USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 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 29 HIS :FLIP no HE2:sc= 0.147 F(o=-0.77,f=0.22) USER MOD Set 1.2: A 59 GLN : amide:sc= 0.0704 K(o=0.22,f=-0.46) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 172:sc= 0 (180deg=-0.0563) USER MOD Single : A 3 GLN : amide:sc= -2.77! X(o=-2.8!,f=-2.6) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 170:sc= 2.39 (180deg=2.15) USER MOD Single : A 10 ASN : amide:sc= -0.34 X(o=-0.34,f=-0.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD Single : A 31 SER OG : rot -33:sc= 0.461 USER MOD Single : A 34 GLN : amide:sc= 0.901 K(o=0.9,f=-9!) USER MOD Single : A 39 LYS NZ :NH3+ -168:sc= -0.0236 (180deg=-0.168) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN :FLIP amide:sc= -5.12! C(o=-6.4!,f=-5.1!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0159) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.146 -1.993 1.086 1.00 40.21 N ATOM 2 CA MET A 1 0.888 -1.960 -0.370 1.00 24.55 C ATOM 3 C MET A 1 2.205 -1.945 -1.138 1.00 74.24 C ATOM 4 O MET A 1 2.765 -0.887 -1.436 1.00 75.54 O ATOM 5 CB MET A 1 0.028 -0.741 -0.740 1.00 53.33 C ATOM 6 CG MET A 1 0.577 0.584 -0.230 1.00 2.34 C ATOM 7 SD MET A 1 -0.371 2.003 -0.807 1.00 14.34 S ATOM 8 CE MET A 1 0.518 3.334 -0.004 1.00 11.13 C ATOM 0 H1 MET A 1 0.251 -1.867 1.600 1.00 40.21 H new ATOM 0 H2 MET A 1 1.567 -2.909 1.343 1.00 40.21 H new ATOM 0 H3 MET A 1 1.802 -1.227 1.340 1.00 40.21 H new ATOM 0 HA MET A 1 0.337 -2.859 -0.646 1.00 24.55 H new ATOM 0 HB2 MET A 1 -0.064 -0.690 -1.825 1.00 53.33 H new ATOM 0 HB3 MET A 1 -0.976 -0.884 -0.341 1.00 53.33 H new ATOM 0 HG2 MET A 1 0.581 0.575 0.860 1.00 2.34 H new ATOM 0 HG3 MET A 1 1.613 0.690 -0.552 1.00 2.34 H new ATOM 0 HE1 MET A 1 0.055 4.287 -0.260 1.00 11.13 H new ATOM 0 HE2 MET A 1 0.485 3.193 1.076 1.00 11.13 H new ATOM 0 HE3 MET A 1 1.555 3.333 -0.339 1.00 11.13 H new ATOM 20 N GLU A 2 2.719 -3.124 -1.439 1.00 4.33 N ATOM 21 CA GLU A 2 4.017 -3.231 -2.071 1.00 72.34 C ATOM 22 C GLU A 2 3.877 -3.555 -3.549 1.00 4.51 C ATOM 23 O GLU A 2 3.240 -4.540 -3.927 1.00 0.41 O ATOM 24 CB GLU A 2 4.860 -4.291 -1.368 1.00 21.32 C ATOM 25 CG GLU A 2 4.951 -4.087 0.134 1.00 45.31 C ATOM 26 CD GLU A 2 5.358 -2.675 0.513 1.00 25.40 C ATOM 27 OE1 GLU A 2 6.512 -2.294 0.236 1.00 53.04 O ATOM 28 OE2 GLU A 2 4.520 -1.942 1.074 1.00 72.21 O ATOM 0 H GLU A 2 2.258 -4.016 -1.256 1.00 4.33 H new ATOM 0 HA GLU A 2 4.521 -2.268 -1.984 1.00 72.34 H new ATOM 0 HB2 GLU A 2 4.436 -5.275 -1.569 1.00 21.32 H new ATOM 0 HB3 GLU A 2 5.865 -4.285 -1.790 1.00 21.32 H new ATOM 0 HG2 GLU A 2 3.986 -4.316 0.586 1.00 45.31 H new ATOM 0 HG3 GLU A 2 5.672 -4.792 0.549 1.00 45.31 H new ATOM 35 N GLN A 3 4.473 -2.717 -4.377 1.00 12.35 N ATOM 36 CA GLN A 3 4.407 -2.887 -5.817 1.00 24.54 C ATOM 37 C GLN A 3 5.688 -3.559 -6.303 1.00 44.12 C ATOM 38 O GLN A 3 6.783 -3.190 -5.878 1.00 13.23 O ATOM 39 CB GLN A 3 4.210 -1.519 -6.488 1.00 75.31 C ATOM 40 CG GLN A 3 3.618 -1.581 -7.890 1.00 50.52 C ATOM 41 CD GLN A 3 4.600 -2.053 -8.944 1.00 21.12 C ATOM 42 OE1 GLN A 3 5.806 -1.831 -8.841 1.00 40.32 O ATOM 43 NE2 GLN A 3 4.090 -2.705 -9.972 1.00 40.30 N ATOM 0 H GLN A 3 5.012 -1.906 -4.074 1.00 12.35 H new ATOM 0 HA GLN A 3 3.561 -3.521 -6.082 1.00 24.54 H new ATOM 0 HB2 GLN A 3 3.559 -0.911 -5.859 1.00 75.31 H new ATOM 0 HB3 GLN A 3 5.173 -1.010 -6.536 1.00 75.31 H new ATOM 0 HG2 GLN A 3 2.757 -2.249 -7.882 1.00 50.52 H new ATOM 0 HG3 GLN A 3 3.251 -0.592 -8.164 1.00 50.52 H new ATOM 0 HE21 GLN A 3 3.085 -2.870 -10.023 1.00 40.30 H new ATOM 0 HE22 GLN A 3 4.701 -3.044 -10.715 1.00 40.30 H new ATOM 52 N GLY A 4 5.552 -4.555 -7.166 1.00 3.20 N ATOM 53 CA GLY A 4 6.718 -5.248 -7.671 1.00 45.44 C ATOM 54 C GLY A 4 6.530 -5.734 -9.090 1.00 41.24 C ATOM 55 O GLY A 4 5.403 -5.932 -9.545 1.00 2.33 O ATOM 0 H GLY A 4 4.659 -4.894 -7.524 1.00 3.20 H new ATOM 0 HA2 GLY A 4 7.580 -4.582 -7.629 1.00 45.44 H new ATOM 0 HA3 GLY A 4 6.940 -6.098 -7.025 1.00 45.44 H new ATOM 59 N THR A 5 7.633 -5.924 -9.792 1.00 14.04 N ATOM 60 CA THR A 5 7.595 -6.414 -11.156 1.00 44.53 C ATOM 61 C THR A 5 8.178 -7.822 -11.224 1.00 23.12 C ATOM 62 O THR A 5 9.325 -8.045 -10.830 1.00 70.33 O ATOM 63 CB THR A 5 8.385 -5.484 -12.096 1.00 31.44 C ATOM 64 OG1 THR A 5 8.087 -4.115 -11.787 1.00 35.02 O ATOM 65 CG2 THR A 5 8.040 -5.768 -13.552 1.00 22.25 C ATOM 0 H THR A 5 8.572 -5.745 -9.436 1.00 14.04 H new ATOM 0 HA THR A 5 6.554 -6.435 -11.479 1.00 44.53 H new ATOM 0 HB THR A 5 9.449 -5.668 -11.950 1.00 31.44 H new ATOM 0 HG1 THR A 5 8.593 -3.527 -12.386 1.00 35.02 H new ATOM 0 HG21 THR A 5 8.609 -5.100 -14.198 1.00 22.25 H new ATOM 0 HG22 THR A 5 8.289 -6.802 -13.790 1.00 22.25 H new ATOM 0 HG23 THR A 5 6.974 -5.606 -13.712 1.00 22.25 H new ATOM 73 N VAL A 6 7.382 -8.772 -11.701 1.00 64.02 N ATOM 74 CA VAL A 6 7.825 -10.157 -11.806 1.00 44.34 C ATOM 75 C VAL A 6 8.910 -10.281 -12.867 1.00 54.30 C ATOM 76 O VAL A 6 8.656 -10.063 -14.049 1.00 4.15 O ATOM 77 CB VAL A 6 6.655 -11.104 -12.155 1.00 22.12 C ATOM 78 CG1 VAL A 6 7.122 -12.553 -12.186 1.00 13.24 C ATOM 79 CG2 VAL A 6 5.512 -10.930 -11.165 1.00 5.11 C ATOM 0 H VAL A 6 6.427 -8.609 -12.021 1.00 64.02 H new ATOM 0 HA VAL A 6 8.223 -10.449 -10.834 1.00 44.34 H new ATOM 0 HB VAL A 6 6.292 -10.843 -13.149 1.00 22.12 H new ATOM 0 HG11 VAL A 6 6.281 -13.201 -12.434 1.00 13.24 H new ATOM 0 HG12 VAL A 6 7.903 -12.668 -12.938 1.00 13.24 H new ATOM 0 HG13 VAL A 6 7.517 -12.829 -11.208 1.00 13.24 H new ATOM 0 HG21 VAL A 6 4.698 -11.605 -11.427 1.00 5.11 H new ATOM 0 HG22 VAL A 6 5.864 -11.159 -10.159 1.00 5.11 H new ATOM 0 HG23 VAL A 6 5.155 -9.901 -11.199 1.00 5.11 H new ATOM 89 N LYS A 7 10.116 -10.624 -12.439 1.00 73.30 N ATOM 90 CA LYS A 7 11.246 -10.700 -13.350 1.00 63.40 C ATOM 91 C LYS A 7 11.348 -12.082 -13.979 1.00 74.34 C ATOM 92 O LYS A 7 11.401 -12.213 -15.201 1.00 62.01 O ATOM 93 CB LYS A 7 12.557 -10.354 -12.631 1.00 22.03 C ATOM 94 CG LYS A 7 13.789 -10.495 -13.518 1.00 13.14 C ATOM 95 CD LYS A 7 15.063 -10.067 -12.802 1.00 12.34 C ATOM 96 CE LYS A 7 15.032 -8.591 -12.441 1.00 60.14 C ATOM 97 NZ LYS A 7 16.320 -8.122 -11.865 1.00 21.54 N ATOM 0 H LYS A 7 10.336 -10.853 -11.470 1.00 73.30 H new ATOM 0 HA LYS A 7 11.079 -9.969 -14.141 1.00 63.40 H new ATOM 0 HB2 LYS A 7 12.500 -9.331 -12.260 1.00 22.03 H new ATOM 0 HB3 LYS A 7 12.668 -11.002 -11.762 1.00 22.03 H new ATOM 0 HG2 LYS A 7 13.886 -11.532 -13.841 1.00 13.14 H new ATOM 0 HG3 LYS A 7 13.659 -9.892 -14.417 1.00 13.14 H new ATOM 0 HD2 LYS A 7 15.190 -10.661 -11.897 1.00 12.34 H new ATOM 0 HD3 LYS A 7 15.924 -10.269 -13.439 1.00 12.34 H new ATOM 0 HE2 LYS A 7 14.801 -8.007 -13.332 1.00 60.14 H new ATOM 0 HE3 LYS A 7 14.230 -8.411 -11.725 1.00 60.14 H new ATOM 0 HZ1 LYS A 7 16.311 -7.085 -11.793 1.00 21.54 H new ATOM 0 HZ2 LYS A 7 16.448 -8.534 -10.919 1.00 21.54 H new ATOM 0 HZ3 LYS A 7 17.104 -8.419 -12.480 1.00 21.54 H new ATOM 111 N TRP A 8 11.361 -13.110 -13.145 1.00 30.14 N ATOM 112 CA TRP A 8 11.593 -14.461 -13.626 1.00 43.22 C ATOM 113 C TRP A 8 11.157 -15.469 -12.570 1.00 11.31 C ATOM 114 O TRP A 8 10.769 -15.088 -11.470 1.00 22.53 O ATOM 115 CB TRP A 8 13.084 -14.635 -13.963 1.00 40.13 C ATOM 116 CG TRP A 8 13.393 -15.854 -14.779 1.00 70.23 C ATOM 117 CD1 TRP A 8 14.084 -16.960 -14.372 1.00 3.43 C ATOM 118 CD2 TRP A 8 13.019 -16.094 -16.141 1.00 71.22 C ATOM 119 NE1 TRP A 8 14.163 -17.871 -15.397 1.00 13.13 N ATOM 120 CE2 TRP A 8 13.517 -17.361 -16.493 1.00 71.45 C ATOM 121 CE3 TRP A 8 12.310 -15.360 -17.097 1.00 13.22 C ATOM 122 CZ2 TRP A 8 13.328 -17.911 -17.758 1.00 75.51 C ATOM 123 CZ3 TRP A 8 12.125 -15.908 -18.353 1.00 5.25 C ATOM 124 CH2 TRP A 8 12.631 -17.171 -18.672 1.00 21.33 C ATOM 0 H TRP A 8 11.215 -13.035 -12.138 1.00 30.14 H new ATOM 0 HA TRP A 8 11.007 -14.635 -14.528 1.00 43.22 H new ATOM 0 HB2 TRP A 8 13.428 -13.753 -14.504 1.00 40.13 H new ATOM 0 HB3 TRP A 8 13.652 -14.680 -13.034 1.00 40.13 H new ATOM 0 HD1 TRP A 8 14.507 -17.098 -13.388 1.00 3.43 H new ATOM 0 HE1 TRP A 8 14.626 -18.778 -15.350 1.00 13.13 H new ATOM 0 HE3 TRP A 8 11.914 -14.384 -16.859 1.00 13.22 H new ATOM 0 HZ2 TRP A 8 13.718 -18.887 -18.008 1.00 75.51 H new ATOM 0 HZ3 TRP A 8 11.580 -15.350 -19.100 1.00 5.25 H new ATOM 0 HH2 TRP A 8 12.468 -17.571 -19.662 1.00 21.33 H new ATOM 135 N PHE A 9 11.202 -16.745 -12.911 1.00 74.42 N ATOM 136 CA PHE A 9 10.892 -17.800 -11.962 1.00 33.35 C ATOM 137 C PHE A 9 12.003 -18.847 -11.967 1.00 32.34 C ATOM 138 O PHE A 9 12.025 -19.757 -12.788 1.00 44.35 O ATOM 139 CB PHE A 9 9.518 -18.430 -12.261 1.00 70.11 C ATOM 140 CG PHE A 9 9.337 -18.940 -13.671 1.00 1.54 C ATOM 141 CD1 PHE A 9 9.127 -18.061 -14.723 1.00 44.34 C ATOM 142 CD2 PHE A 9 9.363 -20.300 -13.938 1.00 11.11 C ATOM 143 CE1 PHE A 9 8.954 -18.528 -16.010 1.00 63.32 C ATOM 144 CE2 PHE A 9 9.191 -20.773 -15.224 1.00 44.51 C ATOM 145 CZ PHE A 9 8.986 -19.886 -16.262 1.00 1.23 C ATOM 0 H PHE A 9 11.452 -17.077 -13.843 1.00 74.42 H new ATOM 0 HA PHE A 9 10.834 -17.367 -10.963 1.00 33.35 H new ATOM 0 HB2 PHE A 9 9.357 -19.257 -11.569 1.00 70.11 H new ATOM 0 HB3 PHE A 9 8.745 -17.689 -12.058 1.00 70.11 H new ATOM 0 HD1 PHE A 9 9.099 -16.998 -14.533 1.00 44.34 H new ATOM 0 HD2 PHE A 9 9.520 -20.999 -13.130 1.00 11.11 H new ATOM 0 HE1 PHE A 9 8.794 -17.832 -16.820 1.00 63.32 H new ATOM 0 HE2 PHE A 9 9.217 -21.835 -15.417 1.00 44.51 H new ATOM 0 HZ PHE A 9 8.851 -20.253 -17.269 1.00 1.23 H new ATOM 155 N ASN A 10 12.951 -18.698 -11.056 1.00 32.22 N ATOM 156 CA ASN A 10 14.092 -19.604 -11.010 1.00 75.41 C ATOM 157 C ASN A 10 13.664 -21.004 -10.579 1.00 70.23 C ATOM 158 O ASN A 10 13.569 -21.309 -9.390 1.00 35.03 O ATOM 159 CB ASN A 10 15.223 -19.060 -10.115 1.00 71.42 C ATOM 160 CG ASN A 10 14.754 -18.404 -8.820 1.00 21.05 C ATOM 161 OD1 ASN A 10 15.389 -17.474 -8.330 1.00 30.11 O ATOM 162 ND2 ASN A 10 13.659 -18.877 -8.248 1.00 61.14 N ATOM 0 H ASN A 10 12.956 -17.967 -10.345 1.00 32.22 H new ATOM 0 HA ASN A 10 14.493 -19.673 -12.021 1.00 75.41 H new ATOM 0 HB2 ASN A 10 15.897 -19.880 -9.867 1.00 71.42 H new ATOM 0 HB3 ASN A 10 15.801 -18.333 -10.686 1.00 71.42 H new ATOM 0 HD21 ASN A 10 13.321 -18.468 -7.377 1.00 61.14 H new ATOM 0 HD22 ASN A 10 13.152 -19.651 -8.678 1.00 61.14 H new ATOM 169 N ALA A 11 13.378 -21.840 -11.572 1.00 75.12 N ATOM 170 CA ALA A 11 12.962 -23.221 -11.348 1.00 75.44 C ATOM 171 C ALA A 11 14.019 -24.011 -10.582 1.00 12.14 C ATOM 172 O ALA A 11 13.700 -24.991 -9.910 1.00 0.13 O ATOM 173 CB ALA A 11 12.656 -23.898 -12.675 1.00 62.42 C ATOM 0 H ALA A 11 13.428 -21.579 -12.557 1.00 75.12 H new ATOM 0 HA ALA A 11 12.059 -23.202 -10.738 1.00 75.44 H new ATOM 0 HB1 ALA A 11 12.347 -24.928 -12.495 1.00 62.42 H new ATOM 0 HB2 ALA A 11 11.854 -23.361 -13.181 1.00 62.42 H new ATOM 0 HB3 ALA A 11 13.548 -23.891 -13.301 1.00 62.42 H new ATOM 179 N GLU A 12 15.275 -23.578 -10.689 1.00 31.41 N ATOM 180 CA GLU A 12 16.371 -24.186 -9.942 1.00 32.11 C ATOM 181 C GLU A 12 16.062 -24.177 -8.448 1.00 4.15 C ATOM 182 O GLU A 12 16.288 -25.157 -7.743 1.00 53.22 O ATOM 183 CB GLU A 12 17.669 -23.417 -10.198 1.00 50.00 C ATOM 184 CG GLU A 12 18.890 -24.045 -9.552 1.00 11.32 C ATOM 185 CD GLU A 12 19.345 -25.300 -10.266 1.00 50.42 C ATOM 186 OE1 GLU A 12 18.812 -26.390 -9.973 1.00 70.40 O ATOM 187 OE2 GLU A 12 20.240 -25.197 -11.127 1.00 20.43 O ATOM 0 H GLU A 12 15.558 -22.804 -11.290 1.00 31.41 H new ATOM 0 HA GLU A 12 16.489 -25.217 -10.276 1.00 32.11 H new ATOM 0 HB2 GLU A 12 17.833 -23.348 -11.273 1.00 50.00 H new ATOM 0 HB3 GLU A 12 17.556 -22.398 -9.827 1.00 50.00 H new ATOM 0 HG2 GLU A 12 19.705 -23.321 -9.543 1.00 11.32 H new ATOM 0 HG3 GLU A 12 18.664 -24.284 -8.513 1.00 11.32 H new ATOM 194 N LYS A 13 15.533 -23.058 -7.979 1.00 43.04 N ATOM 195 CA LYS A 13 15.205 -22.899 -6.571 1.00 54.50 C ATOM 196 C LYS A 13 13.726 -23.190 -6.337 1.00 33.31 C ATOM 197 O LYS A 13 13.307 -23.484 -5.220 1.00 40.02 O ATOM 198 CB LYS A 13 15.585 -21.487 -6.116 1.00 33.22 C ATOM 199 CG LYS A 13 17.078 -21.225 -6.249 1.00 54.30 C ATOM 200 CD LYS A 13 17.438 -19.758 -6.085 1.00 65.31 C ATOM 201 CE LYS A 13 18.931 -19.552 -6.303 1.00 54.30 C ATOM 202 NZ LYS A 13 19.316 -18.115 -6.338 1.00 20.31 N ATOM 0 H LYS A 13 15.321 -22.244 -8.555 1.00 43.04 H new ATOM 0 HA LYS A 13 15.775 -23.613 -5.977 1.00 54.50 H new ATOM 0 HB2 LYS A 13 15.035 -20.756 -6.708 1.00 33.22 H new ATOM 0 HB3 LYS A 13 15.284 -21.348 -5.078 1.00 33.22 H new ATOM 0 HG2 LYS A 13 17.613 -21.811 -5.501 1.00 54.30 H new ATOM 0 HG3 LYS A 13 17.417 -21.570 -7.226 1.00 54.30 H new ATOM 0 HD2 LYS A 13 16.873 -19.156 -6.797 1.00 65.31 H new ATOM 0 HD3 LYS A 13 17.159 -19.417 -5.088 1.00 65.31 H new ATOM 0 HE2 LYS A 13 19.482 -20.052 -5.506 1.00 54.30 H new ATOM 0 HE3 LYS A 13 19.225 -20.025 -7.240 1.00 54.30 H new ATOM 0 HZ1 LYS A 13 20.342 -18.034 -6.489 1.00 20.31 H new ATOM 0 HZ2 LYS A 13 18.813 -17.640 -7.115 1.00 20.31 H new ATOM 0 HZ3 LYS A 13 19.062 -17.666 -5.435 1.00 20.31 H new ATOM 216 N GLY A 14 12.949 -23.118 -7.413 1.00 3.40 N ATOM 217 CA GLY A 14 11.545 -23.483 -7.357 1.00 42.21 C ATOM 218 C GLY A 14 10.674 -22.404 -6.751 1.00 52.01 C ATOM 219 O GLY A 14 9.783 -22.700 -5.956 1.00 71.24 O ATOM 0 H GLY A 14 13.271 -22.810 -8.331 1.00 3.40 H new ATOM 0 HA2 GLY A 14 11.193 -23.703 -8.365 1.00 42.21 H new ATOM 0 HA3 GLY A 14 11.437 -24.398 -6.775 1.00 42.21 H new ATOM 223 N PHE A 15 10.925 -21.154 -7.132 1.00 71.44 N ATOM 224 CA PHE A 15 10.173 -20.020 -6.599 1.00 23.22 C ATOM 225 C PHE A 15 10.061 -18.929 -7.655 1.00 52.42 C ATOM 226 O PHE A 15 10.712 -19.002 -8.699 1.00 50.13 O ATOM 227 CB PHE A 15 10.850 -19.440 -5.347 1.00 72.13 C ATOM 228 CG PHE A 15 10.903 -20.383 -4.175 1.00 1.31 C ATOM 229 CD1 PHE A 15 9.743 -20.769 -3.522 1.00 41.21 C ATOM 230 CD2 PHE A 15 12.116 -20.880 -3.726 1.00 33.11 C ATOM 231 CE1 PHE A 15 9.792 -21.635 -2.446 1.00 4.12 C ATOM 232 CE2 PHE A 15 12.171 -21.745 -2.649 1.00 70.10 C ATOM 233 CZ PHE A 15 11.007 -22.124 -2.009 1.00 15.30 C ATOM 0 H PHE A 15 11.644 -20.900 -7.809 1.00 71.44 H new ATOM 0 HA PHE A 15 9.181 -20.378 -6.325 1.00 23.22 H new ATOM 0 HB2 PHE A 15 11.866 -19.142 -5.604 1.00 72.13 