USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 427 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 49 THR OG1 : rot 99:sc= 1.09 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0.997 USER MOD Set 2.1: A 14 TYR OH : rot 66:sc= 0.455 USER MOD Set 2.2: A 16 THR OG1 : rot -80:sc= 1.78 USER MOD Single : A 1 MET CE :methyl -161:sc= 0 (180deg=-0.221) USER MOD Single : A 1 MET N :NH3+ 166:sc= -6.09! (180deg=-6.92!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -7.92! C(o=-7.9!,f=-12!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 11 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.014) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc=-0.00314 X(o=-0.0031,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.283 K(o=-0.28,f=-2.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -174:sc= -2.24 (180deg=-2.31) USER MOD Single : A 40 GLN : amide:sc= -1.62 X(o=-1.6,f=-1.2) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 26:sc= 1.22 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.91 USER MOD Single : A 55 GLN : amide:sc= -0.0623 X(o=-0.062,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.116 2.259 4.505 1.00 0.00 N ATOM 2 CA MET A 1 12.631 3.480 3.830 1.00 0.00 C ATOM 3 C MET A 1 11.532 4.151 3.008 1.00 0.00 C ATOM 4 O MET A 1 10.353 4.078 3.358 1.00 0.00 O ATOM 5 CB MET A 1 13.815 3.083 2.939 1.00 0.00 C ATOM 6 CG MET A 1 14.922 4.119 2.906 1.00 0.00 C ATOM 7 SD MET A 1 15.709 4.239 1.291 1.00 0.00 S ATOM 8 CE MET A 1 16.648 5.751 1.485 1.00 0.00 C ATOM 0 H1 MET A 1 12.915 1.694 4.857 1.00 0.00 H new ATOM 0 H2 MET A 1 11.508 2.534 5.303 1.00 0.00 H new ATOM 0 H3 MET A 1 11.565 1.694 3.828 1.00 0.00 H new ATOM 0 HA MET A 1 12.962 4.201 4.578 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.224 2.137 3.293 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.455 2.915 1.924 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.513 5.091 3.180 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.673 3.867 3.654 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.913 6.143 0.503 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.047 6.487 2.020 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.557 5.545 2.051 1.00 0.00 H new ATOM 20 N TYR A 2 11.917 4.806 1.918 1.00 0.00 N ATOM 21 CA TYR A 2 10.961 5.488 1.056 1.00 0.00 C ATOM 22 C TYR A 2 10.415 4.528 0.013 1.00 0.00 C ATOM 23 O TYR A 2 11.052 4.272 -1.010 1.00 0.00 O ATOM 24 CB TYR A 2 11.622 6.696 0.383 1.00 0.00 C ATOM 25 CG TYR A 2 12.569 7.451 1.295 1.00 0.00 C ATOM 26 CD1 TYR A 2 12.428 7.385 2.679 1.00 0.00 C ATOM 27 CD2 TYR A 2 13.597 8.216 0.778 1.00 0.00 C ATOM 28 CE1 TYR A 2 13.288 8.065 3.515 1.00 0.00 C ATOM 29 CE2 TYR A 2 14.464 8.902 1.611 1.00 0.00 C ATOM 30 CZ TYR A 2 14.308 8.826 2.976 1.00 0.00 C ATOM 31 OH TYR A 2 15.167 9.504 3.809 1.00 0.00 O ATOM 0 H TYR A 2 12.887 4.879 1.611 1.00 0.00 H new ATOM 0 HA TYR A 2 10.130 5.844 1.665 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.169 6.358 -0.497 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.846 7.377 0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 2 11.632 6.792 3.104 1.00 0.00 H new ATOM 0 HD2 TYR A 2 13.726 8.280 -0.292 1.00 0.00 H new ATOM 0 HE1 TYR A 2 13.165 8.003 4.586 1.00 0.00 H new ATOM 0 HE2 TYR A 2 15.262 9.496 1.190 1.00 0.00 H new ATOM 0 HH TYR A 2 15.828 9.990 3.272 1.00 0.00 H new ATOM 41 N TYR A 3 9.237 3.984 0.289 1.00 0.00 N ATOM 42 CA TYR A 3 8.603 3.035 -0.610 1.00 0.00 C ATOM 43 C TYR A 3 7.212 3.513 -1.001 1.00 0.00 C ATOM 44 O TYR A 3 6.567 4.246 -0.251 1.00 0.00 O ATOM 45 CB TYR A 3 8.542 1.660 0.048 1.00 0.00 C ATOM 46 CG TYR A 3 9.908 1.051 0.289 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.658 1.387 1.409 1.00 0.00 C ATOM 48 CD2 TYR A 3 10.447 0.142 -0.606 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.906 0.829 1.625 1.00 0.00 C ATOM 50 CE2 TYR A 3 11.691 -0.420 -0.399 1.00 0.00 C ATOM 51 CZ TYR A 3 12.417 -0.073 0.719 1.00 0.00 C ATOM 52 OH TYR A 3 13.657 -0.630 0.930 1.00 0.00 O ATOM 0 H TYR A 3 8.701 4.186 1.133 1.00 0.00 H new ATOM 0 HA TYR A 3 9.197 2.959 -1.521 1.00 0.00 H new ATOM 0 HB2 TYR A 3 8.016 1.743 0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.958 0.989 -0.582 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.261 2.094 2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.882 -0.133 -1.485 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.477 1.100 2.501 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.092 -1.127 -1.109 1.00 0.00 H new ATOM 0 HH TYR A 3 13.868 -1.246 0.198 1.00 0.00 H new ATOM 62 N LEU A 4 6.756 3.116 -2.186 1.00 0.00 N ATOM 63 CA LEU A 4 5.444 3.533 -2.667 1.00 0.00 C ATOM 64 C LEU A 4 4.520 2.342 -2.804 1.00 0.00 C ATOM 65 O LEU A 4 4.960 1.242 -3.132 1.00 0.00 O ATOM 66 CB LEU A 4 5.568 4.254 -4.017 1.00 0.00 C ATOM 67 CG LEU A 4 6.855 5.063 -4.228 1.00 0.00 C ATOM 68 CD1 LEU A 4 7.263 5.779 -2.948 1.00 0.00 C ATOM 69 CD2 LEU A 4 7.980 4.165 -4.721 1.00 0.00 C ATOM 0 H LEU A 4 7.271 2.511 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 4 5.021 4.222 -1.936 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.494 3.512 -4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.717 4.926 -4.128 1.00 0.00 H new ATOM 0 HG LEU A 4 6.658 5.817 -4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.178 6.345 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.468 6.459 -2.642 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.436 5.046 -2.160 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.883 4.758 -4.864 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.172 3.384 -3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.692 3.708 -5.668 1.00 0.00 H new ATOM 81 N VAL A 5 3.233 2.557 -2.555 1.00 0.00 N ATOM 82 CA VAL A 5 2.278 1.466 -2.671 1.00 0.00 C ATOM 83 C VAL A 5 1.116 1.816 -3.594 1.00 0.00 C ATOM 84 O VAL A 5 0.677 2.962 -3.646 1.00 0.00 O ATOM 85 CB VAL A 5 1.716 1.019 -1.303 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.627 1.937 -0.803 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.176 -0.379 -1.417 1.00 0.00 C ATOM 0 H VAL A 5 2.836 3.455 -2.278 1.00 0.00 H new ATOM 0 HA VAL A 5 2.841 0.638 -3.102 1.00 0.00 H new ATOM 0 HB VAL A 5 2.534 1.056 -0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.265 1.580 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.024 2.946 -0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.196 1.949 -1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.779 -0.696 -0.452 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.381 -0.402 -2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.976 -1.055 -1.720 1.00 0.00 H new ATOM 97 N VAL A 6 0.623 0.809 -4.310 1.00 0.00 N ATOM 98 CA VAL A 6 -0.492 0.980 -5.224 1.00 0.00 C ATOM 99 C VAL A 6 -1.512 -0.146 -5.060 1.00 0.00 C ATOM 100 O VAL A 6 -1.231 -1.309 -5.343 1.00 0.00 O ATOM 101 CB VAL A 6 0.003 1.021 -6.684 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.102 2.059 -6.842 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.511 -0.346 -7.108 1.00 0.00 C ATOM 0 H VAL A 6 0.987 -0.143 -4.270 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.974 1.928 -4.984 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.834 1.298 -7.325 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.441 2.076 -7.878 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.716 3.042 -6.571 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.939 1.805 -6.191 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.857 -0.301 -8.141 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.336 -0.644 -6.461 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.295 -1.075 -7.027 1.00 0.00 H new ATOM 113 N ASN A 7 -2.700 0.214 -4.605 1.00 0.00 N ATOM 114 CA ASN A 7 -3.770 -0.757 -4.400 1.00 0.00 C ATOM 115 C ASN A 7 -4.527 -1.021 -5.697 1.00 0.00 C ATOM 116 O ASN A 7 -4.941 -0.089 -6.385 1.00 0.00 O ATOM 117 CB ASN A 7 -4.745 -0.259 -3.317 1.00 0.00 C ATOM 118 CG ASN A 7 -6.114 -0.928 -3.384 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.442 -1.792 -2.572 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.925 -0.526 -4.357 1.00 0.00 N ATOM 0 H ASN A 7 -2.952 1.174 -4.369 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.316 -1.691 -4.070 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.308 -0.438 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.870 0.819 -3.418 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.854 -0.937 -4.449 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.618 0.193 -5.012 1.00 0.00 H new ATOM 127 N LYS A 8 -4.726 -2.297 -6.016 1.00 0.00 N ATOM 128 CA LYS A 8 -5.458 -2.660 -7.224 1.00 0.00 C ATOM 129 C LYS A 8 -6.425 -3.813 -6.959 1.00 0.00 C ATOM 130 O LYS A 8 -6.010 -4.933 -6.673 1.00 0.00 O ATOM 131 CB LYS A 8 -4.485 -3.045 -8.341 1.00 0.00 C ATOM 132 CG LYS A 8 -5.157 -3.293 -9.675 1.00 0.00 C ATOM 133 CD LYS A 8 -5.757 -2.016 -10.240 1.00 0.00 C ATOM 134 CE LYS A 8 -4.676 -1.043 -10.685 1.00 0.00 C ATOM 135 NZ LYS A 8 -4.999 0.358 -10.292 1.00 0.00 N ATOM 0 H LYS A 8 -4.395 -3.087 -5.462 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.037 -1.791 -7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.747 -2.251 -8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.943 -3.943 -8.045 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.431 -3.699 -10.380 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.939 -4.043 -9.556 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.401 -2.258 -11.086 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.386 -1.543 -9.486 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.722 -1.333 -10.245 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.559 -1.099 -11.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.240 0.992 -10.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.897 0.644 -10.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.086 0.417 -9.257 1.00 0.00 H new ATOM 149 N GLY A 9 -7.716 -3.533 -7.071 1.00 0.00 N ATOM 150 CA GLY A 9 -8.717 -4.556 -6.846 1.00 0.00 C ATOM 151 C GLY A 9 -9.638 -4.720 -8.041 1.00 0.00 C ATOM 152 O GLY A 9 -9.189 -5.039 -9.143 1.00 0.00 O ATOM 0 H GLY A 9 -8.088 -2.615 -7.314 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.225 -5.505 -6.634 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.307 -4.299 -5.966 1.00 0.00 H new ATOM 156 N GLN A 10 -10.935 -4.502 -7.829 1.00 0.00 N ATOM 157 CA GLN A 10 -11.917 -4.631 -8.901 1.00 0.00 C ATOM 158 C GLN A 10 -12.618 -3.305 -9.158 1.00 0.00 C ATOM 159 O GLN A 10 -13.035 -3.025 -10.284 1.00 0.00 O ATOM 160 CB GLN A 10 -12.948 -5.705 -8.550 1.00 0.00 C ATOM 161 CG GLN A 10 -12.335 -7.079 -8.311 1.00 0.00 C ATOM 162 CD GLN A 10 -12.517 -7.560 -6.888 1.00 0.00 C ATOM 163 OE1 GLN A 10 -11.870 -7.061 -5.962 1.00 0.00 O ATOM 164 NE2 GLN A 10 -13.396 -8.537 -6.700 1.00 0.00 N ATOM 0 H GLN A 10 -11.328 -4.236 -6.926 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.390 -4.925 -9.809 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.492 -5.398 -7.657 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.677 -5.776 -9.358 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.788 -7.798 -8.994 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.271 -7.043 -8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.909 -8.921 -7.493 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.558 -8.904 -5.762 1.00 0.00 H new ATOM 173 N ASN A 11 -12.758 -2.489 -8.118 1.00 0.00 N ATOM 174 CA ASN A 11 -13.420 -1.198 -8.243 1.00 0.00 C ATOM 175 C ASN A 11 -12.851 -0.190 -7.247 1.00 0.00 C ATOM 176 O ASN A 11 -13.597 0.570 -6.628 1.00 0.00 O ATOM 177 CB ASN A 11 -14.922 -1.364 -8.016 1.00 0.00 C ATOM 178 CG ASN A 11 -15.730 -0.274 -8.675 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.500 0.432 -8.023 1.00 0.00 O ATOM 180 ND2 ASN A 11 -15.567 -0.128 -9.986 1.00 0.00 N ATOM 0 H ASN A 11 -12.421 -2.701 -7.179 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.243 -0.818 -9.249 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.240 -2.332 -8.403 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.126 -1.366 -6.945 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.090 0.589 -10.488 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.919 -0.733 -10.490 1.00 0.00 H new ATOM 187 N ALA A 12 -11.530 -0.182 -7.095 1.00 0.00 N ATOM 188 CA ALA A 12 -10.881 0.740 -6.171 1.00 0.00 C ATOM 189 C ALA A 12 -9.370 0.761 -6.369 1.00 0.00 C ATOM 190 O ALA A 12 -8.703 -0.265 -6.246 1.00 0.00 O ATOM 191 CB ALA A 12 -11.220 0.369 -4.734 1.00 0.00 C ATOM 0 H ALA A 12 -10.892 -0.800 -7.597 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.257 1.742 -6.380 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.730 1.065 -4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.299 0.420 -4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.874 -0.644 -4.529 1.00 0.00 H new ATOM 197 N PHE A 13 -8.835 1.939 -6.667 1.00 0.00 N ATOM 198 CA PHE A 13 -7.403 2.109 -6.876 1.00 0.00 C ATOM 199 C PHE A 13 -6.851 3.199 -5.961 1.00 0.00 C ATOM 200 O PHE A 13 -7.223 4.369 -6.084 1.00 0.00 O ATOM 201 CB PHE A 13 -7.109 2.454 -8.337 1.00 0.00 C ATOM 202 CG PHE A 13 -8.063 3.458 -8.916 1.00 0.00 C ATOM 203 CD1 PHE A 13 -7.804 4.814 -8.810 1.00 0.00 C ATOM 204 CD2 PHE A 13 -9.213 3.043 -9.558 1.00 0.00 C ATOM 205 CE1 PHE A 13 -8.681 5.740 -9.340 1.00 0.00 C ATOM 206 CE2 PHE A 13 -10.099 3.966 -10.096 1.00 0.00 C ATOM 207 CZ PHE A 13 -9.833 5.316 -9.985 