USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 76 ASN : amide:sc= -0.332 K(o=-0.48,f=-7.3!) USER MOD Set 1.2: A 78 LYS NZ :NH3+ 145:sc= -0.148 (180deg=-1.28) USER MOD Set 2.1: A 50 GLN :FLIP amide:sc= -1.65! F(o=-4.5,f=-0.11!) USER MOD Set 2.2: A 54 SER OG : rot 89:sc= 1.54 USER MOD Set 3.1: A 49 MET CE :methyl -160:sc= -0.935 (180deg=-1.64) USER MOD Set 3.2: A 64 CYS SG : rot 160:sc= -0.153 USER MOD Set 4.1: A 34 ASN : amide:sc= -2.22 K(o=-2.2,f=-4.4!) USER MOD Set 4.2: A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -142:sc= 0 (180deg=-0.479) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 177:sc= 0.602 (180deg=0.559) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.841 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.48 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0206 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc=-0.00227 X(o=-0.0023,f=0) USER MOD Single : A 51 THR OG1 : rot 67:sc= 0.137 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 SER OG : rot 140:sc= 0 USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot -19:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -4.038 1.680 -12.823 1.00 0.00 N ATOM 2 CA ASP A 25 -2.892 2.489 -13.316 1.00 0.00 C ATOM 3 C ASP A 25 -1.997 2.937 -12.165 1.00 0.00 C ATOM 4 O ASP A 25 -0.789 2.698 -12.175 1.00 0.00 O ATOM 5 CB ASP A 25 -3.440 3.706 -14.064 1.00 0.00 C ATOM 6 CG ASP A 25 -2.655 4.009 -15.325 1.00 0.00 C ATOM 7 OD1 ASP A 25 -1.489 3.573 -15.418 1.00 0.00 O ATOM 8 OD2 ASP A 25 -3.208 4.684 -16.219 1.00 0.00 O ATOM 0 HA ASP A 25 -2.285 1.879 -13.985 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.484 3.531 -14.322 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.416 4.575 -13.406 1.00 0.00 H new ATOM 15 N VAL A 26 -2.597 3.591 -11.175 1.00 0.00 N ATOM 16 CA VAL A 26 -1.853 4.075 -10.017 1.00 0.00 C ATOM 17 C VAL A 26 -1.135 2.933 -9.306 1.00 0.00 C ATOM 18 O VAL A 26 -1.771 2.037 -8.750 1.00 0.00 O ATOM 19 CB VAL A 26 -2.778 4.787 -9.013 1.00 0.00 C ATOM 20 CG1 VAL A 26 -1.963 5.470 -7.926 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.672 5.789 -9.728 1.00 0.00 C ATOM 0 H VAL A 26 -3.596 3.798 -11.151 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.117 4.786 -10.391 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.415 4.039 -8.541 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.634 5.968 -7.226 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.371 4.726 -7.394 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.299 6.207 -8.378 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.319 6.282 -9.002 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.055 6.534 -10.230 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.284 5.269 -10.465 1.00 0.00 H new ATOM 31 N MET A 27 0.193 2.974 -9.325 1.00 0.00 N ATOM 32 CA MET A 27 1.000 1.944 -8.680 1.00 0.00 C ATOM 33 C MET A 27 1.269 2.305 -7.223 1.00 0.00 C ATOM 34 O MET A 27 1.602 3.447 -6.907 1.00 0.00 O ATOM 35 CB MET A 27 2.320 1.755 -9.429 1.00 0.00 C ATOM 36 CG MET A 27 2.169 1.777 -10.942 1.00 0.00 C ATOM 37 SD MET A 27 3.599 1.082 -11.793 1.00 0.00 S ATOM 38 CE MET A 27 3.146 -0.649 -11.856 1.00 0.00 C ATOM 0 H MET A 27 0.734 3.710 -9.780 1.00 0.00 H new ATOM 0 HA MET A 27 0.444 1.007 -8.707 1.00 0.00 H new ATOM 0 HB2 MET A 27 3.014 2.541 -9.130 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.765 0.806 -9.130 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.277 1.217 -11.222 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.018 2.804 -11.273 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.032 -1.263 -11.696 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.412 -0.861 -11.079 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.718 -0.878 -12.832 1.00 0.00 H new ATOM 48 N TRP A 28 1.115 1.327 -6.337 1.00 0.00 N ATOM 49 CA TRP A 28 1.333 1.548 -4.911 1.00 0.00 C ATOM 50 C TRP A 28 2.386 0.595 -4.352 1.00 0.00 C ATOM 51 O TRP A 28 3.010 -0.164 -5.091 1.00 0.00 O ATOM 52 CB TRP A 28 0.018 1.378 -4.148 1.00 0.00 C ATOM 53 CG TRP A 28 -1.004 2.420 -4.486 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.672 2.561 -5.668 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.473 3.470 -3.631 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.528 3.634 -5.601 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.425 4.207 -4.361 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.182 3.855 -2.320 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.086 5.308 -3.821 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.839 4.947 -1.786 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.781 5.663 -2.535 1.00 0.00 C ATOM 0 H TRP A 28 0.841 0.375 -6.580 1.00 0.00 H new ATOM 0 HA TRP A 28 1.699 2.566 -4.782 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.394 0.392 -4.364 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.220 1.412 -3.078 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.546 1.923 -6.530 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.140 3.952 -6.352 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.457 3.309 -1.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.813 5.862 -4.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.622 5.254 -0.773 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.277 6.512 -2.089 1.00 0.00 H new ATOM 72 N GLU A 29 2.572 0.647 -3.037 1.00 0.00 N ATOM 73 CA GLU A 29 3.539 -0.203 -2.353 1.00 0.00 C ATOM 74 C GLU A 29 3.137 -0.370 -0.888 1.00 0.00 C ATOM 75 O GLU A 29 2.613 0.561 -0.280 1.00 0.00 O ATOM 76 CB GLU A 29 4.942 0.401 -2.446 1.00 0.00 C ATOM 77 CG GLU A 29 5.910 -0.433 -3.267 1.00 0.00 C ATOM 78 CD GLU A 29 7.107 0.364 -3.749 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.384 1.432 -3.162 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.767 -0.079 -4.712 1.00 0.00 O ATOM 0 H GLU A 29 2.060 1.276 -2.419 1.00 0.00 H new ATOM 0 HA GLU A 29 3.550 -1.180 -2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.871 1.397 -2.884 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.343 0.523 -1.440 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.257 -1.275 -2.667 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.386 -0.849 -4.127 1.00 0.00 H new ATOM 87 N TYR A 30 3.375 -1.550 -0.325 1.00 0.00 N ATOM 88 CA TYR A 30 3.019 -1.810 1.066 1.00 0.00 C ATOM 89 C TYR A 30 4.198 -2.377 1.854 1.00 0.00 C ATOM 90 O TYR A 30 4.902 -3.271 1.383 1.00 0.00 O ATOM 91 CB TYR A 30 1.836 -2.777 1.137 1.00 0.00 C ATOM 92 CG TYR A 30 2.162 -4.171 0.651 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.694 -5.122 1.513 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.936 -4.537 -0.670 1.00 0.00 C ATOM 95 CE1 TYR A 30 2.993 -6.397 1.071 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.232 -5.810 -1.118 1.00 0.00 C ATOM 97 CZ TYR A 30 2.760 -6.736 -0.244 1.00 0.00 C ATOM 98 OH TYR A 30 3.056 -8.005 -0.688 1.00 0.00 O ATOM 0 H TYR A 30 3.810 -2.337 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 30 2.739 -0.858 1.517 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.485 -2.834 2.168 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.015 -2.377 0.542 1.00 0.00 H new ATOM 0 HD1 TYR A 30 2.877 -4.861 2.545 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.522 -3.815 -1.358 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.407 -7.124 1.753 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.051 -6.078 -2.148 1.00 0.00 H new ATOM 0 HH TYR A 30 2.831 -8.080 -1.639 1.00 0.00 H new ATOM 108 N LYS A 31 4.392 -1.860 3.064 1.00 0.00 N ATOM 109 CA LYS A 31 5.466 -2.315 3.936 1.00 0.00 C ATOM 110 C LYS A 31 4.885 -2.906 5.217 1.00 0.00 C ATOM 111 O LYS A 31 4.229 -2.207 5.990 1.00 0.00 O ATOM 112 CB LYS A 31 6.415 -1.159 4.267 1.00 0.00 C ATOM 113 CG LYS A 31 7.511 -1.522 5.256 1.00 0.00 C ATOM 114 CD LYS A 31 8.293 -0.293 5.697 1.00 0.00 C ATOM 115 CE LYS A 31 7.382 0.779 6.275 1.00 0.00 C ATOM 116 NZ LYS A 31 7.194 1.916 5.332 1.00 0.00 N ATOM 0 H LYS A 31 3.814 -1.121 3.463 1.00 0.00 H new ATOM 0 HA LYS A 31 6.033 -3.088 3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.875 -0.805 3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.834 -0.330 4.672 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.070 -2.006 6.127 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.190 -2.243 4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.033 -0.582 6.443 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.840 0.114 4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.413 0.341 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.804 1.149 7.