USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 649 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 9 SER OG : rot 110:sc= 2.15 USER MOD Set 1.2: A 35 TYR OH : rot -175:sc= 1.42 USER MOD Set 2.1: A 18 LYS NZ :NH3+ -141:sc= -0.23 (180deg=-2.01!) USER MOD Set 2.2: A 33 TYR OH : rot -159:sc= 1.72 USER MOD Single : A 1 MET CE :methyl 178:sc=-0.00884 (180deg=-0.0146) USER MOD Single : A 1 MET N :NH3+ -154:sc= 1.38 (180deg=-0.148) USER MOD Single : A 2 GLN : amide:sc= 0.901 K(o=0.9,f=0) USER MOD Single : A 3 THR OG1 : rot 131:sc= 1.48 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -125:sc= -0.495 (180deg=-3.99!) USER MOD Single : A 25 SER OG : rot 31:sc= 0.456 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0601 F(o=-1.1,f=-0.06) USER MOD Single : A 32 GLN : amide:sc= -1.13! C(o=-1.1!,f=-3!) USER MOD Single : A 34 GLN : amide:sc= -0.244 K(o=-0.24,f=-9.3!) USER MOD Single : A 44 THR OG1 : rot -65:sc= 1.53 USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= -0.533 (180deg=-4.41!) USER MOD Single : A 49 GLN : amide:sc= 1.09 K(o=1.1,f=-0.0015) USER MOD Single : A 50 GLN :FLIP amide:sc= -2.65! C(o=-4.9!,f=-2.6!) USER MOD Single : A 51 LYS NZ :NH3+ -174:sc= -2.15! (180deg=-2.29!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.011 USER MOD Single : A 61 GLN : amide:sc= -1.55 K(o=-1.5,f=-3.5!) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN :FLIP amide:sc=-0.00866 F(o=-0.8,f=-0.0087) USER MOD Single : A 68 HIS :FLIP no HE2:sc= -0.4 F(o=-1.7,f=-0.4) USER MOD Single : A 72 TYR OH : rot 180:sc= -0.115 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 80 LYS NZ :NH3+ -120:sc= -4.38! (180deg=-5.26!) USER MOD Single : A 82 ASN : amide:sc= 0.914 K(o=0.91,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.378 -3.709 7.667 1.00 1.99 N ATOM 2 CA MET A 1 -8.366 -3.835 6.184 1.00 1.37 C ATOM 3 C MET A 1 -7.077 -4.522 5.752 1.00 1.25 C ATOM 4 O MET A 1 -6.190 -4.709 6.562 1.00 1.54 O ATOM 5 CB MET A 1 -8.431 -2.466 5.503 1.00 1.33 C ATOM 6 CG MET A 1 -9.846 -1.898 5.606 1.00 1.89 C ATOM 7 SD MET A 1 -10.124 -0.295 4.824 1.00 1.94 S ATOM 8 CE MET A 1 -9.407 0.718 6.140 1.00 1.84 C ATOM 0 H1 MET A 1 -9.361 -3.667 8.004 1.00 1.99 H new ATOM 0 H2 MET A 1 -7.902 -4.532 8.089 1.00 1.99 H new ATOM 0 H3 MET A 1 -7.880 -2.840 7.946 1.00 1.99 H new ATOM 0 HA MET A 1 -9.240 -4.415 5.890 1.00 1.37 H new ATOM 0 HB2 MET A 1 -7.721 -1.784 5.971 1.00 1.33 H new ATOM 0 HB3 MET A 1 -8.142 -2.557 4.456 1.00 1.33 H new ATOM 0 HG2 MET A 1 -10.536 -2.618 5.166 1.00 1.89 H new ATOM 0 HG3 MET A 1 -10.104 -1.813 6.662 1.00 1.89 H new ATOM 0 HE1 MET A 1 -9.440 1.768 5.850 1.00 1.84 H new ATOM 0 HE2 MET A 1 -9.977 0.578 7.059 1.00 1.84 H new ATOM 0 HE3 MET A 1 -8.372 0.419 6.306 1.00 1.84 H new ATOM 18 N GLN A 2 -6.993 -4.830 4.483 1.00 0.98 N ATOM 19 CA GLN A 2 -5.800 -5.517 3.934 1.00 1.00 C ATOM 20 C GLN A 2 -5.277 -4.697 2.744 1.00 0.92 C ATOM 21 O GLN A 2 -6.024 -4.414 1.842 1.00 1.24 O ATOM 22 CB GLN A 2 -6.225 -6.906 3.444 1.00 1.15 C ATOM 23 CG GLN A 2 -7.424 -7.428 4.256 1.00 2.19 C ATOM 24 CD GLN A 2 -7.875 -8.761 3.672 1.00 3.09 C ATOM 25 OE1 GLN A 2 -7.286 -9.787 3.925 1.00 3.58 O ATOM 26 NE2 GLN A 2 -8.893 -8.783 2.872 1.00 4.14 N ATOM 0 H GLN A 2 -7.719 -4.627 3.796 1.00 0.98 H new ATOM 0 HA GLN A 2 -5.023 -5.612 4.692 1.00 1.00 H new ATOM 0 HB2 GLN A 2 -6.488 -6.859 2.387 1.00 1.15 H new ATOM 0 HB3 GLN A 2 -5.389 -7.600 3.534 1.00 1.15 H new ATOM 0 HG2 GLN A 2 -7.145 -7.550 5.303 1.00 2.19 H new ATOM 0 HG3 GLN A 2 -8.242 -6.708 4.226 1.00 2.19 H new ATOM 0 HE21 GLN A 2 -9.391 -7.919 2.657 1.00 4.14 H new ATOM 0 HE22 GLN A 2 -9.196 -9.664 2.457 1.00 4.14 H new ATOM 35 N THR A 3 -4.044 -4.288 2.753 1.00 0.67 N ATOM 36 CA THR A 3 -3.531 -3.496 1.577 1.00 0.66 C ATOM 37 C THR A 3 -2.349 -4.222 0.932 1.00 0.56 C ATOM 38 O THR A 3 -1.510 -4.749 1.627 1.00 0.58 O ATOM 39 CB THR A 3 -3.078 -2.106 2.052 1.00 0.75 C ATOM 40 OG1 THR A 3 -4.229 -1.516 2.646 1.00 0.84 O ATOM 41 CG2 THR A 3 -2.732 -1.197 0.871 1.00 0.96 C ATOM 0 H THR A 3 -3.371 -4.456 3.501 1.00 0.67 H new ATOM 0 HA THR A 3 -4.330 -3.391 0.843 1.00 0.66 H new ATOM 0 HB THR A 3 -2.213 -2.209 2.707 1.00 0.75 H new ATOM 0 HG1 THR A 3 -3.995 -1.157 3.527 1.00 0.84 H new ATOM 0 HG21 THR A 3 -2.416 -0.222 1.243 1.00 0.96 H new ATOM 0 HG22 THR A 3 -1.924 -1.644 0.292 1.00 0.96 H new ATOM 0 HG23 THR A 3 -3.609 -1.076 0.236 1.00 0.96 H new ATOM 49 N VAL A 4 -2.297 -4.232 -0.381 1.00 0.53 N ATOM 50 CA VAL A 4 -1.154 -4.918 -1.079 1.00 0.45 C ATOM 51 C VAL A 4 -0.387 -3.894 -1.922 1.00 0.44 C ATOM 52 O VAL A 4 -0.982 -3.174 -2.718 1.00 0.55 O ATOM 53 CB VAL A 4 -1.683 -6.039 -1.985 1.00 0.50 C ATOM 54 CG1 VAL A 4 -0.491 -6.874 -2.492 1.00 0.55 C ATOM 55 CG2 VAL A 4 -2.637 -6.949 -1.195 1.00 0.62 C ATOM 0 H VAL A 4 -2.987 -3.801 -0.996 1.00 0.53 H new ATOM 0 HA VAL A 4 -0.488 -5.353 -0.333 1.00 0.45 H new ATOM 0 HB VAL A 4 -2.222 -5.601 -2.825 1.00 0.50 H new ATOM 0 HG11 VAL A 4 -0.855 -7.674 -3.137 1.00 0.55 H new ATOM 0 HG12 VAL A 4 0.188 -6.234 -3.056 1.00 0.55 H new ATOM 0 HG13 VAL A 4 0.038 -7.306 -1.643 1.00 0.55 H new ATOM 0 HG21 VAL A 4 -3.007 -7.741 -1.846 1.00 0.62 H new ATOM 0 HG22 VAL A 4 -2.104 -7.391 -0.353 1.00 0.62 H new ATOM 0 HG23 VAL A 4 -3.477 -6.361 -0.825 1.00 0.62 H new ATOM 65 N ILE A 5 0.897 -3.833 -1.672 1.00 0.41 N ATOM 66 CA ILE A 5 1.785 -2.887 -2.404 1.00 0.43 C ATOM 67 C ILE A 5 2.633 -3.702 -3.390 1.00 0.41 C ATOM 68 O ILE A 5 3.400 -4.537 -2.969 1.00 0.48 O ATOM 69 CB ILE A 5 2.713 -2.181 -1.379 1.00 0.53 C ATOM 70 CG1 ILE A 5 1.949 -1.195 -0.463 1.00 0.80 C ATOM 71 CG2 ILE A 5 3.801 -1.388 -2.123 1.00 0.45 C ATOM 72 CD1 ILE A 5 0.886 -1.910 0.381 1.00 2.07 C ATOM 0 H ILE A 5 1.373 -4.410 -0.979 1.00 0.41 H new ATOM 0 HA ILE A 5 1.202 -2.138 -2.940 1.00 0.43 H new ATOM 0 HB ILE A 5 3.145 -2.966 -0.758 1.00 0.53 H new ATOM 0 HG12 ILE A 5 2.655 -0.688 0.195 1.00 0.80 H new ATOM 0 HG13 ILE A 5 1.473 -0.427 -1.072 1.00 0.80 H new ATOM 0 HG21 ILE A 5 4.450 -0.894 -1.400 1.00 0.45 H new ATOM 0 HG22 ILE A 5 4.392 -2.068 -2.736 1.00 0.45 H new ATOM 0 HG23 ILE A 5 3.333 -0.639 -2.761 1.00 0.45 H new ATOM 0 HD11 ILE A 5 0.372 -1.184 1.010 1.00 2.07 H new ATOM 0 HD12 ILE A 5 0.165 -2.395 -0.277 1.00 2.07 H new ATOM 0 HD13 ILE A 5 1.365 -2.660 1.010 1.00 2.07 H new ATOM 84 N PHE A 6 2.488 -3.444 -4.667 1.00 0.38 N ATOM 85 CA PHE A 6 3.277 -4.200 -5.687 1.00 0.43 C ATOM 86 C PHE A 6 4.483 -3.340 -6.079 1.00 0.51 C ATOM 87 O PHE A 6 4.364 -2.484 -6.938 1.00 0.63 O ATOM 88 CB PHE A 6 2.406 -4.449 -6.934 1.00 0.45 C ATOM 89 CG PHE A 6 1.116 -5.206 -6.570 1.00 0.57 C ATOM 90 CD1 PHE A 6 0.107 -4.577 -5.857 1.00 0.91 C ATOM 91 CD2 PHE A 6 0.941 -6.522 -6.956 1.00 0.69 C ATOM 92 CE1 PHE A 6 -1.052 -5.257 -5.538 1.00 1.11 C ATOM 93 CE2 PHE A 6 -0.220 -7.198 -6.641 1.00 0.86 C ATOM 94 CZ PHE A 6 -1.216 -6.566 -5.930 1.00 0.99 C ATOM 0 H PHE A 6 1.855 -2.740 -5.047 1.00 0.38 H new ATOM 0 HA PHE A 6 3.601 -5.159 -5.282 1.00 0.43 H new ATOM 0 HB2 PHE A 6 2.153 -3.497 -7.400 1.00 0.45 H new ATOM 0 HB3 PHE A 6 2.972 -5.022 -7.668 1.00 0.45 H new ATOM 0 HD1 PHE A 6 0.228 -3.549 -5.549 1.00 0.91 H new ATOM 0 HD2 PHE A 6 1.720 -7.026 -7.509 1.00 0.69 H new ATOM 0 HE1 PHE A 6 -1.832 -4.760 -4.980 1.00 1.11 H new ATOM 0 HE2 PHE A 6 -0.348 -8.224 -6.952 1.00 0.86 H new ATOM 0 HZ PHE A 6 -2.123 -7.096 -5.681 1.00 0.99 H new ATOM 104 N GLY A 7 5.601 -3.547 -5.427 1.00 0.58 N ATOM 105 CA GLY A 7 6.817 -2.721 -5.748 1.00 0.71 C ATOM 106 C GLY A 7 7.936 -3.595 -6.313 1.00 0.80 C ATOM 107 O GLY A 7 7.709 -4.743 -6.643 1.00 0.93 O ATOM 0 H GLY A 7 5.728 -4.244 -4.693 1.00 0.58 H new ATOM 0 HA2 GLY A 7 6.556 -1.947 -6.469 1.00 0.71 H new ATOM 0 HA3 GLY A 7 7.165 -2.214 -4.848 1.00 0.71 H new ATOM 111 N ARG A 8 9.112 -3.031 -6.457 1.00 0.96 N ATOM 112 CA ARG A 8 10.269 -3.827 -6.994 1.00 1.28 C ATOM 113 C ARG A 8 11.454 -3.714 -6.027 1.00 1.57 C ATOM 114 O ARG A 8 12.591 -3.823 -6.454 1.00 2.63 O ATOM 115 CB ARG A 8 10.763 -3.247 -8.335 1.00 1.56 C ATOM 116 CG ARG A 8 9.647 -3.080 -9.364 1.00 2.55 C ATOM 117 CD ARG A 8 10.110 -2.071 -10.428 1.00 3.67 C ATOM 118 NE ARG A 8 11.523 -2.369 -10.836 1.00 3.90 N ATOM 119 CZ ARG A 8 12.420 -1.425 -10.773 1.00 4.88 C ATOM 120 NH1 ARG A 8 12.478 -0.581 -11.760 1.00 6.35 N ATOM 121 NH2 ARG A 8 13.189 -1.364 -9.720 1.00 5.06 N ATOM 0 H ARG A 8 9.323 -2.060 -6.228 1.00 0.96 H new ATOM 0 HA ARG A 8 9.929 -4.855 -7.118 1.00 1.28 H new ATOM 0 HB2 ARG A 8 11.231 -2.279 -8.155 1.00 1.56 H new ATOM 0 HB3 ARG A 8 11.532 -3.901 -8.745 1.00 1.56 H new ATOM 0 HG2 ARG A 8 9.413 -4.038 -9.828 1.00 2.55 H new ATOM 0 HG3 ARG A 8 8.736 -2.729 -8.880 1.00 2.55 H new ATOM 0 HD2 ARG A 8 9.454 -2.119 -11.297 1.00 3.67 H new ATOM 0 HD3 ARG A 8 10.043 -1.057 -10.034 1.00 3.67 H new ATOM 0 HE ARG A 8 11.779 -3.302 -11.160 1.00 3.90 H new ATOM 0 HH11 ARG A 8 11.835 -0.671 -12.547 1.00 6.35 H new ATOM 0 HH12 ARG A 8 13.166 0.172 -11.748 1.00 6.35 H new ATOM 0 HH21 ARG A 8 13.081 -2.046 -8.969 1.00 5.06 H new ATOM 0 HH22 ARG A 8 13.898 -0.634 -9.648 1.00 5.06 H new ATOM 135 N SER A 9 11.171 -3.493 -4.767 1.00 2.02 N ATOM 136 CA SER A 9 12.271 -3.332 -3.749 1.00 2.33 C ATOM 137 C SER A 9 13.496 -2.635 -4.363 1.00 2.25 C ATOM 138 O SER A 9 14.607 -3.115 -4.260 1.00 2.57 O ATOM 139 CB SER A 9 12.693 -4.708 -3.237 1.00 