1.00 0.00 C ATOM 0 H PHE A 13 -9.377 2.797 -6.770 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.912 1.167 -6.633 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.093 2.843 -8.414 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.147 1.542 -8.933 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.909 5.150 -8.309 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.426 1.987 -9.642 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.469 6.795 -9.252 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.993 3.629 -10.600 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.520 6.039 -10.399 1.00 0.00 H new ATOM 217 N TYR A 14 -5.972 2.809 -5.049 1.00 0.00 N ATOM 218 CA TYR A 14 -5.372 3.749 -4.111 1.00 0.00 C ATOM 219 C TYR A 14 -3.881 3.466 -3.953 1.00 0.00 C ATOM 220 O TYR A 14 -3.485 2.337 -3.686 1.00 0.00 O ATOM 221 CB TYR A 14 -6.076 3.654 -2.753 1.00 0.00 C ATOM 222 CG TYR A 14 -5.188 3.990 -1.574 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.424 3.009 -0.951 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.109 5.288 -1.089 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.610 3.315 0.118 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.297 5.600 -0.016 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.549 4.610 0.582 1.00 0.00 C ATOM 228 OH TYR A 14 -2.749 4.915 1.660 1.00 0.00 O ATOM 0 H TYR A 14 -5.657 1.845 -4.938 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.492 4.759 -4.503 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.934 4.327 -2.752 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.464 2.643 -2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.469 1.992 -1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.692 6.067 -1.558 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.022 2.542 0.590 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.249 6.614 0.352 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.809 4.783 1.417 1.00 0.00 H new ATOM 238 N GLU A 15 -3.056 4.494 -4.101 1.00 0.00 N ATOM 239 CA GLU A 15 -1.622 4.329 -3.960 1.00 0.00 C ATOM 240 C GLU A 15 -1.036 5.439 -3.099 1.00 0.00 C ATOM 241 O GLU A 15 -1.358 6.615 -3.267 1.00 0.00 O ATOM 242 CB GLU A 15 -0.945 4.292 -5.337 1.00 0.00 C ATOM 243 CG GLU A 15 0.150 5.327 -5.517 1.00 0.00 C ATOM 244 CD GLU A 15 0.578 5.488 -6.962 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.175 5.048 -7.857 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.666 6.053 -7.200 1.00 0.00 O ATOM 0 H GLU A 15 -3.356 5.444 -4.317 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.433 3.378 -3.462 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.522 3.300 -5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.702 4.442 -6.106 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.199 6.287 -5.138 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.014 5.042 -4.917 1.00 0.00 H new ATOM 253 N THR A 16 -0.171 5.050 -2.181 1.00 0.00 N ATOM 254 CA THR A 16 0.477 5.990 -1.291 1.00 0.00 C ATOM 255 C THR A 16 1.950 5.652 -1.098 1.00 0.00 C ATOM 256 O THR A 16 2.350 4.488 -1.094 1.00 0.00 O ATOM 257 CB THR A 16 -0.230 6.015 0.060 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.832 4.763 0.329 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.304 7.078 0.148 1.00 0.00 C ATOM 0 H THR A 16 0.100 4.078 -2.033 1.00 0.00 H new ATOM 0 HA THR A 16 0.413 6.977 -1.750 1.00 0.00 H new ATOM 0 HB THR A 16 0.543 6.244 0.794 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.682 4.698 -0.155 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.769 7.044 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.858 8.060 -0.009 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.059 6.896 -0.616 1.00 0.00 H new ATOM 267 N LEU A 17 2.732 6.698 -0.924 1.00 0.00 N ATOM 268 CA LEU A 17 4.171 6.598 -0.701 1.00 0.00 C ATOM 269 C LEU A 17 4.546 7.289 0.609 1.00 0.00 C ATOM 270 O LEU A 17 4.344 8.494 0.758 1.00 0.00 O ATOM 271 CB LEU A 17 4.928 7.242 -1.859 1.00 0.00 C ATOM 272 CG LEU A 17 4.404 8.609 -2.299 1.00 0.00 C ATOM 273 CD1 LEU A 17 5.343 9.700 -1.839 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.224 8.643 -3.808 1.00 0.00 C ATOM 0 H LEU A 17 2.387 7.658 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 17 4.444 5.544 -0.640 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.975 7.346 -1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.896 6.566 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 17 3.431 8.781 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.959 10.669 -2.158 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.419 9.680 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.329 9.539 -2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.850 9.622 -4.108 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.182 8.456 -4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.510 7.875 -4.107 1.00 0.00 H new ATOM 286 N THR A 18 5.074 6.527 1.565 1.00 0.00 N ATOM 287 CA THR A 18 5.446 7.091 2.860 1.00 0.00 C ATOM 288 C THR A 18 6.783 6.547 3.368 1.00 0.00 C ATOM 289 O THR A 18 7.180 5.427 3.043 1.00 0.00 O ATOM 290 CB THR A 18 4.339 6.823 3.889 1.00 0.00 C ATOM 291 OG1 THR A 18 4.312 7.844 4.870 1.00 0.00 O ATOM 292 CG2 THR A 18 4.477 5.498 4.615 1.00 0.00 C ATOM 0 H THR A 18 5.252 5.527 1.469 1.00 0.00 H new ATOM 0 HA THR A 18 5.566 8.166 2.724 1.00 0.00 H new ATOM 0 HB THR A 18 3.418 6.797 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.599 7.658 5.516 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.657 5.384 5.324 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.448 4.682 3.892 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.426 5.474 5.151 1.00 0.00 H new ATOM 300 N LYS A 19 7.461 7.355 4.184 1.00 0.00 N ATOM 301 CA LYS A 19 8.741 6.970 4.767 1.00 0.00 C ATOM 302 C LYS A 19 8.531 5.856 5.789 1.00 0.00 C ATOM 303 O LYS A 19 7.719 5.993 6.704 1.00 0.00 O ATOM 304 CB LYS A 19 9.400 8.178 5.441 1.00 0.00 C ATOM 305 CG LYS A 19 10.057 9.140 4.474 1.00 0.00 C ATOM 306 CD LYS A 19 9.181 9.422 3.264 1.00 0.00 C ATOM 307 CE LYS A 19 9.903 10.297 2.245 1.00 0.00 C ATOM 308 NZ LYS A 19 9.264 10.216 0.901 1.00 0.00 N ATOM 0 H LYS A 19 7.140 8.284 4.456 1.00 0.00 H new ATOM 0 HA LYS A 19 9.395 6.609 3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.647 8.716 6.017 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.149 7.823 6.149 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.277 10.076 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.010 8.726 4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.890 8.481 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.264 9.916 3.584 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.901 11.332 