USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.0146 K(o=-0.015,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 73:sc= 0.804 USER MOD Single : A 22 HIS : no HD1:sc=-0.00246 X(o=-0.0025,f=-0.0093) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= -0.247 (180deg=-1.5!) USER MOD Single : A 32 SER OG : rot 80:sc= 0.141 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.206 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -2.76! C(o=-2.8!,f=-3.4!) USER MOD Single : A 40 LYS NZ :NH3+ 151:sc= -3.32! (180deg=-5.49!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -12.002 -1.629 0.833 1.00 0.00 N ATOM 22 CA ALA A 2 -12.266 -0.198 0.861 1.00 0.00 C ATOM 23 C ALA A 2 -11.530 0.455 2.030 1.00 0.00 C ATOM 24 O ALA A 2 -10.973 1.543 1.904 1.00 0.00 O ATOM 25 CB ALA A 2 -13.768 0.044 1.003 1.00 0.00 C ATOM 0 HA ALA A 2 -11.911 0.243 -0.070 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.963 1.116 1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.290 -0.404 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.123 -0.408 1.929 1.00 0.00 H new ATOM 31 N GLY A 3 -11.529 -0.220 3.172 1.00 0.00 N ATOM 32 CA GLY A 3 -10.858 0.308 4.356 1.00 0.00 C ATOM 33 C GLY A 3 -9.361 0.469 4.115 1.00 0.00 C ATOM 34 O GLY A 3 -8.764 1.466 4.513 1.00 0.00 O ATOM 0 H GLY A 3 -11.980 -1.125 3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.292 1.271 4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.023 -0.362 5.200 1.00 0.00 H new ATOM 38 N LEU A 4 -8.763 -0.522 3.458 1.00 0.00 N ATOM 39 CA LEU A 4 -7.329 -0.489 3.169 1.00 0.00 C ATOM 40 C LEU A 4 -7.006 0.712 2.290 1.00 0.00 C ATOM 41 O LEU A 4 -6.020 1.421 2.527 1.00 0.00 O ATOM 42 CB LEU A 4 -6.925 -1.781 2.441 1.00 0.00 C ATOM 43 CG LEU A 4 -5.405 -1.813 2.157 1.00 0.00 C ATOM 44 CD1 LEU A 4 -4.654 -2.425 3.339 1.00 0.00 C ATOM 45 CD2 LEU A 4 -5.135 -2.656 0.908 1.00 0.00 C ATOM 0 H LEU A 4 -9.245 -1.354 3.117 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.775 -0.407 4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.202 -2.644 3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.474 -1.860 1.503 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.059 -0.791 2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.586 -2.440 3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.835 -1.829 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.005 -3.444 3.505 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.064 -2.678 0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.495 -3.672 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.654 -2.219 0.055 1.00 0.00 H new ATOM 57 N LEU A 5 -7.830 0.925 1.273 1.00 0.00 N ATOM 58 CA LEU A 5 -7.622 2.032 0.355 1.00 0.00 C ATOM 59 C LEU A 5 -7.724 3.357 1.098 1.00 0.00 C ATOM 60 O LEU A 5 -6.907 4.254 0.906 1.00 0.00 O ATOM 61 CB LEU A 5 -8.665 1.968 -0.766 1.00 0.00 C ATOM 62 CG LEU A 5 -8.403 0.731 -1.635 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.532 0.580 -2.661 1.00 0.00 C ATOM 64 CD2 LEU A 5 -7.053 0.870 -2.357 1.00 0.00 C ATOM 0 H LEU A 5 -8.645 0.348 1.065 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.625 1.957 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.668 1.923 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.617 2.871 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.371 -0.154 -1.000 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.347 -0.299 -3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.483 0.464 -2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.570 1.467 -3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.876 -0.013 -2.971 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.069 1.756 -2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.255 0.966 -1.621 1.00 0.00 H new ATOM 76 N ARG A 6 -8.719 3.467 1.964 1.00 0.00 N ATOM 77 CA ARG A 6 -8.897 4.686 2.736 1.00 0.00 C ATOM 78 C ARG A 6 -7.666 4.950 3.590 1.00 0.00 C ATOM 79 O ARG A 6 -7.176 6.074 3.660 1.00 0.00 O ATOM 80 CB ARG A 6 -10.116 4.550 3.657 1.00 0.00 C ATOM 81 CG ARG A 6 -10.405 5.899 4.345 1.00 0.00 C ATOM 82 CD ARG A 6 -10.996 