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.527 2.601 5.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.108 2.382 5.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.815 1.561 4.431 1.00 0.00 H new ATOM 130 N TRP A 32 5.121 -4.196 5.433 1.00 0.00 N ATOM 131 CA TRP A 32 4.611 -4.879 6.617 1.00 0.00 C ATOM 132 C TRP A 32 5.081 -4.186 7.888 1.00 0.00 C ATOM 133 O TRP A 32 4.279 -3.836 8.754 1.00 0.00 O ATOM 134 CB TRP A 32 5.068 -6.338 6.626 1.00 0.00 C ATOM 135 CG TRP A 32 4.607 -7.118 5.433 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.366 -7.510 4.369 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.283 -7.602 5.183 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.595 -8.208 3.471 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.313 -8.280 3.948 1.00 0.00 C ATOM 140 CE3 TRP A 32 2.074 -7.531 5.882 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.182 -8.880 3.401 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.952 -8.128 5.337 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.014 -8.795 4.106 1.00 0.00 C ATOM 0 H TRP A 32 5.662 -4.789 4.804 1.00 0.00 H new ATOM 0 HA TRP A 32 3.522 -4.844 6.584 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.157 -6.369 6.671 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.698 -6.821 7.530 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.419 -7.302 4.250 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.924 -8.608 2.592 1.00 0.00 H new ATOM 0 HE3 TRP A 32 2.017 -7.019 6.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.226 -9.395 2.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.013 -8.079 5.868 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.121 -9.251 3.706 1.00 0.00 H new ATOM 154 N GLU A 33 6.390 -3.994 7.992 1.00 0.00 N ATOM 155 CA GLU A 33 6.977 -3.344 9.158 1.00 0.00 C ATOM 156 C GLU A 33 6.897 -1.826 9.034 1.00 0.00 C ATOM 157 O GLU A 33 6.293 -1.300 8.100 1.00 0.00 O ATOM 158 CB GLU A 33 8.434 -3.781 9.331 1.00 0.00 C ATOM 159 CG GLU A 33 8.775 -4.212 10.748 1.00 0.00 C ATOM 160 CD GLU A 33 9.838 -5.293 10.788 1.00 0.00 C ATOM 161 OE1 GLU A 33 9.598 -6.382 10.225 1.00 0.00 O ATOM 162 OE2 GLU A 33 10.910 -5.050 11.381 1.00 0.00 O ATOM 0 H GLU A 33 7.066 -4.279 7.283 1.00 0.00 H new ATOM 0 HA GLU A 33 6.408 -3.646 10.037 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.641 -4.606 8.649 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.088 -2.958 9.043 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.120 -3.347 11.314 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.873 -4.576 11.240 1.00 0.00 H new ATOM 169 N ASN A 34 7.513 -1.129 9.983 1.00 0.00 N ATOM 170 CA ASN A 34 7.517 0.329 9.981 1.00 0.00 C ATOM 171 C ASN A 34 8.916 0.865 10.260 1.00 0.00 C ATOM 172 O ASN A 34 9.084 1.858 10.968 1.00 0.00 O ATOM 173 CB ASN A 34 6.534 0.865 11.024 1.00 0.00 C ATOM 174 CG ASN A 34 6.273 2.350 10.865 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.354 2.890 9.762 1.00 0.00 O ATOM 176 ND2 ASN A 34 5.957 3.017 11.968 1.00 0.00 N ATOM 0 H ASN A 34 8.016 -1.551 10.764 1.00 0.00 H new ATOM 0 HA ASN A 34 7.206 0.669 8.993 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.592 0.323 10.943 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.928 0.673 12.022 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.770 4.019 11.922 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.901 2.528 12.861 1.00 0.00 H new ATOM 183 N THR A 35 9.918 0.195 9.700 1.00 0.00 N ATOM 184 CA THR A 35 11.307 0.596 9.889 1.00 0.00 C ATOM 185 C THR A 35 11.874 1.214 8.616 1.00 0.00 C ATOM 186 O THR A 35 11.329 1.029 7.528 1.00 0.00 O ATOM 187 CB THR A 35 12.159 -0.607 10.297 1.00 0.00 C ATOM 188 OG1 THR A 35 12.615 -1.315 9.157 1.00 0.00 O ATOM 189 CG2 THR A 35 11.426 -1.592 11.179 1.00 0.00 C ATOM 0 H THR A 35 9.794 -0.629 9.111 1.00 0.00 H new ATOM 0 HA THR A 35 11.334 1.342 10.683 1.00 0.00 H new ATOM 0 HB THR A 35 12.991 -0.186 10.861 1.00 0.00 H new ATOM 0 HG1 THR A 35 13.159 -2.079 9.442 1.00 0.00 H new ATOM 0 HG21 THR A 35 12.090 -2.420 11.430 1.00 0.00 H new ATOM 0 HG22 THR A 35 11.106 -1.093 12.094 1.00 0.00 H new ATOM 0 HG23 THR A 35 10.553 -1.975 10.650 1.00 0.00 H new ATOM 197 N GLY A 36 12.979 1.935 8.758 1.00 0.00 N ATOM 198 CA GLY A 36 13.611 2.551 7.610 1.00 0.00 C ATOM 199 C GLY A 36 14.340 1.538 6.745 1.00 0.00 C ATOM 200 O GLY A 36 14.787 1.859 5.644 1.00 0.00 O ATOM 0 H GLY A 36 13.448 2.104 9.648 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.856 3.061 7.012 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.315 3.311 7.949 1.00 0.00 H new ATOM 204 N ASP A 37 14.460 0.310 7.248 1.00 0.00 N ATOM 205 CA ASP A 37 15.137 -0.754 6.519 1.00 0.00 C ATOM 206 C ASP A 37 14.133 -1.749 5.942 1.00 0.00 C ATOM 207 O ASP A 37 14.417 -2.423 4.952 1.00 0.00 O ATOM 208 CB ASP A 37 16.122 -1.480 7.436 1.00 0.00 C ATOM 209 CG ASP A 37 17.327 -0.627 7.780 1.00 0.00 C ATOM 210 OD1 ASP A 37 18.196 -0.445 6.901 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.403 -0.141 8.928 1.00 0.00 O ATOM 0 H ASP A 37 14.096 0.030 8.159 1.00 0.00 H new ATOM 0 HA ASP A 37 15.684 -0.301 5.692 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.612 -1.771 8.354 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.456 -2.398 6.952 1.00 0.00 H new ATOM 216 N ALA A 38 12.956 -1.839 6.567 1.00 0.00 N ATOM 217 CA ALA A 38 11.910 -2.756 6.112 1.00 0.00 C ATOM 218 C ALA A 38 11.761 -2.722 4.593 1.00 0.00 C ATOM 219 O ALA A 38 11.697 -1.651 3.989 1.00 0.00 O ATOM 220 CB ALA A 38 10.581 -2.411 6.772 1.00 0.00 C ATOM 0 H ALA A 38 12.705 -1.289 7.388 1.00 0.00 H new ATOM 0 HA ALA A 38 12.204 -3.765 6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.812 -3.101 6.424 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.680 -2.493 7.854 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.299 -1.391 6.510 1.00 0.00 H new ATOM 226 N GLU A 39 11.701 -3.901 3.979 1.00 0.00 N ATOM 227 CA GLU A 39 11.553 -4.000 2.535 1.00 0.00 C ATOM 228 C GLU A 39 10.318 -3.240 2.073 1.00 0.00 C ATOM 229 O GLU A 39 9.632 -2.606 2.875 1.00 0.00 O ATOM 230 CB GLU A 39 11.457 -5.467 2.108 1.00 0.00 C ATOM 231 CG GLU A 39 12.232 -5.783 0.840 1.00 0.00 C ATOM 232 CD GLU A 39 12.855 -7.166 0.867 1.00 0.00 C ATOM 233 OE1 GLU A 39 13.164 -7.657 1.972 1.00 0.00 O ATOM 234 OE2 GLU A 39 13.033 -7.758 -0.219 1.00 0.00 O ATOM 0 H GLU A 39 11.753 -4.799 4.461 1.00 