2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.945 9.987 2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.781 10.823 0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.288 9.232 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.276 10.536 0.966 1.00 0.00 H new ATOM 322 N ALA A 20 9.242 4.747 5.621 1.00 0.00 N ATOM 323 CA ALA A 20 9.095 3.612 6.527 1.00 0.00 C ATOM 324 C ALA A 20 10.395 3.243 7.232 1.00 0.00 C ATOM 325 O ALA A 20 10.471 2.220 7.910 1.00 0.00 O ATOM 326 CB ALA A 20 8.568 2.421 5.762 1.00 0.00 C ATOM 0 H ALA A 20 9.921 4.609 4.872 1.00 0.00 H new ATOM 0 HA ALA A 20 8.389 3.907 7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.458 1.574 6.439 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.599 2.667 5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.266 2.162 4.966 1.00 0.00 H new ATOM 332 N VAL A 21 11.413 4.070 7.068 1.00 0.00 N ATOM 333 CA VAL A 21 12.709 3.819 7.694 1.00 0.00 C ATOM 334 C VAL A 21 13.413 2.599 7.095 1.00 0.00 C ATOM 335 O VAL A 21 14.491 2.724 6.514 1.00 0.00 O ATOM 336 CB VAL A 21 12.569 3.615 9.216 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.939 3.583 9.878 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.699 4.704 9.825 1.00 0.00 C ATOM 0 H VAL A 21 11.372 4.922 6.508 1.00 0.00 H new ATOM 0 HA VAL A 21 13.314 4.704 7.499 1.00 0.00 H new ATOM 0 HB VAL A 21 12.083 2.655 9.392 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.821 3.438 10.952 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.524 2.762 9.463 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.454 4.526 9.693 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.612 4.542 10.899 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.152 5.678 9.640 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.708 4.673 9.373 1.00 0.00 H new ATOM 348 N ASP A 22 12.810 1.418 7.244 1.00 0.00 N ATOM 349 CA ASP A 22 13.398 0.191 6.726 1.00 0.00 C ATOM 350 C ASP A 22 12.432 -0.547 5.799 1.00 0.00 C ATOM 351 O ASP A 22 11.438 0.011 5.338 1.00 0.00 O ATOM 352 CB ASP A 22 13.816 -0.720 7.884 1.00 0.00 C ATOM 353 CG ASP A 22 15.200 -1.308 7.687 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.054 -0.627 7.081 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.428 -2.449 8.139 1.00 0.00 O ATOM 0 H ASP A 22 11.916 1.290 7.719 1.00 0.00 H new ATOM 0 HA ASP A 22 14.278 0.462 6.143 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.794 -0.153 8.815 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.092 -1.528 7.986 1.00 0.00 H new ATOM 360 N ALA A 23 12.745 -1.809 5.530 1.00 0.00 N ATOM 361 CA ALA A 23 11.928 -2.643 4.650 1.00 0.00 C ATOM 362 C ALA A 23 10.732 -3.241 5.383 1.00 0.00 C ATOM 363 O ALA A 23 9.594 -2.825 5.170 1.00 0.00 O ATOM 364 CB ALA A 23 12.777 -3.748 4.038 1.00 0.00 C ATOM 0 H ALA A 23 13.565 -2.282 5.911 1.00 0.00 H new ATOM 0 HA ALA A 23 11.540 -2.004 3.856 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.158 -4.363 3.385 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.588 -3.306 3.459 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.194 -4.368 4.831 1.00 0.00 H new ATOM 370 N GLU A 24 10.993 -4.218 6.251 1.00 0.00 N ATOM 371 CA GLU A 24 9.923 -4.861 7.013 1.00 0.00 C ATOM 372 C GLU A 24 9.134 -3.827 7.802 1.00 0.00 C ATOM 373 O GLU A 24 7.975 -4.044 8.153 1.00 0.00 O ATOM 374 CB GLU A 24 10.486 -5.916 7.960 1.00 0.00 C ATOM 375 CG GLU A 24 11.578 -6.774 7.342 1.00 0.00 C ATOM 376 CD GLU A 24 12.962 -6.400 7.837 1.00 0.00 C ATOM 377 OE1 GLU A 24 13.349 -5.223 7.687 1.00 0.00 O ATOM 378 OE2 GLU A 24 13.659 -7.286 8.375 1.00 0.00 O ATOM 0 H GLU A 24 11.927 -4.579 6.443 1.00 0.00 H new ATOM 0 HA GLU A 24 9.256 -5.351 6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.884 -5.421 8.846 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.674 -6.562 8.293 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.385 -7.822 7.571 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.544 -6.673 6.257 1.00 0.00 H new ATOM 385 N THR A 25 9.764 -2.686 8.036 1.00 0.00 N ATOM 386 CA THR A 25 9.130 -1.584 8.732 1.00 0.00 C ATOM 387 C THR A 25 8.122 -0.974 7.785 1.00 0.00 C ATOM 388 O THR A 25 7.021 -0.608 8.174 1.00 0.00 O ATOM 389 CB THR A 25 10.164 -0.543 9.163 1.00 0.00 C ATOM 390 OG1 THR A 25 11.248 -1.158 9.837 1.00 0.00 O ATOM 391 CG2 THR A 25 9.596 0.519 10.081 1.00 0.00 C ATOM 0 H THR A 25 10.725 -2.501 7.749 1.00 0.00 H new ATOM 0 HA THR A 25 8.639 -1.940 9.638 1.00 0.00 H new ATOM 0 HB THR A 25 10.494 -0.066 8.240 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.898 -0.475 10.102 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.381 1.226 10.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.790 1.048 9.571 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.207 0.049 10.984 1.00 0.00 H new ATOM 399 N ALA A 26 8.499 -0.938 6.513 1.00 0.00 N ATOM 400 CA ALA A 26 7.617 -0.454 5.477 1.00 0.00 C ATOM 401 C ALA A 26 6.624 -1.555 5.164 1.00 0.00 C ATOM 402 O ALA A 26 5.535 -1.314 4.659 1.00 0.00 O ATOM 403 CB ALA A 26 8.404 -0.067 4.236 1.00 0.00 C ATOM 0 H ALA A 26 9.415 -1.241 6.181 1.00 0.00 H new ATOM 0 HA ALA A 26 7.093 0.440 5.816 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.719 0.295 3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.116 0.719 4.487 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.942 -0.937 3.861 1.00 0.00 H new ATOM 409 N ARG A 27 7.016 -2.781 5.501 1.00 0.00 N ATOM 410 CA ARG A 27 6.166 -3.934 5.288 1.00 0.00 C ATOM 411 C ARG A 27 5.099 -3.992 6.363 1.00 0.00 C ATOM 412 O ARG A 27 3.939 -4.258 6.073 1.00 0.00 O ATOM 413 CB ARG A 27 6.997 -5.220 5.298 1.00 0.00 C ATOM 414 CG ARG A 27 6.244 -6.433 4.780 1.00 0.00 C ATOM 415 CD ARG A 27 6.125 -6.403 3.265 1.00 0.00 C ATOM 416 NE ARG A 27 5.774 -7.711 2.717 1.00 0.00 N ATOM 417 CZ ARG A 27 5.897 -8.034 1.431 1.00 0.00 C ATOM 418 NH1 ARG A 27 6.362 -7.147 0.559 1.00 0.00 N ATOM 419 NH2 ARG A 27 5.554 -9.244 1.017 1.00 0.00 N ATOM 0 H ARG A 27 7.920 -2.995 5.923 1.00 0.00 H new ATOM 0 HA ARG A 27 5.685 -3.841 4.314 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.890 -5.071 4.691 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.333 -5.418 6.316 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.759 -7.343 5.089 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.249 -6.464 5.225 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.368 -5.674 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.069 -6.071 2.834 1.00 0.00 H new ATOM 0 HE ARG A 27 5.413 -8.419 3.357 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.627 -6.213 0.873 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.454 -7.399 -0.425 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.196 -9.928 