOM 0 HB3 LEU A 6 3.105 -9.149 -14.297 1.00 34.32 H new ATOM 0 HG LEU A 6 3.831 -11.159 -15.297 1.00 15.44 H new ATOM 0 HD11 LEU A 6 3.920 -12.759 -13.432 1.00 2.52 H new ATOM 0 HD12 LEU A 6 4.207 -11.087 -12.895 1.00 2.52 H new ATOM 0 HD13 LEU A 6 2.630 -11.856 -12.603 1.00 2.52 H new ATOM 0 HD21 LEU A 6 2.484 -13.213 -15.411 1.00 22.41 H new ATOM 0 HD22 LEU A 6 1.101 -12.339 -14.710 1.00 22.41 H new ATOM 0 HD23 LEU A 6 1.734 -11.869 -16.305 1.00 22.41 H new ATOM 93 N GLN A 7 -0.970 -10.494 -13.937 1.00 32.21 N ATOM 94 CA GLN A 7 -2.068 -11.442 -14.031 1.00 42.44 C ATOM 95 C GLN A 7 -2.434 -11.686 -15.497 1.00 2.42 C ATOM 96 O GLN A 7 -2.400 -12.821 -15.968 1.00 62.30 O ATOM 97 CB GLN A 7 -3.282 -10.956 -13.237 1.00 5.32 C ATOM 98 CG GLN A 7 -2.962 -10.875 -11.743 1.00 11.33 C ATOM 99 CD GLN A 7 -3.807 -11.871 -10.947 1.00 34.15 C ATOM 100 OE1 GLN A 7 -5.025 -11.892 -11.023 1.00 1.34 O ATOM 101 NE2 GLN A 7 -3.096 -12.694 -10.181 1.00 0.52 N ATOM 0 H GLN A 7 -1.183 -9.559 -14.285 1.00 32.21 H new ATOM 0 HA GLN A 7 -1.745 -12.387 -13.595 1.00 42.44 H new ATOM 0 HB2 GLN A 7 -3.590 -9.976 -13.600 1.00 5.32 H new ATOM 0 HB3 GLN A 7 -4.121 -11.633 -13.397 1.00 5.32 H new ATOM 0 HG2 GLN A 7 -1.904 -11.081 -11.582 1.00 11.33 H new ATOM 0 HG3 GLN A 7 -3.149 -9.864 -11.382 1.00 11.33 H new ATOM 0 HE21 GLN A 7 -2.079 -12.623 -10.164 1.00 0.52 H new ATOM 0 HE22 GLN A 7 -3.568 -13.396 -9.611 1.00 0.52 H new ATOM 110 N LYS A 8 -2.775 -10.601 -16.177 1.00 14.03 N ATOM 111 CA LYS A 8 -3.147 -10.683 -17.579 1.00 14.00 C ATOM 112 C LYS A 8 -3.647 -9.316 -18.050 1.00 54.12 C ATOM 113 O LYS A 8 -2.889 -8.540 -18.629 1.00 53.54 O ATOM 114 CB LYS A 8 -4.152 -11.815 -17.802 1.00 22.44 C ATOM 115 CG LYS A 8 -5.069 -11.981 -16.588 1.00 53.13 C ATOM 116 CD LYS A 8 -6.541 -11.885 -16.997 1.00 3.45 C ATOM 117 CE LYS A 8 -7.325 -11.010 -16.017 1.00 13.51 C ATOM 118 NZ LYS A 8 -8.525 -10.443 -16.674 1.00 23.42 N ATOM 0 H LYS A 8 -2.801 -9.661 -15.783 1.00 14.03 H new ATOM 0 HA LYS A 8 -2.279 -10.934 -18.189 1.00 14.00 H new ATOM 0 HB2 LYS A 8 -4.751 -11.605 -18.688 1.00 22.44 H new ATOM 0 HB3 LYS A 8 -3.619 -12.747 -17.990 1.00 22.44 H new ATOM 0 HG2 LYS A 8 -4.881 -12.945 -16.115 1.00 53.13 H new ATOM 0 HG3 LYS A 8 -4.842 -11.213 -15.848 1.00 53.13 H new ATOM 0 HD2 LYS A 8 -6.617 -11.470 -18.002 1.00 3.45 H new ATOM 0 HD3 LYS A 8 -6.979 -12.883 -17.030 1.00 3.45 H new ATOM 0 HE2 LYS A 8 -7.622 -11.601 -15.151 1.00 13.51 H new ATOM 0 HE3 LYS A 8 -6.689 -10.204 -15.650 1.00 13.51 H new ATOM 0 HZ1 LYS A 8 -8.743 -9.515 -16.258 1.00 23.42 H new ATOM 0 HZ2 LYS A 8 -8.344 -10.332 -17.692 1.00 23.42 H new ATOM 0 HZ3 LYS A 8 -9.333 -11.083 -16.534 1.00 23.42 H new ATOM 132 N TYR A 9 -4.921 -9.063 -17.784 1.00 64.34 N ATOM 133 CA TYR A 9 -5.531 -7.803 -18.174 1.00 62.50 C ATOM 134 C TYR A 9 -4.601 -6.627 -17.871 1.00 43.13 C ATOM 135 O TYR A 9 -4.725 -5.562 -18.473 1.00 53.44 O ATOM 136 CB TYR A 9 -6.797 -7.668 -17.326 1.00 72.42 C ATOM 137 CG TYR A 9 -6.529 -7.350 -15.854 1.00 13.20 C ATOM 138 CD1 TYR A 9 -5.558 -8.045 -15.163 1.00 64.31 C ATOM 139 CD2 TYR A 9 -7.259 -6.367 -15.217 1.00 31.14 C ATOM 140 CE1 TYR A 9 -5.305 -7.745 -13.777 1.00 75.54 C ATOM 141 CE2 TYR A 9 -7.007 -6.067 -13.831 1.00 20.30 C ATOM 142 CZ TYR A 9 -6.043 -6.771 -13.180 1.00 24.32 C ATOM 143 OH TYR A 9 -5.804 -6.488 -11.871 1.00 74.21 O ATOM 0 H TYR A 9 -5.547 -9.709 -17.303 1.00 64.34 H new ATOM 0 HA TYR A 9 -5.741 -7.793 -19.244 1.00 62.50 H new ATOM 0 HB2 TYR A 9 -7.423 -6.882 -17.749 1.00 72.42 H new ATOM 0 HB3 TYR A 9 -7.365 -8.596 -17.389 1.00 72.42 H new ATOM 0 HD1 TYR A 9 -4.987 -8.814 -15.662 1.00 64.31 H new ATOM 0 HD2 TYR A 9 -8.019 -5.823 -15.758 1.00 31.14 H new ATOM 0 HE1 TYR A 9 -4.547 -8.281 -13.225 1.00 75.54 H new ATOM 0 HE2 TYR A 9 -7.571 -5.300 -13.320 1.00 20.30 H new ATOM 0 HH TYR A 9 -4.899 -6.126 -11.775 1.00 74.21 H new ATOM 153 N TYR A 10 -3.689 -6.859 -16.938 1.00 72.43 N ATOM 154 CA TYR A 10 -2.739 -5.832 -16.548 1.00 65.03 C ATOM 155 C TYR A 10 -1.374 -6.443 -16.223 1.00 10.25 C ATOM 156 O TYR A 10 -0.538 -5.801 -15.589 1.00 2.30 O ATOM 157 CB TYR A 10 -3.310 -5.187 -15.284 1.00 40.32 C ATOM 158 CG TYR A 10 -2.842 -5.844 -13.984 1.00 51.32 C ATOM 159 CD1 TYR A 10 -2.608 -7.203 -13.943 1.00 62.34 C ATOM 160 CD2 TYR A 10 -2.654 -5.077 -12.852 1.00 53.02 C ATOM 161 CE1 TYR A 10 -2.167 -7.822 -12.720 1.00 14.32 C ATOM 162 CE2 TYR A 10 -2.214 -5.695 -11.629 1.00 21.34 C