0.00 H new ATOM 0 HA GLU A 39 12.432 -3.555 2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.827 -6.097 2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.409 -5.725 1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.564 -5.706 -0.018 1.00 0.00 H new ATOM 0 HG3 GLU A 39 13.016 -5.038 0.702 1.00 0.00 H new ATOM 241 N LEU A 40 10.040 -3.302 0.781 1.00 0.00 N ATOM 242 CA LEU A 40 8.884 -2.611 0.224 1.00 0.00 C ATOM 243 C LEU A 40 8.353 -3.318 -1.017 1.00 0.00 C ATOM 244 O LEU A 40 9.064 -3.480 -2.009 1.00 0.00 O ATOM 245 CB LEU A 40 9.240 -1.160 -0.106 1.00 0.00 C ATOM 246 CG LEU A 40 8.643 -0.123 0.847 1.00 0.00 C ATOM 247 CD1 LEU A 40 9.678 0.321 1.869 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.109 1.071 0.072 1.00 0.00 C ATOM 0 H LEU A 40 10.594 -3.820 0.100 1.00 0.00 H new ATOM 0 HA LEU A 40 8.096 -2.623 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.325 -1.056 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.903 -0.939 -1.119 1.00 0.00 H new ATOM 0 HG LEU A 40 7.811 -0.585 1.379 1.00 0.00 H new ATOM 0 HD11 LEU A 40 9.235 1.059 2.538 1.00 0.00 H new ATOM 0 HD12 LEU A 40 10.011 -0.541 2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.531 0.764 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.688 1.798 0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.921 1.533 -0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.334 0.739 -0.619 1.00 0.00 H new ATOM 260 N TYR A 41 7.093 -3.725 -0.948 1.00 0.00 N ATOM 261 CA TYR A 41 6.439 -4.405 -2.058 1.00 0.00 C ATOM 262 C TYR A 41 5.121 -3.717 -2.383 1.00 0.00 C ATOM 263 O TYR A 41 4.813 -2.672 -1.822 1.00 0.00 O ATOM 264 CB TYR A 41 6.182 -5.872 -1.711 1.00 0.00 C ATOM 265 CG TYR A 41 7.309 -6.523 -0.940 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.502 -6.862 -1.565 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.176 -6.802 0.415 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.531 -7.459 -0.862 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.200 -7.398 1.125 1.00 0.00 C ATOM 270 CZ TYR A 41 9.375 -7.725 0.481 1.00 0.00 C ATOM 271 OH TYR A 41 10.397 -8.320 1.185 1.00 0.00 O ATOM 0 H TYR A 41 6.499 -3.595 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 41 7.095 -4.360 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.265 -5.942 -1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.015 -6.430 -2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 41 8.628 -6.656 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.256 -6.548 0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.453 -7.716 -1.363 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.081 -7.607 2.178 1.00 0.00 H new ATOM 0 HH TYR A 41 10.126 -8.437 2.119 1.00 0.00 H new ATOM 281 N GLY A 42 4.342 -4.309 -3.280 1.00 0.00 N ATOM 282 CA GLY A 42 3.065 -3.730 -3.634 1.00 0.00 C ATOM 283 C GLY A 42 3.060 -2.907 -4.917 1.00 0.00 C ATOM 284 O GLY A 42 2.020 -2.346 -5.261 1.00 0.00 O ATOM 0 H GLY A 42 4.572 -5.176 -3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.335 -4.533 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.731 -3.096 -2.813 1.00 0.00 H new ATOM 288 N PRO A 43 4.185 -2.796 -5.661 1.00 0.00 N ATOM 289 CA PRO A 43 4.221 -2.010 -6.897 1.00 0.00 C ATOM 290 C PRO A 43 2.982 -2.216 -7.769 1.00 0.00 C ATOM 291 O PRO A 43 2.614 -1.346 -8.558 1.00 0.00 O ATOM 292 CB PRO A 43 5.464 -2.529 -7.609 1.00 0.00 C ATOM 293 CG PRO A 43 6.375 -2.968 -6.516 1.00 0.00 C ATOM 294 CD PRO A 43 5.497 -3.409 -5.370 1.00 0.00 C ATOM 0 HA PRO A 43 4.241 -0.940 -6.692 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.221 -3.355 -8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.924 -1.751 -8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.015 -3.785 -6.850 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.032 -2.154 -6.209 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.426 -4.495 -5.318 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.892 -3.069 -4.412 1.00 0.00 H new ATOM 302 N PHE A 44 2.347 -3.377 -7.617 1.00 0.00 N ATOM 303 CA PHE A 44 1.145 -3.719 -8.382 1.00 0.00 C ATOM 304 C PHE A 44 0.178 -2.537 -8.458 1.00 0.00 C ATOM 305 O PHE A 44 0.310 -1.561 -7.719 1.00 0.00 O ATOM 306 CB PHE A 44 0.433 -4.929 -7.762 1.00 0.00 C ATOM 307 CG PHE A 44 1.353 -5.885 -7.056 1.00 0.00 C ATOM 308 CD1 PHE A 44 2.017 -6.878 -7.756 1.00 0.00 C ATOM 309 CD2 PHE A 44 1.561 -5.781 -5.691 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.869 -7.751 -7.106 1.00 0.00 C ATOM 311 CE2 PHE A 44 2.410 -6.650 -5.035 1.00 0.00 C ATOM 312 CZ PHE A 44 3.065 -7.636 -5.743 1.00 0.00 C ATOM 0 H PHE A 44 2.647 -4.103 -6.966 1.00 0.00 H new ATOM 0 HA PHE A 44 1.464 -3.971 -9.394 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.317 -4.573 -7.055 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.099 -5.466 -8.547 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.868 -6.971 -8.822 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.052 -5.010 -5.132 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.381 -8.522 -7.663 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.561 -6.558 -3.970 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.730 -8.317 -5.233 1.00 0.00 H new ATOM 322 N THR A 45 -0.790 -2.637 -9.363 1.00 0.00 N ATOM 323 CA THR A 45 -1.782 -1.584 -9.548 1.00 0.00 C ATOM 324 C THR A 45 -2.603 -1.376 -8.282 1.00 0.00 C ATOM 325 O THR A 45 -2.870 -2.324 -7.543 1.00 0.00 O ATOM 326 CB THR A 45 -2.708 -1.931 -10.715 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.485 -3.076 -10.415 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.967 -2.204 -12.006 1.00 0.00 C ATOM 0 H THR A 45 -0.909 -3.439 -9.982 1.00 0.00 H new ATOM 0 HA THR A 45 -1.253 -0.658 -9.770 1.00 0.00 H new ATOM 0 HB THR A 45 -3.338 -1.052 -10.855 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.072 -3.281 -11.173 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.683 -2.444 -12.793 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.396 -1.320 -12.292 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.288 -3.045 -11.865 1.00 0.00 H new ATOM 336 N SER A 46 -3.012 -0.131 -8.041 1.00 0.00 N ATOM 337 CA SER A 46 -3.818 0.193 -6.867 1.00 0.00 C ATOM 338 C SER A 46 -4.971 -0.794 -6.731 1.00 0.00 C ATOM 339 O SER A 46 -5.417 -1.104 -5.626 1.00 0.00 O ATOM 340 CB SER A 46 -4.358 1.622 -6.968 1.00 0.00 C ATOM 341 OG SER A 46 -5.489 1.680 -7.821 1.00 0.00 O ATOM 0 H SER A 46 -2.799 0.666 -8.641 1.00 0.00 H new ATOM 0 HA SER A 46 -3.186 0.121 -5.982 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.628 1.983 -5.976 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.578 2.283 -7.347 1.00 0.00 H new ATOM 0 HG SER A 46 -5.816 2.602 -7.868 1.00 0.00 H new ATOM 347 N ALA A 47 -5.434 -1.293 -7.872 1.00 0.00 N ATOM 348 CA ALA A 47 -6.518 -2.259 -7.906 1.00 0.00 C ATOM 349 C ALA A 47 -6.095 -3.559 -7.235 1.00 0.00 C ATOM 350 O ALA A 47 -6.806 -4.091 -6.382 1.00 0.00 O ATOM 351 CB ALA A 47 -6.934 -2.516 -9.346 1.00 0.00 C ATOM 0 H ALA A 47 -5.070 -1.040 -8.791 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.369 -1.854 -7.359 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.747 -3.241 -9.366 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.268 -1.583 -9.800 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.085 -2.908 -9.906 1.00 0.00 H new ATOM 357 N GLN A 48 -4.924 -4.060 -7.619 1.00 0.00 N ATOM 358 CA GLN A 48 -4.400 -5.292 -7.046 1.00 0.00 C ATOM 359 C GLN A 48 -4.192 -5.133 -5.544 1.00 0.00 C ATOM 360 O