1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.648 -9.492 0.032 1.00 0.00 H new ATOM 433 N ASN A 28 5.503 -3.737 7.604 1.00 0.00 N ATOM 434 CA ASN A 28 4.577 -3.769 8.733 1.00 0.00 C ATOM 435 C ASN A 28 3.968 -2.397 9.022 1.00 0.00 C ATOM 436 O ASN A 28 2.760 -2.277 9.196 1.00 0.00 O ATOM 437 CB ASN A 28 5.290 -4.290 9.982 1.00 0.00 C ATOM 438 CG ASN A 28 4.390 -5.153 10.844 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.002 -4.761 11.945 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.051 -6.338 10.347 1.00 0.00 N ATOM 0 H ASN A 28 6.465 -3.506 7.854 1.00 0.00 H new ATOM 0 HA ASN A 28 3.762 -4.441 8.463 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.165 -4.867 9.683 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.651 -3.446 10.570 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.447 -6.962 10.882 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.395 -6.624 9.430 1.00 0.00 H new ATOM 447 N ALA A 29 4.808 -1.370 9.095 1.00 0.00 N ATOM 448 CA ALA A 29 4.337 -0.018 9.390 1.00 0.00 C ATOM 449 C ALA A 29 3.500 0.562 8.253 1.00 0.00 C ATOM 450 O ALA A 29 2.408 1.082 8.481 1.00 0.00 O ATOM 451 CB ALA A 29 5.513 0.900 9.684 1.00 0.00 C ATOM 0 H ALA A 29 5.815 -1.446 8.955 1.00 0.00 H new ATOM 0 HA ALA A 29 3.698 -0.087 10.270 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.146 1.903 9.902 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.064 0.521 10.544 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.173 0.935 8.817 1.00 0.00 H new ATOM 457 N PHE A 30 4.022 0.488 7.034 1.00 0.00 N ATOM 458 CA PHE A 30 3.323 1.029 5.874 1.00 0.00 C ATOM 459 C PHE A 30 2.033 0.266 5.590 1.00 0.00 C ATOM 460 O PHE A 30 0.979 0.872 5.406 1.00 0.00 O ATOM 461 CB PHE A 30 4.235 0.993 4.645 1.00 0.00 C ATOM 462 CG PHE A 30 3.935 2.024 3.591 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.978 3.010 3.784 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.626 1.996 2.392 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.722 3.946 2.798 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.374 2.924 1.405 1.00 0.00 C ATOM 467 CZ PHE A 30 3.421 3.902 1.608 1.00 0.00 C ATOM 0 H PHE A 30 4.924 0.060 6.823 1.00 0.00 H new ATOM 0 HA PHE A 30 3.058 2.062 6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.266 1.123 4.974 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.168 0.004 4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.428 3.047 4.713 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.374 1.235 2.227 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.976 4.710 2.959 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.921 2.886 0.474 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.222 4.632 0.837 1.00 0.00 H new ATOM 477 N ILE A 31 2.114 -1.062 5.534 1.00 0.00 N ATOM 478 CA ILE A 31 0.957 -1.881 5.254 1.00 0.00 C ATOM 479 C ILE A 31 -0.254 -1.502 6.103 1.00 0.00 C ATOM 480 O ILE A 31 -1.388 -1.590 5.642 1.00 0.00 O ATOM 481 CB ILE A 31 1.297 -3.354 5.457 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.239 -4.238 4.838 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.492 -3.686 6.917 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.842 -5.384 4.076 1.00 0.00 C ATOM 0 H ILE A 31 2.976 -1.587 5.681 1.00 0.00 H new ATOM 0 HA ILE A 31 0.685 -1.703 4.213 1.00 0.00 H new ATOM 0 HB ILE A 31 2.243 -3.546 4.951 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.413 -4.626 5.620 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.384 -3.645 4.169 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.733 -4.744 7.021 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.308 -3.087 7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.576 -3.467 7.465 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.047 -5.994 3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.474 -4.997 3.276 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.443 -5.993 4.751 1.00 0.00 H new ATOM 496 N GLN A 32 -0.014 -1.080 7.337 1.00 0.00 N ATOM 497 CA GLN A 32 -1.107 -0.693 8.229 1.00 0.00 C ATOM 498 C GLN A 32 -1.779 0.581 7.741 1.00 0.00 C ATOM 499 O GLN A 32 -3.002 0.649 7.628 1.00 0.00 O ATOM 500 CB GLN A 32 -0.597 -0.487 9.656 1.00 0.00 C ATOM 501 CG GLN A 32 0.366 -1.563 10.119 1.00 0.00 C ATOM 502 CD GLN A 32 -0.149 -2.335 11.320 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.042 -1.875 12.031 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.413 -3.515 11.548 1.00 0.00 N ATOM 0 H GLN A 32 0.918 -0.996 7.744 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.837 -1.502 8.226 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.103 0.483 9.720 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.448 -0.456 10.336 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.551 -2.257 9.299 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.323 -1.105 10.370 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.150 -3.856 10.932 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.108 -4.081 12.340 1.00 0.00 H new ATOM 513 N SER A 33 -0.966 1.589 7.456 1.00 0.00 N ATOM 514 CA SER A 33 -1.474 2.867 6.982 1.00 0.00 C ATOM 515 C SER A 33 -1.977 2.746 5.556 1.00 0.00 C ATOM 516 O SER A 33 -3.040 3.265 5.216 1.00 0.00 O ATOM 517 CB SER A 33 -0.391 3.943 7.070 1.00 0.00 C ATOM 518 OG SER A 33 -0.322 4.493 8.374 1.00 0.00 O ATOM 0 H SER A 33 0.049 1.545 7.545 1.00 0.00 H new ATOM 0 HA SER A 33 -2.307 3.159 7.621 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.574 3.514 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.600 4.734 6.349 1.00 0.00 H new ATOM 0 HG SER A 33 0.379 5.177 8.404 1.00 0.00 H new ATOM 524 N LEU A 34 -1.220 2.043 4.724 1.00 0.00 N ATOM 525 CA LEU A 34 -1.615 1.846 3.341 1.00 0.00 C ATOM 526 C LEU A 34 -2.933 1.102 3.305 1.00 0.00 C ATOM 527 O LEU A 34 -3.815 1.405 2.501 1.00 0.00 O ATOM 528 CB LEU A 34 -0.505 1.113 2.570 1.00 0.00 C ATOM 529 CG LEU A 34 -0.910 -0.045 1.643 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.350 -1.264 2.432 1.00 0.00 C ATOM 531 CD2 LEU A 34 -1.998 0.374 0.692 1.00 0.00 C ATOM 0 H LEU A 34 -0.336 1.604 4.982 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.758 2.807 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.027 1.851 1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.206 0.724 3.299 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.026 -0.314 1.064 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.629 -2.062 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.531 -1.602 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.207 -1.005 3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.263 -0.466 0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.875 0.689 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.646 