ATOM 163 CZ TYR A 10 -1.992 -7.037 -11.623 1.00 31.22 C ATOM 164 OH TYR A 10 -1.576 -7.621 -10.467 1.00 72.22 O ATOM 0 H TYR A 10 -3.588 -7.744 -16.441 1.00 72.43 H new ATOM 0 HA TYR A 10 -2.597 -5.114 -17.356 1.00 65.03 H new ATOM 0 HB2 TYR A 10 -3.030 -4.134 -15.268 1.00 40.32 H new ATOM 0 HB3 TYR A 10 -4.398 -5.227 -15.328 1.00 40.32 H new ATOM 0 HD1 TYR A 10 -2.756 -7.803 -14.829 1.00 62.34 H new ATOM 0 HD2 TYR A 10 -2.837 -4.013 -12.884 1.00 53.02 H new ATOM 0 HE1 TYR A 10 -1.980 -8.885 -12.675 1.00 14.32 H new ATOM 0 HE2 TYR A 10 -2.063 -5.106 -10.736 1.00 21.34 H new ATOM 0 HH TYR A 10 -1.062 -8.429 -10.675 1.00 72.22 H new ATOM 174 N CYS A 11 -1.191 -7.676 -16.671 1.00 33.24 N ATOM 175 CA CYS A 11 0.057 -8.381 -16.435 1.00 4.23 C ATOM 176 C CYS A 11 1.212 -7.413 -16.700 1.00 25.22 C ATOM 177 O CYS A 11 2.170 -7.358 -15.930 1.00 21.52 O ATOM 178 CB CYS A 11 0.164 -9.645 -17.290 1.00 51.22 C ATOM 179 SG CYS A 11 1.728 -9.809 -18.225 1.00 43.14 S ATOM 0 H CYS A 11 -1.887 -8.205 -17.197 1.00 33.24 H new ATOM 0 HA CYS A 11 0.097 -8.719 -15.399 1.00 4.23 H new ATOM 0 HB2 CYS A 11 0.051 -10.515 -16.643 1.00 51.22 H new ATOM 0 HB3 CYS A 11 -0.668 -9.662 -17.995 1.00 51.22 H new ATOM 184 N ARG A 12 1.084 -6.674 -17.792 1.00 2.13 N ATOM 185 CA ARG A 12 2.106 -5.711 -18.168 1.00 34.21 C ATOM 186 C ARG A 12 1.884 -4.388 -17.433 1.00 54.54 C ATOM 187 O ARG A 12 1.280 -3.465 -17.979 1.00 3.45 O ATOM 188 CB ARG A 12 2.094 -5.457 -19.677 1.00 22.54 C ATOM 189 CG ARG A 12 3.512 -5.500 -20.250 1.00 71.45 C ATOM 190 CD ARG A 12 3.896 -4.153 -20.864 1.00 51.45 C ATOM 191 NE ARG A 12 4.892 -4.352 -21.941 1.00 75.21 N ATOM 192 CZ ARG A 12 4.584 -4.744 -23.185 1.00 43.01 C ATOM 193 NH1 ARG A 12 3.308 -4.981 -23.517 1.00 51.41 N ATOM 194 NH2 ARG A 12 5.554 -4.899 -24.097 1.00 73.24 N ATOM 0 H ARG A 12 0.288 -6.722 -18.429 1.00 2.13 H new ATOM 0 HA ARG A 12 3.074 -6.128 -17.889 1.00 34.21 H new ATOM 0 HB2 ARG A 12 1.475 -6.206 -20.171 1.00 22.54 H new ATOM 0 HB3 ARG A 12 1.644 -4.486 -19.883 1.00 22.54 H new ATOM 0 HG2 ARG A 12 4.219 -5.759 -19.462 1.00 71.45 H new ATOM 0 HG3 ARG A 12 3.579 -6.281 -21.007 1.00 71.45 H new ATOM 0 HD2 ARG A 12 3.010 -3.661 -21.264 1.00 51.45 H new ATOM 0 HD3 ARG A 12 4.306 -3.497 -20.095 1.00 51.45 H new ATOM 0 HE ARG A 12 5.873 -4.180 -21.723 1.00 75.21 H new ATOM 0 HH11 ARG A 12 2.570 -4.863 -22.823 1.00 51.41 H new ATOM 0 HH12 ARG A 12 3.074 -5.279 -24.464 1.00 51.41 H new ATOM 0 HH21 ARG A 12 6.526 -4.719 -23.844 1.00 73.24 H new ATOM 0 HH22 ARG A 12 5.321 -5.197 -25.044 1.00 73.24 H new ATOM 208 N VAL A 13 2.383 -4.337 -16.207 1.00 43.23 N ATOM 209 CA VAL A 13 2.247 -3.141 -15.393 1.00 22.45 C ATOM 210 C VAL A 13 0.846 -2.557 -15.582 1.00 31.20 C ATOM 211 O VAL A 13 -0.062 -3.248 -16.042 1.00 64.25 O ATOM 212 CB VAL A 13 3.360 -2.148 -15.731 1.00 41.44 C ATOM 213 CG1 VAL A 13 2.899 -1.149 -16.795 1.00 35.40 C ATOM 214 CG2 VAL A 13 3.850 -1.424 -14.476 1.00 13.35 C ATOM 0 H VAL A 13 2.882 -5.105 -15.757 1.00 43.23 H new ATOM 0 HA VAL A 13 2.358 -3.384 -14.336 1.00 22.45 H new ATOM 0 HB VAL A 13 4.198 -2.712 -16.141 1.00 41.44 H new ATOM 0 HG11 VAL A 13 3.709 -0.454 -17.017 1.00 35.40 H new ATOM 0 HG12 VAL A 13 2.622 -1.686 -17.702 1.00 35.40 H new ATOM 0 HG13 VAL A 13 2.037 -0.595 -16.424 1.00 35.40 H new ATOM 0 HG21 VAL A 13 4.641 -0.724 -14.745 1.00 13.35 H new ATOM 0 HG22 VAL A 13 3.022 -0.879 -14.024 1.00 13.35 H new ATOM 0 HG23 VAL A 13 4.237 -2.152 -13.763 1.00 13.35 H new ATOM 224 N ARG A 14 0.713 -1.290 -15.217 1.00 64.42 N ATOM 225 CA ARG A 14 -0.562 -0.605 -15.341 1.00 71.42 C ATOM 226 C ARG A 14 -0.582 0.255 -16.606 1.00 62.24 C ATOM 227 O ARG A 14 0.378 0.969 -16.891 1.00 4.03 O ATOM 228 CB ARG A 14 -0.831 0.283 -14.125 1.00 23.23 C ATOM 229 CG ARG A 14 -1.294 -0.551 -12.928 1.00 62.25 C ATOM 230 CD ARG A 14 -1.617 0.342 -11.729 1.00 54.44 C ATOM 231 NE ARG A 14 -2.576 -0.341 -10.833 1.00 23.44 N ATOM 232 CZ ARG A 14 -3.163 0.240 -9.778 1.00 35.30 C ATOM 233 NH1 ARG A 14 -2.895 1.518 -9.481 1.00 45.44 N ATOM 234 NH2 ARG A 14 -4.020 -0.458 -9.020 1.00 13.03 N ATOM 0 H ARG A 14 1.468 -0.720 -14.835 1.00 64.42 H new ATOM 0 HA ARG A 14 -1.341 -1.365 -15.401 1.00 71.42 H new ATOM 0 HB2 ARG A 14 0.074 0.831 -13.863 1.00 23.23 H new ATOM 0 HB3 ARG A 14 -1.591 1.024 -14.372 1.00 23.23 H new ATOM 0 HG2 ARG A 14 -2.176 -1.130 -13.203 1.00 62.25 H new ATOM 0 HG3 ARG A 14 -0.517 -1.265 -12.655 1.00 62.25 H new ATOM 