USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=16 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= 0.144 USER MOD Single : A 4 GLN : amide:sc= -0.949 X(o=-0.95,f=-0.79) USER MOD Single : A 16 ASN :FLIP amide:sc= -8.38! C(o=-10!,f=-8.4!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= 1.68 (180deg=1.49) USER MOD Single : A 31 SER OG : rot 85:sc= 0.329 USER MOD Single : A 33 THR OG1 : rot 46:sc= 1.2 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 155:sc= -5.96! (180deg=-7.25!) USER MOD Single : A 57 LYS NZ :NH3+ 172:sc= 0.241 (180deg=0.0311) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -1.74 (180deg=-2.04) USER MOD Single : A 65 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -131:sc= 1.08 (180deg=-0.82!) USER MOD Single : A 68 THR OG1 : rot -63:sc= 1.92 USER MOD Single : A 73 THR OG1 : rot 86:sc= -0.0536 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 36:sc= 0.604 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 GLN :FLIP amide:sc= -0.876 F(o=-2.9!,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 23 N THR A 3 10.400 -8.911 -0.415 1.00 0.54 N ATOM 24 CA THR A 3 9.989 -8.715 -1.773 1.00 0.48 C ATOM 25 C THR A 3 8.490 -8.405 -1.810 1.00 0.35 C ATOM 26 O THR A 3 7.864 -8.264 -0.764 1.00 0.35 O ATOM 27 CB THR A 3 10.346 -9.975 -2.657 1.00 0.59 C ATOM 28 OG1 THR A 3 9.980 -9.774 -4.034 1.00 0.66 O ATOM 29 CG2 THR A 3 9.660 -11.236 -2.123 1.00 0.66 C ATOM 0 HA THR A 3 10.529 -7.867 -2.195 1.00 0.48 H new ATOM 0 HB THR A 3 11.426 -10.107 -2.600 1.00 0.59 H new ATOM 0 HG1 THR A 3 10.215 -10.570 -4.555 1.00 0.66 H new ATOM 0 HG21 THR A 3 9.924 -12.087 -2.751 1.00 0.66 H new ATOM 0 HG22 THR A 3 9.988 -11.424 -1.101 1.00 0.66 H new ATOM 0 HG23 THR A 3 8.579 -11.096 -2.137 1.00 0.66 H new ATOM 37 N GLN A 4 7.948 -8.325 -2.994 1.00 0.32 N ATOM 38 CA GLN A 4 6.542 -8.045 -3.268 1.00 0.28 C ATOM 39 C GLN A 4 5.588 -8.923 -2.481 1.00 0.27 C ATOM 40 O GLN A 4 4.616 -8.420 -1.926 1.00 0.26 O ATOM 41 CB GLN A 4 6.283 -8.153 -4.772 1.00 0.33 C ATOM 42 CG GLN A 4 4.837 -7.964 -5.219 1.00 0.37 C ATOM 43 CD GLN A 4 4.024 -9.252 -5.367 1.00 0.39 C ATOM 44 OE1 GLN A 4 4.033 -9.888 -6.417 1.00 0.74 O ATOM 45 NE2 GLN A 4 3.271 -9.608 -4.356 1.00 0.48 N ATOM 0 H GLN A 4 8.493 -8.458 -3.846 1.00 0.32 H new ATOM 0 HA GLN A 4 6.342 -7.027 -2.934 1.00 0.28 H new ATOM 0 HB2 GLN A 4 6.899 -7.411 -5.280 1.00 0.33 H new ATOM 0 HB3 GLN A 4 6.621 -9.133 -5.109 1.00 0.33 H new ATOM 0 HG2 GLN A 4 4.334 -7.317 -4.501 1.00 0.37 H new ATOM 0 HG3 GLN A 4 4.835 -7.441 -6.175 1.00 0.37 H new ATOM 0 HE21 GLN A 4 3.282 -9.062 -3.495 1.00 0.48 H new ATOM 0 HE22 GLN A 4 2.673 -10.431 -4.430 1.00 0.48 H new ATOM 54 N GLU A 5 5.842 -10.216 -2.446 1.00 0.33 N ATOM 55 CA GLU A 5 4.983 -11.159 -1.713 1.00 0.40 C ATOM 56 C GLU A 5 4.902 -10.841 -0.223 1.00 0.39 C ATOM 57 O GLU A 5 3.945 -11.199 0.436 1.00 0.55 O ATOM 58 CB GLU A 5 5.443 -12.585 -1.911 1.00 0.57 C ATOM 59 CG GLU A 5 5.344 -13.066 -3.336 1.00 0.85 C ATOM 60 CD GLU A 5 5.776 -14.486 -3.473 1.00 1.88 C ATOM 61 OE1 GLU A 5 6.975 -14.736 -3.702 1.00 2.66 O ATOM 62 OE2 GLU A 5 4.928 -15.394 -3.342 1.00 2.37 O ATOM 0 H GLU A 5 6.637 -10.651 -2.915 1.00 0.33 H new ATOM 0 HA GLU A 5 3.982 -11.046 -2.129 1.00 0.40 H new ATOM 0 HB2 GLU A 5 6.478 -12.672 -1.579 1.00 0.57 H new ATOM 0 HB3 GLU A 5 4.848 -13.240 -1.275 1.00 0.57 H new ATOM 0 HG2 GLU A 5 4.316 -12.964 -3.683 1.00 0.85 H new ATOM 0 HG3 GLU A 5 5.961 -12.435 -3.976 1.00 0.85 H new ATOM 69 N GLU A 6 5.898 -10.159 0.272 1.00 0.36 N ATOM 70 CA GLU A 6 5.988 -9.776 1.674 1.00 0.42 C ATOM 71 C GLU A 6 5.205 -8.491 1.855 1.00 0.32 C ATOM 72 O GLU A 6 4.538 -8.289 2.857 1.00 0.37 O ATOM 73 CB GLU A 6 7.481 -9.586 1.979 1.00 0.55 C ATOM 74 CG GLU A 6 7.925 -9.560 3.442 1.00 0.82 C ATOM 75 CD GLU A 6 7.740 -8.232 4.136 1.00 1.75 C ATOM 76 OE1 GLU A 6 8.486 -7.291 3.833 1.00 2.73 O ATOM 77 OE2 GLU A 6 6.796 -8.111 4.956 1.00 2.05 O ATOM 0 H GLU A 6 6.689 -9.843 -0.289 1.00 0.36 H new ATOM 0 HA GLU A 6 5.574 -10.522 2.353 1.00 0.42 H new ATOM 0 HB2 GLU A 6 8.027 -10.387 1.480 1.00 0.55 H new ATOM 0 HB3 GLU A 6 7.798 -8.650 1.519 1.00 0.55 H new ATOM 0 HG2 GLU A 6 7.369 -10.321 3.990 1.00 0.82 H new ATOM 0 HG3 GLU A 6 8.978 -9.837 3.493 1.00 0.82 H new ATOM 84 N ILE A 7 5.207 -7.683 0.813 1.00 0.21 N ATOM 85 CA ILE A 7 4.593 -6.400 0.850 1.00 0.16 C ATOM 86 C ILE A 7 3.101 -6.556 0.660 1.00 0.14 C ATOM 87 O ILE A 7 2.342 -6.308 1.549 1.00 0.18 O ATOM 88 CB ILE A 7 5.170 -5.559 -0.284 1.00 0.13 C ATOM 89 CG1 ILE A 7 6.669 -5.442 -0.091 1.00 0.18 C ATOM 90 CG2 ILE A 7 4.523 -4.184 -0.301 1.00 0.17 C ATOM 91 CD1 ILE A 7 7.399 -4.934 -1.297 1.00 0.23 C ATOM 0 H ILE A 7 5.641 -7.913 -0.081 1.00 0.21 H new ATOM 0 HA ILE A 7 4.782 -5.915 1.808 1.00 0.16 H new ATOM 0 HB ILE A 7 4.964 -6.038 -1.241 1.00 0.13 H new ATOM 0 HG12 ILE A 7 6.866 -4.775 0.748 1.00 0.18 H new ATOM 0 HG13 ILE A 7 7.068 -6.420 0.178 1.00 0.18 H new ATOM 0 HG21 ILE A 7 4.944 -3.594 -1.115 1.00 0.17 H new ATOM 0 HG22 ILE A 7 3.448 -4.289 -0.447 1.00 0.17 H new ATOM 0 HG23 ILE A 7 4.712 -3.681 0.647 1.00 0.17 H new ATOM 0 HD11 ILE A 7 8.466 -4.878 -1.080 1.00 0.23 H new ATOM 0 HD12 ILE A 7 7.234 -5.612 -2.134 1.00 0.23 H new ATOM 0 HD13 ILE A 7 7.029 -3.942 -1.555 1.00 0.23 H new ATOM 103 N VAL A 8 2.711 -7.017 -0.489 1.00 0.13 N ATOM 104 CA VAL A 8 1.290 -7.144 -0.842 1.00 0.15 C ATOM 105 C VAL A 8 0.514 -7.974 0.157 1.00 0.18 C ATOM 106 O VAL A 8 -0.575 -7.573 0.558 1.00 0.25 O ATOM 107 CB VAL A 8 1.090 -7.678 -2.273 1.00 0.18 C ATOM 108 CG1 VAL A 8 -0.380 -7.747 -2.649 1.00 0.27 C ATOM 109 CG2 VAL A 8 1.833 -6.815 -3.246 1.00 0.17 C ATOM 0 H VAL A 8 3.351 -7.321 -1.222 1.00 0.13 H new ATOM 0 HA VAL A 8 0.885 -6.133 -0.806 1.00 0.15 H new ATOM 0 HB VAL A 8 1.486 -8.693 -2.310 1.00 0.18 H new ATOM 0 HG11 VAL A 8 -0.478 -8.128 -3.665 1.00 0.27 H new ATOM 0 HG12 VAL A 8 -0.901 -8.412 -1.960 1.00 0.27 H new ATOM 0 HG13 VAL A 8 -0.817 -6.750 -2.592 1.00 0.27 H new ATOM 0 HG21 VAL A 8 1.688 -7.198 -4.256 1.00 0.17 H new ATOM 0 HG22 VAL A 8 1.457 -5.794 -3.187 1.00 0.17 H new ATOM 0 HG23 VAL A 8 2.896 -6.825 -3.003 1.00 0.17 H new ATOM 119 N ALA A 9 1.086 -9.075 0.599 1.00 0.18 N ATOM 120 CA ALA A 9 0.416 -9.914 1.566 1.00 0.22 C ATOM 121 C ALA A 9 0.155 -9.147 2.854 1.00 0.21 C ATOM 122 O ALA A 9 -0.930 -9.208 3.410 1.00 0.27 O ATOM 123 CB ALA A 9 1.219 -11.155 1.864 1.00 0.26 C ATOM 0 H ALA A 9 2.005 -9.406 0.306 1.00 0.18 H new ATOM 0 HA ALA A 9 -0.537 -10.217 1.133 1.00 0.22 H new ATOM 0 HB1 ALA A 9 0.688 -11.765 2.595 1.00 0.26 H new ATOM 0 HB2 ALA A 9 1.359 -11.727 0.947 1.00 0.26 H new ATOM 0 HB3 ALA A 9 2.192 -10.871 2.266 1.00 0.26 H new ATOM 129 N GLY A 10 1.129 -8.344 3.255 1.00 0.18 N ATOM 130 CA GLY A 10 1.042 -7.659 4.482 1.00 0.18 C ATOM 131 C GLY A 10 0.228 -6.422 4.388 1.00 0.15 C ATOM 132 O GLY A 10 -0.503 -6.065 5.324 1.00 0.16 O ATOM 0 H GLY A 10 1.983 -8.167 2.726 1.00 0.18 H new ATOM 0 HA2 GLY A 10 0.608 -8.319 5.233 1.00 0.18 H new ATOM 0 HA3 GLY A 10 2.045 -7.404 4.824 1.00 0.18 H new ATOM 136 N LEU A 11 0.344 -5.775 3.256 1.00 0.14 N ATOM 137 CA LEU A 11 -0.343 -4.552 2.968 1.00 0.13 C ATOM 138 C LEU A 11 -1.819 -4.862 2.915 1.00 0.14 C ATOM 139 O LEU A 11 -2.629 -4.110 3.435 1.00 0.16 O ATOM 140 CB LEU A 11 0.149 -4.007 1.622 1.00 0.13 C ATOM 141 CG LEU A 11 0.342 -2.490 1.502 1.00 0.15 C ATOM 142 CD1 LEU A 11 0.869 -2.144 0.123 1.00 0.18 C ATOM 143 CD2 LEU A 11 -0.944 -1.751 1.772 1.00 0.20 C ATOM 0 H LEU A 11 0.937 -6.098 2.491 1.00 0.14 H new ATOM 0 HA LEU A 11 -0.153 -3.797 3.731 1.00 0.13 H new ATOM 0 HB2 LEU A 11 1.100 -4.487 1.392 1.00 0.13 H new ATOM 0 HB3 LEU A 11 -0.559 -4.318 0.854 1.00 0.13 H new ATOM 0 HG LEU A 11 1.069 -2.179 2.253 1.00 0.15 H new ATOM 0 HD11 LEU A 11 1.004 -1.065 0.045 1.00 0.18 H new ATOM 0 HD12 LEU A 11 1.826 -2.641 -0.036 1.00 0.18 H new ATOM 0 HD13 LEU A 11 0.157 -2.476 -0.633 1.00 0.18 H new ATOM 0 HD21 LEU A 11 -0.774 -0.678 1.679 1.00 0.20 H new ATOM 0 HD22 LEU A 11 -1.701 -2.062 1.052 1.00 0.20 H new ATOM 0 HD23 LEU A 11 -1.289 -1.978 2.781 1.00 0.20 H new ATOM 155 N ALA A 12 -2.145 -6.018 2.324 1.00 0.12 N ATOM 156 CA ALA A 12 -3.499 -6.512 2.262 1.00 0.13 C ATOM 157 C ALA A 12 -4.087 -6.561 3.640 1.00 0.11 C ATOM 158 O ALA A 12 -5.153 -6.012 3.868 1.00 0.13 O ATOM 