5.665 5.734 1.00 0.00 C ATOM 83 NE ARG A 6 -11.397 6.937 6.328 1.00 0.00 N ATOM 84 CZ ARG A 6 -11.629 7.040 7.634 1.00 0.00 C ATOM 85 NH1 ARG A 6 -11.994 8.184 8.151 1.00 0.00 N ATOM 86 NH2 ARG A 6 -11.482 6.000 8.402 1.00 0.00 N ATOM 0 H ARG A 6 -9.407 2.737 2.149 1.00 0.00 H new ATOM 0 HA ARG A 6 -9.047 5.514 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.985 4.232 3.081 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.932 3.781 4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.486 6.479 4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.098 6.483 3.740 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.857 5.000 5.664 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.262 5.172 6.372 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.501 7.759 5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.102 9.003 7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.171 8.258 9.153 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.189 5.108 8.002 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.659 6.076 9.404 1.00 0.00 H new ATOM 100 N PHE A 7 -7.173 3.908 4.255 1.00 0.00 N ATOM 101 CA PHE A 7 -6.009 4.051 5.118 1.00 0.00 C ATOM 102 C PHE A 7 -4.806 4.560 4.330 1.00 0.00 C ATOM 103 O PHE A 7 -4.086 5.459 4.770 1.00 0.00 O ATOM 104 CB PHE A 7 -5.660 2.696 5.748 1.00 0.00 C ATOM 105 CG PHE A 7 -4.541 2.856 6.753 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.245 2.432 6.436 1.00 0.00 C ATOM 107 CD2 PHE A 7 -4.806 3.415 8.009 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.216 2.560 7.378 1.00 0.00 C ATOM 109 CE2 PHE A 7 -3.778 3.547 8.948 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.483 3.119 8.634 1.00 0.00 C ATOM 0 H PHE A 7 -7.559 2.965 4.212 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.251 4.774 5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.540 2.277 6.237 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.362 1.992 4.971 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.038 2.006 5.465 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.805 3.745 8.253 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.217 2.228 7.136 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.984 3.979 9.916 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.690 3.220 9.360 1.00 0.00 H new ATOM 120 N LEU A 8 -4.587 3.969 3.165 1.00 0.00 N ATOM 121 CA LEU A 8 -3.461 4.356 2.332 1.00 0.00 C ATOM 122 C LEU A 8 -3.591 5.810 1.889 1.00 0.00 C ATOM 123 O LEU A 8 -2.596 6.534 1.880 1.00 0.00 O ATOM 124 CB LEU A 8 -3.394 3.442 1.114 1.00 0.00 C ATOM 125 CG LEU A 8 -2.955 2.028 1.543 1.00 0.00 C ATOM 126 CD1 LEU A 8 -3.549 1.000 0.573 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.425 1.924 1.505 1.00 0.00 C ATOM 0 H LEU A 8 -5.169 3.226 2.778 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.544 4.258 2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.368 3.398 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.691 3.845 0.384 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.307 1.834 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.242 -0.002 0.872 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.637 1.067 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.192 1.203 -0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.121 0.923 1.809 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.072 2.119 0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.993 2.657 2.187 1.00 0.00 H new ATOM 139 N LEU A 9 -4.810 6.209 1.505 1.00 0.00 N ATOM 140 CA LEU A 9 -5.065 7.571 1.046 1.00 0.00 C ATOM 141 C LEU A 9 -4.775 8.563 2.177 1.00 0.00 C ATOM 142 O LEU A 9 -4.173 9.615 1.956 1.00 0.00 O ATOM 143 CB LEU A 9 -6.543 7.702 0.608 1.00 0.00 C ATOM 144 CG LEU A 9 -6.757 8.844 -0.413 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.988 10.107 -0.016 1.00 0.00 C ATOM 146 CD2 LEU A 9 -6.315 8.389 -1.810 1.00 0.00 C ATOM 0 H LEU A 9 -5.632 5.605 1.505 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.415 7.792 0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.874 6.760 