H new ATOM 0 HB3 PHE A 15 10.319 -18.537 -5.047 1.00 72.13 H new ATOM 0 HD1 PHE A 15 8.790 -20.389 -3.858 1.00 41.21 H new ATOM 0 HD2 PHE A 15 13.029 -20.588 -4.223 1.00 33.11 H new ATOM 0 HE1 PHE A 15 8.880 -21.929 -1.947 1.00 4.12 H new ATOM 0 HE2 PHE A 15 13.123 -22.124 -2.308 1.00 70.10 H new ATOM 0 HZ PHE A 15 11.047 -22.801 -1.169 1.00 15.30 H new ATOM 243 N GLY A 16 9.247 -17.919 -7.377 1.00 20.10 N ATOM 244 CA GLY A 16 9.125 -16.797 -8.286 1.00 21.11 C ATOM 245 C GLY A 16 9.976 -15.631 -7.837 1.00 44.12 C ATOM 246 O GLY A 16 10.068 -15.356 -6.641 1.00 61.10 O ATOM 0 H GLY A 16 8.669 -17.857 -6.539 1.00 20.10 H new ATOM 0 HA2 GLY A 16 9.425 -17.104 -9.288 1.00 21.11 H new ATOM 0 HA3 GLY A 16 8.082 -16.487 -8.346 1.00 21.11 H new ATOM 250 N PHE A 17 10.601 -14.949 -8.782 1.00 44.44 N ATOM 251 CA PHE A 17 11.495 -13.850 -8.459 1.00 4.21 C ATOM 252 C PHE A 17 10.913 -12.520 -8.936 1.00 22.30 C ATOM 253 O PHE A 17 10.494 -12.381 -10.093 1.00 54.35 O ATOM 254 CB PHE A 17 12.860 -14.103 -9.106 1.00 1.24 C ATOM 255 CG PHE A 17 13.910 -13.091 -8.751 1.00 53.11 C ATOM 256 CD1 PHE A 17 14.651 -13.222 -7.588 1.00 14.53 C ATOM 257 CD2 PHE A 17 14.161 -12.011 -9.582 1.00 73.23 C ATOM 258 CE1 PHE A 17 15.621 -12.297 -7.263 1.00 11.11 C ATOM 259 CE2 PHE A 17 15.130 -11.084 -9.261 1.00 1.41 C ATOM 260 CZ PHE A 17 15.861 -11.227 -8.100 1.00 21.33 C ATOM 0 H PHE A 17 10.506 -15.137 -9.780 1.00 44.44 H new ATOM 0 HA PHE A 17 11.614 -13.792 -7.377 1.00 4.21 H new ATOM 0 HB2 PHE A 17 13.211 -15.092 -8.811 1.00 1.24 H new ATOM 0 HB3 PHE A 17 12.738 -14.118 -10.189 1.00 1.24 H new ATOM 0 HD1 PHE A 17 14.467 -14.057 -6.929 1.00 14.53 H new ATOM 0 HD2 PHE A 17 13.591 -11.894 -10.492 1.00 73.23 H new ATOM 0 HE1 PHE A 17 16.192 -12.410 -6.354 1.00 11.11 H new ATOM 0 HE2 PHE A 17 15.316 -10.247 -9.918 1.00 1.41 H new ATOM 0 HZ PHE A 17 16.620 -10.502 -7.847 1.00 21.33 H new ATOM 270 N ILE A 18 10.939 -11.535 -8.047 1.00 52.14 N ATOM 271 CA ILE A 18 10.337 -10.235 -8.301 1.00 11.13 C ATOM 272 C ILE A 18 11.346 -9.114 -8.048 1.00 35.04 C ATOM 273 O ILE A 18 12.131 -9.169 -7.090 1.00 51.40 O ATOM 274 CB ILE A 18 9.089 -10.022 -7.408 1.00 40.43 C ATOM 275 CG1 ILE A 18 8.035 -11.094 -7.700 1.00 23.51 C ATOM 276 CG2 ILE A 18 8.498 -8.633 -7.614 1.00 53.23 C ATOM 277 CD1 ILE A 18 6.820 -11.017 -6.802 1.00 13.15 C ATOM 0 H ILE A 18 11.378 -11.616 -7.130 1.00 52.14 H new ATOM 0 HA ILE A 18 10.031 -10.209 -9.347 1.00 11.13 H new ATOM 0 HB ILE A 18 9.401 -10.108 -6.367 1.00 40.43 H new ATOM 0 HG12 ILE A 18 7.715 -11.002 -8.738 1.00 23.51 H new ATOM 0 HG13 ILE A 18 8.492 -12.078 -7.594 1.00 23.51 H new ATOM 0 HG21 ILE A 18 7.623 -8.511 -6.975 1.00 53.23 H new ATOM 0 HG22 ILE A 18 9.242 -7.879 -7.358 1.00 53.23 H new ATOM 0 HG23 ILE A 18 8.205 -8.513 -8.657 1.00 53.23 H new ATOM 0 HD11 ILE A 18 6.119 -11.808 -7.070 1.00 13.15 H new ATOM 0 HD12 ILE A 18 7.127 -11.140 -5.763 1.00 13.15 H new ATOM 0 HD13 ILE A 18 6.337 -10.047 -6.925 1.00 13.15 H new ATOM 289 N GLU A 19 11.320 -8.108 -8.917 1.00 2.15 N ATOM 290 CA GLU A 19 12.206 -6.960 -8.812 1.00 3.01 C ATOM 291 C GLU A 19 11.450 -5.745 -8.282 1.00 3.20 C ATOM 292 O GLU A 19 10.259 -5.579 -8.549 1.00 32.43 O ATOM 293 CB GLU A 19 12.814 -6.641 -10.183 1.00 70.54 C ATOM 294 CG GLU A 19 13.700 -5.401 -10.196 1.00 4.24 C ATOM 295 CD GLU A 19 14.416 -5.203 -11.515 1.00 1.22 C ATOM 296 OE1 GLU A 19 13.797 -4.681 -12.458 1.00 75.12 O ATOM 297 OE2 GLU A 19 15.605 -5.580 -11.611 1.00 14.21 O ATOM 0 H GLU A 19 10.683 -8.068 -9.713 1.00 2.15 H new ATOM 0 HA GLU A 19 13.006 -7.203 -8.113 1.00 3.01 H new ATOM 0 HB2 GLU A 19 13.400 -7.497 -10.517 1.00 70.54 H new ATOM 0 HB3 GLU A 19 12.008 -6.506 -10.904 1.00 70.54 H new ATOM 0 HG2 GLU A 19 13.090 -4.523 -9.984 1.00 4.24 H new ATOM 0 HG3 GLU A 19 14.437 -5.478 -9.396 1.00 4.24 H new ATOM 304 N ARG A 20 12.145 -4.914 -7.519 1.00 30.15 N ATOM 305 CA ARG A 20 11.583 -3.672 -7.015 1.00 11.52 C ATOM 306 C ARG A 20 12.576 -2.528 -7.168 1.00 1.41 C ATOM 307 O ARG A 20 13.698 -2.721 -7.636 1.00 14.15 O ATOM 308 CB ARG A 20 11.189 -3.800 -5.544 1.00 41.33 C ATOM 309 CG ARG A 20 9.860 -4.498 -5.312 1.00 45.53 C ATOM 310 CD ARG A 20 9.366 -4.260 -3.896 1.00 73.12 C ATOM 311 NE ARG A 20 9.316 -2.829 -3.581 1.00 63.22 N ATOM 312 CZ ARG A 20 8.639 -2.306 -2.565 1.00 10.24 C ATOM 313 NH1 ARG A 20 7.984 -3.099 -1.731 1.00 3.31 N ATOM 314 NH2 ARG A 20 8.639 -0.989 -2.376 1.00 44.25 N ATOM 0 H ARG A 20 13.110 -5.082 -7.234 1.00 30.15 H new ATOM 0 HA ARG A 20 10.691 -3.458 -7.604 1.00 11.52 H new ATOM 0 HB2 ARG A 20 11.971 -4.347 -5.017 1.00 41.33 H new ATOM 0 HB3 ARG A 20 11.145 -2.804 -5.104 1.00 41.33 H new ATOM 0 HG2 ARG A 20 9.122 -4.132 -6.026 1.00 45.53 H new ATOM 0 HG3 ARG A 20 9.970 -5.568 -5.488 1.00 45.53 H new ATOM 0 HD2 ARG A 20 8.374 -4.695 -3.777 1.00 73.12 H new ATOM 0 HD3 ARG A 20 10.023 -4.767 -3.190 1.00 73.12 H new ATOM 0 HE ARG A 20 9.837 -2.191 -4.183 1.00 63.22 H new ATOM 0 HH11 ARG A 20 8.000 -4.109 -1.869 1.00 3.31 H new ATOM 0 HH12 ARG A 20 7.463 -2.699 -0.950 1.00 3.31 H new ATOM 0 HH21 ARG A 20 9.158 -0.383 -3.011 1.00 44.25 H new ATOM 0 HH22 ARG A 20 8.120 -0.586 -1.596 1.00 44.25 H new ATOM 328 N GLU A 21 12.157 -1.344 -6.741 1.00 2.44 N ATOM 329 CA GLU A 21 12.992 -0.153 -6.800 1.00 0.15 C ATOM 330 C GLU A 21 14.049 -0.180 -5.700 1.00 4.02 C ATOM 331 O GLU A 21 15.146 0.344 -5.867 1.00 55.30 O ATOM 332 CB GLU A 21 12.138 1.125 -6.688 1.00 65.24 C ATOM 333 CG GLU A 21 10.680 0.895 -6.293 1.00 3.55 C ATOM 334 CD GLU A 21 10.511 0.424 -4.860 1.00 2.23 C ATOM 335 OE1 GLU A 21 10.693 -0.786 -4.604 1.00 74.13 O ATOM 336 OE2 GLU A 21 10.189 1.255 -3.989 1.00 70.30 O ATOM 0 H GLU A 21 11.231 -1.183 -6.345 1.00 2.44 H new ATOM 0 HA GLU A 21 13.496 -0.145 -7.766 1.00 0.15 H new ATOM 0 HB2 GLU A 21 12.597 1.788 -5.954 1.00 65.24 H new ATOM 0 HB3 GLU A 21 12.162 1.645 -7.646 1.00 65.24 H new ATOM 0 HG2 GLU A 21 10.123 1.822 -6.431 1.00 3.55 H new ATOM 0 HG3 GLU A 21 10.241 0.157 -6.964 1.00 3.55 H new ATOM 343 N ASN A 22 13.718 -0.809 -4.577 1.00 43.21 N ATOM 344 CA ASN A 22 14.662 -0.940 -3.464 1.00 2.43 C ATOM 345 C ASN A 22 15.601 -2.123 -3.676 1.00 63.52 C ATOM 346 O ASN A 22 16.396 -2.460 -2.798 1.00 31.54 O ATOM 347 CB ASN A 22 13.924 -1.103 -2.128 1.00 62.13 C ATOM 348 CG ASN A 22 13.392 0.205 -1.562 1.00 33.44 C ATOM 349 OD1 ASN A 22 12.992 1.123 -2.429 1.00 52.42 O flip ATOM 350 ND2 ASN A 22 13.335 0.384 -0.345 1.00 51.11 N flip ATOM 0 H ASN A 22 12.807 -1.236 -4.410 1.00 43.21 H new ATOM 0 HA ASN A 22 15.251 -0.023 -3.431 1.00 2.43 H new ATOM 0 HB2 ASN A 22 13.093 -1.795 -2.264 1.00 62.13 H new ATOM 0 HB3 ASN A 22 14.600 -1.555 -1.402 1.00 62.13 H new ATOM 0 HD21 ASN A 22 13.652 -0.346 0.293 1.00 51.11 H new ATOM 0 HD22 ASN A 22 12.971 1.262 0.025 1.00 51.11 H new ATOM 357 N GLY A 23 15.505 -2.749 -4.840 1.00 11.14 N ATOM 358 CA GLY A 23 16.333 -3.898 -5.138 1.00 40.02 C ATOM 359 C GLY A 23 15.512 -5.073 -5.614 1.00 11.51 C ATOM 360 O GLY A 23 14.284 -5.059 -5.512 1.00 52.25 O ATOM 0 H GLY A 23 14.865 -2.479 -5.587 1.00 11.14 H new ATOM 0 HA2 