USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 594 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0557 USER MOD Single : A 4 GLN : amide:sc= 0.257 X(o=0.26,f=0) USER MOD Single : A 16 ASN :FLIP amide:sc= -7.03! C(o=-8.3!,f=-7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 81:sc= -0.471 USER MOD Single : A 33 THR OG1 : rot -150:sc= -0.274 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.354 USER MOD Single : A 43 MET CE :methyl -162:sc= -4.49! (180deg=-4.76!) USER MOD Single : A 57 LYS NZ :NH3+ 157:sc= 1.32 (180deg=1.19) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= -0.651 K(o=-0.65,f=-1.5!) USER MOD Single : A 67 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.12) USER MOD Single : A 68 THR OG1 : rot -75:sc= 1.46 USER MOD Single : A 73 THR OG1 : rot 77:sc= 0.215 USER MOD Single : A 74 LYS NZ :NH3+ -170:sc=-0.00823 (180deg=-0.133) USER MOD Single : A 75 TYR OH : rot 40:sc= 0.986 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN :FLIP amide:sc= -0.381 F(o=-2.7,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 10.655 -8.476 0.035 1.00 0.54 N ATOM 24 CA THR A 3 10.194 -8.489 -1.334 1.00 0.48 C ATOM 25 C THR A 3 8.677 -8.250 -1.368 1.00 0.35 C ATOM 26 O THR A 3 8.052 -8.079 -0.310 1.00 0.35 O ATOM 27 CB THR A 3 10.563 -9.848 -2.044 1.00 0.59 C ATOM 28 OG1 THR A 3 10.150 -9.864 -3.419 1.00 0.66 O ATOM 29 CG2 THR A 3 9.941 -11.034 -1.320 1.00 0.66 C ATOM 0 HA THR A 3 10.693 -7.688 -1.880 1.00 0.48 H new ATOM 0 HB THR A 3 11.649 -9.932 -2.007 1.00 0.59 H new ATOM 0 HG1 THR A 3 10.397 -10.721 -3.825 1.00 0.66 H new ATOM 0 HG21 THR A 3 10.213 -11.957 -1.833 1.00 0.66 H new ATOM 0 HG22 THR A 3 10.308 -11.067 -0.294 1.00 0.66 H new ATOM 0 HG23 THR A 3 8.856 -10.928 -1.314 1.00 0.66 H new ATOM 37 N GLN A 4 8.107 -8.280 -2.570 1.00 0.32 N ATOM 38 CA GLN A 4 6.675 -8.099 -2.837 1.00 0.28 C ATOM 39 C GLN A 4 5.834 -9.061 -2.038 1.00 0.27 C ATOM 40 O GLN A 4 4.735 -8.700 -1.595 1.00 0.26 O ATOM 41 CB GLN A 4 6.396 -8.265 -4.346 1.00 0.33 C ATOM 42 CG GLN A 4 4.938 -8.056 -4.777 1.00 0.37 C ATOM 43 CD GLN A 4 4.110 -9.328 -4.937 1.00 0.39 C ATOM 44 OE1 GLN A 4 4.072 -9.917 -6.010 1.00 0.74 O ATOM 45 NE2 GLN A 4 3.438 -9.745 -3.898 1.00 0.48 N ATOM 0 H GLN A 4 8.648 -8.437 -3.421 1.00 0.32 H new ATOM 0 HA GLN A 4 6.400 -7.090 -2.529 1.00 0.28 H new ATOM 0 HB2 GLN A 4 7.022 -7.560 -4.893 1.00 0.33 H new ATOM 0 HB3 GLN A 4 6.705 -9.266 -4.647 1.00 0.33 H new ATOM 0 HG2 GLN A 4 4.449 -7.415 -4.043 1.00 0.37 H new ATOM 0 HG3 GLN A 4 4.931 -7.518 -5.725 1.00 0.37 H new ATOM 0 HE21 GLN A 4 3.490 -9.233 -3.018 1.00 0.48 H new ATOM 0 HE22 GLN A 4 2.861 -10.583 -3.967 1.00 0.48 H new ATOM 54 N GLU A 5 6.348 -10.269 -1.857 1.00 0.33 N ATOM 55 CA GLU A 5 5.678 -11.315 -1.094 1.00 0.40 C ATOM 56 C GLU A 5 5.289 -10.799 0.287 1.00 0.39 C ATOM 57 O GLU A 5 4.152 -10.920 0.699 1.00 0.55 O ATOM 58 CB GLU A 5 6.602 -12.510 -0.942 1.00 0.57 C ATOM 59 CG GLU A 5 7.045 -13.145 -2.245 1.00 0.85 C ATOM 60 CD GLU A 5 5.920 -13.790 -3.002 1.00 1.88 C ATOM 61 OE1 GLU A 5 5.511 -14.925 -2.633 1.00 2.37 O ATOM 62 OE2 GLU A 5 5.444 -13.209 -3.997 1.00 2.66 O ATOM 0 H GLU A 5 7.250 -10.554 -2.239 1.00 0.33 H new ATOM 0 HA GLU A 5 4.776 -11.613 -1.629 1.00 0.40 H new ATOM 0 HB2 GLU A 5 7.487 -12.198 -0.388 1.00 0.57 H new ATOM 0 HB3 GLU A 5 6.098 -13.266 -0.339 1.00 0.57 H new ATOM 0 HG2 GLU A 5 7.508 -12.384 -2.873 1.00 0.85 H new ATOM 0 HG3 GLU A 5 7.809 -13.893 -2.035 1.00 0.85 H new ATOM 69 N GLU A 6 6.233 -10.164 0.948 1.00 0.36 N ATOM 70 CA GLU A 6 6.031 -9.617 2.281 1.00 0.42 C ATOM 71 C GLU A 6 5.136 -8.373 2.217 1.00 0.32 C ATOM 72 O GLU A 6 4.353 -8.100 3.133 1.00 0.37 O ATOM 73 CB GLU A 6 7.394 -9.235 2.877 1.00 0.55 C ATOM 74 CG GLU A 6 7.357 -8.733 4.321 1.00 0.82 C ATOM 75 CD GLU A 6 6.882 -9.778 5.309 1.00 1.75 C ATOM 76 OE1 GLU A 6 7.693 -10.589 5.782 1.00 2.05 O ATOM 77 OE2 GLU A 6 5.672 -9.827 5.604 1.00 2.73 O ATOM 0 H GLU A 6 7.170 -10.009 0.577 1.00 0.36 H new ATOM 0 HA GLU A 6 5.546 -10.367 2.906 1.00 0.42 H new ATOM 0 HB2 GLU A 6 8.050 -10.104 2.828 1.00 0.55 H new ATOM 0 HB3 GLU A 6 7.842 -8.462 2.252 1.00 0.55 H new ATOM 0 HG2 GLU A 6 8.354 -8.400 4.608 1.00 0.82 H new ATOM 0 HG3 GLU A 6 6.701 -7.864 4.379 1.00 0.82 H new ATOM 84 N ILE A 7 5.218 -7.655 1.112 1.00 0.21 N ATOM 85 CA ILE A 7 4.551 -6.391 0.995 1.00 0.16 C ATOM 86 C ILE A 7 3.067 -6.572 0.760 1.00 0.14 C ATOM 87 O ILE A 7 2.282 -6.273 1.620 1.00 0.18 O ATOM 88 CB ILE A 7 5.191 -5.595 -0.154 1.00 0.13 C ATOM 89 CG1 ILE A 7 6.644 -5.293 0.203 1.00 0.18 C ATOM 90 CG2 ILE A 7 4.422 -4.303 -0.426 1.00 0.17 C ATOM 91 CD1 ILE A 7 7.432 -4.697 -0.910 1.00 0.23 C ATOM 0 H ILE A 7 5.745 -7.935 0.285 1.00 0.21 H new ATOM 0 HA ILE A 7 4.664 -5.841 1.929 1.00 0.16 H new ATOM 0 HB ILE A 7 5.154 -6.192 -1.066 1.00 0.13 H new ATOM 0 HG12 ILE A 7 6.664 -4.612 1.053 1.00 0.18 H new ATOM 0 HG13 ILE A 7 7.128 -6.216 0.523 1.00 0.18 H new ATOM 0 HG21 ILE A 7 4.898 -3.761 -1.243 1.00 0.17 H new ATOM 0 HG22 ILE A 7 3.394 -4.542 -0.699 1.00 0.17 H new ATOM 0 HG23 ILE A 7 4.424 -3.683 0.470 1.00 0.17 H new ATOM 0 HD11 ILE A 7 8.453 -4.513 -0.575 1.00 0.23 H new ATOM 0 HD12 ILE A 7 7.446 -5.385 -1.755 1.00 0.23 H new ATOM 0 HD13 ILE A 7 6.975 -3.756 -1.216 1.00 0.23 H new ATOM 103 N VAL A 8 2.704 -7.106 -0.362 1.00 0.13 N ATOM 104 CA VAL A 8 1.300 -7.288 -0.709 1.00 0.15 C ATOM 105 C VAL A 8 0.550 -8.142 0.304 1.00 0.18 C ATOM 106 O VAL A 8 -0.588 -7.836 0.634 1.00 0.25 O ATOM 107 CB VAL A 8 1.135 -7.818 -2.152 1.00 0.18 C ATOM 108 CG1 VAL A 8 -0.327 -8.042 -2.520 1.00 0.27 C ATOM 109 CG2 VAL A 8 1.772 -6.853 -3.121 1.00 0.17 C ATOM 0 H VAL A 8 3.358 -7.433 -1.073 1.00 0.13 H new ATOM 0 HA VAL A 8 0.839 -6.301 -0.671 1.00 0.15 H new ATOM 0 HB VAL A 8 1.633 -8.786 -2.209 1.00 0.18 H new ATOM 0 HG11 VAL A 8 -0.392 -8.414 -3.542 1.00 0.27 H new ATOM 0 HG12 VAL A 8 -0.766 -8.772 -1.840 1.00 0.27 H new ATOM 0 HG13 VAL A 8 -0.870 -7.100 -2.442 1.00 0.27 H new ATOM 0 HG21 VAL A 8 1.655 -7.228 -4.138 1.00 0.17 H new ATOM 0 HG22 VAL A 8 1.289 -5.880 -3.035 1.00 0.17 H new ATOM 0 HG23 VAL A 8 2.833 -6.753 -2.891 1.00 0.17 H new ATOM 119 N ALA A 9 1.207 -9.139 0.854 1.00 0.18 N ATOM 120 CA ALA A 9 0.572 -9.981 1.841 1.00 0.22 C ATOM 121 C ALA A 9 0.261 -9.197 3.108 1.00 0.21 C ATOM 122 O ALA A 9 -0.803 -9.360 3.689 1.00 0.27 O ATOM 123 CB ALA A 9 1.431 -11.177 2.163 1.00 0.26 C ATOM 0 H ALA A 9 2.173 -9.385 0.636 1.00 0.18 H new ATOM 0 HA ALA A 9 -0.368 -10.336 1.418 1.00 0.22 H new ATOM 0 HB1 ALA A 9 0.930 -11.795 2.909 1.00 0.26 H new ATOM 0 HB2 ALA A 9 1.594 -11.762 1.258 1.00 0.26 H new ATOM 0 HB3 ALA A 9 2.390 -10.841 2.556 1.00 0.26 H new ATOM 129 N GLY A 10 1.160 -8.296 3.476 1.00 0.18 N ATOM 130 CA GLY A 10 1.010 -7.547 4.680 1.00 0.18 C ATOM 131 C GLY A 10 0.141 -6.352 4.485 1.00 0.15 C ATOM 132 O GLY A 10 -0.660 -6.008 5.352 1.00 0.16 O ATOM 0 H GLY A 10 2.001 -8.077 2.943 1.00 0.18 H new ATOM 0 HA2 GLY A 10 0.582 -8.185 5.454 1.00 0.18 H new ATOM 0 HA3 GLY A 10 1.990 -7.229 5.035 1.00 0.18 H new ATOM 136 N LEU A 11 0.272 -5.741 3.324 1.00 0.14 N ATOM 137 CA LEU A 11 -0.459 -4.569 2.966 1.00 0.13 C ATOM 138 C LEU A 11 -1.918 -4.918 2.892 1.00 0.14 C ATOM 139 O LEU A 11 -2.765 -4.164 3.361 1.00 0.16 O ATOM 140 CB LEU A 11 0.033 -4.061 1.621 1.00 0.13 C ATOM 141 CG LEU A 11 0.330 -2.566 1.521 1.00 0.15 C ATOM 142 CD1 LEU A 11 0.838 -2.223 0.136 1.00 0.18 C ATOM 143 CD2 LEU A 11 -0.892 -1.747 1.860 1.00 0.20 C ATOM 0 H LEU A 11 0.908 -6.063 2.595 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.312 -3.786 3.710 1.00 0.13 H new ATOM 0 HB2 LEU A 11 0.940 -4.607 1.362 1.00 0.13 H new ATOM 0 HB3 LEU A 11 -0.715 -4.311 0.868 1.00 0.13 H new ATOM 0 HG LEU A 11 1.106 -2.322 2.246 1.00 0.15 H new ATOM 0 HD11 LEU A 11 1.046 -1.154 0.079 1.00 0.18 H new ATOM 0 HD12 LEU A 11 1.752 -2.782 -0.065 1.00 0.18 H new ATOM 0 HD13 LEU A 11 0.082 -2.486 -0.604 1.00 0.18 H new ATOM 0 HD21 LEU A 11 -0.653 -0.687 1.781 1.00 0.20 H new ATOM 0 HD22 LEU A 11 -1.697 -1.990 1.166 1.00 0.20 H new ATOM 0 HD23 LEU A 11 -1.210 -1.972 2.878 1.00 0.20 H new ATOM 155 N ALA A 12 -2.200 -6.093 2.332 1.00 0.12 N ATOM 156 CA ALA A 12 -3.543 -6.601 2.259 1.00 0.13 C ATOM 157 C ALA A 12 -4.137 -6.665 3.641 1.00 0.11 C ATOM 158 O ALA A 12 -5.220 -6.154 3.867 1.00 0.13 O ATOM 