2.67 C ATOM 140 OG SER A 9 11.515 -5.241 -2.646 1.00 3.60 O ATOM 0 H SER A 9 10.225 -3.416 -4.393 1.00 2.02 H new ATOM 0 HA SER A 9 11.891 -2.719 -2.931 1.00 2.33 H new ATOM 0 HB2 SER A 9 13.052 -5.341 -4.048 1.00 2.67 H new ATOM 0 HB3 SER A 9 13.502 -4.631 -2.511 1.00 2.67 H new ATOM 0 HG SER A 9 11.181 -5.982 -3.193 1.00 3.60 H new ATOM 146 N GLY A 10 13.273 -1.507 -4.973 1.00 2.68 N ATOM 147 CA GLY A 10 14.410 -0.776 -5.609 1.00 2.99 C ATOM 148 C GLY A 10 13.892 0.094 -6.747 1.00 2.96 C ATOM 149 O GLY A 10 14.336 0.004 -7.880 1.00 3.58 O ATOM 0 H GLY A 10 12.361 -1.059 -5.061 1.00 2.68 H new ATOM 0 HA2 GLY A 10 14.917 -0.158 -4.868 1.00 2.99 H new ATOM 0 HA3 GLY A 10 15.145 -1.486 -5.988 1.00 2.99 H new ATOM 153 N CYS A 11 12.918 0.881 -6.411 1.00 2.56 N ATOM 154 CA CYS A 11 12.298 1.813 -7.389 1.00 2.65 C ATOM 155 C CYS A 11 11.757 3.013 -6.607 1.00 2.76 C ATOM 156 O CYS A 11 10.574 3.154 -6.425 1.00 3.30 O ATOM 157 CB CYS A 11 11.176 1.084 -8.147 1.00 2.40 C ATOM 158 SG CYS A 11 10.269 -0.223 -7.281 1.00 1.88 S ATOM 0 H CYS A 11 12.513 0.920 -5.476 1.00 2.56 H new ATOM 0 HA CYS A 11 13.024 2.159 -8.125 1.00 2.65 H new ATOM 0 HB2 CYS A 11 10.453 1.832 -8.472 1.00 2.40 H new ATOM 0 HB3 CYS A 11 11.610 0.648 -9.047 1.00 2.40 H new ATOM 163 N PRO A 12 12.662 3.844 -6.133 1.00 2.44 N ATOM 164 CA PRO A 12 12.571 4.465 -4.783 1.00 2.08 C ATOM 165 C PRO A 12 11.130 4.662 -4.287 1.00 1.75 C ATOM 166 O PRO A 12 10.766 4.156 -3.241 1.00 1.84 O ATOM 167 CB PRO A 12 13.315 5.793 -4.950 1.00 2.34 C ATOM 168 CG PRO A 12 14.310 5.574 -6.117 1.00 2.56 C ATOM 169 CD PRO A 12 13.773 4.393 -6.952 1.00 2.72 C ATOM 0 HA PRO A 12 13.004 3.824 -4.015 1.00 2.08 H new ATOM 0 HB2 PRO A 12 12.622 6.604 -5.174 1.00 2.34 H new ATOM 0 HB3 PRO A 12 13.840 6.065 -4.034 1.00 2.34 H new ATOM 0 HG2 PRO A 12 14.391 6.473 -6.728 1.00 2.56 H new ATOM 0 HG3 PRO A 12 15.308 5.355 -5.737 1.00 2.56 H new ATOM 0 HD2 PRO A 12 13.422 4.723 -7.930 1.00 2.72 H new ATOM 0 HD3 PRO A 12 14.546 3.645 -7.127 1.00 2.72 H new ATOM 177 N TYR A 13 10.351 5.411 -5.033 1.00 1.86 N ATOM 178 CA TYR A 13 8.921 5.667 -4.633 1.00 1.78 C ATOM 179 C TYR A 13 8.251 4.410 -4.054 1.00 1.50 C ATOM 180 O TYR A 13 7.513 4.481 -3.088 1.00 1.54 O ATOM 181 CB TYR A 13 8.142 6.153 -5.860 1.00 2.20 C ATOM 182 CG TYR A 13 8.547 7.600 -6.172 1.00 1.86 C ATOM 183 CD1 TYR A 13 8.253 8.613 -5.281 1.00 3.02 C ATOM 184 CD2 TYR A 13 9.205 7.916 -7.344 1.00 2.10 C ATOM 185 CE1 TYR A 13 8.607 9.917 -5.557 1.00 3.79 C ATOM 186 CE2 TYR A 13 9.560 9.222 -7.620 1.00 2.90 C ATOM 187 CZ TYR A 13 9.262 10.230 -6.729 1.00 3.58 C ATOM 188 OH TYR A 13 9.602 11.535 -7.009 1.00 4.79 O ATOM 0 H TYR A 13 10.640 5.858 -5.903 1.00 1.86 H new ATOM 0 HA TYR A 13 8.915 6.427 -3.851 1.00 1.78 H new ATOM 0 HB2 TYR A 13 8.351 5.511 -6.716 1.00 2.20 H new ATOM 0 HB3 TYR A 13 7.070 6.095 -5.672 1.00 2.20 H new ATOM 0 HD1 TYR A 13 7.741 8.382 -4.359 1.00 3.02 H new ATOM 0 HD2 TYR A 13 9.444 7.135 -8.051 1.00 2.10 H new ATOM 0 HE1 TYR A 13 8.369 10.698 -4.850 1.00 3.79 H new ATOM 0 HE2 TYR A 13 10.075 9.455 -8.541 1.00 2.90 H new ATOM 0 HH TYR A 13 10.059 11.575 -7.875 1.00 4.79 H new ATOM 198 N CYS A 14 8.562 3.285 -4.650 1.00 1.39 N ATOM 199 CA CYS A 14 7.991 1.977 -4.195 1.00 1.12 C ATOM 200 C CYS A 14 8.186 1.805 -2.691 1.00 0.84 C ATOM 201 O CYS A 14 7.264 1.445 -1.985 1.00 0.76 O ATOM 202 CB CYS A 14 8.731 0.833 -4.903 1.00 1.15 C ATOM 203 SG CYS A 14 8.545 0.650 -6.693 1.00 2.42 S ATOM 0 H CYS A 14 9.197 3.216 -5.445 1.00 1.39 H new ATOM 0 HA CYS A 14 6.927 1.960 -4.432 1.00 1.12 H new ATOM 0 HB2 CYS A 14 9.794 0.947 -4.692 1.00 1.15 H new ATOM 0 HB3 CYS A 14 8.413 -0.102 -4.441 1.00 1.15 H new ATOM 208 N VAL A 15 9.372 2.090 -2.231 1.00 0.85 N ATOM 209 CA VAL A 15 9.656 1.935 -0.772 1.00 0.68 C ATOM 210 C VAL A 15 8.663 2.752 0.068 1.00 0.59 C ATOM 211 O VAL A 15 8.108 2.243 1.021 1.00 0.67 O ATOM 212 CB VAL A 15 11.093 2.388 -0.499 1.00 0.87 C ATOM 213 CG1 VAL A 15 11.410 2.211 0.993 1.00 0.85 C ATOM 214 CG2 VAL A 15 12.041 1.507 -1.324 1.00 1.16 C ATOM 0 H VAL A 15 10.154 2.422 -2.796 1.00 0.85 H new ATOM 0 HA VAL A 15 9.541 0.888 -0.490 1.00 0.68 H new ATOM 0 HB VAL A 15 11.215 3.436 -0.771 1.00 0.87 H new ATOM 0 HG11 VAL A 15 12.433 2.533 1.188 1.00 0.85 H new ATOM 0 HG12 VAL A 15 10.721 2.813 1.585 1.00 0.85 H new ATOM 0 HG13 VAL A 15 11.302 1.161 1.266 1.00 0.85 H new ATOM 0 HG21 VAL A 15 13.071 1.813 -1.144 1.00 1.16 H new ATOM 0 HG22 VAL A 15 11.916 0.465 -1.031 1.00 1.16 H new ATOM 0 HG23 VAL A 15 11.810 1.617 -2.384 1.00 1.16 H new ATOM 224 N ARG A 16 8.468 3.997 -0.293 1.00 0.73 N ATOM 225 CA ARG A 16 7.515 4.858 0.487 1.00 0.91 C ATOM 226 C ARG A 16 6.236 4.089 0.834 1.00 1.02 C ATOM 227 O ARG A 16 5.781 4.115 1.957 1.00 1.63 O ATOM 228 CB ARG A 16 7.167 6.114 -0.325 1.00 1.24 C ATOM 229 CG ARG A 16 8.359 7.082 -0.325 1.00 1.21 C ATOM 230 CD ARG A 16 8.563 7.645 1.092 1.00 1.80 C ATOM 231 NE ARG A 16 9.900 7.210 1.602 1.00 2.44 N ATOM 232 CZ ARG A 16 9.972 6.352 2.572 1.00 3.21 C ATOM 233 NH1 ARG A 16 9.471 6.688 3.717 1.00 3.60 N ATOM 234 NH2 ARG A 16 10.533 5.206 2.332 1.00 4.51 N ATOM 0 H ARG A 16 8.921 4.454 -1.085 1.00 0.73 H new ATOM 0 HA ARG A 16 8.000 5.149 1.419 1.00 0.91 H new ATOM 0 HB2 ARG A 16 6.912 5.837 -1.348 1.00 1.24 H new ATOM 0 HB3 ARG A 16 6.291 6.602 0.101 1.00 1.24 H new ATOM 0 HG2 ARG A 16 9.260 6.566 -0.656 1.00 1.21 H new ATOM 0 HG3 ARG A 16 8.181 7.895 -1.029 1.00 1.21 H new ATOM 0 HD2 ARG A 16 8.502 8.733 1.077 1.00 1.80 H new ATOM 0 HD3 ARG A 16 7.774 7.291 1.755 1.00 1.80 H new ATOM 0 HE ARG A 16 10.753 7.587 1.188 1.00 2.44 H new ATOM 0 HH11 ARG A 16 9.037 7.603 3.835 1.00 3.60 H new ATOM 0 HH12 ARG A 16 9.510 6.037 4.502 1.00 3.60 H new ATOM 0 HH21 ARG A 16 10.901 5.003 1.403 1.00 4.51 H new ATOM 0 HH22 ARG A 16 10.606 4.509 3.073 1.00 4.51 H new ATOM 248 N ALA A 17 5.673 3.453 -0.156 1.00 0.77 N ATOM 249 CA ALA A 17 4.431 2.656 0.089 1.00 0.84 C ATOM 250 C ALA A 17 4.584 1.791 1.353 1.00 0.80 C ATOM 251 O ALA A 17 3.702 1.763 2.185 1.00 0.90 O ATOM 252 CB ALA A 17 4.168 1.758 -1.121 1.00 0.88 C ATOM 0 H ALA A 17 6.013 3.448 -1.118 1.00 0.77 H new ATOM 0 HA ALA A 17 3.593 3.337 0.237 1.00 0.84 H new ATOM 0 HB1 ALA A 17 3.264 1.173 -0.951 1.00 0.88 H new ATOM 0 HB2 ALA A 17 4.039 2.375 -2.011 1.00 0.88 H new ATOM 0 HB3 ALA A 17 5.013 1.085 -1.265 1.00 0.88 H new ATOM 258 N LYS A 18 5.718 1.144 1.482 1.00 0.72 N ATOM 259 CA LYS A 18 5.949 0.275 2.656 1.00 0.76 C ATOM 260 C LYS A 18 5.944 1.145 3.906 1.00 0.71 C ATOM 261 O LYS A 18 5.211 0.896 4.821 1.00 0.74 O ATOM 262 CB LYS A 18 7.305 -0.426 2.456 1.00 0.78 C ATOM 263 CG LYS A 18 7.619 -1.368 3.630 1.00 0.95 C ATOM 264 CD LYS A 18 8.212 -0.561 4.793 1.00 1.50 C ATOM 265 CE LYS A 18 8.781 -1.512 5.858 1.00 1.70 C ATOM 266 NZ LYS A 18 7.753 -2.499 6.296 1.00 2.79 N ATOM 0 H LYS A 18 6.490 1.187 0.817 1.00 0.72 H new ATOM 0 HA LYS A 18 5.173 -0.482 2.767 1.00 0.76 H new ATOM 0 HB2 LYS A 18 7.291 -0.992 1.525 1.00 0.78 H new ATOM 0 HB3 LYS A 18 8.094 0.321 2.364 1.00 0.78 H new ATOM 0 HG2 LYS A 18 6.711 -1.878 3.953 1.00 0.95 H new ATOM 0 HG3 LYS A 18 8.322 -2.139 3.313 1.00 0.95 H new ATOM 0 HD2 LYS A 18 8.998 0.098 4.425 1.00 1.50 H new ATOM 0 HD3 LYS A 18 7.444 0.074 5.234 1.00 1.50 H new ATOM 0 HE2 LYS A 18 9.647 -2.038 5.456 1.00 1.70 H new ATOM 0 HE3 LYS A 18 9.127 -0.937 6.717 1.00 1.70 H new ATOM 0 HZ1 LYS A 18 7.834 -2.653 7.321 1.00 2.79 H new ATOM 0 HZ2 LYS A 18 6.805 -2.134 6.074 1.00 2.79 H new ATOM 0 HZ3 LYS A 18 7.902 -3.400 5.798 1.00 2.79 H new ATOM 280 N ASP A 19 6.769 2.151 3.899 1.00 0.69 N ATOM 281 CA ASP A 19 6.850 3.079 5.068 1.00 0.68 C ATOM 282 C ASP A 19 5.470 3.624 5.456 1.00 0.64 C ATOM 283 O ASP A 19 5.130 3.713 6.617 1.00 0.71 O ATOM 284 CB ASP A 19 7.750 4.249 4.688 1.00 0.72 C ATOM 285 CG ASP A 19 9.169 3.758 4.398 1.00 1.95 C ATOM 286 OD1 ASP A 19 9.304 2.853 3.600 1.00 3.13 O ATOM 287 OD2 ASP A 19 10.062 4.382 4.926 1.00 2.77 O ATOM 0 H ASP A 19 7.398 2.376 3.128 1.00 0.69 H new ATOM 0 HA ASP A 19 7.248 2.529 5.921 1.00 0.68 H new ATOM 0 HB2 ASP A 19 7.347 4.756 3.811 1.00 0.72 H new ATOM 0 HB3 ASP A 19 7.769 4.979 5.497 1.00 0.72 H new ATOM 292 N LEU A 20 4.709 3.992 4.470 1.00 0.64 N ATOM 293 CA LEU A 20 3.354 4.544 4.741 1.00 0.61 C ATOM 294 C LEU A 20 2.426 3.429 5.215 1.00 0.53 C ATOM 295 O LEU A 20 1.738 3.586 6.203 1.00 0.59 O ATOM 296 CB LEU A 20 2.806 5.181 3.454 1.00 0.63 C ATOM 297 CG LEU A 20 1.477 5.916 3.722 1.00 0.71 C ATOM 298 CD1 LEU A 20 1.696 7.088 4.693 1.00 0.97 C ATOM 299 CD2 LEU A 20 0.935 6.461 2.391 1.00 0.72 C ATOM 0 H LEU A 20 4.965 3.935 3.484 1.00 0.64 H new ATOM 0 HA LEU A 20 3.414 5.302 5.522 1.00 0.61 H new ATOM 0 HB2 LEU A 20 3.538 5.881 3.051 1.00 0.63 H new ATOM 0 HB3 LEU A 20 2.653 4.410 2.699 1.00 0.63 H new ATOM 0 HG LEU A 20 0.767 5.219 4.167 1.00 0.71 H new ATOM 0 HD11 LEU A 20 0.748 7.595 4.871 1.00 0.97 H new ATOM 0 HD12 LEU A 20 2.088 6.710 5.637 1.00 0.97 H new ATOM 0 HD13 LEU A 20 2.408 7.791 4.260 1.00 0.97 H new ATOM 0 HD21 LEU A 20 -0.005 6.983 2.568 1.00 0.72 H new ATOM 0 HD22 LEU A 20 1.659 7.152 1.959 1.00 0.72 H new ATOM 0 HD23 LEU A 20 0.767 5.634 1.701 1.00 0.72 H new ATOM 311 N ALA A 21 2.394 2.337 4.508 1.00 0.50 N ATOM 312 CA ALA A 21 1.516 1.229 4.957 1.00 0.50 C ATOM 313 C ALA A 21 