USER MOD reduce.3.24.130724 H: found=0, std=0, add=406, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 407 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 3 TYR OH : rot 30:sc= 0.622 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -156:sc= 0.683 (180deg=0) USER MOD Set 2.1: A 49 THR OG1 : rot 85:sc= 0.979 USER MOD Set 2.2: A 51 THR OG1 : rot 180:sc= 1.05 USER MOD Set 3.1: A 28 ASN : amide:sc= 0.108 K(o=-0.15,f=-1.9) USER MOD Set 3.2: A 32 GLN : amide:sc= -0.255 K(o=-0.15,f=-1.9!) USER MOD Set 4.1: A 14 TYR OH : rot -130:sc= 0.277 USER MOD Set 4.2: A 16 THR OG1 : rot -135:sc= 1.34 USER MOD Single : A 7 ASN : amide:sc= -0.279 K(o=-0.28,f=-9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.142 K(o=-0.14,f=-1.9!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.119) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0467 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -148:sc= -1.25 (180deg=-2.37!) USER MOD Single : A 40 GLN : amide:sc= -3.64 K(o=-3.6,f=-12!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 7:sc= 1.22 USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 55 GLN : amide:sc= -0.0533 X(o=-0.053,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N TYR A 3 9.086 3.997 0.378 1.00 0.00 N ATOM 42 CA TYR A 3 8.564 3.040 -0.579 1.00 0.00 C ATOM 43 C TYR A 3 7.219 3.510 -1.108 1.00 0.00 C ATOM 44 O TYR A 3 6.499 4.238 -0.423 1.00 0.00 O ATOM 45 CB TYR A 3 8.450 1.670 0.079 1.00 0.00 C ATOM 46 CG TYR A 3 9.794 1.029 0.346 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.586 1.441 1.412 1.00 0.00 C ATOM 48 CD2 TYR A 3 10.274 0.020 -0.470 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.818 0.860 1.651 1.00 0.00 C ATOM 50 CE2 TYR A 3 11.502 -0.568 -0.238 1.00 0.00 C ATOM 51 CZ TYR A 3 12.271 -0.145 0.823 1.00 0.00 C ATOM 52 OH TYR A 3 13.495 -0.724 1.058 1.00 0.00 O ATOM 0 HA TYR A 3 9.247 2.960 -1.425 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.907 1.769 1.019 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.861 1.013 -0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.234 2.227 2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.676 -0.315 -1.305 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.422 1.192 2.482 1.00 0.00 H new ATOM 0 HE2 TYR A 3 11.857 -1.356 -0.886 1.00 0.00 H new ATOM 0 HH TYR A 3 13.691 -0.697 2.018 1.00 0.00 H new ATOM 62 N LEU A 4 6.883 3.115 -2.331 1.00 0.00 N ATOM 63 CA LEU A 4 5.622 3.537 -2.929 1.00 0.00 C ATOM 64 C LEU A 4 4.675 2.365 -3.049 1.00 0.00 C ATOM 65 O LEU A 4 5.085 1.259 -3.401 1.00 0.00 O ATOM 66 CB LEU A 4 5.845 4.176 -4.308 1.00 0.00 C ATOM 67 CG LEU A 4 7.164 4.945 -4.500 1.00 0.00 C ATOM 68 CD1 LEU A 4 7.579 5.665 -3.225 1.00 0.00 C ATOM 69 CD2 LEU A 4 8.267 4.008 -4.973 1.00 0.00 C ATOM 0 H LEU A 4 7.457 2.512 -2.921 1.00 0.00 H new ATOM 0 HA LEU A 4 5.179 4.287 -2.274 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.795 3.390 -5.061 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.019 4.859 -4.506 1.00 0.00 H new ATOM 0 HG LEU A 4 6.999 5.701 -5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.514 6.198 -3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.803 6.376 -2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.717 4.938 -2.425 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.191 4.571 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.421 3.224 -4.232 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.980 3.558 -5.923 1.00 0.00 H new ATOM 81 N VAL A 5 3.403 2.602 -2.753 1.00 0.00 N ATOM 82 CA VAL A 5 2.423 1.532 -2.838 1.00 0.00 C ATOM 83 C VAL A 5 1.230 1.905 -3.712 1.00 0.00 C ATOM 84 O VAL A 5 0.782 3.049 -3.715 1.00 0.00 O ATOM 85 CB VAL A 5 1.907 1.095 -1.451 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.846 2.028 -0.921 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.344 -0.296 -1.541 1.00 0.00 C ATOM 0 H VAL A 5 3.033 3.506 -2.458 1.00 0.00 H new ATOM 0 HA VAL A 5 2.952 0.697 -3.298 1.00 0.00 H new ATOM 0 HB VAL A 5 2.751 1.122 -0.761 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.512 1.681 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.258 3.033 -0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.000 2.045 -1.608 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.979 -0.605 -0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.521 -0.310 -2.255 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.123 -0.983 -1.872 1.00 0.00 H new ATOM 97 N VAL A 6 0.718 0.914 -4.437 1.00 0.00 N ATOM 98 CA VAL A 6 -0.431 1.097 -5.308 1.00 0.00 C ATOM 99 C VAL A 6 -1.431 -0.049 -5.131 1.00 0.00 C ATOM 100 O VAL A 6 -1.141 -1.201 -5.441 1.00 0.00 O ATOM 101 CB VAL A 6 0.014 1.173 -6.785 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.135 2.186 -6.952 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.470 -0.192 -7.265 1.00 0.00 C ATOM 0 H VAL A 6 1.090 -0.036 -4.435 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.915 2.035 -5.034 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.837 1.494 -7.386 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.436 2.226 -7.999 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.787 3.169 -6.636 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.987 1.890 -6.341 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.781 -0.126 -8.308 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.309 -0.530 -6.657 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.352 -0.902 -7.176 1.00 0.00 H new ATOM 113 N ASN A 7 -2.609 0.278 -4.624 1.00 0.00 N ATOM 114 CA ASN A 7 -3.647 -0.719 -4.394 1.00 0.00 C ATOM 115 C ASN A 7 -4.503 -0.930 -5.642 1.00 0.00 C ATOM 116 O ASN A 7 -4.988 0.029 -6.241 1.00 0.00 O ATOM 117 CB ASN A 7 -4.518 -0.295 -3.199 1.00 0.00 C ATOM 118 CG ASN A 7 -6.013 -0.396 -3.465 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.685 0.611 -3.683 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.539 -1.615 -3.443 1.00 0.00 N ATOM 0 H ASN A 7 -2.872 1.228 -4.363 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.167 -1.671 -4.165 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.268 -0.917 -2.340 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.274 0.733 -2.930 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.537 -1.743 -3.611 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.945 -2.423 -3.258 1.00 0.00 H new ATOM 127 N LYS A 8 -4.694 -2.194 -6.022 1.00 0.00 N ATOM 128 CA LYS A 8 -5.507 -2.515 -7.191 1.00 0.00 C ATOM 129 C LYS A 8 -6.413 -3.715 -6.922 1.00 0.00 C ATOM 130 O LYS A 8 -5.943 -4.832 -6.722 1.00 0.00 O ATOM 131 CB LYS A 8 -4.610 -2.802 -8.397 1.00 0.00 C ATOM 132 CG LYS A 8 -3.653 -1.669 -8.728 1.00 0.00 C ATOM 133 CD LYS A 8 -4.345 -0.563 -9.495 1.00 0.00 C ATOM 134 CE LYS A 8 -3.424 0.064 -10.530 1.00 0.00 C ATOM 135 NZ LYS A 8 -4.158 0.978 -11.446 1.00 0.00 N ATOM 0 H LYS A 8 -4.301 -3.003 -5.542 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.137 -1.652 -7.407 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.035 -3.707 -8.204 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.237 -3.002 -9.266 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.233 -1.266 -7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.820 -2.055 -9.316 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.230 -0.962 -9.990 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.687 0.204 -8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.632 0.616 -10.024 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.943 -0.722 -11.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.494 1.384 -12.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.897 0.446 -11.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.596 1.743 -10.895 1.00 0.00 H new ATOM 149 N GLY A 9 -7.716 -3.476 -6.929 1.00 0.00 N ATOM 150 CA GLY A 9 -8.673 -4.542 -6.694 1.00 0.00 C ATOM 151 C GLY A 9 -9.687 -4.661 -7.805 1.00 0.00 C ATOM 152 O GLY A 9 -9.335 -4.870 -8.968 1.00 0.00 O ATOM 0 H GLY A 9 -8.131 -2.559 -7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.141 -5.487 -6.589 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.190 -4.361 -5.752 1.00 0.00 H new ATOM 156 N GLN A 10 -10.966 -4.521 -7.458 1.00 0.00 N ATOM 157 CA GLN A 10 -12.037 -4.615 -8.440 1.00 0.00 C ATOM 158 C GLN A 10 -12.843 -3.319 -8.506 1.00 0.00 C ATOM 159 O GLN A 10 -13.381 -2.972 -9.552 1.00 0.00 O ATOM 160 CB GLN A 10 -12.960 -5.790 -8.106 1.00 0.00 C ATOM 161 CG GLN A 10 -12.793 -6.977 -9.038 1.00 0.00 C ATOM 162 CD GLN A 10 -11.879 -8.041 -8.475 1.00 0.00 C ATOM 163 OE1 GLN A 10 -11.752 -8.183 -7.262 1.00 0.00 O ATOM 164 NE2 GLN A 10 -11.238 -8.795 -9.360 1.00 0.00 N ATOM 0 H GLN A 10 -11.282 -4.342 -6.505 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.583 -4.782 -9.417 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.768 -6.112 -7.083 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.995 -5.451 -8.145 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.771 -7.414 -9.240 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.395 -6.631 -9.992 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.376 -8.639 -10.358 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -10.607 -9.531 -9.042 1.00 0.00 H new ATOM 173 N ASN A 11 -12.924 -2.613 -7.381 1.00 0.00 N ATOM 174 CA ASN A 11 -13.674 -1.363 -7.324 1.00 0.00 C ATOM 175 C ASN A 11 -13.015 -0.374 -6.362 1.00 0.00 C ATOM 176 O ASN A 11 -13.697 0.283 -5.577 1.00 0.00 O ATOM 177 CB ASN A 11 -15.112 -1.638 -6.885 1.00 0.00 C ATOM 178 CG ASN A 11 -16.071 -0.566 -7.340 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.318 -0.410 -8.536 1.00 0.00 O ATOM 180 ND2 ASN A 11 -16.628 0.184 -6.396 1.00 0.00 N ATOM 0 H ASN A 11 -12.482 -2.883 -6.502 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.679 -0.920 -8.320 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.432 -2.600 -7.284 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.148 -1.716 -5.798 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.286 0.920 -6.652 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.398 0.024 -5.415 1.00 0.00 H new ATOM 187 N ALA A 12 -11.691 -0.271 -6.427 1.00 0.00 N ATOM 188 CA ALA A 12 -10.961 0.643 -5.555 1.00 0.00 C ATOM 189 C ALA A 12 -9.474 0.667 -5.886 1.00 0.00 C ATOM 190 O ALA A 12 -8.806 -0.366 -5.865 1.00 0.00 O ATOM 191 CB ALA A 12 -11.172 0.253 -4.097 1.00 0.00 C ATOM 0 H ALA A 12 -11.105 -0.805 -7.069 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.352 1.647 -5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.623 0.941 -3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.234 0.301 -3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.809 -0.762 -3.936 1.00 0.00 H new ATOM 197 N PHE A 13 -8.961 1.858 -6.182 1.00 0.00 N ATOM 198 CA PHE A 13 -7.547 2.024 -6.502 1.00 0.00 C ATOM 199 C PHE A 13 -6.942 3.168 -5.689 1.00 0.00 C ATOM 200 O PHE A 13 -7.334 4.329 -5.859 1.00 0.00 O ATOM 201 CB PHE A 13 -7.359 2.287 -7.995 1.00 0.00 C ATOM 202 CG PHE A 13 -8.208 1.410 -8.872 1.00 0.00 C ATOM 203 CD1 PHE A 13 -9.480 1.812 -9.248 1.00 0.00 C ATOM 204 CD2 PHE A 13 -7.735 0.188 -9.320 1.00 0.00 C ATOM 205 CE1 PHE A 13 -10.261 1.007 -10.053 1.00 0.00 C ATOM 206 CE2 PHE A 13 -8.515 -0.619 -10.127 1.00 0.00 C ATOM 207 CZ PHE A 13 -9.778 -0.209 -10.493 1.00 0.00 C ATOM 0 H PHE A 13 -9.503 2.722 -6.207 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.031 1.099 -6.243 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.593 3.331 -8.204 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.310 2.138 -8.252 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.863 2.763 -8.908 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.745 -0.138 -9.036 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.251 1.329 -10.339 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.135 -1.570 -10.470 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.389 -0.838 -11.123 1.00 0.00 H new ATOM 217 N TYR A 14 -6.004 2.837 -4.816 1.00 0.00 N ATOM 218 CA TYR A 14 -5.352 3.833 -3.978 1.00 0.00 C ATOM 219 C TYR A 14 -3.852 3.547 -3.898 1.00 0.00 C ATOM 220 O TYR A 14 -3.448 2.414 -3.664 1.00 0.00 O ATOM 221 CB TYR A 14 -6.000 3.830 -2.585 1.00 0.00 C ATOM 222 CG TYR A 14 -5.059 4.162 -1.448 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.131 3.232 -1.000 1.00 0.00 C ATOM 224 CD2 TYR A 14 -5.102 5.402 -0.827 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.273 3.530 0.034 1.00 0.00 C ATOM 226 CE2 TYR A 14 -4.244 5.707 0.211 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.331 4.767 0.638 1.00 0.00 C ATOM 228 OH TYR A 14 -2.478 5.065 1.675 1.00 0.00 O ATOM 0 H TYR A 14 -5.676 1.883 -4.668 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.478 4.824 -4.413 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.821 4.547 -2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.434 2.847 -2.404 