159 CB ALA A 12 -3.529 -7.898 1.660 1.00 0.14 C ATOM 0 H ALA A 12 -1.463 -6.630 1.877 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.083 -5.838 1.636 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.558 -8.255 1.621 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.117 -7.866 0.651 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -2.933 -8.574 2.273 1.00 0.14 H new ATOM 165 N GLU A 13 -3.344 -7.164 4.563 1.00 0.12 N ATOM 166 CA GLU A 13 -3.765 -7.321 5.951 1.00 0.13 C ATOM 167 C GLU A 13 -4.041 -5.987 6.600 1.00 0.15 C ATOM 168 O GLU A 13 -5.052 -5.809 7.278 1.00 0.19 O ATOM 169 CB GLU A 13 -2.734 -8.103 6.735 1.00 0.18 C ATOM 170 CG GLU A 13 -2.436 -9.440 6.113 1.00 0.23 C ATOM 171 CD GLU A 13 -1.498 -10.274 6.936 1.00 0.36 C ATOM 172 OE1 GLU A 13 -1.950 -10.957 7.869 1.00 0.68 O ATOM 173 OE2 GLU A 13 -0.294 -10.267 6.667 1.00 0.52 O ATOM 0 H GLU A 13 -2.425 -7.561 4.367 1.00 0.12 H new ATOM 0 HA GLU A 13 -4.698 -7.884 5.955 1.00 0.13 H new ATOM 0 HB2 GLU A 13 -1.814 -7.522 6.801 1.00 0.18 H new ATOM 0 HB3 GLU A 13 -3.091 -8.251 7.754 1.00 0.18 H new ATOM 0 HG2 GLU A 13 -3.369 -9.985 5.972 1.00 0.23 H new ATOM 0 HG3 GLU A 13 -2.004 -9.286 5.124 1.00 0.23 H new ATOM 180 N ILE A 14 -3.173 -5.042 6.338 1.00 0.14 N ATOM 181 CA ILE A 14 -3.325 -3.677 6.845 1.00 0.17 C ATOM 182 C ILE A 14 -4.653 -3.065 6.343 1.00 0.18 C ATOM 183 O ILE A 14 -5.382 -2.394 7.096 1.00 0.22 O ATOM 184 CB ILE A 14 -2.138 -2.822 6.366 1.00 0.21 C ATOM 185 CG1 ILE A 14 -0.851 -3.374 6.956 1.00 0.21 C ATOM 186 CG2 ILE A 14 -2.322 -1.366 6.761 1.00 0.28 C ATOM 187 CD1 ILE A 14 0.382 -2.934 6.241 1.00 0.25 C ATOM 0 H ILE A 14 -2.338 -5.184 5.769 1.00 0.14 H new ATOM 0 HA ILE A 14 -3.343 -3.698 7.935 1.00 0.17 H new ATOM 0 HB ILE A 14 -2.087 -2.867 5.278 1.00 0.21 H new ATOM 0 HG12 ILE A 14 -0.782 -3.069 8.000 1.00 0.21 H new ATOM 0 HG13 ILE A 14 -0.896 -4.463 6.945 1.00 0.21 H new ATOM 0 HG21 ILE A 14 -1.470 -0.784 6.411 1.00 0.28 H new ATOM 0 HG22 ILE A 14 -3.236 -0.979 6.310 1.00 0.28 H new ATOM 0 HG23 ILE A 14 -2.392 -1.289 7.846 1.00 0.28 H new ATOM 0 HD11 ILE A 14 1.257 -3.370 6.723 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.337 -3.263 5.203 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.454 -1.847 6.274 1.00 0.25 H new ATOM 199 N VAL A 15 -4.985 -3.363 5.101 1.00 0.15 N ATOM 200 CA VAL A 15 -6.178 -2.841 4.468 1.00 0.17 C ATOM 201 C VAL A 15 -7.417 -3.509 5.065 1.00 0.18 C ATOM 202 O VAL A 15 -8.489 -2.912 5.133 1.00 0.22 O ATOM 203 CB VAL A 15 -6.153 -3.072 2.927 1.00 0.17 C ATOM 204 CG1 VAL A 15 -7.372 -2.499 2.277 1.00 0.27 C ATOM 205 CG2 VAL A 15 -4.928 -2.463 2.306 1.00 0.23 C ATOM 0 H VAL A 15 -4.432 -3.976 4.502 1.00 0.15 H new ATOM 0 HA VAL A 15 -6.212 -1.767 4.651 1.00 0.17 H new ATOM 0 HB VAL A 15 -6.135 -4.150 2.765 1.00 0.17 H new ATOM 0 HG11 VAL A 15 -7.328 -2.675 1.202 1.00 0.27 H new ATOM 0 HG12 VAL A 15 -8.262 -2.977 2.687 1.00 0.27 H new ATOM 0 HG13 VAL A 15 -7.416 -1.427 2.468 1.00 0.27 H new ATOM 0 HG21 VAL A 15 -4.939 -2.640 1.231 1.00 0.23 H new ATOM 0 HG22 VAL A 15 -4.919 -1.390 2.497 1.00 0.23 H new ATOM 0 HG23 VAL A 15 -4.037 -2.916 2.740 1.00 0.23 H new ATOM 215 N ASN A 16 -7.260 -4.742 5.499 1.00 0.16 N ATOM 216 CA ASN A 16 -8.366 -5.494 6.121 1.00 0.20 C ATOM 217 C ASN A 16 -8.719 -4.851 7.446 1.00 0.25 C ATOM 218 O ASN A 16 -9.882 -4.661 7.768 1.00 0.34 O ATOM 219 CB ASN A 16 -7.987 -6.969 6.398 1.00 0.20 C ATOM 220 CG ASN A 16 -7.285 -7.664 5.275 1.00 0.19 C ATOM 221 OD1 ASN A 16 -7.586 -7.303 4.077 1.00 0.21 O flip ATOM 222 ND2 ASN A 16 -6.484 -8.549 5.490 1.00 0.27 N flip ATOM 0 H ASN A 16 -6.382 -5.258 5.439 1.00 0.16 H new ATOM 0 HA ASN A 16 -9.205 -5.474 5.425 1.00 0.20 H new ATOM 0 HB2 ASN A 16 -7.350 -7.005 7.282 1.00 0.20 H new ATOM 0 HB3 ASN A 16 -8.895 -7.523 6.637 1.00 0.20 H new ATOM 0 HD21 ASN A 16 -6.264 -8.815 6.450 1.00 0.27 H new ATOM 0 HD22 ASN A 16 -6.031 -9.027 4.711 1.00 0.27 H new ATOM 229 N GLU A 17 -7.684 -4.489 8.182 1.00 0.26 N ATOM 230 CA GLU A 17 -7.811 -3.912 9.508 1.00 0.35 C ATOM 231 C GLU A 17 -8.373 -2.495 9.460 1.00 0.38 C ATOM 232 O GLU A 17 -9.405 -2.202 10.058 1.00 0.47 O ATOM 233 CB GLU A 17 -6.444 -3.874 10.184 1.00 0.41 C ATOM 234 CG GLU A 17 -5.747 -5.218 10.280 1.00 0.46 C ATOM 235 CD GLU A 17 -6.517 -6.223 11.083 1.00 1.22 C ATOM 236 OE1 GLU A 17 -6.605 -6.066 12.316 1.00 1.35 O ATOM 237 OE2 GLU A 17 -7.011 -7.213 10.503 1.00 2.07 O ATOM 0 H GLU A 17 -6.718 -4.589 7.871 1.00 0.26 H new ATOM 0 HA GLU A 17 -8.503 -4.538 10.072 1.00 0.35 H new ATOM 0 HB2 GLU A 17 -5.802 -3.185 9.636 1.00 0.41 H new ATOM 0 HB3 GLU A 17 -6.562 -3.468 11.189 1.00 0.41 H new ATOM 0 HG2 GLU A 17 -5.587 -5.610 9.276 1.00 0.46 H new ATOM 0 HG3 GLU A 17 -4.763 -5.079 10.729 1.00 0.46 H new ATOM 244 N ILE A 18 -7.679 -1.614 8.757 1.00 0.32 N ATOM 245 CA ILE A 18 -8.046 -0.216 8.722 1.00 0.38 C ATOM 246 C ILE A 18 -9.308 0.042 7.889 1.00 0.39 C ATOM 247 O ILE A 18 -10.157 0.853 8.268 1.00 0.43 O ATOM 248 CB ILE A 18 -6.877 0.651 8.221 1.00 0.45 C ATOM 249 CG1 ILE A 18 -5.648 0.343 9.064 1.00 0.47 C ATOM 250 CG2 ILE A 18 -7.229 2.129 8.342 1.00 0.65 C ATOM 251 CD1 ILE A 18 -4.470 1.195 8.743 1.00 0.58 C ATOM 0 H ILE A 18 -6.856 -1.848 8.202 1.00 0.32 H new ATOM 0 HA ILE A 18 -8.278 0.070 9.748 1.00 0.38 H new ATOM 0 HB ILE A 18 -6.677 0.428 7.173 1.00 0.45 H new ATOM 0 HG12 ILE A 18 -5.900 0.470 10.117 1.00 0.47 H new ATOM 0 HG13 ILE A 18 -5.376 -0.703 8.925 1.00 0.47 H new ATOM 0 HG21 ILE A 18 -6.394 2.732 7.985 1.00 0.65 H new ATOM 0 HG22 ILE A 18 -8.114 2.343 7.743 1.00 0.65 H new ATOM 0 HG23 ILE A 18 -7.431 2.371 9.386 1.00 0.65 H new ATOM 0 HD11 ILE A 18 -3.634 0.916 9.384 1.00 0.58 H new ATOM 0 HD12 ILE A 18 -4.190 1.051 7.699 1.00 0.58 H new ATOM 0 HD13 ILE A 18 -4.722 2.242 8.910 1.00 0.58 H new ATOM 263 N ALA A 19 -9.443 -0.648 6.776 1.00 0.39 N ATOM 264 CA ALA A 19 -10.589 -0.428 5.919 1.00 0.44 C ATOM 265 C ALA A 19 -11.585 -1.577 6.015 1.00 0.41 C ATOM 266 O ALA A 19 -12.568 -1.492 6.740 1.00 0.54 O ATOM 267 CB ALA A 19 -10.163 -0.197 4.481 1.00 0.48 C ATOM 0 H ALA A 19 -8.785 -1.355 6.447 1.00 0.39 H new ATOM 0 HA ALA A 19 -11.090 0.474 6.269 1.00 0.44 H new ATOM 0 HB1 ALA A 19 -11.045 -0.035 3.862 1.00 0.48 H new ATOM 0 HB2 ALA A 19 -9.517 0.680 4.429 1.00 0.48 H new ATOM 0 HB3 ALA A 19 -9.620 -1.070 4.118 1.00 0.48 H new ATOM 273 N GLY A 20 -11.305 -2.654 5.313 1.00 0.34 N ATOM 274 CA GLY A 20 -12.189 -3.797 5.333 1.00 0.33 C ATOM 275 C GLY A 20 -12.149 -4.590 4.046 1.00 0.32 C ATOM 276 O GLY A 20 -13.166 -4.802 3.403 1.00 0.43 O ATOM 0 H GLY A 20 -10.478 -2.761 4.726 1.00 0.34 H new ATOM 0 HA2 GLY A 20 -11.916 -4.447 6.164 1.00 0.33 H new ATOM 0 HA3 GLY A 20 -13.209 -3.459 5.515 1.00 0.33 H new ATOM 280 N ILE A 21 -10.969 -4.972 3.644 1.00 0.27 N ATOM 281 CA ILE A 21 -10.779 -5.802 2.460 1.00 0.26 C ATOM 282 C ILE A 21 -10.620 -7.252 2.875 1.00 0.25 C ATOM 283 O ILE A 21 -10.232 -7.515 3.984 1.00 0.24 O ATOM 284 CB ILE A 21 -9.556 -5.280 1.630 1.00 0.25 C ATOM 285 CG1 ILE A 21 -9.991 -4.226 0.595 1.00 0.26 C ATOM 286 CG2 ILE A 21 -8.660 -6.373 1.011 1.00 0.31 C ATOM 287 CD1 ILE A 21 -10.699 -3.005 1.162 1.00 0.29 C ATOM 0 H ILE A 21 -10.102 -4.723 4.121 1.00 0.27 H new ATOM 0 HA ILE A 21 -11.655 -5.739 1.815 1.00 0.26 H new ATOM 0 HB ILE A 21 -8.907 -4.799 2.362 1.00 0.25 H new ATOM 0 HG12 ILE A 21 -9.108 -3.892 0.049 1.00 0.26 H new ATOM 0 HG13 ILE A 21 -10.651 -4.704 -0.129 1.00 0.26 H new ATOM 0 HG21 ILE A 21 -7.845 -5.906 0.459 1.00 0.31 H new ATOM 0 HG22 ILE A 21 -8.249 -6.999 1.803 1.00 0.31 H new ATOM 0 HG23 ILE A 21 -9.252 -6.988 0.333 1.00 0.31 H new ATOM 0 HD11 ILE A 21 -10.962 -2.327 0.350 1.00 0.29 H new ATOM 0 HD12 ILE A 21 -11.605 -3.318 1.681 1.00 0.29 H new ATOM 0 HD13 ILE A 21 -10.038 -2.494 1.862 1.00 0.29 H new ATOM 299 N PRO A 22 -10.928 -8.204 2.005 1.00 0.29 N ATOM 300 CA PRO A 22 -10.825 -9.625 2.313 1.00 0.35 C ATOM 301 C PRO A 22 -9.449 -10.241 2.012 1.00 0.45 C ATOM 302 O PRO A 22 -9.380 -11.355 1.531 1.00 1.08 O ATOM 303 CB PRO A 22 -11.848 -10.232 1.371 1.00 0.37 C ATOM 304 CG PRO A 22 -12.482 -9.098 0.640 1.00 0.44 C ATOM 305 CD PRO A 22 -11.510 -8.008 0.681 1.00 0.34 C ATOM 0 HA PRO A 22 -10.980 -9.805 3.377 1.00 0.35 H new ATOM 0 HB2 PRO A 22 -11.372 -10.923 0.675 1.00 0.37 H new ATOM 0 HB3 