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.164 7.882 1.485 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.820 9.084 -0.423 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.163 10.887 -0.757 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.331 10.450 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.922 9.884 0.032 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.469 9.199 -2.522 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.259 8.121 -1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.903 7.523 -2.113 1.00 0.00 H new ATOM 158 N SER A 10 -5.217 8.230 3.392 1.00 0.00 N ATOM 159 CA SER A 10 -5.008 9.113 4.536 1.00 0.00 C ATOM 160 C SER A 10 -3.524 9.288 4.824 1.00 0.00 C ATOM 161 O SER A 10 -3.075 10.385 5.162 1.00 0.00 O ATOM 162 CB SER A 10 -5.691 8.534 5.775 1.00 0.00 C ATOM 163 OG SER A 10 -5.518 9.430 6.868 1.00 0.00 O ATOM 0 H SER A 10 -5.715 7.366 3.605 1.00 0.00 H new ATOM 0 HA SER A 10 -5.439 10.085 4.294 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.752 8.379 5.581 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.266 7.560 6.017 1.00 0.00 H new ATOM 0 HG SER A 10 -5.956 9.063 7.664 1.00 0.00 H new ATOM 169 N LYS A 11 -2.763 8.206 4.713 1.00 0.00 N ATOM 170 CA LYS A 11 -1.331 8.277 4.991 1.00 0.00 C ATOM 171 C LYS A 11 -0.580 9.022 3.891 1.00 0.00 C ATOM 172 O LYS A 11 0.310 9.822 4.180 1.00 0.00 O ATOM 173 CB LYS A 11 -0.743 6.876 5.151 1.00 0.00 C ATOM 174 CG LYS A 11 -1.353 6.168 6.374 1.00 0.00 C ATOM 175 CD LYS A 11 -0.965 6.898 7.672 1.00 0.00 C ATOM 176 CE LYS A 11 -1.101 5.940 8.858 1.00 0.00 C ATOM 177 NZ LYS A 11 -0.618 6.620 10.093 1.00 0.00 N ATOM 0 H LYS A 11 -3.103 7.285 4.438 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.211 8.829 5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.935 6.290 4.252 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.339 6.941 5.264 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.438 6.136 6.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.006 5.135 6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.059 7.265 7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.606 7.767 7.818 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.141 5.636 8.978 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.523 5.034 8.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.708 5.974 10.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.380 6.889 9.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.188 7.473 10.265 1.00 0.00 H new ATOM 191 N GLY A 12 -0.931 8.770 2.639 1.00 0.00 N ATOM 192 CA GLY A 12 -0.260 9.448 1.536 1.00 0.00 C ATOM 193 C GLY A 12 -0.948 9.163 0.210 1.00 0.00 C ATOM 194 O GLY A 12 -1.578 8.119 0.033 1.00 0.00 O ATOM 0 H GLY A 12 -1.662 8.114 2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.250 10.522 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.779 9.124 1.486 1.00 0.00 H new ATOM 198 N ARG A 13 -0.804 10.093 -0.729 1.00 0.00 N ATOM 199 CA ARG A 13 -1.393 9.933 -2.048 1.00 0.00 C ATOM 200 C ARG A 13 -0.579 8.925 -2.837 1.00 0.00 C ATOM 201 O ARG A 13 -1.107 8.177 -3.660 1.00 0.00 O ATOM 202 CB ARG A 13 -1.417 11.265 -2.798 1.00 0.00 C ATOM 203 CG ARG A 13 -2.400 12.221 -2.124 1.00 0.00 C ATOM 204 CD ARG A 13 -2.346 13.578 -2.827 1.00 0.00 C ATOM 205 NE ARG A 13 -2.773 13.443 -4.215 1.00 0.00 N ATOM 206 CZ ARG A 13 -4.056 13.530 -4.554 1.00 0.00 C ATOM 207 NH1 ARG A 13 -4.409 13.425 -5.806 1.00 0.00 N ATOM 208 NH2 ARG A 13 -4.964 13.719 -3.637 1.00 0.00 N ATOM 0 H ARG A 13 -0.286 10.962 -0.599 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.419 9.582 -1.934 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.419 11.704 -2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.707 11.103 -3.836 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.410 11.814 -2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.150 12.335 -1.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.988 14.290 -2.309 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.332 13.976 -2.788 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.074 13.279 -4.