1.941 0.867 6.379 1.00 0.55 C ATOM 314 O ALA A 21 1.112 0.672 7.244 1.00 0.61 O ATOM 315 CB ALA A 21 1.693 0.039 4.019 1.00 0.59 C ATOM 0 H ALA A 21 2.927 2.166 3.655 1.00 0.50 H new ATOM 0 HA ALA A 21 0.465 1.517 4.943 1.00 0.50 H new ATOM 0 HB1 ALA A 21 1.050 -0.779 4.344 1.00 0.59 H new ATOM 0 HB2 ALA A 21 1.423 0.332 3.004 1.00 0.59 H new ATOM 0 HB3 ALA A 21 2.733 -0.287 4.038 1.00 0.59 H new ATOM 321 N GLU A 22 3.230 0.813 6.576 1.00 0.62 N ATOM 322 CA GLU A 22 3.793 0.501 7.911 1.00 0.74 C ATOM 323 C GLU A 22 3.209 1.497 8.900 1.00 0.74 C ATOM 324 O GLU A 22 2.606 1.127 9.895 1.00 0.82 O ATOM 325 CB GLU A 22 5.308 0.669 7.825 1.00 0.92 C ATOM 326 CG GLU A 22 5.981 0.100 9.075 1.00 1.23 C ATOM 327 CD GLU A 22 6.636 -1.232 8.721 1.00 1.57 C ATOM 328 OE1 GLU A 22 5.910 -2.102 8.297 1.00 2.82 O ATOM 329 OE2 GLU A 22 7.844 -1.306 8.819 1.00 1.81 O ATOM 0 H GLU A 22 3.927 0.976 5.849 1.00 0.62 H new ATOM 0 HA GLU A 22 3.556 -0.514 8.230 1.00 0.74 H new ATOM 0 HB2 GLU A 22 5.686 0.161 6.938 1.00 0.92 H new ATOM 0 HB3 GLU A 22 5.557 1.725 7.719 1.00 0.92 H new ATOM 0 HG2 GLU A 22 6.728 0.799 9.452 1.00 1.23 H new ATOM 0 HG3 GLU A 22 5.246 -0.040 9.868 1.00 1.23 H new ATOM 336 N LYS A 23 3.442 2.750 8.604 1.00 0.76 N ATOM 337 CA LYS A 23 2.906 3.828 9.472 1.00 0.87 C ATOM 338 C LYS A 23 1.518 3.422 9.966 1.00 0.80 C ATOM 339 O LYS A 23 1.318 3.213 11.141 1.00 1.00 O ATOM 340 CB LYS A 23 2.828 5.131 8.659 1.00 1.09 C ATOM 341 CG LYS A 23 2.189 6.234 9.508 1.00 1.69 C ATOM 342 CD LYS A 23 2.323 7.587 8.792 1.00 2.67 C ATOM 343 CE LYS A 23 1.658 8.687 9.634 1.00 3.68 C ATOM 344 NZ LYS A 23 2.240 8.745 11.008 1.00 3.78 N ATOM 0 H LYS A 23 3.980 3.068 7.798 1.00 0.76 H new ATOM 0 HA LYS A 23 3.557 3.985 10.332 1.00 0.87 H new ATOM 0 HB2 LYS A 23 3.826 5.434 8.344 1.00 1.09 H new ATOM 0 HB3 LYS A 23 2.243 4.971 7.753 1.00 1.09 H new ATOM 0 HG2 LYS A 23 1.137 6.008 9.683 1.00 1.69 H new ATOM 0 HG3 LYS A 23 2.672 6.280 10.484 1.00 1.69 H new ATOM 0 HD2 LYS A 23 3.375 7.823 8.634 1.00 2.67 H new ATOM 0 HD3 LYS A 23 1.856 7.537 7.808 1.00 2.67 H new ATOM 0 HE2 LYS A 23 1.785 9.651 9.142 1.00 3.68 H new ATOM 0 HE3 LYS A 23 0.586 8.501 9.698 1.00 3.68 H new ATOM 0 HZ1 LYS A 23 1.479 8.655 11.711 1.00 3.78 H new ATOM 0 HZ2 LYS A 23 2.919 7.967 11.131 1.00 3.78 H new ATOM 0 HZ3 LYS A 23 2.728 9.654 11.140 1.00 3.78 H new ATOM 358 N LEU A 24 0.617 3.248 9.040 1.00 0.71 N ATOM 359 CA LEU A 24 -0.774 2.858 9.422 1.00 0.81 C ATOM 360 C LEU A 24 -0.817 1.567 10.252 1.00 0.80 C ATOM 361 O LEU A 24 -1.373 1.553 11.324 1.00 0.99 O ATOM 362 CB LEU A 24 -1.592 2.642 8.143 1.00 0.81 C ATOM 363 CG LEU A 24 -2.016 3.977 7.533 1.00 1.16 C ATOM 364 CD1 LEU A 24 -2.423 3.727 6.080 1.00 1.06 C ATOM 365 CD2 LEU A 24 -3.226 4.544 8.298 1.00 1.72 C ATOM 0 H LEU A 24 0.780 3.358 8.039 1.00 0.71 H new ATOM 0 HA LEU A 24 -1.186 3.661 10.034 1.00 0.81 H new ATOM 0 HB2 LEU A 24 -1.002 2.079 7.420 1.00 0.81 H new ATOM 0 HB3 LEU A 24 -2.475 2.044 8.368 1.00 0.81 H new ATOM 0 HG LEU A 24 -1.192 4.689 7.590 1.00 1.16 H new ATOM 0 HD11 LEU A 24 -2.731 4.667 5.621 1.00 1.06 H new ATOM 0 HD12 LEU A 24 -1.576 3.315 5.531 1.00 1.06 H new ATOM 0 HD13 LEU A 24 -3.253 3.021 6.051 1.00 1.06 H new ATOM 0 HD21 LEU A 24 -3.522 5.496 7.857 1.00 1.72 H new ATOM 0 HD22 LEU A 24 -4.057 3.841 8.236 1.00 1.72 H new ATOM 0 HD23 LEU A 24 -2.957 4.697 9.343 1.00 1.72 H new ATOM 377 N SER A 25 -0.281 0.496 9.729 1.00 0.72 N ATOM 378 CA SER A 25 -0.314 -0.798 10.495 1.00 0.83 C ATOM 379 C SER A 25 0.237 -0.691 11.938 1.00 1.15 C ATOM 380 O SER A 25 0.027 -1.593 12.729 1.00 1.55 O ATOM 381 CB SER A 25 0.458 -1.872 9.715 1.00 1.00 C ATOM 382 OG SER A 25 1.604 -1.218 9.187 1.00 1.53 O ATOM 0 H SER A 25 0.174 0.454 8.817 1.00 0.72 H new ATOM 0 HA SER A 25 -1.364 -1.072 10.597 1.00 0.83 H new ATOM 0 HB2 SER A 25 0.744 -2.698 10.366 1.00 1.00 H new ATOM 0 HB3 SER A 25 -0.155 -2.292 8.917 1.00 1.00 H new ATOM 0 HG SER A 25 1.882 -0.503 9.796 1.00 1.53 H new ATOM 388 N ASN A 26 0.945 0.372 12.254 1.00 1.11 N ATOM 389 CA ASN A 26 1.491 0.522 13.653 1.00 1.47 C ATOM 390 C ASN A 26 0.718 1.601 14.418 1.00 1.62 C ATOM 391 O ASN A 26 0.354 1.431 15.567 1.00 2.24 O ATOM 392 CB ASN A 26 2.968 0.947 13.584 1.00 1.49 C ATOM 393 CG ASN A 26 3.448 1.415 14.969 1.00 1.80 C ATOM 394 OD1 ASN A 26 3.280 2.657 15.328 1.00 2.27 O flip ATOM 395 ND2 ASN A 26 3.968 0.649 15.751 1.00 3.08 N flip ATOM 0 H ASN A 26 1.168 1.135 11.615 1.00 1.11 H new ATOM 0 HA ASN A 26 1.389 -0.434 14.166 1.00 1.47 H new ATOM 0 HB2 ASN A 26 3.579 0.112 13.242 1.00 1.49 H new ATOM 0 HB3 ASN A 26 3.090 1.750 12.857 1.00 1.49 H new ATOM 0 HD21 ASN A 26 4.109 -0.327 15.491 1.00 3.08 H new ATOM 0 HD22 ASN A 26 4.264 0.980 16.669 1.00 3.08 H new ATOM 402 N GLU A 27 0.502 2.679 13.731 1.00 1.51 N ATOM 403 CA GLU A 27 -0.209 3.856 14.307 1.00 1.74 C ATOM 404 C GLU A 27 -1.737 3.681 14.320 1.00 1.74 C ATOM 405 O GLU A 27 -2.439 4.363 15.051 1.00 2.03 O ATOM 406 CB GLU A 27 0.191 5.056 13.440 1.00 1.89 C ATOM 407 CG GLU A 27 1.620 5.497 13.831 1.00 2.81 C ATOM 408 CD GLU A 27 1.965 6.839 13.180 1.00 3.10 C ATOM 409 OE1 GLU A 27 1.139 7.730 13.282 1.00 3.37 O ATOM 410 OE2 GLU A 27 3.038 6.919 12.599 1.00 3.66 O ATOM 0 H GLU A 27 0.797 2.802 12.762 1.00 1.51 H new ATOM 0 HA GLU A 27 0.074 3.990 15.351 1.00 1.74 H new ATOM 0 HB2 GLU A 27 0.154 4.788 12.384 1.00 1.89 H new ATOM 0 HB3 GLU A 27 -0.511 5.877 13.585 1.00 1.89 H new ATOM 0 HG2 GLU A 27 1.697 5.582 14.915 1.00 2.81 H new ATOM 0 HG3 GLU A 27 2.339 4.739 13.519 1.00 2.81 H new ATOM 417 N ARG A 28 -2.211 2.777 13.510 1.00 1.61 N ATOM 418 CA ARG A 28 -3.678 2.506 13.416 1.00 1.66 C ATOM 419 C ARG A 28 -3.971 1.044 13.820 1.00 1.70 C ATOM 420 O ARG A 28 -3.069 0.311 14.158 1.00 2.44 O ATOM 421 CB ARG A 28 -4.090 2.755 11.957 1.00 1.62 C ATOM 422 CG ARG A 28 -5.599 3.001 11.870 1.00 2.01 C ATOM 423 CD ARG A 28 -6.272 1.867 11.095 1.00 3.51 C ATOM 424 NE ARG A 28 -7.698 1.840 11.507 1.00 4.58 N ATOM 425 CZ ARG A 28 -8.630 2.128 10.664 1.00 5.12 C ATOM 426 NH1 ARG A 28 -9.025 1.210 9.829 1.00 6.48 N ATOM 427 NH2 ARG A 28 -9.141 3.321 10.712 1.00 4.87 N ATOM 0 H ARG A 28 -1.634 2.202 12.896 1.00 1.61 H new ATOM 0 HA ARG A 28 -4.241 3.154 14.088 1.00 1.66 H new ATOM 0 HB2 ARG A 28 -3.550 3.615 11.560 1.00 1.62 H new ATOM 0 HB3 ARG A 28 -3.818 1.897 11.343 1.00 1.62 H new ATOM 0 HG2 ARG A 28 -6.023 3.069 12.872 1.00 2.01 H new ATOM 0 HG3 ARG A 28 -5.792 3.954 11.377 1.00 2.01 H new ATOM 0 HD2 ARG A 28 -6.185 2.030 10.021 1.00 3.51 H new ATOM 0 HD3 ARG A 28 -5.791 0.914 11.312 1.00 3.51 H new ATOM 0 HE ARG A 28 -7.943 1.591 12.466 1.00 4.58 H new ATOM 0 HH11 ARG A 28 -8.598 0.284 9.850 1.00 6.48 H new ATOM 0 HH12 ARG A 28 -9.761 1.417 9.154 1.00 6.48 H new ATOM 0 HH21 ARG A 28 -8.803 3.993 11.401 1.00 4.87 H new ATOM 0 HH22 ARG A 28 -9.880 3.586 10.061 1.00 4.87 H new ATOM 441 N ASP A 29 -5.219 0.637 13.758 1.00 1.64 N ATOM 442 CA ASP A 29 -5.587 -0.772 14.145 1.00 1.83 C ATOM 443 C ASP A 29 -6.151 -1.596 12.965 1.00 1.41 C ATOM 444 O ASP A 29 -5.583 -2.601 12.572 1.00 1.94 O ATOM 445 CB ASP A 29 -6.622 -0.739 15.305 1.00 2.44 C ATOM 446 CG ASP A 29 -7.805 0.227 15.062 1.00 2.91 C ATOM 447 OD1 ASP A 29 -7.763 0.952 14.082 1.00 3.61 O ATOM 448 OD2 ASP A 29 -8.684 0.206 15.899 1.00 3.76 O ATOM 0 H ASP A 29 -6.001 1.218 13.456 1.00 1.64 H new ATOM 0 HA ASP A 29 -4.670 -1.266 14.465 1.00 1.83 H new ATOM 0 HB2 ASP A 29 -7.013 -1.745 15.459 1.00 2.44 H new ATOM 0 HB3 ASP A 29 -6.113 -0.451 16.225 1.00 2.44 H new ATOM 453 N ASP A 30 -7.227 -1.153 12.381 1.00 1.15 N ATOM 454 CA ASP A 30 -7.825 -1.928 11.243 1.00 1.10 C ATOM 455 C ASP A 30 -7.045 -1.703 9.920 1.00 1.08 C ATOM 456 O ASP A 30 -7.604 -1.355 8.894 1.00 1.95 O ATOM 457 CB ASP A 30 -9.317 -1.514 11.128 1.00 1.46 C ATOM 458 CG ASP A 30 -9.912 -1.911 9.773 1.00 2.39 C ATOM 459 OD1 ASP A 30 -9.950 -3.105 9.527 1.00 3.00 O ATOM 460 OD2 ASP A 30 -10.262 -0.994 9.041 1.00 3.29 O ATOM 0 H ASP A 30 -7.720 -0.297 12.634 1.00 1.15 H new ATOM 0 HA ASP A 30 -7.756 -2.998 11.437 1.00 1.10 H new ATOM 0 HB2 ASP A 30 -9.888 -1.985 11.928 1.00 1.46 H new ATOM 0 HB3 ASP A 30 -9.407 -0.436 11.263 1.00 1.46 H new ATOM 465 N PHE A 31 -5.750 -1.905 9.955 1.00 0.88 N ATOM 466 CA PHE A 31 -4.941 -1.728 8.710 1.00 0.74 C ATOM 467 C PHE A 31 -3.772 -2.726 8.650 1.00 0.70 C ATOM 468 O PHE A 31 -2.701 -2.487 9.193 1.00 0.76 O ATOM 469 CB PHE A 31 -4.395 -0.294 8.618 1.00 0.71 C ATOM 470 CG PHE A 31 -3.751 -0.096 7.233 1.00 0.66 C ATOM 471 CD1 PHE A 31 -4.531 0.116 6.106 1.00 0.93 C ATOM 472 CD2 PHE A 31 -2.378 -0.176 7.088 1.00 0.51 C ATOM 473 CE1 PHE A 31 -3.943 0.246 4.862 1.00 0.96 C ATOM 474 CE2 PHE A 31 -1.796 -0.047 5.849 1.00 0.53 C ATOM 475 CZ PHE A 31 -2.576 0.163 4.734 1.00 0.72 C ATOM 0 H PHE A 31 -5.223 -2.182 10.783 1.00 0.88 H new ATOM 0 HA PHE A 31 -5.602 -1.919 7.865 1.00 0.74 H new ATOM 0 HB2 PHE A 31 -5.199 0.426 8.767 1.00 0.71 H new ATOM 0 HB3 PHE A 31 -3.661 -0.119 9.404 1.00 0.71 H new ATOM 0 HD1 PHE A 31 -5.605 0.180 6.201 1.00 0.93 H new ATOM 0 HD2 PHE A 31 -1.757 -0.341 7.956 1.00 0.51 H new ATOM 0 HE1 PHE A 31 -4.557 0.413 3.990 1.00 0.96 H new ATOM 0 HE2 PHE A 31 -0.722 -0.111 5.750 1.00 0.53 H new ATOM 0 HZ PHE A 31 -2.116 0.262 3.762 1.00 0.72 H new ATOM 485 N GLN A 32 -4.013 -3.842 8.028 1.00 0.79 