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.082 2.261 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.817 6.140 -1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.556 2.796 0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.288 6.676 0.685 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.991 5.430 2.426 1.00 0.00 H new ATOM 238 N GLU A 15 -3.027 4.568 -4.094 1.00 0.00 N ATOM 239 CA GLU A 15 -1.583 4.385 -4.044 1.00 0.00 C ATOM 240 C GLU A 15 -0.914 5.526 -3.296 1.00 0.00 C ATOM 241 O GLU A 15 -1.101 6.697 -3.622 1.00 0.00 O ATOM 242 CB GLU A 15 -1.005 4.272 -5.456 1.00 0.00 C ATOM 243 CG GLU A 15 -2.018 3.795 -6.483 1.00 0.00 C ATOM 244 CD GLU A 15 -1.491 3.861 -7.903 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.577 4.672 -8.159 1.00 0.00 O ATOM 246 OE2 GLU A 15 -1.994 3.103 -8.758 1.00 0.00 O ATOM 0 H GLU A 15 -3.330 5.523 -4.287 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.383 3.458 -3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.618 5.244 -5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.161 3.583 -5.441 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.305 2.769 -6.254 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.920 4.403 -6.406 1.00 0.00 H new ATOM 253 N THR A 16 -0.139 5.168 -2.285 1.00 0.00 N ATOM 254 CA THR A 16 0.559 6.146 -1.480 1.00 0.00 C ATOM 255 C THR A 16 1.982 5.702 -1.167 1.00 0.00 C ATOM 256 O THR A 16 2.277 4.514 -1.048 1.00 0.00 O ATOM 257 CB THR A 16 -0.201 6.397 -0.181 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.326 5.201 0.567 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.588 6.948 -0.412 1.00 0.00 C ATOM 0 H THR A 16 0.020 4.200 -2.005 1.00 0.00 H new ATOM 0 HA THR A 16 0.612 7.070 -2.056 1.00 0.00 H new ATOM 0 HB THR A 16 0.383 7.137 0.366 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.245 5.116 0.896 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.081 7.107 0.547 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.519 7.896 -0.946 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.167 6.240 -1.005 1.00 0.00 H new ATOM 267 N LEU A 17 2.843 6.690 -1.035 1.00 0.00 N ATOM 268 CA LEU A 17 4.253 6.487 -0.728 1.00 0.00 C ATOM 269 C LEU A 17 4.630 7.235 0.556 1.00 0.00 C ATOM 270 O LEU A 17 4.479 8.454 0.640 1.00 0.00 O ATOM 271 CB LEU A 17 5.127 6.961 -1.898 1.00 0.00 C ATOM 272 CG LEU A 17 4.588 8.132 -2.731 1.00 0.00 C ATOM 273 CD1 LEU A 17 3.344 7.721 -3.508 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.301 9.339 -1.851 1.00 0.00 C ATOM 0 H LEU A 17 2.585 7.671 -1.138 1.00 0.00 H new ATOM 0 HA LEU A 17 4.426 5.422 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.101 7.246 -1.501 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.290 6.115 -2.566 1.00 0.00 H new ATOM 0 HG LEU A 17 5.357 8.413 -3.450 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.982 8.569 -4.090 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.590 6.898 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.569 7.402 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.920 10.155 -2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.557 9.073 -1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.219 9.655 -1.356 1.00 0.00 H new ATOM 286 N THR A 18 5.101 6.504 1.565 1.00 0.00 N ATOM 287 CA THR A 18 5.470 7.121 2.840 1.00 0.00 C ATOM 288 C THR A 18 6.771 6.545 3.406 1.00 0.00 C ATOM 289 O THR A 18 7.115 5.390 3.150 1.00 0.00 O ATOM 290 CB THR A 18 4.327 6.962 3.853 1.00 0.00 C ATOM 291 OG1 THR A 18 4.246 8.096 4.696 1.00 0.00 O ATOM 292 CG2 THR A 18 4.453 5.738 4.744 1.00 0.00 C ATOM 0 H THR A 18 5.236 5.494 1.527 1.00 0.00 H new ATOM 0 HA THR A 18 5.643 8.181 2.654 1.00 0.00 H new ATOM 0 HB THR A 18 3.430 6.847 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.511 7.978 5.334 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.607 5.699 5.430 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.462 4.839 4.128 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.380 5.797 5.314 1.00 0.00 H new ATOM 300 N LYS A 19 7.477 7.359 4.192 1.00 0.00 N ATOM 301 CA LYS A 19 8.727 6.934 4.815 1.00 0.00 C ATOM 302 C LYS A 19 8.450 5.871 5.872 1.00 0.00 C ATOM 303 O LYS A 19 7.658 6.086 6.788 1.00 0.00 O ATOM 304 CB LYS A 19 9.444 8.126 5.453 1.00 0.00 C ATOM 305 CG LYS A 19 10.895 8.263 5.025 1.00 0.00 C ATOM 306 CD LYS A 19 11.799 7.330 5.813 1.00 0.00 C ATOM 307 CE LYS A 19 13.249 7.767 5.740 1.00 0.00 C ATOM 308 NZ LYS A 19 14.055 7.204 6.858 1.00 0.00 N ATOM 0 H LYS A 19 7.203 8.317 4.411 1.00 0.00 H new ATOM 0 HA LYS A 19 9.370 6.513 4.043 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.910 9.041 5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.402 8.027 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.984 8.044 3.961 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.221 9.293 5.167 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.478 7.304 6.854 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.704 6.316 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.676 7.450 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.302 8.855 5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.998 7.644 6.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.578 7.398 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.153 6.176 6.732 1.00 0.00 H new ATOM 322 N ALA A 20 9.087 4.717 5.728 1.00 0.00 N ATOM 323 CA ALA A 20 8.883 3.618 6.663 1.00 0.00 C ATOM 324 C ALA A 20 10.172 3.192 7.357 1.00 0.00 C ATOM 325 O ALA A 20 10.246 2.112 7.940 1.00 0.00 O ATOM 326 CB ALA A 20 8.272 2.449 5.930 1.00 0.00 C ATOM 0 H ALA A 20 9.747 4.517 4.976 1.00 0.00 H new ATOM 0 HA ALA A 20 8.208 3.967 7.445 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.117 1.624 6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.315 2.748 5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.942 2.130 5.132 1.00 0.00 H new ATOM 332 N VAL A 21 11.183 4.041 7.294 1.00 0.00 N ATOM 333 CA VAL A 21 12.470 3.755 7.922 1.00 0.00 C ATOM 334 C VAL A 21 13.208 2.608 7.229 1.00 0.00 C ATOM 335 O VAL A 21 14.265 2.814 6.634 1.00 0.00 O ATOM 336 CB VAL A 21 12.301 3.406 9.413 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.655 3.329 10.102 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.402 4.423 10.101 1.00 0.00 C ATOM 0 H VAL A 21 11.141 4.939 6.813 1.00 0.00 H new ATOM 0 HA VAL A 21 13.063 4.664 7.823 1.00 0.00 H new ATOM 0 HB VAL A 21 11.827 