GLN A 48 -4.248 -6.105 -4.787 1.00 0.00 O ATOM 361 CB GLN A 48 -3.082 -5.672 -7.726 1.00 0.00 C ATOM 362 CG GLN A 48 -2.723 -7.142 -7.579 1.00 0.00 C ATOM 363 CD GLN A 48 -3.397 -8.014 -8.621 1.00 0.00 C ATOM 364 OE1 GLN A 48 -2.853 -8.241 -9.702 1.00 0.00 O ATOM 365 NE2 GLN A 48 -4.587 -8.506 -8.300 1.00 0.00 N ATOM 0 H GLN A 48 -4.323 -3.632 -8.323 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.124 -6.089 -7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.146 -5.426 -8.786 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.279 -5.067 -7.306 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.642 -7.258 -7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.009 -7.484 -6.584 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.000 -8.291 -7.392 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.089 -9.099 -8.961 1.00 0.00 H new ATOM 374 N MET A 49 -3.976 -3.893 -5.119 1.00 0.00 N ATOM 375 CA MET A 49 -3.780 -3.589 -3.709 1.00 0.00 C ATOM 376 C MET A 49 -5.112 -3.642 -2.977 1.00 0.00 C ATOM 377 O MET A 49 -5.217 -4.205 -1.886 1.00 0.00 O ATOM 378 CB MET A 49 -3.146 -2.206 -3.543 1.00 0.00 C ATOM 379 CG MET A 49 -1.635 -2.207 -3.705 1.00 0.00 C ATOM 380 SD MET A 49 -0.809 -3.264 -2.500 1.00 0.00 S ATOM 381 CE MET A 49 -1.699 -2.835 -1.006 1.00 0.00 C ATOM 0 H MET A 49 -3.932 -3.081 -5.734 1.00 0.00 H new ATOM 0 HA MET A 49 -3.108 -4.333 -3.282 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.581 -1.526 -4.275 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.397 -1.816 -2.557 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.381 -2.542 -4.711 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.262 -1.188 -3.605 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.105 -3.113 -0.136 1.00 0.00 H new ATOM 0 HE2 MET A 49 -1.886 -1.761 -0.990 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.649 -3.369 -0.982 1.00 0.00 H new ATOM 391 N GLN A 50 -6.135 -3.065 -3.599 1.00 0.00 N ATOM 392 CA GLN A 50 -7.472 -3.054 -3.028 1.00 0.00 C ATOM 393 C GLN A 50 -7.961 -4.484 -2.810 1.00 0.00 C ATOM 394 O GLN A 50 -8.758 -4.749 -1.910 1.00 0.00 O ATOM 395 CB GLN A 50 -8.429 -2.291 -3.953 1.00 0.00 C ATOM 396 CG GLN A 50 -9.898 -2.437 -3.589 1.00 0.00 C ATOM 397 CD GLN A 50 -10.258 -1.724 -2.299 1.00 0.00 C ATOM 398 OE1 GLN A 50 -9.765 -2.238 -1.178 1.00 0.00 O flip ATOM 399 NE2 GLN A 50 -10.973 -0.722 -2.310 1.00 0.00 N flip ATOM 0 H GLN A 50 -6.060 -2.598 -4.503 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.444 -2.548 -2.063 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.166 -1.233 -3.937 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.283 -2.640 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.510 -2.042 -4.400 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.140 -3.495 -3.494 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.331 -0.360 -3.194 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.208 -0.253 -1.435 1.00 0.00 H new ATOM 408 N THR A 51 -7.468 -5.403 -3.636 1.00 0.00 N ATOM 409 CA THR A 51 -7.843 -6.806 -3.532 1.00 0.00 C ATOM 410 C THR A 51 -7.222 -7.435 -2.290 1.00 0.00 C ATOM 411 O THR A 51 -7.929 -7.950 -1.424 1.00 0.00 O ATOM 412 CB THR A 51 -7.402 -7.571 -4.781 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.989 -7.012 -5.943 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.767 -9.040 -4.744 1.00 0.00 C ATOM 0 H THR A 51 -6.807 -5.198 -4.385 1.00 0.00 H new ATOM 0 HA THR A 51 -8.928 -6.864 -3.449 1.00 0.00 H new ATOM 0 HB THR A 51 -6.316 -7.484 -4.805 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.633 -6.110 -6.088 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.425 -9.523 -5.660 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.290 -9.512 -3.885 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.849 -9.144 -4.661 1.00 0.00 H new ATOM 422 N TRP A 52 -5.894 -7.385 -2.204 1.00 0.00 N ATOM 423 CA TRP A 52 -5.183 -7.947 -1.062 1.00 0.00 C ATOM 424 C TRP A 52 -5.676 -7.323 0.239 1.00 0.00 C ATOM 425 O TRP A 52 -5.889 -8.019 1.233 1.00 0.00 O ATOM 426 CB TRP A 52 -3.680 -7.719 -1.213 1.00 0.00 C ATOM 427 CG TRP A 52 -3.029 -8.667 -2.171 1.00 0.00 C ATOM 428 CD1 TRP A 52 -3.051 -10.032 -2.122 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.258 -8.320 -3.325 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.341 -10.553 -3.176 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.843 -9.521 -3.929 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.878 -7.108 -3.904 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -1.069 -9.544 -5.086 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -1.110 -7.130 -5.051 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.712 -8.341 -5.633 1.00 0.00 C ATOM 0 H TRP A 52 -5.292 -6.962 -2.910 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.379 -9.019 -1.029 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.507 -6.697 -1.550 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.205 -7.817 -0.237 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.553 -10.616 -1.365 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.206 -11.546 -3.367 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.179 -6.170 -3.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.762 -10.477 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.811 -6.198 -5.507 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -0.112 -8.325 -6.531 1.00 0.00 H new ATOM 446 N VAL A 53 -5.857 -6.008 0.223 1.00 0.00 N ATOM 447 CA VAL A 53 -6.329 -5.283 1.395 1.00 0.00 C ATOM 448 C VAL A 53 -7.749 -5.708 1.758 1.00 0.00 C ATOM 449 O VAL A 53 -8.048 -5.987 2.919 1.00 0.00 O ATOM 450 CB VAL A 53 -6.289 -3.759 1.158 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.870 -3.005 2.344 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.865 -3.303 0.880 1.00 0.00 C ATOM 0 H VAL A 53 -5.683 -5.420 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.662 -5.526 2.222 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.903 -3.536 0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.829 -1.933 2.149 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -7.906 -3.307 2.495 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.292 -3.234 3.239 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.854 -2.226 0.715 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.232 -3.546 1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.487 -3.810 -0.008 1.00 0.00 H new ATOM 462 N SER A 54 -8.617 -5.758 0.755 1.00 0.00 N ATOM 463 CA SER A 54 -10.006 -6.153 0.963 1.00 0.00 C ATOM 464 C SER A 54 -10.122 -7.661 1.163 1.00 0.00 C ATOM 465 O SER A 54 -11.023 -8.137 1.852 1.00 0.00 O ATOM 466 CB SER A 54 -10.865 -5.719 -0.227 1.00 0.00 C ATOM 467 OG SER A 54 -11.003 -4.310 -0.271 1.00 0.00 O ATOM 0 H SER A 54 -8.384 -5.530 -0.211 1.00 0.00 H new ATOM 0 HA SER A 54 -10.366 -5.657 1.865 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.413 -6.072 -1.154 1.00 0.00 H new ATOM 0 HB3 SER A 54 -11.849 -6.182 -0.156 1.00 0.00 H new ATOM 0 HG SER A 54 -10.266 -3.925 -0.790 1.00 0.00 H new ATOM 473 N GLU A 55 -9.205 -8.406 0.553 1.00 0.00 N ATOM 474 CA GLU A 55 -9.207 -9.861 0.662 1.00 0.00 C ATOM 475 C GLU A 55 -8.945 -10.301 2.100 1.00 0.00 C ATOM 476 O GLU A 55 -9.485 -11.308 2.558 1.00 0.00 O ATOM 477 CB GLU A 55 -8.155 -10.465 -0.270 1.00 0.00 C ATOM 478 CG GLU A 55 -8.139 -11.984 -0.267 1.00 0.00 C ATOM 479 CD GLU A 55 -6.925 -12.555 0.443 1.00 0.00 C ATOM 480 OE1 GLU A 55 -5.793 -12.174 0.080 1.00 0.00 