0 HD2 ARG A 14 -0.703 0.578 -11.184 1.00 54.44 H new ATOM 0 HD3 ARG A 14 -2.037 1.287 -12.072 1.00 54.44 H new ATOM 0 HE ARG A 14 -2.805 -1.315 -11.031 1.00 23.44 H new ATOM 0 HH11 ARG A 14 -2.244 2.050 -10.058 1.00 45.44 H new ATOM 0 HH12 ARG A 14 -3.342 1.960 -8.678 1.00 45.44 H new ATOM 0 HH21 ARG A 14 -4.225 -1.431 -9.246 1.00 13.03 H new ATOM 0 HH22 ARG A 14 -4.467 -0.016 -8.217 1.00 13.03 H new ATOM 248 N GLY A 15 -1.686 0.158 -17.332 1.00 70.11 N ATOM 249 CA GLY A 15 -1.843 0.918 -18.560 1.00 54.33 C ATOM 250 C GLY A 15 -2.239 0.006 -19.723 1.00 72.01 C ATOM 251 O GLY A 15 -2.870 -1.030 -19.517 1.00 65.02 O ATOM 0 H GLY A 15 -2.480 -0.436 -17.093 1.00 70.11 H new ATOM 0 HA2 GLY A 15 -2.603 1.687 -18.421 1.00 54.33 H new ATOM 0 HA3 GLY A 15 -0.910 1.430 -18.796 1.00 54.33 H new ATOM 255 N ALA A 16 -1.853 0.424 -20.919 1.00 41.15 N ATOM 256 CA ALA A 16 -2.160 -0.342 -22.115 1.00 64.42 C ATOM 257 C ALA A 16 -1.252 -1.573 -22.174 1.00 13.15 C ATOM 258 O ALA A 16 -0.418 -1.691 -23.069 1.00 64.33 O ATOM 259 CB ALA A 16 -2.009 0.552 -23.348 1.00 32.15 C ATOM 0 H ALA A 16 -1.330 1.284 -21.086 1.00 41.15 H new ATOM 0 HA ALA A 16 -3.192 -0.693 -22.091 1.00 64.42 H new ATOM 0 HB1 ALA A 16 -2.239 -0.023 -24.245 1.00 32.15 H new ATOM 0 HB2 ALA A 16 -2.695 1.396 -23.272 1.00 32.15 H new ATOM 0 HB3 ALA A 16 -0.985 0.921 -23.407 1.00 32.15 H new ATOM 265 N ILE A 17 -1.446 -2.458 -21.207 1.00 34.00 N ATOM 266 CA ILE A 17 -0.656 -3.675 -21.137 1.00 71.31 C ATOM 267 C ILE A 17 -0.715 -4.394 -22.486 1.00 63.53 C ATOM 268 O ILE A 17 -1.298 -3.884 -23.441 1.00 41.32 O ATOM 269 CB ILE A 17 -1.108 -4.541 -19.959 1.00 2.41 C ATOM 270 CG1 ILE A 17 -2.421 -5.258 -20.277 1.00 53.22 C ATOM 271 CG2 ILE A 17 -1.203 -3.713 -18.676 1.00 12.24 C ATOM 272 CD1 ILE A 17 -3.504 -4.260 -20.695 1.00 24.22 C ATOM 0 H ILE A 17 -2.139 -2.356 -20.466 1.00 34.00 H new ATOM 0 HA ILE A 17 0.391 -3.439 -20.946 1.00 71.31 H new ATOM 0 HB ILE A 17 -0.354 -5.310 -19.791 1.00 2.41 H new ATOM 0 HG12 ILE A 17 -2.260 -5.981 -21.076 1.00 53.22 H new ATOM 0 HG13 ILE A 17 -2.755 -5.818 -19.403 1.00 53.22 H new ATOM 0 HG21 ILE A 17 -1.526 -4.352 -17.854 1.00 12.24 H new ATOM 0 HG22 ILE A 17 -0.226 -3.289 -18.444 1.00 12.24 H new ATOM 0 HG23 ILE A 17 -1.924 -2.908 -18.815 1.00 12.24 H new ATOM 0 HD11 ILE A 17 -4.427 -4.796 -20.915 1.00 24.22 H new ATOM 0 HD12 ILE A 17 -3.680 -3.553 -19.884 1.00 24.22 H new ATOM 0 HD13 ILE A 17 -3.177 -3.719 -21.583 1.00 24.22 H new ATOM 284 N CYS A 18 -0.102 -5.569 -22.522 1.00 14.12 N ATOM 285 CA CYS A 18 -0.078 -6.363 -23.738 1.00 64.41 C ATOM 286 C CYS A 18 0.548 -5.520 -24.850 1.00 41.44 C ATOM 287 O CYS A 18 0.663 -4.302 -24.721 1.00 1.24 O ATOM 288 CB CYS A 18 -1.474 -6.862 -24.117 1.00 24.14 C ATOM 289 SG CYS A 18 -2.349 -7.771 -22.791 1.00 53.24 S ATOM 0 H CYS A 18 0.381 -5.989 -21.728 1.00 14.12 H new ATOM 0 HA CYS A 18 0.524 -7.257 -23.579 1.00 64.41 H new ATOM 0 HB2 CYS A 18 -2.082 -6.008 -24.415 1.00 24.14 H new ATOM 0 HB3 CYS A 18 -1.388 -7.511 -24.988 1.00 24.14 H new ATOM 294 N HIS A 19 0.936 -6.200 -25.919 1.00 20.31 N ATOM 295 CA HIS A 19 1.547 -5.528 -27.053 1.00 61.41 C ATOM 296 C HIS A 19 0.568 -4.506 -27.633 1.00 15.25 C ATOM 297 O HIS A 19 -0.621 -4.789 -27.771 1.00 54.21 O ATOM 298 CB HIS A 19 2.027 -6.544 -28.092 1.00 4.12 C ATOM 299 CG HIS A 19 2.733 -5.925 -29.275 1.00 74.22 C ATOM 300 ND1 HIS A 19 2.218 -4.848 -29.975 1.00 42.30 N ATOM 301 CD2 HIS A 19 3.917 -6.243 -29.873 1.00 75.12 C ATOM 302 CE1 HIS A 19 3.062 -4.540 -30.949 1.00 22.12 C ATOM 303 NE2 HIS A 19 4.114 -5.406 -30.884 1.00 72.34 N ATOM 0 H HIS A 19 0.839 -7.210 -26.024 1.00 20.31 H new ATOM 0 HA HIS A 19 2.433 -4.985 -26.724 1.00 61.41 H new ATOM 0 HB2 HIS A 19 2.701 -7.252 -27.609 1.00 4.12 H new ATOM 0 HB3 HIS A 19 1.170 -7.114 -28.451 1.00 4.12 H new ATOM 0 HD1 HIS A 19 1.338 -4.372 -29.775 1.00 42.30 H new ATOM 0 HD2 HIS A 19 4.581 -7.040 -29.574 1.00 75.12 H new ATOM 0 HE1 HIS A 19 2.939 -3.743 -31.668 1.00 22.12 H new ATOM 312 N PRO A 20 1.118 -3.307 -27.964 1.00 14.00 N ATOM 313 CA PRO A 20 0.306 -2.241 -28.525 1.00 52.42 C ATOM 314 C PRO A 20 -0.039 -2.526 -29.988 1.00 70.03 C ATOM 315 O PRO A 20 0.799 -3.016 -30.743 1.00 63.41 O ATOM 316 CB PRO A 20 1.134 -0.979 -28.345 1.00 65.14 C ATOM 317 CG PRO A 20 2.562 -1.447 -28.117 1.00 24.51 C ATOM 318 CD PRO A 20 2.522 -2.936 -27.814 1.00 33.32 C ATOM 0 HA PRO A 20 -0.659 -2.142 -28.028 1.00 52.42 H new ATOM 