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.701 13.276 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.393 13.492 -6.066 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.691 13.800 -2.658 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.947 13.785 -3.899 1.00 0.00 H new ATOM 222 N ALA A 14 0.720 8.943 -2.585 1.00 0.00 N ATOM 223 CA ALA A 14 1.639 8.056 -3.270 1.00 0.00 C ATOM 224 C ALA A 14 1.283 6.592 -3.008 1.00 0.00 C ATOM 225 O ALA A 14 1.247 5.776 -3.931 1.00 0.00 O ATOM 226 CB ALA A 14 3.059 8.349 -2.791 1.00 0.00 C ATOM 0 H ALA A 14 1.161 9.566 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 14 1.568 8.228 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.759 7.687 -3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.312 9.385 -3.015 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.121 8.184 -1.715 1.00 0.00 H new ATOM 232 N LEU A 15 1.013 6.256 -1.749 1.00 0.00 N ATOM 233 CA LEU A 15 0.665 4.886 -1.396 1.00 0.00 C ATOM 234 C LEU A 15 -0.602 4.461 -2.121 1.00 0.00 C ATOM 235 O LEU A 15 -0.711 3.344 -2.626 1.00 0.00 O ATOM 236 CB LEU A 15 0.397 4.801 0.108 1.00 0.00 C ATOM 237 CG LEU A 15 1.553 5.427 0.877 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.160 5.565 2.347 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.788 4.538 0.751 1.00 0.00 C ATOM 0 H LEU A 15 1.029 6.908 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 15 1.492 4.235 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.533 5.315 0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.272 3.760 0.406 1.00 0.00 H new ATOM 0 HG LEU A 15 1.779 6.412 0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.984 6.013 2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.278 6.201 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.937 4.580 2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.616 4.985 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.570 3.552 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.061 4.441 -0.300 1.00 0.00 H new ATOM 251 N TYR A 16 -1.564 5.358 -2.155 1.00 0.00 N ATOM 252 CA TYR A 16 -2.830 5.078 -2.798 1.00 0.00 C ATOM 253 C TYR A 16 -2.628 4.805 -4.280 1.00 0.00 C ATOM 254 O TYR A 16 -3.173 3.846 -4.829 1.00 0.00 O ATOM 255 CB TYR A 16 -3.744 6.272 -2.600 1.00 0.00 C ATOM 256 CG TYR A 16 -5.052 6.061 -3.325 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.360 6.833 -4.452 1.00 0.00 C ATOM 258 CD2 TYR A 16 -5.962 5.100 -2.865 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.578 6.647 -5.115 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.178 4.914 -3.529 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.485 5.686 -4.653 1.00 0.00 C ATOM 262 OH TYR A 16 -8.681 5.489 -5.308 1.00 0.00 O ATOM 0 H TYR A 16 -1.493 6.289 -1.744 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.279 4.189 -2.354 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.931 6.423 -1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.258 7.175 -2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.658 7.572 -4.809 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.724 4.503 -1.997 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.818 7.244 -5.982 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.880 4.174 -3.174 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.190 4.784 -4.855 1.00 0.00 H new ATOM 272 N ASN A 17 -1.841 5.653 -4.926 1.00 0.00 N ATOM 273 CA ASN A 17 -1.579 5.482 -6.348 1.00 0.00 C ATOM 274 C ASN A 17 -0.909 4.136 -6.593 1.00 0.00 C ATOM 275 O ASN A 17 -1.262 3.431 -7.539 1.00 0.00 O ATOM 276 CB ASN A 17 -0.677 6.606 -6.859 1.00 0.00 C ATOM 277 CG ASN A 17 -0.366 6.373 -8.332 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.183 5.804 -9.055 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.772 6.779 -8.828 1.00 0.00 N ATOM 0 H ASN A 17 -1.379 6.455 -4.497 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.527 5.517 -6.885 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.168 7.570 -6.727 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.247 6.637 -6.281 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.983 