O ATOM 481 OE2 GLU A 55 -7.108 -13.383 1.358 1.00 0.00 O ATOM 0 H GLU A 55 -8.452 -8.027 -0.021 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.193 -10.221 0.366 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.337 -10.114 -1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.171 -10.099 0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.044 -12.352 0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.157 -12.346 -1.295 1.00 0.00 H new ATOM 488 N GLY A 56 -8.114 -9.541 2.804 1.00 0.00 N ATOM 489 CA GLY A 56 -7.797 -9.871 4.183 1.00 0.00 C ATOM 490 C GLY A 56 -6.335 -10.226 4.385 1.00 0.00 C ATOM 491 O GLY A 56 -5.927 -10.584 5.490 1.00 0.00 O ATOM 0 H GLY A 56 -7.654 -8.704 2.446 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.052 -9.025 4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.417 -10.709 4.502 1.00 0.00 H new ATOM 495 N TYR A 57 -5.543 -10.130 3.320 1.00 0.00 N ATOM 496 CA TYR A 57 -4.121 -10.446 3.395 1.00 0.00 C ATOM 497 C TYR A 57 -3.437 -9.632 4.490 1.00 0.00 C ATOM 498 O TYR A 57 -2.466 -10.083 5.099 1.00 0.00 O ATOM 499 CB TYR A 57 -3.447 -10.182 2.046 1.00 0.00 C ATOM 500 CG TYR A 57 -2.613 -11.341 1.548 1.00 0.00 C ATOM 501 CD1 TYR A 57 -3.119 -12.635 1.542 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.318 -11.141 1.084 1.00 0.00 C ATOM 503 CE1 TYR A 57 -2.359 -13.696 1.089 1.00 0.00 C ATOM 504 CE2 TYR A 57 -0.553 -12.197 0.629 1.00 0.00 C ATOM 505 CZ TYR A 57 -1.077 -13.473 0.632 1.00 0.00 C ATOM 506 OH TYR A 57 -0.318 -14.526 0.180 1.00 0.00 O ATOM 0 H TYR A 57 -5.862 -9.836 2.397 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.022 -11.503 3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.213 -9.952 1.306 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.813 -9.300 2.133 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -4.123 -12.814 1.897 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.903 -10.144 1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -2.767 -14.696 1.093 1.00 0.00 H new ATOM 0 HE2 TYR A 57 0.452 -12.024 0.272 1.00 0.00 H new ATOM 0 HH TYR A 57 0.559 -14.197 -0.107 1.00 0.00 H new ATOM 516 N PHE A 58 -3.954 -8.433 4.740 1.00 0.00 N ATOM 517 CA PHE A 58 -3.397 -7.558 5.768 1.00 0.00 C ATOM 518 C PHE A 58 -4.392 -7.368 6.910 1.00 0.00 C ATOM 519 O PHE A 58 -5.106 -6.366 6.962 1.00 0.00 O ATOM 520 CB PHE A 58 -3.022 -6.196 5.173 1.00 0.00 C ATOM 521 CG PHE A 58 -2.522 -6.261 3.756 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.731 -7.317 3.330 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.843 -5.263 2.851 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.271 -7.376 2.028 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.387 -5.317 1.547 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.600 -6.375 1.135 1.00 0.00 C ATOM 0 H PHE A 58 -4.757 -8.045 4.246 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.497 -8.030 6.161 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.894 -5.543 5.209 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.255 -5.738 5.797 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.471 -8.103 4.024 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.457 -4.433 3.168 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.655 -8.204 1.709 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.646 -4.533 0.851 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.243 -6.419 0.117 1.00 0.00 H new ATOM 536 N PRO A 59 -4.454 -8.333 7.844 1.00 0.00 N ATOM 537 CA PRO A 59 -5.371 -8.268 8.988 1.00 0.00 C ATOM 538 C PRO A 59 -5.021 -7.138 9.950 1.00 0.00 C ATOM 539 O PRO A 59 -5.895 -6.587 10.620 1.00 0.00 O ATOM 540 CB PRO A 59 -5.190 -9.626 9.672 1.00 0.00 C ATOM 541 CG PRO A 59 -3.840 -10.093 9.247 1.00 0.00 C ATOM 542 CD PRO A 59 -3.639 -9.561 7.856 1.00 0.00 C ATOM 0 HA PRO A 59 -6.395 -8.068 8.674 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.253 -9.534 10.756 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.965 -10.329 9.367 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.068 -9.723 9.922 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.781 -11.181 9.261 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.589 -9.349 7.654 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.972 -10.273 7.101 1.00 0.00 H new ATOM 550 N ASP A 60 -3.738 -6.799 10.015 1.00 0.00 N ATOM 551 CA ASP A 60 -3.274 -5.736 10.896 1.00 0.00 C ATOM 552 C ASP A 60 -2.939 -4.468 10.110 1.00 0.00 C ATOM 553 O ASP A 60 -2.439 -3.494 10.675 1.00 0.00 O ATOM 554 CB ASP A 60 -2.045 -6.206 11.678 1.00 0.00 C ATOM 555 CG ASP A 60 -1.535 -5.156 12.646 1.00 0.00 C ATOM 556 OD1 ASP A 60 -2.355 -4.353 13.139 1.00 0.00 O ATOM 557 OD2 ASP A 60 -0.315 -5.138 12.913 1.00 0.00 O ATOM 0 H ASP A 60 -3.002 -7.245 9.468 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.079 -5.498 11.592 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.294 -7.113 12.229 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.251 -6.466 10.978 1.00 0.00 H new ATOM 562 N GLY A 61 -3.211 -4.483 8.807 1.00 0.00 N ATOM 563 CA GLY A 61 -2.923 -3.327 7.981 1.00 0.00 C ATOM 564 C GLY A 61 -1.465 -3.264 7.574 1.00 0.00 C ATOM 565 O GLY A 61 -0.619 -3.929 8.170 1.00 0.00 O ATOM 0 H GLY A 61 -3.624 -5.273 8.312 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.547 -3.356 7.088 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.186 -2.420 8.524 1.00 0.00 H new ATOM 569 N VAL A 62 -1.169 -2.465 6.554 1.00 0.00 N ATOM 570 CA VAL A 62 0.197 -2.325 6.073 1.00 0.00 C ATOM 571 C VAL A 62 0.521 -0.875 5.740 1.00 0.00 C ATOM 572 O VAL A 62 -0.375 -0.042 5.609 1.00 0.00 O ATOM 573 CB VAL A 62 0.443 -3.189 4.821 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.560 -4.655 5.199 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.667 -2.979 3.801 1.00 0.00 C ATOM 0 H VAL A 62 -1.856 -1.907 6.047 1.00 0.00 H new ATOM 0 HA VAL A 62 0.848 -2.665 6.878 1.00 0.00 H new ATOM 0 HB VAL A 62 1.385 -2.880 4.367 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.733 -5.249 4.302 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.393 -4.787 5.889 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.363 -4.982 5.678 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.477 -3.597 2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.624 -3.259 4.242 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.697 -1.930 3.506 1.00 0.00 H new ATOM 585 N TYR A 63 1.809 -0.585 5.596 1.00 0.00 N ATOM 586 CA TYR A 63 2.257 0.759 5.269 1.00 0.00 C ATOM 587 C TYR A 63 2.179 0.989 3.765 1.00 0.00 C ATOM 588 O TYR A 63 3.127 0.705 3.034 1.00 0.00 O ATOM 589 CB TYR A 63 3.688 0.968 5.765 1.00 0.00 C ATOM 590 CG TYR A 63 3.807 2.028 6.835 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.181 1.873 8.064 1.00 0.00 C ATOM 592 CD2 TYR A 63 4.544 3.184 6.614 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.285 2.841 9.046 1.00 0.00 C ATOM 594 CE2 TYR A 63 4.655 4.156 7.589 1.00 0.00 C ATOM 595 CZ TYR A 63 4.024 3.980 8.803 1.00 0.00 C ATOM 596 OH TYR A 63 4.130 4.946 9.776 1.00 0.00 O ATOM 0 H TYR A 63 2.561 -1.266 5.701 1.00 0.00 H new ATOM 0 HA TYR A 63 1.605 1.479 5.764 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.070 0.025 6.155 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.320 1.243 4.921 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.603 0.981 8.257 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.038 3.325 5.664 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.791 2.706 9.997 1.00 