0 HB2 PRO A 20 1.068 -0.340 -29.225 1.00 65.14 H new ATOM 0 HB3 PRO A 20 0.775 -0.394 -27.499 1.00 65.14 H new ATOM 0 HG2 PRO A 20 3.173 -1.253 -28.999 1.00 24.51 H new ATOM 0 HG3 PRO A 20 3.015 -0.901 -27.289 1.00 24.51 H new ATOM 0 HD2 PRO A 20 3.155 -3.497 -28.501 1.00 33.32 H new ATOM 0 HD3 PRO A 20 2.881 -3.145 -26.806 1.00 33.32 H new ATOM 326 N VAL A 21 -1.274 -2.207 -30.345 1.00 14.41 N ATOM 327 CA VAL A 21 -1.740 -2.422 -31.704 1.00 74.42 C ATOM 328 C VAL A 21 -2.139 -3.890 -31.875 1.00 42.33 C ATOM 329 O VAL A 21 -3.257 -4.189 -32.292 1.00 2.40 O ATOM 330 CB VAL A 21 -0.671 -1.973 -32.702 1.00 22.13 C ATOM 331 CG1 VAL A 21 -1.280 -1.722 -34.083 1.00 23.34 C ATOM 332 CG2 VAL A 21 0.066 -0.732 -32.194 1.00 30.15 C ATOM 0 H VAL A 21 -1.967 -1.801 -29.716 1.00 14.41 H new ATOM 0 HA VAL A 21 -2.625 -1.818 -31.904 1.00 74.42 H new ATOM 0 HB VAL A 21 0.056 -2.779 -32.799 1.00 22.13 H new ATOM 0 HG11 VAL A 21 -0.498 -1.404 -34.773 1.00 23.34 H new ATOM 0 HG12 VAL A 21 -1.738 -2.640 -34.451 1.00 23.34 H new ATOM 0 HG13 VAL A 21 -2.039 -0.943 -34.010 1.00 23.34 H new ATOM 0 HG21 VAL A 21 0.820 -0.433 -32.922 1.00 30.15 H new ATOM 0 HG22 VAL A 21 -0.645 0.082 -32.054 1.00 30.15 H new ATOM 0 HG23 VAL A 21 0.549 -0.959 -31.243 1.00 30.15 H new ATOM 342 N PHE A 22 -1.202 -4.766 -31.545 1.00 21.31 N ATOM 343 CA PHE A 22 -1.441 -6.195 -31.657 1.00 32.23 C ATOM 344 C PHE A 22 -0.357 -6.991 -30.927 1.00 73.41 C ATOM 345 O PHE A 22 0.492 -6.414 -30.250 1.00 32.44 O ATOM 346 CB PHE A 22 -1.396 -6.541 -33.146 1.00 44.04 C ATOM 347 CG PHE A 22 0.013 -6.806 -33.681 1.00 4.31 C ATOM 348 CD1 PHE A 22 1.088 -6.225 -33.083 1.00 11.13 C ATOM 349 CD2 PHE A 22 0.191 -7.622 -34.754 1.00 43.33 C ATOM 350 CE1 PHE A 22 2.395 -6.471 -33.579 1.00 4.42 C ATOM 351 CE2 PHE A 22 1.499 -7.867 -35.250 1.00 71.35 C ATOM 352 CZ PHE A 22 2.573 -7.287 -34.652 1.00 44.52 C ATOM 0 H PHE A 22 -0.276 -4.514 -31.200 1.00 21.31 H new ATOM 0 HA PHE A 22 -2.403 -6.447 -31.210 1.00 32.23 H new ATOM 0 HB2 PHE A 22 -2.012 -7.423 -33.322 1.00 44.04 H new ATOM 0 HB3 PHE A 22 -1.841 -5.723 -33.712 1.00 44.04 H new ATOM 0 HD1 PHE A 22 0.947 -5.577 -32.231 1.00 11.13 H new ATOM 0 HD2 PHE A 22 -0.662 -8.084 -35.229 1.00 43.33 H new ATOM 0 HE1 PHE A 22 3.248 -6.010 -33.104 1.00 4.42 H new ATOM 0 HE2 PHE A 22 1.640 -8.514 -36.103 1.00 71.35 H new ATOM 0 HZ PHE A 22 3.568 -7.474 -35.029 1.00 44.52 H new ATOM 362 N CYS A 23 -0.422 -8.305 -31.090 1.00 44.45 N ATOM 363 CA CYS A 23 0.544 -9.186 -30.456 1.00 12.12 C ATOM 364 C CYS A 23 1.211 -10.030 -31.543 1.00 43.04 C ATOM 365 O CYS A 23 0.533 -10.594 -32.400 1.00 73.40 O ATOM 366 CB CYS A 23 -0.107 -10.055 -29.378 1.00 20.02 C ATOM 367 SG CYS A 23 1.064 -10.819 -28.198 1.00 24.14 S ATOM 0 H CYS A 23 -1.128 -8.780 -31.652 1.00 44.45 H new ATOM 0 HA CYS A 23 1.301 -8.592 -29.944 1.00 12.12 H new ATOM 0 HB2 CYS A 23 -0.818 -9.445 -28.820 1.00 20.02 H new ATOM 0 HB3 CYS A 23 -0.678 -10.846 -29.864 1.00 20.02 H new ATOM 372 N PRO A 24 2.568 -10.091 -31.472 1.00 30.22 N ATOM 373 CA PRO A 24 3.335 -10.857 -32.440 1.00 13.22 C ATOM 374 C PRO A 24 3.218 -12.358 -32.168 1.00 21.01 C ATOM 375 O PRO A 24 2.225 -12.815 -31.603 1.00 44.12 O ATOM 376 CB PRO A 24 4.758 -10.339 -32.313 1.00 1.05 C ATOM 377 CG PRO A 24 4.828 -9.639 -30.965 1.00 51.32 C ATOM 378 CD PRO A 24 3.405 -9.436 -30.471 1.00 51.41 C ATOM 0 HA PRO A 24 2.970 -10.733 -33.459 1.00 13.22 H new ATOM 0 HB2 PRO A 24 5.477 -11.156 -32.367 1.00 1.05 H new ATOM 0 HB3 PRO A 24 4.997 -9.650 -33.124 1.00 1.05 H new ATOM 0 HG2 PRO A 24 5.397 -10.237 -30.253 1.00 51.32 H new ATOM 0 HG3 PRO A 24 5.340 -8.681 -31.058 1.00 51.32 H new ATOM 0 HD2 PRO A 24 3.262 -9.877 -29.485 1.00 51.41 H new ATOM 0 HD3 PRO A 24 3.163 -8.377 -30.384 1.00 51.41 H new ATOM 386 N ARG A 25 4.246 -13.084 -32.582 1.00 41.45 N ATOM 387 CA ARG A 25 4.272 -14.524 -32.391 1.00 15.34 C ATOM 388 C ARG A 25 5.625 -14.960 -31.825 1.00 75.10 C ATOM 389 O ARG A 25 6.635 -14.291 -32.037 1.00 32.20 O ATOM 390 CB ARG A 25 4.016 -15.259 -33.708 1.00 32.45 C ATOM 391 CG ARG A 25 2.560 -15.721 -33.804 1.00 42.32 C ATOM 392 CD ARG A 25 2.158 -15.965 -35.260 1.00 52.41 C ATOM 393 NE ARG A 25 3.101 -16.913 -35.894 1.00 11.13 N ATOM 394 CZ ARG A 25 3.019 -17.315 -37.169 1.00 54.23 C ATOM 395 NH1 ARG A 25 2.036 -16.854 -37.955 1.00 41.50 N ATOM 396 NH2 ARG A 25 3.919 -18.178 -37.659 1.00 71.13 N ATOM 0 H ARG A 25 5.068 -12.701 -33.049 1.00 41.45 