6.624 -9.814 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.450 7.251 -8.229 1.00 0.00 H new ATOM 286 N TRP A 18 0.048 3.789 -5.741 1.00 0.00 N ATOM 287 CA TRP A 18 0.761 2.524 -5.870 1.00 0.00 C ATOM 288 C TRP A 18 -0.199 1.341 -5.779 1.00 0.00 C ATOM 289 O TRP A 18 -0.115 0.404 -6.578 1.00 0.00 O ATOM 290 CB TRP A 18 1.825 2.418 -4.770 1.00 0.00 C ATOM 291 CG TRP A 18 2.381 1.031 -4.720 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.954 0.054 -3.888 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.470 0.461 -5.500 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.702 -1.086 -4.120 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.652 -0.885 -5.102 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.305 0.976 -6.506 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.629 -1.692 -5.685 1.00 0.00 C ATOM 298 CZ3 TRP A 18 5.292 0.167 -7.092 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.453 -1.164 -6.684 1.00 0.00 C ATOM 0 H TRP A 18 0.348 4.365 -4.954 1.00 0.00 H new ATOM 0 HA TRP A 18 1.241 2.497 -6.848 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.626 3.132 -4.959 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.388 2.677 -3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.160 0.148 -3.162 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.568 -1.968 -3.626 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.187 1.999 -6.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.748 -2.717 -5.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.931 0.573 -7.862 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.213 -1.781 -7.141 1.00 0.00 H new ATOM 310 N ALA A 19 -1.099 1.375 -4.799 1.00 0.00 N ATOM 311 CA ALA A 19 -2.052 0.284 -4.627 1.00 0.00 C ATOM 312 C ALA A 19 -2.958 0.178 -5.848 1.00 0.00 C ATOM 313 O ALA A 19 -3.245 -0.921 -6.322 1.00 0.00 O ATOM 314 CB ALA A 19 -2.891 0.499 -3.365 1.00 0.00 C ATOM 0 H ALA A 19 -1.188 2.133 -4.123 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.496 -0.647 -4.520 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.596 -0.324 -3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.236 0.537 -2.495 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.439 1.438 -3.448 1.00 0.00 H new ATOM 320 N LYS A 20 -3.401 1.320 -6.361 1.00 0.00 N ATOM 321 CA LYS A 20 -4.259 1.321 -7.538 1.00 0.00 C ATOM 322 C LYS A 20 -3.526 0.726 -8.739 1.00 0.00 C ATOM 323 O LYS A 20 -4.087 -0.076 -9.484 1.00 0.00 O ATOM 324 CB LYS A 20 -4.700 2.747 -7.876 1.00 0.00 C ATOM 325 CG LYS A 20 -5.678 2.706 -9.054 1.00 0.00 C ATOM 326 CD LYS A 20 -6.180 4.119 -9.351 1.00 0.00 C ATOM 327 CE LYS A 20 -7.167 4.081 -10.516 1.00 0.00 C ATOM 328 NZ LYS A 20 -7.659 5.461 -10.774 1.00 0.00 N ATOM 0 H LYS A 20 -3.184 2.244 -5.987 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.136 0.713 -7.315 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.174 3.209 -7.010 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.833 3.358 -8.128 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.186 2.291 -9.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.518 2.052 -8.820 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.662 4.537 -8.467 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.340 4.770 -9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.684 3.680 -11.407 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.002 3.421 -10.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.333 5.447 -11.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.133 5.825 -9.