2.427 9.486 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.514 3.081 11.154 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.262 2.559 9.626 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.160 4.291 10.020 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.294 4.160 11.153 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.845 5.415 10.018 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.422 4.423 9.625 1.00 0.00 H new ATOM 348 N ASP A 22 12.661 1.395 7.319 1.00 0.00 N ATOM 349 CA ASP A 22 13.286 0.229 6.709 1.00 0.00 C ATOM 350 C ASP A 22 12.333 -0.480 5.746 1.00 0.00 C ATOM 351 O ASP A 22 11.336 0.088 5.305 1.00 0.00 O ATOM 352 CB ASP A 22 13.757 -0.738 7.797 1.00 0.00 C ATOM 353 CG ASP A 22 15.122 -1.326 7.498 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.039 -0.552 7.149 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.276 -2.560 7.612 1.00 0.00 O ATOM 0 H ASP A 22 11.788 1.198 7.808 1.00 0.00 H new ATOM 0 HA ASP A 22 14.145 0.570 6.132 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.791 -0.216 8.753 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.032 -1.545 7.900 1.00 0.00 H new ATOM 360 N ALA A 23 12.663 -1.725 5.422 1.00 0.00 N ATOM 361 CA ALA A 23 11.859 -2.529 4.503 1.00 0.00 C ATOM 362 C ALA A 23 10.676 -3.181 5.211 1.00 0.00 C ATOM 363 O ALA A 23 9.530 -2.780 5.013 1.00 0.00 O ATOM 364 CB ALA A 23 12.724 -3.586 3.834 1.00 0.00 C ATOM 0 H ALA A 23 13.487 -2.204 5.784 1.00 0.00 H new ATOM 0 HA ALA A 23 11.459 -1.861 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.113 -4.178 3.152 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.525 -3.101 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.155 -4.238 4.594 1.00 0.00 H new ATOM 370 N GLU A 24 10.955 -4.187 6.040 1.00 0.00 N ATOM 371 CA GLU A 24 9.899 -4.880 6.775 1.00 0.00 C ATOM 372 C GLU A 24 9.105 -3.893 7.621 1.00 0.00 C ATOM 373 O GLU A 24 7.949 -4.136 7.967 1.00 0.00 O ATOM 374 CB GLU A 24 10.478 -5.977 7.661 1.00 0.00 C ATOM 375 CG GLU A 24 11.512 -6.845 6.962 1.00 0.00 C ATOM 376 CD GLU A 24 12.810 -6.946 7.738 1.00 0.00 C ATOM 377 OE1 GLU A 24 12.751 -7.138 8.970 1.00 0.00 O ATOM 378 OE2 GLU A 24 13.886 -6.833 7.112 1.00 0.00 O ATOM 0 H GLU A 24 11.896 -4.538 6.218 1.00 0.00 H new ATOM 0 HA GLU A 24 9.232 -5.342 6.047 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.934 -5.520 8.539 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.666 -6.611 8.017 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.102 -7.844 6.815 1.00 0.00 H new ATOM 0 HG3 GLU A 24 11.716 -6.435 5.973 1.00 0.00 H new ATOM 385 N THR A 25 9.727 -2.760 7.906 1.00 0.00 N ATOM 386 CA THR A 25 9.090 -1.698 8.657 1.00 0.00 C ATOM 387 C THR A 25 8.069 -1.054 7.748 1.00 0.00 C ATOM 388 O THR A 25 6.964 -0.721 8.160 1.00 0.00 O ATOM 389 CB THR A 25 10.120 -0.669 9.128 1.00 0.00 C ATOM 390 OG1 THR A 25 11.265 -1.312 9.657 1.00 0.00 O ATOM 391 CG2 THR A 25 9.588 0.269 10.189 1.00 0.00 C ATOM 0 H THR A 25 10.685 -2.554 7.623 1.00 0.00 H new ATOM 0 HA THR A 25 8.610 -2.099 9.549 1.00 0.00 H new ATOM 0 HB THR A 25 10.369 -0.084 8.243 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.912 -0.638 9.951 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.369 0.972 10.478 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.733 0.818 9.794 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.278 -0.307 11.061 1.00 0.00 H new ATOM 399 N ALA A 26 8.436 -0.956 6.474 1.00 0.00 N ATOM 400 CA ALA A 26 7.540 -0.435 5.468 1.00 0.00 C ATOM 401 C ALA A 26 6.564 -1.537 5.105 1.00 0.00 C ATOM 402 O ALA A 26 5.467 -1.289 4.618 1.00 0.00 O ATOM 403 CB ALA A 26 8.310 0.035 4.243 1.00 0.00 C ATOM 0 H ALA A 26 9.352 -1.233 6.121 1.00 0.00 H new ATOM 0 HA ALA A 26 7.003 0.431 5.855 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.612 0.423 3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.007 0.822 4.531 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.864 -0.802 3.818 1.00 0.00 H new ATOM 409 N ARG A 27 6.978 -2.770 5.378 1.00 0.00 N ATOM 410 CA ARG A 27 6.144 -3.922 5.115 1.00 0.00 C ATOM 411 C ARG A 27 5.076 -4.033 6.184 1.00 0.00 C ATOM 412 O ARG A 27 3.923 -4.313 5.883 1.00 0.00 O ATOM 413 CB ARG A 27 6.987 -5.201 5.072 1.00 0.00 C ATOM 414 CG ARG A 27 6.270 -6.382 4.439 1.00 0.00 C ATOM 415 CD ARG A 27 6.484 -6.420 2.933 1.00 0.00 C ATOM 416 NE ARG A 27 6.742 -7.776 2.451 1.00 0.00 N ATOM 417 CZ ARG A 27 5.790 -8.681 2.234 1.00 0.00 C ATOM 418 NH1 ARG A 27 4.517 -8.381 2.459 1.00 0.00 N ATOM 419 NH2 ARG A 27 6.113 -9.889 1.796 1.00 0.00 N ATOM 0 H ARG A 27 7.888 -2.990 5.782 1.00 0.00 H new ATOM 0 HA ARG A 27 5.667 -3.796 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.904 -5.003 4.517 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.281 -5.467 6.087 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.632 -7.309 4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.203 -6.320 4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.604 -6.018 2.431 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.323 -5.776 2.670 1.00 0.00 H new ATOM 0 HE ARG A 27 7.709 -8.045 2.270 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.264 -7.453 2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.791 -9.078 2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.091 -10.125 1.625 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.384 -10.583 1.630 1.00 0.00 H new ATOM 433 N ASN A 28 5.470 -3.805 7.433 1.00 0.00 N ATOM 434 CA ASN A 28 4.539 -3.887 8.554 1.00 0.00 C ATOM 435 C ASN A 28 3.910 -2.532 8.885 1.00 0.00 C ATOM 436 O ASN A 28 2.698 -2.431 9.044 1.00 0.00 O ATOM 437 CB ASN A 28 5.251 -4.441 9.788 1.00 0.00 C ATOM 438 CG ASN A 28 4.287 -5.041 10.792 1.00 0.00 C ATOM 439 OD1 ASN A 28 3.617 -4.322 11.534 1.00 0.00 O ATOM 440 ND2 ASN A 28 4.210 -6.367 10.820 1.00 0.00 N ATOM 0 H ASN A 28 6.426 -3.562 7.694 1.00 0.00 H new ATOM 0 HA ASN A 28 3.735 -4.560 8.257 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.969 -5.201 9.479 1.00 0.00 H new ATOM 0 HB3 ASN A 28 5.818 -3.642 10.266 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.577 -6.827 11.474 1.00 0.00 H new ATOM 0 HD22 ASN A 28 4.784 -6.925 10.187 1.00 0.00 H new ATOM 447 N ALA A 29 4.738 -1.500 9.010 1.00 0.00 N ATOM 448 CA ALA A 29 4.244 -0.166 9.349 1.00 0.00 C ATOM 449 C ALA A 29 3.421 0.453 8.222 1.00 0.00 C ATOM 450 O ALA A 29 2.318 0.950 8.452 1.00 0.00 O ATOM 451 CB ALA