H new ATOM 0 HA ARG A 25 3.481 -14.780 -31.686 1.00 15.34 H new ATOM 0 HB2 ARG A 25 4.249 -14.602 -34.546 1.00 32.45 H new ATOM 0 HB3 ARG A 25 4.680 -16.120 -33.783 1.00 32.45 H new ATOM 0 HG2 ARG A 25 2.426 -16.636 -33.228 1.00 42.32 H new ATOM 0 HG3 ARG A 25 1.906 -14.969 -33.363 1.00 42.32 H new ATOM 0 HD2 ARG A 25 1.144 -16.364 -35.304 1.00 52.41 H new ATOM 0 HD3 ARG A 25 2.154 -15.022 -35.808 1.00 52.41 H new ATOM 0 HE ARG A 25 3.861 -17.284 -35.324 1.00 11.13 H new ATOM 0 HH11 ARG A 25 1.351 -16.197 -37.582 1.00 41.50 H new ATOM 0 HH12 ARG A 25 1.973 -17.160 -38.926 1.00 41.50 H new ATOM 0 HH21 ARG A 25 4.667 -18.529 -37.061 1.00 71.13 H new ATOM 0 HH22 ARG A 25 3.856 -18.484 -38.630 1.00 71.13 H new ATOM 410 N ARG A 26 5.601 -16.079 -31.116 1.00 74.45 N ATOM 411 CA ARG A 26 6.813 -16.613 -30.519 1.00 12.11 C ATOM 412 C ARG A 26 7.219 -15.776 -29.304 1.00 52.43 C ATOM 413 O ARG A 26 8.073 -16.187 -28.520 1.00 53.51 O ATOM 414 CB ARG A 26 7.963 -16.628 -31.527 1.00 45.31 C ATOM 415 CG ARG A 26 8.683 -17.978 -31.518 1.00 3.12 C ATOM 416 CD ARG A 26 9.710 -18.060 -32.649 1.00 42.41 C ATOM 417 NE ARG A 26 9.374 -19.178 -33.558 1.00 21.32 N ATOM 418 CZ ARG A 26 10.242 -19.740 -34.411 1.00 13.23 C ATOM 419 NH1 ARG A 26 11.502 -19.291 -34.477 1.00 4.52 N ATOM 420 NH2 ARG A 26 9.849 -20.751 -35.198 1.00 14.33 N ATOM 0 H ARG A 26 4.761 -16.631 -30.942 1.00 74.45 H new ATOM 0 HA ARG A 26 6.606 -17.637 -30.207 1.00 12.11 H new ATOM 0 HB2 ARG A 26 7.578 -16.424 -32.526 1.00 45.31 H new ATOM 0 HB3 ARG A 26 8.670 -15.833 -31.289 1.00 45.31 H new ATOM 0 HG2 ARG A 26 9.181 -18.122 -30.559 1.00 3.12 H new ATOM 0 HG3 ARG A 26 7.955 -18.783 -31.624 1.00 3.12 H new ATOM 0 HD2 ARG A 26 9.728 -17.122 -33.204 1.00 42.41 H new ATOM 0 HD3 ARG A 26 10.708 -18.204 -32.235 1.00 42.41 H new ATOM 0 HE ARG A 26 8.422 -19.544 -33.534 1.00 21.32 H new ATOM 0 HH11 ARG A 26 11.801 -18.521 -33.878 1.00 4.52 H new ATOM 0 HH12 ARG A 26 12.162 -19.719 -35.126 1.00 4.52 H new ATOM 0 HH21 ARG A 26 8.889 -21.093 -35.148 1.00 14.33 H new ATOM 0 HH22 ARG A 26 10.510 -21.179 -35.847 1.00 14.33 H new ATOM 434 N TYR A 27 6.588 -14.617 -29.187 1.00 14.31 N ATOM 435 CA TYR A 27 6.872 -13.718 -28.081 1.00 65.02 C ATOM 436 C TYR A 27 7.133 -14.500 -26.792 1.00 63.12 C ATOM 437 O TYR A 27 8.264 -14.906 -26.526 1.00 75.12 O ATOM 438 CB TYR A 27 5.617 -12.862 -27.899 1.00 64.32 C ATOM 439 CG TYR A 27 4.325 -13.552 -28.339 1.00 34.42 C ATOM 440 CD1 TYR A 27 4.204 -14.923 -28.233 1.00 73.10 C ATOM 441 CD2 TYR A 27 3.279 -12.804 -28.841 1.00 63.22 C ATOM 442 CE1 TYR A 27 2.987 -15.573 -28.647 1.00 11.42 C ATOM 443 CE2 TYR A 27 2.063 -13.454 -29.255 1.00 55.30 C ATOM 444 CZ TYR A 27 1.976 -14.806 -29.137 1.00 44.14 C ATOM 445 OH TYR A 27 0.827 -15.419 -29.528 1.00 63.33 O ATOM 0 H TYR A 27 5.881 -14.280 -29.840 1.00 14.31 H new ATOM 0 HA TYR A 27 7.759 -13.120 -28.291 1.00 65.02 H new ATOM 0 HB2 TYR A 27 5.529 -12.583 -26.849 1.00 64.32 H new ATOM 0 HB3 TYR A 27 5.734 -11.938 -28.465 1.00 64.32 H new ATOM 0 HD1 TYR A 27 5.022 -15.508 -27.840 1.00 73.10 H new ATOM 0 HD2 TYR A 27 3.373 -11.731 -28.923 1.00 63.22 H new ATOM 0 HE1 TYR A 27 2.880 -16.645 -28.570 1.00 11.42 H new ATOM 0 HE2 TYR A 27 1.238 -12.880 -29.651 1.00 55.30 H new ATOM 0 HH TYR A 27 0.193 -14.747 -29.855 1.00 63.33 H new ATOM 455 N LYS A 28 6.069 -14.688 -26.026 1.00 51.20 N ATOM 456 CA LYS A 28 6.168 -15.414 -24.771 1.00 45.04 C ATOM 457 C LYS A 28 4.916 -15.150 -23.934 1.00 32.05 C ATOM 458 O LYS A 28 4.949 -14.357 -22.994 1.00 52.42 O ATOM 459 CB LYS A 28 7.474 -15.066 -24.053 1.00 14.31 C ATOM 460 CG LYS A 28 8.526 -16.156 -24.268 1.00 13.40 C ATOM 461 CD LYS A 28 9.907 -15.544 -24.511 1.00 72.15 C ATOM 462 CE LYS A 28 10.924 -16.066 -23.495 1.00 65.23 C ATOM 463 NZ LYS A 28 10.441 -15.841 -22.115 1.00 12.42 N ATOM 0 H LYS A 28 5.133 -14.350 -26.250 1.00 51.20 H new ATOM 0 HA LYS A 28 6.208 -16.488 -24.954 1.00 45.04 H new ATOM 0 HB2 LYS A 28 7.853 -14.113 -24.421 1.00 14.31 H new ATOM 0 HB3 LYS A 28 7.285 -14.943 -22.987 1.00 14.31 H new ATOM 0 HG2 LYS A 28 8.562 -16.809 -23.396 1.00 13.40 H new ATOM 0 HG3 LYS A 28 8.244 -16.776 -25.119 1.00 13.40 H new ATOM 0 HD2 LYS A 28 10.242 -15.782 -25.521 1.00 72.15 H new ATOM 0 HD3 LYS A 28 9.844 -14.458 -24.443 1.00 72.15 H new ATOM 0 HE2 LYS A 28 11.096 -17.130 -23.657 1.00 65.23 H new ATOM 0 HE3 LYS A 28 11.881 -15.563 -23.638 1.00 65.23 H new ATOM 0 HZ1 LYS A 28 11.246 -15.607 -21.499 1.00 12.42 H new ATOM 0 HZ2 LYS A 28 9.761 -15.054 -22.109 1.00 12.42 H new ATOM 0 HZ3 LYS A 28 9.976 -16.703 -21.765 1.00 12.42 H new ATOM 477 N GLN A 29 3.841 -15.830 -24.304 1.00 31.42 N ATOM 478 CA GLN A 29 2.580 -15.679 -23.598 1.00 72.41 C ATOM 479 C GLN A 29 2.828 -15.506 -22.098 1.00 42.14 C ATOM 480 O GLN A 29 3.433 -16.368 -21.462 1.00 13.41 O ATOM 481 CB GLN A 29 1.655 -16.868 -23.867 1.00 24.53 C ATOM 482 CG GLN A 29 0.225 -16.564 -23.415 1.00 64.33 C ATOM 483 CD GLN A 29 -0.149 -17.393 -22.185 1.00 1.45 C ATOM 484 OE1 GLN A 29 -0.318 -18.599 -22.244 1.00 71.45 O ATOM 485 NE2 GLN A 29 -0.268 -16.679 -21.068 1.00 72.43 N ATOM 0 H GLN A 29 3.817 -16.487 -25.084 1.00 31.42 H new ATOM 0 HA GLN A 29 2.083 -14.783 -23.970 1.00 72.41 H new ATOM 0 HB2 GLN A 29 1.661 -17.105 -24.931 1.00 24.53 H new ATOM 0 HB3 GLN A 29 2.027 -17.748 -23.342 1.00 24.53 H new ATOM 0 HG2 GLN A 29 0.130 -15.503 -23.185 1.00 64.33 H new ATOM 0 HG3 GLN A 29 -0.470 -16.778 -24.227 1.00 64.33 H new ATOM 0 HE21 GLN A 29 -0.113 -15.671 -21.088 1.00 72.43 H new ATOM 0 HE22 GLN A 29 -0.514 -17.140 -20.192 1.00 72.43 H new ATOM 494 N ILE A 30 2.349 -14.386 -21.577 1.00 41.13 N ATOM 495 CA ILE A 30 2.512 -14.088 -20.164 1.00 74.43 C ATOM 496 C ILE A 30 1.151 -13.732 -19.563 1.00 33.53 C ATOM 497 O ILE A 30 0.832 -14.149 -18.450 1.00 52.20 O ATOM 498 CB ILE A 30 3.575 -13.007 -19.963 1.00 52.44 C ATOM 499 CG1 ILE A 30 4.965 -13.529 -20.332 1.00 11.02 C ATOM 500 CG2 ILE A 30 3.530 -12.452 -18.538 1.00 50.01 C ATOM 501 CD1 ILE A 30 5.683 -12.560 -21.273 1.00 3.54 C ATOM 0 H ILE A 30 1.848 -13.674 -22.108 1.00 41.13 H new ATOM 0 HA ILE A 30 2.878 -14.965 -19.629 1.00 74.43 H new ATOM 0 HB ILE A 30 3.353 -12.180 -20.637 1.00 52.44 H new ATOM 0 HG12 ILE A 30 5.557 -13.669 -19.427 1.00 11.02 H new ATOM 0 HG13 ILE A 30 4.876 -14.505 -20.808 1.00 11.02 H new ATOM 0 HG21 ILE A 30 4.296 -11.685 -18.422 1.00 50.01 H new ATOM 0 HG22 ILE A 30 2.549 -12.017 -18.348 1.00 50.01 H new ATOM 0 HG23 ILE A 30 3.713 -13.258 -17.828 1.00 50.01 H new ATOM 0 HD11 ILE A 30 6.669 -12.955 -21.519 1.00 3.54 H new ATOM 0 HD12 ILE A 30 5.101 -12.442 -22.187 1.00 3.54 H new ATOM 0 HD13 ILE A 30 5.792 -11.592 -20.784 1.00 3.54 H new ATOM 513 N GLY A 31 0.385 -12.966 -20.325 1.00 13.10 N ATOM 514 CA GLY A 31 -0.935 -12.549 -19.881 1.00 64.21 C ATOM 515 C GLY A 31 -1.892 -12.407 -21.066 1.00 33.12 C ATOM 516 O GLY A 31 -1.598 -12.873 -22.166 1.00 12.33 O ATOM 0 H GLY A 31 0.653 -12.623 -21.247 1.00 13.10 H new ATOM 0 HA2 GLY A 31 -1.332 -13.277 -19.174 1.00 64.21 H new ATOM 0 HA3 GLY A 31 -0.861 -11.599 -19.352 1.00 64.21 H new ATOM 520 N THR A 32 -3.019 -11.762 -20.801 1.00 42.10 N ATOM 521 CA THR A 32 -4.021 -11.553 -21.832 1.00 14.44 C ATOM 522 C THR A 32 -4.951 -10.401 -21.445 1.00 13.11 C ATOM 523 O THR A 32 -5.512 -10.392 -20.350 1.00 74.03 O ATOM 524 CB THR A 32 -4.754 -12.877 -22.054 1.00 14.00 C ATOM 525 OG1 THR A 32 -4.546 -13.597 -20.842 1.00 13.31 O ATOM 526 CG2 THR A 32 -4.085 -13.744 -23.122 1.00 73.51 C ATOM 0 H THR A 32 -3.260 -11.378 -19.888 1.00 42.10 H new ATOM 0 HA THR A 32 -3.562 -11.257 -22.775 1.00 14.44 H new ATOM 0 HB THR A 32 -5.786 -12.677 -22.343 1.00 14.00 H new ATOM 0 HG1 THR A 32 -4.990 -14.469 -20.899 1.00 13.31 H new ATOM 0 HG21 THR A 32 -4.645 -14.672 -23.241 1.00 73.51 H new ATOM 0 HG22 THR A 32 -4.069 -13.206 -24.070 1.00 73.51 H new ATOM 0 HG23 THR A 32 -3.064 -13.973 -22.818 1.00 73.51 H new ATOM 534 N CYS A 33 -5.086 -9.457 -22.365 1.00 1.02 N ATOM 535 CA CYS A 33 -5.938 -8.303 -22.134 1.00 12.01 C ATOM 536 C CYS A 33 -6.675 -7.982 -23.436 1.00 12.04 C ATOM 537 O CYS A 33 -6.389 -8.571 -24.477 1.00 31.33 O ATOM 538 CB CYS A 33 -5.139 -7.104 -21.620 1.00 14.35 C ATOM 539 SG CYS A 33 -4.064 -6.306 -22.867 1.00 12.10 S ATOM 0 H CYS A 33 -4.619 -9.468 -23.272 1.00 1.02 H new ATOM 0 HA CYS A 33 -6.664 -8.534 -21.354 1.00 12.01 H new ATOM 0 HB2 CYS A 33 -5.835 -6.361 -21.232 1.00 14.35 H new ATOM 0 HB3 CYS A 33 -4.521 -7.429 -20.783 1.00 14.35 H new ATOM 544 N GLY A 34 -7.610 -7.048 -23.334 1.00 61.43 N ATOM 545 CA GLY A 34 -8.390 -6.642 -24.491 1.00 11.02 C ATOM 546 C GLY A 34 -8.824 -7.857 -25.314 1.00 14.43 C ATOM 547 O GLY A 34 -9.253 -8.867 -24.758 1.00 1.45 O ATOM 0 H GLY A 34 -7.845 -6.561 -22.469 1.00 61.43 H new ATOM 0 HA2 GLY A 34 -9.269 -6.087 -24.165 1.00 11.02 H new ATOM 0 HA3 GLY A 34 -7.801 -5.969 -25.113 1.00 11.02 H new ATOM 551 N