1.203 0.078 1.00 0.00 H new ATOM 543 N LYS A 35 -3.082 0.159 4.220 1.00 0.00 N ATOM 544 CA LYS A 35 -4.315 -0.593 4.327 1.00 0.00 C ATOM 545 C LYS A 35 -5.344 0.262 5.033 1.00 0.00 C ATOM 546 O LYS A 35 -6.541 0.161 4.779 1.00 0.00 O ATOM 547 CB LYS A 35 -4.092 -1.892 5.083 1.00 0.00 C ATOM 548 CG LYS A 35 -3.477 -2.985 4.220 1.00 0.00 C ATOM 549 CD LYS A 35 -4.128 -4.335 4.476 1.00 0.00 C ATOM 550 CE LYS A 35 -3.097 -5.394 4.835 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.295 -5.814 3.653 1.00 0.00 N ATOM 0 H LYS A 35 -2.365 -0.102 4.897 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.671 -0.850 3.329 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.442 -1.702 5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.045 -2.243 5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.585 -2.722 3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.408 -3.052 4.424 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.853 -4.243 5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.679 -4.648 3.589 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.431 -5.005 5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.602 -6.263 5.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.676 -6.607 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.934 -6.114 2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.715 -5.015 3.326 1.00 0.00 H new ATOM 565 N ASP A 36 -4.863 1.142 5.906 1.00 0.00 N ATOM 566 CA ASP A 36 -5.751 2.046 6.614 1.00 0.00 C ATOM 567 C ASP A 36 -6.633 2.776 5.604 1.00 0.00 C ATOM 568 O ASP A 36 -7.754 3.179 5.914 1.00 0.00 O ATOM 569 CB ASP A 36 -4.951 3.054 7.444 1.00 0.00 C ATOM 570 CG ASP A 36 -5.806 3.757 8.479 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.164 3.114 9.489 1.00 0.00 O ATOM 572 OD2 ASP A 36 -6.117 4.949 8.281 1.00 0.00 O ATOM 0 H ASP A 36 -3.875 1.245 6.136 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.376 1.469 7.296 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.130 2.539 7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.506 3.795 6.780 1.00 0.00 H new ATOM 577 N ASP A 37 -6.114 2.925 4.382 1.00 0.00 N ATOM 578 CA ASP A 37 -6.850 3.585 3.311 1.00 0.00 C ATOM 579 C ASP A 37 -7.618 2.563 2.471 1.00 0.00 C ATOM 580 O ASP A 37 -8.809 2.726 2.213 1.00 0.00 O ATOM 581 CB ASP A 37 -5.893 4.382 2.424 1.00 0.00 C ATOM 582 CG ASP A 37 -5.900 5.862 2.749 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.144 6.274 3.654 1.00 0.00 O ATOM 584 OD2 ASP A 37 -6.660 6.610 2.100 1.00 0.00 O ATOM 0 H ASP A 37 -5.186 2.596 4.114 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.568 4.270 3.762 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.882 3.992 2.543 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.169 4.241 1.379 1.00 0.00 H new ATOM 589 N GLY A 38 -6.921 1.509 2.049 1.00 0.00 N ATOM 590 CA GLY A 38 -7.546 0.474 1.243 1.00 0.00 C ATOM 591 C GLY A 38 -7.202 -0.923 1.728 1.00 0.00 C ATOM 592 O GLY A 38 -6.722 -1.756 0.958 1.00 0.00 O ATOM 0 H GLY A 38 -5.933 1.354 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.628 0.606 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.229 0.584 0.206 1.00 0.00 H new ATOM 596 N VAL A 39 -7.441 -1.171 3.010 1.00 0.00 N ATOM 597 CA VAL A 39 -7.152 -2.469 3.623 1.00 0.00 C ATOM 598 C VAL A 39 -7.744 -3.622 2.816 1.00 0.00 C ATOM 599 O VAL A 39 -7.105 -4.661 2.645 1.00 0.00 O ATOM 600 CB VAL A 39 -7.688 -2.544 5.074 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.003 -1.790 5.215 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.856 -3.993 5.509 1.00 0.00 C ATOM 0 H VAL A 39 -7.838 -0.486 3.653 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.066 -2.566 3.635 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.955 -2.068 5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.354 -1.861 6.244 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.852 -0.743 4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.746 -2.226 4.547 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.233 -4.025 6.531 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.562 -4.492 4.846 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.893 -4.501 5.462 1.00 0.00 H new ATOM 612 N GLN A 40 -8.980 -3.438 2.361 1.00 0.00 N ATOM 613 CA GLN A 40 -9.712 -4.456 1.590 1.00 0.00 C ATOM 614 C GLN A 40 -8.789 -5.315 0.729 1.00 0.00 C ATOM 615 O GLN A 40 -9.075 -6.484 0.471 1.00 0.00 O ATOM 616 CB GLN A 40 -10.756 -3.797 0.682 1.00 0.00 C ATOM 617 CG GLN A 40 -11.366 -2.528 1.253 1.00 0.00 C ATOM 618 CD GLN A 40 -11.914 -2.721 2.653 1.00 0.00 C ATOM 619 OE1 GLN A 40 -12.431 -3.786 2.988 1.00 0.00 O ATOM 620 NE2 GLN A 40 -11.804 -1.687 3.479 1.00 0.00 N ATOM 0 H GLN A 40 -9.509 -2.579 2.513 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.198 -5.102 2.321 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.292 -3.564 -0.277 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.554 -4.513 0.485 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.611 -1.742 1.268 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -12.168 -2.188 0.597 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.368 -0.822 3.159 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.156 -1.757 4.434 1.00 0.00 H new ATOM 629 N GLY A 41 -7.691 -4.729 0.283 1.00 0.00 N ATOM 630 CA GLY A 41 -6.750 -5.455 -0.549 1.00 0.00 C ATOM 631 C GLY A 41 -5.462 -5.804 0.170 1.00 0.00 C ATOM 632 O GLY A 41 -5.125 -5.205 1.191 1.00 0.00 O ATOM 0 H GLY A 41 -7.432 -3.763 0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.221 -6.372 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.516 -4.856 -1.429 1.00 0.00 H new ATOM 636 N VAL A 42 -4.733 -6.765 -0.385 1.00 0.00 N ATOM 637 CA VAL A 42 -3.455 -7.194 0.178 1.00 0.00 C ATOM 638 C VAL A 42 -2.347 -6.894 -0.819 1.00 0.00 C ATOM 639 O VAL A 42 -2.524 -7.111 -2.018 1.00 0.00 O ATOM 640 CB VAL A 42 -3.455 -8.697 0.517 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.585 -9.537 -0.743 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.195 -9.069 1.287 1.00 0.00 C ATOM 0 H VAL A 42 -5.006 -7.266 -1.230 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.290 -6.646 1.106 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.318 -8.905 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.583 -10.594 -0.477 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.519 -9.292 -1.249 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.747 -9.328 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.211 -10.134 1.518 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.318 -8.843 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.153 -8.497 2.214 1.00 0.00 H new ATOM 652 N TRP A 43 -1.222 -6.356 -0.356 1.00 0.00 