PRO A 22 -12.595 -10.801 1.925 1.00 0.37 H new ATOM 0 HG2 PRO A 22 -12.715 -9.376 -0.388 1.00 0.44 H new ATOM 0 HG3 PRO A 22 -13.420 -8.804 1.111 1.00 0.44 H new ATOM 0 HD2 PRO A 22 -10.767 -8.088 -0.112 1.00 0.34 H new ATOM 0 HD3 PRO A 22 -11.982 -7.031 0.578 1.00 0.34 H new ATOM 313 N VAL A 23 -8.381 -9.506 2.312 1.00 0.39 N ATOM 314 CA VAL A 23 -6.922 -9.903 2.150 1.00 0.32 C ATOM 315 C VAL A 23 -6.466 -10.410 0.741 1.00 0.42 C ATOM 316 O VAL A 23 -5.288 -10.348 0.405 1.00 0.81 O ATOM 317 CB VAL A 23 -6.381 -10.829 3.321 1.00 0.31 C ATOM 318 CG1 VAL A 23 -6.968 -12.230 3.296 1.00 0.41 C ATOM 319 CG2 VAL A 23 -4.856 -10.879 3.376 1.00 0.33 C ATOM 0 H VAL A 23 -8.478 -8.566 2.696 1.00 0.39 H new ATOM 0 HA VAL A 23 -6.431 -8.934 2.234 1.00 0.32 H new ATOM 0 HB VAL A 23 -6.728 -10.354 4.238 1.00 0.31 H new ATOM 0 HG11 VAL A 23 -6.557 -12.811 4.122 1.00 0.41 H new ATOM 0 HG12 VAL A 23 -8.052 -12.172 3.396 1.00 0.41 H new ATOM 0 HG13 VAL A 23 -6.716 -12.713 2.352 1.00 0.41 H new ATOM 0 HG21 VAL A 23 -4.542 -11.526 4.195 1.00 0.33 H new ATOM 0 HG22 VAL A 23 -4.471 -11.272 2.435 1.00 0.33 H new ATOM 0 HG23 VAL A 23 -4.465 -9.875 3.537 1.00 0.33 H new ATOM 329 N GLU A 24 -7.381 -10.818 -0.081 1.00 0.33 N ATOM 330 CA GLU A 24 -7.038 -11.359 -1.378 1.00 0.40 C ATOM 331 C GLU A 24 -7.300 -10.358 -2.480 1.00 0.34 C ATOM 332 O GLU A 24 -6.835 -10.528 -3.599 1.00 0.44 O ATOM 333 CB GLU A 24 -7.825 -12.645 -1.633 1.00 0.57 C ATOM 334 CG GLU A 24 -9.336 -12.462 -1.640 1.00 1.36 C ATOM 335 CD GLU A 24 -10.071 -13.747 -1.881 1.00 1.86 C ATOM 336 OE1 GLU A 24 -10.275 -14.115 -3.053 1.00 2.20 O ATOM 337 OE2 GLU A 24 -10.457 -14.417 -0.902 1.00 2.31 O ATOM 0 H GLU A 24 -8.381 -10.790 0.116 1.00 0.33 H new ATOM 0 HA GLU A 24 -5.971 -11.584 -1.379 1.00 0.40 H new ATOM 0 HB2 GLU A 24 -7.517 -13.062 -2.592 1.00 0.57 H new ATOM 0 HB3 GLU A 24 -7.563 -13.376 -0.868 1.00 0.57 H new ATOM 0 HG2 GLU A 24 -9.652 -12.041 -0.686 1.00 1.36 H new ATOM 0 HG3 GLU A 24 -9.608 -11.742 -2.412 1.00 1.36 H new ATOM 344 N ASP A 25 -8.021 -9.293 -2.153 1.00 0.28 N ATOM 345 CA ASP A 25 -8.423 -8.317 -3.172 1.00 0.29 C ATOM 346 C ASP A 25 -7.258 -7.425 -3.477 1.00 0.25 C ATOM 347 O ASP A 25 -7.103 -6.926 -4.596 1.00 0.28 O ATOM 348 CB ASP A 25 -9.583 -7.463 -2.678 1.00 0.35 C ATOM 349 CG ASP A 25 -10.423 -6.895 -3.806 1.00 0.94 C ATOM 350 OD1 ASP A 25 -9.993 -5.978 -4.502 1.00 1.57 O ATOM 351 OD2 ASP A 25 -11.550 -7.387 -4.007 1.00 1.59 O ATOM 0 H ASP A 25 -8.338 -9.080 -1.207 1.00 0.28 H new ATOM 0 HA ASP A 25 -8.740 -8.855 -4.065 1.00 0.29 H new ATOM 0 HB2 ASP A 25 -10.218 -8.064 -2.027 1.00 0.35 H new ATOM 0 HB3 ASP A 25 -9.193 -6.643 -2.075 1.00 0.35 H new ATOM 356 N VAL A 26 -6.430 -7.242 -2.469 1.00 0.23 N ATOM 357 CA VAL A 26 -5.236 -6.426 -2.583 1.00 0.22 C ATOM 358 C VAL A 26 -4.222 -7.188 -3.406 1.00 0.25 C ATOM 359 O VAL A 26 -3.555 -8.100 -2.915 1.00 0.30 O ATOM 360 CB VAL A 26 -4.630 -6.076 -1.195 1.00 0.23 C ATOM 361 CG1 VAL A 26 -3.439 -5.128 -1.331 1.00 0.24 C ATOM 362 CG2 VAL A 26 -5.667 -5.456 -0.299 1.00 0.27 C ATOM 0 H VAL A 26 -6.565 -7.655 -1.546 1.00 0.23 H new ATOM 0 HA VAL A 26 -5.502 -5.484 -3.062 1.00 0.22 H new ATOM 0 HB VAL A 26 -4.284 -7.008 -0.749 1.00 0.23 H new ATOM 0 HG11 VAL A 26 -3.038 -4.903 -0.343 1.00 0.24 H new ATOM 0 HG12 VAL A 26 -2.666 -5.600 -1.937 1.00 0.24 H new ATOM 0 HG13 VAL A 26 -3.762 -4.204 -1.810 1.00 0.24 H new ATOM 0 HG21 VAL A 26 -5.219 -5.220 0.666 1.00 0.27 H new ATOM 0 HG22 VAL A 26 -6.044 -4.542 -0.757 1.00 0.27 H new ATOM 0 HG23 VAL A 26 -6.490 -6.156 -0.156 1.00 0.27 H new ATOM 372 N LYS A 27 -4.218 -6.897 -4.661 1.00 0.28 N ATOM 373 CA LYS A 27 -3.334 -7.493 -5.591 1.00 0.35 C ATOM 374 C LYS A 27 -2.758 -6.327 -6.332 1.00 0.37 C ATOM 375 O LYS A 27 -3.430 -5.318 -6.443 1.00 0.72 O ATOM 376 CB LYS A 27 -4.142 -8.340 -6.574 1.00 0.40 C ATOM 377 CG LYS A 27 -3.376 -9.454 -7.271 1.00 0.83 C ATOM 378 CD LYS A 27 -2.914 -10.526 -6.291 1.00 1.13 C ATOM 379 CE LYS A 27 -4.085 -11.249 -5.641 1.00 1.15 C ATOM 380 NZ LYS A 27 -3.622 -12.235 -4.652 1.00 1.58 N ATOM 0 H LYS A 27 -4.852 -6.215 -5.078 1.00 0.28 H new ATOM 0 HA LYS A 27 -2.581 -8.126 -5.120 1.00 0.35 H new ATOM 0 HB2 LYS A 27 -4.982 -8.782 -6.039 1.00 0.40 H new ATOM 0 HB3 LYS A 27 -4.560 -7.681 -7.335 1.00 0.40 H new ATOM 0 HG2 LYS A 27 -4.009 -9.908 -8.033 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -2.511 -9.034 -7.784 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -2.287 -11.249 -6.813 1.00 1.13 H new ATOM 0 HD3 LYS A 27 -2.297 -10.068 -5.518 1.00 1.13 H new ATOM 0 HE2 LYS A 27 -4.739 -10.524 -5.156 1.00 1.15 H new ATOM 0 HE3 LYS A 27 -4.677 -11.750 -6.407 1.00 1.15 H new ATOM 0 HZ1 LYS A 27 -4.443 -12.711 -4.226 1.00 1.58 H new ATOM 0 HZ2 LYS A 27 -3.018 -12.940 -5.121 1.00 1.58 H new ATOM 0 HZ3 LYS A 27 -3.078 -11.752 -3.909 1.00 1.58 H new ATOM 394 N LEU A 28 -1.557 -6.437 -6.790 1.00 0.24 N ATOM 395 CA LEU A 28 -0.874 -5.392 -7.564 1.00 0.22 C ATOM 396 C LEU A 28 -1.782 -4.896 -8.674 1.00 0.23 C ATOM 397 O LEU A 28 -2.583 -5.670 -9.215 1.00 0.31 O ATOM 398 CB LEU A 28 0.401 -5.956 -8.200 1.00 0.27 C ATOM 399 CG LEU A 28 1.437 -6.548 -7.260 1.00 0.43 C ATOM 400 CD1 LEU A 28 2.499 -7.278 -8.049 1.00 1.05 C ATOM 401 CD2 LEU A 28 2.072 -5.466 -6.445 1.00 1.05 C ATOM 0 H LEU A 28 -0.986 -7.270 -6.646 1.00 0.24 H new ATOM 0 HA LEU A 28 -0.622 -4.573 -6.890 1.00 0.22 H new ATOM 0 HB2 LEU A 28 0.111 -6.727 -8.913 1.00 0.27 H new ATOM 0 HB3 LEU A 28 0.877 -5.158 -8.769 1.00 0.27 H new ATOM 0 HG LEU A 28 0.939 -7.252 -6.593 1.00 0.43 H new ATOM 0 HD11 LEU A 28 3.236 -7.698 -7.365 1.00 1.05 H new ATOM 0 HD12 LEU A 28 2.038 -8.081 -8.623 1.00 1.05 H new ATOM 0 HD13 LEU A 28 2.990 -6.582 -8.729 1.00 1.05 H new ATOM 0 HD21 LEU A 28 2.813 -5.902 -5.775 1.00 1.05 H new ATOM 0 HD22 LEU A 28 2.559 -4.750 -7.107 1.00 1.05 H new ATOM 0 HD23 LEU A 28 1.308 -4.956 -5.858 1.00 1.05 H new ATOM 413 N ASP A 29 -1.663 -3.606 -8.971 1.00 0.24 N ATOM 414 CA ASP A 29 -2.460 -2.916 -10.004 1.00 0.31 C ATOM 415 C ASP A 29 -3.862 -2.559 -9.464 1.00 0.28 C ATOM 416 O ASP A 29 -4.725 -2.089 -10.178 1.00 0.38 O ATOM 417 CB ASP A 29 -2.491 -3.737 -11.332 1.00 0.42 C ATOM 418 CG ASP A 29 -3.182 -3.076 -12.499 1.00 0.60 C ATOM 419 OD1 ASP A 29 -2.587 -2.178 -13.128 1.00 0.72 O ATOM 420 OD2 ASP A 29 -4.352 -3.388 -12.763 1.00 0.70 O ATOM 0 H ASP A 29 -1.001 -2.991 -8.497 1.00 0.24 H new ATOM 0 HA ASP A 29 -1.979 -1.970 -10.251 1.00 0.31 H new ATOM 0 HB2 ASP A 29 -1.464 -3.961 -11.622 1.00 0.42 H new ATOM 0 HB3 ASP A 29 -2.982 -4.690 -11.136 1.00 0.42 H new ATOM 425 N LYS A 30 -4.048 -2.718 -8.152 1.00 0.19 N ATOM 426 CA LYS A 30 -5.297 -2.326 -7.524 1.00 0.20 C ATOM 427 C LYS A 30 -5.110 -1.007 -6.880 1.00 0.20 C ATOM 428 O LYS A 30 -4.277 -0.851 -6.003 1.00 0.24 O ATOM 429 CB LYS A 30 -5.813 -3.261 -6.450 1.00 0.28 C ATOM 430 CG LYS A 30 -6.335 -4.630 -6.875 1.00 0.36 C ATOM 431 CD LYS A 30 -7.580 -4.512 -7.718 1.00 0.45 C ATOM 432 CE LYS A 30 -8.166 -5.864 -8.047 1.00 0.79 C ATOM 433 NZ LYS A 30 -8.678 -6.576 -6.844 1.00 1.48 N ATOM 0 H LYS A 30 -3.354 -3.111 -7.516 1.00 0.19 H new ATOM 0 HA LYS A 30 -6.029 -2.331 -8.331 1.00 0.20 H new ATOM 0 HB2 LYS A 30 -5.008 -3.420 -5.732 1.00 0.28 H new ATOM 0 HB3 LYS A 30 -6.616 -2.748 -5.920 1.00 0.28 H new ATOM 0 HG2 LYS A 30 -5.563 -5.156 -7.437 1.00 0.36 H new ATOM 0 HG3 LYS A 30 -6.549 -5.229 -5.990 1.00 0.36 H new ATOM 0 HD2 LYS A 30 -8.322 -3.914 -7.189 1.00 0.45 H new ATOM 0 HD3 LYS A 30 -7.344 -3.984 -8.642 1.00 0.45 H new ATOM 0 HE2 LYS A 30 -8.978 -5.739 -8.763 1.00 0.79 H new ATOM 0 HE3 LYS A 30 -7.406 -6.477 -8.531 1.00 0.79 H new ATOM 0 HZ1 LYS A 30 -9.203 -7.424 -7.140 1.00 1.48 H new ATOM 0 HZ2 LYS A 30 -7.879 -6.857 -6.240 1.00 1.48 H new ATOM 0 HZ3 LYS A 30 -9.310 -5.946 -6.310 1.00 1.48 H new ATOM 447 N SER A 31 -5.920 -0.132 -7.252 1.00 0.20 N ATOM 448 CA SER A 31 -5.892 1.279 -6.879 1.00 0.34 C ATOM 449 C SER A 31 -6.518 1.549 -5.499 1.00 0.53 C ATOM 450 O SER A 31 -7.179 2.565 -5.319 1.00 1.25 O ATOM 451 CB SER A 31 -6.671 2.033 -7.929 1.00 0.36 C ATOM 452 OG SER A 31 -6.210 1.702 -9.226 1.00 0.86 O ATOM 0 H SER A 31 -6.698 -0.352 -7.874 1.00 0.20 H new ATOM 0 HA SER A 31 -4.852 1.601 -6.819 1.00 0.34 H new ATOM 0 HB2 SER A 31 -7.731 1.796 -7.843 1.00 0.36 H new ATOM 0 HB3 