159 CB ALA A 12 -3.564 -7.980 1.624 1.00 0.14 C ATOM 0 H ALA A 12 -1.497 -6.708 1.921 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.135 -5.928 1.639 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.590 -8.344 1.579 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.155 -7.922 0.615 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.962 -8.665 2.221 1.00 0.14 H new ATOM 165 N GLU A 13 -3.373 -7.220 4.568 1.00 0.12 N ATOM 166 CA GLU A 13 -3.799 -7.400 5.944 1.00 0.13 C ATOM 167 C GLU A 13 -4.117 -6.096 6.625 1.00 0.15 C ATOM 168 O GLU A 13 -5.097 -6.008 7.374 1.00 0.19 O ATOM 169 CB GLU A 13 -2.787 -8.196 6.725 1.00 0.18 C ATOM 170 CG GLU A 13 -2.595 -9.581 6.179 1.00 0.23 C ATOM 171 CD GLU A 13 -1.614 -10.379 6.984 1.00 0.36 C ATOM 172 OE1 GLU A 13 -0.394 -10.158 6.874 1.00 0.52 O ATOM 173 OE2 GLU A 13 -2.057 -11.213 7.803 1.00 0.68 O ATOM 0 H GLU A 13 -2.430 -7.561 4.383 1.00 0.12 H new ATOM 0 HA GLU A 13 -4.728 -7.969 5.915 1.00 0.13 H new ATOM 0 HB2 GLU A 13 -1.832 -7.671 6.716 1.00 0.18 H new ATOM 0 HB3 GLU A 13 -3.106 -8.261 7.765 1.00 0.18 H new ATOM 0 HG2 GLU A 13 -3.554 -10.099 6.162 1.00 0.23 H new ATOM 0 HG3 GLU A 13 -2.249 -9.518 5.147 1.00 0.23 H new ATOM 180 N ILE A 14 -3.314 -5.093 6.353 1.00 0.14 N ATOM 181 CA ILE A 14 -3.552 -3.740 6.878 1.00 0.17 C ATOM 182 C ILE A 14 -4.911 -3.245 6.381 1.00 0.18 C ATOM 183 O ILE A 14 -5.735 -2.754 7.143 1.00 0.22 O ATOM 184 CB ILE A 14 -2.462 -2.777 6.365 1.00 0.21 C ATOM 185 CG1 ILE A 14 -1.104 -3.275 6.798 1.00 0.21 C ATOM 186 CG2 ILE A 14 -2.697 -1.367 6.902 1.00 0.28 C ATOM 187 CD1 ILE A 14 0.029 -2.660 6.056 1.00 0.25 C ATOM 0 H ILE A 14 -2.482 -5.175 5.769 1.00 0.14 H new ATOM 0 HA ILE A 14 -3.530 -3.770 7.967 1.00 0.17 H new ATOM 0 HB ILE A 14 -2.505 -2.742 5.276 1.00 0.21 H new ATOM 0 HG12 ILE A 14 -0.978 -3.077 7.863 1.00 0.21 H new ATOM 0 HG13 ILE A 14 -1.066 -4.357 6.668 1.00 0.21 H new ATOM 0 HG21 ILE A 14 -1.918 -0.701 6.530 1.00 0.28 H new ATOM 0 HG22 ILE A 14 -3.671 -1.008 6.569 1.00 0.28 H new ATOM 0 HG23 ILE A 14 -2.670 -1.383 7.992 1.00 0.28 H new ATOM 0 HD11 ILE A 14 0.970 -3.069 6.424 1.00 0.25 H new ATOM 0 HD12 ILE A 14 -0.070 -2.879 4.993 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.019 -1.580 6.206 1.00 0.25 H new ATOM 199 N VAL A 15 -5.156 -3.476 5.111 1.00 0.15 N ATOM 200 CA VAL A 15 -6.340 -3.012 4.419 1.00 0.17 C ATOM 201 C VAL A 15 -7.585 -3.724 4.939 1.00 0.18 C ATOM 202 O VAL A 15 -8.706 -3.190 4.899 1.00 0.22 O ATOM 203 CB VAL A 15 -6.173 -3.233 2.887 1.00 0.17 C ATOM 204 CG1 VAL A 15 -7.434 -2.968 2.137 1.00 0.27 C ATOM 205 CG2 VAL A 15 -5.088 -2.342 2.356 1.00 0.23 C ATOM 0 H VAL A 15 -4.521 -4.006 4.514 1.00 0.15 H new ATOM 0 HA VAL A 15 -6.465 -1.946 4.609 1.00 0.17 H new ATOM 0 HB VAL A 15 -5.909 -4.280 2.741 1.00 0.17 H new ATOM 0 HG11 VAL A 15 -7.267 -3.136 1.073 1.00 0.27 H new ATOM 0 HG12 VAL A 15 -8.216 -3.639 2.492 1.00 0.27 H new ATOM 0 HG13 VAL A 15 -7.742 -1.935 2.297 1.00 0.27 H new ATOM 0 HG21 VAL A 15 -4.977 -2.503 1.284 1.00 0.23 H new ATOM 0 HG22 VAL A 15 -5.349 -1.300 2.542 1.00 0.23 H new ATOM 0 HG23 VAL A 15 -4.148 -2.575 2.857 1.00 0.23 H new ATOM 215 N ASN A 16 -7.380 -4.904 5.455 1.00 0.16 N ATOM 216 CA ASN A 16 -8.478 -5.697 6.008 1.00 0.20 C ATOM 217 C ASN A 16 -8.960 -5.057 7.295 1.00 0.25 C ATOM 218 O ASN A 16 -10.152 -4.991 7.557 1.00 0.34 O ATOM 219 CB ASN A 16 -8.073 -7.163 6.294 1.00 0.20 C ATOM 220 CG ASN A 16 -7.358 -7.854 5.172 1.00 0.19 C ATOM 221 OD1 ASN A 16 -7.649 -7.467 3.980 1.00 0.21 O flip ATOM 222 ND2 ASN A 16 -6.548 -8.744 5.390 1.00 0.27 N flip ATOM 0 H ASN A 16 -6.465 -5.352 5.511 1.00 0.16 H new ATOM 0 HA ASN A 16 -9.270 -5.716 5.260 1.00 0.20 H new ATOM 0 HB2 ASN A 16 -7.435 -7.182 7.178 1.00 0.20 H new ATOM 0 HB3 ASN A 16 -8.971 -7.731 6.537 1.00 0.20 H new ATOM 0 HD21 ASN A 16 -6.343 -9.024 6.349 1.00 0.27 H new ATOM 0 HD22 ASN A 16 -6.077 -9.207 4.612 1.00 0.27 H new ATOM 229 N GLU A 17 -8.019 -4.552 8.067 1.00 0.26 N ATOM 230 CA GLU A 17 -8.319 -3.940 9.344 1.00 0.35 C ATOM 231 C GLU A 17 -8.748 -2.486 9.182 1.00 0.38 C ATOM 232 O GLU A 17 -9.698 -2.041 9.811 1.00 0.47 O ATOM 233 CB GLU A 17 -7.119 -4.054 10.268 1.00 0.41 C ATOM 234 CG GLU A 17 -6.726 -5.492 10.549 1.00 0.46 C ATOM 235 CD GLU A 17 -5.574 -5.599 11.508 1.00 1.22 C ATOM 236 OE1 GLU A 17 -5.775 -5.415 12.714 1.00 1.35 O ATOM 237 OE2 GLU A 17 -4.431 -5.872 11.062 1.00 2.07 O ATOM 0 H GLU A 17 -7.028 -4.555 7.827 1.00 0.26 H new ATOM 0 HA GLU A 17 -9.158 -4.474 9.789 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -6.273 -3.532 9.822 1.00 0.41 H new ATOM 0 HB3 GLU A 17 -7.343 -3.553 11.210 1.00 0.41 H new ATOM 0 HG2 GLU A 17 -7.584 -6.026 10.957 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -6.461 -5.982 9.612 1.00 0.46 H new ATOM 244 N ILE A 18 -8.037 -1.761 8.340 1.00 0.32 N ATOM 245 CA ILE A 18 -8.342 -0.362 8.039 1.00 0.38 C ATOM 246 C ILE A 18 -9.736 -0.230 7.392 1.00 0.39 C ATOM 247 O ILE A 18 -10.575 0.555 7.843 1.00 0.43 O ATOM 248 CB ILE A 18 -7.265 0.199 7.068 1.00 0.45 C ATOM 249 CG1 ILE A 18 -5.902 0.368 7.780 1.00 0.47 C ATOM 250 CG2 ILE A 18 -7.712 1.508 6.428 1.00 0.65 C ATOM 251 CD1 ILE A 18 -5.834 1.504 8.781 1.00 0.58 C ATOM 0 H ILE A 18 -7.225 -2.122 7.839 1.00 0.32 H new ATOM 0 HA ILE A 18 -8.339 0.204 8.970 1.00 0.38 H new ATOM 0 HB ILE A 18 -7.139 -0.531 6.269 1.00 0.45 H new ATOM 0 HG12 ILE A 18 -5.660 -0.563 8.294 1.00 0.47 H new ATOM 0 HG13 ILE A 18 -5.132 0.524 7.024 1.00 0.47 H new ATOM 0 HG21 ILE A 18 -6.933 1.869 5.756 1.00 0.65 H new ATOM 0 HG22 ILE A 18 -8.630 1.342 5.864 1.00 0.65 H new ATOM 0 HG23 ILE A 18 -7.893 2.250 7.206 1.00 0.65 H new ATOM 0 HD11 ILE A 18 -4.839 1.539 9.225 1.00 0.58 H new ATOM 0 HD12 ILE A 18 -6.039 2.448 8.275 1.00 0.58 H new ATOM 0 HD13 ILE A 18 -6.575 1.344 9.564 1.00 0.58 H new ATOM 263 N ALA A 19 -9.976 -0.982 6.340 1.00 0.39 N ATOM 264 CA ALA A 19 -11.234 -0.890 5.651 1.00 0.44 C ATOM 265 C ALA A 19 -12.063 -2.138 5.873 1.00 0.41 C ATOM 266 O ALA A 19 -12.855 -2.199 6.807 1.00 0.54 O ATOM 267 CB ALA A 19 -11.027 -0.605 4.167 1.00 0.48 C ATOM 0 H ALA A 19 -9.319 -1.657 5.949 1.00 0.39 H new ATOM 0 HA ALA A 19 -11.790 -0.050 6.067 1.00 0.44 H new ATOM 0 HB1 ALA A 19 -11.995 -0.541 3.670 1.00 0.48 H new ATOM 0 HB2 ALA A 19 -10.495 0.339 4.049 1.00 0.48 H new ATOM 0 HB3 ALA A 19 -10.443 -1.409 3.720 1.00 0.48 H new ATOM 273 N GLY A 20 -11.832 -3.139 5.064 1.00 0.34 N ATOM 274 CA GLY A 20 -12.579 -4.366 5.170 1.00 0.33 C ATOM 275 C GLY A 20 -12.427 -5.192 3.934 1.00 0.32 C ATOM 276 O GLY A 20 -13.398 -5.657 3.346 1.00 0.43 O ATOM 0 H GLY A 20 -11.131 -3.129 4.323 1.00 0.34 H new ATOM 0 HA2 GLY A 20 -12.235 -4.932 6.035 1.00 0.33 H new ATOM 0 HA3 GLY A 20 -13.633 -4.142 5.335 1.00 0.33 H new ATOM 280 N ILE A 21 -11.206 -5.336 3.516 1.00 0.27 N ATOM 281 CA ILE A 21 -10.893 -6.133 2.362 1.00 0.26 C ATOM 282 C ILE A 21 -10.700 -7.584 2.786 1.00 0.25 C ATOM 283 O ILE A 21 -10.327 -7.849 3.916 1.00 0.24 O ATOM 284 CB ILE A 21 -9.659 -5.541 1.585 1.00 0.25 C ATOM 285 CG1 ILE A 21 -10.114 -4.539 0.500 1.00 0.26 C ATOM 286 CG2 ILE A 21 -8.709 -6.590 1.015 1.00 0.31 C ATOM 287 CD1 ILE A 21 -10.857 -3.324 1.022 1.00 0.29 C ATOM 0 H ILE A 21 -10.396 -4.906 3.963 1.00 0.27 H new ATOM 0 HA ILE A 21 -11.724 -6.107 1.657 1.00 0.26 H new ATOM 0 HB ILE A 21 -9.073 -5.007 2.333 1.00 0.25 H new ATOM 0 HG12 ILE A 21 -9.237 -4.201 -0.052 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -10.755 -5.061 -0.210 1.00 0.26 H new ATOM 0 HG21 ILE A 21 -7.888 -6.094 0.496 1.00 0.31 H new ATOM 0 HG22 ILE A 21 -8.310 -7.199 1.826 1.00 0.31 H new ATOM 0 HG23 ILE A 21 -9.249 -7.227 0.314 1.00 0.31 H new ATOM 0 HD11 ILE A 21 -11.135 -2.681 0.187 1.00 0.29 H new ATOM 0 HD12 ILE A 21 -11.756 -3.645 1.547 1.00 0.29 H new ATOM 0 HD13 ILE A 21 -10.215 -2.771 1.708 1.00 0.29 H new ATOM 299 N PRO A 22 -11.003 -8.531 1.921 1.00 0.29 N ATOM 300 CA PRO A 22 -10.888 -9.971 2.210 1.00 0.35 C ATOM 301 C PRO A 22 -9.490 -10.561 1.893 1.00 0.45 C ATOM 302 O PRO A 22 -9.382 -11.688 1.418 1.00 1.08 O ATOM 303 CB PRO A 22 -11.917 -10.563 1.247 1.00 0.37 C ATOM 304 CG PRO A 22 -12.627 -9.389 0.647 1.00 0.44 C ATOM 305 CD PRO A 22 -11.611 -8.331 0.615 1.00 0.34 C ATOM 0 HA PRO A 22 -11.043 -10.186 3.267 1.00 0.35 H new ATOM 0 HB2 PRO A 22 -11.433 -11.164 