N ATOM 486 CA GLN A 32 -2.949 -4.862 7.871 1.00 0.77 C ATOM 487 C GLN A 32 -2.526 -4.754 6.413 1.00 0.79 C ATOM 488 O GLN A 32 -3.354 -4.789 5.525 1.00 1.44 O ATOM 489 CB GLN A 32 -3.503 -6.269 8.142 1.00 0.89 C ATOM 490 CG GLN A 32 -3.823 -6.466 9.635 1.00 1.19 C ATOM 491 CD GLN A 32 -4.797 -5.392 10.132 1.00 2.18 C ATOM 492 OE1 GLN A 32 -5.808 -5.110 9.504 1.00 3.31 O ATOM 493 NE2 GLN A 32 -4.515 -4.769 11.242 1.00 3.20 N ATOM 0 H GLN A 32 -4.913 -4.092 7.618 1.00 0.79 H new ATOM 0 HA GLN A 32 -2.125 -4.701 8.566 1.00 0.77 H new ATOM 0 HB2 GLN A 32 -4.405 -6.427 7.551 1.00 0.89 H new ATOM 0 HB3 GLN A 32 -2.777 -7.016 7.822 1.00 0.89 H new ATOM 0 HG2 GLN A 32 -4.255 -7.455 9.791 1.00 1.19 H new ATOM 0 HG3 GLN A 32 -2.902 -6.425 10.217 1.00 1.19 H new ATOM 0 HE21 GLN A 32 -3.670 -5.009 11.761 1.00 3.20 H new ATOM 0 HE22 GLN A 32 -5.139 -4.042 11.591 1.00 3.20 H new ATOM 502 N TYR A 33 -1.270 -4.588 6.174 1.00 0.49 N ATOM 503 CA TYR A 33 -0.820 -4.460 4.763 1.00 0.48 C ATOM 504 C TYR A 33 0.286 -5.462 4.490 1.00 0.51 C ATOM 505 O TYR A 33 0.951 -5.911 5.403 1.00 0.63 O ATOM 506 CB TYR A 33 -0.302 -3.029 4.537 1.00 0.59 C ATOM 507 CG TYR A 33 1.186 -2.935 4.898 1.00 0.61 C ATOM 508 CD1 TYR A 33 2.145 -3.284 3.966 1.00 0.85 C ATOM 509 CD2 TYR A 33 1.591 -2.549 6.159 1.00 0.75 C ATOM 510 CE1 TYR A 33 3.478 -3.253 4.289 1.00 1.07 C ATOM 511 CE2 TYR A 33 2.929 -2.524 6.480 1.00 1.02 C ATOM 512 CZ TYR A 33 3.877 -2.879 5.545 1.00 1.13 C ATOM 513 OH TYR A 33 5.206 -2.898 5.868 1.00 1.48 O ATOM 0 H TYR A 33 -0.536 -4.535 6.880 1.00 0.49 H new ATOM 0 HA TYR A 33 -1.650 -4.660 4.086 1.00 0.48 H new ATOM 0 HB2 TYR A 33 -0.449 -2.743 3.496 1.00 0.59 H new ATOM 0 HB3 TYR A 33 -0.875 -2.328 5.144 1.00 0.59 H new ATOM 0 HD1 TYR A 33 1.842 -3.584 2.974 1.00 0.85 H new ATOM 0 HD2 TYR A 33 0.855 -2.265 6.897 1.00 0.75 H new ATOM 0 HE1 TYR A 33 4.217 -3.525 3.549 1.00 1.07 H new ATOM 0 HE2 TYR A 33 3.238 -2.224 7.471 1.00 1.02 H new ATOM 0 HH TYR A 33 5.305 -2.935 6.842 1.00 1.48 H new ATOM 523 N GLN A 34 0.453 -5.778 3.242 1.00 0.49 N ATOM 524 CA GLN A 34 1.527 -6.720 2.849 1.00 0.56 C ATOM 525 C GLN A 34 2.307 -6.108 1.686 1.00 0.55 C ATOM 526 O GLN A 34 1.732 -5.495 0.790 1.00 0.52 O ATOM 527 CB GLN A 34 0.905 -8.070 2.445 1.00 0.60 C ATOM 528 CG GLN A 34 2.008 -9.085 2.085 1.00 1.09 C ATOM 529 CD GLN A 34 3.016 -9.214 3.233 1.00 2.56 C ATOM 530 OE1 GLN A 34 3.904 -8.401 3.379 1.00 3.79 O ATOM 531 NE2 GLN A 34 2.910 -10.201 4.072 1.00 3.45 N ATOM 0 H GLN A 34 -0.113 -5.421 2.472 1.00 0.49 H new ATOM 0 HA GLN A 34 2.207 -6.896 3.683 1.00 0.56 H new ATOM 0 HB2 GLN A 34 0.299 -8.458 3.264 1.00 0.60 H new ATOM 0 HB3 GLN A 34 0.239 -7.930 1.594 1.00 0.60 H new ATOM 0 HG2 GLN A 34 1.561 -10.057 1.875 1.00 1.09 H new ATOM 0 HG3 GLN A 34 2.521 -8.767 1.177 1.00 1.09 H new ATOM 0 HE21 GLN A 34 2.167 -10.890 3.958 1.00 3.45 H new ATOM 0 HE22 GLN A 34 3.570 -10.287 4.845 1.00 3.45 H new ATOM 540 N TYR A 35 3.596 -6.285 1.717 1.00 0.72 N ATOM 541 CA TYR A 35 4.423 -5.721 0.626 1.00 0.76 C ATOM 542 C TYR A 35 4.741 -6.842 -0.352 1.00 0.72 C ATOM 543 O TYR A 35 5.159 -7.920 0.032 1.00 0.93 O ATOM 544 CB TYR A 35 5.705 -5.118 1.216 1.00 1.04 C ATOM 545 CG TYR A 35 6.660 -4.733 0.081 1.00 0.80 C ATOM 546 CD1 TYR A 35 6.408 -3.632 -0.715 1.00 1.01 C ATOM 547 CD2 TYR A 35 7.789 -5.488 -0.166 1.00 1.19 C ATOM 548 CE1 TYR A 35 7.268 -3.294 -1.740 1.00 1.03 C ATOM 549 CE2 TYR A 35 8.649 -5.145 -1.184 1.00 1.26 C ATOM 550 CZ TYR A 35 8.398 -4.044 -1.980 1.00 0.92 C ATOM 551 OH TYR A 35 9.281 -3.708 -2.979 1.00 1.22 O ATOM 0 H TYR A 35 4.105 -6.790 2.442 1.00 0.72 H new ATOM 0 HA TYR A 35 3.891 -4.927 0.102 1.00 0.76 H new ATOM 0 HB2 TYR A 35 5.464 -4.240 1.816 1.00 1.04 H new ATOM 0 HB3 TYR A 35 6.185 -5.836 1.881 1.00 1.04 H new ATOM 0 HD1 TYR A 35 5.530 -3.030 -0.533 1.00 1.01 H new ATOM 0 HD2 TYR A 35 7.999 -6.354 0.444 1.00 1.19 H new ATOM 0 HE1 TYR A 35 7.053 -2.435 -2.359 1.00 1.03 H new ATOM 0 HE2 TYR A 35 9.530 -5.743 -1.363 1.00 1.26 H new ATOM 0 HH TYR A 35 9.974 -4.397 -3.048 1.00 1.22 H new ATOM 561 N VAL A 36 4.519 -6.554 -1.597 1.00 0.58 N ATOM 562 CA VAL A 36 4.758 -7.538 -2.672 1.00 0.59 C ATOM 563 C VAL A 36 5.850 -7.003 -3.601 1.00 0.65 C ATOM 564 O VAL A 36 5.951 -5.808 -3.827 1.00 0.71 O ATOM 565 CB VAL A 36 3.399 -7.720 -3.392 1.00 0.50 C ATOM 566 CG1 VAL A 36 3.573 -8.000 -4.891 1.00 0.54 C ATOM 567 CG2 VAL A 36 2.667 -8.909 -2.763 1.00 0.54 C ATOM 0 H VAL A 36 4.172 -5.651 -1.920 1.00 0.58 H new ATOM 0 HA VAL A 36 5.108 -8.502 -2.303 1.00 0.59 H new ATOM 0 HB VAL A 36 2.835 -6.794 -3.281 1.00 0.50 H new ATOM 0 HG11 VAL A 36 2.594 -8.121 -5.355 1.00 0.54 H new ATOM 0 HG12 VAL A 36 4.096 -7.166 -5.359 1.00 0.54 H new ATOM 0 HG13 VAL A 36 4.153 -8.913 -5.026 1.00 0.54 H new ATOM 0 HG21 VAL A 36 1.707 -9.050 -3.260 1.00 0.54 H new ATOM 0 HG22 VAL A 36 3.270 -9.810 -2.877 1.00 0.54 H new ATOM 0 HG23 VAL A 36 2.502 -8.715 -1.703 1.00 0.54 H new ATOM 577 N ASP A 37 6.641 -7.906 -4.108 1.00 0.67 N ATOM 578 CA ASP A 37 7.749 -7.540 -5.036 1.00 0.74 C ATOM 579 C ASP A 37 7.454 -8.241 -6.358 1.00 0.73 C ATOM 580 O ASP A 37 7.442 -9.463 -6.430 1.00 0.99 O ATOM 581 CB ASP A 37 9.082 -8.048 -4.471 1.00 0.85 C ATOM 582 CG ASP A 37 10.248 -7.420 -5.227 1.00 1.28 C ATOM 583 OD1 ASP A 37 10.114 -7.265 -6.431 1.00 1.87 O ATOM 584 OD2 ASP A 37 11.230 -7.150 -4.561 1.00 2.66 O ATOM 0 H ASP A 37 6.565 -8.905 -3.914 1.00 0.67 H new ATOM 0 HA ASP A 37 7.820 -6.460 -5.165 1.00 0.74 H new ATOM 0 HB2 ASP A 37 9.153 -7.804 -3.411 1.00 0.85 H new ATOM 0 HB3 ASP A 37 9.129 -9.134 -4.552 1.00 0.85 H new ATOM 589 N ILE A 38 7.236 -7.481 -7.387 1.00 0.72 N ATOM 590 CA ILE A 38 6.909 -8.128 -8.685 1.00 0.75 C ATOM 591 C ILE A 38 7.926 -9.220 -9.070 1.00 0.87 C ATOM 592 O ILE A 38 7.536 -10.186 -9.701 1.00 1.04 O ATOM 593 CB ILE A 38 6.796 -7.066 -9.798 1.00 0.80 C ATOM 594 CG1 ILE A 38 8.130 -6.347 -10.002 1.00 0.98 C ATOM 595 CG2 ILE A 38 5.718 -6.033 -9.405 1.00 0.81 C ATOM 596 CD1 ILE A 38 8.356 -6.138 -11.505 1.00 1.32 C ATOM 0 H ILE A 38 7.268 -6.462 -7.391 1.00 0.72 H new ATOM 0 HA ILE A 38 5.945 -8.624 -8.568 1.00 0.75 H new ATOM 0 HB ILE A 38 6.523 -7.564 -10.728 1.00 0.80 H new ATOM 0 HG12 ILE A 38 8.124 -5.388 -9.485 1.00 0.98 H new ATOM 0 HG13 ILE A 38 8.944 -6.934 -9.576 1.00 0.98 H new ATOM 0 HG21 ILE A 38 5.633 -5.279 -10.188 1.00 0.81 H new ATOM 0 HG22 ILE A 38 4.759 -6.537 -9.281 1.00 0.81 H new ATOM 0 HG23 ILE A 38 5.999 -5.552 -8.468 1.00 0.81 H new ATOM 0 HD11 ILE A 38 9.305 -5.626 -11.662 1.00 1.32 H new ATOM 0 HD12 ILE A 38 8.378 -7.105 -12.008 1.00 1.32 H new ATOM 0 HD13 ILE A 38 7.546 -5.535 -11.914 1.00 1.32 H new ATOM 608 N ARG A 39 9.164 -9.108 -8.617 1.00 0.92 N ATOM 609 CA ARG A 39 10.185 -10.150 -9.007 1.00 1.07 C ATOM 610 C ARG A 39 10.171 -11.382 -8.086 1.00 1.17 C ATOM 611 O ARG A 39 10.834 -12.361 -8.374 1.00 1.59 O ATOM 612 CB ARG A 39 11.592 -9.524 -8.970 1.00 1.18 C ATOM 613 CG ARG A 39 12.102 -9.424 -7.518 1.00 2.70 C ATOM 614 CD ARG A 39 13.320 -8.490 -7.439 1.00 3.42 C ATOM 615 NE ARG A 39 13.192 -7.620 -6.225 1.00 4.60 N ATOM 616 CZ ARG A 39 14.138 -7.588 -5.330 1.00 5.33 C ATOM 617 NH1 ARG A 39 15.352 -7.353 -5.728 1.00 5.94 N ATOM 618 NH2 ARG A 39 13.824 -7.795 -4.088 1.00 6.22 N ATOM 0 H ARG A 39 9.504 -8.362 -8.011 1.00 0.92 H new ATOM 0 HA ARG A 39 9.925 -10.487 -10.011 1.00 1.07 H new ATOM 0 HB2 ARG A 39 12.280 -10.127 -9.562 1.00 1.18 H new ATOM 0 HB3 ARG A 39 11.567 -8.532 -9.422 1.00 1.18 H new ATOM 0 HG2 ARG A 39 11.307 -9.051 -6.872 1.00 2.70 H new ATOM 0 HG3 ARG A 39 12.371 -10.415 -7.152 1.00 2.70 H new ATOM 0 HD2 ARG A 39 14.239 -9.074 -7.388 1.00 3.42 H new ATOM 0 HD3 ARG A 39 13.382 -7.876 -8.337 1.00 3.42 H new ATOM 0 HE ARG A 39 12.357 -7.048 -6.099 1.00 4.60 H new ATOM 0 HH11 ARG A 39 15.543 -7.200 -6.718 1.00 5.94 H new ATOM 0 HH12 ARG A 39 16.114 -7.322 -5.050 1.00 5.94 H new ATOM 0 HH21 ARG A 39 12.854 -7.978 -3.831 1.00 6.22 H new ATOM 0 HH22 ARG A 39 14.547 -7.775 -3.369 1.00 6.22 H new ATOM 632 N ALA A 40 9.439 -11.326 -7.007 1.00 1.04 N ATOM 633 CA ALA A 40 9.398 -12.501 -6.088 1.00 1.20 C ATOM 634 C ALA A 40 8.209 -13.387 -6.469 1.00 1.26 C ATOM 635 O ALA A 40 8.301 -14.602 -6.421 1.00 1.47 O ATOM 636 CB ALA A 40 9.258 -12.005 -4.644 1.00 1.26 C ATOM 0 H ALA A 40 8.873 -10.527 -6.723 1.00 1.04 H new ATOM 0 HA ALA A 40 10.316 -13.082 -6.172 1.00 1.20 H new ATOM 0 HB1 ALA A 40 9.227 -12.859 -3.967 1.00 1.26 H new ATOM 0 HB2 ALA A 40 10.110 -11.373 -4.392 1.00 1.26 H new ATOM 0 HB3 ALA A 40 8.337 -11.430 -4.544 1.00 1.26 H new ATOM 642 N GLU A 41 7.124 -12.752 -6.846 1.00 1.13 N ATOM 643 CA GLU A 41 5.907 -13.526 -7.255 1.00 1.28 C ATOM 644 C GLU A 41 5.964 -13.886 -8.755 1.00 1.30 C ATOM 645 O GLU A 41 5.532 -14.956 -9.147 1.00 1.57 O ATOM 646 CB GLU A 41 4.642 -12.696 -6.954 1.00 1.28 C ATOM 647 CG GLU A 41 4.362 -12.704 -5.434 1.00 1.64 C ATOM 648 CD GLU A 41 3.048 -11.968 -5.094 1.00 1.57 C ATOM 649 OE1 GLU A 41 2.420 -11.470 -6.021 1.00 2.56 O ATOM 650 OE2 GLU A 41 2.739 -11.953 -3.912 1.00 2.49 O ATOM 0 H GLU A 41 7.028 -11.737 -6.888 1.00 1.13 H new ATOM 0 HA GLU A 41 5.875 -14.455 -6.685 1.00 1.28 H new ATOM 0 HB2 GLU A 41 4.776 -11.672 -7.303 1.00 1.28 H new ATOM 0 HB3 GLU A 41 3.789 -13.108 -7.493 1.00 1.28 H new ATOM 0 HG2 GLU A 41 4.305 -13.733 -5.079 1.00 1.64 H new ATOM 0 HG3 GLU A 41 5.191 -12.231 -4.908 1.00 1.64 H new ATOM 657 N GLY A 42 6.472 -12.987 -9.569 1.00 1.17 N ATOM 658 CA GLY A 42 6.566 -13.280 -11.042 1.00 1.25 C ATOM 659 C GLY A 42 5.589 -12.400 -11.815 1.00 1.28 C ATOM 660 O GLY A 42 4.830 -12.874 -12.639 1.00 1.42 O ATOM 0 H GLY A 42 6.822 -12.073 -9.283 1.00 1.17 H new ATOM 0 HA2 GLY A 42 7.583 -13.102 -11.392 1.00 1.25 H new ATOM 0 HA3 GLY A 42 6.345 -14.331 -11.226 1.00 1.25 H new ATOM 664 N ILE A 43 5.677 -11.133 -11.560 1.00 1.21 N ATOM 665 CA ILE A 43 4.772 -10.160 -12.217 1.00 1.30 C ATOM 666 C ILE A 43 5.583 -9.277 -13.174 1.00 1.38 C ATOM 667 O ILE A 43 6.667 -8.827 -12.826 1.00 1.45 O ATOM 668 CB ILE A 43 4.149 -9.311 -11.096 1.00 1.32 C ATOM 669 CG1 ILE A 43 3.437 -10.244 -10.089 1.00 1.32 C ATOM 670 CG2 ILE A 43 3.137 -8.324 -11.687 1.00 1.49 C ATOM 671 CD1 ILE A 43 2.920 -9.437 -8.888 1.00 1.60 C ATOM 0 H ILE A 43 6.349 -10.722 -10.913 1.00 1.21 H new ATOM 0 HA ILE A 43 3.995 -10.659 -12.797 1.00 1.30 H new ATOM 0 HB ILE A 43 4.934 -8.751 -10.588 1.00 1.32 H new ATOM 0 HG12 ILE A 43 2.607 -10.753 -10.579 1.00 1.32 H new ATOM 0 HG13 ILE A 43 4.127 -11.016 -9.747 1.00 1.32 H new ATOM 0 HG21 ILE A 43 2.701 -7.727 -10.886 1.00 1.49 H new ATOM 0 HG22 ILE A 43 3.641 -7.667 -12.396 1.00 1.49 H new ATOM 0 HG23 ILE A 43 2.348 -8.875 -12.200 1.00 1.49 H new ATOM 0 HD11 ILE A 43 2.421 -10.107 -8.187 1.00 1.60 H new ATOM 0 HD12 ILE A 43 3.758 -8.949 -8.390 1.00 1.60 H new ATOM 0 HD13 ILE A 43 2.214 -8.682 -9.234 1.00 1.60 H new ATOM 683 N THR A 44 5.054 -9.033 -14.343 1.00 1.50 N ATOM 684 CA THR A 44 5.802 -8.169 -15.301 1.00 1.68 C ATOM 685 C THR A 44 5.129 -6.786 -15.285 1.00 1.78 C ATOM 686 O THR A 44 5.360 -5.999 -14.384 1.00 2.67 O ATOM 687 CB THR A 44 5.786 -8.827 -16.699 1.00 1.86 C ATOM 688 OG1 THR A 44 4.432 -8.907 -17.139 1.00 1.87 O ATOM 689 CG2 THR A 44 6.246 -10.279 -16.603 1.00 1.94 C ATOM 0 H THR A 44 4.155 -9.386 -14.671 1.00 1.50 H new ATOM 0 HA THR A 44 6.849 -8.052 -15.023 1.00 1.68 H new ATOM 0 HB THR A 44 6.426 -8.243 -17.360 1.00 1.86 H new ATOM 0 HG1 THR A 44 3.935 -9.519 -16.557 1.00 1.87 H new ATOM 0 HG21 THR A 44 6.230 -10.732 -17.594 1.00 1.94 H new ATOM 0 HG22 THR A 44 7.260 -10.314 -16.204 1.00 1.94 H new ATOM 0 HG23 THR A 44 5.577 -10.830 -15.942 1.00 1.94 H new ATOM 697 N LYS A 45 4.332 -6.519 -16.270 1.00 1.69 N ATOM 698 CA LYS A 45 3.585 -5.236 -16.330 1.00 1.84 C ATOM 699 C LYS A 45 2.187 -5.599 -16.823 1.00 2.05 C ATOM 700 O LYS A 45 1.201 -5.181 -16.244 1.00 2.49 O ATOM 701 CB LYS A 45 4.296 -4.215 -17.236 1.00 2.12 C ATOM 702 CG LYS A 45 4.690 -4.846 -18.570 1.00 3.52 C ATOM 703 CD LYS A 45 5.593 -3.886 -19.356 1.00 3.94 C ATOM 704 CE LYS A 45 6.047 -4.586 -20.642 1.00 5.42 C ATOM 705 NZ LYS A 45 4.863 -5.077 -21.398 1.00 6.44 N ATOM 0 H LYS A 45 4.161 -7.147 -17.055 1.00 1.69 H new ATOM 0 HA LYS A 45 3.531 -4.747 -15.357 1.00 1.84 H new ATOM 0 HB2 LYS A 45 3.641 -3.362 -17.413 1.00 2.12 H new ATOM 0 HB3 LYS A 45 5.185 -3.835 -16.733 1.00 2.12 H new ATOM 0 HG2 LYS A 45 5.210 -5.788 -18.397 1.00 3.52 H new ATOM 0 HG3 LYS A 45 3.797 -5.077 -19.151 1.00 3.52 H new ATOM 0 HD2 LYS A 45 5.054 -2.969 -19.594 1.00 3.94 H new ATOM 0 HD3 LYS A 45 6.457 -3.601 -18.755 1.00 3.94 H new ATOM 0 HE2 LYS A 45 6.622 -3.895 -21.259 1.00 5.42 H new ATOM 0 HE3 LYS A 45 6.705 -5.420 -20.399 1.00 5.42 H new ATOM 0 HZ1 LYS A 45 4.988 -4.872 -22.410 1.00 6.44 H new ATOM 0 HZ2 LYS A 45 4.765 -6.103 -21.262 1.00 6.44 H new ATOM 0 HZ3 LYS A 45 4.007 -4.599 -21.051 1.00 6.44 H new ATOM 719 N GLU A 46 2.131 -6.394 -17.873 1.00 2.01 N ATOM 720 CA GLU A 46 0.802 -6.844 -18.396 1.00 2.27 C ATOM 721 C GLU A 46 -0.047 -7.294 -17.206 1.00 2.14 C ATOM 722 O GLU A 46 -1.168 -6.856 -17.038 1.00 2.29 O ATOM 723 CB GLU A 46 0.997 -8.031 -19.362 1.00 2.53 C ATOM 724 CG GLU A 46 1.356 -7.532 -20.774 1.00 2.72 C ATOM 725 CD GLU A 46 2.542 -6.581 -20.713 1.00 2.59 C ATOM 726 OE1 GLU A 46 3.605 -7.050 -20.337 1.00 2.84 O ATOM 727 OE2 GLU A 46 2.325 -5.427 -21.033 1.00 3.52 O ATOM 0 H GLU A 46 2.942 -6.745 -18.383 1.00 2.01 H new ATOM 0 HA GLU A 46 0.313 -6.030 -18.931 1.00 2.27 H new ATOM 0 HB2 GLU A 46 1.787 -8.683 -18.990 1.00 2.53 H new ATOM 0 HB3 GLU A 46 0.085 -8.627 -19.403 1.00 2.53 H new ATOM 0 HG2 GLU A 46 1.594 -8.379 -21.417 1.00 2.72 H new ATOM 0 HG3 GLU A 46 0.498 -7.026 -21.217 1.00 2.72 H new ATOM 734 N ASP A 47 0.533 -8.177 -16.417 1.00 1.98 N ATOM 735 CA ASP A 47 -0.151 -8.718 -15.194 1.00 2.07 C ATOM 736 C ASP A 47 -0.819 -7.615 -14.393 1.00 1.87 C ATOM 737 O ASP A 47 -2.007 -7.653 -14.106 1.00 2.09 O ATOM 738 CB ASP A 47 0.891 -9.362 -14.283 1.00 2.01 C ATOM 739 CG ASP A 47 1.570 -10.503 -15.012 1.00 3.12 C ATOM 740 OD1 ASP A 47 0.933 -11.537 -15.092 1.00 3.76 O ATOM 741 OD2 ASP A 47 2.678 -10.259 -15.459 1.00 4.35 O ATOM 0 H ASP A 47 1.469 -8.551 -16.574 1.00 1.98 H new ATOM 0 HA ASP A 47 -0.902 -9.434 -15.528 1.00 2.07 H new ATOM 0 HB2 ASP A 47 1.630 -8.621 -13.979 1.00 2.01 H new ATOM 0 HB3 ASP A 47 0.416 -9.730 -13.374 1.00 2.01 H new ATOM 746 N LEU A 48 -0.007 -6.668 -14.015 1.00 1.52 N ATOM 747 CA LEU A 48 -0.530 -5.538 -13.209 1.00 1.42 C ATOM 748 C LEU A 48 -1.677 -4.861 -13.933 1.00 1.64 C ATOM 749 O LEU A 48 -2.760 -4.742 -13.378 1.00 1.86 O ATOM 750 CB LEU A 48 0.592 -4.535 -12.949 1.00 1.30 C ATOM 751 CG LEU A 48 1.586 -5.137 -11.949 1.00 1.16 C ATOM 752 CD1 LEU A 48 2.849 -4.272 -11.911 1.00 1.28 C ATOM 753 CD2 LEU A 48 0.945 -5.162 -10.551 1.00 1.28 C ATOM 0 H LEU A 48 0.990 -6.630 -14.229 1.00 1.52 H new ATOM 0 HA LEU A 48 -0.900 -5.920 -12.257 1.00 1.42 H new ATOM 0 HB2 LEU A 48 1.100 -4.290 -13.882 1.00 1.30 H new ATOM 0 HB3 LEU A 48 0.181 -3.605 -12.556 1.00 1.30 H new ATOM 0 HG LEU A 48 1.845 -6.151 -12.252 1.00 1.16 H new ATOM 0 HD11 LEU A 48 3.559 -4.696 -11.201 1.00 1.28 H new ATOM 0 HD12 LEU A 48 3.300 -4.243 -12.903 1.00 1.28 H new ATOM 0 HD13 LEU A 48 2.588 -3.260 -11.602 1.00 1.28 H new ATOM 0 HD21 LEU A 48 1.648 -5.589 -9.836 1.00 1.28 H new ATOM 0 HD22 LEU A 48 0.692 -4.146 -10.248 1.00 1.28 H new ATOM 0 HD23 LEU A 48 0.040 -5.769 -10.577 1.00 1.28 H new ATOM 765 N GLN A 49 -1.435 -4.470 -15.155 1.00 1.71 N ATOM 766 CA GLN A 49 -2.516 -3.796 -15.924 1.00 1.98 C ATOM 767 C GLN A 49 -3.780 -4.652 -15.861 1.00 2.15 C ATOM 768 O GLN A 49 -4.851 -4.139 -15.631 1.00 2.29 O ATOM 769 CB GLN A 49 -2.076 -3.585 -17.373 1.00 2.18 C ATOM 770 CG GLN A 49 -0.880 -2.623 -17.393 1.00 2.46 C ATOM 771 CD GLN A 49 -0.608 -2.203 -18.835 1.00 2.99 C ATOM 772 OE1 GLN A 49 -0.147 -2.979 -19.644 1.00 3.86 O ATOM 773 NE2 GLN A 49 -0.901 -1.001 -19.209 1.00 3.52 N ATOM 0 H GLN A 49 -0.549 -4.586 -15.647 1.00 1.71 H new ATOM 0 HA GLN A 49 -2.725 -2.819 -15.489 1.00 1.98 H new ATOM 0 HB2 GLN A 49 -1.802 -4.537 -17.826 1.00 2.18 H new ATOM 0 HB3 GLN A 49 -2.898 -3.177 -17.961 1.00 2.18 H new ATOM 0 HG2 GLN A 49 -1.090 -1.748 -16.779 1.00 2.46 H new ATOM 0 HG3 GLN A 49 -0.000 -3.107 -16.969 1.00 2.46 H new ATOM 0 HE21 GLN A 49 -1.290 -0.338 -18.538 1.00 3.52 H new ATOM 0 HE22 GLN A 49 -0.744 -0.715 -20.175 1.00 3.52 H new ATOM 782 N GLN A 50 -3.629 -5.928 -16.098 1.00 2.22 N ATOM 783 CA GLN A 50 -4.802 -6.839 -16.018 1.00 2.47 C ATOM 784 C GLN A 50 -5.507 -6.628 -14.673 1.00 2.19 C ATOM 785 O GLN A 50 -6.709 -6.520 -14.599 1.00 2.32 O ATOM 786 CB GLN A 50 -4.277 -8.274 -16.155 1.00 2.72 C ATOM 787 CG GLN A 50 -5.366 -9.308 -15.841 1.00 4.03 C ATOM 788 CD GLN A 50 -5.499 -9.555 -14.324 1.00 5.19 C ATOM 789 OE1 GLN A 50 -4.523 -9.255 -13.510 1.00 6.03 O flip ATOM 790 NE2 GLN A 50 -6.501 -10.042 -13.855 1.00 5.97 N flip ATOM 0 H GLN A 50 -2.746 -6.376 -16.343 1.00 2.22 H new ATOM 0 HA GLN A 50 -5.525 -6.639 -16.809 1.00 2.47 H new ATOM 0 HB2 GLN A 50 -3.907 -8.431 -17.168 1.00 2.72 H new ATOM 0 HB3 GLN A 50 -3.432 -8.419 -15.481 1.00 2.72 H new ATOM 0 HG2 GLN A 50 -6.321 -8.963 -16.238 1.00 4.03 H new ATOM 0 HG3 GLN A 50 -5.132 -10.247 -16.343 1.00 4.03 H new ATOM 0 HE21 GLN A 50 -7.282 -10.288 -14.464 1.00 5.97 H new ATOM 0 HE22 GLN A 50 -6.566 -10.207 -12.851 1.00 5.97 H new ATOM 799 N LYS A 51 -4.714 -6.564 -13.644 1.00 1.86 N ATOM 800 CA LYS A 51 -5.265 -6.362 -12.264 1.00 1.68 C ATOM 801 C LYS A 51 -5.880 -4.966 -12.047 1.00 1.51 C ATOM 802 O LYS A 51 -6.341 -4.695 -10.956 1.00 1.43 O ATOM 803 CB LYS A 51 -4.122 -6.534 -11.240 1.00 1.62 C ATOM 804 CG LYS A 51 -4.221 -7.879 -10.498 1.00 2.36 C ATOM 805 CD LYS A 51 -4.056 -7.654 -8.981 1.00 2.56 C ATOM 806 CE LYS A 51 -5.419 -7.357 -8.332 1.00 3.42 C ATOM 807 NZ LYS A 51 -6.188 -6.351 -9.122 1.00 4.03 N ATOM 0 H LYS A 51 -3.698 -6.643 -13.693 1.00 1.86 H new ATOM 0 HA LYS A 51 -6.057 -7.100 -12.134 1.00 1.68 H new ATOM 0 HB2 LYS A 51 -3.162 -6.471 -11.752 1.00 1.62 H new ATOM 0 HB3 LYS A 51 -4.153 -5.717 -10.519 1.00 1.62 H new ATOM 0 HG2 LYS A 51 -5.184 -8.347 -10.703 1.00 2.36 H new ATOM 0 HG3 LYS A 51 -3.452 -8.561 -10.859 1.00 2.36 H new ATOM 0 HD2 LYS A 51 -3.612 -8.537 -8.522 1.00 2.56 H new ATOM 0 HD3 LYS A 51 -3.372 -6.824 -8.802 1.00 2.56 H new ATOM 0 HE2 LYS A 51 -5.995 -8.279 -8.254 1.00 3.42 H new ATOM 0 HE3 LYS A 51 -5.268 -6.988 -7.317 1.00 3.42 H new ATOM 0 HZ1 LYS A 51 -7.055 -6.096 -8.608 1.00 4.03 H new ATOM 0 HZ2 LYS A 51 -5.606 -5.501 -9.262 1.00 4.03 H new ATOM 0 HZ3 LYS A 51 -6.439 -6.755 -10.047 1.00 4.03 H