SER A 31 -6.570 3.106 -7.764 1.00 0.36 H new ATOM 0 HG SER A 31 -6.653 0.883 -9.532 1.00 0.86 H new ATOM 458 N PHE A 32 -6.283 0.638 -4.558 1.00 0.29 N ATOM 459 CA PHE A 32 -6.739 0.700 -3.165 1.00 0.28 C ATOM 460 C PHE A 32 -8.130 1.314 -2.978 1.00 0.26 C ATOM 461 O PHE A 32 -9.131 0.626 -3.074 1.00 0.40 O ATOM 462 CB PHE A 32 -5.727 1.383 -2.267 1.00 0.40 C ATOM 463 CG PHE A 32 -4.452 0.643 -2.009 1.00 0.35 C ATOM 464 CD1 PHE A 32 -4.377 -0.301 -0.998 1.00 0.38 C ATOM 465 CD2 PHE A 32 -3.321 0.907 -2.742 1.00 0.35 C ATOM 466 CE1 PHE A 32 -3.214 -0.960 -0.740 1.00 0.40 C ATOM 467 CE2 PHE A 32 -2.151 0.250 -2.478 1.00 0.34 C ATOM 468 CZ PHE A 32 -2.098 -0.685 -1.478 1.00 0.36 C ATOM 0 H PHE A 32 -5.744 -0.206 -4.752 1.00 0.29 H new ATOM 0 HA PHE A 32 -6.830 -0.343 -2.862 1.00 0.28 H new ATOM 0 HB2 PHE A 32 -5.477 2.348 -2.708 1.00 0.40 H new ATOM 0 HB3 PHE A 32 -6.204 1.584 -1.308 1.00 0.40 H new ATOM 0 HD1 PHE A 32 -5.254 -0.517 -0.406 1.00 0.38 H new ATOM 0 HD2 PHE A 32 -3.356 1.640 -3.534 1.00 0.35 H new ATOM 0 HE1 PHE A 32 -3.174 -1.699 0.047 1.00 0.40 H new ATOM 0 HE2 PHE A 32 -1.267 0.469 -3.059 1.00 0.34 H new ATOM 0 HZ PHE A 32 -1.174 -1.205 -1.273 1.00 0.36 H new ATOM 478 N THR A 33 -8.170 2.610 -2.758 1.00 0.28 N ATOM 479 CA THR A 33 -9.381 3.356 -2.562 1.00 0.36 C ATOM 480 C THR A 33 -10.396 3.141 -3.713 1.00 0.45 C ATOM 481 O THR A 33 -11.604 3.078 -3.477 1.00 1.06 O ATOM 482 CB THR A 33 -9.059 4.881 -2.395 1.00 0.61 C ATOM 483 OG1 THR A 33 -10.209 5.583 -1.923 1.00 1.01 O ATOM 484 CG2 THR A 33 -8.587 5.503 -3.707 1.00 0.78 C ATOM 0 H THR A 33 -7.330 3.187 -2.710 1.00 0.28 H new ATOM 0 HA THR A 33 -9.846 2.984 -1.649 1.00 0.36 H new ATOM 0 HB THR A 33 -8.253 4.966 -1.666 1.00 0.61 H new ATOM 0 HG1 THR A 33 -10.612 5.088 -1.179 1.00 1.01 H new ATOM 0 HG21 THR A 33 -8.373 6.561 -3.552 1.00 0.78 H new ATOM 0 HG22 THR A 33 -7.683 4.996 -4.046 1.00 0.78 H new ATOM 0 HG23 THR A 33 -9.367 5.397 -4.461 1.00 0.78 H new ATOM 492 N ASP A 34 -9.895 2.946 -4.921 1.00 0.32 N ATOM 493 CA ASP A 34 -10.751 2.841 -6.087 1.00 0.34 C ATOM 494 C ASP A 34 -11.083 1.406 -6.400 1.00 0.35 C ATOM 495 O ASP A 34 -12.228 1.068 -6.645 1.00 0.50 O ATOM 496 CB ASP A 34 -10.086 3.495 -7.298 1.00 0.38 C ATOM 497 CG ASP A 34 -10.971 3.482 -8.525 1.00 0.96 C ATOM 498 OD1 ASP A 34 -11.873 4.351 -8.623 1.00 1.04 O ATOM 499 OD2 ASP A 34 -10.779 2.628 -9.409 1.00 1.74 O ATOM 0 H ASP A 34 -8.898 2.857 -5.118 1.00 0.32 H new ATOM 0 HA ASP A 34 -11.680 3.364 -5.861 1.00 0.34 H new ATOM 0 HB2 ASP A 34 -9.826 4.525 -7.053 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -9.154 2.975 -7.521 1.00 0.38 H new ATOM 504 N ASP A 35 -10.081 0.559 -6.345 1.00 0.30 N ATOM 505 CA ASP A 35 -10.256 -0.839 -6.729 1.00 0.32 C ATOM 506 C ASP A 35 -10.698 -1.730 -5.596 1.00 0.35 C ATOM 507 O ASP A 35 -11.416 -2.686 -5.812 1.00 0.52 O ATOM 508 CB ASP A 35 -8.989 -1.415 -7.335 1.00 0.31 C ATOM 509 CG ASP A 35 -8.801 -1.121 -8.798 1.00 0.81 C ATOM 510 OD1 ASP A 35 -9.575 -1.622 -9.623 1.00 1.29 O ATOM 511 OD2 ASP A 35 -7.847 -0.426 -9.144 1.00 1.10 O ATOM 0 H ASP A 35 -9.138 0.803 -6.041 1.00 0.30 H new ATOM 0 HA ASP A 35 -11.054 -0.823 -7.471 1.00 0.32 H new ATOM 0 HB2 ASP A 35 -8.131 -1.025 -6.787 1.00 0.31 H new ATOM 0 HB3 ASP A 35 -8.994 -2.496 -7.193 1.00 0.31 H new ATOM 516 N LEU A 36 -10.258 -1.440 -4.401 1.00 0.30 N ATOM 517 CA LEU A 36 -10.555 -2.306 -3.260 1.00 0.33 C ATOM 518 C LEU A 36 -11.713 -1.750 -2.479 1.00 0.39 C ATOM 519 O LEU A 36 -12.444 -2.499 -1.824 1.00 0.81 O ATOM 520 CB LEU A 36 -9.386 -2.347 -2.297 1.00 0.33 C ATOM 521 CG LEU A 36 -8.005 -2.529 -2.848 1.00 0.33 C ATOM 522 CD1 LEU A 36 -7.031 -2.529 -1.712 1.00 0.36 C ATOM 523 CD2 LEU A 36 -7.889 -3.784 -3.646 1.00 0.36 C ATOM 0 H LEU A 36 -9.695 -0.619 -4.179 1.00 0.30 H new ATOM 0 HA LEU A 36 -10.772 -3.297 -3.658 1.00 0.33 H new ATOM 0 HB2 LEU A 36 -9.395 -1.418 -1.727 1.00 0.33 H new ATOM 0 HB3 LEU A 36 -9.569 -3.156 -1.590 1.00 0.33 H new ATOM 0 HG LEU A 36 -7.784 -1.705 -3.526 1.00 0.33 H new ATOM 0 HD11 LEU A 36 -6.021 -2.661 -2.099 1.00 0.36 H new ATOM 0 HD12 LEU A 36 -7.094 -1.581 -1.178 1.00 0.36 H new ATOM 0 HD13 LEU A 36 -7.268 -3.346 -1.030 1.00 0.36 H new ATOM 0 HD21 LEU A 36 -6.873 -3.880 -4.028 1.00 0.36 H new ATOM 0 HD22 LEU A 36 -8.121 -4.640 -3.013 1.00 0.36 H new ATOM 0 HD23 LEU A 36 -8.589 -3.750 -4.481 1.00 0.36 H new ATOM 535 N ASP A 37 -11.805 -0.412 -2.498 1.00 0.35 N ATOM 536 CA ASP A 37 -12.794 0.364 -1.771 1.00 0.45 C ATOM 537 C ASP A 37 -12.305 0.587 -0.368 1.00 0.39 C ATOM 538 O ASP A 37 -12.800 0.033 0.616 1.00 0.87 O ATOM 539 CB ASP A 37 -14.217 -0.210 -1.835 1.00 0.79 C ATOM 540 CG ASP A 37 -15.231 0.611 -1.064 1.00 0.90 C ATOM 541 OD1 ASP A 37 -15.413 1.810 -1.378 1.00 1.12 O ATOM 542 OD2 ASP A 37 -15.852 0.084 -0.098 1.00 0.99 O ATOM 0 H ASP A 37 -11.167 0.170 -3.041 1.00 0.35 H new ATOM 0 HA ASP A 37 -12.895 1.329 -2.268 1.00 0.45 H new ATOM 0 HB2 ASP A 37 -14.529 -0.274 -2.877 1.00 0.79 H new ATOM 0 HB3 ASP A 37 -14.209 -1.227 -1.442 1.00 0.79 H new ATOM 547 N VAL A 38 -11.209 1.279 -0.324 1.00 0.38 N ATOM 548 CA VAL A 38 -10.562 1.673 0.912 1.00 0.37 C ATOM 549 C VAL A 38 -10.739 3.165 1.068 1.00 0.48 C ATOM 550 O VAL A 38 -10.421 3.913 0.154 1.00 0.79 O ATOM 551 CB VAL A 38 -9.045 1.407 0.845 1.00 0.40 C ATOM 552 CG1 VAL A 38 -8.388 1.670 2.194 1.00 0.50 C ATOM 553 CG2 VAL A 38 -8.758 0.010 0.377 1.00 0.43 C ATOM 0 H VAL A 38 -10.719 1.598 -1.160 1.00 0.38 H new ATOM 0 HA VAL A 38 -10.999 1.108 1.736 1.00 0.37 H new ATOM 0 HB VAL A 38 -8.619 2.097 0.117 1.00 0.40 H new ATOM 0 HG11 VAL A 38 -7.318 1.475 2.122 1.00 0.50 H new ATOM 0 HG12 VAL A 38 -8.549 2.709 2.481 1.00 0.50 H new ATOM 0 HG13 VAL A 38 -8.826 1.014 2.946 1.00 0.50 H new ATOM 0 HG21 VAL A 38 -7.680 -0.147 0.340 1.00 0.43 H new ATOM 0 HG22 VAL A 38 -9.205 -0.704 1.068 1.00 0.43 H new ATOM 0 HG23 VAL A 38 -9.180 -0.134 -0.618 1.00 0.43 H new ATOM 563 N ASP A 39 -11.281 3.593 2.163 1.00 0.39 N ATOM 564 CA ASP A 39 -11.460 5.031 2.409 1.00 0.55 C ATOM 565 C ASP A 39 -10.121 5.761 2.413 1.00 0.67 C ATOM 566 O ASP A 39 -9.218 5.379 3.142 1.00 1.53 O ATOM 567 CB ASP A 39 -12.156 5.298 3.747 1.00 0.64 C ATOM 568 CG ASP A 39 -13.564 4.774 3.811 1.00 1.28 C ATOM 569 OD1 ASP A 39 -14.490 5.505 3.446 1.00 1.51 O ATOM 570 OD2 ASP A 39 -13.765 3.609 4.217 1.00 2.00 O ATOM 0 H ASP A 39 -11.614 2.988 2.913 1.00 0.39 H new ATOM 0 HA ASP A 39 -12.085 5.404 1.597 1.00 0.55 H new ATOM 0 HB2 ASP A 39 -11.572 4.844 4.547 1.00 0.64 H new ATOM 0 HB3 ASP A 39 -12.169 6.372 3.932 1.00 0.64 H new ATOM 575 N SER A 40 -9.991 6.763 1.536 1.00 0.45 N ATOM 576 CA SER A 40 -8.845 7.687 1.473 1.00 0.37 C ATOM 577 C SER A 40 -8.257 8.087 2.840 1.00 0.34 C ATOM 578 O SER A 40 -7.039 8.115 3.003 1.00 0.46 O ATOM 579 CB SER A 40 -9.259 8.913 0.724 1.00 0.51 C ATOM 580 OG SER A 40 -8.222 9.896 0.843 1.00 0.78 O ATOM 0 H SER A 40 -10.699 6.962 0.829 1.00 0.45 H new ATOM 0 HA SER A 40 -8.045 7.149 0.963 1.00 0.37 H new ATOM 0 HB2 SER A 40 -9.434 8.674 -0.325 1.00 0.51 H new ATOM 0 HB3 SER A 40 -10.196 9.302 1.123 1.00 0.51 H new ATOM 0 HG SER A 40 -8.481 10.705 0.354 1.00 0.78 H new ATOM 585 N LEU A 41 -9.108 8.378 3.803 1.00 0.32 N ATOM 586 CA LEU A 41 -8.655 8.785 5.135 1.00 0.36 C ATOM 587 C LEU A 41 -7.832 7.668 5.756 1.00 0.33 C ATOM 588 O LEU A 41 -6.729 7.876 6.264 1.00 0.41 O ATOM 589 CB LEU A 41 -9.860 9.057 6.031 1.00 0.51 C ATOM 590 CG LEU A 41 -10.905 9.984 5.448 1.00 0.65 C ATOM 591 CD1 LEU A 41 -12.098 10.109 6.379 1.00 1.15 C ATOM 592 CD2 LEU A 41 -10.313 11.346 5.137 1.00 1.18 C ATOM 0 H LEU A 41 -10.122 8.343 3.696 1.00 0.32 H new ATOM 0 HA LEU A 41 -8.052 9.688 5.042 1.00 0.36 H new ATOM 0 HB2 LEU A 41 -10.335 8.106 6.271 1.00 0.51 H new ATOM 0 HB3 LEU A 41 -9.505 9.482 6.970 1.00 0.51 H new ATOM 0 HG LEU A 41 -11.253 9.550 4.511 1.00 0.65 H new ATOM 0 HD11 LEU A 41 -12.835 10.780 5.938 1.00 1.15 H new ATOM 0 HD12 LEU A 41 -12.546 9.127 6.530 1.00 1.15 H new ATOM 0 HD13 LEU A 41 -11.770 10.510 7.338 1.00 1.15 H new ATOM 0 HD21 LEU A 41 -11.085 11.992 4.719 1.00 1.18 H new ATOM 0 HD22 LEU A 41 -9.924 11.791 6.053 1.00 1.18 H new ATOM 0 HD23 LEU A 41 -9.504 11.235 4.415 1.00 1.18 H new ATOM 604 N SER A 42 -8.362 6.481 5.648 1.00 0.31 N ATOM 605 CA SER A 42 -7.770 5.306 6.189 1.00 0.33 