0.477 1.00 0.37 H new ATOM 0 HB3 PRO A 22 -12.614 -11.217 1.771 1.00 0.37 H new ATOM 0 HG2 PRO A 22 -12.997 -9.616 -0.353 1.00 0.44 H new ATOM 0 HG3 PRO A 22 -13.489 -9.096 1.247 1.00 0.44 H new ATOM 0 HD2 PRO A 22 -10.900 -8.460 -0.201 1.00 0.34 H new ATOM 0 HD3 PRO A 22 -12.046 -7.338 0.505 1.00 0.34 H new ATOM 313 N VAL A 23 -8.458 -9.781 2.169 1.00 0.39 N ATOM 314 CA VAL A 23 -7.002 -10.130 2.022 1.00 0.32 C ATOM 315 C VAL A 23 -6.515 -10.562 0.599 1.00 0.42 C ATOM 316 O VAL A 23 -5.325 -10.551 0.326 1.00 0.81 O ATOM 317 CB VAL A 23 -6.469 -11.115 3.140 1.00 0.31 C ATOM 318 CG1 VAL A 23 -6.841 -12.572 2.894 1.00 0.41 C ATOM 319 CG2 VAL A 23 -4.976 -10.957 3.379 1.00 0.33 C ATOM 0 H VAL A 23 -8.590 -8.833 2.521 1.00 0.39 H new ATOM 0 HA VAL A 23 -6.535 -9.157 2.176 1.00 0.32 H new ATOM 0 HB VAL A 23 -6.985 -10.820 4.054 1.00 0.31 H new ATOM 0 HG11 VAL A 23 -6.443 -13.190 3.699 1.00 0.41 H new ATOM 0 HG12 VAL A 23 -7.926 -12.670 2.863 1.00 0.41 H new ATOM 0 HG13 VAL A 23 -6.420 -12.899 1.943 1.00 0.41 H new ATOM 0 HG21 VAL A 23 -4.656 -11.653 4.154 1.00 0.33 H new ATOM 0 HG22 VAL A 23 -4.435 -11.168 2.456 1.00 0.33 H new ATOM 0 HG23 VAL A 23 -4.765 -9.936 3.698 1.00 0.33 H new ATOM 329 N GLU A 24 -7.405 -10.874 -0.309 1.00 0.33 N ATOM 330 CA GLU A 24 -6.968 -11.313 -1.628 1.00 0.40 C ATOM 331 C GLU A 24 -7.430 -10.350 -2.690 1.00 0.34 C ATOM 332 O GLU A 24 -7.216 -10.559 -3.880 1.00 0.44 O ATOM 333 CB GLU A 24 -7.485 -12.711 -1.917 1.00 0.57 C ATOM 334 CG GLU A 24 -7.095 -13.725 -0.862 1.00 1.36 C ATOM 335 CD GLU A 24 -7.564 -15.096 -1.196 1.00 1.86 C ATOM 336 OE1 GLU A 24 -8.780 -15.338 -1.158 1.00 2.31 O ATOM 337 OE2 GLU A 24 -6.719 -15.956 -1.530 1.00 2.20 O ATOM 0 H GLU A 24 -8.415 -10.837 -0.174 1.00 0.33 H new ATOM 0 HA GLU A 24 -5.878 -11.336 -1.639 1.00 0.40 H new ATOM 0 HB2 GLU A 24 -8.572 -12.680 -1.996 1.00 0.57 H new ATOM 0 HB3 GLU A 24 -7.104 -13.039 -2.884 1.00 0.57 H new ATOM 0 HG2 GLU A 24 -6.011 -13.731 -0.751 1.00 1.36 H new ATOM 0 HG3 GLU A 24 -7.512 -13.425 0.099 1.00 1.36 H new ATOM 344 N ASP A 25 -8.068 -9.293 -2.248 1.00 0.28 N ATOM 345 CA ASP A 25 -8.596 -8.266 -3.149 1.00 0.29 C ATOM 346 C ASP A 25 -7.456 -7.384 -3.571 1.00 0.25 C ATOM 347 O ASP A 25 -7.397 -6.876 -4.689 1.00 0.28 O ATOM 348 CB ASP A 25 -9.604 -7.409 -2.401 1.00 0.35 C ATOM 349 CG ASP A 25 -10.552 -6.661 -3.311 1.00 0.94 C ATOM 350 OD1 ASP A 25 -10.180 -5.649 -3.881 1.00 1.57 O ATOM 351 OD2 ASP A 25 -11.718 -7.088 -3.435 1.00 1.59 O ATOM 0 H ASP A 25 -8.242 -9.110 -1.260 1.00 0.28 H new ATOM 0 HA ASP A 25 -9.072 -8.735 -4.010 1.00 0.29 H new ATOM 0 HB2 ASP A 25 -10.182 -8.044 -1.730 1.00 0.35 H new ATOM 0 HB3 ASP A 25 -9.069 -6.692 -1.779 1.00 0.35 H new ATOM 356 N VAL A 26 -6.538 -7.263 -2.657 1.00 0.23 N ATOM 357 CA VAL A 26 -5.377 -6.392 -2.781 1.00 0.22 C ATOM 358 C VAL A 26 -4.360 -6.991 -3.751 1.00 0.25 C ATOM 359 O VAL A 26 -3.571 -7.851 -3.380 1.00 0.30 O ATOM 360 CB VAL A 26 -4.721 -6.187 -1.378 1.00 0.23 C ATOM 361 CG1 VAL A 26 -3.609 -5.161 -1.405 1.00 0.24 C ATOM 362 CG2 VAL A 26 -5.752 -5.784 -0.361 1.00 0.27 C ATOM 0 H VAL A 26 -6.565 -7.776 -1.776 1.00 0.23 H new ATOM 0 HA VAL A 26 -5.701 -5.428 -3.172 1.00 0.22 H new ATOM 0 HB VAL A 26 -4.285 -7.145 -1.097 1.00 0.23 H new ATOM 0 HG11 VAL A 26 -3.187 -5.056 -0.406 1.00 0.24 H new ATOM 0 HG12 VAL A 26 -2.831 -5.486 -2.096 1.00 0.24 H new ATOM 0 HG13 VAL A 26 -4.008 -4.201 -1.733 1.00 0.24 H new ATOM 0 HG21 VAL A 26 -5.273 -5.647 0.608 1.00 0.27 H new ATOM 0 HG22 VAL A 26 -6.221 -4.850 -0.669 1.00 0.27 H new ATOM 0 HG23 VAL A 26 -6.511 -6.563 -0.284 1.00 0.27 H new ATOM 372 N LYS A 27 -4.461 -6.611 -5.008 1.00 0.28 N ATOM 373 CA LYS A 27 -3.528 -7.058 -6.008 1.00 0.35 C ATOM 374 C LYS A 27 -2.793 -5.890 -6.586 1.00 0.37 C ATOM 375 O LYS A 27 -3.226 -4.751 -6.469 1.00 0.72 O ATOM 376 CB LYS A 27 -4.207 -7.845 -7.127 1.00 0.40 C ATOM 377 CG LYS A 27 -4.693 -9.218 -6.716 1.00 0.83 C ATOM 378 CD LYS A 27 -5.185 -9.991 -7.914 1.00 1.13 C ATOM 379 CE LYS A 27 -5.570 -11.408 -7.539 1.00 1.15 C ATOM 380 NZ LYS A 27 -5.982 -12.198 -8.721 1.00 1.58 N ATOM 0 H LYS A 27 -5.189 -5.988 -5.358 1.00 0.28 H new ATOM 0 HA LYS A 27 -2.826 -7.730 -5.514 1.00 0.35 H new ATOM 0 HB2 LYS A 27 -5.054 -7.269 -7.498 1.00 0.40 H new ATOM 0 HB3 LYS A 27 -3.507 -7.953 -7.956 1.00 0.40 H new ATOM 0 HG2 LYS A 27 -3.885 -9.765 -6.231 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -5.496 -9.121 -5.985 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -6.045 -9.482 -8.349 1.00 1.13 H new ATOM 0 HD3 LYS A 27 -4.408 -10.014 -8.678 1.00 1.13 H new ATOM 0 HE2 LYS A 27 -4.726 -11.897 -7.052 1.00 1.15 H new ATOM 0 HE3 LYS A 27 -6.385 -11.384 -6.816 1.00 1.15 H new ATOM 0 HZ1 LYS A 27 -6.238 -13.161 -8.423 1.00 1.58 H new ATOM 0 HZ2 LYS A 27 -6.803 -11.746 -9.172 1.00 1.58 H new ATOM 0 HZ3 LYS A 27 -5.195 -12.243 -9.400 1.00 1.58 H new ATOM 394 N LEU A 28 -1.718 -6.157 -7.235 1.00 0.24 N ATOM 395 CA LEU A 28 -0.922 -5.148 -7.804 1.00 0.22 C ATOM 396 C LEU A 28 -1.650 -4.562 -8.981 1.00 0.23 C ATOM 397 O LEU A 28 -2.279 -5.293 -9.761 1.00 0.31 O ATOM 398 CB LEU A 28 0.460 -5.666 -8.201 1.00 0.27 C ATOM 399 CG LEU A 28 1.359 -6.168 -7.057 1.00 0.43 C ATOM 400 CD1 LEU A 28 1.002 -7.579 -6.606 1.00 1.05 C ATOM 401 CD2 LEU A 28 2.807 -6.065 -7.441 1.00 1.05 C ATOM 0 H LEU A 28 -1.366 -7.103 -7.385 1.00 0.24 H new ATOM 0 HA LEU A 28 -0.751 -4.370 -7.060 1.00 0.22 H new ATOM 0 HB2 LEU A 28 0.328 -6.480 -8.913 1.00 0.27 H new ATOM 0 HB3 LEU A 28 0.987 -4.868 -8.724 1.00 0.27 H new ATOM 0 HG LEU A 28 1.181 -5.520 -6.199 1.00 0.43 H new ATOM 0 HD11 LEU A 28 1.668 -7.882 -5.798 1.00 1.05 H new ATOM 0 HD12 LEU A 28 -0.029 -7.598 -6.253 1.00 1.05 H new ATOM 0 HD13 LEU A 28 1.112 -8.268 -7.444 1.00 1.05 H new ATOM 0 HD21 LEU A 28 3.428 -6.424 -6.620 1.00 1.05 H new ATOM 0 HD22 LEU A 28 2.992 -6.671 -8.328 1.00 1.05 H new ATOM 0 HD23 LEU A 28 3.054 -5.025 -7.654 1.00 1.05 H new ATOM 413 N ASP A 29 -1.609 -3.236 -9.053 1.00 0.24 N ATOM 414 CA ASP A 29 -2.293 -2.416 -10.071 1.00 0.31 C ATOM 415 C ASP A 29 -3.738 -2.160 -9.641 1.00 0.28 C ATOM 416 O ASP A 29 -4.541 -1.610 -10.367 1.00 0.38 O ATOM 417 CB ASP A 29 -2.197 -3.020 -11.493 1.00 0.42 C ATOM 418 CG ASP A 29 -2.690 -2.094 -12.580 1.00 0.60 C ATOM 419 OD1 ASP A 29 -1.950 -1.163 -12.952 1.00 0.72 O ATOM 420 OD2 ASP A 29 -3.801 -2.297 -13.093 1.00 0.70 O ATOM 0 H ASP A 29 -1.082 -2.674 -8.385 1.00 0.24 H new ATOM 0 HA ASP A 29 -1.777 -1.458 -10.136 1.00 0.31 H new ATOM 0 HB2 ASP A 29 -1.159 -3.285 -11.696 1.00 0.42 H new ATOM 0 HB3 ASP A 29 -2.774 -3.944 -11.526 1.00 0.42 H new ATOM 425 N LYS A 30 -4.038 -2.516 -8.407 1.00 0.19 N ATOM 426 CA LYS A 30 -5.345 -2.257 -7.861 1.00 0.20 C ATOM 427 C LYS A 30 -5.276 -1.088 -6.976 1.00 0.20 C ATOM 428 O LYS A 30 -4.452 -1.032 -6.072 1.00 0.24 O ATOM 429 CB LYS A 30 -5.900 -3.383 -7.048 1.00 0.28 C ATOM 430 CG LYS A 30 -6.227 -4.645 -7.792 1.00 0.36 C ATOM 431 CD LYS A 30 -7.417 -4.440 -8.701 1.00 0.45 C ATOM 432 CE LYS A 30 -7.723 -5.685 -9.491 1.00 0.79 C ATOM 433 NZ LYS A 30 -8.890 -5.499 -10.383 1.00 1.48 N ATOM 0 H LYS A 30 -3.393 -2.984 -7.770 1.00 0.19 H new ATOM 0 HA LYS A 30 -5.998 -2.104 -8.720 1.00 0.20 H new ATOM 0 HB2 LYS A 30 -5.182 -3.625 -6.264 1.00 0.28 H new ATOM 0 HB3 LYS A 30 -6.806 -3.033 -6.554 1.00 0.28 H new ATOM 0 HG2 LYS A 30 -5.365 -4.960 -8.380 1.00 0.36 H new ATOM 0 HG3 LYS A 30 -6.439 -5.446 -7.083 1.00 0.36 H new ATOM 0 HD2 LYS A 30 -8.287 -4.161 -8.107 1.00 0.45 H new ATOM 0 HD3 LYS A 30 -7.218 -3.614 -9.383 1.00 0.45 H new ATOM 0 HE2 LYS A 30 -6.852 -5.961 -10.085 1.00 0.79 H new ATOM 0 HE3 LYS A 30 -7.917 -6.511 -8.807 1.00 0.79 H new ATOM 0 HZ1 LYS A 30 -9.068 -6.378 -10.909 1.00 1.48 H new ATOM 0 HZ2 LYS A 30 -9.727 -5.260 -9.814 1.00 1.48 H new ATOM 0 HZ3 LYS A 30 -8.695 -4.728 -11.053 1.00 1.48 H new ATOM 447 N SER A 31 -6.119 -0.204 -7.213 1.00 0.20 N ATOM 448 CA SER A 31 -6.210 1.019 -6.486 1.00 0.34 C ATOM 449 C SER A 31 -6.941 0.752 -5.186 1.00 0.53 C ATOM 450 O SER A 31 -8.083 0.376 -5.195 1.00 1.25 O ATOM 451 CB SER A 31 -6.979 2.052 -7.311 1.00 0.36 C ATOM 452 OG SER A 31 -6.459 2.152 -8.628 1.00 0.86 O ATOM 0 H SER A 31 -6.816 -0.288 -7.953 1.00 0.20 H new ATOM 0 HA SER A 31 -5.213 1.407 -6.279 1.00 0.34 H new ATOM 0 HB2 SER A 31 -8.032 1.775 -7.354 