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.856 6.077 -11.013 1.00 0.00 H new ATOM 342 N SER A 21 -2.273 1.141 -8.928 1.00 0.00 N ATOM 343 CA SER A 21 -1.468 0.664 -10.050 1.00 0.00 C ATOM 344 C SER A 21 -1.261 -0.848 -10.004 1.00 0.00 C ATOM 345 O SER A 21 -1.329 -1.519 -11.035 1.00 0.00 O ATOM 346 CB SER A 21 -0.103 1.352 -10.045 1.00 0.00 C ATOM 347 OG SER A 21 -0.280 2.759 -10.153 1.00 0.00 O ATOM 0 H SER A 21 -1.795 1.805 -8.319 1.00 0.00 H new ATOM 0 HA SER A 21 -2.012 0.907 -10.963 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.434 1.112 -9.127 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.503 0.986 -10.874 1.00 0.00 H new ATOM 0 HG SER A 21 -0.621 3.112 -9.305 1.00 0.00 H new ATOM 353 N HIS A 22 -0.992 -1.389 -8.812 1.00 0.00 N ATOM 354 CA HIS A 22 -0.763 -2.828 -8.667 1.00 0.00 C ATOM 355 C HIS A 22 -1.640 -3.406 -7.567 1.00 0.00 C ATOM 356 O HIS A 22 -1.243 -3.447 -6.402 1.00 0.00 O ATOM 357 CB HIS A 22 0.705 -3.081 -8.334 1.00 0.00 C ATOM 358 CG HIS A 22 1.546 -2.669 -9.508 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.578 -3.395 -10.691 1.00 0.00 N ATOM 360 CD2 HIS A 22 2.376 -1.596 -9.704 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.406 -2.752 -11.536 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.920 -1.651 -10.984 1.00 0.00 N ATOM 0 H HIS A 22 -0.928 -0.859 -7.943 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.018 -3.316 -9.608 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.993 -2.517 -7.447 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.864 -4.135 -8.107 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.577 -0.825 -8.975 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.627 -3.087 -12.539 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.572 -0.991 -11.409 1.00 0.00 H new ATOM 371 N VAL A 23 -2.826 -3.862 -7.953 1.00 0.00 N ATOM 372 CA VAL A 23 -3.760 -4.453 -6.997 1.00 0.00 C ATOM 373 C VAL A 23 -3.202 -5.783 -6.496 1.00 0.00 C ATOM 374 O VAL A 23 -3.562 -6.278 -5.424 1.00 0.00 O ATOM 375 CB VAL A 23 -5.142 -4.671 -7.635 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.735 -3.325 -8.078 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.005 -5.595 -8.847 1.00 0.00 C ATOM 0 H VAL A 23 -3.164 -3.835 -8.915 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.880 -3.765 -6.160 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.806 -5.128 -6.901 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.714 -3.489 -8.529 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.839 -2.671 -7.212 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.073 -2.858 -8.808 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.985 -5.750 -9.299 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.336 -5.140 -9.577 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.597 -6.554 -8.529 1.00 0.00 H new ATOM 387 N GLY A 24 -2.331 -6.367 -7.300 1.00 0.00 N ATOM 388 CA GLY A 24 -1.723 -7.639 -6.951 1.00 0.00 C ATOM 389 C GLY A 24 -0.884 -7.508 -5.688 1.00 0.00 C ATOM 390 O GLY A 24 -0.928 -8.371 -4.818 1.00 0.00 O ATOM 0 H GLY A 24 -2.030 -5.983 -8.196 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.499 -8.389 -6.801 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.098 -7.987 -7.774 1.00 0.00 H new ATOM 394 N LYS A 25 -0.132 -6.413 -5.581 1.00 0.00 N ATOM 395 CA LYS A 25 0.701 -6.183 -4.407 1.00 0.00 C ATOM 396 C LYS A 25 -0.181 -6.104 -3.165 1.00 0.00 C ATOM 397 O LYS A 25 0.174 -6.625 -2.106 1.00 0.00 O ATOM 398 CB LYS A 25 1.480 -4.869 -4.559 1.00 0.00 C ATOM 399 CG LYS A 25 2.466 -4.949 -5.733 1.00 0.00 C ATOM 400 CD LYS A 25 3.734 -5.709 -5.326 1.00 0.00 C ATOM 401 CE LYS A 25 4.717 -5.704 -6.497 1.00 0.00 C ATOM 402 NZ LYS A 25 5.934 -6.475 -6.120 1.00 0.00 N ATOM 0 H LYS A 25 -0.084 -5.679 -6.287 1.00 0.00 H new ATOM 0 HA LYS A 25 1.407 -7.008 -4.308 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.784 -4.045 -4.719 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.022 -4.654 -3.638 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.993 -5.448 -6.578 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.729 -3.944 -6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.188 -5.242 -4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.486 -6.733 -5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.252 -6.144 -7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.987 -4.680 -6.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.605 -6.474 -6.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.380 -6.036 -5.