0.00 H new ATOM 0 HE2 TYR A 63 5.233 5.049 7.402 1.00 0.00 H new ATOM 0 HH TYR A 63 4.686 5.683 9.446 1.00 0.00 H new ATOM 606 N CYS A 64 1.039 1.494 3.307 1.00 0.00 N ATOM 607 CA CYS A 64 0.835 1.747 1.888 1.00 0.00 C ATOM 608 C CYS A 64 1.533 3.031 1.451 1.00 0.00 C ATOM 609 O CYS A 64 1.600 4.003 2.203 1.00 0.00 O ATOM 610 CB CYS A 64 -0.660 1.828 1.575 1.00 0.00 C ATOM 611 SG CYS A 64 -1.362 0.288 0.939 1.00 0.00 S ATOM 0 H CYS A 64 0.244 1.736 3.898 1.00 0.00 H new ATOM 0 HA CYS A 64 1.272 0.918 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.196 2.113 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.826 2.620 0.844 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.652 0.299 1.102 1.00 0.00 H new ATOM 617 N ARG A 65 2.048 3.024 0.226 1.00 0.00 N ATOM 618 CA ARG A 65 2.741 4.184 -0.321 1.00 0.00 C ATOM 619 C ARG A 65 2.677 4.177 -1.844 1.00 0.00 C ATOM 620 O ARG A 65 2.827 3.131 -2.475 1.00 0.00 O ATOM 621 CB ARG A 65 4.201 4.196 0.139 1.00 0.00 C ATOM 622 CG ARG A 65 4.435 5.010 1.402 1.00 0.00 C ATOM 623 CD ARG A 65 5.077 6.354 1.090 1.00 0.00 C ATOM 624 NE ARG A 65 4.171 7.235 0.354 1.00 0.00 N ATOM 625 CZ ARG A 65 4.241 7.451 -0.958 1.00 0.00 C ATOM 626 NH1 ARG A 65 5.165 6.845 -1.694 1.00 0.00 N ATOM 627 NH2 ARG A 65 3.380 8.274 -1.538 1.00 0.00 N ATOM 0 H ARG A 65 1.998 2.226 -0.408 1.00 0.00 H new ATOM 0 HA ARG A 65 2.246 5.083 0.046 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.527 3.170 0.312 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.822 4.597 -0.662 1.00 0.00 H new ATOM 0 HG2 ARG A 65 3.486 5.169 1.914 1.00 0.00 H new ATOM 0 HG3 ARG A 65 5.075 4.450 2.084 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.377 6.837 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.984 6.196 0.506 1.00 0.00 H new ATOM 0 HE ARG A 65 3.439 7.714 0.879 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.829 6.207 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 65 5.211 7.017 -2.698 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.665 8.741 -0.980 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.432 8.441 -2.543 1.00 0.00 H new ATOM 641 N LYS A 66 2.453 5.346 -2.431 1.00 0.00 N ATOM 642 CA LYS A 66 2.372 5.469 -3.877 1.00 0.00 C ATOM 643 C LYS A 66 3.762 5.607 -4.482 1.00 0.00 C ATOM 644 O LYS A 66 4.513 6.521 -4.144 1.00 0.00 O ATOM 645 CB LYS A 66 1.513 6.675 -4.251 1.00 0.00 C ATOM 646 CG LYS A 66 0.039 6.345 -4.410 1.00 0.00 C ATOM 647 CD LYS A 66 -0.673 7.373 -5.275 1.00 0.00 C ATOM 648 CE LYS A 66 -1.397 8.408 -4.429 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.601 9.686 -5.166 1.00 0.00 N ATOM 0 H LYS A 66 2.324 6.222 -1.925 1.00 0.00 H new ATOM 0 HA LYS A 66 1.911 4.566 -4.277 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.625 7.442 -3.484 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.884 7.100 -5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.067 5.356 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.434 6.304 -3.429 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.051 7.871 -5.920 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.388 6.870 -5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.363 8.011 -4.118 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -0.824 8.600 -3.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.098 10.364 -4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.678 10.079 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -2.170 9.508 -6.018 1.00 0.00 H new ATOM 663 N LEU A 67 4.097 4.686 -5.375 1.00 0.00 N ATOM 664 CA LEU A 67 5.402 4.688 -6.030 1.00 0.00 C ATOM 665 C LEU A 67 5.692 6.042 -6.671 1.00 0.00 C ATOM 666 O LEU A 67 6.845 6.463 -6.761 1.00 0.00 O ATOM 667 CB LEU A 67 5.472 3.577 -7.083 1.00 0.00 C ATOM 668 CG LEU A 67 4.704 2.297 -6.732 1.00 0.00 C ATOM 669 CD1 LEU A 67 5.003 1.199 -7.733 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.044 1.834 -5.324 1.00 0.00 C ATOM 0 H LEU A 67 3.483 3.925 -5.664 1.00 0.00 H new ATOM 0 HA LEU A 67 6.161 4.502 -5.270 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.086 3.966 -8.025 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.518 3.320 -7.248 1.00 0.00 H new ATOM 0 HG LEU A 67 3.638 2.522 -6.774 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.447 0.301 -7.464 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.706 1.525 -8.730 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.071 0.981 -7.726 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.488 0.925 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.113 1.633 -5.255 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.775 2.612 -4.610 1.00 0.00 H new ATOM 682 N ASP A 68 4.639 6.720 -7.114 1.00 0.00 N ATOM 683 CA ASP A 68 4.778 8.024 -7.746 1.00 0.00 C ATOM 684 C ASP A 68 3.922 9.073 -7.030 1.00 0.00 C ATOM 685 O ASP A 68 2.696 9.046 -7.129 1.00 0.00 O ATOM 686 CB ASP A 68 4.365 7.934 -9.212 1.00 0.00 C ATOM 687 CG ASP A 68 4.956 9.048 -10.053 1.00 0.00 C ATOM 688 OD1 ASP A 68 5.991 9.614 -9.643 1.00 0.00 O ATOM 689 OD2 ASP A 68 4.385 9.355 -11.120 1.00 0.00 O ATOM 0 H ASP A 68 3.678 6.386 -7.046 1.00 0.00 H new ATOM 0 HA ASP A 68 5.822 8.329 -7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 68 4.680 6.972 -9.616 1.00 0.00 H new ATOM 0 HB3 ASP A 68 3.278 7.968 -9.282 1.00 0.00 H new ATOM 694 N PRO A 69 4.550 10.016 -6.296 1.00 0.00 N ATOM 695 CA PRO A 69 6.008 10.092 -6.145 1.00 0.00 C ATOM 696 C PRO A 69 6.549 9.023 -5.200 1.00 0.00 C ATOM 697 O PRO A 69 5.854 8.585 -4.283 1.00 0.00 O ATOM 698 CB PRO A 69 6.223 11.484 -5.552 1.00 0.00 C ATOM 699 CG PRO A 69 4.975 11.763 -4.791 1.00 0.00 C ATOM 700 CD PRO A 69 3.864 11.089 -5.551 1.00 0.00 C ATOM 0 HA PRO A 69 6.528 9.927 -7.089 1.00 0.00 H new ATOM 0 HB2 PRO A 69 7.098 11.507 -4.902 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.386 12.227 -6.333 1.00 0.00 H new ATOM 0 HG2 PRO A 69 5.043 11.375 -3.775 1.00 0.00 H new ATOM 0 HG3 PRO A 69 4.798 12.836 -4.712 1.00 0.00 H new ATOM 0 HD2 PRO A 69 3.105 10.688 -4.879 1.00 0.00 H new ATOM 0 HD3 PRO A 69 3.360 11.784 -6.223 1.00 0.00 H new ATOM 708 N PRO A 70 7.802 8.584 -5.410 1.00 0.00 N ATOM 709 CA PRO A 70 8.431 7.560 -4.571 1.00 0.00 C ATOM 710 C PRO A 70 8.794 8.083 -3.184 1.00 0.00 C ATOM 711 O PRO A 70 9.670 8.937 -3.044 1.00 0.00 O ATOM 712 CB PRO A 70 9.696 7.193 -5.351 1.00 0.00 C ATOM 713 CG PRO A 70 10.023 8.416 -6.133 1.00 0.00 C ATOM 714 CD PRO A 70 8.704 9.053 -6.481 1.00 0.00 C ATOM 0 HA PRO A 70 7.764 6.718 -4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.511 6.922 -4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.524 6.338 -6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 70 10.643 9.097 -5.550 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.584 8.165 -7.033 1.00 0.00 H new ATOM 0 HD2 PRO A 70 8.775 10.141 -6.498 1.00 0.00 H new ATOM 0 HD3 PRO A 70 8.355 8.741 -7.465 1.00 0.00 H new ATOM 722 N GLY A 71 8.117 7.567 -2.164 1.00 0.00 N ATOM 723 CA GLY A 71 8.384 7.995 -0.803 1.00 0.00 C ATOM 724 C GLY A 71 7.765 9.341 -0.487 1.00 0.00 C ATOM 725 O GLY A 71 8.354 10.384 -0.769 1.00 0.00 O ATOM 0 H GLY A 71 7.388 6.860 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 71 7.998 7.249 -0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 71 9.461 8.048 -0.647 1.00 0.00 H new ATOM 729 N GLY A 72 6.571 9.319 0.097 1.00 0.00 N ATOM 730 CA GLY A 72 5.894 10.555 0.439 1.00 0.00 C ATOM 731 C GLY A 72 4.910 10.397 1.578 1.00 0.00 C ATOM 732 O GLY A 72 5.208 9.750 2.582 1.00 0.00 O