C ATOM 606 C SER A 42 -6.517 4.909 5.378 1.00 0.27 C ATOM 607 O SER A 42 -5.570 4.342 5.908 1.00 0.26 O ATOM 608 CB SER A 42 -8.808 4.208 6.121 1.00 0.45 C ATOM 609 OG SER A 42 -10.047 4.680 6.631 1.00 0.60 O ATOM 0 H SER A 42 -9.244 6.308 5.165 1.00 0.31 H new ATOM 0 HA SER A 42 -7.455 5.476 7.218 1.00 0.33 H new ATOM 0 HB2 SER A 42 -8.932 3.877 5.090 1.00 0.45 H new ATOM 0 HB3 SER A 42 -8.474 3.344 6.696 1.00 0.45 H new ATOM 0 HG SER A 42 -10.715 3.964 6.582 1.00 0.60 H new ATOM 615 N MET A 43 -6.540 5.256 4.097 1.00 0.27 N ATOM 616 CA MET A 43 -5.486 4.965 3.134 1.00 0.31 C ATOM 617 C MET A 43 -4.149 5.422 3.589 1.00 0.25 C ATOM 618 O MET A 43 -3.200 4.666 3.521 1.00 0.28 O ATOM 619 CB MET A 43 -5.794 5.588 1.771 1.00 0.46 C ATOM 620 CG MET A 43 -6.866 4.895 0.969 1.00 0.73 C ATOM 621 SD MET A 43 -6.256 3.550 -0.052 1.00 0.86 S ATOM 622 CE MET A 43 -5.232 2.580 1.061 1.00 0.40 C ATOM 0 H MET A 43 -7.322 5.766 3.686 1.00 0.27 H new ATOM 0 HA MET A 43 -5.458 3.879 3.043 1.00 0.31 H new ATOM 0 HB2 MET A 43 -6.092 6.625 1.924 1.00 0.46 H new ATOM 0 HB3 MET A 43 -4.877 5.604 1.182 1.00 0.46 H new ATOM 0 HG2 MET A 43 -7.622 4.506 1.651 1.00 0.73 H new ATOM 0 HG3 MET A 43 -7.359 5.628 0.331 1.00 0.73 H new ATOM 0 HE1 MET A 43 -5.178 1.552 0.703 1.00 0.40 H new ATOM 0 HE2 MET A 43 -4.229 3.005 1.096 1.00 0.40 H new ATOM 0 HE3 MET A 43 -5.667 2.594 2.060 1.00 0.40 H new ATOM 632 N VAL A 44 -4.082 6.647 4.067 1.00 0.22 N ATOM 633 CA VAL A 44 -2.834 7.226 4.540 1.00 0.22 C ATOM 634 C VAL A 44 -2.219 6.332 5.627 1.00 0.21 C ATOM 635 O VAL A 44 -1.027 5.997 5.565 1.00 0.26 O ATOM 636 CB VAL A 44 -3.060 8.656 5.078 1.00 0.25 C ATOM 637 CG1 VAL A 44 -1.747 9.282 5.537 1.00 0.31 C ATOM 638 CG2 VAL A 44 -3.704 9.510 4.002 1.00 0.30 C ATOM 0 H VAL A 44 -4.886 7.271 4.140 1.00 0.22 H new ATOM 0 HA VAL A 44 -2.141 7.288 3.701 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.724 8.602 5.941 1.00 0.25 H new ATOM 0 HG11 VAL A 44 -1.935 10.288 5.911 1.00 0.31 H new ATOM 0 HG12 VAL A 44 -1.313 8.675 6.331 1.00 0.31 H new ATOM 0 HG13 VAL A 44 -1.054 9.331 4.697 1.00 0.31 H new ATOM 0 HG21 VAL A 44 -3.862 10.518 4.384 1.00 0.30 H new ATOM 0 HG22 VAL A 44 -3.051 9.551 3.130 1.00 0.30 H new ATOM 0 HG23 VAL A 44 -4.662 9.075 3.717 1.00 0.30 H new ATOM 648 N GLU A 45 -3.057 5.892 6.569 1.00 0.19 N ATOM 649 CA GLU A 45 -2.625 5.017 7.661 1.00 0.18 C ATOM 650 C GLU A 45 -2.075 3.726 7.083 1.00 0.20 C ATOM 651 O GLU A 45 -1.037 3.253 7.486 1.00 0.25 O ATOM 652 CB GLU A 45 -3.793 4.651 8.568 1.00 0.17 C ATOM 653 CG GLU A 45 -4.633 5.802 9.045 1.00 0.29 C ATOM 654 CD GLU A 45 -3.823 6.889 9.711 1.00 0.46 C ATOM 655 OE1 GLU A 45 -3.505 6.768 10.924 1.00 0.68 O ATOM 656 OE2 GLU A 45 -3.492 7.884 9.043 1.00 0.58 O ATOM 0 H GLU A 45 -4.048 6.131 6.596 1.00 0.19 H new ATOM 0 HA GLU A 45 -1.868 5.551 8.236 1.00 0.18 H new ATOM 0 HB2 GLU A 45 -4.437 3.951 8.036 1.00 0.17 H new ATOM 0 HB3 GLU A 45 -3.402 4.125 9.439 1.00 0.17 H new ATOM 0 HG2 GLU A 45 -5.173 6.226 8.198 1.00 0.29 H new ATOM 0 HG3 GLU A 45 -5.381 5.432 9.747 1.00 0.29 H new ATOM 663 N VAL A 46 -2.793 3.194 6.101 1.00 0.19 N ATOM 664 CA VAL A 46 -2.444 1.951 5.412 1.00 0.22 C ATOM 665 C VAL A 46 -1.054 2.038 4.749 1.00 0.20 C ATOM 666 O VAL A 46 -0.332 1.054 4.668 1.00 0.23 O ATOM 667 CB VAL A 46 -3.529 1.589 4.339 1.00 0.31 C ATOM 668 CG1 VAL A 46 -3.162 0.351 3.554 1.00 0.53 C ATOM 669 CG2 VAL A 46 -4.894 1.399 4.982 1.00 0.63 C ATOM 0 H VAL A 46 -3.651 3.621 5.752 1.00 0.19 H new ATOM 0 HA VAL A 46 -2.410 1.162 6.164 1.00 0.22 H new ATOM 0 HB VAL A 46 -3.573 2.430 3.647 1.00 0.31 H new ATOM 0 HG11 VAL A 46 -3.942 0.139 2.823 1.00 0.53 H new ATOM 0 HG12 VAL A 46 -2.216 0.515 3.038 1.00 0.53 H new ATOM 0 HG13 VAL A 46 -3.062 -0.495 4.234 1.00 0.53 H new ATOM 0 HG21 VAL A 46 -5.626 1.149 4.214 1.00 0.63 H new ATOM 0 HG22 VAL A 46 -4.843 0.591 5.712 1.00 0.63 H new ATOM 0 HG23 VAL A 46 -5.192 2.321 5.481 1.00 0.63 H new ATOM 679 N VAL A 47 -0.665 3.230 4.377 1.00 0.17 N ATOM 680 CA VAL A 47 0.602 3.448 3.671 1.00 0.18 C ATOM 681 C VAL A 47 1.701 3.437 4.680 1.00 0.19 C ATOM 682 O VAL A 47 2.705 2.733 4.534 1.00 0.21 O ATOM 683 CB VAL A 47 0.647 4.812 2.949 1.00 0.22 C ATOM 684 CG1 VAL A 47 1.913 4.926 2.115 1.00 0.55 C ATOM 685 CG2 VAL A 47 -0.563 5.015 2.086 1.00 0.54 C ATOM 0 H VAL A 47 -1.202 4.080 4.546 1.00 0.17 H new ATOM 0 HA VAL A 47 0.708 2.661 2.924 1.00 0.18 H new ATOM 0 HB VAL A 47 0.651 5.592 3.710 1.00 0.22 H new ATOM 0 HG11 VAL A 47 1.931 5.893 1.612 1.00 0.55 H new ATOM 0 HG12 VAL A 47 2.785 4.838 2.763 1.00 0.55 H new ATOM 0 HG13 VAL A 47 1.932 4.129 1.371 1.00 0.55 H new ATOM 0 HG21 VAL A 47 -0.499 5.985 1.592 1.00 0.54 H new ATOM 0 HG22 VAL A 47 -0.610 4.227 1.334 1.00 0.54 H new ATOM 0 HG23 VAL A 47 -1.460 4.981 2.704 1.00 0.54 H new ATOM 695 N VAL A 48 1.499 4.231 5.704 1.00 0.19 N ATOM 696 CA VAL A 48 2.427 4.339 6.797 1.00 0.23 C ATOM 697 C VAL A 48 2.593 2.965 7.443 1.00 0.23 C ATOM 698 O VAL A 48 3.701 2.548 7.765 1.00 0.35 O ATOM 699 CB VAL A 48 1.909 5.362 7.848 1.00 0.31 C ATOM 700 CG1 VAL A 48 2.901 5.536 8.976 1.00 0.42 C ATOM 701 CG2 VAL A 48 1.620 6.705 7.194 1.00 0.33 C ATOM 0 H VAL A 48 0.676 4.826 5.800 1.00 0.19 H new ATOM 0 HA VAL A 48 3.389 4.690 6.423 1.00 0.23 H new ATOM 0 HB VAL A 48 0.982 4.968 8.265 1.00 0.31 H new ATOM 0 HG11 VAL A 48 2.512 6.257 9.695 1.00 0.42 H new ATOM 0 HG12 VAL A 48 3.060 4.578 9.472 1.00 0.42 H new ATOM 0 HG13 VAL A 48 3.848 5.898 8.575 1.00 0.42 H new ATOM 0 HG21 VAL A 48 1.259 7.406 7.947 1.00 0.33 H new ATOM 0 HG22 VAL A 48 2.533 7.094 6.744 1.00 0.33 H new ATOM 0 HG23 VAL A 48 0.861 6.578 6.422 1.00 0.33 H new ATOM 711 N ALA A 49 1.488 2.229 7.541 1.00 0.18 N ATOM 712 CA ALA A 49 1.498 0.950 8.157 1.00 0.18 C ATOM 713 C ALA A 49 2.219 -0.046 7.288 1.00 0.17 C ATOM 714 O ALA A 49 2.909 -0.949 7.792 1.00 0.21 O ATOM 715 CB ALA A 49 0.100 0.480 8.501 1.00 0.20 C ATOM 0 H ALA A 49 0.576 2.521 7.190 1.00 0.18 H new ATOM 0 HA ALA A 49 2.040 1.035 9.099 1.00 0.18 H new ATOM 0 HB1 ALA A 49 0.152 -0.502 8.970 1.00 0.20 H new ATOM 0 HB2 ALA A 49 -0.363 1.187 9.189 1.00 0.20 H new ATOM 0 HB3 ALA A 49 -0.497 0.416 7.591 1.00 0.20 H new ATOM 721 N ALA A 50 2.064 0.127 5.975 1.00 0.16 N ATOM 722 CA ALA A 50 2.738 -0.686 5.002 1.00 0.18 C ATOM 723 C ALA A 50 4.232 -0.542 5.178 1.00 0.18 C ATOM 724 O ALA A 50 4.920 -1.517 5.478 1.00 0.21 O ATOM 725 CB ALA A 50 2.307 -0.325 3.561 1.00 0.18 C ATOM 0 H ALA A 50 1.461 0.843 5.570 1.00 0.16 H new ATOM 0 HA ALA A 50 2.458 -1.727 5.162 1.00 0.18 H new ATOM 0 HB1 ALA A 50 2.838 -0.961 2.852 1.00 0.18 H new ATOM 0 HB2 ALA A 50 1.233 -0.479 3.453 1.00 0.18 H new ATOM 0 HB3 ALA A 50 2.546 0.720 3.361 1.00 0.18 H new ATOM 731 N GLU A 51 4.728 0.673 5.087 1.00 0.18 N ATOM 732 CA GLU A 51 6.152 0.883 5.178 1.00 0.23 C ATOM 733 C GLU A 51 6.741 0.504 6.527 1.00 0.23 C ATOM 734 O GLU A 51 7.839 -0.051 6.588 1.00 0.30 O ATOM 735 CB GLU A 51 6.593 2.247 4.637 1.00 0.29 C ATOM 736 CG GLU A 51 5.935 3.469 5.209 1.00 0.31 C ATOM 737 CD GLU A 51 6.756 4.194 6.246 1.00 0.36 C ATOM 738 OE1 GLU A 51 7.008 3.609 7.326 1.00 0.51 O ATOM 739 OE2 GLU A 51 7.136 5.334 6.043 1.00 0.64 O ATOM 0 H GLU A 51 4.173 1.518 4.952 1.00 0.18 H new ATOM 0 HA GLU A 51 6.605 0.165 4.494 1.00 0.23 H new ATOM 0 HB2 GLU A 51 7.668 2.339 4.795 1.00 0.29 H new ATOM 0 HB3 GLU A 51 6.428 2.250 3.560 1.00 0.29 H new ATOM 0 HG2 GLU A 51 5.709 4.159 4.396 1.00 0.31 H new ATOM 0 HG3 GLU A 51 4.984 3.179 5.655 1.00 0.31 H new ATOM 746 N GLU A 52 5.984 0.706 7.590 1.00 0.22 N ATOM 747 CA GLU A 52 6.421 0.294 8.909 1.00 0.26 C ATOM 748 C GLU A 52 6.520 -1.227 9.043 1.00 0.24 C ATOM 749 O GLU A 52 7.255 -1.731 9.893 1.00 0.35 O ATOM 750 CB GLU A 52 5.558 0.891 10.019 1.00 0.33 C ATOM 751 CG GLU A 52 5.802 2.365 10.240 1.00 0.46 C ATOM 752 CD GLU A 52 5.081 2.904 11.437 1.00 1.20 C ATOM 753 OE1 GLU A 52 5.495 2.633 12.563 1.00 1.50 O ATOM 754 OE2 GLU A 52 4.061 3.623 11.273 1.00 2.07 O ATOM 0 H GLU A 52 5.067 1.151 7.565 1.00 0.22 H new ATOM 0 HA GLU A 52 7.428 0.694 9.029 1.00 0.26 H new ATOM 0 HB2 GLU A 52 4.507 0.737 9.775 1.00 0.33 H new ATOM 0 HB3 GLU A 52 5.752 0.355 10.948 1.00 0.33 H new ATOM 0 HG2 GLU A 52 6.872 2.537 10.359 1.00 0.46 H new ATOM 0 HG3 GLU A 52 5.487 2.917 9.354 1.00 0.46 H new ATOM 761 N