A 29 5.407 0.750 9.702 1.00 0.00 C ATOM 0 H ALA A 29 5.748 -1.558 8.883 1.00 0.00 H new ATOM 0 HA ALA A 29 3.586 -0.277 10.211 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.027 1.740 9.953 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.946 0.341 10.557 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.082 0.825 8.850 1.00 0.00 H new ATOM 457 N PHE A 30 3.965 0.440 7.012 1.00 0.00 N ATOM 458 CA PHE A 30 3.280 1.023 5.865 1.00 0.00 C ATOM 459 C PHE A 30 2.015 0.246 5.511 1.00 0.00 C ATOM 460 O PHE A 30 0.961 0.840 5.293 1.00 0.00 O ATOM 461 CB PHE A 30 4.222 1.078 4.657 1.00 0.00 C ATOM 462 CG PHE A 30 3.878 2.118 3.624 1.00 0.00 C ATOM 463 CD1 PHE A 30 3.035 3.182 3.912 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.416 2.021 2.353 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.738 4.125 2.946 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.127 2.961 1.386 1.00 0.00 C ATOM 467 CZ PHE A 30 3.286 4.014 1.681 1.00 0.00 C ATOM 0 H PHE A 30 4.876 0.033 6.799 1.00 0.00 H new ATOM 0 HA PHE A 30 2.983 2.036 6.136 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.235 1.265 5.014 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.229 0.100 4.176 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.607 3.274 4.899 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.072 1.197 2.115 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.078 4.948 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.558 2.873 0.400 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.056 4.751 0.925 1.00 0.00 H new ATOM 477 N ILE A 31 2.116 -1.081 5.439 1.00 0.00 N ATOM 478 CA ILE A 31 0.977 -1.908 5.096 1.00 0.00 C ATOM 479 C ILE A 31 -0.263 -1.572 5.921 1.00 0.00 C ATOM 480 O ILE A 31 -1.383 -1.668 5.427 1.00 0.00 O ATOM 481 CB ILE A 31 1.337 -3.381 5.262 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.328 -4.262 4.561 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.466 -3.765 6.716 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.992 -5.377 3.802 1.00 0.00 C ATOM 0 H ILE A 31 2.977 -1.599 5.615 1.00 0.00 H new ATOM 0 HA ILE A 31 0.730 -1.703 4.054 1.00 0.00 H new ATOM 0 HB ILE A 31 2.311 -3.534 4.797 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.360 -4.681 5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.266 -3.659 3.875 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.723 -4.822 6.792 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.249 -3.167 7.182 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.519 -3.584 7.225 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.233 -5.987 3.313 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.660 -4.958 3.050 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.565 -5.996 4.492 1.00 0.00 H new ATOM 496 N GLN A 32 -0.064 -1.179 7.173 1.00 0.00 N ATOM 497 CA GLN A 32 -1.187 -0.834 8.043 1.00 0.00 C ATOM 498 C GLN A 32 -1.791 0.501 7.638 1.00 0.00 C ATOM 499 O GLN A 32 -3.009 0.679 7.661 1.00 0.00 O ATOM 500 CB GLN A 32 -0.743 -0.770 9.505 1.00 0.00 C ATOM 501 CG GLN A 32 0.247 -1.852 9.893 1.00 0.00 C ATOM 502 CD GLN A 32 -0.278 -2.763 10.987 1.00 0.00 C ATOM 503 OE1 GLN A 32 -1.484 -2.838 11.223 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.629 -3.459 11.661 1.00 0.00 N ATOM 0 H GLN A 32 0.854 -1.091 7.608 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.941 -1.614 7.935 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.295 0.205 9.696 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.622 -0.848 10.145 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.489 -2.449 9.014 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.174 -1.387 10.227 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.618 -3.365 11.431 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.337 -4.088 12.409 1.00 0.00 H new ATOM 513 N SER A 33 -0.928 1.438 7.274 1.00 0.00 N ATOM 514 CA SER A 33 -1.365 2.765 6.868 1.00 0.00 C ATOM 515 C SER A 33 -1.891 2.749 5.442 1.00 0.00 C ATOM 516 O SER A 33 -2.924 3.348 5.148 1.00 0.00 O ATOM 517 CB SER A 33 -0.220 3.770 6.994 1.00 0.00 C ATOM 518 OG SER A 33 -0.167 4.321 8.299 1.00 0.00 O ATOM 0 H SER A 33 0.083 1.303 7.252 1.00 0.00 H new ATOM 0 HA SER A 33 -2.174 3.070 7.531 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.726 3.279 6.764 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.351 4.568 6.264 1.00 0.00 H new ATOM 0 HG SER A 33 0.574 4.959 8.355 1.00 0.00 H new ATOM 524 N LEU A 34 -1.187 2.050 4.560 1.00 0.00 N ATOM 525 CA LEU A 34 -1.614 1.959 3.177 1.00 0.00 C ATOM 526 C LEU A 34 -2.935 1.220 3.107 1.00 0.00 C ATOM 527 O LEU A 34 -3.806 1.547 2.299 1.00 0.00 O ATOM 528 CB LEU A 34 -0.523 1.300 2.316 1.00 0.00 C ATOM 529 CG LEU A 34 -0.902 0.069 1.474 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.287 -1.116 2.341 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.019 0.383 0.517 1.00 0.00 C ATOM 0 H LEU A 34 -0.328 1.545 4.778 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.768 2.958 2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.131 2.058 1.638 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.294 1.011 2.978 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.014 -0.201 0.903 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.547 -1.963 1.706 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.447 -1.387 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.144 -0.851 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.263 -0.507 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.898 0.704 1.076 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.707 1.181 -0.157 1.00 0.00 H new ATOM 543 N LYS A 35 -3.094 0.252 3.993 1.00 0.00 N ATOM 544 CA LYS A 35 -4.327 -0.500 4.066 1.00 0.00 C ATOM 545 C LYS A 35 -5.358 0.340 4.786 1.00 0.00 C ATOM 546 O LYS A 35 -6.552 0.257 4.514 1.00 0.00 O ATOM 547 CB LYS A 35 -4.112 -1.817 4.791 1.00 0.00 C ATOM 548 CG LYS A 35 -3.521 -2.901 3.902 1.00 0.00 C ATOM 549 CD LYS A 35 -4.154 -4.257 4.175 1.00 0.00 C ATOM 550 CE LYS A 35 -3.972 -4.678 5.625 1.00 0.00 C ATOM 551 NZ LYS A 35 -2.592 -5.167 5.894 1.00 0.00 N ATOM 0 H LYS A 35 -2.384 -0.029 4.669 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.675 -0.732 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.450 -1.652 5.641 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.065 -2.164 5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.668 -2.634 2.855 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.445 -2.961 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.217 -4.217 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.709 -5.006 3.520 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.191 -3.833 6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.689 -5.463 5.