1.00 0.36 H new ATOM 0 HB3 SER A 31 -6.925 3.024 -6.822 1.00 0.36 H new ATOM 0 HG SER A 31 -6.812 1.420 -9.176 1.00 0.86 H new ATOM 458 N PHE A 32 -6.256 0.893 -4.107 1.00 0.29 N ATOM 459 CA PHE A 32 -6.790 0.707 -2.770 1.00 0.28 C ATOM 460 C PHE A 32 -8.155 1.395 -2.592 1.00 0.26 C ATOM 461 O PHE A 32 -9.163 0.742 -2.396 1.00 0.40 O ATOM 462 CB PHE A 32 -5.820 1.253 -1.745 1.00 0.40 C ATOM 463 CG PHE A 32 -4.459 0.621 -1.707 1.00 0.35 C ATOM 464 CD1 PHE A 32 -4.222 -0.508 -0.941 1.00 0.38 C ATOM 465 CD2 PHE A 32 -3.428 1.136 -2.462 1.00 0.35 C ATOM 466 CE1 PHE A 32 -2.977 -1.098 -0.931 1.00 0.40 C ATOM 467 CE2 PHE A 32 -2.194 0.551 -2.456 1.00 0.34 C ATOM 468 CZ PHE A 32 -1.947 -0.517 -1.578 1.00 0.36 C ATOM 0 H PHE A 32 -5.269 1.151 -4.112 1.00 0.29 H new ATOM 0 HA PHE A 32 -6.929 -0.364 -2.624 1.00 0.28 H new ATOM 0 HB2 PHE A 32 -5.695 2.320 -1.928 1.00 0.40 H new ATOM 0 HB3 PHE A 32 -6.272 1.149 -0.759 1.00 0.40 H new ATOM 0 HD1 PHE A 32 -5.019 -0.929 -0.347 1.00 0.38 H new ATOM 0 HD2 PHE A 32 -3.598 2.014 -3.067 1.00 0.35 H new ATOM 0 HE1 PHE A 32 -2.826 -2.028 -0.404 1.00 0.40 H new ATOM 0 HE2 PHE A 32 -1.418 0.905 -3.118 1.00 0.34 H new ATOM 0 HZ PHE A 32 -0.938 -0.870 -1.422 1.00 0.36 H new ATOM 478 N THR A 33 -8.173 2.684 -2.682 1.00 0.28 N ATOM 479 CA THR A 33 -9.393 3.450 -2.544 1.00 0.36 C ATOM 480 C THR A 33 -10.492 3.059 -3.602 1.00 0.45 C ATOM 481 O THR A 33 -11.644 2.806 -3.236 1.00 1.06 O ATOM 482 CB THR A 33 -9.059 4.971 -2.581 1.00 0.61 C ATOM 483 OG1 THR A 33 -10.226 5.776 -2.420 1.00 1.01 O ATOM 484 CG2 THR A 33 -8.346 5.347 -3.871 1.00 0.78 C ATOM 0 H THR A 33 -7.342 3.250 -2.854 1.00 0.28 H new ATOM 0 HA THR A 33 -9.833 3.207 -1.577 1.00 0.36 H new ATOM 0 HB THR A 33 -8.393 5.166 -1.740 1.00 0.61 H new ATOM 0 HG1 THR A 33 -10.107 6.624 -2.896 1.00 1.01 H new ATOM 0 HG21 THR A 33 -8.126 6.415 -3.867 1.00 0.78 H new ATOM 0 HG22 THR A 33 -7.415 4.785 -3.949 1.00 0.78 H new ATOM 0 HG23 THR A 33 -8.985 5.111 -4.722 1.00 0.78 H new ATOM 492 N ASP A 34 -10.103 2.933 -4.870 1.00 0.32 N ATOM 493 CA ASP A 34 -11.075 2.730 -5.971 1.00 0.34 C ATOM 494 C ASP A 34 -11.423 1.260 -6.181 1.00 0.35 C ATOM 495 O ASP A 34 -12.583 0.865 -6.118 1.00 0.50 O ATOM 496 CB ASP A 34 -10.512 3.305 -7.279 1.00 0.38 C ATOM 497 CG ASP A 34 -11.485 3.237 -8.455 1.00 0.96 C ATOM 498 OD1 ASP A 34 -11.620 2.153 -9.051 1.00 1.74 O ATOM 499 OD2 ASP A 34 -12.170 4.242 -8.757 1.00 1.04 O ATOM 0 H ASP A 34 -9.129 2.966 -5.171 1.00 0.32 H new ATOM 0 HA ASP A 34 -11.989 3.251 -5.687 1.00 0.34 H new ATOM 0 HB2 ASP A 34 -10.228 4.344 -7.115 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -9.603 2.764 -7.541 1.00 0.38 H new ATOM 504 N ASP A 35 -10.413 0.465 -6.400 1.00 0.30 N ATOM 505 CA ASP A 35 -10.554 -0.945 -6.742 1.00 0.32 C ATOM 506 C ASP A 35 -10.873 -1.777 -5.536 1.00 0.35 C ATOM 507 O ASP A 35 -11.800 -2.588 -5.556 1.00 0.52 O ATOM 508 CB ASP A 35 -9.253 -1.487 -7.364 1.00 0.31 C ATOM 509 CG ASP A 35 -9.005 -1.073 -8.790 1.00 0.81 C ATOM 510 OD1 ASP A 35 -9.752 -1.517 -9.676 1.00 1.29 O ATOM 511 OD2 ASP A 35 -8.101 -0.259 -9.042 1.00 1.10 O ATOM 0 H ASP A 35 -9.443 0.775 -6.347 1.00 0.30 H new ATOM 0 HA ASP A 35 -11.374 -1.013 -7.457 1.00 0.32 H new ATOM 0 HB2 ASP A 35 -8.412 -1.156 -6.755 1.00 0.31 H new ATOM 0 HB3 ASP A 35 -9.272 -2.576 -7.316 1.00 0.31 H new ATOM 516 N LEU A 36 -10.107 -1.582 -4.491 1.00 0.30 N ATOM 517 CA LEU A 36 -10.224 -2.405 -3.299 1.00 0.33 C ATOM 518 C LEU A 36 -11.420 -2.005 -2.463 1.00 0.39 C ATOM 519 O LEU A 36 -12.252 -2.852 -2.126 1.00 0.81 O ATOM 520 CB LEU A 36 -8.984 -2.285 -2.428 1.00 0.33 C ATOM 521 CG LEU A 36 -7.630 -2.536 -3.046 1.00 0.33 C ATOM 522 CD1 LEU A 36 -6.647 -2.734 -1.940 1.00 0.36 C ATOM 523 CD2 LEU A 36 -7.637 -3.710 -3.976 1.00 0.36 C ATOM 0 H LEU A 36 -9.390 -0.858 -4.436 1.00 0.30 H new ATOM 0 HA LEU A 36 -10.343 -3.432 -3.644 1.00 0.33 H new ATOM 0 HB2 LEU A 36 -8.973 -1.279 -2.008 1.00 0.33 H new ATOM 0 HB3 LEU A 36 -9.099 -2.978 -1.594 1.00 0.33 H new ATOM 0 HG LEU A 36 -7.351 -1.675 -3.653 1.00 0.33 H new ATOM 0 HD11 LEU A 36 -5.658 -2.918 -2.361 1.00 0.36 H new ATOM 0 HD12 LEU A 36 -6.616 -1.840 -1.317 1.00 0.36 H new ATOM 0 HD13 LEU A 36 -6.948 -3.589 -1.334 1.00 0.36 H new ATOM 0 HD21 LEU A 36 -6.640 -3.849 -4.394 1.00 0.36 H new ATOM 0 HD22 LEU A 36 -7.929 -4.606 -3.428 1.00 0.36 H new ATOM 0 HD23 LEU A 36 -8.347 -3.531 -4.783 1.00 0.36 H new ATOM 535 N ASP A 37 -11.487 -0.697 -2.181 1.00 0.35 N ATOM 536 CA ASP A 37 -12.478 -0.017 -1.317 1.00 0.45 C ATOM 537 C ASP A 37 -11.893 0.300 0.049 1.00 0.39 C ATOM 538 O ASP A 37 -12.309 -0.205 1.098 1.00 0.87 O ATOM 539 CB ASP A 37 -13.861 -0.685 -1.229 1.00 0.79 C ATOM 540 CG ASP A 37 -14.845 0.094 -0.380 1.00 0.90 C ATOM 541 OD1 ASP A 37 -15.261 1.191 -0.783 1.00 1.12 O ATOM 542 OD2 ASP A 37 -15.194 -0.380 0.721 1.00 0.99 O ATOM 0 H ASP A 37 -10.812 -0.039 -2.571 1.00 0.35 H new ATOM 0 HA ASP A 37 -12.691 0.922 -1.828 1.00 0.45 H new ATOM 0 HB2 ASP A 37 -14.268 -0.798 -2.234 1.00 0.79 H new ATOM 0 HB3 ASP A 37 -13.748 -1.687 -0.816 1.00 0.79 H new ATOM 547 N VAL A 38 -10.846 1.054 0.008 1.00 0.38 N ATOM 548 CA VAL A 38 -10.196 1.529 1.191 1.00 0.37 C ATOM 549 C VAL A 38 -10.457 2.997 1.261 1.00 0.48 C ATOM 550 O VAL A 38 -10.130 3.713 0.318 1.00 0.79 O ATOM 551 CB VAL A 38 -8.672 1.324 1.119 1.00 0.40 C ATOM 552 CG1 VAL A 38 -8.023 1.662 2.454 1.00 0.50 C ATOM 553 CG2 VAL A 38 -8.337 -0.082 0.701 1.00 0.43 C ATOM 0 H VAL A 38 -10.408 1.364 -0.860 1.00 0.38 H new ATOM 0 HA VAL A 38 -10.574 0.986 2.057 1.00 0.37 H new ATOM 0 HB VAL A 38 -8.273 2.001 0.364 1.00 0.40 H new ATOM 0 HG11 VAL A 38 -6.946 1.511 2.383 1.00 0.50 H new ATOM 0 HG12 VAL A 38 -8.228 2.703 2.705 1.00 0.50 H new ATOM 0 HG13 VAL A 38 -8.430 1.015 3.231 1.00 0.50 H new ATOM 0 HG21 VAL A 38 -7.254 -0.201 0.658 1.00 0.43 H new ATOM 0 HG22 VAL A 38 -8.750 -0.785 1.424 1.00 0.43 H new ATOM 0 HG23 VAL A 38 -8.763 -0.281 -0.282 1.00 0.43 H new ATOM 563 N ASP A 39 -11.120 3.420 2.317 1.00 0.39 N ATOM 564 CA ASP A 39 -11.431 4.825 2.552 1.00 0.55 C ATOM 565 C ASP A 39 -10.187 5.658 2.377 1.00 0.67 C ATOM 566 O ASP A 39 -9.223 5.513 3.136 1.00 1.53 O ATOM 567 CB ASP A 39 -11.963 5.026 3.967 1.00 0.64 C ATOM 568 CG ASP A 39 -13.217 4.240 4.251 1.00 1.28 C ATOM 569 OD1 ASP A 39 -13.135 3.027 4.566 1.00 2.00 O ATOM 570 OD2 ASP A 39 -14.330 4.815 4.145 1.00 1.51 O ATOM 0 H ASP A 39 -11.464 2.796 3.047 1.00 0.39 H new ATOM 0 HA ASP A 39 -12.192 5.133 1.835 1.00 0.55 H new ATOM 0 HB2 ASP A 39 -11.192 4.737 4.682 1.00 0.64 H new ATOM 0 HB3 ASP A 39 -12.163 6.086 4.125 1.00 0.64 H new ATOM 575 N SER A 40 -10.203 6.487 1.354 1.00 0.45 N ATOM 576 CA SER A 40 -9.118 7.363 0.972 1.00 0.37 C ATOM 577 C SER A 40 -8.537 8.217 2.143 1.00 0.34 C ATOM 578 O SER A 40 -7.405 8.695 2.062 1.00 0.46 O ATOM 579 CB SER A 40 -9.598 8.226 -0.157 1.00 0.51 C ATOM 580 OG SER A 40 -10.468 9.290 0.301 1.00 0.78 O ATOM 0 H SER A 40 -11.012 6.571 0.738 1.00 0.45 H new ATOM 0 HA SER A 40 -8.279 6.742 0.658 1.00 0.37 H new ATOM 0 HB2 SER A 40 -8.740 8.657 -0.673 1.00 0.51 H new ATOM 0 HB3 SER A 40 -10.130 7.610 -0.882 1.00 0.51 H new ATOM 0 HG SER A 40 -10.757 9.829 -0.465 1.00 0.78 H new ATOM 585 N LEU A 41 -9.304 8.412 3.209 1.00 0.32 N ATOM 586 CA LEU A 41 -8.793 9.095 4.384 1.00 0.36 C ATOM 587 C LEU A 41 -7.978 8.168 5.310 1.00 0.33 C ATOM 588 O LEU A 41 -6.948 8.564 5.835 1.00 0.41 O ATOM 589 CB LEU A 41 -9.885 9.908 5.114 1.00 0.51 C ATOM 590 CG LEU A 41 -11.211 9.220 5.473 1.00 0.65 C ATOM 591 CD1 LEU A 41 -11.085 8.272 6.650 1.00 1.15 C ATOM 592 CD2 LEU A 41 -12.253 10.264 5.742 1.00 1.18 C ATOM 0 H LEU A 41 -10.275 8.108 3.281 1.00 0.32 H new ATOM 0 HA LEU A 41 -8.074 9.833 4.027 1.00 0.36 H new ATOM 0 HB2 LEU A 41 -9.450 10.287 6.039 1.00 0.51 H new ATOM 0 HB3 LEU A 41 -10.120 10.773 4.494 1.00 0.51 H new ATOM 0 HG LEU A 41 -11.507 8.608 4.621 1.00 0.65 H new ATOM 0 HD11 LEU A 41 -12.054 7.817 6.856 1.00 1.15 H new ATOM 0 HD12 LEU A 41 -10.361 7.493 6.414 1.00 1.15 H new ATOM 0 HD13 LEU A 41 -10.750 8.824 7.528 1.00 1.15 H new ATOM 0 HD21 LEU A 41 -13.196 9.780 5.997 1.00 1.18 H new ATOM 0 HD22 LEU A 41 -11.932 10.893 6.572 1.00 1.18 H new ATOM 0 HD23 LEU A 41 -12.390 10.879 4.853 1.00 1.18 H new ATOM 604 N SER A 42 -8.394 6.916 5.441 1.00 0.31 N ATOM 605 CA SER A 42 -7.684 5.946 6.291 1.00 0.33 C ATOM 606 C SER A 42 -6.503 5.388 5.507 1.00 0.27 C ATOM 607 O SER A 42 -5.610 4.739 6.037 1.00 0.26 O ATOM 608 CB SER A 42 -8.601 4.792 6.619 1.00 0.45 C ATOM 609 OG SER A 42 -9.916 5.224 6.943 1.00 0.60 O ATOM 0 H SER A 42 -9.219 6.540 4.973 1.00 0.31 H new ATOM 0 HA SER A 42 -7.355 6.439 7.206 1.00 0.33 H new ATOM 0 HB2 SER A 42 -8.644 4.111 5.769 1.00 0.45 H new ATOM 0 HB3 SER A 42 -8.189 4.230 7.457 1.00 0.45 H new ATOM 0 HG SER A 42 -10.475 4.445 7.146 1.00 0.60 H new ATOM 615 N MET A 43 -6.552 5.660 4.238 1.00 0.27 N ATOM 616 CA MET A 43 -5.632 5.231 3.236 1.00 0.31 C ATOM 617 C MET A 43 -4.215 5.633 3.590 1.00 0.25 C ATOM 618 O MET A 43 -3.283 4.887 3.353 1.00 0.28 O ATOM 619 CB MET A 43 -6.060 5.887 1.948 1.00 0.46 C ATOM 620 CG MET A 43 -5.408 5.430 0.680 1.00 0.73 C ATOM 621 SD MET A 43 -5.849 3.766 0.184 1.00 0.86 S ATOM 622 CE MET A 43 -4.795 2.762 1.227 1.00 0.40 C ATOM 0 H MET A 43 -7.299 6.235 3.848 1.00 0.27 H new ATOM 0 HA MET A 43 -5.639 4.145 3.147 1.00 0.31 H new ATOM 0 HB2 MET A 43 -7.135 5.745 1.841 1.00 0.46 H new ATOM 0 HB3 MET A 43 -5.888 6.959 2.045 1.00 0.46 H new ATOM 0 HG2 MET A 43 -5.676 6.119 -0.121 1.00 0.73 H new ATOM 0 HG3 MET A 43 -4.326 5.486 0.800 1.00 0.73 H new ATOM 0 HE1 MET A 43 -4.727 1.755 0.814 1.00 0.40 H new ATOM 0 HE2 MET A 43 -3.800 3.204 1.271 1.00 0.40 H new ATOM 0 HE3 MET A 43 -5.216 2.715 2.231 1.00 0.40 H new ATOM 632 N VAL A 44 -4.081 6.806 4.183 1.00 0.22 N ATOM 633 CA VAL A 44 -2.792 7.321 4.608 1.00 0.22 C ATOM 634 C VAL A 44 -2.163 6.364 5.647 1.00 0.21 C ATOM 635 O VAL A 44 -0.988 5.992 5.536 1.00 0.26 O ATOM 636 CB VAL A 44 -2.946 8.734 5.230 1.00 0.25 C ATOM 637 CG1 VAL A 44 -1.600 9.270 5.695 1.00 0.31 C ATOM 638 CG2 VAL A 44 -3.571 9.690 4.225 1.00 0.30 C ATOM 0 H VAL A 44 -4.864 7.429 4.384 1.00 0.22 H new ATOM 0 HA VAL A 44 -2.143 7.391 3.735 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.603 8.654 6.096 1.00 0.25 H new ATOM 0 HG11 VAL A 44 -1.733 10.262 6.127 1.00 0.31 H new ATOM 0 HG12 VAL A 44 -1.181 8.600 6.446 1.00 0.31 H new ATOM 0 HG13 VAL A 44 -0.920 9.333 4.845 1.00 0.31 H new ATOM 0 HG21 VAL A 44 -3.672 10.677 4.676 1.00 0.30 H new ATOM 0 HG22 VAL A 44 -2.934 9.758 3.343 1.00 0.30 H new ATOM 0 HG23 VAL A 44 -4.555 9.321 3.935 1.00 0.30 H new ATOM 648 N GLU A 45 -2.980 5.938 6.621 1.00 0.19 N ATOM 649 CA GLU A 45 -2.548 5.029 7.690 1.00 0.18 C ATOM 650 C GLU A 45 -2.008 3.760 7.095 1.00 0.20 C ATOM 651 O GLU A 45 -0.997 3.261 7.518 1.00 0.25 O ATOM 652 CB GLU A 45 -3.711 4.640 8.601 1.00 0.17 C ATOM 653 CG GLU A 45 -4.486 5.789 9.187 1.00 0.29 C ATOM 654 CD GLU A 45 -3.607 6.768 9.923 1.00 0.46 C ATOM 655 OE1 GLU A 45 -3.235 6.488 11.072 1.00 0.68 O ATOM 656 OE2 GLU A 45 -3.287 7.842 9.375 1.00 0.58 O ATOM 0 H GLU A 45 -3.959 6.215 6.689 1.00 0.19 H new ATOM 0 HA GLU A 45 -1.787 5.554 8.267 1.00 0.18 H new ATOM 0 HB2 GLU A 45 -4.399 4.011 8.035 1.00 0.17 H new ATOM 0 HB3 GLU A 45 -3.322 4.032 9.418 1.00 0.17 H new ATOM 0 HG2 GLU A 45 -5.014 6.310 8.389 1.00 0.29 H new ATOM 0 HG3 GLU A 45 -5.242 5.401 9.870 1.00 0.29 H new ATOM 663 N VAL A 46 -2.691 3.276 6.066 1.00 0.19 N ATOM 664 CA VAL A 46 -2.336 2.035 5.387 1.00 0.22 C ATOM 665 C VAL A 46 -0.921 2.108 4.806 1.00 0.20 C ATOM 666 O VAL A 46 -0.221 1.121 4.747 1.00 0.23 O ATOM 667 CB VAL A 46 -3.325 1.728 4.236 1.00 0.31 C ATOM 668 CG1 VAL A 46 -3.046 0.386 3.596 1.00 0.53 C ATOM 669 CG2 VAL A 46 -4.747 1.786 4.715 1.00 0.63 C ATOM 0 H VAL A 46 -3.513 3.736 5.676 1.00 0.19 H new ATOM 0 HA VAL A 46 -2.383 1.241 6.132 1.00 0.22 H new ATOM 0 HB VAL A 46 -3.178 2.498 3.479 1.00 0.31 H new ATOM 0 HG11 VAL A 46 -3.762 0.210 2.794 1.00 0.53 H new ATOM 0 HG12 VAL A 46 -2.035 0.381 3.188 1.00 0.53 H new ATOM 0 HG13 VAL A 46 -3.139 -0.401 4.345 1.00 0.53 H new ATOM 0 HG21 VAL A 46 -5.419 1.566 3.886 1.00 0.63 H new ATOM 0 HG22 VAL A 46 -4.895 1.051 5.506 1.00 0.63 H new ATOM 0 HG23 VAL A 46 -4.961 2.783 5.101 1.00 0.63 H new ATOM 679 N VAL A 47 -0.498 3.297 4.466 1.00 0.17 N ATOM 680 CA VAL A 47 0.803 3.503 3.823 1.00 0.18 C ATOM 681 C VAL A 47 1.862 3.447 4.883 1.00 0.19 C ATOM 682 O VAL A 47 2.797 2.667 4.810 1.00 0.21 O ATOM 683 CB VAL A 47 0.891 4.884 3.143 1.00 0.22 C ATOM 684 CG1 VAL A 47 2.162 4.986 2.309 1.00 0.55 C ATOM 685 CG2 VAL A 47 -0.331 5.165 2.304 1.00 0.54 C ATOM 0 H VAL A 47 -1.030 4.154 4.619 1.00 0.17 H new ATOM 0 HA VAL A 47 0.937 2.731 3.065 1.00 0.18 H new ATOM 0 HB VAL A 47 0.930 5.642 3.925 1.00 0.22 H new ATOM 0 HG11 VAL A 47 2.209 5.967 1.836 1.00 0.55 H new ATOM 0 HG12 VAL A 47 3.031 4.852 2.953 1.00 0.55 H new ATOM 0 HG13 VAL A 47 2.156 4.212 1.541 1.00 0.55 H new ATOM 0 HG21 VAL A 47 -0.236 6.146 1.839 1.00 0.54 H new ATOM 0 HG22 VAL A 47 -0.423 4.404 1.529 1.00 0.54 H new ATOM 0 HG23 VAL A 47 -1.218 5.148 2.937 1.00 0.54 H new ATOM 695 N VAL A 48 1.667 4.284 5.871 1.00 0.19 N ATOM 696 CA VAL A 48 2.522 4.422 7.030 1.00 0.23 C ATOM 697 C VAL A 48 2.560 3.105 7.850 1.00 0.23 C ATOM 698 O VAL A 48 3.429 2.893 8.700 1.00 0.35 O ATOM 699 CB VAL A 48 2.059 5.644 7.892 1.00 0.31 C ATOM 700 CG1 VAL A 48 2.955 5.880 9.087 1.00 0.42 C ATOM 701 CG2 VAL A 48 2.001 6.902 7.029 1.00 0.33 C ATOM 0 H VAL A 48 0.870 4.920 5.893 1.00 0.19 H new ATOM 0 HA VAL A 48 3.543 4.616 6.701 1.00 0.23 H new ATOM 0 HB VAL A 48 1.065 5.411 8.273 1.00 0.31 H new ATOM 0 HG11 VAL A 48 2.590 6.738 9.651 1.00 0.42 H new ATOM 0 HG12 VAL A 48 2.950 4.997 9.726 1.00 0.42 H new ATOM 0 HG13 VAL A 48 3.972 6.075 8.746 1.00 0.42 H new ATOM 0 HG21 VAL A 48 1.678 7.746 7.638 1.00 0.33 H new ATOM 0 HG22 VAL A 48 2.990 7.108 6.619 1.00 0.33 H new ATOM 0 HG23 VAL A 48 1.294 6.751 6.213 1.00 0.33 H new ATOM 711 N ALA A 49 1.566 2.260 7.640 1.00 0.18 N ATOM 712 CA ALA A 49 1.549 0.980 8.253 1.00 0.18 C ATOM 713 C ALA A 49 2.312 -0.010 7.389 1.00 0.17 C ATOM 714 O ALA A 49 3.042 -0.868 7.892 1.00 0.21 O ATOM 715 CB ALA A 49 0.131 0.497 8.505 1.00 0.20 C ATOM 0 H ALA A 49 0.763 2.456 7.042 1.00 0.18 H new ATOM 0 HA ALA A 49 2.037 1.059 9.224 1.00 0.18 H new ATOM 0 HB1 ALA A 49 0.160 -0.486 8.975 1.00 0.20 H new ATOM 0 HB2 ALA A 49 -0.381 1.199 9.163 1.00 0.20 H new ATOM 0 HB3 ALA A 49 -0.405 0.431 7.558 1.00 0.20 H new ATOM 721 N ALA A 50 2.136 0.135 6.081 1.00 0.16 N ATOM 722 CA ALA A 50 2.737 -0.722 5.081 1.00 0.18 C ATOM 723 C ALA A 50 4.238 -0.668 5.137 1.00 0.18 C ATOM 724 O ALA A 50 4.877 -1.656 5.482 1.00 0.21 O ATOM 725 CB ALA A 50 2.245 -0.338 3.674 1.00 0.18 C ATOM 0 H ALA A 50 1.555 0.873 5.682 1.00 0.16 H new ATOM 0 HA ALA A 50 2.429 -1.745 5.298 1.00 0.18 H new ATOM 0 HB1 ALA A 50 2.707 -0.993 2.936 1.00 0.18 H new ATOM 0 HB2 ALA A 50 1.161 -0.445 3.626 1.00 0.18 H new ATOM 0 HB3 ALA A 50 2.517 0.696 3.463 1.00 0.18 H new ATOM 731 N GLU A 51 4.794 0.477 4.860 1.00 0.18 N ATOM 732 CA GLU A 51 6.221 0.605 4.756 1.00 0.23 C ATOM 733 C GLU A 51 6.993 0.228 6.017 1.00 0.23 C ATOM 734 O GLU A 51 7.965 -0.525 5.929 1.00 0.30 O ATOM 735 CB GLU A 51 6.637 1.895 4.058 1.00 0.29 C ATOM 736 CG GLU A 51 5.849 3.175 4.404 1.00 0.31 C ATOM 737 CD GLU A 51 6.022 3.739 5.775 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.594 3.122 6.734 1.00 0.51 O ATOM 739 OE2 GLU A 51 6.540 4.875 5.885 1.00 0.64 O ATOM 0 H GLU A 51 4.277 1.342 4.701 1.00 0.18 H new ATOM 0 HA GLU A 51 6.552 -0.181 4.077 1.00 0.23 H new ATOM 0 HB2 GLU A 51 7.688 2.076 4.283 1.00 0.29 H new ATOM 0 HB3 GLU A 51 6.564 1.735 2.982 1.00 0.29 H new ATOM 0 HG2 GLU A 51 6.127 3.946 3.685 1.00 0.31 H new ATOM 0 HG3 GLU A 51 4.789 2.968 4.256 1.00 0.31 H new ATOM 746 N GLU A 52 6.513 0.677 7.152 1.00 0.22 N ATOM 747 CA GLU A 52 7.025 0.297 8.470 1.00 0.26 C ATOM 748 C GLU A 52 7.053 -1.227 8.666 1.00 0.24 C ATOM 749 O GLU A 52 8.008 -1.784 9.225 1.00 0.35 O ATOM 750 CB GLU A 52 6.149 0.933 9.546 1.00 0.33 C ATOM 751 CG GLU A 52 6.508 2.362 9.877 1.00 0.46 C ATOM 752 CD GLU A 52 7.867 2.468 10.532 1.00 1.20 C ATOM 753 OE1 GLU A 52 8.004 2.032 11.698 1.00 1.50 O ATOM 754 OE2 GLU A 52 8.809 3.019 9.935 1.00 2.07 O ATOM 0 H GLU A 52 5.735 1.335 7.198 1.00 0.22 H new ATOM 0 HA GLU A 52 8.052 0.655 8.547 1.00 0.26 H new ATOM 0 HB2 GLU A 52 5.110 0.898 9.219 1.00 0.33 H new ATOM 0 HB3 GLU A 52 6.217 0.334 10.454 1.00 0.33 H new ATOM 0 HG2 GLU A 52 6.498 2.959 8.965 1.00 0.46 H new ATOM 0 HG3 GLU A 52 5.752 2.781 