new ATOM 821 N ALA A 52 -5.888 -4.120 -13.033 1.00 1.86 N ATOM 822 CA ALA A 52 -6.465 -2.753 -12.812 1.00 2.15 C ATOM 823 C ALA A 52 -7.479 -2.370 -13.892 1.00 2.49 C ATOM 824 O ALA A 52 -8.526 -1.826 -13.597 1.00 2.83 O ATOM 825 CB ALA A 52 -5.320 -1.752 -12.825 1.00 2.12 C ATOM 0 H ALA A 52 -5.529 -4.302 -13.970 1.00 1.86 H new ATOM 0 HA ALA A 52 -6.991 -2.750 -11.857 1.00 2.15 H new ATOM 0 HB1 ALA A 52 -5.713 -0.748 -12.666 1.00 2.12 H new ATOM 0 HB2 ALA A 52 -4.615 -1.996 -12.030 1.00 2.12 H new ATOM 0 HB3 ALA A 52 -4.811 -1.794 -13.788 1.00 2.12 H new ATOM 831 N GLY A 53 -7.124 -2.635 -15.117 1.00 2.57 N ATOM 832 CA GLY A 53 -8.028 -2.294 -16.252 1.00 3.01 C ATOM 833 C GLY A 53 -7.261 -1.512 -17.318 1.00 3.68 C ATOM 834 O GLY A 53 -7.191 -1.934 -18.453 1.00 4.76 O ATOM 0 H GLY A 53 -6.243 -3.075 -15.383 1.00 2.57 H new ATOM 0 HA2 GLY A 53 -8.441 -3.205 -16.685 1.00 3.01 H new ATOM 0 HA3 GLY A 53 -8.870 -1.703 -15.892 1.00 3.01 H new ATOM 838 N LYS A 54 -6.704 -0.382 -16.944 1.00 3.42 N ATOM 839 CA LYS A 54 -5.937 0.427 -17.953 1.00 4.15 C ATOM 840 C LYS A 54 -5.050 1.514 -17.302 1.00 3.04 C ATOM 841 O LYS A 54 -5.246 2.694 -17.543 1.00 3.69 O ATOM 842 CB LYS A 54 -6.939 1.087 -18.921 1.00 6.15 C ATOM 843 CG LYS A 54 -8.015 1.851 -18.133 1.00 6.51 C ATOM 844 CD LYS A 54 -8.948 2.564 -19.118 1.00 8.40 C ATOM 845 CE LYS A 54 -10.011 3.334 -18.330 1.00 9.23 C ATOM 846 NZ LYS A 54 -10.958 4.023 -19.258 1.00 11.28 N ATOM 0 H LYS A 54 -6.744 0.011 -16.003 1.00 3.42 H new ATOM 0 HA LYS A 54 -5.267 -0.250 -18.483 1.00 4.15 H new ATOM 0 HB2 LYS A 54 -6.414 1.770 -19.589 1.00 6.15 H new ATOM 0 HB3 LYS A 54 -7.407 0.326 -19.546 1.00 6.15 H new ATOM 0 HG2 LYS A 54 -8.584 1.162 -17.508 1.00 6.51 H new ATOM 0 HG3 LYS A 54 -7.549 2.576 -17.466 1.00 6.51 H new ATOM 0 HD2 LYS A 54 -8.379 3.247 -19.749 1.00 8.40 H new ATOM 0 HD3 LYS A 54 -9.422 1.839 -19.780 1.00 8.40 H new ATOM 0 HE2 LYS A 54 -10.560 2.649 -17.684 1.00 9.23 H new ATOM 0 HE3 LYS A 54 -9.531 4.067 -17.682 1.00 9.23 H new ATOM 0 HZ1 LYS A 54 -11.671 4.540 -18.705 1.00 11.28 H new ATOM 0 HZ2 LYS A 54 -10.433 4.692 -19.857 1.00 11.28 H new ATOM 0 HZ3 LYS A 54 -11.430 3.318 -19.859 1.00 11.28 H new ATOM 860 N PRO A 55 -4.080 1.124 -16.501 1.00 3.23 N ATOM 861 CA PRO A 55 -3.087 2.087 -15.976 1.00 3.34 C ATOM 862 C PRO A 55 -1.798 2.096 -16.808 1.00 2.81 C ATOM 863 O PRO A 55 -1.495 1.143 -17.503 1.00 3.72 O ATOM 864 CB PRO A 55 -2.784 1.569 -14.569 1.00 5.51 C ATOM 865 CG PRO A 55 -3.412 0.156 -14.462 1.00 6.44 C ATOM 866 CD PRO A 55 -3.965 -0.199 -15.853 1.00 5.13 C ATOM 0 HA PRO A 55 -3.468 3.108 -16.000 1.00 3.34 H new ATOM 0 HB2 PRO A 55 -1.709 1.527 -14.397 1.00 5.51 H new ATOM 0 HB3 PRO A 55 -3.202 2.235 -13.814 1.00 5.51 H new ATOM 0 HG2 PRO A 55 -2.667 -0.574 -14.146 1.00 6.44 H new ATOM 0 HG3 PRO A 55 -4.207 0.143 -13.716 1.00 6.44 H new ATOM 0 HD2 PRO A 55 -3.293 -0.861 -16.399 1.00 5.13 H new ATOM 0 HD3 PRO A 55 -4.929 -0.704 -15.789 1.00 5.13 H new ATOM 874 N VAL A 56 -1.067 3.169 -16.681 1.00 2.49 N ATOM 875 CA VAL A 56 0.233 3.326 -17.402 1.00 2.67 C ATOM 876 C VAL A 56 1.369 3.325 -16.371 1.00 2.46 C ATOM 877 O VAL A 56 2.524 3.085 -16.681 1.00 3.37 O ATOM 878 CB VAL A 56 0.223 4.654 -18.170 1.00 3.80 C ATOM 879 CG1 VAL A 56 -0.866 4.596 -19.247 1.00 4.78 C ATOM 880 CG2 VAL A 56 -0.079 5.817 -17.209 1.00 4.47 C ATOM 0 H VAL A 56 -1.321 3.964 -16.094 1.00 2.49 H new ATOM 0 HA VAL A 56 0.379 2.507 -18.106 1.00 2.67 H new ATOM 0 HB VAL A 56 1.199 4.814 -18.628 1.00 3.80 H new ATOM 0 HG11 VAL A 56 -0.882 5.536 -19.799 1.00 4.78 H new ATOM 0 HG12 VAL A 56 -0.656 3.775 -19.933 1.00 4.78 H new ATOM 0 HG13 VAL A 56 -1.836 4.436 -18.776 1.00 4.78 H new ATOM 0 HG21 VAL A 56 -0.084 6.755 -17.764 1.00 4.47 H new ATOM 0 HG22 VAL A 56 -1.054 5.663 -16.747 1.00 4.47 H new ATOM 0 HG23 VAL A 56 0.687 5.857 -16.435 1.00 4.47 H new ATOM 890 N GLU A 57 0.998 3.620 -15.158 1.00 2.37 N ATOM 891 CA GLU A 57 1.985 3.652 -14.042 1.00 2.92 C ATOM 892 C GLU A 57 2.372 2.207 -13.706 1.00 2.74 C ATOM 893 O GLU A 57 1.989 1.668 -12.687 1.00 4.04 O ATOM 894 CB GLU A 57 1.386 4.339 -12.783 1.00 4.35 C ATOM 895 CG GLU A 57 0.100 5.143 -13.090 1.00 4.89 C ATOM 896 CD GLU A 57 -1.064 4.200 -13.430 1.00 4.98 C ATOM 897 OE1 GLU A 57 -1.205 3.211 -12.726 1.00 5.55 O ATOM 898 OE2 GLU A 57 -1.716 4.502 -14.416 1.00 5.34 O ATOM 0 H GLU A 57 0.040 3.843 -14.888 1.00 2.37 H new ATOM 0 HA GLU A 57 2.859 4.226 -14.350 1.00 2.92 H new ATOM 0 HB2 GLU A 57 1.164 3.580 -12.033 1.00 4.35 H new ATOM 0 HB3 GLU A 57 2.131 5.007 -12.350 1.00 4.35 H new ATOM 0 HG2 GLU A 57 -0.164 5.758 -12.230 1.00 4.89 H new ATOM 0 HG3 GLU A 57 0.280 5.821 -13.924 1.00 4.89 H new ATOM 905 N THR A 58 3.103 1.599 -14.604 1.00 2.77 N ATOM 906 CA THR A 58 3.541 0.190 -14.386 1.00 3.79 C ATOM 907 C THR A 58 3.997 -0.011 -12.938 1.00 3.07 C ATOM 908 O THR A 58 3.661 -1.003 -12.320 1.00 3.41 O ATOM 909 CB THR A 58 4.676 -0.144 -15.383 1.00 5.33 C ATOM 910 OG1 THR A 58 5.170 -1.435 -15.019 1.00 6.60 O ATOM 911 CG2 THR A 58 5.885 0.797 -15.248 1.00 5.41 C ATOM 0 H THR A 58 3.415 2.019 -15.480 1.00 2.77 H new ATOM 0 HA THR A 58 2.705 -0.487 -14.562 1.00 3.79 H new ATOM 0 HB THR A 58 4.269 -0.067 -16.391 1.00 5.33 H new ATOM 0 HG1 THR A 58 5.894 -1.692 -15.627 1.00 6.60 H new ATOM 0 HG21 THR A 58 6.649 0.514 -15.972 1.00 5.41 H new ATOM 0 HG22 THR A 58 5.570 1.824 -15.435 1.00 5.41 H new ATOM 0 HG23 THR A 58 6.294 0.721 -14.241 1.00 5.41 H new ATOM 919 N VAL A 59 4.785 0.909 -12.449 1.00 2.45 N ATOM 920 CA VAL A 59 5.276 0.795 -11.049 1.00 1.85 C ATOM 921 C VAL A 59 5.325 2.198 -10.423 1.00 1.88 C ATOM 922 O VAL A 59 5.510 3.176 -11.135 1.00 2.48 O ATOM 923 CB VAL A 59 6.688 0.173 -11.067 1.00 2.00 C ATOM 924 CG1 VAL A 59 7.232 0.024 -9.633 1.00 2.40 C ATOM 925 CG2 VAL A 59 6.622 -1.215 -11.729 1.00 2.63 C ATOM 0 H VAL A 59 5.108 1.732 -12.958 1.00 2.45 H new ATOM 0 HA VAL A 59 4.611 0.163 -10.461 1.00 1.85 H new ATOM 0 HB VAL A 59 7.353 0.828 -11.630 1.00 2.00 H new ATOM 0 HG11 VAL A 59 8.229 -0.416 -9.666 1.00 2.40 H new ATOM 0 HG12 VAL A 59 7.284 1.005 -9.160 1.00 2.40 H new ATOM 0 HG13 VAL A 59 6.569 -0.622 -9.058 1.00 2.40 H new ATOM 0 HG21 VAL A 59 7.618 -1.659 -11.744 1.00 2.63 H new ATOM 0 HG22 VAL A 59 5.947 -1.857 -11.162 1.00 2.63 H new ATOM 0 HG23 VAL A 59 6.254 -1.114 -12.750 1.00 2.63 H new ATOM 935 N PRO A 60 5.184 2.269 -9.110 1.00 1.59 N ATOM 936 CA PRO A 60 4.617 1.184 -8.268 1.00 1.22 C ATOM 937 C PRO A 60 3.088 1.275 -8.261 1.00 0.98 C ATOM 938 O PRO A 60 2.540 2.255 -8.727 1.00 1.17 O ATOM 939 CB PRO A 60 5.198 1.451 -6.876 1.00 1.53 C ATOM 940 CG PRO A 60 5.766 2.898 -6.891 1.00 1.96 C ATOM 941 CD PRO A 60 5.664 3.425 -8.333 1.00 1.98 C ATOM 0 HA PRO A 60 4.863 0.185 -8.627 1.00 1.22 H new ATOM 0 HB2 PRO A 60 4.429 1.346 -6.111 1.00 1.53 H new ATOM 0 HB3 PRO A 60 5.982 0.731 -6.641 1.00 1.53 H new ATOM 0 HG2 PRO A 60 5.204 3.537 -6.210 1.00 1.96 H new ATOM 0 HG3 PRO A 60 6.802 2.906 -6.553 1.00 1.96 H new ATOM 0 HD2 PRO A 60 4.973 4.265 -8.402 1.00 1.98 H new ATOM 0 HD3 PRO A 60 6.629 3.776 -8.697 1.00 1.98 H new ATOM 949 N GLN A 61 2.436 0.238 -7.786 1.00 0.72 N ATOM 950 CA GLN A 61 0.937 0.274 -7.749 1.00 0.58 C ATOM 951 C GLN A 61 0.394 -0.342 -6.456 1.00 0.48 C ATOM 952 O GLN A 61 1.039 -1.185 -5.828 1.00 0.48 O ATOM 953 CB GLN A 61 0.358 -0.468 -8.977 1.00 0.76 C ATOM 954 CG GLN A 61 0.803 0.228 -10.286 1.00 1.09 C ATOM 955 CD GLN A 61 0.121 -0.432 -11.497 1.00 1.82 C ATOM 956 OE1 GLN A 61 0.261 -1.622 -11.725 1.00 2.74 O ATOM 957 NE2 GLN A 61 -0.619 0.294 -12.300 1.00 2.71 N ATOM 0 H GLN A 61 2.866 -0.615 -7.429 1.00 0.72 H new ATOM 0 HA GLN A 61 0.625 1.318 -7.779 1.00 0.58 H new ATOM 0 HB2 GLN A 61 0.695 -1.505 -8.976 1.00 0.76 H new ATOM 0 HB3 GLN A 61 -0.730 -0.487 -8.919 1.00 0.76 H new ATOM 0 HG2 GLN A 61 0.548 1.287 -10.248 1.00 1.09 H new ATOM 0 HG3 GLN A 61 1.886 0.165 -10.390 1.00 1.09 H new ATOM 0 HE21 GLN A 61 -0.743 1.290 -12.118 1.00 2.71 H new ATOM 0 HE22 GLN A 61 -1.071 -0.137 -13.106 1.00 2.71 H new ATOM 966 N ILE A 62 -0.788 0.102 -6.085 1.00 0.63 N ATOM 967 CA ILE A 62 -1.425 -0.408 -4.831 1.00 0.74 C ATOM 968 C ILE A 62 -2.894 -0.772 -5.025 1.00 0.73 C ATOM 969 O ILE A 62 -3.620 -0.196 -5.833 1.00 0.75 O ATOM 970 CB ILE A 62 -1.309 0.676 -3.745 1.00 0.81 C ATOM 971 CG1 ILE A 62 0.185 0.916 -3.491 1.00 1.07 C ATOM 972 CG2 ILE A 62 -2.004 0.217 -2.442 1.00 0.98 C ATOM 973 CD1 ILE A 62 0.373 2.059 -2.504 1.00 1.74 C ATOM 0 H ILE A 62 -1.335 0.794 -6.597 1.00 0.63 H new ATOM 0 HA ILE A 62 -0.904 -1.319 -4.538 1.00 0.74 H new ATOM 0 HB ILE A 62 -1.797 1.594 -4.073 1.00 0.81 H new ATOM 0 HG12 ILE A 62 0.645 0.009 -3.100 1.00 1.07 H new ATOM 0 HG13 ILE A 62 0.688 1.150 -4.429 1.00 1.07 H new ATOM 0 HG21 ILE A 62 -1.911 0.997 -1.686 1.00 0.98 H new ATOM 0 HG22 ILE A 62 -3.059 0.027 -2.640 1.00 0.98 H new ATOM 0 HG23 ILE A 62 -1.532 -0.697 -2.080 1.00 0.98 H new ATOM 0 HD11 ILE A 62 1.437 2.220 -2.332 1.00 1.74 H new ATOM 0 HD12 ILE A 62 -0.070 2.968 -2.911 1.00 1.74 H new ATOM 0 HD13 ILE A 62 -0.113 1.809 -1.561 1.00 1.74 H new ATOM 985 N PHE A 63 -3.285 -1.718 -4.223 1.00 0.74 N ATOM 986 CA PHE A 63 -4.691 -2.208 -4.225 1.00 0.76 C ATOM 987 C PHE A 63 -5.165 -2.359 -2.775 1.00 0.79 C ATOM 988 O PHE A 63 -4.476 -2.993 -1.985 1.00 0.88 O ATOM 989 CB