ARG A 53 5.774 -1.958 8.236 1.00 0.18 N ATOM 762 CA ARG A 53 5.868 -3.406 8.256 1.00 0.21 C ATOM 763 C ARG A 53 6.951 -3.918 7.288 1.00 0.24 C ATOM 764 O ARG A 53 7.725 -4.816 7.632 1.00 0.37 O ATOM 765 CB ARG A 53 4.514 -4.095 7.949 1.00 0.25 C ATOM 766 CG ARG A 53 4.645 -5.617 7.905 1.00 0.41 C ATOM 767 CD ARG A 53 3.364 -6.352 7.545 1.00 0.49 C ATOM 768 NE ARG A 53 3.660 -7.770 7.273 1.00 1.36 N ATOM 769 CZ ARG A 53 2.757 -8.746 7.134 1.00 1.55 C ATOM 770 NH1 ARG A 53 1.492 -8.549 7.470 1.00 1.19 N ATOM 771 NH2 ARG A 53 3.136 -9.938 6.684 1.00 2.48 N ATOM 0 H ARG A 53 5.104 -1.579 7.566 1.00 0.18 H new ATOM 0 HA ARG A 53 6.153 -3.673 9.274 1.00 0.21 H new ATOM 0 HB2 ARG A 53 3.784 -3.815 8.709 1.00 0.25 H new ATOM 0 HB3 ARG A 53 4.133 -3.736 6.993 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.416 -5.881 7.181 1.00 0.41 H new ATOM 0 HG3 ARG A 53 4.988 -5.967 8.878 1.00 0.41 H new ATOM 0 HD2 ARG A 53 2.646 -6.271 8.361 1.00 0.49 H new ATOM 0 HD3 ARG A 53 2.904 -5.893 6.670 1.00 0.49 H new ATOM 0 HE ARG A 53 4.642 -8.030 7.183 1.00 1.36 H new ATOM 0 HH11 ARG A 53 1.197 -7.645 7.839 1.00 1.19 H new ATOM 0 HH12 ARG A 53 0.812 -9.301 7.360 1.00 1.19 H new ATOM 0 HH21 ARG A 53 4.113 -10.106 6.446 1.00 2.48 H new ATOM 0 HH22 ARG A 53 2.449 -10.685 6.577 1.00 2.48 H new ATOM 785 N PHE A 54 7.023 -3.322 6.098 1.00 0.20 N ATOM 786 CA PHE A 54 7.888 -3.859 5.022 1.00 0.26 C ATOM 787 C PHE A 54 9.280 -3.320 5.060 1.00 0.37 C ATOM 788 O PHE A 54 10.094 -3.659 4.213 1.00 0.81 O ATOM 789 CB PHE A 54 7.280 -3.611 3.652 1.00 0.18 C ATOM 790 CG PHE A 54 5.866 -3.990 3.618 1.00 0.14 C ATOM 791 CD1 PHE A 54 5.447 -5.152 4.223 1.00 0.27 C ATOM 792 CD2 PHE A 54 4.944 -3.159 3.061 1.00 0.19 C ATOM 793 CE1 PHE A 54 4.140 -5.469 4.262 1.00 0.36 C ATOM 794 CE2 PHE A 54 3.627 -3.470 3.104 1.00 0.29 C ATOM 795 CZ PHE A 54 3.225 -4.625 3.708 1.00 0.33 C ATOM 0 H PHE A 54 6.506 -2.480 5.847 1.00 0.20 H new ATOM 0 HA PHE A 54 7.951 -4.932 5.203 1.00 0.26 H new ATOM 0 HB2 PHE A 54 7.382 -2.557 3.392 1.00 0.18 H new ATOM 0 HB3 PHE A 54 7.829 -4.179 2.901 1.00 0.18 H new ATOM 0 HD1 PHE A 54 6.173 -5.815 4.670 1.00 0.27 H new ATOM 0 HD2 PHE A 54 5.265 -2.246 2.582 1.00 0.19 H new ATOM 0 HE1 PHE A 54 3.818 -6.388 4.730 1.00 0.36 H new ATOM 0 HE2 PHE A 54 2.898 -2.807 2.662 1.00 0.29 H new ATOM 0 HZ PHE A 54 2.174 -4.872 3.747 1.00 0.33 H new ATOM 805 N ASP A 55 9.520 -2.453 6.014 1.00 0.23 N ATOM 806 CA ASP A 55 10.858 -1.849 6.285 1.00 0.30 C ATOM 807 C ASP A 55 11.187 -0.706 5.349 1.00 0.21 C ATOM 808 O ASP A 55 12.260 -0.107 5.454 1.00 0.44 O ATOM 809 CB ASP A 55 12.026 -2.874 6.276 1.00 0.60 C ATOM 810 CG ASP A 55 11.954 -3.920 7.361 1.00 1.22 C ATOM 811 OD1 ASP A 55 11.238 -4.936 7.179 1.00 1.99 O ATOM 812 OD2 ASP A 55 12.660 -3.782 8.393 1.00 1.56 O ATOM 0 H ASP A 55 8.795 -2.123 6.651 1.00 0.23 H new ATOM 0 HA ASP A 55 10.767 -1.460 7.299 1.00 0.30 H new ATOM 0 HB2 ASP A 55 12.045 -3.375 5.308 1.00 0.60 H new ATOM 0 HB3 ASP A 55 12.967 -2.333 6.373 1.00 0.60 H new ATOM 817 N VAL A 56 10.291 -0.383 4.432 1.00 0.17 N ATOM 818 CA VAL A 56 10.535 0.722 3.548 1.00 0.21 C ATOM 819 C VAL A 56 10.089 2.023 4.258 1.00 0.20 C ATOM 820 O VAL A 56 9.596 1.970 5.388 1.00 0.21 O ATOM 821 CB VAL A 56 9.778 0.512 2.198 1.00 0.27 C ATOM 822 CG1 VAL A 56 8.293 0.622 2.362 1.00 0.29 C ATOM 823 CG2 VAL A 56 10.255 1.421 1.111 1.00 0.37 C ATOM 0 H VAL A 56 9.405 -0.867 4.288 1.00 0.17 H new ATOM 0 HA VAL A 56 11.597 0.793 3.311 1.00 0.21 H new ATOM 0 HB VAL A 56 10.012 -0.507 1.890 1.00 0.27 H new ATOM 0 HG11 VAL A 56 7.808 0.469 1.398 1.00 0.29 H new ATOM 0 HG12 VAL A 56 7.948 -0.135 3.066 1.00 0.29 H new ATOM 0 HG13 VAL A 56 8.041 1.612 2.742 1.00 0.29 H new ATOM 0 HG21 VAL A 56 9.690 1.226 0.199 1.00 0.37 H new ATOM 0 HG22 VAL A 56 10.109 2.458 1.414 1.00 0.37 H new ATOM 0 HG23 VAL A 56 11.314 1.243 0.926 1.00 0.37 H new ATOM 833 N LYS A 57 10.273 3.153 3.643 1.00 0.25 N ATOM 834 CA LYS A 57 9.751 4.370 4.172 1.00 0.25 C ATOM 835 C LYS A 57 9.157 5.168 3.057 1.00 0.22 C ATOM 836 O LYS A 57 9.760 5.314 1.991 1.00 0.28 O ATOM 837 CB LYS A 57 10.794 5.155 4.952 1.00 0.33 C ATOM 838 CG LYS A 57 10.244 6.419 5.589 1.00 0.44 C ATOM 839 CD LYS A 57 10.857 6.658 6.948 1.00 0.89 C ATOM 840 CE LYS A 57 10.397 5.603 7.948 1.00 1.46 C ATOM 841 NZ LYS A 57 8.932 5.648 8.165 1.00 2.12 N ATOM 0 H LYS A 57 10.786 3.254 2.767 1.00 0.25 H new ATOM 0 HA LYS A 57 8.969 4.135 4.894 1.00 0.25 H new ATOM 0 HB2 LYS A 57 11.212 4.517 5.730 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.613 5.420 4.284 1.00 0.33 H new ATOM 0 HG2 LYS A 57 10.445 7.273 4.942 1.00 0.44 H new ATOM 0 HG3 LYS A 57 9.161 6.339 5.685 1.00 0.44 H new ATOM 0 HD2 LYS A 57 11.944 6.640 6.869 1.00 0.89 H new ATOM 0 HD3 LYS A 57 10.580 7.649 7.307 1.00 0.89 H new ATOM 0 HE2 LYS A 57 10.680 4.614 7.588 1.00 1.46 H new ATOM 0 HE3 LYS A 57 10.909 5.755 8.898 1.00 1.46 H new ATOM 0 HZ1 LYS A 57 8.642 4.834 8.743 1.00 2.12 H new ATOM 0 HZ2 LYS A 57 8.681 6.529 8.657 1.00 2.12 H new ATOM 0 HZ3 LYS A 57 8.444 5.613 7.247 1.00 2.12 H new ATOM 855 N ILE A 58 7.970 5.641 3.272 1.00 0.20 N ATOM 856 CA ILE A 58 7.248 6.328 2.248 1.00 0.19 C ATOM 857 C ILE A 58 6.845 7.706 2.752 1.00 0.21 C ATOM 858 O ILE A 58 6.072 7.811 3.705 1.00 0.25 O ATOM 859 CB ILE A 58 5.973 5.527 1.839 1.00 0.19 C ATOM 860 CG1 ILE A 58 6.351 4.077 1.480 1.00 0.22 C ATOM 861 CG2 ILE A 58 5.284 6.200 0.651 1.00 0.20 C ATOM 862 CD1 ILE A 58 5.181 3.168 1.186 1.00 0.24 C ATOM 0 H ILE A 58 7.475 5.562 4.160 1.00 0.20 H new ATOM 0 HA ILE A 58 7.890 6.427 1.373 1.00 0.19 H new ATOM 0 HB ILE A 58 5.283 5.513 2.682 1.00 0.19 H new ATOM 0 HG12 ILE A 58 7.007 4.093 0.610 1.00 0.22 H new ATOM 0 HG13 ILE A 58 6.924 3.652 2.304 1.00 0.22 H new ATOM 0 HG21 ILE A 58 4.396 5.631 0.375 1.00 0.20 H new ATOM 0 HG22 ILE A 58 4.995 7.215 0.925 1.00 0.20 H new ATOM 0 HG23 ILE A 58 5.970 6.235 -0.196 1.00 0.20 H new ATOM 0 HD11 ILE A 58 5.547 2.170 0.944 1.00 0.24 H new ATOM 0 HD12 ILE A 58 4.533 3.115 2.061 1.00 0.24 H new ATOM 0 HD13 ILE A 58 4.617 3.562 0.341 1.00 0.24 H new ATOM 874 N PRO A 59 7.395 8.774 2.169 1.00 0.23 N ATOM 875 CA PRO A 59 7.014 10.140 2.513 1.00 0.28 C ATOM 876 C PRO A 59 5.591 10.401 2.082 1.00 0.24 C ATOM 877 O PRO A 59 5.100 9.750 1.151 1.00 0.21 O ATOM 878 CB PRO A 59 7.934 11.000 1.648 1.00 0.33 C ATOM 879 CG PRO A 59 8.328 10.110 0.532 1.00 0.30 C ATOM 880 CD PRO A 59 8.439 8.746 1.134 1.00 0.25 C ATOM 0 HA PRO A 59 7.092 10.337 3.582 1.00 0.28 H new ATOM 0 HB2 PRO A 59 7.420 11.890 1.284 1.00 0.33 H new ATOM 0 HB3 PRO A 59 8.803 11.341 2.210 1.00 0.33 H new ATOM 0 HG2 PRO A 59 7.586 10.128 -0.266 1.00 0.30 H new ATOM 0 HG3 PRO A 59 9.275 10.425 0.094 1.00 0.30 H new ATOM 0 HD2 PRO A 59 8.261 7.961 0.399 1.00 0.25 H new ATOM 0 HD3 PRO A 59 9.427 8.568 1.558 1.00 0.25 H new ATOM 888 N ASP A 60 4.954 11.386 2.699 1.00 0.30 N ATOM 889 CA ASP A 60 3.571 11.777 2.369 1.00 0.34 C ATOM 890 C ASP A 60 3.485 12.130 0.886 1.00 0.31 C ATOM 891 O ASP A 60 2.464 11.916 0.227 1.00 0.36 O ATOM 892 CB ASP A 60 3.116 12.985 3.224 1.00 0.51 C ATOM 893 CG ASP A 60 3.746 14.310 2.813 1.00 1.25 C ATOM 894 OD1 ASP A 60 4.970 14.448 2.907 1.00 1.98 O ATOM 895 OD2 ASP A 60 3.022 15.254 2.419 1.00 1.92 O ATOM 0 H ASP A 60 5.372 11.943 3.444 1.00 0.30 H new ATOM 0 HA ASP A 60 2.910 10.938 2.588 1.00 0.34 H new ATOM 0 HB2 ASP A 60 2.032 13.075 3.159 1.00 0.51 H new ATOM 0 HB3 ASP A 60 3.357 12.789 4.269 1.00 0.51 H new ATOM 900 N ASP A 61 4.600 12.619 0.372 1.00 0.30 N ATOM 901 CA ASP A 61 4.754 12.972 -1.014 1.00 0.37 C ATOM 902 C ASP A 61 4.553 11.768 -1.920 1.00 0.33 C ATOM 903 O ASP A 61 3.802 11.837 -2.872 1.00 0.46 O ATOM 904 CB ASP A 61 6.121 13.585 -1.250 1.00 0.50 C ATOM 905 CG ASP A 61 6.354 13.951 -2.687 1.00 1.16 C ATOM 906 OD1 ASP A 61 5.558 14.710 -3.256 1.00 1.16 O ATOM 907 OD2 ASP A 61 7.354 13.537 -3.253 1.00 2.06 O ATOM 0 H ASP A 61 5.440 12.783 0.927 1.00 0.30 H new ATOM 0 HA ASP A 61 3.987 13.706 -1.260 1.00 0.37 H new ATOM 0 HB2 ASP A 61 6.226 14.476 -0.631 1.00 0.50 H new ATOM 0 HB3 ASP A 61 6.890 12.882 -0.930 1.00 0.50 H new ATOM 912 N ASP A 62 5.185 10.659 -1.585 1.00 0.25 N ATOM 913 CA ASP A 62 5.073 9.447 -2.395 1.00 0.25 C ATOM 914 C ASP A 62 3.835 8.667 -2.063 1.00 0.23 C ATOM 915 O ASP A 62 3.335 7.918 -2.897 1.00 0.28 O ATOM 916 CB ASP A 62 6.308 8.552 -2.324 1.00 0.26 C ATOM 917 CG ASP A 62 7.492 9.134 -3.053 1.00 0.36 C ATOM 918 OD1 ASP A 62 7.339 9.561 -4.209 1.00 0.52 O ATOM 919 OD2 ASP A 62 8.592 9.161 -2.488 1.00 0.44 O ATOM 0 H ASP A 62 5.780 10.566 -0.762 1.00 0.25 H new ATOM 0 HA ASP A 62 4.997 9.794 -3.425 1.00 0.25 H new ATOM 0 HB2 ASP A 62 6.574 8.389 -1.280 1.00 0.26 H new ATOM 0 HB3 ASP A 62 6.069 7.577 -2.748 1.00 0.26 H new ATOM 924 N VAL A 63 3.334 8.843 -0.842 1.00 0.22 N ATOM 925 CA VAL A 63 2.054 8.259 -0.417 1.00 0.26 C ATOM 926 C VAL A 63 0.989 8.647 -1.435 1.00 0.29 C ATOM 927 O VAL A 63 0.259 7.803 -1.945 1.00 0.38 O ATOM 928 CB VAL A 63 1.627 8.797 1.000 1.00 0.27 C ATOM 929 CG1 VAL A 63 0.218 8.371 1.369 1.00 0.31 C ATOM 930 CG2 VAL A 63 2.581 8.329 2.076 1.00 0.27 C ATOM 0 H VAL A 63 3.798 9.392 -0.118 1.00 0.22 H new ATOM 0 HA VAL A 63 2.162 7.176 -0.354 1.00 0.26 H new ATOM 0 HB VAL A 63 1.658 9.885 0.936 1.00 0.27 H new ATOM 0 HG11 VAL A 63 -0.035 8.764 2.354 1.00 0.31 H new ATOM 0 HG12 VAL A 63 -0.484 8.760 0.632 1.00 0.31 H new ATOM 0 HG13 VAL A 63 0.160 7.283 1.387 1.00 0.31 H new ATOM 0 HG21 VAL A 63 2.259 8.717 3.042 1.00 0.27 H new ATOM 0 HG22 VAL A 63 2.588 7.239 2.107 1.00 0.27 H new ATOM 0 HG23 VAL A 63 3.585 8.692 1.856 1.00 0.27 H new ATOM 940 N LYS A 64 0.959 9.926 -1.766 1.00 0.27 N ATOM 941 CA LYS A 64 -0.024 10.439 -2.703 1.00 0.34 C ATOM 942 C LYS A 64 0.292 10.079 -4.174 1.00 0.32 C ATOM 943 O LYS A 64 -0.475 10.415 -5.070 1.00 0.38 O ATOM 944 CB LYS A 64 -0.238 11.953 -2.532 1.00 0.44 C ATOM 945 CG LYS A 64 0.913 12.846 -2.986 1.00 0.83 C ATOM 946 CD LYS A 64 0.591 14.293 -2.689 1.00 0.73 C ATOM 947 CE LYS A 64 1.578 15.280 -3.310 1.00 1.59 C ATOM 948 NZ LYS A 64 2.916 15.202 -2.704 1.00 2.16 N ATOM 0 H LYS A 64 1.603 10.627 -1.400 1.00 0.27 H new ATOM 0 HA LYS A 64 -0.960 9.937 -2.458 1.00 0.34 H new ATOM 0 HB2 LYS A 64 -1.133 12.238 -3.085 1.00 0.44 H new ATOM 0 HB3 LYS A 64 -0.436 12.155 -1.479 1.00 0.44 H new ATOM 0 HG2 LYS A 64 1.832 12.557 -2.476 1.00 0.83 H new ATOM 0 HG3 LYS A 64 1.087 12.715 -4.054 1.00 0.83 H new ATOM 0 HD2 LYS A 64 -0.411 14.516 -3.055 1.00 0.73 H new ATOM 0 HD3 LYS A 64 0.576 14.439 -1.609 1.00 0.73 H new ATOM 0 HE2 LYS A 64 1.656 15.085 -4.380 1.00 1.59 H new ATOM 0 HE3 LYS A 64 1.191 16.293 -3.198 1.00 1.59 H new ATOM 0 HZ1 LYS A 64 3.444 16.073 -2.914 1.00 2.16 H new ATOM 0 HZ2 LYS A 64 2.825 15.092 -1.674 1.00 2.16 H new ATOM 0 HZ3 LYS A 64 3.427 14.385 -3.095 1.00 2.16 H new ATOM 962 N ASN A 65 1.411 9.409 -4.417 1.00 0.26 N ATOM 963 CA ASN A 65 1.800 9.002 -5.764 1.00 0.29 C ATOM 964 C ASN A 65 1.439 7.572 -6.001 1.00 0.28 C ATOM 965 O ASN A 65 1.265 7.142 -7.143 1.00 0.42 O ATOM 966 CB ASN A 65 3.289 9.136 -5.967 1.00 0.36 C ATOM 967 CG ASN A 65 3.793 10.553 -6.196 1.00 0.90 C ATOM 968 OD1 ASN A 65 3.107 11.530 -5.678 1.00 1.59 O flip ATOM 969 ND2 ASN A 65 4.802 10.752 -6.875 1.00 1.43 N flip ATOM 0 H ASN A 65 2.072 9.133 -3.691 1.00 0.26 H new ATOM 0 HA ASN A 65 1.271 9.654 -6.459 1.00 0.29 H new ATOM 0 HB2 ASN A 65 3.796 8.725 -5.094 1.00 0.36 H new ATOM 0 HB3 ASN A 65 3.578 8.523 -6.821 1.00 0.36 H new ATOM 0 HD21 ASN A 65 5.317 9.963 -7.267 1.00 1.43 H new ATOM 0 HD22 ASN A 65 5.122 11.705 -7.045 1.00 1.43 H new ATOM 976 N LEU A 66 1.365 6.816 -4.936 1.00 0.21 N ATOM 977 CA LEU A 66 1.006 5.456 -5.025 1.00 0.23 C ATOM 978 C LEU A 66 -0.482 5.430 -5.152 1.00 0.25 C ATOM 979 O LEU A 66 -1.181 6.000 -4.325 1.00 0.31 O ATOM 980 CB LEU A 66 1.439 4.667 -3.762 1.00 0.22 C ATOM 981 CG LEU A 66 2.916 4.778 -3.324 1.00 0.21 C ATOM 982 CD1 LEU A 66 3.210 3.835 -2.156 1.00 0.22 C ATOM 983 CD2 LEU A 66 3.859 4.515 -4.487 1.00 0.23 C ATOM 0 H LEU A 66 1.556 7.143 -3.989 1.00 0.21 H new ATOM 0 HA LEU A 66 1.501 4.986 -5.874 1.00 0.23 H new ATOM 0 HB2 LEU A 66 0.816 4.995 -2.930 1.00 0.22 H new ATOM 0 HB3 LEU A 66 1.216 3.613 -3.931 1.00 0.22 H new ATOM 0 HG LEU A 66 3.087 5.800 -2.986 1.00 0.21 H new ATOM 0 HD11 LEU A 66 4.256 3.931 -1.865 1.00 0.22 H new ATOM 0 HD12 LEU A 66 2.573 4.094 -1.310 1.00 0.22 H new ATOM 0 HD13 LEU A 66 3.011 2.807 -2.459 1.00 0.22 H new ATOM 0 HD21 LEU A 66 4.891 4.601 -4.146 1.00 0.23 H new ATOM 0 HD22 LEU A 66 3.687 3.511 -4.875 1.00 0.23 H new ATOM 0 HD23 LEU A 66 3.676 5.245 -5.276 1.00 0.23 H new ATOM 995 N LYS A 67 -0.960 4.902 -6.211 1.00 0.28 N ATOM 996 CA LYS A 67 -2.383 4.771 -6.358 1.00 0.34 C ATOM 997 C LYS A 67 -2.787 3.341 -6.282 1.00 0.30 C ATOM 998 O LYS A 67 -3.814 3.018 -5.726 1.00 0.38 O ATOM 999 CB LYS A 67 -3.015 5.523 -7.580 1.00 0.46 C ATOM 1000 CG LYS A 67 -2.418 5.272 -8.974 1.00 1.05 C ATOM 1001 CD LYS A 67 -1.091 5.997 -9.178 1.00 1.26 C ATOM 1002 CE LYS A 67 -0.557 5.826 -10.591 1.00 1.83 C ATOM 1003 NZ LYS A 67 -0.389 4.404 -10.960 1.00 2.55 N ATOM 0 H LYS A 67 -0.405 4.551 -6.992 1.00 0.28 H new ATOM 0 HA LYS A 67 -2.812 5.301 -5.508 1.00 0.34 H new ATOM 0 HB2 LYS A 67 -4.073 5.264 -7.619 1.00 0.46 H new ATOM 0 HB3 LYS A 67 -2.956 6.593 -7.380 1.00 0.46 H new ATOM 0 HG2 LYS A 67 -2.269 4.201 -9.115 1.00 1.05 H new ATOM 0 HG3 LYS A 67 -3.128 5.598 -9.734 1.00 1.05 H new ATOM 0 HD2 LYS A 67 -1.222 7.058 -8.966 1.00 1.26 H new ATOM 0 HD3 LYS A 67 -0.358 5.618 -8.466 1.00 1.26 H new ATOM 0 HE2 LYS A 67 -1.239 6.303 -11.295 1.00 1.83 H new ATOM 0 HE3 LYS A 67 0.402 6.337 -10.679 1.00 1.83 H new ATOM 0 HZ1 LYS A 67 0.557 4.260 -11.367 1.00 2.55 H new ATOM 0 HZ2 LYS A 67 -0.495 3.811 -10.113 1.00 2.55 H new ATOM 0 HZ3 LYS A 67 -1.111 4.139 -11.660 1.00 2.55 H new ATOM 1017 N THR A 68 -1.958 2.463 -6.794 1.00 0.23 N ATOM 1018 CA THR A 68 -2.242 1.098 -6.704 1.00 0.19 C ATOM 1019 C THR A 68 -1.256 0.452 -5.777 1.00 0.18 C ATOM 1020 O THR A 68 -0.302 1.084 -5.304 1.00 0.20 O ATOM 1021 CB THR A 68 -2.178 0.379 -8.076 1.00 0.18 C ATOM 1022 OG1 THR A 68 -0.829 0.323 -8.527 1.00 0.21 O ATOM 1023 CG2 THR A 68 -3.020 1.095 -9.119 1.00 0.22 C ATOM 0 H THR A 68 -1.087 2.695 -7.272 1.00 0.23 H new ATOM 0 HA THR A 68 -3.261 1.005 -6.330 1.00 0.19 H new ATOM 0 HB THR A 68 -2.574 -0.628 -7.943 1.00 0.18 H new ATOM 0 HG1 THR A 68 -0.495 1.233 -8.674 1.00 0.21 H new ATOM 0 HG21 THR A 68 -2.952 0.564 -10.068 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.059 1.122 -8.792 1.00 0.22 H new ATOM 0 HG23 THR A 68 -2.653 2.114 -9.246 1.00 0.22 H new ATOM 1031 N VAL A 69 -1.435 -0.806 -5.567 1.00 0.19 N ATOM 1032 CA VAL A 69 -0.537 -1.580 -4.807 1.00 0.18 C ATOM 1033 C VAL A 69 0.548 -2.082 -5.725 1.00 0.15 C ATOM 1034 O VAL A 69 1.615 -2.470 -5.295 1.00 0.17 O ATOM 1035 CB VAL A 69 -1.276 -2.673 -3.964 1.00 0.34 C ATOM 1036 CG1 VAL A 69 -2.425 -3.207 -4.727 1.00 1.05 C ATOM 1037 CG2 VAL A 69 -0.377 -3.812 -3.516 1.00 1.21 C ATOM 0 H VAL A 69 -2.231 -1.330 -5.931 1.00 0.19 H new ATOM 0 HA VAL A 69 -0.048 -0.976 -4.042 1.00 0.18 H new ATOM 0 HB VAL A 69 -1.620 -2.179 -3.055 1.00 0.34 H new ATOM 0 HG11 VAL A 69 -2.934 -3.967 -4.134 1.00 1.05 H new ATOM 0 HG12 VAL A 69 -3.119 -2.398 -4.953 1.00 1.05 H new ATOM 0 HG13 VAL A 69 -2.070 -3.651 -5.657 1.00 1.05 H new ATOM 0 HG21 VAL A 69 -0.959 -4.529 -2.938 1.00 1.21 H new ATOM 0 HG22 VAL A 69 0.045 -4.308 -4.390 1.00 1.21 H new ATOM 0 HG23 VAL A 69 0.430 -3.417 -2.898 1.00 1.21 H new ATOM 1047 N GLY A 70 0.290 -1.938 -7.035 1.00 0.14 N ATOM 1048 CA GLY A 70 1.311 -2.258 -8.019 1.00 0.16 C ATOM 1049 C GLY A 70 2.369 -1.189 -7.970 1.00 0.19 C ATOM 1050 O GLY A 70 3.548 -1.447 -8.121 1.00 0.33 O ATOM 0 H GLY A 70 -0.596 -1.610 -7.420 1.00 0.14 H new ATOM 0 HA2 GLY A 70 1.748 -3.234 -7.808 1.00 0.16 H new ATOM 0 HA3 GLY A 70 0.873 -2.313 -9.016 1.00 0.16 H new ATOM 1054 N ASP A 71 1.904 0.014 -7.735 1.00 0.17 N ATOM 1055 CA ASP A 71 2.718 1.180 -7.504 1.00 0.20 C ATOM 1056 C ASP A 71 3.464 1.024 -6.199 1.00 0.17 C ATOM 1057 O ASP A 71 4.693 1.003 -6.159 1.00 0.20 O ATOM 1058 CB ASP A 71 1.792 2.393 -7.335 1.00 0.32 C ATOM 1059 CG ASP A 71 1.193 2.983 -8.565 1.00 0.87 C ATOM 1060 OD1 ASP A 71 1.917 3.635 -9.318 1.00 1.28 O ATOM 1061 OD2 ASP A 71 0.019 2.739 -8.855 1.00 1.39 O ATOM 0 H ASP A 71 0.905 0.214 -7.698 1.00 0.17 H new ATOM 0 HA ASP A 71 3.409 1.306 -8.337 1.00 0.20 H new ATOM 0 HB2 ASP A 71 0.978 2.103 -6.671 1.00 0.32 H new ATOM 0 HB3 ASP A 71 2.354 3.176 -6.827 1.00 0.32 H new ATOM 1066 N ALA A 72 2.670 0.888 -5.152 1.00 0.15 