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.668 -7.454 -5.893 1.00 0.00 H new ATOM 416 N VAL A 26 -1.336 -5.453 -3.319 1.00 0.00 N ATOM 417 CA VAL A 26 -2.287 -5.300 -2.217 1.00 0.00 C ATOM 418 C VAL A 26 -2.774 -6.651 -1.736 1.00 0.00 C ATOM 419 O VAL A 26 -2.803 -6.941 -0.531 1.00 0.00 O ATOM 420 CB VAL A 26 -3.487 -4.464 -2.678 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.604 -4.520 -1.626 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.043 -3.013 -2.869 1.00 0.00 C ATOM 0 H VAL A 26 -1.635 -5.024 -4.195 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.779 -4.796 -1.395 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.864 -4.865 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.451 -3.923 -1.963 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.921 -5.554 -1.486 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.234 -4.123 -0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.892 -2.413 -3.197 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.665 -2.621 -1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.256 -2.969 -3.622 1.00 0.00 H new ATOM 432 N TRP A 27 -3.153 -7.482 -2.693 1.00 0.00 N ATOM 433 CA TRP A 27 -3.635 -8.816 -2.379 1.00 0.00 C ATOM 434 C TRP A 27 -2.542 -9.627 -1.705 1.00 0.00 C ATOM 435 O TRP A 27 -2.808 -10.335 -0.739 1.00 0.00 O ATOM 436 CB TRP A 27 -4.081 -9.534 -3.653 1.00 0.00 C ATOM 437 CG TRP A 27 -5.383 -8.970 -4.111 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.578 -8.309 -5.274 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.672 -9.000 -3.435 1.00 0.00 C ATOM 440 NE1 TRP A 27 -6.904 -7.932 -5.356 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.621 -8.336 -4.247 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.105 -9.534 -2.207 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -8.952 -8.208 -3.858 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.447 -9.407 -1.812 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.368 -8.746 -2.636 1.00 0.00 C ATOM 0 H TRP A 27 -3.136 -7.258 -3.688 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.484 -8.721 -1.702 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.328 -9.417 -4.432 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.182 -10.603 -3.465 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.821 -8.109 -6.017 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.305 -7.418 -6.140 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.402 -10.044 -1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.658 -7.697 -4.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.771 -9.821 -0.868 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.399 -8.652 -2.327 1.00 0.00 H new ATOM 456 N GLU A 28 -1.324 -9.530 -2.235 1.00 0.00 N ATOM 457 CA GLU A 28 -0.204 -10.277 -1.689 1.00 0.00 C ATOM 458 C GLU A 28 0.024 -9.931 -0.221 1.00 0.00 C ATOM 459 O GLU A 28 0.218 -10.826 0.599 1.00 0.00 O ATOM 460 CB GLU A 28 1.074 -9.974 -2.478 1.00 0.00 C ATOM 461 CG GLU A 28 2.194 -10.913 -2.021 1.00 0.00 C ATOM 462 CD GLU A 28 1.900 -12.341 -2.472 1.00 0.00 C ATOM 463 OE1 GLU A 28 0.954 -12.522 -3.222 1.00 0.00 O ATOM 464 OE2 GLU A 28 2.624 -13.231 -2.059 1.00 0.00 O ATOM 0 H GLU A 28 -1.093 -8.944 -3.037 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.444 -11.337 -1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.893 -10.100 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.371 -8.936 -2.325 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.147 -10.582 -2.434 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.288 -10.878 -0.936 1.00 0.00 H new ATOM 471 N TRP A 29 0.014 -8.642 0.124 1.00 0.00 N ATOM 472 CA TRP A 29 0.242 -8.274 1.518 1.00 0.00 C ATOM 473 C TRP A 29 -0.897 -8.757 2.402 1.00 0.00 C ATOM 474 O TRP A 29 -0.668 -9.202 3.527 1.00 0.00 O ATOM 475 CB TRP A 29 0.383 -6.761 1.729 1.00 0.00 C ATOM 476 CG TRP A 29 1.210 -6.107 0.669 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.819 -5.027 -0.037 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.560 -6.419 0.219 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.815 -4.679 -0.924 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.911 -5.500 -0.803 