PHE A 63 -4.756 -3.582 -4.907 1.00 0.92 C ATOM 990 CG PHE A 63 -4.637 -3.438 -6.432 1.00 0.94 C ATOM 991 CD1 PHE A 63 -3.401 -3.343 -7.048 1.00 1.00 C ATOM 992 CD2 PHE A 63 -5.776 -3.420 -7.212 1.00 1.07 C ATOM 993 CE1 PHE A 63 -3.307 -3.242 -8.419 1.00 1.10 C ATOM 994 CE2 PHE A 63 -5.682 -3.315 -8.584 1.00 1.18 C ATOM 995 CZ PHE A 63 -4.446 -3.230 -9.187 1.00 1.16 C ATOM 0 H PHE A 63 -2.676 -2.184 -3.550 1.00 0.74 H new ATOM 0 HA PHE A 63 -5.323 -1.500 -4.761 1.00 0.76 H new ATOM 0 HB2 PHE A 63 -3.953 -4.217 -4.533 1.00 0.92 H new ATOM 0 HB3 PHE A 63 -5.695 -4.074 -4.655 1.00 0.92 H new ATOM 0 HD1 PHE A 63 -2.502 -3.348 -6.449 1.00 1.00 H new ATOM 0 HD2 PHE A 63 -6.747 -3.489 -6.745 1.00 1.07 H new ATOM 0 HE1 PHE A 63 -2.338 -3.172 -8.890 1.00 1.10 H new ATOM 0 HE2 PHE A 63 -6.578 -3.299 -9.186 1.00 1.18 H new ATOM 0 HZ PHE A 63 -4.373 -3.154 -10.262 1.00 1.16 H new ATOM 1005 N VAL A 64 -6.274 -1.754 -2.427 1.00 0.73 N ATOM 1006 CA VAL A 64 -6.773 -1.928 -1.023 1.00 0.82 C ATOM 1007 C VAL A 64 -7.815 -3.047 -1.084 1.00 0.96 C ATOM 1008 O VAL A 64 -8.778 -2.949 -1.828 1.00 1.19 O ATOM 1009 CB VAL A 64 -7.403 -0.623 -0.497 1.00 1.00 C ATOM 1010 CG1 VAL A 64 -7.888 -0.810 0.942 1.00 1.00 C ATOM 1011 CG2 VAL A 64 -6.342 0.475 -0.456 1.00 1.06 C ATOM 0 H VAL A 64 -6.843 -1.163 -3.033 1.00 0.73 H new ATOM 0 HA VAL A 64 -5.960 -2.176 -0.341 1.00 0.82 H new ATOM 0 HB VAL A 64 -8.230 -0.360 -1.156 1.00 1.00 H new ATOM 0 HG11 VAL A 64 -8.331 0.119 1.300 1.00 1.00 H new ATOM 0 HG12 VAL A 64 -8.635 -1.603 0.974 1.00 1.00 H new ATOM 0 HG13 VAL A 64 -7.045 -1.079 1.578 1.00 1.00 H new ATOM 0 HG21 VAL A 64 -6.787 1.398 -0.084 1.00 1.06 H new ATOM 0 HG22 VAL A 64 -5.530 0.172 0.205 1.00 1.06 H new ATOM 0 HG23 VAL A 64 -5.950 0.640 -1.460 1.00 1.06 H new ATOM 1021 N ASP A 65 -7.577 -4.087 -0.337 1.00 1.14 N ATOM 1022 CA ASP A 65 -8.482 -5.267 -0.309 1.00 1.42 C ATOM 1023 C ASP A 65 -8.745 -5.811 -1.715 1.00 1.45 C ATOM 1024 O ASP A 65 -8.026 -6.676 -2.188 1.00 2.03 O ATOM 1025 CB ASP A 65 -9.781 -4.869 0.407 1.00 1.67 C ATOM 1026 CG ASP A 65 -9.551 -5.062 1.909 1.00 1.73 C ATOM 1027 OD1 ASP A 65 -8.959 -4.172 2.493 1.00 2.47 O ATOM 1028 OD2 ASP A 65 -9.903 -6.135 2.367 1.00 2.62 O ATOM 0 H ASP A 65 -6.765 -4.169 0.275 1.00 1.14 H new ATOM 0 HA ASP A 65 -8.005 -6.079 0.240 1.00 1.42 H new ATOM 0 HB2 ASP A 65 -10.039 -3.833 0.188 1.00 1.67 H new ATOM 0 HB3 ASP A 65 -10.613 -5.484 0.064 1.00 1.67 H new ATOM 1033 N GLN A 66 -9.736 -5.282 -2.369 1.00 1.45 N ATOM 1034 CA GLN A 66 -10.047 -5.773 -3.745 1.00 1.57 C ATOM 1035 C GLN A 66 -10.283 -4.635 -4.746 1.00 1.31 C ATOM 1036 O GLN A 66 -10.736 -4.888 -5.840 1.00 1.73 O ATOM 1037 CB GLN A 66 -11.281 -6.703 -3.703 1.00 2.08 C ATOM 1038 CG GLN A 66 -12.477 -6.017 -3.023 1.00 2.94 C ATOM 1039 CD GLN A 66 -13.682 -6.969 -3.057 1.00 3.76 C ATOM 1040 OE1 GLN A 66 -14.401 -7.058 -4.031 1.00 4.34 O ATOM 1041 NE2 GLN A 66 -13.928 -7.718 -2.024 1.00 4.47 N ATOM 0 H GLN A 66 -10.341 -4.539 -2.020 1.00 1.45 H new ATOM 0 HA GLN A 66 -9.173 -6.324 -4.092 1.00 1.57 H new ATOM 0 HB2 GLN A 66 -11.555 -6.993 -4.717 1.00 2.08 H new ATOM 0 HB3 GLN A 66 -11.031 -7.618 -3.166 1.00 2.08 H new ATOM 0 HG2 GLN A 66 -12.229 -5.760 -1.993 1.00 2.94 H new ATOM 0 HG3 GLN A 66 -12.718 -5.085 -3.535 1.00 2.94 H new ATOM 0 HE21 GLN A 66 -13.334 -7.657 -1.197 1.00 4.47 H new ATOM 0 HE22 GLN A 66 -14.715 -8.367 -2.040 1.00 4.47 H new ATOM 1050 N GLN A 67 -9.949 -3.421 -4.392 1.00 0.94 N ATOM 1051 CA GLN A 67 -10.155 -2.303 -5.325 1.00 0.99 C ATOM 1052 C GLN A 67 -8.794 -1.760 -5.792 1.00 0.91 C ATOM 1053 O GLN A 67 -7.792 -1.926 -5.111 1.00 0.87 O ATOM 1054 CB GLN A 67 -10.954 -1.247 -4.558 1.00 1.21 C ATOM 1055 CG GLN A 67 -11.229 -0.092 -5.495 1.00 2.03 C ATOM 1056 CD GLN A 67 -12.423 0.750 -5.014 1.00 3.07 C ATOM 1057 OE1 GLN A 67 -12.879 0.610 -3.804 1.00 3.91 O flip ATOM 1058 NE2 GLN A 67 -12.959 1.551 -5.747 1.00 3.91 N flip ATOM 0 H GLN A 67 -9.542 -3.167 -3.492 1.00 0.94 H new ATOM 0 HA GLN A 67 -10.696 -2.608 -6.221 1.00 0.99 H new ATOM 0 HB2 GLN A 67 -11.889 -1.670 -4.191 1.00 1.21 H new ATOM 0 HB3 GLN A 67 -10.395 -0.905 -3.687 1.00 1.21 H new ATOM 0 HG2 GLN A 67 -10.343 0.539 -5.567 1.00 2.03 H new ATOM 0 HG3 GLN A 67 -11.431 -0.474 -6.496 1.00 2.03 H new ATOM 0 HE21 GLN A 67 -12.618 1.678 -6.700 1.00 3.91 H new ATOM 0 HE22 GLN A 67 -13.751 2.099 -5.411 1.00 3.91 H new ATOM 1067 N HIS A 68 -8.787 -1.118 -6.934 1.00 1.08 N ATOM 1068 CA HIS A 68 -7.506 -0.556 -7.464 1.00 1.06 C ATOM 1069 C HIS A 68 -7.371 0.868 -6.954 1.00 0.82 C ATOM 1070 O HIS A 68 -8.351 1.594 -6.946 1.00 0.86 O ATOM 1071 CB HIS A 68 -7.541 -0.516 -8.998 1.00 1.31 C ATOM 1072 CG HIS A 68 -6.267 0.067 -9.611 1.00 1.31 C ATOM 1073 ND1 HIS A 68 -4.941 -0.128 -9.319 1.00 1.41 N flip ATOM 1074 CD2 HIS A 68 -6.311 0.922 -10.598 1.00 1.40 C flip ATOM 1075 CE1 HIS A 68 -4.251 0.609 -10.134 1.00 1.53 C flip ATOM 1076 NE2 HIS A 68 -5.077 1.254 -10.918 1.00 1.54 N flip ATOM 0 H HIS A 68 -9.607 -0.959 -7.519 1.00 1.08 H new ATOM 0 HA HIS A 68 -6.672 -1.177 -7.138 1.00 1.06 H new ATOM 0 HB2 HIS A 68 -7.691 -1.526 -9.379 1.00 1.31 H new ATOM 0 HB3 HIS A 68 -8.397 0.077 -9.321 1.00 1.31 H new ATOM 0 HD1 HIS A 68 -4.566 -0.740 -8.594 1.00 1.41 H new ATOM 0 HD2 HIS A 68 -7.208 1.294 -11.072 1.00 1.40 H new ATOM 0 HE1 HIS A 68 -3.174 0.679 -10.161 1.00 1.53 H new ATOM 1084 N ILE A 69 -6.193 1.249 -6.547 1.00 0.73 N ATOM 1085 CA ILE A 69 -6.033 2.641 -6.029 1.00 0.65 C ATOM 1086 C ILE A 69 -5.199 3.476 -6.990 1.00 0.81 C ATOM 1087 O ILE A 69 -5.380 4.679 -7.078 1.00 0.90 O ATOM 1088 CB ILE A 69 -5.332 2.599 -4.669 1.00 0.65 C ATOM 1089 CG1 ILE A 69 -5.852 1.433 -3.817 1.00 0.74 C ATOM 1090 CG2 ILE A 69 -5.583 3.924 -3.945 1.00 0.69 C ATOM 1091 CD1 ILE A 69 -7.362 1.559 -3.532 1.00 0.80 C ATOM 0 H ILE A 69 -5.350 0.674 -6.548 1.00 0.73 H new ATOM 0 HA ILE A 69 -7.020 3.092 -5.931 1.00 0.65 H new ATOM 0 HB ILE A 69 -4.263 2.451 -4.824 1.00 0.65 H new ATOM 0 HG12 ILE A 69 -5.657 0.492 -4.331 1.00 0.74 H new ATOM 0 HG13 ILE A 69 -5.306 1.400 -2.874 1.00 0.74 H new ATOM 0 HG21 ILE A 69 -5.089 3.907 -2.974 1.00 0.69 H new ATOM 0 HG22 ILE A 69 -5.185 4.745 -4.541 1.00 0.69 H new ATOM 0 HG23 ILE A 69 -6.655 4.064 -3.804 1.00 0.69 H new ATOM 0 HD11 ILE A 69 -7.690 0.714 -2.926 1.00 0.80 H new ATOM 0 HD12 ILE A 69 -7.555 2.487 -2.994 1.00 0.80 H new ATOM 0 HD13 ILE A 69 -7.911 1.565 -4.474 1.00 0.80 H new ATOM 1103 N GLY A 70 -4.287 2.831 -7.654 1.00 1.07 N ATOM 1104 CA GLY A 70 -3.422 3.573 -8.613 1.00 1.31 C ATOM 1105 C GLY A 70 -1.953 3.262 -8.331 1.00 1.22 C ATOM 1106 O GLY A 70 -1.607 2.132 -8.004 1.00 1.96 O ATOM 0 H GLY A 70 -4.102 1.831 -7.578 1.00 1.07 H new ATOM 0 HA2 GLY A 70 -3.673 3.292 -9.636 1.00 1.31 H new ATOM 0 HA3 GLY A 70 -3.600 4.645 -8.524 1.00 1.31 H new ATOM 1110 N GLY A 71 -1.129 4.273 -8.390 1.00 1.27 N ATOM 1111 CA GLY A 71 0.324 4.051 -8.158 1.00 1.45 C ATOM 1112 C GLY A 71 0.703 4.304 -6.698 1.00 1.54 C ATOM 1113 O GLY A 71 0.689 3.393 -5.885 1.00 2.41 O ATOM 0 H GLY A 71 -1.398 5.237 -8.588 1.00 1.27 H new ATOM 0 HA2 GLY A 71 0.585 3.029 -8.431 1.00 1.45 H new ATOM 0 HA3 GLY A 71 0.902 4.711 -8.805 1.00 1.45 H new ATOM 1117 N TYR A 72 1.041 5.523 -6.383 1.00 1.37 N ATOM 1118 CA TYR A 72 1.424 5.822 -4.973 1.00 1.34 C ATOM 1119 C TYR A 72 0.806 7.146 -4.549 1.00 1.16 C ATOM 1120 O TYR A 72 0.162 7.218 -3.535 1.00 1.32 O ATOM 1121 CB TYR A 72 2.951 5.871 -4.845 1.00 1.48 C ATOM 1122 CG TYR A 72 3.311 6.350 -3.433 1.00 1.44 C ATOM 1123 CD1 TYR A 72 3.057 5.548 -2.335 1.00 1.50 C ATOM 1124 CD2 TYR A 72 3.837 7.611 -3.236 1.00 1.55 C ATOM 1125 CE1 TYR A 72 3.330 6.003 -1.060 1.00 1.55 C ATOM 1126 CE2 TYR A 72 4.105 8.062 -1.963 1.00 1.62 C ATOM 1127 CZ TYR A 72 3.851 7.264 -0.869 1.00 1.57 C ATOM 1128 OH TYR A 72 4.127 7.715 0.400 1.00 1.72 O ATOM 0 H TYR A 72 1.069 6.313 -7.027 1.00 1.37 H new ATOM 0 HA TYR A 72 1.050 5.035 -4.318 1.00 1.34 H new ATOM 0 HB2 TYR A 72 3.377 4.885 -5.030 1.00 1.48 H new ATOM 0 HB3 TYR A 72 3.371 6.545 -5.591 1.00 1.48 H new ATOM 0 HD1 TYR A 72 2.643 4.561 -2.476 1.00 1.50 H new ATOM 0 HD2 TYR A 72 4.039 8.247 -4.085 1.00 1.55 H new ATOM 0 HE1 TYR A 72 3.134 5.368 -0.209 1.00 1.55 H new ATOM 0 HE2 TYR A 72 4.518 9.050 -1.821 1.00 1.62 H new ATOM 0 HH TYR A 72 4.490 8.624 0.352 1.00 1.72 H new ATOM 1138 N THR A 73 1.079 8.177 -5.304 1.00 1.02 N ATOM 1139 CA THR A 73 0.499 9.516 -4.993 1.00 0.96 C ATOM 1140 C THR A 73 -0.976 9.326 -4.619 1.00 0.85 C ATOM 1141 O THR A 73 -1.457 9.819 -3.620 1.00 1.02 O ATOM 1142 CB THR A 73 0.645 10.368 -6.260 1.00 1.12 C ATOM 1143 OG1 THR A 73 0.374 9.452 -7.321 1.00 1.32 O ATOM 1144 CG2 THR A 73 2.101 10.797 -6.485 1.00 1.33 C ATOM 0 H THR A 73 1.682 8.149 -6.126 1.00 1.02 H new ATOM 0 HA THR A 73 1.002 10.007 -4.160 1.00 0.96 H new ATOM 0 HB THR A 73 0.007 11.250 -6.199 1.00 1.12 H new ATOM 0 HG1 THR A 73 0.444 9.917 -8.181 1.00 1.32 H new ATOM 0 HG21 THR A 73 2.167 11.399 -7.391 1.00 1.33 H new ATOM 0 HG22 THR A 73 2.443 11.385 -5.633 1.00 1.33 H new ATOM 0 HG23 THR A 73 2.729 9.912 -6.591 1.00 1.33 H new ATOM 1152 N ASP A 74 -1.627 8.580 -5.456 1.00 0.81 N ATOM 1153 CA ASP A 74 -3.066 8.251 -5.258 1.00 0.76 C ATOM 1154 C ASP A 74 -3.286 7.644 -3.869 1.00 0.65 C ATOM 1155 O ASP A 74 -3.961 8.224 -3.051 1.00 0.67 O ATOM 1156 CB ASP A 