GLY A 23 17.063 -3.631 -5.902 1.00 40.02 H new ATOM 0 HA3 GLY A 23 16.893 -4.183 -4.247 1.00 40.02 H new ATOM 364 N ASP A 24 16.172 -6.089 -6.136 1.00 40.20 N ATOM 365 CA ASP A 24 15.473 -7.257 -6.641 1.00 25.20 C ATOM 366 C ASP A 24 15.976 -8.527 -5.972 1.00 33.25 C ATOM 367 O ASP A 24 17.103 -8.967 -6.198 1.00 62.33 O ATOM 368 CB ASP A 24 15.587 -7.360 -8.168 1.00 40.03 C ATOM 369 CG ASP A 24 17.010 -7.497 -8.676 1.00 55.54 C ATOM 370 OD1 ASP A 24 17.839 -6.605 -8.400 1.00 71.22 O ATOM 371 OD2 ASP A 24 17.298 -8.489 -9.376 1.00 23.32 O ATOM 0 H ASP A 24 17.188 -6.130 -6.222 1.00 40.20 H new ATOM 0 HA ASP A 24 14.418 -7.141 -6.394 1.00 25.20 H new ATOM 0 HB2 ASP A 24 15.007 -8.218 -8.508 1.00 40.03 H new ATOM 0 HB3 ASP A 24 15.137 -6.474 -8.616 1.00 40.03 H new ATOM 376 N ASP A 25 15.133 -9.090 -5.121 1.00 22.04 N ATOM 377 CA ASP A 25 15.426 -10.350 -4.445 1.00 72.35 C ATOM 378 C ASP A 25 14.164 -10.834 -3.741 1.00 60.41 C ATOM 379 O ASP A 25 14.214 -11.564 -2.752 1.00 35.31 O ATOM 380 CB ASP A 25 16.570 -10.169 -3.437 1.00 2.10 C ATOM 381 CG ASP A 25 17.110 -11.487 -2.904 1.00 13.13 C ATOM 382 OD1 ASP A 25 17.434 -12.383 -3.716 1.00 54.12 O ATOM 383 OD2 ASP A 25 17.227 -11.628 -1.665 1.00 43.53 O ATOM 0 H ASP A 25 14.227 -8.689 -4.878 1.00 22.04 H new ATOM 0 HA ASP A 25 15.743 -11.092 -5.178 1.00 72.35 H new ATOM 0 HB2 ASP A 25 17.381 -9.617 -3.912 1.00 2.10 H new ATOM 0 HB3 ASP A 25 16.218 -9.563 -2.602 1.00 2.10 H new ATOM 388 N VAL A 26 13.016 -10.423 -4.272 1.00 51.54 N ATOM 389 CA VAL A 26 11.739 -10.754 -3.663 1.00 61.25 C ATOM 390 C VAL A 26 11.225 -12.077 -4.212 1.00 53.12 C ATOM 391 O VAL A 26 10.953 -12.196 -5.405 1.00 62.24 O ATOM 392 CB VAL A 26 10.686 -9.653 -3.917 1.00 30.02 C ATOM 393 CG1 VAL A 26 9.394 -9.968 -3.182 1.00 50.44 C ATOM 394 CG2 VAL A 26 11.220 -8.290 -3.500 1.00 33.34 C ATOM 0 H VAL A 26 12.948 -9.862 -5.121 1.00 51.54 H new ATOM 0 HA VAL A 26 11.899 -10.835 -2.588 1.00 61.25 H new ATOM 0 HB VAL A 26 10.475 -9.624 -4.986 1.00 30.02 H new ATOM 0 HG11 VAL A 26 8.665 -9.181 -3.374 1.00 50.44 H new ATOM 0 HG12 VAL A 26 8.999 -10.921 -3.533 1.00 50.44 H new ATOM 0 HG13 VAL A 26 9.590 -10.028 -2.111 1.00 50.44 H new ATOM 0 HG21 VAL A 26 10.462 -7.529 -3.688 1.00 33.34 H new ATOM 0 HG22 VAL A 26 11.465 -8.304 -2.438 1.00 33.34 H new ATOM 0 HG23 VAL A 26 12.116 -8.059 -4.076 1.00 33.34 H new ATOM 404 N PHE A 27 11.112 -13.069 -3.346 1.00 62.23 N ATOM 405 CA PHE A 27 10.643 -14.381 -3.762 1.00 0.25 C ATOM 406 C PHE A 27 9.175 -14.572 -3.417 1.00 70.45 C ATOM 407 O PHE A 27 8.771 -14.440 -2.260 1.00 21.12 O ATOM 408 CB PHE A 27 11.486 -15.487 -3.127 1.00 42.53 C ATOM 409 CG PHE A 27 12.826 -15.667 -3.781 1.00 32.24 C ATOM 410 CD1 PHE A 27 13.906 -14.884 -3.412 1.00 41.51 C ATOM 411 CD2 PHE A 27 13.002 -16.622 -4.769 1.00 10.12 C ATOM 412 CE1 PHE A 27 15.136 -15.051 -4.017 1.00 31.10 C ATOM 413 CE2 PHE A 27 14.230 -16.793 -5.375 1.00 51.41 C ATOM 414 CZ PHE A 27 15.298 -16.007 -4.997 1.00 13.14 C ATOM 0 H PHE A 27 11.337 -12.993 -2.354 1.00 62.23 H new ATOM 0 HA PHE A 27 10.750 -14.443 -4.845 1.00 0.25 H new ATOM 0 HB2 PHE A 27 11.633 -15.260 -2.071 1.00 42.53 H new ATOM 0 HB3 PHE A 27 10.936 -16.427 -3.178 1.00 42.53 H new ATOM 0 HD1 PHE A 27 13.786 -14.135 -2.643 1.00 41.51 H new ATOM 0 HD2 PHE A 27 12.168 -17.240 -5.068 1.00 10.12 H new ATOM 0 HE1 PHE A 27 15.971 -14.433 -3.722 1.00 31.10 H new ATOM 0 HE2 PHE A 27 14.354 -17.541 -6.144 1.00 51.41 H new ATOM 0 HZ PHE A 27 16.261 -16.140 -5.468 1.00 13.14 H new ATOM 424 N VAL A 28 8.378 -14.869 -4.429 1.00 73.51 N ATOM 425 CA VAL A 28 6.966 -15.137 -4.231 1.00 60.04 C ATOM 426 C VAL A 28 6.732 -16.641 -4.098 1.00 41.01 C ATOM 427 O VAL A 28 7.357 -17.446 -4.803 1.00 64.25 O ATOM 428 CB VAL A 28 6.100 -14.554 -5.380 1.00 61.40 C ATOM 429 CG1 VAL A 28 6.476 -15.160 -6.724 1.00 34.40 C ATOM 430 CG2 VAL A 28 4.618 -14.757 -5.100 1.00 24.21 C ATOM 0 H VAL A 28 8.687 -14.930 -5.399 1.00 73.51 H new ATOM 0 HA VAL A 28 6.660 -14.642 -3.309 1.00 60.04 H new ATOM 0 HB VAL A 28 6.299 -13.483 -5.428 1.00 61.40 H new ATOM 0 HG11 VAL A 28 5.850 -14.729 -7.505 1.00 34.40 H new ATOM 0 HG12 VAL A 28 7.523 -14.947 -6.939 1.00 34.40 H new ATOM 0 HG13 VAL A 28 6.325 -16.239 -6.692 1.00 34.40 H new ATOM 0 HG21 VAL A 28 4.032 -14.340 -5.919 1.00 24.21 H new ATOM 0 HG22 VAL A 28 4.408 -15.823 -5.009 1.00 24.21 H new ATOM 0 HG23 VAL A 28 4.351 -14.254 -4.171 1.00 24.21 H new ATOM 440 N HIS A 29 5.864 -17.008 -3.162 1.00 2.41 N ATOM 441 CA HIS A 29 5.518 -18.406 -2.935 1.00 52.30 C ATOM 442 C HIS A 29 4.205 -18.736 -3.630 1.00 32.40 C ATOM 443 O HIS A 29 3.374 -17.858 -3.840 1.00 12.53 O ATOM 444 CB HIS A 29 5.411 -18.708 -1.434 1.00 21.22 C ATOM 445 CG HIS A 29 6.713 -18.591 -0.698 1.00 42.14 C ATOM 446 ND1 HIS A 29 7.939 -19.089 -0.981 1.00 5.02 N flip ATOM 447 CD2 HIS A 29 6.847 -17.911 0.490 1.00 72.13 C flip ATOM 448 CE1 HIS A 29 8.784 -18.705 0.033 1.00 2.03 C flip ATOM 449 NE2 HIS A 29 8.096 -17.992 0.905 1.00 23.33 N flip ATOM 0 H HIS A 29 5.385 -16.352 -2.545 1.00 2.41 H new ATOM 0 HA HIS A 29 6.310 -19.028 -3.352 1.00 52.30 H new ATOM 0 HB2 HIS A 29 4.689 -18.025 -0.986 1.00 21.22 H new ATOM 0 HB3 HIS A 29 5.020 -19.717 -1.303 1.00 21.22 H new ATOM 0 HD1 HIS A 29 8.190 -19.647 -1.797 1.00 5.02 H new ATOM 0 HD2 HIS A 29 6.052 -17.391 1.004 1.00 72.13 H new ATOM 0 HE1 HIS A 29 9.834 -18.946 0.104 1.00 2.03 H new ATOM 458 N PHE A 30 4.021 -20.002 -3.971 1.00 13.41 N ATOM 459 CA PHE A 30 2.844 -20.431 -4.719 1.00 13.34 C ATOM 460 C PHE A 30 1.578 -20.289 -3.877 1.00 65.15 C ATOM 461 O PHE A 30 0.527 -19.899 -4.379 1.00 54.45 O ATOM 462 CB PHE A 30 3.006 -21.881 -5.186 1.00 64.21 C ATOM 463 CG PHE A 30 4.216 -22.105 -6.050 1.00 4.32 C ATOM 464 CD1 PHE A 30 4.196 -21.770 -7.392 1.00 20.53 C ATOM 465 CD2 PHE A 30 5.373 -22.650 -5.517 1.00 13.21 C ATOM 466 CE1 PHE A 30 5.307 -21.972 -8.188 1.00 31.12 C ATOM 467 CE2 PHE A 30 6.487 -22.855 -6.307 1.00 72.32 C ATOM 468 CZ PHE A 30 6.454 -22.515 -7.644 1.00 10.24 C ATOM 0 H PHE A 30 4.672 -20.753 -3.742 1.00 13.41 H new ATOM 0 HA PHE A 30 2.748 -19.787 -5.593 1.00 13.34 H new ATOM 0 HB2 PHE A 30 3.069 -22.530 -4.313 1.00 64.21 H new ATOM 0 HB3 PHE A 30 2.115 -22.177 -5.740 1.00 64.21 H new ATOM 0 HD1 PHE A 30 3.301 -21.345 -7.823 1.00 20.53 H new ATOM 0 HD2 PHE A 30 5.404 -22.918 -4.471 1.00 13.21 H new ATOM 0 HE1 PHE A 30 5.278 -21.706 -9.234 1.00 31.12 H new ATOM 0 HE2 PHE A 30 7.383 -23.281 -5.879 1.00 72.32 H new ATOM 0 HZ PHE A 30 7.324 -22.673 -8.264 1.00 10.24 H new ATOM 478 N SER A 31 1.692 -20.593 -2.591 1.00 14.22 N ATOM 479 CA SER A 31 0.562 -20.486 -1.676 1.00 24.44 C ATOM 480 C SER A 31 0.301 -19.029 -1.286 1.00 20.24 C ATOM 481 O SER A 31 -0.647 -18.728 -0.558 1.00 41.35 O ATOM 482 CB SER A 31 0.820 -21.337 -0.429 1.00 33.15 C ATOM 483 OG SER A 31 -0.294 -21.330 0.448 1.00 13.44 O ATOM 0 H SER A 31 2.557 -20.916 -2.157 1.00 14.22 H new ATOM 0 HA SER A 31 -0.328 -20.858 -2.184 1.00 24.44 H new ATOM 0 HB2 SER A 31 1.043 -22.362 -0.727 1.00 33.15 H new ATOM 0 HB3 SER A 31 1.698 -20.959 0.095 1.00 33.15 