N ATOM 1067 CA ALA A 72 3.103 0.841 -3.762 1.00 0.13 C ATOM 1068 C ALA A 72 4.180 -0.134 -3.546 1.00 0.12 C ATOM 1069 O ALA A 72 5.271 0.222 -3.202 1.00 0.14 O ATOM 1070 CB ALA A 72 1.936 0.439 -2.868 1.00 0.13 C ATOM 0 H ALA A 72 1.658 0.803 -5.250 1.00 0.15 H new ATOM 0 HA ALA A 72 3.470 1.838 -3.516 1.00 0.13 H new ATOM 0 HB1 ALA A 72 2.267 0.406 -1.830 1.00 0.13 H new ATOM 0 HB2 ALA A 72 1.132 1.168 -2.969 1.00 0.13 H new ATOM 0 HB3 ALA A 72 1.573 -0.545 -3.164 1.00 0.13 H new ATOM 1076 N THR A 73 3.873 -1.347 -3.821 1.00 0.11 N ATOM 1077 CA THR A 73 4.743 -2.448 -3.600 1.00 0.13 C ATOM 1078 C THR A 73 6.053 -2.341 -4.360 1.00 0.16 C ATOM 1079 O THR A 73 7.105 -2.719 -3.848 1.00 0.24 O ATOM 1080 CB THR A 73 4.019 -3.707 -3.976 1.00 0.14 C ATOM 1081 OG1 THR A 73 2.810 -3.765 -3.226 1.00 0.15 O ATOM 1082 CG2 THR A 73 4.847 -4.890 -3.680 1.00 0.17 C ATOM 0 H THR A 73 2.974 -1.614 -4.222 1.00 0.11 H new ATOM 0 HA THR A 73 5.013 -2.455 -2.544 1.00 0.13 H new ATOM 0 HB THR A 73 3.806 -3.703 -5.045 1.00 0.14 H new ATOM 0 HG1 THR A 73 2.109 -3.269 -3.697 1.00 0.15 H new ATOM 0 HG21 THR A 73 4.304 -5.793 -3.960 1.00 0.17 H new ATOM 0 HG22 THR A 73 5.776 -4.835 -4.247 1.00 0.17 H new ATOM 0 HG23 THR A 73 5.073 -4.918 -2.614 1.00 0.17 H new ATOM 1090 N LYS A 74 5.985 -1.777 -5.519 1.00 0.17 N ATOM 1091 CA LYS A 74 7.099 -1.624 -6.351 1.00 0.20 C ATOM 1092 C LYS A 74 8.002 -0.595 -5.734 1.00 0.23 C ATOM 1093 O LYS A 74 9.193 -0.794 -5.638 1.00 0.45 O ATOM 1094 CB LYS A 74 6.590 -1.245 -7.729 1.00 0.25 C ATOM 1095 CG LYS A 74 7.616 -0.756 -8.709 1.00 0.98 C ATOM 1096 CD LYS A 74 7.702 0.751 -8.673 1.00 2.21 C ATOM 1097 CE LYS A 74 6.611 1.412 -9.490 1.00 2.92 C ATOM 1098 NZ LYS A 74 6.916 2.836 -9.703 1.00 3.63 N ATOM 0 H LYS A 74 5.121 -1.404 -5.912 1.00 0.17 H new ATOM 0 HA LYS A 74 7.685 -2.537 -6.459 1.00 0.20 H new ATOM 0 HB2 LYS A 74 6.093 -2.114 -8.160 1.00 0.25 H new ATOM 0 HB3 LYS A 74 5.833 -0.470 -7.612 1.00 0.25 H new ATOM 0 HG2 LYS A 74 8.589 -1.188 -8.473 1.00 0.98 H new ATOM 0 HG3 LYS A 74 7.355 -1.088 -9.714 1.00 0.98 H new ATOM 0 HD2 LYS A 74 7.635 1.091 -7.640 1.00 2.21 H new ATOM 0 HD3 LYS A 74 8.675 1.066 -9.050 1.00 2.21 H new ATOM 0 HE2 LYS A 74 6.512 0.908 -10.451 1.00 2.92 H new ATOM 0 HE3 LYS A 74 5.654 1.312 -8.978 1.00 2.92 H new ATOM 0 HZ1 LYS A 74 6.158 3.273 -10.265 1.00 3.63 H new ATOM 0 HZ2 LYS A 74 6.987 3.317 -8.784 1.00 3.63 H new ATOM 0 HZ3 LYS A 74 7.819 2.925 -10.211 1.00 3.63 H new ATOM 1112 N TYR A 75 7.386 0.471 -5.261 1.00 0.16 N ATOM 1113 CA TYR A 75 8.058 1.543 -4.566 1.00 0.16 C ATOM 1114 C TYR A 75 8.709 1.004 -3.307 1.00 0.16 C ATOM 1115 O TYR A 75 9.895 1.238 -3.038 1.00 0.19 O ATOM 1116 CB TYR A 75 7.027 2.596 -4.178 1.00 0.16 C ATOM 1117 CG TYR A 75 7.612 3.771 -3.444 1.00 0.18 C ATOM 1118 CD1 TYR A 75 8.231 4.805 -4.117 1.00 0.26 C ATOM 1119 CD2 TYR A 75 7.569 3.821 -2.062 1.00 0.21 C ATOM 1120 CE1 TYR A 75 8.790 5.855 -3.429 1.00 0.32 C ATOM 1121 CE2 TYR A 75 8.116 4.861 -1.373 1.00 0.26 C ATOM 1122 CZ TYR A 75 8.731 5.877 -2.053 1.00 0.28 C ATOM 1123 OH TYR A 75 9.296 6.918 -1.356 1.00 0.40 O ATOM 0 H TYR A 75 6.381 0.616 -5.353 1.00 0.16 H new ATOM 0 HA TYR A 75 8.821 1.979 -5.212 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.528 2.953 -5.079 1.00 0.16 H new ATOM 0 HB3 TYR A 75 6.264 2.132 -3.554 1.00 0.16 H new ATOM 0 HD1 TYR A 75 8.276 4.789 -5.196 1.00 0.26 H new ATOM 0 HD2 TYR A 75 7.092 3.019 -1.518 1.00 0.21 H new ATOM 0 HE1 TYR A 75 9.273 6.659 -3.964 1.00 0.32 H new ATOM 0 HE2 TYR A 75 8.065 4.884 -0.294 1.00 0.26 H new ATOM 0 HH TYR A 75 9.175 7.751 -1.858 1.00 0.40 H new ATOM 1133 N ILE A 76 7.905 0.301 -2.550 1.00 0.14 N ATOM 1134 CA ILE A 76 8.282 -0.313 -1.316 1.00 0.16 C ATOM 1135 C ILE A 76 9.485 -1.213 -1.513 1.00 0.17 C ATOM 1136 O ILE A 76 10.547 -0.914 -1.001 1.00 0.21 O ATOM 1137 CB ILE A 76 7.079 -1.095 -0.755 1.00 0.15 C ATOM 1138 CG1 ILE A 76 6.008 -0.116 -0.322 1.00 0.13 C ATOM 1139 CG2 ILE A 76 7.482 -1.973 0.409 1.00 0.19 C ATOM 1140 CD1 ILE A 76 4.673 -0.751 -0.124 1.00 0.13 C ATOM 0 H ILE A 76 6.928 0.138 -2.794 1.00 0.14 H new ATOM 0 HA ILE A 76 8.568 0.454 -0.597 1.00 0.16 H new ATOM 0 HB ILE A 76 6.693 -1.746 -1.539 1.00 0.15 H new ATOM 0 HG12 ILE A 76 6.317 0.362 0.608 1.00 0.13 H new ATOM 0 HG13 ILE A 76 5.921 0.671 -1.071 1.00 0.13 H new ATOM 0 HG21 ILE A 76 6.609 -2.510 0.779 1.00 0.19 H new ATOM 0 HG22 ILE A 76 8.236 -2.689 0.081 1.00 0.19 H new ATOM 0 HG23 ILE A 76 7.893 -1.354 1.207 1.00 0.19 H new ATOM 0 HD11 ILE A 76 3.952 0.006 0.185 1.00 0.13 H new ATOM 0 HD12 ILE A 76 4.344 -1.205 -1.059 1.00 0.13 H new ATOM 0 HD13 ILE A 76 4.746 -1.519 0.646 1.00 0.13 H new ATOM 1152 N LEU A 77 9.323 -2.281 -2.288 1.00 0.17 N ATOM 1153 CA LEU A 77 10.381 -3.255 -2.557 1.00 0.20 C ATOM 1154 C LEU A 77 11.628 -2.543 -3.041 1.00 0.22 C ATOM 1155 O LEU A 77 12.736 -2.831 -2.583 1.00 0.29 O ATOM 1156 CB LEU A 77 9.864 -4.241 -3.632 1.00 0.23 C ATOM 1157 CG LEU A 77 10.727 -5.434 -4.106 1.00 0.78 C ATOM 1158 CD1 LEU A 77 9.853 -6.311 -4.952 1.00 1.08 C ATOM 1159 CD2 LEU A 77 11.921 -5.004 -4.958 1.00 1.44 C ATOM 0 H LEU A 77 8.442 -2.499 -2.754 1.00 0.17 H new ATOM 0 HA LEU A 77 10.637 -3.800 -1.649 1.00 0.20 H new ATOM 0 HB2 LEU A 77 8.926 -4.654 -3.260 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.624 -3.651 -4.516 1.00 0.23 H new ATOM 0 HG LEU A 77 11.117 -5.941 -3.223 1.00 0.78 H new ATOM 0 HD11 LEU A 77 10.429 -7.166 -5.306 1.00 1.08 H new ATOM 0 HD12 LEU A 77 9.008 -6.663 -4.360 1.00 1.08 H new ATOM 0 HD13 LEU A 77 9.485 -5.743 -5.806 1.00 1.08 H new ATOM 0 HD21 LEU A 77 12.488 -5.884 -5.260 1.00 1.44 H new ATOM 0 HD22 LEU A 77 11.565 -4.479 -5.845 1.00 1.44 H new ATOM 0 HD23 LEU A 77 12.562 -4.341 -4.377 1.00 1.44 H new ATOM 1171 N ASP A 78 11.417 -1.565 -3.899 1.00 0.22 N ATOM 1172 CA ASP A 78 12.495 -0.844 -4.546 1.00 0.29 C ATOM 1173 C ASP A 78 13.354 -0.114 -3.549 1.00 0.30 C ATOM 1174 O ASP A 78 14.573 -0.035 -3.691 1.00 0.36 O ATOM 1175 CB ASP A 78 11.947 0.108 -5.624 1.00 0.45 C ATOM 1176 CG ASP A 78 12.981 1.087 -6.136 1.00 0.49 C ATOM 1177 OD1 ASP A 78 13.898 0.657 -6.860 1.00 0.63 O ATOM 1178 OD2 ASP A 78 12.910 2.297 -5.806 1.00 0.59 O ATOM 0 H ASP A 78 10.486 -1.246 -4.169 1.00 0.22 H new ATOM 0 HA ASP A 78 13.134 -1.576 -5.039 1.00 0.29 H new ATOM 0 HB2 ASP A 78 11.567 -0.480 -6.460 1.00 0.45 H new ATOM 0 HB3 ASP A 78 11.102 0.662 -5.215 1.00 0.45 H new ATOM 1183 N HIS A 79 12.738 0.360 -2.519 1.00 0.29 N ATOM 1184 CA HIS A 79 13.433 1.112 -1.519 1.00 0.36 C ATOM 1185 C HIS A 79 13.881 0.266 -0.309 1.00 0.42 C ATOM 1186 O HIS A 79 14.621 0.759 0.553 1.00 0.58 O ATOM 1187 CB HIS A 79 12.621 2.329 -1.099 1.00 0.38 C ATOM 1188 CG HIS A 79 12.677 3.492 -2.052 1.00 0.61 C ATOM 1189 ND1 HIS A 79 13.504 4.565 -1.864 1.00 0.99 N ATOM 1190 CD2 HIS A 79 11.991 3.755 -3.190 1.00 0.87 C ATOM 1191 CE1 HIS A 79 13.344 5.430 -2.832 1.00 1.25 C ATOM 1192 NE2 HIS A 79 12.432 4.972 -3.655 1.00 1.18 N ATOM 0 H HIS A 79 11.741 0.240 -2.343 1.00 0.29 H new ATOM 0 HA HIS A 79 14.358 1.460 -1.978 1.00 0.36 H new ATOM 0 HB2 HIS A 79 11.580 2.028 -0.978 1.00 0.38 H new ATOM 0 HB3 HIS A 79 12.973 2.662 -0.122 1.00 0.38 H new ATOM 0 HD2 HIS A 79 11.240 3.128 -3.646 1.00 0.87 H new ATOM 0 HE1 HIS A 79 13.874 6.365 -2.936 1.00 1.25 H new ATOM 0 HE2 HIS A 79 12.104 5.440 -4.500 1.00 1.18 H new ATOM 1201 N GLN A 80 13.464 -1.004 -0.239 1.00 0.39 N ATOM 1202 CA GLN A 80 13.905 -1.862 0.875 1.00 0.49 C ATOM 1203 C GLN A 80 14.937 -2.865 0.494 1.00 0.58 C ATOM 1204 O GLN A 80 16.106 -2.754 0.865 1.00 0.83 O ATOM 1205 CB GLN A 80 12.767 -2.513 1.692 1.00 0.67 C ATOM 1206 CG GLN A 80 11.557 -2.953 0.900 1.00 0.52 C ATOM 1207 CD GLN A 80 11.026 -4.309 1.278 1.00 0.57 C ATOM 1208 OE1 GLN A 80 9.743 -4.441 1.229 1.00 0.87 O flip ATOM 1209 NE2 GLN A 80 11.761 -5.212 1.643 1.00 0.56 N flip ATOM 0 H GLN A 80 12.843 -1.452 -0.913 1.00 0.39 H new ATOM 0 HA GLN A 80 14.382 -1.148 1.547 1.00 0.49 H new ATOM 0 HB2 GLN A 80 13.171 -3.380 2.215 1.00 0.67 H new ATOM 0 HB3 GLN A 80 12.441 -1.805 2.454 1.00 0.67 H new ATOM 0 HG2 GLN A 80 10.764 -2.216 1.031 1.00 0.52 H new ATOM 0 HG3 GLN A 80 11.814 -2.959 -0.159 1.00 0.52 H new ATOM 0 HE21 GLN A 80 12.771 -5.069 1.668 1.00 0.56 H new ATOM 0 HE22 GLN A 80 11.366 -6.110 1.923 1.00 0.56 H new