10.541 1.00 0.46 H new ATOM 761 N ARG A 53 6.028 -1.890 8.171 1.00 0.18 N ATOM 762 CA ARG A 53 5.894 -3.323 8.324 1.00 0.21 C ATOM 763 C ARG A 53 6.819 -4.051 7.380 1.00 0.24 C ATOM 764 O ARG A 53 7.376 -5.097 7.718 1.00 0.37 O ATOM 765 CB ARG A 53 4.444 -3.751 8.057 1.00 0.25 C ATOM 766 CG ARG A 53 4.185 -5.252 8.184 1.00 0.41 C ATOM 767 CD ARG A 53 2.709 -5.570 8.014 1.00 0.49 C ATOM 768 NE ARG A 53 1.889 -4.938 9.065 1.00 1.36 N ATOM 769 CZ ARG A 53 0.569 -5.083 9.218 1.00 1.55 C ATOM 770 NH1 ARG A 53 -0.068 -6.101 8.642 1.00 1.19 N ATOM 771 NH2 ARG A 53 -0.095 -4.263 10.019 1.00 2.48 N ATOM 0 H ARG A 53 5.267 -1.452 7.653 1.00 0.18 H new ATOM 0 HA ARG A 53 6.164 -3.582 9.348 1.00 0.21 H new ATOM 0 HB2 ARG A 53 3.791 -3.224 8.752 1.00 0.25 H new ATOM 0 HB3 ARG A 53 4.165 -3.432 7.053 1.00 0.25 H new ATOM 0 HG2 ARG A 53 4.764 -5.789 7.433 1.00 0.41 H new ATOM 0 HG3 ARG A 53 4.525 -5.601 9.159 1.00 0.41 H new ATOM 0 HD2 ARG A 53 2.373 -5.227 7.035 1.00 0.49 H new ATOM 0 HD3 ARG A 53 2.564 -6.650 8.040 1.00 0.49 H new ATOM 0 HE ARG A 53 2.372 -4.338 9.734 1.00 1.36 H new ATOM 0 HH11 ARG A 53 0.452 -6.776 8.080 1.00 1.19 H new ATOM 0 HH12 ARG A 53 -1.075 -6.206 8.763 1.00 1.19 H new ATOM 0 HH21 ARG A 53 0.401 -3.524 10.517 1.00 2.48 H new ATOM 0 HH22 ARG A 53 -1.102 -4.371 10.138 1.00 2.48 H new ATOM 785 N PHE A 54 7.004 -3.499 6.208 1.00 0.20 N ATOM 786 CA PHE A 54 7.761 -4.201 5.207 1.00 0.26 C ATOM 787 C PHE A 54 9.235 -3.939 5.335 1.00 0.37 C ATOM 788 O PHE A 54 10.009 -4.898 5.289 1.00 0.81 O ATOM 789 CB PHE A 54 7.285 -3.852 3.803 1.00 0.18 C ATOM 790 CG PHE A 54 5.814 -3.936 3.638 1.00 0.14 C ATOM 791 CD1 PHE A 54 5.109 -4.894 4.304 1.00 0.27 C ATOM 792 CD2 PHE A 54 5.138 -3.079 2.788 1.00 0.19 C ATOM 793 CE1 PHE A 54 3.764 -5.006 4.138 1.00 0.36 C ATOM 794 CE2 PHE A 54 3.792 -3.194 2.611 1.00 0.29 C ATOM 795 CZ PHE A 54 3.085 -4.022 3.377 1.00 0.33 C ATOM 0 H PHE A 54 6.649 -2.585 5.928 1.00 0.20 H new ATOM 0 HA PHE A 54 7.592 -5.265 5.375 1.00 0.26 H new ATOM 0 HB2 PHE A 54 7.613 -2.842 3.558 1.00 0.18 H new ATOM 0 HB3 PHE A 54 7.761 -4.524 3.089 1.00 0.18 H new ATOM 0 HD1 PHE A 54 5.624 -5.571 4.970 1.00 0.27 H new ATOM 0 HD2 PHE A 54 5.683 -2.311 2.259 1.00 0.19 H new ATOM 0 HE1 PHE A 54 3.223 -5.830 4.578 1.00 0.36 H new ATOM 0 HE2 PHE A 54 3.297 -2.612 1.847 1.00 0.29 H new ATOM 0 HZ PHE A 54 2.009 -3.945 3.418 1.00 0.33 H new ATOM 805 N ASP A 55 9.614 -2.640 5.536 1.00 0.23 N ATOM 806 CA ASP A 55 11.028 -2.187 5.723 1.00 0.30 C ATOM 807 C ASP A 55 11.236 -0.721 5.328 1.00 0.21 C ATOM 808 O ASP A 55 11.988 0.007 5.984 1.00 0.44 O ATOM 809 CB ASP A 55 12.043 -3.002 4.903 1.00 0.60 C ATOM 810 CG ASP A 55 13.476 -2.605 5.162 1.00 1.22 C ATOM 811 OD1 ASP A 55 14.068 -3.113 6.129 1.00 1.56 O ATOM 812 OD2 ASP A 55 14.040 -1.812 4.393 1.00 1.99 O ATOM 0 H ASP A 55 8.942 -1.874 5.573 1.00 0.23 H new ATOM 0 HA ASP A 55 11.202 -2.332 6.789 1.00 0.30 H new ATOM 0 HB2 ASP A 55 11.919 -4.060 5.133 1.00 0.60 H new ATOM 0 HB3 ASP A 55 11.825 -2.879 3.842 1.00 0.60 H new ATOM 817 N VAL A 56 10.564 -0.292 4.273 1.00 0.17 N ATOM 818 CA VAL A 56 10.872 0.996 3.653 1.00 0.21 C ATOM 819 C VAL A 56 10.237 2.189 4.433 1.00 0.20 C ATOM 820 O VAL A 56 9.575 1.997 5.445 1.00 0.21 O ATOM 821 CB VAL A 56 10.462 1.003 2.124 1.00 0.27 C ATOM 822 CG1 VAL A 56 9.000 1.210 1.937 1.00 0.29 C ATOM 823 CG2 VAL A 56 11.242 1.991 1.308 1.00 0.37 C ATOM 0 H VAL A 56 9.806 -0.809 3.827 1.00 0.17 H new ATOM 0 HA VAL A 56 11.952 1.134 3.705 1.00 0.21 H new ATOM 0 HB VAL A 56 10.716 0.010 1.753 1.00 0.27 H new ATOM 0 HG11 VAL A 56 8.765 1.207 0.873 1.00 0.29 H new ATOM 0 HG12 VAL A 56 8.453 0.407 2.431 1.00 0.29 H new ATOM 0 HG13 VAL A 56 8.710 2.167 2.370 1.00 0.29 H new ATOM 0 HG21 VAL A 56 10.913 1.946 0.270 1.00 0.37 H new ATOM 0 HG22 VAL A 56 11.077 2.996 1.698 1.00 0.37 H new ATOM 0 HG23 VAL A 56 12.304 1.751 1.363 1.00 0.37 H new ATOM 833 N LYS A 57 10.483 3.389 3.975 1.00 0.25 N ATOM 834 CA LYS A 57 9.884 4.578 4.508 1.00 0.25 C ATOM 835 C LYS A 57 9.399 5.399 3.341 1.00 0.22 C ATOM 836 O LYS A 57 10.161 5.668 2.400 1.00 0.28 O ATOM 837 CB LYS A 57 10.911 5.349 5.358 1.00 0.33 C ATOM 838 CG LYS A 57 10.401 6.611 6.061 1.00 0.44 C ATOM 839 CD LYS A 57 9.076 6.402 6.807 1.00 0.89 C ATOM 840 CE LYS A 57 9.037 5.140 7.678 1.00 1.46 C ATOM 841 NZ LYS A 57 9.982 5.141 8.799 1.00 2.12 N ATOM 0 H LYS A 57 11.123 3.567 3.201 1.00 0.25 H new ATOM 0 HA LYS A 57 9.045 4.340 5.162 1.00 0.25 H new ATOM 0 HB2 LYS A 57 11.306 4.672 6.115 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.745 5.629 4.715 1.00 0.33 H new ATOM 0 HG2 LYS A 57 11.157 6.954 6.768 1.00 0.44 H new ATOM 0 HG3 LYS A 57 10.272 7.402 5.322 1.00 0.44 H new ATOM 0 HD2 LYS A 57 8.886 7.271 7.437 1.00 0.89 H new ATOM 0 HD3 LYS A 57 8.266 6.353 6.079 1.00 0.89 H new ATOM 0 HE2 LYS A 57 8.028 5.017 8.071 1.00 1.46 H new ATOM 0 HE3 LYS A 57 9.242 4.274 7.049 1.00 1.46 H new ATOM 0 HZ1 LYS A 57 9.648 4.486 9.535 1.00 2.12 H new ATOM 0 HZ2 LYS A 57 10.918 4.837 8.464 1.00 2.12 H new ATOM 0 HZ3 LYS A 57 10.051 6.100 9.194 1.00 2.12 H new ATOM 855 N ILE A 58 8.145 5.747 3.361 1.00 0.20 N ATOM 856 CA ILE A 58 7.556 6.449 2.254 1.00 0.19 C ATOM 857 C ILE A 58 7.164 7.868 2.662 1.00 0.21 C ATOM 858 O ILE A 58 6.366 8.057 3.579 1.00 0.25 O ATOM 859 CB ILE A 58 6.330 5.667 1.697 1.00 0.19 C ATOM 860 CG1 ILE A 58 6.772 4.247 1.304 1.00 0.22 C ATOM 861 CG2 ILE A 58 5.726 6.387 0.496 1.00 0.20 C ATOM 862 CD1 ILE A 58 5.668 3.342 0.820 1.00 0.24 C ATOM 0 H ILE A 58 7.507 5.556 4.134 1.00 0.20 H new ATOM 0 HA ILE A 58 8.298 6.521 1.459 1.00 0.19 H new ATOM 0 HB ILE A 58 5.564 5.609 2.470 1.00 0.19 H new ATOM 0 HG12 ILE A 58 7.527 4.322 0.522 1.00 0.22 H new ATOM 0 HG13 ILE A 58 7.250 3.781 2.166 1.00 0.22 H new ATOM 0 HG21 ILE A 58 4.871 5.821 0.125 1.00 0.20 H new ATOM 0 HG22 ILE A 58 5.400 7.383 0.795 1.00 0.20 H new ATOM 0 HG23 ILE A 58 6.475 6.472 -0.292 1.00 0.20 H new ATOM 0 HD11 ILE A 58 6.082 2.366 0.568 1.00 0.24 H new ATOM 0 HD12 ILE A 58 4.921 3.228 1.605 1.00 0.24 H new ATOM 0 HD13 ILE A 58 5.202 3.777 -0.064 1.00 0.24 H new ATOM 874 N PRO A 59 7.757 8.878 2.005 1.00 0.23 N ATOM 875 CA PRO A 59 7.449 10.299 2.249 1.00 0.28 C ATOM 876 C PRO A 59 6.034 10.619 1.816 1.00 0.24 C ATOM 877 O PRO A 59 5.516 9.970 0.900 1.00 0.21 O ATOM 878 CB PRO A 59 8.413 11.019 1.304 1.00 0.33 C ATOM 879 CG PRO A 59 8.656 10.024 0.235 1.00 0.30 C ATOM 880 CD PRO A 59 8.779 8.730 0.960 1.00 0.25 C ATOM 0 HA PRO A 59 7.543 10.576 3.299 1.00 0.28 H new ATOM 0 HB2 PRO A 59 7.977 11.936 0.907 1.00 0.33 H new ATOM 0 HB3 PRO A 59 9.337 11.299 1.810 1.00 0.33 H new ATOM 0 HG2 PRO A 59 7.836 10.002 -0.482 1.00 0.30 H new ATOM 0 HG3 PRO A 59 9.563 10.254 -0.325 1.00 0.30 H new ATOM 0 HD2 PRO A 59 8.581 7.877 0.311 1.00 0.25 H new ATOM 0 HD3 PRO A 59 9.775 8.588 1.379 1.00 0.25 H new ATOM 888 N ASP A 60 5.439 11.641 2.420 1.00 0.30 N ATOM 889 CA ASP A 60 4.055 12.071 2.108 1.00 0.34 C ATOM 890 C ASP A 60 3.855 12.281 0.614 1.00 0.31 C ATOM 891 O ASP A 60 2.812 11.924 0.070 1.00 0.36 O ATOM 892 CB ASP A 60 3.666 13.353 2.865 1.00 0.51 C ATOM 893 CG ASP A 60 3.534 13.161 4.356 1.00 1.25 C ATOM 894 OD1 ASP A 60 4.538 13.263 5.070 1.00 1.98 O ATOM 895 OD2 ASP A 60 2.409 12.904 4.844 1.00 1.92 O ATOM 0 H ASP A 60 5.891 12.203 3.141 1.00 0.30 H new ATOM 0 HA ASP A 60 3.403 11.263 2.439 1.00 0.34 H new ATOM 0 HB2 ASP A 60 4.416 14.120 2.671 1.00 0.51 H new ATOM 0 HB3 ASP A 60 2.720 13.725 2.470 1.00 0.51 H new ATOM 900 N ASP A 61 4.888 12.816 -0.052 1.00 0.30 N ATOM 901 CA ASP A 61 4.854 13.051 -1.509 1.00 0.37 C ATOM 902 C ASP A 61 4.632 11.756 -2.253 1.00 0.33 C ATOM 903 O ASP A 61 3.824 11.688 -3.150 1.00 0.46 O ATOM 904 CB ASP A 61 6.152 13.681 -2.054 1.00 0.50 C ATOM 905 CG ASP A 61 6.484 15.047 -1.504 1.00 1.16 C ATOM 906 OD1 ASP A 61 5.723 16.001 -1.778 1.00 1.16 O ATOM 907 OD2 ASP A 61 7.496 15.196 -0.783 1.00 2.06 O ATOM 0 H ASP A 61 5.762 13.096 0.394 1.00 0.30 H new ATOM 0 HA ASP A 61 4.032 13.748 -1.670 1.00 0.37 H new ATOM 0 HB2 ASP A 61 6.982 13.008 -1.838 1.00 0.50 H new ATOM 0 HB3 ASP A 61 6.074 13.753 -3.139 1.00 0.50 H new ATOM 912 N ASP A 62 5.335 10.715 -1.851 1.00 0.25 N ATOM 913 CA ASP A 62 5.229 9.432 -2.538 1.00 0.25 C ATOM 914 C ASP A 62 4.057 8.634 -2.085 1.00 0.23 C ATOM 915 O ASP A 