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.621 -5.902 6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.189 -5.565 5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.001 -4.376 6.219 1.00 0.00 H new ATOM 565 N ASP A 36 -4.877 1.188 5.691 1.00 0.00 N ATOM 566 CA ASP A 36 -5.763 2.082 6.418 1.00 0.00 C ATOM 567 C ASP A 36 -6.672 2.807 5.427 1.00 0.00 C ATOM 568 O ASP A 36 -7.798 3.183 5.754 1.00 0.00 O ATOM 569 CB ASP A 36 -4.957 3.096 7.233 1.00 0.00 C ATOM 570 CG ASP A 36 -5.786 3.754 8.318 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.664 4.575 7.979 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.557 3.449 9.508 1.00 0.00 O ATOM 0 H ASP A 36 -3.890 1.272 5.934 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.370 1.497 7.109 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.101 2.596 7.686 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.562 3.862 6.566 1.00 0.00 H new ATOM 577 N ASP A 37 -6.170 2.981 4.199 1.00 0.00 N ATOM 578 CA ASP A 37 -6.933 3.639 3.146 1.00 0.00 C ATOM 579 C ASP A 37 -7.688 2.610 2.303 1.00 0.00 C ATOM 580 O ASP A 37 -8.886 2.748 2.062 1.00 0.00 O ATOM 581 CB ASP A 37 -6.005 4.466 2.257 1.00 0.00 C ATOM 582 CG ASP A 37 -5.987 5.932 2.645 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.705 6.230 3.824 1.00 0.00 O ATOM 584 OD2 ASP A 37 -6.254 6.782 1.769 1.00 0.00 O ATOM 0 H ASP A 37 -5.240 2.674 3.916 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.659 4.304 3.614 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.994 4.064 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.322 4.372 1.218 1.00 0.00 H new ATOM 589 N GLY A 38 -6.973 1.575 1.861 1.00 0.00 N ATOM 590 CA GLY A 38 -7.584 0.532 1.052 1.00 0.00 C ATOM 591 C GLY A 38 -7.233 -0.860 1.544 1.00 0.00 C ATOM 592 O GLY A 38 -6.736 -1.692 0.783 1.00 0.00 O ATOM 0 H GLY A 38 -5.980 1.441 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.667 0.656 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.260 0.641 0.017 1.00 0.00 H new ATOM 596 N VAL A 39 -7.485 -1.103 2.824 1.00 0.00 N ATOM 597 CA VAL A 39 -7.189 -2.394 3.450 1.00 0.00 C ATOM 598 C VAL A 39 -7.773 -3.559 2.656 1.00 0.00 C ATOM 599 O VAL A 39 -7.131 -4.600 2.511 1.00 0.00 O ATOM 600 CB VAL A 39 -7.728 -2.456 4.900 1.00 0.00 C ATOM 601 CG1 VAL A 39 -9.046 -1.705 5.033 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.890 -3.902 5.350 1.00 0.00 C ATOM 0 H VAL A 39 -7.898 -0.418 3.458 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.103 -2.485 3.463 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.999 -1.969 5.548 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.398 -1.767 6.063 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.898 -0.659 4.763 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.787 -2.150 4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.270 -3.925 6.371 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.592 -4.412 4.690 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.924 -4.406 5.311 1.00 0.00 H new ATOM 612 N GLN A 40 -9.002 -3.385 2.182 1.00 0.00 N ATOM 613 CA GLN A 40 -9.726 -4.418 1.420 1.00 0.00 C ATOM 614 C GLN A 40 -8.791 -5.300 0.596 1.00 0.00 C ATOM 615 O GLN A 40 -9.078 -6.473 0.359 1.00 0.00 O ATOM 616 CB GLN A 40 -10.749 -3.775 0.478 1.00 0.00 C ATOM 617 CG GLN A 40 -11.352 -2.478 0.995 1.00 0.00 C ATOM 618 CD GLN A 40 -11.951 -2.622 2.380 1.00 0.00 C ATOM 619 OE1 GLN A 40 -11.344 -3.211 3.275 1.00 0.00 O ATOM 620 NE2 GLN A 40 -13.151 -2.082 2.563 1.00 0.00 N ATOM 0 H GLN A 40 -9.533 -2.524 2.311 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.229 -5.045 2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.269 -3.581 -0.481 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.553 -4.487 0.294 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.582 -1.707 1.015 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -12.124 -2.140 0.303 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -13.618 -1.603 1.793 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.606 -2.146 3.474 1.00 0.00 H new ATOM 629 N GLY A 41 -7.681 -4.727 0.160 1.00 0.00 N ATOM 630 CA GLY A 41 -6.726 -5.471 -0.639 1.00 0.00 C ATOM 631 C GLY A 41 -5.433 -5.759 0.097 1.00 0.00 C ATOM 632 O GLY A 41 -5.114 -5.112 1.094 1.00 0.00 O ATOM 0 H GLY A 41 -7.422 -3.758 0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.177 -6.413 -0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.504 -4.909 -1.546 1.00 0.00 H new ATOM 636 N VAL A 42 -4.677 -6.722 -0.418 1.00 0.00 N ATOM 637 CA VAL A 42 -3.392 -7.093 0.165 1.00 0.00 C ATOM 638 C VAL A 42 -2.290 -6.805 -0.841 1.00 0.00 C ATOM 639 O VAL A 42 -2.455 -7.080 -2.030 1.00 0.00 O ATOM 640 CB VAL A 42 -3.353 -8.581 0.565 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.461 -9.473 -0.661 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.085 -8.889 1.347 1.00 0.00 C ATOM 0 H VAL A 42 -4.934 -7.263 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.245 -6.504 1.070 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.210 -8.786 1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.431 -10.518 -0.354 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.401 -9.272 -1.175 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.628 -9.269 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.074 -9.944 1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.214 -8.665 0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.057 -8.279 2.250 1.00 0.00 H new ATOM 652 N TRP A 43 -1.181 -6.217 -0.398 1.00 0.00 N ATOM 653 CA TRP A 43 -0.127 -5.882 -1.342 1.00 0.00 C ATOM 654 C TRP A 43 0.940 -6.946 -1.510 1.00 0.00 C ATOM 655 O TRP A 43 1.179 -7.782 -0.638 1.00 0.00 O ATOM 656 CB TRP A 43 0.526 -4.536 -1.009 1.00 0.00 C ATOM 657 CG TRP A 43 1.495 -4.526 0.147 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.255 -5.552 0.649 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.820 -3.381 0.931 1.00 0.00 C ATOM 660 NE1 TRP A 43 3.025 -5.100 1.693 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.773 -3.769 1.883 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.388 -2.063 0.910 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.301 -2.874 2.806 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.909 -1.174 1.824 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.856 -1.576 2.759 1.00 0.00 C ATOM 0 H TRP A 43 -0.995 -5.971 0.574 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.641 -5.814 -2.301 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.050 -4.182 -1.897 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.265 -3.816 -0.798 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.249 -6.566 0.278 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.678 -5.664 2.237 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.654 -1.739 0.