H new ATOM 0 HG SER A 31 -0.744 -20.461 0.398 1.00 13.44 H new ATOM 489 N ALA A 32 1.146 -18.128 -1.772 1.00 70.12 N ATOM 490 CA ALA A 32 1.005 -16.711 -1.475 1.00 74.32 C ATOM 491 C ALA A 32 0.237 -16.005 -2.586 1.00 50.54 C ATOM 492 O ALA A 32 -0.076 -14.818 -2.489 1.00 11.22 O ATOM 493 CB ALA A 32 2.373 -16.078 -1.289 1.00 64.23 C ATOM 0 H ALA A 32 1.937 -18.356 -2.374 1.00 70.12 H new ATOM 0 HA ALA A 32 0.441 -16.603 -0.549 1.00 74.32 H new ATOM 0 HB1 ALA A 32 2.256 -15.017 -1.067 1.00 64.23 H new ATOM 0 HB2 ALA A 32 2.891 -16.566 -0.463 1.00 64.23 H new ATOM 0 HB3 ALA A 32 2.956 -16.195 -2.203 1.00 64.23 H new ATOM 499 N ILE A 33 -0.058 -16.750 -3.639 1.00 33.15 N ATOM 500 CA ILE A 33 -0.801 -16.221 -4.768 1.00 73.51 C ATOM 501 C ILE A 33 -2.298 -16.391 -4.520 1.00 24.22 C ATOM 502 O ILE A 33 -2.715 -17.324 -3.837 1.00 14.34 O ATOM 503 CB ILE A 33 -0.369 -16.927 -6.074 1.00 62.41 C ATOM 504 CG1 ILE A 33 1.143 -16.756 -6.274 1.00 24.23 C ATOM 505 CG2 ILE A 33 -1.128 -16.377 -7.276 1.00 72.14 C ATOM 506 CD1 ILE A 33 1.679 -17.436 -7.513 1.00 13.33 C ATOM 0 H ILE A 33 0.209 -17.730 -3.734 1.00 33.15 H new ATOM 0 HA ILE A 33 -0.585 -15.158 -4.877 1.00 73.51 H new ATOM 0 HB ILE A 33 -0.606 -17.987 -5.989 1.00 62.41 H new ATOM 0 HG12 ILE A 33 1.374 -15.692 -6.327 1.00 24.23 H new ATOM 0 HG13 ILE A 33 1.662 -17.152 -5.401 1.00 24.23 H new ATOM 0 HG21 ILE A 33 -0.802 -16.893 -8.179 1.00 72.14 H new ATOM 0 HG22 ILE A 33 -2.197 -16.534 -7.134 1.00 72.14 H new ATOM 0 HG23 ILE A 33 -0.928 -15.310 -7.376 1.00 72.14 H new ATOM 0 HD11 ILE A 33 2.754 -17.269 -7.584 1.00 13.33 H new ATOM 0 HD12 ILE A 33 1.481 -18.506 -7.455 1.00 13.33 H new ATOM 0 HD13 ILE A 33 1.189 -17.024 -8.395 1.00 13.33 H new ATOM 518 N GLN A 34 -3.099 -15.483 -5.063 1.00 4.24 N ATOM 519 CA GLN A 34 -4.534 -15.458 -4.801 1.00 24.43 C ATOM 520 C GLN A 34 -5.281 -16.506 -5.632 1.00 35.32 C ATOM 521 O GLN A 34 -6.515 -16.529 -5.659 1.00 34.43 O ATOM 522 CB GLN A 34 -5.108 -14.053 -5.067 1.00 41.42 C ATOM 523 CG GLN A 34 -5.331 -13.696 -6.540 1.00 3.24 C ATOM 524 CD GLN A 34 -4.067 -13.311 -7.297 1.00 45.31 C ATOM 525 OE1 GLN A 34 -2.974 -13.794 -7.021 1.00 14.02 O ATOM 526 NE2 GLN A 34 -4.213 -12.419 -8.260 1.00 32.52 N ATOM 0 H GLN A 34 -2.777 -14.748 -5.693 1.00 4.24 H new ATOM 0 HA GLN A 34 -4.679 -15.706 -3.749 1.00 24.43 H new ATOM 0 HB2 GLN A 34 -6.059 -13.964 -4.542 1.00 41.42 H new ATOM 0 HB3 GLN A 34 -4.433 -13.316 -4.631 1.00 41.42 H new ATOM 0 HG2 GLN A 34 -5.794 -14.547 -7.040 1.00 3.24 H new ATOM 0 HG3 GLN A 34 -6.039 -12.869 -6.597 1.00 3.24 H new ATOM 0 HE21 GLN A 34 -5.136 -12.036 -8.465 1.00 32.52 H new ATOM 0 HE22 GLN A 34 -3.403 -12.113 -8.799 1.00 32.52 H new ATOM 535 N GLY A 35 -4.536 -17.383 -6.288 1.00 61.34 N ATOM 536 CA GLY A 35 -5.144 -18.406 -7.109 1.00 13.54 C ATOM 537 C GLY A 35 -4.736 -19.803 -6.687 1.00 42.00 C ATOM 538 O GLY A 35 -3.875 -19.973 -5.821 1.00 50.33 O ATOM 0 H GLY A 35 -3.516 -17.403 -6.265 1.00 61.34 H new ATOM 0 HA2 GLY A 35 -6.229 -18.315 -7.054 1.00 13.54 H new ATOM 0 HA3 GLY A 35 -4.863 -18.247 -8.150 1.00 13.54 H new ATOM 542 N ASP A 36 -5.353 -20.802 -7.299 1.00 24.33 N ATOM 543 CA ASP A 36 -5.026 -22.195 -7.014 1.00 34.41 C ATOM 544 C ASP A 36 -4.438 -22.838 -8.261 1.00 51.11 C ATOM 545 O ASP A 36 -3.272 -23.240 -8.281 1.00 25.33 O ATOM 546 CB ASP A 36 -6.274 -22.964 -6.565 1.00 74.11 C ATOM 547 CG ASP A 36 -5.944 -24.328 -5.984 1.00 73.14 C ATOM 548 OD1 ASP A 36 -5.237 -25.114 -6.645 1.00 62.22 O ATOM 549 OD2 ASP A 36 -6.395 -24.626 -4.859 1.00 61.22 O ATOM 0 H ASP A 36 -6.085 -20.676 -7.998 1.00 24.33 H new ATOM 0 HA ASP A 36 -4.296 -22.229 -6.205 1.00 34.41 H new ATOM 0 HB2 ASP A 36 -6.810 -22.376 -5.820 1.00 74.11 H new ATOM 0 HB3 ASP A 36 -6.945 -23.088 -7.415 1.00 74.11 H new ATOM 554 N GLY A 37 -5.252 -22.913 -9.311 1.00 4.14 N ATOM 555 CA GLY A 37 -4.780 -23.415 -10.586 1.00 63.12 C ATOM 556 C GLY A 37 -3.797 -22.455 -11.215 1.00 62.45 C ATOM 557 O GLY A 37 -2.854 -22.863 -11.893 1.00 71.14 O ATOM 0 H GLY A 37 -6.233 -22.634 -9.299 1.00 4.14 H new ATOM 0 HA2 GLY A 37 -4.306 -24.386 -10.446 1.00 63.12 H new ATOM 0 HA3 GLY A 37 -5.626 -23.567 -11.257 1.00 63.12 H new ATOM 561 N PHE A 38 -4.019 -21.171 -10.976 1.00 2.55 N ATOM 562 CA PHE A 38 -3.083 -20.147 -11.400 1.00 62.51 C ATOM 563 C PHE A 38 -2.079 -19.871 -10.290 1.00 21.24 C ATOM 564 O PHE A 38 -2.301 -19.013 -9.437 1.00 32.33 O ATOM 565 CB PHE A 38 -3.811 -18.855 -11.778 1.00 33.23 C ATOM 566 CG PHE A 38 -4.632 -18.962 -13.030 1.00 21.03 C ATOM 567 CD1 PHE A 38 -4.060 -18.727 -14.270 1.00 44.14 C ATOM 568 CD2 PHE A 38 -5.977 -19.289 -12.967 1.00 2.14 C ATOM 569 CE1 PHE A 38 -4.813 -18.817 -15.425 1.00 41.03 C ATOM 570 CE2 PHE A 38 -6.735 -19.380 -14.118 1.00 51.30 C ATOM 571 CZ PHE A 38 -6.153 -19.144 -15.349 1.00 63.40 C ATOM 0 H PHE A 38 -4.842 -20.815 -10.489 1.00 2.55 H new ATOM 0 HA PHE A 38 -2.557 -20.511 -12.283 1.00 62.51 H new ATOM 0 HB2 PHE A 38 -4.461 -18.561 -10.954 1.00 33.23 H new ATOM 0 HB3 PHE A 38 -3.077 -18.060 -11.904 1.00 33.23 H new ATOM 0 HD1 PHE A 38 -3.013 -18.470 -14.334 1.00 44.14 H new ATOM 0 HD2 PHE A 38 -6.437 -19.475 -12.008 1.00 2.14 H new ATOM 0 HE1 PHE A 38 -4.355 -18.632 -16.385 1.00 41.03 H new ATOM 0 HE2 PHE A 38 -7.782 -19.636 -14.056 1.00 51.30 H new ATOM 0 HZ PHE A 38 -6.745 -19.215 -16.250 1.00 63.40 H new ATOM 581 N LYS A 39 -0.997 -20.633 -10.283 1.00 53.25 N ATOM 582 CA LYS A 39 0.061 -20.442 -9.298 1.00 30.02 C ATOM 583 C LYS A 39 1.325 -19.941 -9.990 1.00 0.03 C ATOM 584 O LYS A 39 2.405 -19.888 -9.400 1.00 74.02 O ATOM 585 CB LYS A 39 0.338 -21.744 -8.518 1.00 3.22 C ATOM 586 CG LYS A 39 1.271 -22.737 -9.211 1.00 41.14 C ATOM 587 CD LYS A 39 0.683 -23.317 -10.493 1.00 23.24 C ATOM 588 CE LYS A 39 -0.535 -24.191 -10.227 1.00 5.53 C ATOM 589 NZ LYS A 39 -0.204 -25.390 -9.412 1.00 0.15 N ATOM 0 H LYS A 39 -0.826 -21.389 -10.946 1.00 53.25 H new ATOM 0 HA LYS A 39 -0.266 -19.694 -8.576 1.00 30.02 H new ATOM 0 HB2 LYS A 39 0.766 -21.484 -7.550 1.00 3.22 H new ATOM 0 HB3 LYS A 39 -0.613 -22.240 -8.323 1.00 3.22 H new ATOM 0 HG2 LYS A 39 2.213 -22.240 -9.443 1.00 41.14 H new ATOM 0 HG3 LYS A 39 1.501 -23.551 -8.523 1.00 41.14 H new ATOM 0 HD2 LYS A 39 0.404 -22.503 -11.163 1.00 23.24 H new ATOM 0 HD3 LYS A 39 1.444 -23.905 -11.006 1.00 23.24 H new ATOM 0 HE2 LYS A 39 -1.295 -23.603 -9.712 1.00 5.53 H new ATOM 0 HE3 LYS A 39 -0.966 -24.508 -11.177 1.00 5.53 H new ATOM 0 HZ1 LYS A 39 -1.006 -26.052 -9.427 1.00 0.15 H new ATOM 0 HZ2 LYS A 39 0.638 -25.856 -9.806 1.00 0.15 H new ATOM 0 HZ3 LYS A 39 -0.012 -25.101 -8.432 1.00 0.15 H new ATOM 603 N SER A 40 1.170 -19.565 -11.247 1.00 73.51 N ATOM 604 CA SER A 40 2.271 -19.068 -12.046 1.00 4.10 C ATOM 605 C SER A 40 2.013 -17.622 -12.459 1.00 11.31 C ATOM 606 O SER A 40 0.866 -17.218 -12.658 1.00 2.12 O ATOM 607 CB SER A 40 2.455 -19.964 -13.274 1.00 52.20 C ATOM 608 OG SER A 40 1.202 -20.290 -13.858 1.00 61.32 O ATOM 0 H SER A 40 0.278 -19.596 -11.740 1.00 73.51 H new ATOM 0 HA SER A 40 3.187 -19.090 -11.456 1.00 4.10 H new ATOM 0 HB2 SER A 40 3.082 -19.457 -14.008 1.00 52.20 H new ATOM 0 HB3 SER A 40 2.975 -20.878 -12.987 1.00 52.20 H new ATOM 0 HG SER A 40 1.345 -20.861 -14.641 1.00 61.32 H new ATOM 614 N LEU A 41 3.077 -16.842 -12.557 1.00 71.53 N ATOM 615 CA LEU A 41 2.965 -15.448 -12.953 1.00 53.34 C ATOM 616 C LEU A 41 3.704 -15.213 -14.261 1.00 63.51 C ATOM 617 O LEU A 41 4.662 -15.923 -14.574 1.00 63.10 O ATOM 618 CB LEU A 41 3.523 -14.532 -11.861 1.00 31.40 C ATOM 619 CG LEU A 41 2.766 -14.563 -10.527 1.00 33.50 C ATOM 620 CD1 LEU A 41 3.453 -13.672 -9.503 1.00 32.22 C ATOM 621 CD2 LEU A 41 1.320 -14.127 -10.718 1.00 71.13 C ATOM 0 H LEU A 41 4.030 -17.152 -12.367 1.00 71.53 H new ATOM 0 HA LEU A 41 1.910 -15.214 -13.096 1.00 53.34 H new ATOM 0 HB2 LEU A 41 4.562 -14.806 -11.676 1.00 31.40 H new ATOM 0 HB3 LEU A 41 3.525 -13.508 -12.235 1.00 31.40 H new ATOM 0 HG LEU A 41 2.772 -15.588 -10.157 1.00 33.50 H new ATOM 0 HD11 LEU A 41 2.902 -13.706 -8.563 1.00 32.22 H new ATOM 0 HD12 LEU A 41 4.472 -14.024 -9.340 1.00 32.22 H new ATOM 0 HD13 LEU A 41 3.478 -12.647 -9.872 1.00 32.22 H new ATOM 0 HD21 LEU A 41 0.802 -14.156 -9.760 1.00 71.13 H new ATOM 0 HD22 LEU A 41 1.295 -13.111 -11.113 1.00 71.13 H new ATOM 0 HD23 LEU A 41 0.826 -14.801 -11.418 1.00 71.13 H new ATOM 633 N ASP A 42 3.252 -14.226 -15.019 1.00 62.55 N ATOM 634 CA ASP A 42 3.850 -13.911 -16.311 1.00 0.10 C ATOM 635 C ASP A 42 5.055 -12.990 -16.144 1.00 11.21 C ATOM 636 O ASP A 42 4.980 -11.961 -15.464 1.00 11.43 O ATOM 637 CB ASP A 42 2.817 -13.258 -17.229 1.00 21.24 C ATOM 638 CG ASP A 42 3.350 -13.029 -18.626 1.00 50.22 C ATOM 639 OD1 ASP A 42 3.433 -14.006 -19.401 1.00 62.21 O ATOM 640 OD2 ASP A 42 3.662 -11.873 -18.968 1.00 10.24 O ATOM 0 H ASP A 42 2.469 -13.625 -14.762 1.00 62.55 H new ATOM 0 HA ASP A 42 4.189 -14.843 -16.763 1.00 0.10 H new ATOM 0 HB2 ASP A 42 1.930 -13.889 -17.280 1.00 21.24 H new ATOM 0 HB3 ASP A 42 2.506 -12.305 -16.801 1.00 21.24 H new ATOM 645 N GLU A 43 6.164 -13.377 -16.758 1.00 23.32 N ATOM 646 CA GLU A 43 7.408 -12.627 -16.668 1.00 73.12 C ATOM 647 C GLU A 43 7.261 -11.243 -17.293 1.00 55.41 C ATOM 648 O GLU A 43 6.958 -11.112 -18.480 1.00 73.21 O ATOM 649 CB GLU A 43 8.547 -13.383 -17.366 1.00 55.21 C ATOM 650 CG GLU A 43 8.634 -14.860 -17.004 1.00 13.33 C ATOM 651 CD GLU A 43 7.832 -15.746 -17.941 1.00 13.24 C ATOM 652 OE1 GLU A 43 6.583 -15.705 -17.892 1.00 75.24 O ATOM 653 OE2 GLU A 43 8.446 -16.484 -18.736 1.00 34.30 O ATOM 0 H GLU A 43 6.227 -14.218 -17.331 1.00 23.32 H new ATOM 0 HA GLU A 43 7.647 -12.512 -15.611 1.00 73.12 H new ATOM 0 HB2 GLU A 43 8.420 -13.292 -18.445 1.00 55.21 H new ATOM 0 HB3 GLU A 43 9.493 -12.903 -17.115 1.00 55.21 H new ATOM 0 HG2 GLU A 43 9.678 -15.172 -17.022 1.00 13.33 H new ATOM 0 HG3 GLU A 43 8.276 -15.001 -15.984 1.00 13.33 H new ATOM 660 N GLY A 44 7.476 -10.217 -16.487 1.00 35.34 N ATOM 661 CA GLY A 44 7.428 -8.862 -16.986 1.00 44.03 C ATOM 662 C GLY A 44 6.192 -8.109 -16.541 1.00 31.33 C ATOM 663 O GLY A 44 6.079 -6.906 -16.780 1.00 44.34 O ATOM 0 H GLY A 44 7.684 -10.300 -15.492 1.00 35.34 H new ATOM 0 HA2 GLY A 44 8.315 -8.325 -16.648 1.00 44.03 H new ATOM 0 HA3 GLY A 44 7.462 -8.881 -18.075 1.00 44.03 H new ATOM 667 N GLN A 45 5.258 -8.797 -15.897 1.00 15.22 N ATOM 668 CA GLN A 45 4.036 -8.142 -15.457 1.00 23.33 C ATOM 669 C GLN A 45 4.228 -7.513 -14.084 1.00 72.32 C ATOM 670 O GLN A 45 5.066 -7.959 -13.291 1.00 21.54 O ATOM 671 CB GLN A 45 2.858 -9.119 -15.429 1.00 33.13 C ATOM 672 CG GLN A 45 2.856 -10.065 -14.241 1.00 65.14 C ATOM 673 CD GLN A 45 1.627 -10.948 -14.217 1.00 2.33 C ATOM 674 OE1 GLN A 45 1.752 -12.124 -13.628 1.00 74.02 O flip ATOM 675 NE2 GLN A 45 0.570 -10.571 -14.713 1.00 44.31 N flip ATOM 0 H GLN A 45 5.321 -9.790 -15.671 1.00 15.22 H new ATOM 0 HA GLN A 45 3.807 -7.356 -16.176 1.00 23.33 H new ATOM 0 HB2 GLN A 45 1.929 -8.549 -15.426 1.00 33.13 H new ATOM 0 HB3 GLN A 45 2.868 -9.707 -16.347 1.00 33.13 H new ATOM 0 HG2 GLN A 45 3.749 -10.689 -14.274 1.00 65.14 H new ATOM 0 HG3 GLN A 45 2.904 -9.487 -13.318 1.00 65.14 H new ATOM 0 HE21 GLN A 45 0.514 -9.655 -15.159 1.00 44.31 H new ATOM 0 HE22 GLN A 45 -0.253 -11.173 -14.679 1.00 44.31 H new ATOM 684 N ALA A 46 3.457 -6.472 -13.816 1.00 74.54 N ATOM 685 CA ALA A 46 3.510 -5.790 -12.538 1.00 32.34 C ATOM 686 C ALA A 46 2.427 -6.322 -11.612 1.00 31.52 C ATOM 687 O ALA A 46 1.303 -6.589 -12.044 1.00 32.42 O ATOM 688 CB ALA A 46 3.353 -4.293 -12.737 1.00 45.24 C ATOM 0 H ALA A 46 2.783 -6.080 -14.474 1.00 74.54 H new ATOM 0 HA ALA A 46 4.480 -5.979 -12.078 1.00 32.34 H new ATOM 0 HB1 ALA A 46 3.394 -3.791 -11.770 1.00 45.24 H new ATOM 0 HB2 ALA A 46 4.158 -3.924 -13.372 1.00 45.24 H new ATOM 0 HB3 ALA A 46 2.393 -4.088 -13.212 1.00 45.24 H new ATOM 694 N VAL A 47 2.771 -6.494 -10.346 1.00 73.00 N ATOM 695 CA VAL A 47 1.828 -6.998 -9.361 1.00 44.13 C ATOM 696 C VAL A 47 1.895 -6.179 -8.079 1.00 2.04 C ATOM 697 O VAL A 47 2.830 -5.404 -7.868 1.00 1.11 O ATOM 698 CB VAL A 47 2.078 -8.488 -9.017 1.00 22.33 C ATOM 699 CG1 VAL A 47 1.800 -9.379 -10.219 1.00 3.43 C ATOM 700 CG2 VAL A 47 3.497 -8.698 -8.504 1.00 23.01 C ATOM 0 H VAL A 47 3.699 -6.291 -9.975 1.00 73.00 H new ATOM 0 HA VAL A 47 0.838 -6.909 -9.809 1.00 44.13 H new ATOM 0 HB VAL A 47 1.387 -8.768 -8.222 1.00 22.33 H new ATOM 0 HG11 VAL A 47 1.983 -10.419 -9.951 1.00 3.43 H new ATOM 0 HG12 VAL A 47 0.761 -9.261 -10.527 1.00 3.43 H new ATOM 0 HG13 VAL A 47 2.456 -9.095 -11.042 1.00 3.43 H new ATOM 0 HG21 VAL A 47 3.647 -9.752 -8.270 1.00 23.01 H new ATOM 0 HG22 VAL A 47 4.210 -8.392 -9.270 1.00 23.01 H new ATOM 0 HG23 VAL A 47 3.651 -8.101 -7.605 1.00 23.01 H new ATOM 710 N THR A 48 0.892 -6.339 -7.238 1.00 65.42 N ATOM 711 CA THR A 48 0.876 -5.697 -5.939 1.00 22.25 C ATOM 712 C THR A 48 0.687 -6.757 -4.866 1.00 53.23 C ATOM 713 O THR A 48 -0.139 -7.653 -5.021 1.00 5.22 O ATOM 714 CB THR A 48 -0.257 -4.658 -5.853 1.00 72.43 C ATOM 715 OG1 THR A 48 -0.194 -3.788 -6.991 1.00 44.52 O ATOM 716 CG2 THR A 48 -0.151 -3.832 -4.578 1.00 14.33 C ATOM 0 H THR A 48 0.072 -6.913 -7.434 1.00 65.42 H new ATOM 0 HA THR A 48 1.823 -5.178 -5.789 1.00 22.25 H new ATOM 0 HB THR A 48 -1.209 -5.189 -5.839 1.00 72.43 H new ATOM 0 HG1 THR A 48 -0.916 -3.127 -6.938 1.00 44.52 H new ATOM 0 HG21 THR A 48 -0.964 -3.107 -4.545 1.00 14.33 H new ATOM 0 HG22 THR A 48 -0.217 -4.490 -3.712 1.00 14.33 H new ATOM 0 HG23 THR A 48 0.804 -3.307 -4.563 1.00 14.33 H new ATOM 724 N PHE A 49 1.461 -6.677 -3.799 1.00 34.32 N ATOM 725 CA PHE A 49 1.422 -7.696 -2.765 1.00 21.24 C ATOM 726 C PHE A 49 1.668 -7.094 -1.392 1.00 42.05 C ATOM 727 O PHE A 49 2.028 -5.921 -1.271 1.00 62.52 O ATOM 728 CB PHE A 49 2.461 -8.790 -3.058 1.00 51.44 C ATOM 729 CG PHE A 49 3.866 -8.276 -3.230 1.00 61.32 C ATOM 730 CD1 PHE A 49 4.330 -7.896 -4.480 1.00 23.05 C ATOM 731 CD2 PHE A 49 4.723 -8.175 -2.144 1.00 2.43 C ATOM 732 CE1 PHE A 49 5.618 -7.424 -4.644 1.00 72.02 C ATOM 733 CE2 PHE A 49 6.013 -7.705 -2.302 1.00 23.40 C ATOM 734 CZ PHE A 49 6.461 -7.328 -3.553 1.00 51.22 C ATOM 0 H PHE A 49 2.122 -5.920 -3.626 1.00 34.32 H new ATOM 0 HA PHE A 49 