ATOM 0 H GLY A 72 6.062 8.469 0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 72 6.636 11.306 0.709 1.00 0.00 H new ATOM 0 HA3 GLY A 72 5.367 10.929 -0.439 1.00 0.00 H new ATOM 736 N GLN A 73 3.734 10.998 1.423 1.00 0.00 N ATOM 737 CA GLN A 73 2.698 10.933 2.446 1.00 0.00 C ATOM 738 C GLN A 73 2.166 9.513 2.605 1.00 0.00 C ATOM 739 O GLN A 73 1.053 9.202 2.179 1.00 0.00 O ATOM 740 CB GLN A 73 1.550 11.879 2.099 1.00 0.00 C ATOM 741 CG GLN A 73 1.881 13.347 2.318 1.00 0.00 C ATOM 742 CD GLN A 73 0.753 14.106 2.988 1.00 0.00 C ATOM 743 OE1 GLN A 73 0.065 14.906 2.354 1.00 0.00 O ATOM 744 NE2 GLN A 73 0.558 13.858 4.278 1.00 0.00 N ATOM 0 H GLN A 73 3.475 11.537 0.596 1.00 0.00 H new ATOM 0 HA GLN A 73 3.145 11.240 3.392 1.00 0.00 H new ATOM 0 HB2 GLN A 73 1.271 11.730 1.056 1.00 0.00 H new ATOM 0 HB3 GLN A 73 0.680 11.618 2.702 1.00 0.00 H new ATOM 0 HG2 GLN A 73 2.780 13.425 2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 73 2.107 13.812 1.358 1.00 0.00 H new ATOM 0 HE21 GLN A 73 1.153 13.187 4.764 1.00 0.00 H new ATOM 0 HE22 GLN A 73 -0.186 14.339 4.783 1.00 0.00 H new ATOM 753 N PHE A 74 2.967 8.660 3.229 1.00 0.00 N ATOM 754 CA PHE A 74 2.578 7.269 3.457 1.00 0.00 C ATOM 755 C PHE A 74 1.237 7.196 4.184 1.00 0.00 C ATOM 756 O PHE A 74 0.754 8.197 4.711 1.00 0.00 O ATOM 757 CB PHE A 74 3.649 6.542 4.276 1.00 0.00 C ATOM 758 CG PHE A 74 4.195 7.359 5.413 1.00 0.00 C ATOM 759 CD1 PHE A 74 3.439 7.576 6.553 1.00 0.00 C ATOM 760 CD2 PHE A 74 5.465 7.909 5.341 1.00 0.00 C ATOM 761 CE1 PHE A 74 3.939 8.326 7.600 1.00 0.00 C ATOM 762 CE2 PHE A 74 5.970 8.660 6.384 1.00 0.00 C ATOM 763 CZ PHE A 74 5.206 8.869 7.516 1.00 0.00 C ATOM 0 H PHE A 74 3.890 8.904 3.587 1.00 0.00 H new ATOM 0 HA PHE A 74 2.479 6.782 2.487 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.226 5.619 4.673 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.469 6.259 3.616 1.00 0.00 H new ATOM 0 HD1 PHE A 74 2.447 7.154 6.624 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.067 7.748 4.459 1.00 0.00 H new ATOM 0 HE1 PHE A 74 3.339 8.488 8.484 1.00 0.00 H new ATOM 0 HE2 PHE A 74 6.961 9.084 6.315 1.00 0.00 H new ATOM 0 HZ PHE A 74 5.599 9.456 8.333 1.00 0.00 H new ATOM 773 N TYR A 75 0.639 6.008 4.208 1.00 0.00 N ATOM 774 CA TYR A 75 -0.645 5.819 4.870 1.00 0.00 C ATOM 775 C TYR A 75 -0.977 4.338 5.013 1.00 0.00 C ATOM 776 O TYR A 75 -0.714 3.542 4.113 1.00 0.00 O ATOM 777 CB TYR A 75 -1.754 6.526 4.089 1.00 0.00 C ATOM 778 CG TYR A 75 -1.970 7.963 4.504 1.00 0.00 C ATOM 779 CD1 TYR A 75 -2.180 8.298 5.837 1.00 0.00 C ATOM 780 CD2 TYR A 75 -1.962 8.987 3.566 1.00 0.00 C ATOM 781 CE1 TYR A 75 -2.378 9.610 6.221 1.00 0.00 C ATOM 782 CE2 TYR A 75 -2.158 10.302 3.942 1.00 0.00 C ATOM 783 CZ TYR A 75 -2.365 10.609 5.270 1.00 0.00 C ATOM 784 OH TYR A 75 -2.561 11.917 5.649 1.00 0.00 O ATOM 0 H TYR A 75 1.022 5.166 3.778 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.575 6.253 5.867 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -1.513 6.497 3.026 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.686 5.976 4.220 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.188 7.519 6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -1.800 8.751 2.525 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.542 9.852 7.261 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -2.149 11.086 3.199 1.00 0.00 H new ATOM 0 HH TYR A 75 -2.521 12.496 4.859 1.00 0.00 H new ATOM 794 N ASN A 76 -1.560 3.977 6.152 1.00 0.00 N ATOM 795 CA ASN A 76 -1.932 2.593 6.414 1.00 0.00 C ATOM 796 C ASN A 76 -3.036 2.143 5.462 1.00 0.00 C ATOM 797 O ASN A 76 -4.038 2.836 5.289 1.00 0.00 O ATOM 798 CB ASN A 76 -2.395 2.434 7.863 1.00 0.00 C ATOM 799 CG ASN A 76 -2.479 0.981 8.288 1.00 0.00 C ATOM 800 OD1 ASN A 76 -2.349 0.073 7.467 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.696 0.753 9.578 1.00 0.00 N ATOM 0 H ASN A 76 -1.785 4.624 6.908 1.00 0.00 H new ATOM 0 HA ASN A 76 -1.055 1.966 6.251 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.706 2.963 8.522 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.372 2.902 7.982 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.761 -0.205 9.923 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -2.798 1.536 10.224 1.00 0.00 H new ATOM 808 N SER A 77 -2.845 0.981 4.846 1.00 0.00 N ATOM 809 CA SER A 77 -3.825 0.440 3.908 1.00 0.00 C ATOM 810 C SER A 77 -5.222 0.413 4.524 1.00 0.00 C ATOM 811 O SER A 77 -6.225 0.476 3.814 1.00 0.00 O ATOM 812 CB SER A 77 -3.420 -0.971 3.473 1.00 0.00 C ATOM 813 OG SER A 77 -3.841 -1.939 4.418 1.00 0.00 O ATOM 0 H SER A 77 -2.021 0.395 4.979 1.00 0.00 H new ATOM 0 HA SER A 77 -3.849 1.092 3.035 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.858 -1.194 2.500 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.338 -1.021 3.354 1.00 0.00 H new ATOM 0 HG SER A 77 -4.173 -2.732 3.948 1.00 0.00 H new ATOM 819 N LYS A 78 -5.279 0.321 5.849 1.00 0.00 N ATOM 820 CA LYS A 78 -6.553 0.286 6.559 1.00 0.00 C ATOM 821 C LYS A 78 -7.160 1.684 6.692 1.00 0.00 C ATOM 822 O LYS A 78 -8.263 1.839 7.215 1.00 0.00 O ATOM 823 CB LYS A 78 -6.368 -0.334 7.945 1.00 0.00 C ATOM 824 CG LYS A 78 -6.707 -1.814 8.000 1.00 0.00 C ATOM 825 CD LYS A 78 -7.137 -2.236 9.396 1.00 0.00 C ATOM 826 CE LYS A 78 -5.944 -2.375 10.328 1.00 0.00 C ATOM 827 NZ LYS A 78 -5.506 -1.059 10.869 1.00 0.00 N ATOM 0 H LYS A 78 -4.458 0.269 6.452 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.241 -0.327 5.976 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.334 -0.195 8.261 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.994 0.200 8.659 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -7.506 -2.032 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -5.840 -2.399 7.693 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -7.833 -1.501 9.801 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.671 -3.185 9.342 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.203 -3.039 11.153 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -5.117 -2.841 9.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.168 -1.180 11.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -4.736 -0.681 10.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.307 -0.396 10.860 1.00 0.00 H new ATOM 841 N ARG A 79 -6.438 2.699 6.220 1.00 0.00 N ATOM 842 CA ARG A 79 -6.921 4.075 6.298 1.00 0.00 C ATOM 843 C ARG A 79 -6.913 4.754 4.928 1.00 0.00 C ATOM 844 O ARG A 79 -7.168 5.953 4.822 1.00 0.00 O ATOM 845 CB ARG A 79 -6.067 4.878 7.284 1.00 0.00 C ATOM 846 CG ARG A 79 -6.818 5.293 8.540 1.00 0.00 C ATOM 847 CD ARG A 79 -6.698 6.787 8.797 1.00 0.00 C ATOM 848 NE ARG A 79 -7.949 7.359 9.292 1.00 0.00 N ATOM 849 CZ ARG A 79 -8.189 8.666 9.360 1.00 0.00 C ATOM 850 NH1 ARG A 79 -7.268 9.539 8.970 1.00 0.00 N ATOM 851 NH2 ARG A 79 -9.353 9.103 9.822 1.00 0.00 N ATOM 0 H ARG A 79 -5.523 2.595 5.782 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.952 4.045 6.651 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.199 4.283 7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.691 5.770 6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.870 5.024 8.441 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.427 4.744 9.396 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -5.905 6.968 9.522 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.408 7.291 7.875 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.680 6.719 9.603 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.370 9.209 