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.035 -3.188 3.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.576 -0.147 1.814 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.248 -0.855 3.461 1.00 0.00 H new ATOM 676 N THR A 44 1.594 -6.853 -2.658 1.00 0.00 N ATOM 677 CA THR A 44 2.688 -7.713 -3.034 1.00 0.00 C ATOM 678 C THR A 44 3.815 -6.810 -3.507 1.00 0.00 C ATOM 679 O THR A 44 3.808 -6.336 -4.643 1.00 0.00 O ATOM 680 CB THR A 44 2.262 -8.655 -4.144 1.00 0.00 C ATOM 681 OG1 THR A 44 1.358 -9.635 -3.667 1.00 0.00 O ATOM 682 CG2 THR A 44 3.420 -9.367 -4.795 1.00 0.00 C ATOM 0 H THR A 44 1.367 -6.156 -3.367 1.00 0.00 H new ATOM 0 HA THR A 44 3.009 -8.326 -2.192 1.00 0.00 H new ATOM 0 HB THR A 44 1.782 -8.020 -4.888 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.099 -10.227 -4.404 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.048 -10.025 -5.580 1.00 0.00 H new ATOM 0 HG22 THR A 44 4.101 -8.634 -5.228 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.951 -9.957 -4.048 1.00 0.00 H new ATOM 690 N TYR A 45 4.740 -6.526 -2.618 1.00 0.00 N ATOM 691 CA TYR A 45 5.842 -5.626 -2.935 1.00 0.00 C ATOM 692 C TYR A 45 7.073 -6.364 -3.432 1.00 0.00 C ATOM 693 O TYR A 45 7.390 -7.464 -2.980 1.00 0.00 O ATOM 694 CB TYR A 45 6.184 -4.750 -1.719 1.00 0.00 C ATOM 695 CG TYR A 45 7.658 -4.547 -1.457 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.486 -5.600 -1.071 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.216 -3.285 -1.589 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.828 -5.395 -0.829 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.561 -3.077 -1.350 1.00 0.00 C ATOM 700 CZ TYR A 45 10.362 -4.133 -0.970 1.00 0.00 C ATOM 701 OH TYR A 45 11.699 -3.925 -0.728 1.00 0.00 O ATOM 0 H TYR A 45 4.757 -6.901 -1.670 1.00 0.00 H new ATOM 0 HA TYR A 45 5.510 -4.986 -3.752 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.719 -3.773 -1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.734 -5.197 -0.833 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.070 -6.591 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.592 -2.454 -1.882 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.458 -6.220 -0.530 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.984 -2.089 -1.461 1.00 0.00 H new ATOM 0 HH TYR A 45 12.142 -4.786 -0.577 1.00 0.00 H new ATOM 711 N ASP A 46 7.775 -5.720 -4.357 1.00 0.00 N ATOM 712 CA ASP A 46 8.992 -6.265 -4.919 1.00 0.00 C ATOM 713 C ASP A 46 10.197 -5.537 -4.344 1.00 0.00 C ATOM 714 O ASP A 46 10.079 -4.412 -3.852 1.00 0.00 O ATOM 715 CB ASP A 46 8.973 -6.121 -6.435 1.00 0.00 C ATOM 716 CG ASP A 46 9.344 -7.414 -7.140 1.00 0.00 C ATOM 717 OD1 ASP A 46 8.510 -8.346 -7.155 1.00 0.00 O ATOM 718 OD2 ASP A 46 10.466 -7.497 -7.678 1.00 0.00 O ATOM 0 H ASP A 46 7.513 -4.809 -4.733 1.00 0.00 H new ATOM 0 HA ASP A 46 9.060 -7.323 -4.664 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.980 -5.807 -6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.668 -5.335 -6.732 1.00 0.00 H new ATOM 723 N ASP A 47 11.353 -6.172 -4.432 1.00 0.00 N ATOM 724 CA ASP A 47 12.588 -5.584 -3.945 1.00 0.00 C ATOM 725 C ASP A 47 13.275 -4.875 -5.092 1.00 0.00 C ATOM 726 O ASP A 47 13.885 -3.817 -4.931 1.00 0.00 O ATOM 727 CB ASP A 47 13.494 -6.676 -3.385 1.00 0.00 C ATOM 728 CG ASP A 47 13.867 -6.439 -1.934 1.00 0.00 C ATOM 729 OD1 ASP A 47 12.978 -6.044 -1.149 1.00 0.00 O ATOM 730 OD2 ASP A 47 15.046 -6.651 -1.581 1.00 0.00 O ATOM 0 H ASP A 47 11.462 -7.101 -4.839 1.00 0.00 H new ATOM 0 HA ASP A 47 12.372 -4.870 -3.150 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.993 -7.640 -3.474 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.402 -6.732 -3.985 1.00 0.00 H new ATOM 735 N ALA A 48 13.138 -5.479 -6.260 1.00 0.00 N ATOM 736 CA ALA A 48 13.699 -4.950 -7.484 1.00 0.00 C ATOM 737 C ALA A 48 13.140 -3.563 -7.768 1.00 0.00 C ATOM 738 O ALA A 48 13.838 -2.681 -8.268 1.00 0.00 O ATOM 739 CB ALA A 48 13.351 -5.889 -8.609 1.00 0.00 C ATOM 0 H ALA A 48 12.631 -6.355 -6.383 1.00 0.00 H new ATOM 0 HA ALA A 48 14.781 -4.864 -7.388 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.765 -5.508 -9.542 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.768 -6.875 -8.403 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.267 -5.965 -8.697 1.00 0.00 H new ATOM 745 N THR A 49 11.865 -3.392 -7.452 1.00 0.00 N ATOM 746 CA THR A 49 11.179 -2.126 -7.674 1.00 0.00 C ATOM 747 C THR A 49 11.080 -1.325 -6.382 1.00 0.00 C ATOM 748 O THR A 49 11.223 -0.102 -6.388 1.00 0.00 O ATOM 749 CB THR A 49 9.779 -2.377 -8.239 1.00 0.00 C ATOM 750 OG1 THR A 49 8.884 -2.749 -7.206 1.00 0.00 O ATOM 751 CG2 THR A 49 9.742 -3.464 -9.290 1.00 0.00 C ATOM 0 H THR A 49 11.281 -4.119 -7.038 1.00 0.00 H new ATOM 0 HA THR A 49 11.759 -1.548 -8.393 1.00 0.00 H new ATOM 0 HB THR A 49 9.482 -1.437 -8.703 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.531 -1.944 -6.773 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.720 -3.590 -9.647 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.386 -3.186 -10.124 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.093 -4.401 -8.857 1.00 0.00 H new ATOM 759 N LYS A 50 10.824 -2.023 -5.276 1.00 0.00 N ATOM 760 CA LYS A 50 10.690 -1.388 -3.966 1.00 0.00 C ATOM 761 C LYS A 50 9.313 -0.765 -3.830 1.00 0.00 C ATOM 762 O LYS A 50 9.147 0.313 -3.252 1.00 0.00 O ATOM 763 CB LYS A 50 11.759 -0.322 -3.765 1.00 0.00 C ATOM 764 CG LYS A 50 13.129 -0.725 -4.286 1.00 0.00 C ATOM 765 CD LYS A 50 14.189 -0.632 -3.202 1.00 0.00 C ATOM 766 CE LYS A 50 14.312 -1.935 -2.430 1.00 0.00 C ATOM 767 NZ LYS A 50 15.134 -1.776 -1.200 1.00 0.00 N ATOM 0 H LYS A 50 10.705 -3.036 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 50 10.819 -2.154 -3.202 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.445 0.594 -4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.837 -0.094 -2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.088 -1.745 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.405 -0.082 -5.122 1.00 0.00 H new ATOM 0 HD2 LYS A 50 15.150 -0.382 -3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.939 0.177 -2.515 1.00 0.00 H new ATOM 0 HE2 LYS A 50 13.318 -2.291 -2.159 1.00 0.00 H new ATOM 0 HE3 LYS A 50 14.760 -2.695 -3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 15.533 -2.697 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.907 -1.104 -1.