62 3.524 7.840 -2.857 1.00 0.28 O ATOM 916 CB ASP A 62 6.497 8.603 -2.486 1.00 0.26 C ATOM 917 CG ASP A 62 7.515 9.058 -3.486 1.00 0.36 C ATOM 918 OD1 ASP A 62 7.190 9.178 -4.685 1.00 0.52 O ATOM 919 OD2 ASP A 62 8.652 9.361 -3.082 1.00 0.44 O ATOM 0 H ASP A 62 5.981 10.726 -1.061 1.00 0.25 H new ATOM 0 HA ASP A 62 5.072 9.695 -3.584 1.00 0.25 H new ATOM 0 HB2 ASP A 62 6.924 8.659 -1.485 1.00 0.26 H new ATOM 0 HB3 ASP A 62 6.252 7.557 -2.670 1.00 0.26 H new ATOM 924 N VAL A 63 3.658 8.835 -0.833 1.00 0.22 N ATOM 925 CA VAL A 63 2.455 8.222 -0.273 1.00 0.26 C ATOM 926 C VAL A 63 1.292 8.517 -1.209 1.00 0.29 C ATOM 927 O VAL A 63 0.636 7.614 -1.709 1.00 0.38 O ATOM 928 CB VAL A 63 2.150 8.825 1.149 1.00 0.27 C ATOM 929 CG1 VAL A 63 0.801 8.395 1.664 1.00 0.31 C ATOM 930 CG2 VAL A 63 3.205 8.422 2.156 1.00 0.27 C ATOM 0 H VAL A 63 4.161 9.430 -0.174 1.00 0.22 H new ATOM 0 HA VAL A 63 2.601 7.147 -0.170 1.00 0.26 H new ATOM 0 HB VAL A 63 2.155 9.908 1.028 1.00 0.27 H new ATOM 0 HG11 VAL A 63 0.630 8.833 2.647 1.00 0.31 H new ATOM 0 HG12 VAL A 63 0.025 8.732 0.977 1.00 0.31 H new ATOM 0 HG13 VAL A 63 0.770 7.308 1.741 1.00 0.31 H new ATOM 0 HG21 VAL A 63 2.965 8.855 3.127 1.00 0.27 H new ATOM 0 HG22 VAL A 63 3.232 7.336 2.239 1.00 0.27 H new ATOM 0 HG23 VAL A 63 4.179 8.785 1.828 1.00 0.27 H new ATOM 940 N LYS A 64 1.120 9.783 -1.495 1.00 0.27 N ATOM 941 CA LYS A 64 0.027 10.265 -2.328 1.00 0.34 C ATOM 942 C LYS A 64 0.228 9.978 -3.846 1.00 0.32 C ATOM 943 O LYS A 64 -0.637 10.309 -4.670 1.00 0.38 O ATOM 944 CB LYS A 64 -0.190 11.750 -2.061 1.00 0.44 C ATOM 945 CG LYS A 64 0.970 12.639 -2.475 1.00 0.83 C ATOM 946 CD LYS A 64 0.841 14.038 -1.911 1.00 0.73 C ATOM 947 CE LYS A 64 -0.487 14.670 -2.293 1.00 1.59 C ATOM 948 NZ LYS A 64 -0.624 16.035 -1.767 1.00 2.16 N ATOM 0 H LYS A 64 1.736 10.522 -1.157 1.00 0.27 H new ATOM 0 HA LYS A 64 -0.868 9.708 -2.052 1.00 0.34 H new ATOM 0 HB2 LYS A 64 -1.087 12.074 -2.589 1.00 0.44 H new ATOM 0 HB3 LYS A 64 -0.378 11.891 -0.997 1.00 0.44 H new ATOM 0 HG2 LYS A 64 1.906 12.196 -2.135 1.00 0.83 H new ATOM 0 HG3 LYS A 64 1.018 12.690 -3.563 1.00 0.83 H new ATOM 0 HD2 LYS A 64 0.930 14.004 -0.825 1.00 0.73 H new ATOM 0 HD3 LYS A 64 1.659 14.657 -2.279 1.00 0.73 H new ATOM 0 HE2 LYS A 64 -0.579 14.690 -3.379 1.00 1.59 H new ATOM 0 HE3 LYS A 64 -1.303 14.053 -1.915 1.00 1.59 H new ATOM 0 HZ1 LYS A 64 -1.544 16.426 -2.052 1.00 2.16 H new ATOM 0 HZ2 LYS A 64 -0.563 16.015 -0.729 1.00 2.16 H new ATOM 0 HZ3 LYS A 64 0.138 16.632 -2.147 1.00 2.16 H new ATOM 962 N ASN A 65 1.354 9.380 -4.218 1.00 0.26 N ATOM 963 CA ASN A 65 1.633 9.051 -5.604 1.00 0.29 C ATOM 964 C ASN A 65 1.159 7.677 -5.866 1.00 0.28 C ATOM 965 O ASN A 65 0.690 7.358 -6.959 1.00 0.42 O ATOM 966 CB ASN A 65 3.117 9.107 -5.914 1.00 0.36 C ATOM 967 CG ASN A 65 3.659 10.514 -6.036 1.00 0.90 C ATOM 968 OD1 ASN A 65 2.930 11.438 -6.419 1.00 1.59 O ATOM 969 ND2 ASN A 65 4.938 10.699 -5.757 1.00 1.43 N ATOM 0 H ASN A 65 2.093 9.112 -3.568 1.00 0.26 H new ATOM 0 HA ASN A 65 1.123 9.782 -6.232 1.00 0.29 H new ATOM 0 HB2 ASN A 65 3.663 8.583 -5.130 1.00 0.36 H new ATOM 0 HB3 ASN A 65 3.305 8.572 -6.845 1.00 0.36 H new ATOM 0 HD21 ASN A 65 5.353 11.626 -5.855 1.00 1.43 H new ATOM 0 HD22 ASN A 65 5.510 9.915 -5.444 1.00 1.43 H new ATOM 976 N LEU A 66 1.265 6.858 -4.845 1.00 0.21 N ATOM 977 CA LEU A 66 0.822 5.534 -4.912 1.00 0.23 C ATOM 978 C LEU A 66 -0.680 5.595 -4.980 1.00 0.25 C ATOM 979 O LEU A 66 -1.311 6.395 -4.292 1.00 0.31 O ATOM 980 CB LEU A 66 1.267 4.733 -3.658 1.00 0.22 C ATOM 981 CG LEU A 66 2.762 4.794 -3.261 1.00 0.21 C ATOM 982 CD1 LEU A 66 3.059 3.851 -2.093 1.00 0.22 C ATOM 983 CD2 LEU A 66 3.669 4.493 -4.441 1.00 0.23 C ATOM 0 H LEU A 66 1.670 7.120 -3.946 1.00 0.21 H new ATOM 0 HA LEU A 66 1.245 5.028 -5.780 1.00 0.23 H new ATOM 0 HB2 LEU A 66 0.680 5.084 -2.810 1.00 0.22 H new ATOM 0 HB3 LEU A 66 1.004 3.687 -3.817 1.00 0.22 H new ATOM 0 HG LEU A 66 2.970 5.814 -2.938 1.00 0.21 H new ATOM 0 HD11 LEU A 66 4.116 3.914 -1.835 1.00 0.22 H new ATOM 0 HD12 LEU A 66 2.457 4.139 -1.231 1.00 0.22 H new ATOM 0 HD13 LEU A 66 2.816 2.828 -2.380 1.00 0.22 H new ATOM 0 HD21 LEU A 66 4.710 4.546 -4.122 1.00 0.23 H new ATOM 0 HD22 LEU A 66 3.455 3.493 -4.819 1.00 0.23 H new ATOM 0 HD23 LEU A 66 3.494 5.224 -5.230 1.00 0.23 H new ATOM 995 N LYS A 67 -1.226 4.870 -5.856 1.00 0.28 N ATOM 996 CA LYS A 67 -2.666 4.785 -5.947 1.00 0.34 C ATOM 997 C LYS A 67 -3.099 3.349 -5.951 1.00 0.30 C ATOM 998 O LYS A 67 -4.159 2.997 -5.420 1.00 0.38 O ATOM 999 CB LYS A 67 -3.301 5.599 -7.128 1.00 0.46 C ATOM 1000 CG LYS A 67 -2.347 6.260 -8.139 1.00 1.05 C ATOM 1001 CD LYS A 67 -1.643 5.266 -9.035 1.00 1.26 C ATOM 1002 CE LYS A 67 -0.675 5.961 -9.984 1.00 1.83 C ATOM 1003 NZ LYS A 67 0.090 4.994 -10.801 1.00 2.55 N ATOM 0 H LYS A 67 -0.718 4.310 -6.541 1.00 0.28 H new ATOM 0 HA LYS A 67 -3.056 5.274 -5.055 1.00 0.34 H new ATOM 0 HB2 LYS A 67 -3.961 4.929 -7.679 1.00 0.46 H new ATOM 0 HB3 LYS A 67 -3.927 6.381 -6.697 1.00 0.46 H new ATOM 0 HG2 LYS A 67 -2.911 6.959 -8.756 1.00 1.05 H new ATOM 0 HG3 LYS A 67 -1.601 6.842 -7.597 1.00 1.05 H new ATOM 0 HD2 LYS A 67 -1.101 4.544 -8.424 1.00 1.26 H new ATOM 0 HD3 LYS A 67 -2.381 4.707 -9.611 1.00 1.26 H new ATOM 0 HE2 LYS A 67 -1.229 6.632 -10.640 1.00 1.83 H new ATOM 0 HE3 LYS A 67 0.017 6.577 -9.409 1.00 1.83 H new ATOM 0 HZ1 LYS A 67 0.635 5.505 -11.524 1.00 2.55 H new ATOM 0 HZ2 LYS A 67 0.741 4.461 -10.189 1.00 2.55 H new ATOM 0 HZ3 LYS A 67 -0.567 4.335 -11.265 1.00 2.55 H new ATOM 1017 N THR A 68 -2.272 2.503 -6.515 1.00 0.23 N ATOM 1018 CA THR A 68 -2.549 1.124 -6.529 1.00 0.19 C ATOM 1019 C THR A 68 -1.546 0.421 -5.650 1.00 0.18 C ATOM 1020 O THR A 68 -0.552 1.031 -5.213 1.00 0.20 O ATOM 1021 CB THR A 68 -2.468 0.512 -7.953 1.00 0.18 C ATOM 1022 OG1 THR A 68 -1.106 0.462 -8.396 1.00 0.21 O ATOM 1023 CG2 THR A 68 -3.278 1.326 -8.954 1.00 0.22 C ATOM 0 H THR A 68 -1.398 2.768 -6.969 1.00 0.23 H new ATOM 0 HA THR A 68 -3.569 0.990 -6.167 1.00 0.19 H new ATOM 0 HB THR A 68 -2.881 -0.495 -7.898 1.00 0.18 H new ATOM 0 HG1 THR A 68 -0.809 1.363 -8.643 1.00 0.21 H new ATOM 0 HG21 THR A 68 -3.200 0.871 -9.941 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.323 1.346 -8.645 1.00 0.22 H new ATOM 0 HG23 THR A 68 -2.891 2.344 -8.993 1.00 0.22 H new ATOM 1031 N VAL A 69 -1.739 -0.866 -5.425 1.00 0.19 N ATOM 1032 CA VAL A 69 -0.773 -1.617 -4.685 1.00 0.18 C ATOM 1033 C VAL A 69 0.365 -1.993 -5.586 1.00 0.15 C ATOM 1034 O VAL A 69 1.452 -2.329 -5.143 1.00 0.17 O ATOM 1035 CB VAL A 69 -1.372 -2.805 -3.842 1.00 0.34 C ATOM 1036 CG1 VAL A 69 -2.840 -2.989 -4.146 1.00 1.05 C ATOM 1037 CG2 VAL A 69 -0.604 -4.125 -3.991 1.00 1.21 C ATOM 0 H VAL A 69 -2.549 -1.397 -5.744 1.00 0.19 H new ATOM 0 HA VAL A 69 -0.374 -0.972 -3.902 1.00 0.18 H new ATOM 0 HB VAL A 69 -1.258 -2.519 -2.796 1.00 0.34 H new ATOM 0 HG11 VAL A 69 -3.234 -3.815 -3.553 1.00 1.05 H new ATOM 0 HG12 VAL A 69 -3.380 -2.075 -3.899 1.00 1.05 H new ATOM 0 HG13 VAL A 69 -2.967 -3.210 -5.206 1.00 1.05 H new ATOM 0 HG21 VAL A 69 -1.078 -4.893 -3.380 1.00 1.21 H new ATOM 0 HG22 VAL A 69 -0.613 -4.435 -5.036 1.00 1.21 H new ATOM 0 HG23 VAL A 69 0.426 -3.986 -3.663 1.00 1.21 H new ATOM 1047 N GLY A 70 0.131 -1.810 -6.878 1.00 0.14 N ATOM 1048 CA GLY A 70 1.174 -2.056 -7.838 1.00 0.16 C ATOM 1049 C GLY A 70 2.235 -1.005 -7.700 1.00 0.19 C ATOM 1050 O GLY A 70 3.418 -1.290 -7.789 1.00 0.33 O ATOM 0 H GLY A 70 -0.757 -1.498 -7.271 1.00 0.14 H new ATOM 0 HA2 GLY A 70 1.604 -3.045 -7.680 1.00 0.16 H new ATOM 0 HA3 GLY A 70 0.764 -2.044 -8.848 1.00 0.16 H new ATOM 1054 N ASP A 71 1.786 0.213 -7.440 1.00 0.17 N ATOM 1055 CA ASP A 71 2.676 1.342 -7.199 1.00 0.20 C ATOM 1056 C ASP A 71 3.357 1.143 -5.899 1.00 0.17 C ATOM 1057 O ASP A 71 4.574 1.149 -5.829 1.00 0.20 O ATOM 1058 CB ASP A 71 1.906 2.656 -7.077 1.00 0.32 C ATOM 1059 CG ASP A 71 1.080 3.002 -8.248 1.00 0.87 C ATOM 1060 OD1 ASP A 71 1.650 3.444 -9.247 1.00 1.28 O ATOM 1061 OD2 ASP A 71 -0.149 2.822 -8.212 1.00 1.39 O ATOM 0 H ASP A 71 0.795 0.448 -7.390 1.00 0.17 H new ATOM 0 HA ASP A 71 3.370 1.394 -8.038 1.00 0.20 H new ATOM 0 HB2 ASP A 71 1.262 2.603 -6.199 1.00 0.32 H new ATOM 0 HB3 ASP A 71 2.618 3.463 -6.902 1.00 0.32 H new ATOM 1066 N ALA A 72 2.535 0.935 -4.862 1.00 0.15 N ATOM 