LEU A 35 -8.699 -7.718 -26.625 1.00 65.33 N ATOM 552 CA LEU A 35 -9.073 -8.792 -27.530 1.00 43.23 C ATOM 553 C LEU A 35 -8.011 -9.892 -27.476 1.00 32.33 C ATOM 554 O LEU A 35 -7.002 -9.753 -26.786 1.00 35.13 O ATOM 555 CB LEU A 35 -9.319 -8.245 -28.938 1.00 12.53 C ATOM 556 CG LEU A 35 -10.739 -8.411 -29.483 1.00 12.23 C ATOM 557 CD1 LEU A 35 -11.585 -7.168 -29.197 1.00 31.51 C ATOM 558 CD2 LEU A 35 -10.717 -8.759 -30.972 1.00 74.04 C ATOM 0 H LEU A 35 -8.344 -6.878 -27.083 1.00 65.33 H new ATOM 0 HA LEU A 35 -10.015 -9.242 -27.218 1.00 43.23 H new ATOM 0 HB2 LEU A 35 -9.071 -7.184 -28.942 1.00 12.53 H new ATOM 0 HB3 LEU A 35 -8.628 -8.737 -29.623 1.00 12.53 H new ATOM 0 HG LEU A 35 -11.209 -9.246 -28.964 1.00 12.23 H new ATOM 0 HD11 LEU A 35 -12.590 -7.312 -29.595 1.00 31.51 H new ATOM 0 HD12 LEU A 35 -11.641 -7.006 -28.121 1.00 31.51 H new ATOM 0 HD13 LEU A 35 -11.128 -6.300 -29.672 1.00 31.51 H new ATOM 0 HD21 LEU A 35 -11.739 -8.872 -31.334 1.00 74.04 H new ATOM 0 HD22 LEU A 35 -10.222 -7.961 -31.525 1.00 74.04 H new ATOM 0 HD23 LEU A 35 -10.175 -9.693 -31.119 1.00 74.04 H new ATOM 570 N PRO A 36 -8.282 -10.990 -28.232 1.00 2.13 N ATOM 571 CA PRO A 36 -7.362 -12.114 -28.276 1.00 1.32 C ATOM 572 C PRO A 36 -6.136 -11.785 -29.130 1.00 25.23 C ATOM 573 O PRO A 36 -5.261 -12.629 -29.317 1.00 23.53 O ATOM 574 CB PRO A 36 -8.179 -13.270 -28.829 1.00 40.45 C ATOM 575 CG PRO A 36 -9.385 -12.640 -29.508 1.00 20.23 C ATOM 576 CD PRO A 36 -9.466 -11.190 -29.061 1.00 54.44 C ATOM 0 HA PRO A 36 -6.956 -12.364 -27.296 1.00 1.32 H new ATOM 0 HB2 PRO A 36 -7.595 -13.858 -29.537 1.00 40.45 H new ATOM 0 HB3 PRO A 36 -8.488 -13.946 -28.032 1.00 40.45 H new ATOM 0 HG2 PRO A 36 -9.288 -12.701 -30.592 1.00 20.23 H new ATOM 0 HG3 PRO A 36 -10.297 -13.174 -29.239 1.00 20.23 H new ATOM 0 HD2 PRO A 36 -9.470 -10.512 -29.915 1.00 54.44 H new ATOM 0 HD3 PRO A 36 -10.380 -11.000 -28.498 1.00 54.44 H new ATOM 584 N GLY A 37 -6.111 -10.557 -29.625 1.00 1.41 N ATOM 585 CA GLY A 37 -5.006 -10.106 -30.454 1.00 72.04 C ATOM 586 C GLY A 37 -4.046 -9.221 -29.656 1.00 75.22 C ATOM 587 O GLY A 37 -3.045 -8.747 -30.190 1.00 0.42 O ATOM 0 H GLY A 37 -6.839 -9.860 -29.468 1.00 1.41 H new ATOM 0 HA2 GLY A 37 -4.468 -10.968 -30.849 1.00 72.04 H new ATOM 0 HA3 GLY A 37 -5.391 -9.551 -31.309 1.00 72.04 H new ATOM 591 N THR A 38 -4.386 -9.026 -28.391 1.00 33.14 N ATOM 592 CA THR A 38 -3.567 -8.207 -27.514 1.00 13.35 C ATOM 593 C THR A 38 -3.338 -8.919 -26.179 1.00 42.20 C ATOM 594 O THR A 38 -4.129 -8.772 -25.249 1.00 74.40 O ATOM 595 CB THR A 38 -4.249 -6.845 -27.366 1.00 42.23 C ATOM 596 OG1 THR A 38 -4.780 -6.581 -28.662 1.00 15.23 O ATOM 597 CG2 THR A 38 -3.248 -5.711 -27.136 1.00 43.12 C ATOM 0 H THR A 38 -5.218 -9.421 -27.952 1.00 33.14 H new ATOM 0 HA THR A 38 -2.575 -8.047 -27.936 1.00 13.35 H new ATOM 0 HB THR A 38 -4.955 -6.880 -26.536 1.00 42.23 H new ATOM 0 HG1 THR A 38 -5.241 -5.716 -28.657 1.00 15.23 H new ATOM 0 HG21 THR A 38 -3.784 -4.767 -27.038 1.00 43.12 H new ATOM 0 HG22 THR A 38 -2.683 -5.904 -26.224 1.00 43.12 H new ATOM 0 HG23 THR A 38 -2.563 -5.653 -27.982 1.00 43.12 H new ATOM 605 N LYS A 39 -2.251 -9.674 -26.127 1.00 62.54 N ATOM 606 CA LYS A 39 -1.907 -10.410 -24.922 1.00 51.22 C ATOM 607 C LYS A 39 -0.561 -9.911 -24.392 1.00 14.10 C ATOM 608 O LYS A 39 0.101 -9.099 -25.036 1.00 1.11 O ATOM 609 CB LYS A 39 -1.944 -11.917 -25.185 1.00 12.41 C ATOM 610 CG LYS A 39 -1.018 -12.294 -26.343 1.00 73.21 C ATOM 611 CD LYS A 39 0.373 -12.674 -25.832 1.00 33.25 C ATOM 612 CE LYS A 39 0.985 -13.787 -26.685 1.00 5.35 C ATOM 613 NZ LYS A 39 0.949 -15.076 -25.959 1.00 20.13 N ATOM 0 H LYS A 39 -1.596 -9.792 -26.900 1.00 62.54 H new ATOM 0 HA LYS A 39 -2.645 -10.228 -24.141 1.00 51.22 H new ATOM 0 HB2 LYS A 39 -1.644 -12.454 -24.285 1.00 12.41 H new ATOM 0 HB3 LYS A 39 -2.964 -12.225 -25.415 1.00 12.41 H new ATOM 0 HG2 LYS A 39 -1.446 -13.129 -26.898 1.00 73.21 H new ATOM 0 HG3 LYS A 39 -0.938 -11.457 -27.037 1.00 73.21 H new ATOM 0 HD2 LYS A 39 1.022 -11.799 -25.849 1.00 33.25 H new ATOM 0 HD3 LYS A 39 0.306 -13.001 -24.794 1.00 33.25 H new ATOM 0 HE2 LYS A 39 0.438 -13.876 -27.624 1.00 5.35 H new ATOM 0 HE3 LYS A 39 2.015 -13.534 -26.939 1.00 5.35 H new ATOM 0 HZ1 LYS A 39 1.911 -15.467 -25.898 1.00 20.13 H new ATOM 0 HZ2 LYS A 39 0.575 -14.924 -25.000 1.00 20.13 H new ATOM 0 HZ3 LYS A 39 0.335 -15.744 -26.468 1.00 20.13 H new ATOM 627 N CYS A 40 -0.197 -10.418 -23.223 1.00 54.22 N ATOM 628 CA CYS A 40 1.057 -10.034 -22.599 1.00 44.21 C ATOM 629 C CYS A 40 2.188 -10.812 -23.275 1.00 40.23 C ATOM 630 O CYS A 40 2.527 -11.915 -22.851 1.00 24.23 O ATOM 631 CB CYS A 40 1.031 -10.264 -21.087 1.00 32.52 C ATOM 632 SG CYS A 40 1.461 -8.799 -20.079 1.00 44.33 S ATOM 0 H CYS A 40 -0.749 -11.092 -22.692 1.00 54.22 H new ATOM 0 HA CYS A 40 1.221 -8.965 -22.735 1.00 44.21 H new ATOM 0 HB2 CYS A 40 0.035 -10.603 -20.803 1.00 32.52 H new ATOM 0 HB3 CYS A 40 1.724 -11.070 -20.845 1.00 32.52 H new ATOM 637 N CYS A 41 2.740 -10.206 -24.316 1.00 40.03 N ATOM 638 CA CYS A 41 3.825 -10.828 -25.055 1.00 64.23 C ATOM 639 C CYS A 41 5.102 -10.025 -24.801 1.00 4.15 C ATOM 640 O CYS A 41 5.044 -8.823 -24.548 1.00 14.43 O ATOM 641 CB CYS A 41 3.506 -10.934 -26.548 1.00 11.22 C ATOM 642 SG CYS A 41 2.240 -9.756 -27.147 1.00 34.33 S ATOM 0 H CYS A 41 2.456 -9.291 -24.665 1.00 40.03 H new ATOM 0 HA CYS A 41 3.965 -11.851 -24.707 1.00 64.23 H new ATOM 0 HB2 CYS A 41 4.425 -10.777 -27.114 1.00 11.22 H new ATOM 0 HB3 CYS A 41 3.169 -11.948 -26.762 1.00 11.22 H new ATOM 647 N LYS A 42 6.227 -10.722 -24.876 1.00 13.21 N ATOM 648 CA LYS A 42 7.516 -10.088 -24.657 1.00 31.44 C ATOM 649 C LYS A 42 7.584 -9.564 -23.221 1.00 22.53 C ATOM 650 O LYS A 42 6.757 -8.750 -22.813 1.00 63.13 O ATOM 651 CB LYS A 42 7.772 -9.015 -25.716 1.00 5.31 C ATOM 652 CG LYS A 42 9.133 -9.219 -26.386 1.00 33.41 C ATOM 653 CD LYS A 42 10.239 -9.381 -25.342 1.00 24.12 C ATOM 654 CE LYS A 42 11.581 -8.884 -25.884 1.00 0.35 C ATOM 655 NZ LYS A 42 12.434 -8.388 -24.780 1.00 71.31 N ATOM 0 H LYS A 42 6.272 -11.719 -25.085 1.00 13.21 H new ATOM 0 HA LYS A 42 8.322 -10.813 -24.771 1.00 31.44 H new ATOM 0 HB2 LYS A 42 6.984 -9.046 -26.468 1.00 5.31 H new ATOM 0 HB3 LYS A 42 7.734 -8.028 -25.255 1.00 5.31 H new ATOM 0 HG2 LYS A 42 9.099 -10.101 -27.025 1.00 33.41 H new ATOM 0 HG3 LYS A 42 9.357 -8.368 -27.029 1.00 33.41 H new ATOM 0 HD2 LYS A 42 9.978 -8.825 -24.441 1.00 24.12 H new ATOM 0 HD3 LYS A 42 10.324 -10.429 -25.056 1.00 24.12 H new ATOM 0 HE2 LYS A 42 12.090 -9.692 -26.410 1.00 0.35 H new ATOM 0 HE3 LYS A 42 11.415 -8.087 -26.609 1.00 0.35 H new ATOM 0 HZ1 LYS A 42 13.341 -8.054 -25.165 1.00 71.31 H new ATOM 0 HZ2 LYS A 42 11.954 -7.603 -24.296 1.00 71.31 H new ATOM 0 HZ3 LYS A 42 12.608 -9.158 -24.103 1.00 71.31 H new ATOM 669 N LYS A 43 8.578 -10.053 -22.493 1.00 73.20 N ATOM 670 CA LYS A 43 8.765 -9.644 -21.111 1.00 73.43 C ATOM 671 C LYS A 43 9.128 -8.159 -21.068 1.00 45.12 C ATOM 672 O LYS A 43 9.591 -7.600 -22.062 1.00 23.45 O ATOM 673 CB LYS A 43 9.787 -10.548 -20.419 1.00 32.22 C ATOM 674 CG LYS A 43 9.127 -11.830 -19.906 1.00 71.04 C ATOM 675 CD LYS A 43 9.880 -12.389 -18.697 1.00 40.24 C ATOM 676 CE LYS A 43 8.968 -12.468 -17.472 1.00 13.43 C ATOM 677 NZ LYS A 43 9.727 -12.156 -16.240 1.00 33.41 N ATOM 0 H LYS A 43 9.262 -10.728 -22.834 1.00 73.20 H new ATOM 0 HA LYS A 43 7.838 -9.762 -20.550 1.00 73.43 H new ATOM 0 HB2 LYS A 43 10.586 -10.800 -21.116 1.00 32.22 H new ATOM 0 HB3 LYS A 43 10.246 -10.013 -19.588 1.00 32.22 H new ATOM 0 HG2 LYS A 43 8.092 -11.626 -19.632 1.00 71.04 H new ATOM 0 HG3 LYS A 43 9.105 -12.575 -20.701 1.00 71.04 H new ATOM 0 HD2 LYS A 43 10.267 -13.381 -18.932 1.00 40.24 H new ATOM 0 HD3 LYS A 43 10.739 -11.756 -18.475 1.00 40.24 H new ATOM 0 HE2 LYS A 43 8.139 -11.769 -17.583 1.00 13.43 H new ATOM 0 HE3 LYS A 43 8.535 -13.466 -17.397 1.00 13.43 H new ATOM 0 HZ1 LYS A 43 9.093 -12.214 -15.418 1.00 33.41 H new ATOM 0 HZ2 LYS A 43 10.503 -12.839 -16.128 1.00 33.41 H new ATOM 0 HZ3 LYS A 43 10.119 -11.195 -16.308 1.00 33.41 H new ATOM 691 N PRO A 44 8.899 -7.545 -19.876 1.00 64.42 N ATOM 692 CA PRO A 44 9.198 -6.136 -19.691 1.00 11.44 C ATOM 693 C PRO A 44 10.705 -5.907 -19.558 1.00 51.00 C ATOM 694 O PRO A 44 11.352 -5.451 -20.499 1.00 63.23 O ATOM 695 CB PRO A 44 8.424 -5.730 -18.447 1.00 31.11 C ATOM 696 CG PRO A 44 8.096 -7.024 -17.719 1.00 43.14 C ATOM 697 CD PRO A 44 8.352 -8.175 -18.678 1.00 63.31 C ATOM 0 HA PRO A 44 8.901 -5.528 -20.546 1.00 11.44 H new ATOM 0 HB2 PRO A 44 9.017 -5.067 -17.817 1.00 31.11 H new ATOM 0 HB3 PRO A 44 7.515 -5.190 -18.712 1.00 31.11 H new ATOM 0 HG2 PRO A 44 8.713 -7.127 -16.826 1.00 43.14 H new ATOM 0 HG3 PRO A 44 7.057 -7.025 -17.391 1.00 43.14 H new ATOM 0 HD2 PRO A 44 9.052 -8.895 -18.254 1.00 63.31 H new ATOM 0 HD3 PRO A 44 7.433 -8.717 -18.900 1.00 63.31 H new TER 705 PRO A 44