N ATOM 653 CA TRP A 43 -0.161 -6.008 -1.292 1.00 0.00 C ATOM 654 C TRP A 43 0.923 -7.055 -1.463 1.00 0.00 C ATOM 655 O TRP A 43 1.170 -7.895 -0.598 1.00 0.00 O ATOM 656 CB TRP A 43 0.479 -4.660 -0.944 1.00 0.00 C ATOM 657 CG TRP A 43 1.437 -4.653 0.224 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.186 -5.683 0.733 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.763 -3.511 1.010 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.948 -5.237 1.785 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.704 -3.905 1.972 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.341 -2.190 0.986 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.231 -3.012 2.899 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.860 -1.305 1.905 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.794 -1.713 2.848 1.00 0.00 C ATOM 0 H TRP A 43 -1.026 -6.158 0.625 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.674 -5.945 -2.252 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.010 -4.297 -1.824 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.319 -3.947 -0.736 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.178 -6.697 0.361 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.590 -5.806 2.336 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.616 -1.860 0.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.958 -3.330 3.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.535 -0.275 1.892 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.183 -0.994 3.554 1.00 0.00 H new ATOM 676 N THR A 44 1.587 -6.933 -2.604 1.00 0.00 N ATOM 677 CA THR A 44 2.707 -7.769 -2.978 1.00 0.00 C ATOM 678 C THR A 44 3.829 -6.853 -3.439 1.00 0.00 C ATOM 679 O THR A 44 3.832 -6.389 -4.579 1.00 0.00 O ATOM 680 CB THR A 44 2.315 -8.747 -4.082 1.00 0.00 C ATOM 681 OG1 THR A 44 1.159 -8.302 -4.768 1.00 0.00 O ATOM 682 CG2 THR A 44 2.037 -10.128 -3.549 1.00 0.00 C ATOM 0 H THR A 44 1.353 -6.233 -3.308 1.00 0.00 H new ATOM 0 HA THR A 44 3.032 -8.367 -2.127 1.00 0.00 H new ATOM 0 HB THR A 44 3.167 -8.791 -4.761 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.929 -8.944 -5.472 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.762 -10.787 -4.372 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.929 -10.515 -3.057 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.218 -10.083 -2.831 1.00 0.00 H new ATOM 690 N TYR A 45 4.745 -6.542 -2.534 1.00 0.00 N ATOM 691 CA TYR A 45 5.831 -5.622 -2.856 1.00 0.00 C ATOM 692 C TYR A 45 7.055 -6.332 -3.413 1.00 0.00 C ATOM 693 O TYR A 45 7.414 -7.428 -2.983 1.00 0.00 O ATOM 694 CB TYR A 45 6.200 -4.771 -1.629 1.00 0.00 C ATOM 695 CG TYR A 45 7.679 -4.510 -1.445 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.575 -5.533 -1.143 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.175 -3.223 -1.581 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.922 -5.274 -0.978 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.520 -2.959 -1.418 1.00 0.00 C ATOM 700 CZ TYR A 45 10.389 -3.987 -1.117 1.00 0.00 C ATOM 701 OH TYR A 45 11.730 -3.724 -0.955 1.00 0.00 O ATOM 0 H TYR A 45 4.761 -6.907 -1.582 1.00 0.00 H new ATOM 0 HA TYR A 45 5.467 -4.964 -3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.685 -3.813 -1.704 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.821 -5.268 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.211 -6.544 -1.036 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.499 -2.415 -1.818 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.604 -6.077 -0.741 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.891 -1.950 -1.526 1.00 0.00 H new ATOM 0 HH TYR A 45 12.248 -4.531 -1.158 1.00 0.00 H new ATOM 711 N ASP A 46 7.699 -5.667 -4.365 1.00 0.00 N ATOM 712 CA ASP A 46 8.901 -6.179 -4.990 1.00 0.00 C ATOM 713 C ASP A 46 10.116 -5.427 -4.465 1.00 0.00 C ATOM 714 O ASP A 46 9.994 -4.314 -3.951 1.00 0.00 O ATOM 715 CB ASP A 46 8.808 -6.020 -6.502 1.00 0.00 C ATOM 716 CG ASP A 46 9.165 -7.299 -7.240 1.00 0.00 C ATOM 717 OD1 ASP A 46 8.983 -8.389 -6.658 1.00 0.00 O ATOM 718 OD2 ASP A 46 9.623 -7.208 -8.396 1.00 0.00 O ATOM 0 H ASP A 46 7.399 -4.760 -4.721 1.00 0.00 H new ATOM 0 HA ASP A 46 9.004 -7.237 -4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.796 -5.718 -6.772 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.475 -5.220 -6.823 1.00 0.00 H new ATOM 723 N ASP A 47 11.283 -6.030 -4.623 1.00 0.00 N ATOM 724 CA ASP A 47 12.525 -5.415 -4.190 1.00 0.00 C ATOM 725 C ASP A 47 13.141 -4.683 -5.363 1.00 0.00 C ATOM 726 O ASP A 47 13.731 -3.612 -5.222 1.00 0.00 O ATOM 727 CB ASP A 47 13.479 -6.482 -3.674 1.00 0.00 C ATOM 728 CG ASP A 47 13.920 -6.243 -2.250 1.00 0.00 C ATOM 729 OD1 ASP A 47 13.825 -5.086 -1.789 1.00 0.00 O ATOM 730 OD2 ASP A 47 14.359 -7.208 -1.590 1.00 0.00 O ATOM 0 H ASP A 47 11.395 -6.949 -5.050 1.00 0.00 H new ATOM 0 HA ASP A 47 12.329 -4.710 -3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.995 -7.456 -3.739 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.357 -6.518 -4.319 1.00 0.00 H new ATOM 735 N ALA A 48 12.961 -5.276 -6.521 1.00 0.00 N ATOM 736 CA ALA A 48 13.452 -4.726 -7.769 1.00 0.00 C ATOM 737 C ALA A 48 12.849 -3.349 -8.008 1.00 0.00 C ATOM 738 O ALA A 48 13.506 -2.448 -8.529 1.00 0.00 O ATOM 739 CB ALA A 48 13.076 -5.665 -8.894 1.00 0.00 C ATOM 0 H ALA A 48 12.466 -6.161 -6.627 1.00 0.00 H new ATOM 0 HA ALA A 48 14.536 -4.621 -7.725 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.439 -5.263 -9.840 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.526 -6.642 -8.718 1.00 0.00 H new ATOM 0 HB3 ALA A 48 11.992 -5.767 -8.936 1.00 0.00 H new ATOM 745 N THR A 49 11.588 -3.218 -7.635 1.00 0.00 N ATOM 746 CA THR A 49 10.863 -1.967 -7.806 1.00 0.00 C ATOM 747 C THR A 49 10.806 -1.185 -6.497 1.00 0.00 C ATOM 748 O THR A 49 10.899 0.042 -6.494 1.00 0.00 O ATOM 749 CB THR A 49 9.446 -2.240 -8.311 1.00 0.00 C ATOM 750 OG1 THR A 49 8.603 -2.640 -7.244 1.00 0.00 O ATOM 751 CG2 THR A 49 9.385 -3.320 -9.371 1.00 0.00 C ATOM 0 H THR A 49 11.041 -3.966 -7.209 1.00 0.00 H new ATOM 0 HA THR A 49 11.396 -1.367 -8.543 1.00 0.00 H new ATOM 0 HB THR A 49 9.111 -1.301 -8.751 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.079 -1.872 -6.935 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.351 -3.463 -9.685 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.987 -3.022 -10.229 1.00 0.00 H new ATOM 0 HG23 THR A 49 9.773 -4.253 -8.962 1.00 0.00 H new ATOM 759 N LYS A 50 10.639 -1.906 -5.390 1.00 0.00 N ATOM 760 CA LYS A 50 10.555 -1.290 -4.067 1.00 0.00 C ATOM 761 C LYS A 50 9.176 -0.684 -3.865 1.00 0.00 C ATOM 762 O LYS A 50 9.020 0.380 -3.263 1.00 0.00 O ATOM 763 CB LYS A 50 11.618 -0.210 -3.899 1.00 0.00 C ATOM 764 CG LYS A 50 12.981 -0.607 -4.444 1.00 0.00 C ATOM 765 CD LYS A 50 13.522 0.432 -5.416 1.00 0.00 C ATOM 766 CE LYS A 50 14.625 1.263 -4.785 1.00 0.00 C ATOM 767 NZ LYS A 50 14.987 2.431 -5.628 1.00 0.00 N ATOM 0 H LYS A 50 10.559 -2.923 -5.383 1.00 0.00 H new ATOM 0 HA LYS A 50 10.727 -2.064 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.285 0.697 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.715 0.031 -2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.681 -0.732 -3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 50 12.905 -1.571 -4.947 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.905 -0.066 -6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 50 12.712 1.086 -5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 50 14.302 1.610 -3.803 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.506 0.640 -4.