1067 CA ALA A 72 3.004 0.826 -3.484 1.00 0.13 C ATOM 1068 C ALA A 72 4.095 -0.151 -3.374 1.00 0.12 C ATOM 1069 O ALA A 72 5.206 0.201 -3.048 1.00 0.14 O ATOM 1070 CB ALA A 72 1.868 0.378 -2.573 1.00 0.13 C ATOM 0 H ALA A 72 1.524 0.838 -4.961 1.00 0.15 H new ATOM 0 HA ALA A 72 3.364 1.810 -3.183 1.00 0.13 H new ATOM 0 HB1 ALA A 72 2.232 0.301 -1.548 1.00 0.13 H new ATOM 0 HB2 ALA A 72 1.058 1.106 -2.616 1.00 0.13 H new ATOM 0 HB3 ALA A 72 1.500 -0.594 -2.901 1.00 0.13 H new ATOM 1076 N THR A 73 3.786 -1.343 -3.721 1.00 0.11 N ATOM 1077 CA THR A 73 4.681 -2.432 -3.614 1.00 0.13 C ATOM 1078 C THR A 73 6.019 -2.201 -4.333 1.00 0.16 C ATOM 1079 O THR A 73 7.087 -2.408 -3.749 1.00 0.24 O ATOM 1080 CB THR A 73 4.028 -3.676 -4.132 1.00 0.14 C ATOM 1081 OG1 THR A 73 2.785 -3.854 -3.454 1.00 0.15 O ATOM 1082 CG2 THR A 73 4.907 -4.831 -3.852 1.00 0.17 C ATOM 0 H THR A 73 2.873 -1.596 -4.100 1.00 0.11 H new ATOM 0 HA THR A 73 4.917 -2.539 -2.555 1.00 0.13 H new ATOM 0 HB THR A 73 3.858 -3.596 -5.206 1.00 0.14 H new ATOM 0 HG1 THR A 73 2.117 -3.242 -3.829 1.00 0.15 H new ATOM 0 HG21 THR A 73 4.440 -5.742 -4.226 1.00 0.17 H new ATOM 0 HG22 THR A 73 5.867 -4.686 -4.347 1.00 0.17 H new ATOM 0 HG23 THR A 73 5.063 -4.918 -2.777 1.00 0.17 H new ATOM 1090 N LYS A 74 5.949 -1.772 -5.566 1.00 0.17 N ATOM 1091 CA LYS A 74 7.111 -1.539 -6.380 1.00 0.20 C ATOM 1092 C LYS A 74 7.913 -0.393 -5.855 1.00 0.23 C ATOM 1093 O LYS A 74 9.111 -0.332 -6.030 1.00 0.45 O ATOM 1094 CB LYS A 74 6.680 -1.278 -7.788 1.00 0.25 C ATOM 1095 CG LYS A 74 6.681 -2.510 -8.680 1.00 0.98 C ATOM 1096 CD LYS A 74 5.768 -3.614 -8.172 1.00 2.21 C ATOM 1097 CE LYS A 74 5.834 -4.855 -9.061 1.00 2.92 C ATOM 1098 NZ LYS A 74 5.449 -4.577 -10.464 1.00 3.63 N ATOM 0 H LYS A 74 5.068 -1.572 -6.040 1.00 0.17 H new ATOM 0 HA LYS A 74 7.746 -2.424 -6.353 1.00 0.20 H new ATOM 0 HB2 LYS A 74 5.676 -0.853 -7.776 1.00 0.25 H new ATOM 0 HB3 LYS A 74 7.339 -0.527 -8.224 1.00 0.25 H new ATOM 0 HG2 LYS A 74 6.371 -2.224 -9.685 1.00 0.98 H new ATOM 0 HG3 LYS A 74 7.698 -2.894 -8.757 1.00 0.98 H new ATOM 0 HD2 LYS A 74 6.051 -3.880 -7.154 1.00 2.21 H new ATOM 0 HD3 LYS A 74 4.742 -3.249 -8.133 1.00 2.21 H new ATOM 0 HE2 LYS A 74 6.847 -5.258 -9.040 1.00 2.92 H new ATOM 0 HE3 LYS A 74 5.177 -5.623 -8.654 1.00 2.92 H new ATOM 0 HZ1 LYS A 74 5.347 -5.474 -10.980 1.00 3.63 H new ATOM 0 HZ2 LYS A 74 4.545 -4.063 -10.481 1.00 3.63 H new ATOM 0 HZ3 LYS A 74 6.184 -3.998 -10.918 1.00 3.63 H new ATOM 1112 N TYR A 75 7.255 0.513 -5.220 1.00 0.16 N ATOM 1113 CA TYR A 75 7.919 1.594 -4.603 1.00 0.16 C ATOM 1114 C TYR A 75 8.664 1.083 -3.379 1.00 0.16 C ATOM 1115 O TYR A 75 9.867 1.304 -3.222 1.00 0.19 O ATOM 1116 CB TYR A 75 6.919 2.647 -4.190 1.00 0.16 C ATOM 1117 CG TYR A 75 7.578 3.848 -3.598 1.00 0.18 C ATOM 1118 CD1 TYR A 75 8.208 4.791 -4.386 1.00 0.26 C ATOM 1119 CD2 TYR A 75 7.607 4.010 -2.239 1.00 0.21 C ATOM 1120 CE1 TYR A 75 8.851 5.862 -3.815 1.00 0.32 C ATOM 1121 CE2 TYR A 75 8.231 5.067 -1.666 1.00 0.26 C ATOM 1122 CZ TYR A 75 8.857 5.995 -2.443 1.00 0.28 C ATOM 1123 OH TYR A 75 9.511 7.060 -1.844 1.00 0.40 O ATOM 0 H TYR A 75 6.240 0.520 -5.117 1.00 0.16 H new ATOM 0 HA TYR A 75 8.624 2.038 -5.306 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.331 2.948 -5.057 1.00 0.16 H new ATOM 0 HB3 TYR A 75 6.224 2.222 -3.466 1.00 0.16 H new ATOM 0 HD1 TYR A 75 8.195 4.685 -5.461 1.00 0.26 H new ATOM 0 HD2 TYR A 75 7.122 3.279 -1.610 1.00 0.21 H new ATOM 0 HE1 TYR A 75 9.347 6.593 -4.435 1.00 0.32 H new ATOM 0 HE2 TYR A 75 8.232 5.174 -0.591 1.00 0.26 H new ATOM 0 HH TYR A 75 9.361 7.873 -2.369 1.00 0.40 H new ATOM 1133 N ILE A 76 7.927 0.379 -2.545 1.00 0.14 N ATOM 1134 CA ILE A 76 8.411 -0.164 -1.298 1.00 0.16 C ATOM 1135 C ILE A 76 9.605 -1.074 -1.524 1.00 0.17 C ATOM 1136 O ILE A 76 10.706 -0.726 -1.145 1.00 0.21 O ATOM 1137 CB ILE A 76 7.276 -0.964 -0.610 1.00 0.15 C ATOM 1138 CG1 ILE A 76 6.143 -0.042 -0.253 1.00 0.13 C ATOM 1139 CG2 ILE A 76 7.771 -1.657 0.651 1.00 0.19 C ATOM 1140 CD1 ILE A 76 4.845 -0.765 -0.047 1.00 0.13 C ATOM 0 H ILE A 76 6.946 0.164 -2.724 1.00 0.14 H new ATOM 0 HA ILE A 76 8.726 0.663 -0.662 1.00 0.16 H new ATOM 0 HB ILE A 76 6.933 -1.724 -1.312 1.00 0.15 H new ATOM 0 HG12 ILE A 76 6.398 0.503 0.656 1.00 0.13 H new ATOM 0 HG13 ILE A 76 6.020 0.697 -1.044 1.00 0.13 H new ATOM 0 HG21 ILE A 76 6.950 -2.209 1.109 1.00 0.19 H new ATOM 0 HG22 ILE A 76 8.575 -2.348 0.395 1.00 0.19 H new ATOM 0 HG23 ILE A 76 8.143 -0.911 1.354 1.00 0.19 H new ATOM 0 HD11 ILE A 76 4.065 -0.047 0.208 1.00 0.13 H new ATOM 0 HD12 ILE A 76 4.571 -1.288 -0.963 1.00 0.13 H new ATOM 0 HD13 ILE A 76 4.954 -1.485 0.764 1.00 0.13 H new ATOM 1152 N LEU A 77 9.367 -2.203 -2.197 1.00 0.17 N ATOM 1153 CA LEU A 77 10.348 -3.267 -2.438 1.00 0.20 C ATOM 1154 C LEU A 77 11.625 -2.705 -2.992 1.00 0.22 C ATOM 1155 O LEU A 77 12.701 -2.922 -2.456 1.00 0.29 O ATOM 1156 CB LEU A 77 9.730 -4.215 -3.472 1.00 0.23 C ATOM 1157 CG LEU A 77 10.380 -5.571 -3.788 1.00 0.78 C ATOM 1158 CD1 LEU A 77 9.476 -6.258 -4.739 1.00 1.08 C ATOM 1159 CD2 LEU A 77 11.765 -5.462 -4.430 1.00 1.44 C ATOM 0 H LEU A 77 8.455 -2.409 -2.604 1.00 0.17 H new ATOM 0 HA LEU A 77 10.583 -3.778 -1.504 1.00 0.20 H new ATOM 0 HB2 LEU A 77 8.709 -4.418 -3.150 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.665 -3.665 -4.411 1.00 0.23 H new ATOM 0 HG LEU A 77 10.521 -6.108 -2.850 1.00 0.78 H new ATOM 0 HD11 LEU A 77 9.892 -7.231 -4.998 1.00 1.08 H new ATOM 0 HD12 LEU A 77 8.497 -6.393 -4.278 1.00 1.08 H new ATOM 0 HD13 LEU A 77 9.372 -5.656 -5.642 1.00 1.08 H new ATOM 0 HD21 LEU A 77 12.157 -6.461 -4.622 1.00 1.44 H new ATOM 0 HD22 LEU A 77 11.688 -4.915 -5.370 1.00 1.44 H new ATOM 0 HD23 LEU A 77 12.438 -4.932 -3.756 1.00 1.44 H new ATOM 1171 N ASP A 78 11.458 -1.920 -4.003 1.00 0.22 N ATOM 1172 CA ASP A 78 12.555 -1.420 -4.811 1.00 0.29 C ATOM 1173 C ASP A 78 13.403 -0.428 -4.040 1.00 0.30 C ATOM 1174 O ASP A 78 14.604 -0.283 -4.282 1.00 0.36 O ATOM 1175 CB ASP A 78 11.991 -0.853 -6.124 1.00 0.45 C ATOM 1176 CG ASP A 78 12.966 -0.054 -6.954 1.00 0.49 C ATOM 1177 OD1 ASP A 78 13.742 -0.663 -7.726 1.00 0.63 O ATOM 1178 OD2 ASP A 78 13.018 1.184 -6.816 1.00 0.59 O ATOM 0 H ASP A 78 10.542 -1.593 -4.309 1.00 0.22 H new ATOM 0 HA ASP A 78 13.232 -2.236 -5.065 1.00 0.29 H new ATOM 0 HB2 ASP A 78 11.619 -1.681 -6.728 1.00 0.45 H new ATOM 0 HB3 ASP A 78 11.135 -0.220 -5.889 1.00 0.45 H new ATOM 1183 N HIS A 79 12.797 0.202 -3.075 1.00 0.29 N ATOM 1184 CA HIS A 79 13.500 1.132 -2.221 1.00 0.36 C ATOM 1185 C HIS A 79 14.069 0.439 -0.975 1.00 0.42 C ATOM 1186 O HIS A 79 15.022 0.922 -0.390 1.00 0.58 O ATOM 1187 CB HIS A 79 12.617 2.331 -1.834 1.00 0.38 C ATOM 1188 CG HIS A 79 12.473 3.392 -2.891 1.00 0.61 C ATOM 1189 ND1 HIS A 79 12.422 4.733 -2.602 1.00 0.99 N ATOM 1190 CD2 HIS A 79 12.352 3.304 -4.234 1.00 0.87 C ATOM 1191 CE1 HIS A 79 12.283 5.422 -3.710 1.00 1.25 C ATOM 1192 NE2 HIS A 79 12.236 4.580 -4.718 1.00 1.18 N ATOM 0 H HIS A 79 11.807 0.091 -2.854 1.00 0.29 H new ATOM 0 HA HIS A 79 14.341 1.517 -2.797 1.00 0.36 H new ATOM 0 HB2 HIS A 79 11.624 1.962 -1.576 1.00 0.38 H new ATOM 0 HB3 HIS A 79 13.030 2.790 -0.936 1.00 0.38 H new ATOM 0 HD2 HIS A 79 12.348 2.395 -4.818 1.00 0.87 H new ATOM 0 HE1 HIS A 79 12.218 6.498 -3.781 1.00 1.25 H new ATOM 0 HE2 HIS A 79 12.130 4.835 -5.700 1.00 1.18 H new ATOM 1201 N GLN A 80 13.504 -0.706 -0.586 1.00 0.39 N ATOM 1202 CA GLN A 80 13.996 -1.409 0.616 1.00 0.49 C ATOM 1203 C GLN A 80 15.078 -2.409 0.321 1.00 0.58 C ATOM 1204 O GLN A 80 16.172 -2.401 0.909 1.00 0.83 O ATOM 1205 CB GLN A 80 12.884 -2.098 1.434 1.00 0.67 C ATOM 1206 CG GLN A 80 11.801 -2.797 0.643 1.00 0.52 C ATOM 1207 CD GLN A 80 11.113 -3.904 1.379 1.00 0.57 C ATOM 1208 OE1 GLN A 80 9.970 -3.627 1.875 1.00 0.87 O flip ATOM 1209 NE2 GLN A 80 11.567 -5.037 1.390 1.00 0.56 N flip ATOM 0 H GLN A 80 12.727 -1.161 -1.065 1.00 0.39 H new ATOM 0 HA GLN A 80 14.417 -0.607 1.222 1.00 0.49 H new ATOM 0 HB2 GLN A 80 13.350 -2.829 2.095 1.00 0.67 H new ATOM 0 HB3 GLN A 80 12.413 -1.348 2.069 1.00 0.67 H new ATOM 0 HG2 GLN A 80 11.056 -2.061 0.341 1.00 0.52 H new ATOM 0 HG3 GLN A 80 12.238 -3.201 -0.270 1.00 0.52 H new ATOM 0 HE21 GLN A 80 12.484 -5.223 0.984 1.00 0.56 H new ATOM 0 HE22 GLN A 80 11.029 -5.798 1.805 1.00 0.56 H new