0.427 -8.140 -2.766 1.00 21.24 H new ATOM 0 HB2 PHE A 49 2.448 -9.515 -2.244 1.00 51.44 H new ATOM 0 HB3 PHE A 49 2.167 -9.322 -3.963 1.00 51.44 H new ATOM 0 HD1 PHE A 49 3.676 -7.970 -5.336 1.00 23.05 H new ATOM 0 HD2 PHE A 49 4.378 -8.467 -1.163 1.00 2.43 H new ATOM 0 HE1 PHE A 49 5.966 -7.130 -5.623 1.00 72.02 H new ATOM 0 HE2 PHE A 49 6.670 -7.633 -1.448 1.00 23.40 H new ATOM 0 HZ PHE A 49 7.468 -6.959 -3.678 1.00 51.22 H new ATOM 744 N ASP A 50 1.452 -7.897 -0.364 1.00 15.34 N ATOM 745 CA ASP A 50 1.759 -7.493 1.002 1.00 73.42 C ATOM 746 C ASP A 50 3.051 -8.164 1.451 1.00 45.13 C ATOM 747 O ASP A 50 3.097 -9.377 1.653 1.00 31.41 O ATOM 748 CB ASP A 50 0.612 -7.854 1.953 1.00 72.04 C ATOM 749 CG ASP A 50 0.874 -7.414 3.383 1.00 60.35 C ATOM 750 OD1 ASP A 50 1.305 -6.259 3.586 1.00 51.32 O ATOM 751 OD2 ASP A 50 0.613 -8.206 4.317 1.00 32.11 O ATOM 0 H ASP A 50 1.064 -8.837 -0.448 1.00 15.34 H new ATOM 0 HA ASP A 50 1.885 -6.411 1.027 1.00 73.42 H new ATOM 0 HB2 ASP A 50 -0.308 -7.390 1.598 1.00 72.04 H new ATOM 0 HB3 ASP A 50 0.454 -8.932 1.932 1.00 72.04 H new ATOM 756 N VAL A 51 4.107 -7.380 1.598 1.00 1.44 N ATOM 757 CA VAL A 51 5.419 -7.940 1.880 1.00 15.51 C ATOM 758 C VAL A 51 5.512 -8.432 3.320 1.00 41.31 C ATOM 759 O VAL A 51 5.061 -7.766 4.257 1.00 13.31 O ATOM 760 CB VAL A 51 6.554 -6.922 1.597 1.00 42.12 C ATOM 761 CG1 VAL A 51 6.526 -5.765 2.589 1.00 53.14 C ATOM 762 CG2 VAL A 51 7.913 -7.605 1.607 1.00 1.12 C ATOM 0 H VAL A 51 4.083 -6.363 1.528 1.00 1.44 H new ATOM 0 HA VAL A 51 5.548 -8.789 1.209 1.00 15.51 H new ATOM 0 HB VAL A 51 6.384 -6.511 0.602 1.00 42.12 H new ATOM 0 HG11 VAL A 51 7.335 -5.071 2.361 1.00 53.14 H new ATOM 0 HG12 VAL A 51 5.571 -5.246 2.515 1.00 53.14 H new ATOM 0 HG13 VAL A 51 6.653 -6.150 3.601 1.00 53.14 H new ATOM 0 HG21 VAL A 51 8.692 -6.869 1.406 1.00 1.12 H new ATOM 0 HG22 VAL A 51 8.085 -8.058 2.583 1.00 1.12 H new ATOM 0 HG23 VAL A 51 7.937 -8.378 0.839 1.00 1.12 H new ATOM 772 N GLU A 52 6.066 -9.623 3.479 1.00 71.32 N ATOM 773 CA GLU A 52 6.344 -10.165 4.793 1.00 52.45 C ATOM 774 C GLU A 52 7.827 -10.479 4.898 1.00 73.34 C ATOM 775 O GLU A 52 8.481 -10.774 3.895 1.00 40.44 O ATOM 776 CB GLU A 52 5.512 -11.422 5.068 1.00 13.43 C ATOM 777 CG GLU A 52 4.010 -11.179 5.075 1.00 73.14 C ATOM 778 CD GLU A 52 3.253 -12.258 5.822 1.00 42.21 C ATOM 779 OE1 GLU A 52 3.097 -12.126 7.056 1.00 44.12 O ATOM 780 OE2 GLU A 52 2.804 -13.240 5.193 1.00 71.54 O ATOM 0 H GLU A 52 6.332 -10.234 2.707 1.00 71.32 H new ATOM 0 HA GLU A 52 6.070 -9.422 5.542 1.00 52.45 H new ATOM 0 HB2 GLU A 52 5.745 -12.172 4.312 1.00 13.43 H new ATOM 0 HB3 GLU A 52 5.807 -11.837 6.032 1.00 13.43 H new ATOM 0 HG2 GLU A 52 3.804 -10.211 5.532 1.00 73.14 H new ATOM 0 HG3 GLU A 52 3.648 -11.130 4.048 1.00 73.14 H new ATOM 787 N GLU A 53 8.357 -10.404 6.103 1.00 13.00 N ATOM 788 CA GLU A 53 9.765 -10.653 6.320 1.00 71.52 C ATOM 789 C GLU A 53 10.039 -12.144 6.360 1.00 21.34 C ATOM 790 O GLU A 53 9.365 -12.894 7.072 1.00 33.11 O ATOM 791 CB GLU A 53 10.238 -10.002 7.617 1.00 64.43 C ATOM 792 CG GLU A 53 10.110 -8.491 7.628 1.00 21.02 C ATOM 793 CD GLU A 53 10.761 -7.878 8.844 1.00 3.15 C ATOM 794 OE1 GLU A 53 11.997 -7.708 8.837 1.00 11.41 O ATOM 795 OE2 GLU A 53 10.046 -7.573 9.819 1.00 10.13 O ATOM 0 H GLU A 53 7.832 -10.172 6.946 1.00 13.00 H new ATOM 0 HA GLU A 53 10.317 -10.213 5.490 1.00 71.52 H new ATOM 0 HB2 GLU A 53 9.664 -10.412 8.448 1.00 64.43 H new ATOM 0 HB3 GLU A 53 11.281 -10.270 7.787 1.00 64.43 H new ATOM 0 HG2 GLU A 53 10.567 -8.082 6.727 1.00 21.02 H new ATOM 0 HG3 GLU A 53 9.056 -8.216 7.604 1.00 21.02 H new ATOM 802 N GLY A 54 11.010 -12.567 5.576 1.00 53.54 N ATOM 803 CA GLY A 54 11.434 -13.946 5.598 1.00 41.11 C ATOM 804 C GLY A 54 12.620 -14.132 6.515 1.00 63.40 C ATOM 805 O GLY A 54 13.107 -13.164 7.102 1.00 21.11 O ATOM 0 H GLY A 54 11.517 -11.975 4.918 1.00 53.54 H new ATOM 0 HA2 GLY A 54 10.610 -14.578 5.930 1.00 41.11 H new ATOM 0 HA3 GLY A 54 11.696 -14.266 4.589 1.00 41.11 H new ATOM 809 N GLN A 55 13.097 -15.358 6.636 1.00 42.35 N ATOM 810 CA GLN A 55 14.211 -15.647 7.526 1.00 64.43 C ATOM 811 C GLN A 55 15.525 -15.106 6.966 1.00 74.24 C ATOM 812 O GLN A 55 16.369 -14.616 7.717 1.00 51.40 O ATOM 813 CB GLN A 55 14.323 -17.152 7.781 1.00 24.13 C ATOM 814 CG GLN A 55 13.091 -17.745 8.448 1.00 23.13 C ATOM 815 CD GLN A 55 13.317 -19.165 8.929 1.00 5.22 C ATOM 816 OE1 GLN A 55 13.085 -20.130 8.201 1.00 45.14 O ATOM 817 NE2 GLN A 55 13.766 -19.300 10.167 1.00 0.44 N ATOM 0 H GLN A 55 12.734 -16.167 6.132 1.00 42.35 H new ATOM 0 HA GLN A 55 14.015 -15.145 8.473 1.00 64.43 H new ATOM 0 HB2 GLN A 55 14.495 -17.662 6.833 1.00 24.13 H new ATOM 0 HB3 GLN A 55 15.194 -17.343 8.408 1.00 24.13 H new ATOM 0 HG2 GLN A 55 12.803 -17.120 9.293 1.00 23.13 H new ATOM 0 HG3 GLN A 55 12.259 -17.732 7.744 1.00 23.13 H new ATOM 0 HE21 GLN A 55 13.946 -18.474 10.737 1.00 0.44 H new ATOM 0 HE22 GLN A 55 13.932 -20.230 10.551 1.00 0.44 H new ATOM 826 N ARG A 56 15.700 -15.180 5.649 1.00 34.23 N ATOM 827 CA ARG A 56 16.945 -14.719 5.038 1.00 22.22 C ATOM 828 C ARG A 56 16.684 -13.826 3.829 1.00 23.43 C ATOM 829 O ARG A 56 17.606 -13.503 3.079 1.00 70.41 O ATOM 830 CB ARG A 56 17.823 -15.900 4.613 1.00 1.31 C ATOM 831 CG ARG A 56 18.094 -16.901 5.724 1.00 21.53 C ATOM 832 CD ARG A 56 19.251 -17.824 5.374 1.00 54.11 C ATOM 833 NE ARG A 56 19.180 -18.314 3.997 1.00 55.11 N ATOM 834 CZ ARG A 56 19.008 -19.590 3.659 1.00 72.31 C ATOM 835 NH1 ARG A 56 18.798 -20.510 4.594 1.00 25.04 N ATOM 836 NH2 ARG A 56 19.031 -19.939 2.379 1.00 60.34 N ATOM 0 H ARG A 56 15.010 -15.548 4.994 1.00 34.23 H new ATOM 0 HA ARG A 56 17.468 -14.136 5.796 1.00 22.22 H new ATOM 0 HB2 ARG A 56 17.342 -16.416 3.782 1.00 1.31 H new ATOM 0 HB3 ARG A 56 18.774 -15.517 4.243 1.00 1.31 H new ATOM 0 HG2 ARG A 56 18.319 -16.368 6.648 1.00 21.53 H new ATOM 0 HG3 ARG A 56 17.198 -17.493 5.908 1.00 21.53 H new ATOM 0 HD2 ARG A 56 20.192 -17.293 5.519 1.00 54.11 H new ATOM 0 HD3 ARG A 56 19.255 -18.672 6.058 1.00 54.11 H new ATOM 0 HE ARG A 56 19.268 -17.631 3.245 1.00 55.11 H new ATOM 0 HH11 ARG A 56 18.768 -20.240 5.577 1.00 25.04 H new ATOM 0 HH12 ARG A 56 18.667 -21.486 4.329 1.00 25.04 H new ATOM 0 HH21 ARG A 56 19.180 -19.231 1.660 1.00 60.34 H new ATOM 0 HH22 ARG A 56 18.900 -20.915 2.114 1.00 60.34 H new ATOM 850 N GLY A 57 15.440 -13.420 3.640 1.00 31.12 N ATOM 851 CA GLY A 57 15.119 -12.573 2.511 1.00 13.42 C ATOM 852 C GLY A 57 13.664 -12.171 2.483 1.00 20.21 C ATOM 853 O GLY A 57 12.832 -12.819 3.120 1.00 15.24 O ATOM 0 H GLY A 57 14.652 -13.659 4.242 1.00 31.12 H new ATOM 0 HA2 GLY A 57 15.739 -11.677 2.545 1.00 13.42 H new ATOM 0 HA3 GLY A 57 15.366 -13.096 1.587 1.00 13.42 H new ATOM 857 N PRO A 58 13.329 -11.097 1.751 1.00 11.32 N ATOM 858 CA PRO A 58 11.956 -10.605 1.637 1.00 44.34 C ATOM 859 C PRO A 58 11.085 -11.535 0.802 1.00 10.13 C ATOM 860 O PRO A 58 11.436 -11.888 -0.328 1.00 12.04 O ATOM 861 CB PRO A 58 12.103 -9.244 0.935 1.00 44.21 C ATOM 862 CG PRO A 58 13.567 -8.947 0.927 1.00 14.00 C ATOM 863 CD PRO A 58 14.263 -10.275 0.973 1.00 52.43 C ATOM 0 HA PRO A 58 11.470 -10.540 2.611 1.00 44.34 H new ATOM 0 HB2 PRO A 58 11.706 -9.282 -0.079 1.00 44.21 H new ATOM 0 HB3 PRO A 58 11.549 -8.469 1.465 1.00 44.21 H new ATOM 0 HG2 PRO A 58 13.847 -8.392 0.032 1.00 14.00 H new ATOM 0 HG3 PRO A 58 13.844 -8.332 1.783 1.00 14.00 H new ATOM 0 HD2 PRO A 58 14.427 -10.682 -0.025 1.00 52.43 H new ATOM 0 HD3 PRO A 58 15.239 -10.205 1.453 1.00 52.43 H new ATOM 871 N GLN A 59 9.949 -11.926 1.353 1.00 44.12 N ATOM 872 CA GLN A 59 9.049 -12.828 0.657 1.00 62.42 C ATOM 873 C GLN A 59 7.768 -12.113 0.258 1.00 74.24 C ATOM 874 O GLN A 59 7.219 -11.313 1.024 1.00 72.12 O ATOM 875 CB GLN A 59 8.737 -14.052 1.520 1.00 60.13 C ATOM 876 CG GLN A 59 8.229 -13.715 2.913 1.00 2.14 C ATOM 877 CD GLN A 59 7.940 -14.951 3.741 1.00 5.04 C ATOM 878 OE1 GLN A 59 7.562 -15.993 3.209 1.00 2.00 O ATOM 879 NE2 GLN A 59 8.126 -14.850 5.049 1.00 24.33 N ATOM 0 H GLN A 59 9.629 -11.634 2.277 1.00 44.12 H new ATOM 0 HA GLN A 59 9.546 -13.167 -0.252 1.00 62.42 H new ATOM 0 HB2 GLN A 59 7.991 -14.662 1.010 1.00 60.13 H new ATOM 0 HB3 GLN A 59 9.638 -14.659 1.610 1.00 60.13 H new ATOM 0 HG2 GLN A 59 8.969 -13.102 3.427 1.00 2.14 H new ATOM 0 HG3 GLN A 59 7.322 -13.117 2.830 1.00 2.14 H new ATOM 0 HE21 GLN A 59 8.441 -13.968 5.453 1.00 24.33 H new ATOM 0 HE22 GLN A 59 7.955 -15.655 5.652 1.00 24.33 H new ATOM 888 N ALA A 60 7.307 -12.391 -0.948 1.00 11.20 N ATOM 889 CA ALA A 60 6.078 -11.801 -1.444 1.00 11.22 C ATOM 890 C ALA A 60 4.885 -12.633 -1.009 1.00 22.45 C ATOM 891 O ALA A 60 4.740 -13.789 -1.415 1.00 21.50 O ATOM 892 CB ALA A 60 6.115 -11.679 -2.959 1.00 32.55 C ATOM 0 H ALA A 60 7.767 -13.023 -1.603 1.00 11.20 H new ATOM 0 HA ALA A 60 5.980 -10.800 -1.023 1.00 11.22 H new ATOM 0 HB1 ALA A 60 5.184 -11.234 -3.311 1.00 32.55 H new ATOM 0 HB2 ALA A 60 6.953 -11.047 -3.253 1.00 32.55 H new ATOM 0 HB3 ALA A 60 6.234 -12.668 -3.401 1.00 32.55 H new ATOM 898 N ALA A 61 4.048 -12.045 -0.174 1.00 43.41 N ATOM 899 CA ALA A 61 2.857 -12.713 0.311 1.00 14.35 C ATOM 900 C ALA A 61 1.628 -11.917 -0.088 1.00 34.12 C ATOM 901 O ALA A 61 1.723 -10.711 -0.299 1.00 43.34 O ATOM 902 CB ALA A 61 2.924 -12.886 1.820 1.00 64.32 C ATOM 0 H ALA A 61 4.174 -11.098 0.184 1.00 43.41 H new ATOM 0 HA ALA A 61 2.793 -13.704 -0.138 1.00 14.35 H new ATOM 0 HB1 ALA A 61 2.022 -13.389 2.169 1.00 64.32 H new ATOM 0 HB2 ALA A 61 3.797 -13.485 2.079 1.00 64.32 H new ATOM 0 HB3 ALA A 61 3.001 -11.908 2.295 1.00 64.32 H new ATOM 908 N ASN A 62 0.488 -12.591 -0.191 1.00 51.14 N ATOM 909 CA ASN A 62 -0.767 -11.949 -0.590 1.00 73.41 C ATOM 910 C ASN A 62 -0.580 -11.161 -1.877 1.00 71.23 C ATOM 911 O ASN A 62 -0.452 -9.932 -1.857 1.00 70.41 O ATOM 912 CB ASN A 62 -1.292 -11.020 0.511 1.00 41.45 C ATOM 913 CG ASN A 62 -1.459 -11.731 1.835 1.00 74.24 C ATOM 914 OD1 ASN A 62 -2.511 -12.301 2.121 1.00 34.24 O ATOM 915 ND2 ASN A 62 -0.424 -11.691 2.657 1.00 64.33 N ATOM 0 H ASN A 62 0.404 -13.590 -0.003 1.00 51.14 H new ATOM 0 HA ASN A 62 -1.500 -12.738 -0.756 1.00 73.41 H new ATOM 0 HB2 ASN A 62 -0.604 -10.184 0.635 1.00 41.45 H new ATOM 0 HB3 ASN A 62 -2.250 -10.602 0.203 1.00 41.45 H new ATOM 0 HD21 ASN A 62 -0.479 -12.144 3.569 1.00 64.33 H new ATOM 0 HD22 ASN A 62 0.430 -11.207 2.379 1.00 64.33 H new ATOM 922 N VAL A 63 -0.524 -11.876 -2.987 1.00 4.45 N ATOM 923 CA VAL A 63 -0.306 -11.256 -4.282 1.00 72.50 C ATOM 924 C VAL A 63 -1.635 -10.953 -4.965 1.00 53.03 C ATOM 925 O VAL A 63 -2.566 -11.754 -4.915 1.00 33.02 O ATOM 926 CB VAL A 63 0.553 -12.157 -5.197 1.00 34.42 C ATOM 927 CG1 VAL A 63 0.849 -11.472 -6.525 1.00 73.45 C ATOM 928 CG2 VAL A 63 1.847 -12.543 -4.501 1.00 24.14 C ATOM 0 H VAL A 63 -0.627 -12.890 -3.017 1.00 4.45 H new ATOM 0 HA VAL A 63 0.230 -10.322 -4.111 1.00 72.50 H new ATOM 0 HB VAL A 63 -0.017 -13.063 -5.405 1.00 34.42 H new ATOM 0 HG11 VAL A 63 1.455 -12.131 -7.147 1.00 73.45 H new ATOM 0 HG12 VAL A 63 -0.088 -11.250 -7.037 1.00 73.45 H new ATOM 0 HG13 VAL A 63 1.392 -10.544 -6.343 1.00 73.45 H new ATOM 0 HG21 VAL A 63 2.439 -13.178 -5.160 1.00 24.14 H new ATOM 0 HG22 VAL A 63 2.412 -11.643 -4.259 1.00 24.14 H new ATOM 0 HG23 VAL A 63 1.619 -13.086 -3.584 1.00 24.14 H new ATOM 938 N GLN A 64 -1.720 -9.785 -5.581 1.00 11.50 N ATOM 939 CA GLN A 64 -2.912 -9.381 -6.302 1.00 22.34 C ATOM 940 C GLN A 64 -2.518 -8.772 -7.647 1.00 33.22 C ATOM 941 O GLN A 64 -1.469 -8.132 -7.762 1.00 21.41 O ATOM 942 CB GLN A 64 -3.706 -8.380 -5.459 1.00 21.14 C ATOM 943 CG GLN A 64 -5.099 -8.088 -5.989 1.00 20.44 C ATOM 944 CD GLN A 64 -5.904 -7.218 -5.043 1.00 2.02 C ATOM 945 OE1 GLN A 64 -6.591 -7.722 -4.152 1.00 53.54 O ATOM 946 NE2 GLN A 64 -5.837 -5.910 -5.234 1.00 51.13 N ATOM 0 H GLN A 64 -0.969 -9.095 -5.595 1.00 11.50 H new ATOM 0 HA GLN A 64 -3.542 -10.250 -6.490 1.00 22.34 H new ATOM 0 HB2 GLN A 64 -3.789 -8.764 -4.442 1.00 21.14 H new ATOM 0 HB3 GLN A 64 -3.147 -7.446 -5.403 1.00 21.14 H new ATOM 0 HG2 GLN A 64 -5.021 -7.593 -6.957 1.00 20.44 H new ATOM 0 HG3 GLN A 64 -5.627 -9.027 -6.153 1.00 20.44 H new ATOM 0 HE21 GLN A 64 -5.256 -5.533 -5.983 1.00 51.13 H new ATOM 0 HE22 GLN A 64 -6.366 -5.279 -4.632 1.00 51.13 H new ATOM 955 N LYS A 65 -3.344 -8.991 -8.663 1.00 61.35 N ATOM 956 CA LYS A 65 -3.071 -8.472 -9.997 1.00 10.41 C ATOM 957 C LYS A 65 -3.142 -6.948 -9.990 1.00 75.01 C ATOM 958 O LYS A 65 -4.130 -6.373 -9.543 1.00 62.13 O ATOM 959 CB LYS A 65 -4.081 -9.045 -10.996 1.00 15.15 C ATOM 960 CG LYS A 65 -3.752 -8.761 -12.456 1.00 64.12 C ATOM 961 CD LYS A 65 -2.403 -9.350 -12.846 1.00 73.42 C ATOM 962 CE LYS A 65 -2.242 -9.459 -14.356 1.00 24.24 C ATOM 963 NZ LYS A 65 -2.322 -8.140 -15.037 1.00 73.53 N ATOM 0 H LYS A 65 -4.210 -9.525 -8.588 1.00 61.35 H new ATOM 0 HA LYS A 65 -2.068 -8.774 -10.298 1.00 10.41 H new ATOM 0 HB2 LYS A 65 -4.143 -10.124 -10.853 1.00 15.15 H new ATOM 0 HB3 LYS A 65 -5.067 -8.637 -10.772 1.00 15.15 H new ATOM 0 HG2 LYS A 65 -4.531 -9.178 -13.094 1.00 64.12 H new ATOM 0 HG3 LYS A 65 -3.744 -7.684 -12.626 1.00 64.12 H new ATOM 0 HD2 LYS A 65 -1.605 -8.728 -12.441 1.00 73.42 H new ATOM 0 HD3 LYS A 65 -2.296 -10.338 -12.398 1.00 73.42 H new ATOM 0 HE2 LYS A 65 -1.282 -9.923 -14.583 1.00 24.24 H new ATOM 0 HE3 LYS A 65 -3.015 -10.116 -14.753 1.00 24.24 H new ATOM 0 HZ1 LYS A 65 -2.156 -8.265 -16.056 1.00 73.53 H new ATOM 0 HZ2 LYS A 65 -3.266 -7.729 -14.888 1.00 73.53 H new ATOM 0 HZ3 LYS A 65 -1.601 -7.502 -14.644 1.00 73.53 H new ATOM 977 N ALA A 66 -2.087 -6.302 -10.463 1.00 21.11 N ATOM 978 CA ALA A 66 -2.031 -4.850 -10.476 1.00 12.43 C ATOM 979 C ALA A 66 -2.786 -4.289 -11.674 1.00 52.34 C ATOM 980 O ALA A 66 -3.876 -3.714 -11.475 1.00 2.41 O ATOM 981 CB ALA A 66 -0.587 -4.378 -10.485 1.00 13.02 C ATOM 982 OXT ALA A 66 -2.288 -4.429 -12.810 1.00 0.00 O ATOM 0 H ALA A 66 -1.259 -6.761 -10.843 1.00 21.11 H new ATOM 0 HA ALA A 66 -2.512 -4.480 -9.571 1.00 12.43 H new ATOM 0 HB1 ALA A 66 -0.560 -3.288 -10.495 1.00 13.02 H new ATOM 0 HB2 ALA A 66 -0.079 -4.745 -9.594 1.00 13.02 H new ATOM 0 HB3 ALA A 66 -0.085 -4.761 -11.373 1.00 13.02 H new TER 988 ALA A 66