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 15.743 2.973 -5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.319 2.100 -6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 14.153 3.039 -5.755 1.00 0.00 H new ATOM 781 N THR A 51 8.181 -1.364 -4.401 1.00 0.00 N ATOM 782 CA THR A 51 6.809 -0.903 -4.306 1.00 0.00 C ATOM 783 C THR A 51 5.857 -2.052 -4.011 1.00 0.00 C ATOM 784 O THR A 51 6.007 -3.143 -4.556 1.00 0.00 O ATOM 785 CB THR A 51 6.409 -0.208 -5.603 1.00 0.00 C ATOM 786 OG1 THR A 51 7.319 -0.518 -6.645 1.00 0.00 O ATOM 787 CG2 THR A 51 6.359 1.295 -5.472 1.00 0.00 C ATOM 0 H THR A 51 8.298 -2.241 -4.909 1.00 0.00 H new ATOM 0 HA THR A 51 6.743 -0.196 -3.479 1.00 0.00 H new ATOM 0 HB THR A 51 5.410 -0.577 -5.835 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.042 -0.063 -7.467 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.069 1.734 -6.427 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.630 1.570 -4.710 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.342 1.668 -5.185 1.00 0.00 H new ATOM 795 N PHE A 52 4.857 -1.791 -3.176 1.00 0.00 N ATOM 796 CA PHE A 52 3.865 -2.807 -2.850 1.00 0.00 C ATOM 797 C PHE A 52 2.541 -2.469 -3.520 1.00 0.00 C ATOM 798 O PHE A 52 2.238 -1.302 -3.753 1.00 0.00 O ATOM 799 CB PHE A 52 3.666 -2.971 -1.329 1.00 0.00 C ATOM 800 CG PHE A 52 4.614 -2.185 -0.457 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.695 -0.807 -0.544 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.429 -2.842 0.455 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.572 -0.101 0.256 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.306 -2.142 1.251 1.00 0.00 C ATOM 805 CZ PHE A 52 6.380 -0.773 1.152 1.00 0.00 C ATOM 0 H PHE A 52 4.713 -0.892 -2.716 1.00 0.00 H new ATOM 0 HA PHE A 52 4.238 -3.759 -3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.646 -2.678 -1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.764 -4.028 -1.080 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.066 -0.278 -1.245 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.374 -3.917 0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.626 0.975 0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.936 -2.668 1.953 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.070 -0.223 1.775 1.00 0.00 H new ATOM 815 N THR A 53 1.763 -3.491 -3.851 1.00 0.00 N ATOM 816 CA THR A 53 0.484 -3.278 -4.507 1.00 0.00 C ATOM 817 C THR A 53 -0.640 -3.941 -3.714 1.00 0.00 C ATOM 818 O THR A 53 -0.838 -5.149 -3.815 1.00 0.00 O ATOM 819 CB THR A 53 0.541 -3.838 -5.934 1.00 0.00 C ATOM 820 OG1 THR A 53 1.222 -2.948 -6.798 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.819 -4.108 -6.534 1.00 0.00 C ATOM 0 H THR A 53 1.995 -4.469 -3.677 1.00 0.00 H new ATOM 0 HA THR A 53 0.279 -2.208 -4.553 1.00 0.00 H new ATOM 0 HB THR A 53 1.071 -4.786 -5.844 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.248 -3.325 -7.702 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.700 -4.502 -7.543 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.349 -4.836 -5.920 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.391 -3.181 -6.572 1.00 0.00 H new ATOM 829 N VAL A 54 -1.381 -3.151 -2.934 1.00 0.00 N ATOM 830 CA VAL A 54 -2.477 -3.696 -2.134 1.00 0.00 C ATOM 831 C VAL A 54 -3.678 -4.003 -3.020 1.00 0.00 C ATOM 832 O VAL A 54 -4.507 -3.140 -3.307 1.00 0.00 O ATOM 833 CB VAL A 54 -2.873 -2.746 -0.968 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.374 -2.732 -0.712 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.145 -3.147 0.300 1.00 0.00 C ATOM 0 H VAL A 54 -1.244 -2.145 -2.840 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.128 -4.625 -1.684 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.581 -1.738 -1.264 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.596 -2.053 0.111 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.893 -2.396 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.709 -3.737 -0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.429 -2.476 1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.413 -4.170 0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.069 -3.084 0.137 1.00 0.00 H new ATOM 845 N GLN A 55 -3.745 -5.245 -3.465 1.00 0.00 N ATOM 846 CA GLN A 55 -4.810 -5.690 -4.334 1.00 0.00 C ATOM 847 C GLN A 55 -5.818 -6.556 -3.583 1.00 0.00 C ATOM 848 O GLN A 55 -5.446 -7.490 -2.873 1.00 0.00 O ATOM 849 CB GLN A 55 -4.197 -6.459 -5.505 1.00 0.00 C ATOM 850 CG GLN A 55 -5.120 -7.489 -6.131 1.00 0.00 C ATOM 851 CD GLN A 55 -4.890 -7.657 -7.621 1.00 0.00 C ATOM 852 OE1 GLN A 55 -3.864 -8.190 -8.045 1.00 0.00 O ATOM 853 NE2 GLN A 55 -5.846 -7.203 -8.422 1.00 0.00 N ATOM 0 H GLN A 55 -3.064 -5.968 -3.233 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.354 -4.822 -4.707 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.894 -5.747 -6.272 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.293 -6.961 -5.161 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.975 -8.449 -5.635 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.155 -7.195 -5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.679 -6.768 -8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -5.747 -7.289 -9.434 1.00 0.00 H new ATOM 862 N ALA A 56 -7.093 -6.234 -3.754 1.00 0.00 N ATOM 863 CA ALA A 56 -8.167 -6.976 -3.104 1.00 0.00 C ATOM 864 C ALA A 56 -8.858 -7.914 -4.088 1.00 0.00 C ATOM 865 O ALA A 56 -8.548 -7.836 -5.296 1.00 0.00 O ATOM 866 CB ALA A 56 -9.177 -6.019 -2.490 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.701 -8.721 -3.642 1.00 0.00 O ATOM 0 H ALA A 56 -7.410 -5.461 -4.339 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.727 -7.580 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.972 -6.589 -2.009 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.681 -5.392 -1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.603 -5.390 -3.271 1.00 0.00 H new TER 873 ALA A 56