8.616 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.458 10.540 9.025 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.064 8.437 10.125 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.537 10.105 9.874 1.00 0.00 H new ATOM 865 N ILE A 80 -6.623 3.986 3.880 1.00 0.00 N ATOM 866 CA ILE A 80 -6.590 4.528 2.527 1.00 0.00 C ATOM 867 C ILE A 80 -7.827 4.107 1.741 1.00 0.00 C ATOM 868 O ILE A 80 -8.422 3.064 2.010 1.00 0.00 O ATOM 869 CB ILE A 80 -5.326 4.074 1.770 1.00 0.00 C ATOM 870 CG1 ILE A 80 -4.073 4.569 2.495 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.349 4.581 0.334 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.789 4.252 1.764 1.00 0.00 C ATOM 0 H ILE A 80 -6.409 2.991 3.943 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.574 5.614 2.617 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.308 2.984 1.745 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -4.146 5.648 2.634 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -4.037 4.121 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.448 4.250 -0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.227 4.186 -0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.388 5.670 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.942 4.632 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.693 3.172 1.648 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.804 4.723 0.781 1.00 0.00 H new ATOM 884 N ASP A 81 -8.205 4.925 0.765 1.00 0.00 N ATOM 885 CA ASP A 81 -9.370 4.639 -0.065 1.00 0.00 C ATOM 886 C ASP A 81 -8.946 4.307 -1.493 1.00 0.00 C ATOM 887 O ASP A 81 -8.361 5.139 -2.186 1.00 0.00 O ATOM 888 CB ASP A 81 -10.327 5.832 -0.069 1.00 0.00 C ATOM 889 CG ASP A 81 -11.710 5.461 -0.565 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.815 4.532 -1.395 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.690 6.099 -0.126 1.00 0.00 O ATOM 0 H ASP A 81 -7.722 5.792 0.529 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.884 3.775 0.356 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.402 6.237 0.940 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.917 6.621 -0.700 1.00 0.00 H new ATOM 896 N PHE A 82 -9.245 3.086 -1.925 1.00 0.00 N ATOM 897 CA PHE A 82 -8.893 2.647 -3.271 1.00 0.00 C ATOM 898 C PHE A 82 -10.074 2.810 -4.223 1.00 0.00 C ATOM 899 O PHE A 82 -10.221 2.051 -5.181 1.00 0.00 O ATOM 900 CB PHE A 82 -8.438 1.187 -3.250 1.00 0.00 C ATOM 901 CG PHE A 82 -7.308 0.922 -2.293 1.00 0.00 C ATOM 902 CD1 PHE A 82 -5.993 1.107 -2.686 1.00 0.00 C ATOM 903 CD2 PHE A 82 -7.565 0.488 -1.002 1.00 0.00 C ATOM 904 CE1 PHE A 82 -4.953 0.862 -1.808 1.00 0.00 C ATOM 905 CE2 PHE A 82 -6.530 0.243 -0.120 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.221 0.430 -0.524 1.00 0.00 C ATOM 0 H PHE A 82 -9.729 2.385 -1.364 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.074 3.271 -3.628 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.285 0.555 -2.983 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.128 0.897 -4.254 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -5.777 1.446 -3.688 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -8.586 0.340 -0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -3.931 1.008 -2.126 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -6.743 -0.094 0.884 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.410 0.239 0.163 1.00 0.00 H new ATOM 916 N ASP A 83 -10.912 3.806 -3.955 1.00 0.00 N ATOM 917 CA ASP A 83 -12.079 4.070 -4.789 1.00 0.00 C ATOM 918 C ASP A 83 -12.121 5.535 -5.213 1.00 0.00 C ATOM 919 O ASP A 83 -13.194 6.101 -5.421 1.00 0.00 O ATOM 920 CB ASP A 83 -13.362 3.707 -4.039 1.00 0.00 C ATOM 921 CG ASP A 83 -14.540 3.509 -4.971 1.00 0.00 C ATOM 922 OD1 ASP A 83 -15.227 4.506 -5.279 1.00 0.00 O ATOM 923 OD2 ASP A 83 -14.777 2.358 -5.393 1.00 0.00 O ATOM 0 H ASP A 83 -10.805 4.444 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.004 3.452 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.199 2.794 -3.466 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.597 4.495 -3.324 1.00 0.00 H new ATOM 928 N LEU A 84 -10.945 6.141 -5.344 1.00 0.00 N ATOM 929 CA LEU A 84 -10.844 7.535 -5.745 1.00 0.00 C ATOM 930 C LEU A 84 -9.586 7.771 -6.573 1.00 0.00 C ATOM 931 O LEU A 84 -9.010 8.858 -6.553 1.00 0.00 O ATOM 932 CB LEU A 84 -10.836 8.449 -4.515 1.00 0.00 C ATOM 933 CG LEU A 84 -11.724 7.989 -3.358 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.344 8.712 -2.074 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.191 8.220 -3.687 1.00 0.00 C ATOM 0 H LEU A 84 -10.048 5.685 -5.177 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.714 7.772 -6.357 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.811 8.536 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.152 9.446 -4.821 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.570 6.920 -3.209 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.986 8.372 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.304 8.496 -1.829 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.469 9.786 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.808 7.887 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.362 9.282 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.456 7.657 -4.582 1.00 0.00 H new ATOM 947 N TYR A 85 -9.164 6.741 -7.300 1.00 0.00 N ATOM 948 CA TYR A 85 -7.973 6.832 -8.136 1.00 0.00 C ATOM 949 C TYR A 85 -8.205 6.166 -9.488 1.00 0.00 C ATOM 950 O TYR A 85 -8.030 6.788 -10.536 1.00 0.00 O ATOM 951 CB TYR A 85 -6.784 6.179 -7.432 1.00 0.00 C ATOM 952 CG TYR A 85 -6.349 6.903 -6.177 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.826 8.189 -6.241 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.463 6.301 -4.930 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.428 8.854 -5.096 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.068 6.960 -3.782 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.552 8.235 -3.870 1.00 0.00 C ATOM 958 OH TYR A 85 -5.157 8.895 -2.728 1.00 0.00 O ATOM 0 H TYR A 85 -9.630 5.834 -7.327 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.755 7.887 -8.304 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.043 5.152 -7.177 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -5.943 6.133 -8.124 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.729 8.676 -7.200 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -6.867 5.302 -4.857 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -5.022 9.853 -5.161 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.163 6.478 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.311 8.321 -1.949 1.00 0.00 H new ATOM 968 N THR A 86 -8.602 4.898 -9.458 1.00 0.00 N ATOM 969 CA THR A 86 -8.858 4.147 -10.681 1.00 0.00 C ATOM 970 C THR A 86 -10.354 3.921 -10.877 1.00 0.00 C ATOM 971 O THR A 86 -10.719 3.117 -11.761 1.00 0.00 O ATOM 972 CB THR A 86 -8.129 2.803 -10.642 1.00 0.00 C ATOM 973 OG1 THR A 86 -8.418 2.042 -11.801 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.492 1.960 -9.437 1.00 0.00 C ATOM 975 OXT THR A 86 -11.148 4.550 -10.146 1.00 0.00 O ATOM 0 H THR A 86 -8.753 4.369 -8.599 1.00 0.00 H new ATOM 0 HA THR A 86 -8.483 4.731 -11.521 1.00 0.00 H new ATOM 0 HB THR A 86 -7.069 3.051 -10.586 1.00 0.00 H new ATOM 0 HG1 THR A 86 -9.233 2.385 -12.223 1.00 0.00 H new ATOM 0 HG21 THR A 86 -7.940 1.021 -9.471 1.00 0.00 H new ATOM 0 HG22 THR A 86 -8.235 2.499 -8.525 1.00 0.00 H new ATOM 0 HG23 THR A 86 -9.562 1.753 -9.447 1.00 0.00 H new TER 983 THR A 86