74 -3.487 7.247 -6.340 1.00 0.89 C ATOM 1157 CG ASP A 74 -2.325 6.299 -6.640 1.00 1.92 C ATOM 1158 OD1 ASP A 74 -1.463 6.726 -7.401 1.00 2.58 O ATOM 1159 OD2 ASP A 74 -2.332 5.226 -6.065 1.00 3.30 O ATOM 0 H ASP A 74 -1.214 8.171 -6.294 1.00 0.81 H new ATOM 0 HA ASP A 74 -3.666 9.158 -5.333 1.00 0.76 H new ATOM 0 HB2 ASP A 74 -4.356 6.680 -6.006 1.00 0.89 H new ATOM 0 HB3 ASP A 74 -3.781 7.776 -7.246 1.00 0.89 H new ATOM 1164 N PHE A 75 -2.723 6.487 -3.629 1.00 0.67 N ATOM 1165 CA PHE A 75 -2.900 5.852 -2.284 1.00 0.63 C ATOM 1166 C PHE A 75 -2.533 6.865 -1.195 1.00 0.56 C ATOM 1167 O PHE A 75 -3.257 7.025 -0.249 1.00 0.57 O ATOM 1168 CB PHE A 75 -2.026 4.595 -2.177 1.00 0.79 C ATOM 1169 CG PHE A 75 -2.314 3.857 -0.852 1.00 0.85 C ATOM 1170 CD1 PHE A 75 -3.569 3.358 -0.555 1.00 0.93 C ATOM 1171 CD2 PHE A 75 -1.291 3.674 0.058 1.00 0.97 C ATOM 1172 CE1 PHE A 75 -3.790 2.682 0.627 1.00 1.03 C ATOM 1173 CE2 PHE A 75 -1.512 3.008 1.240 1.00 1.11 C ATOM 1174 CZ PHE A 75 -2.757 2.508 1.523 1.00 1.09 C ATOM 0 H PHE A 75 -2.156 5.960 -4.293 1.00 0.67 H new ATOM 0 HA PHE A 75 -3.940 5.553 -2.152 1.00 0.63 H new ATOM 0 HB2 PHE A 75 -2.223 3.933 -3.021 1.00 0.79 H new ATOM 0 HB3 PHE A 75 -0.973 4.870 -2.227 1.00 0.79 H new ATOM 0 HD1 PHE A 75 -4.381 3.498 -1.253 1.00 0.93 H new ATOM 0 HD2 PHE A 75 -0.306 4.059 -0.162 1.00 0.97 H new ATOM 0 HE1 PHE A 75 -4.771 2.290 0.850 1.00 1.03 H new ATOM 0 HE2 PHE A 75 -0.705 2.879 1.946 1.00 1.11 H new ATOM 0 HZ PHE A 75 -2.928 1.978 2.448 1.00 1.09 H new ATOM 1184 N ALA A 76 -1.429 7.542 -1.355 1.00 0.62 N ATOM 1185 CA ALA A 76 -1.027 8.565 -0.334 1.00 0.70 C ATOM 1186 C ALA A 76 -2.224 9.495 -0.086 1.00 0.71 C ATOM 1187 O ALA A 76 -2.657 9.702 1.034 1.00 0.76 O ATOM 1188 CB ALA A 76 0.173 9.361 -0.866 1.00 0.84 C ATOM 0 H ALA A 76 -0.788 7.436 -2.141 1.00 0.62 H new ATOM 0 HA ALA A 76 -0.740 8.087 0.602 1.00 0.70 H new ATOM 0 HB1 ALA A 76 0.471 10.107 -0.129 1.00 0.84 H new ATOM 0 HB2 ALA A 76 1.006 8.683 -1.053 1.00 0.84 H new ATOM 0 HB3 ALA A 76 -0.104 9.860 -1.795 1.00 0.84 H new ATOM 1194 N ALA A 77 -2.736 10.041 -1.151 1.00 0.77 N ATOM 1195 CA ALA A 77 -3.919 10.931 -1.017 1.00 0.85 C ATOM 1196 C ALA A 77 -5.016 10.150 -0.294 1.00 0.77 C ATOM 1197 O ALA A 77 -5.469 10.568 0.733 1.00 0.88 O ATOM 1198 CB ALA A 77 -4.387 11.360 -2.413 1.00 0.98 C ATOM 0 H ALA A 77 -2.390 9.911 -2.102 1.00 0.77 H new ATOM 0 HA ALA A 77 -3.674 11.827 -0.447 1.00 0.85 H new ATOM 0 HB1 ALA A 77 -5.255 12.013 -2.321 1.00 0.98 H new ATOM 0 HB2 ALA A 77 -3.582 11.894 -2.918 1.00 0.98 H new ATOM 0 HB3 ALA A 77 -4.657 10.478 -2.993 1.00 0.98 H new ATOM 1204 N TRP A 78 -5.381 9.015 -0.834 1.00 0.77 N ATOM 1205 CA TRP A 78 -6.442 8.147 -0.196 1.00 0.90 C ATOM 1206 C TRP A 78 -6.136 7.924 1.290 1.00 0.94 C ATOM 1207 O TRP A 78 -7.035 7.794 2.093 1.00 1.13 O ATOM 1208 CB TRP A 78 -6.451 6.798 -0.930 1.00 0.96 C ATOM 1209 CG TRP A 78 -7.451 5.744 -0.445 1.00 1.09 C ATOM 1210 CD1 TRP A 78 -8.681 5.488 -0.977 1.00 1.25 C ATOM 1211 CD2 TRP A 78 -7.319 4.815 0.559 1.00 1.09 C ATOM 1212 NE1 TRP A 78 -9.240 4.489 -0.361 1.00 1.30 N ATOM 1213 CE2 TRP A 78 -8.461 4.031 0.595 1.00 1.21 C ATOM 1214 CE3 TRP A 78 -6.280 4.607 1.445 1.00 1.07 C ATOM 1215 CZ2 TRP A 78 -8.594 3.028 1.520 1.00 1.29 C ATOM 1216 CZ3 TRP A 78 -6.429 3.592 2.379 1.00 1.19 C ATOM 1217 CH2 TRP A 78 -7.573 2.809 2.418 1.00 1.29 C ATOM 0 H TRP A 78 -4.990 8.641 -1.699 1.00 0.77 H new ATOM 0 HA TRP A 78 -7.414 8.635 -0.271 1.00 0.90 H new ATOM 0 HB2 TRP A 78 -6.646 6.989 -1.985 1.00 0.96 H new ATOM 0 HB3 TRP A 78 -5.451 6.370 -0.863 1.00 0.96 H new ATOM 0 HD1 TRP A 78 -9.127 6.037 -1.793 1.00 1.25 H new ATOM 0 HE1 TRP A 78 -10.160 4.111 -0.588 1.00 1.30 H new ATOM 0 HE3 TRP A 78 -5.386 5.211 1.412 1.00 1.07 H new ATOM 0 HZ2 TRP A 78 -9.486 2.419 1.544 1.00 1.29 H new ATOM 0 HZ3 TRP A 78 -5.638 3.408 3.091 1.00 1.19 H new ATOM 0 HH2 TRP A 78 -7.664 2.025 3.155 1.00 1.29 H new ATOM 1228 N VAL A 79 -4.882 7.841 1.623 1.00 0.96 N ATOM 1229 CA VAL A 79 -4.511 7.638 3.045 1.00 1.13 C ATOM 1230 C VAL A 79 -4.793 8.926 3.804 1.00 1.40 C ATOM 1231 O VAL A 79 -5.349 8.912 4.880 1.00 1.80 O ATOM 1232 CB VAL A 79 -3.010 7.283 3.136 1.00 1.04 C ATOM 1233 CG1 VAL A 79 -2.513 7.424 4.580 1.00 1.27 C ATOM 1234 CG2 VAL A 79 -2.792 5.835 2.675 1.00 0.88 C ATOM 0 H VAL A 79 -4.099 7.905 0.972 1.00 0.96 H new ATOM 0 HA VAL A 79 -5.091 6.823 3.478 1.00 1.13 H new ATOM 0 HB VAL A 79 -2.454 7.967 2.495 1.00 1.04 H new ATOM 0 HG11 VAL A 79 -1.454 7.170 4.627 1.00 1.27 H new ATOM 0 HG12 VAL A 79 -2.655 8.451 4.915 1.00 1.27 H new ATOM 0 HG13 VAL A 79 -3.076 6.751 5.226 1.00 1.27 H new ATOM 0 HG21 VAL A 79 -1.732 5.588 2.740 1.00 0.88 H new ATOM 0 HG22 VAL A 79 -3.362 5.160 3.314 1.00 0.88 H new ATOM 0 HG23 VAL A 79 -3.127 5.727 1.643 1.00 0.88 H new ATOM 1244 N LYS A 80 -4.414 10.018 3.222 1.00 1.30 N ATOM 1245 CA LYS A 80 -4.648 11.308 3.918 1.00 1.59 C ATOM 1246 C LYS A 80 -6.083 11.812 3.707 1.00 1.81 C ATOM 1247 O LYS A 80 -6.870 11.840 4.626 1.00 1.95 O ATOM 1248 CB LYS A 80 -3.646 12.340 3.358 1.00 1.72 C ATOM 1249 CG LYS A 80 -3.157 13.272 4.490 1.00 2.11 C ATOM 1250 CD LYS A 80 -3.556 14.737 4.219 1.00 3.07 C ATOM 1251 CE LYS A 80 -5.087 14.904 4.155 1.00 2.85 C ATOM 1252 NZ LYS A 80 -5.749 14.307 5.347 1.00 3.03 N ATOM 0 H LYS A 80 -3.960 10.079 2.311 1.00 1.30 H new ATOM 0 HA LYS A 80 -4.507 11.167 4.990 1.00 1.59 H new ATOM 0 HB2 LYS A 80 -2.797 11.827 2.907 1.00 1.72 H new ATOM 0 HB3 LYS A 80 -4.119 12.928 2.571 1.00 1.72 H new ATOM 0 HG2 LYS A 80 -3.580 12.947 5.440 1.00 2.11 H new ATOM 0 HG3 LYS A 80 -2.073 13.199 4.582 1.00 2.11 H new ATOM 0 HD2 LYS A 80 -3.152 15.376 5.004 1.00 3.07 H new ATOM 0 HD3 LYS A 80 -3.113 15.068 3.279 1.00 3.07 H new ATOM 0 HE2 LYS A 80 -5.337 15.963 4.091 1.00 2.85 H new ATOM 0 HE3 LYS A 80 -5.469 14.431 3.250 1.00 2.85 H new ATOM 0 HZ1 LYS A 80 -6.405 13.560 5.042 1.00 3.03 H new ATOM 0 HZ2 LYS A 80 -5.028 13.900 5.977 1.00 3.03 H new ATOM 0 HZ3 LYS A 80 -6.277 15.044 5.856 1.00 3.03 H new ATOM 1266 N GLU A 81 -6.386 12.136 2.493 1.00 2.18 N ATOM 1267 CA GLU A 81 -7.720 12.698 2.114 1.00 2.52 C ATOM 1268 C GLU A 81 -8.948 11.811 2.348 1.00 2.55 C ATOM 1269 O GLU A 81 -10.037 12.208 1.974 1.00 2.97 O ATOM 1270 CB GLU A 81 -7.650 13.031 0.611 1.00 2.81 C ATOM 1271 CG GLU A 81 -6.876 14.336 0.363 1.00 3.37 C ATOM 1272 CD GLU A 81 -6.993 14.734 -1.122 1.00 3.92 C ATOM 1273 OE1 GLU A 81 -6.593 13.917 -1.941 1.00 4.30 O ATOM 1274 OE2 GLU A 81 -7.479 15.832 -1.358 1.00 4.71 O ATOM 0 H GLU A 81 -5.743 12.034 1.708 1.00 2.18 H new ATOM 0 HA GLU A 81 -7.877 13.552 2.773 1.00 2.52 H new ATOM 0 HB2 GLU A 81 -7.167 12.212 0.077 1.00 2.81 H new ATOM 0 HB3 GLU A 81 -8.659 13.122 0.209 1.00 2.81 H new ATOM 0 HG2 GLU A 81 -7.272 15.131 0.995 1.00 3.37 H new ATOM 0 HG3 GLU A 81 -5.828 14.206 0.633 1.00 3.37 H new ATOM 1281 N ASN A 82 -8.787 10.638 2.869 1.00 2.34 N ATOM 1282 CA ASN A 82 -9.970 9.781 3.104 1.00 2.49 C ATOM 1283 C ASN A 82 -9.949 9.131 4.493 1.00 2.30 C ATOM 1284 O ASN A 82 -10.994 8.853 5.052 1.00 2.56 O ATOM 1285 CB ASN A 82 -9.950 8.827 1.915 1.00 2.67 C ATOM 1286 CG ASN A 82 -10.443 7.454 2.266 1.00 1.73 C ATOM 1287 OD1 ASN A 82 -11.614 7.112 2.270 1.00 2.11 O ATOM 1288 ND2 ASN A 82 -9.493 6.636 2.534 1.00 2.62 N ATOM 0 H ASN A 82 -7.891 10.235 3.142 1.00 2.34 H new ATOM 0 HA ASN A 82 -10.917 10.320 3.142 1.00 2.49 H new ATOM 0 HB2 ASN A 82 -10.567 9.237 1.115 1.00 2.67 H new ATOM 0 HB3 ASN A 82 -8.933 8.756 1.529 1.00 2.67 H new ATOM 0 HD21 ASN A 82 -9.705 5.664 2.760 1.00 2.62 H new ATOM 0 HD22 ASN A 82 -8.525 6.957 2.521 1.00 2.62 H new ATOM 1295 N LEU A 83 -8.776 8.934 5.042 1.00 1.95 N ATOM 1296 CA LEU A 83 -8.725 8.308 6.401 1.00 1.86 C ATOM 1297 C LEU A 83 -8.874 9.337 7.535 1.00 1.86 C ATOM 1298 O LEU A 83 -9.214 8.938 8.633 1.00 1.81 O ATOM 1299 CB LEU A 83 -7.398 7.564 6.620 1.00 1.69 C ATOM 1300 CG LEU A 83 -7.106 6.590 5.470 1.00 1.70 C ATOM 1301 CD1 LEU A 83 -5.841 5.797 5.818 1.00 1.63 C ATOM 1302 CD2 LEU A 83 -8.274 5.619 5.272 1.00 1.82 C ATOM 0 H LEU A 83 -7.876 9.171 4.624 1.00 1.95 H new ATOM 0 HA LEU A 83 -9.566 7.616 6.433 1.00 1.86 H new ATOM 0 HB2 LEU A 83 -6.585 8.285 6.704 1.00 1.69 H new ATOM 0 HB3 LEU A 83 -7.437 7.016 7.562 1.00 1.69 H new ATOM 0 HG LEU A 83 -6.967 7.153 4.547 1.00 1.70 H new ATOM 0 HD11 LEU A 83 -5.616 5.098 5.012 1.00 1.63 H new ATOM 0 HD12 LEU A 83 -5.005 6.484 5.946 1.00 1.63 H new ATOM 0 HD13 LEU A 83 -6.001 5.244 6.743 1.00 1.63 H new ATOM 0 HD21 LEU A 83 -8.046 4.938 4.452 1.00 1.82 H new ATOM 0 HD22 LEU A 83 -8.430 5.047 6.186 1.00 1.82 H new ATOM 0 HD23 LEU A 83 -9.178 6.181 5.036 1.00 1.82 H new ATOM 1314 N ASP A 84 -8.592 10.614 7.305 1.00 2.15 N ATOM 1315 CA ASP A 84 -8.748 11.571 8.460 1.00 2.19 C ATOM 1316 C ASP A 84 -9.820 12.640 8.192 1.00 2.87 C ATOM 1317 O ASP A 84 -9.681 13.786 8.589 1.00 3.82 O ATOM 1318 CB ASP A 84 -7.380 12.217 8.778 1.00 2.77 C ATOM 1319 CG ASP A 84 -6.787 12.987 7.594 1.00 3.64 C ATOM 1320 OD1 ASP A 84 -7.553 13.429 6.756 1.00 4.59 O ATOM 1321 OD2 ASP A 84 -5.571 13.129 7.606 1.00 4.31 O ATOM 0 H ASP A 84 -8.279 11.013 6.420 1.00 2.15 H new ATOM 0 HA ASP A 84 -9.091 11.006 9.327 1.00 2.19 H new ATOM 0 HB2 ASP A 84 -7.493 12.895 9.624 1.00 2.77 H new ATOM 0 HB3 ASP A 84 -6.681 11.439 9.084 1.00 2.77 H new