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 14.538 -1.415 -0.428 1.00 0.00 H new ATOM 781 N THR A 51 8.332 -1.443 -4.392 1.00 0.00 N ATOM 782 CA THR A 51 6.964 -0.961 -4.363 1.00 0.00 C ATOM 783 C THR A 51 5.978 -2.085 -4.078 1.00 0.00 C ATOM 784 O THR A 51 6.121 -3.188 -4.601 1.00 0.00 O ATOM 785 CB THR A 51 6.628 -0.297 -5.692 1.00 0.00 C ATOM 786 OG1 THR A 51 7.520 -0.720 -6.708 1.00 0.00 O ATOM 787 CG2 THR A 51 6.691 1.209 -5.622 1.00 0.00 C ATOM 0 H THR A 51 8.457 -2.332 -4.876 1.00 0.00 H new ATOM 0 HA THR A 51 6.879 -0.234 -3.555 1.00 0.00 H new ATOM 0 HB THR A 51 5.606 -0.599 -5.923 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.285 -0.282 -7.553 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.443 1.629 -6.597 1.00 0.00 H new ATOM 0 HG22 THR A 51 5.979 1.569 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.697 1.518 -5.339 1.00 0.00 H new ATOM 795 N PHE A 52 4.962 -1.790 -3.272 1.00 0.00 N ATOM 796 CA PHE A 52 3.939 -2.779 -2.956 1.00 0.00 C ATOM 797 C PHE A 52 2.630 -2.412 -3.639 1.00 0.00 C ATOM 798 O PHE A 52 2.376 -1.246 -3.924 1.00 0.00 O ATOM 799 CB PHE A 52 3.720 -2.931 -1.437 1.00 0.00 C ATOM 800 CG PHE A 52 4.666 -2.142 -0.564 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.742 -0.762 -0.652 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.489 -2.795 0.344 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.620 -0.053 0.142 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.363 -2.090 1.141 1.00 0.00 C ATOM 805 CZ PHE A 52 6.431 -0.721 1.039 1.00 0.00 C ATOM 0 H PHE A 52 4.826 -0.881 -2.829 1.00 0.00 H new ATOM 0 HA PHE A 52 4.291 -3.741 -3.330 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.699 -2.630 -1.202 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.808 -3.986 -1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.107 -0.235 -1.349 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.443 -3.871 0.426 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.673 1.023 0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.994 -2.612 1.845 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.119 -0.167 1.661 1.00 0.00 H new ATOM 815 N THR A 53 1.806 -3.415 -3.915 1.00 0.00 N ATOM 816 CA THR A 53 0.531 -3.181 -4.570 1.00 0.00 C ATOM 817 C THR A 53 -0.600 -3.846 -3.788 1.00 0.00 C ATOM 818 O THR A 53 -0.782 -5.057 -3.876 1.00 0.00 O ATOM 819 CB THR A 53 0.584 -3.722 -6.005 1.00 0.00 C ATOM 820 OG1 THR A 53 1.252 -2.813 -6.862 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.776 -4.001 -6.602 1.00 0.00 C ATOM 0 H THR A 53 1.999 -4.392 -3.696 1.00 0.00 H new ATOM 0 HA THR A 53 0.337 -2.109 -4.601 1.00 0.00 H new ATOM 0 HB THR A 53 1.124 -4.666 -5.929 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.276 -3.178 -7.771 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.657 -4.380 -7.617 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.294 -4.744 -5.995 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.359 -3.080 -6.625 1.00 0.00 H new ATOM 829 N VAL A 54 -1.364 -3.056 -3.028 1.00 0.00 N ATOM 830 CA VAL A 54 -2.468 -3.612 -2.239 1.00 0.00 C ATOM 831 C VAL A 54 -3.647 -3.959 -3.136 1.00 0.00 C ATOM 832 O VAL A 54 -4.485 -3.119 -3.452 1.00 0.00 O ATOM 833 CB VAL A 54 -2.924 -2.654 -1.106 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.416 -2.791 -0.805 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.124 -2.922 0.153 1.00 0.00 C ATOM 0 H VAL A 54 -1.242 -2.047 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.094 -4.521 -1.768 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.746 -1.635 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.691 -2.102 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.991 -2.556 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.632 -3.813 -0.493 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.451 -2.245 0.943 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.280 -3.953 0.471 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.065 -2.761 -0.048 1.00 0.00 H new ATOM 845 N GLN A 55 -3.687 -5.212 -3.550 1.00 0.00 N ATOM 846 CA GLN A 55 -4.735 -5.696 -4.418 1.00 0.00 C ATOM 847 C GLN A 55 -5.706 -6.599 -3.663 1.00 0.00 C ATOM 848 O GLN A 55 -5.298 -7.523 -2.959 1.00 0.00 O ATOM 849 CB GLN A 55 -4.100 -6.432 -5.595 1.00 0.00 C ATOM 850 CG GLN A 55 -4.985 -7.497 -6.218 1.00 0.00 C ATOM 851 CD GLN A 55 -4.713 -7.695 -7.695 1.00 0.00 C ATOM 852 OE1 GLN A 55 -5.639 -7.787 -8.501 1.00 0.00 O ATOM 853 NE2 GLN A 55 -3.437 -7.764 -8.058 1.00 0.00 N ATOM 0 H GLN A 55 -2.996 -5.917 -3.293 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.313 -4.850 -4.790 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.833 -5.705 -6.362 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.173 -6.897 -5.260 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.832 -8.441 -5.695 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.030 -7.221 -6.079 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.702 -7.683 -7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.192 -7.898 -9.039 1.00 0.00 H new ATOM 862 N ALA A 56 -6.992 -6.323 -3.823 1.00 0.00 N ATOM 863 CA ALA A 56 -8.035 -7.105 -3.167 1.00 0.00 C ATOM 864 C ALA A 56 -8.657 -8.106 -4.135 1.00 0.00 C ATOM 865 O ALA A 56 -8.801 -9.285 -3.754 1.00 0.00 O ATOM 866 CB ALA A 56 -9.104 -6.186 -2.596 1.00 0.00 C ATOM 867 OXT ALA A 56 -8.997 -7.701 -5.267 1.00 0.00 O ATOM 0 H ALA A 56 -7.341 -5.561 -4.404 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.578 -7.663 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -9.875 -6.783 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.653 -5.512 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.551 -5.603 -3.401 1.00 0.00 H new