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.500 -7.398 0.574 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.144 -5.554 -1.444 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.744 -7.449 -0.067 1.00 0.00 C ATOM 484 CH2 TRP A 29 5.068 -6.531 -1.074 1.00 0.00 C ATOM 0 H TRP A 29 -0.143 -7.864 -0.516 1.00 0.00 H new ATOM 0 HA TRP A 29 1.181 -8.755 1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.607 -6.306 1.744 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.834 -6.574 2.703 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.126 -4.515 0.075 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.747 -3.908 -1.588 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.263 -8.116 1.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.384 -4.845 -2.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.461 -8.204 0.218 1.00 0.00 H new ATOM 0 HH2 TRP A 29 6.030 -6.580 -1.562 1.00 0.00 H new ATOM 495 N LEU A 30 -2.125 -8.663 1.902 1.00 0.00 N ATOM 496 CA LEU A 30 -3.273 -9.090 2.699 1.00 0.00 C ATOM 497 C LEU A 30 -3.184 -10.584 3.001 1.00 0.00 C ATOM 498 O LEU A 30 -3.454 -11.011 4.124 1.00 0.00 O ATOM 499 CB LEU A 30 -4.587 -8.765 1.977 1.00 0.00 C ATOM 500 CG LEU A 30 -4.913 -7.273 2.149 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.084 -6.893 1.236 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.285 -6.977 3.620 1.00 0.00 C ATOM 0 H LEU A 30 -2.350 -8.305 0.974 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.258 -8.543 3.642 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.502 -9.010 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.396 -9.374 2.381 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.036 -6.685 1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.313 -5.835 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.814 -7.087 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.959 -7.487 1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.514 -5.917 3.731 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.157 -7.568 3.901 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.447 -7.237 4.267 1.00 0.00 H new ATOM 514 N LYS A 31 -2.796 -11.367 2.001 1.00 0.00 N ATOM 515 CA LYS A 31 -2.669 -12.806 2.178 1.00 0.00 C ATOM 516 C LYS A 31 -1.614 -13.113 3.232 1.00 0.00 C ATOM 517 O LYS A 31 -1.801 -13.980 4.081 1.00 0.00 O ATOM 518 CB LYS A 31 -2.265 -13.463 0.856 1.00 0.00 C ATOM 519 CG LYS A 31 -2.272 -14.986 1.024 1.00 0.00 C ATOM 520 CD LYS A 31 -2.006 -15.657 -0.327 1.00 0.00 C ATOM 521 CE LYS A 31 -0.502 -15.682 -0.609 1.00 0.00 C ATOM 522 NZ LYS A 31 0.194 -16.408 0.489 1.00 0.00 N ATOM 0 H LYS A 31 -2.566 -11.031 1.066 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.631 -13.202 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.955 -13.170 0.065 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.274 -13.123 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.511 -15.285 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.233 -15.313 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.401 -16.673 -0.322 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.524 -15.117 -1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.308 -16.171 -1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.118 -14.665 -0.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.039 -16.882 0.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.477 -15.732 1.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.447 -17.118 0.897 1.00 0.00 H new ATOM 536 N SER A 32 -0.503 -12.395 3.158 1.00 0.00 N ATOM 537 CA SER A 32 0.589 -12.584 4.101 1.00 0.00 C ATOM 538 C SER A 32 0.127 -12.305 5.525 1.00 0.00 C ATOM 539 O SER A 32 0.513 -13.001 6.464 1.00 0.00 O ATOM 540 CB SER A 32 1.733 -11.644 3.742 1.00 0.00 C ATOM 541 OG SER A 32 2.339 -12.091 2.539 1.00 0.00 O ATOM 0 H SER A 32 -0.334 -11.676 2.454 1.00 0.00 H new ATOM 0 HA SER A 32 0.926 -13.619 4.044 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.360 -10.627 3.620 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.467 -11.620 4.547 1.00 0.00 H new ATOM 0 HG SER A 32 1.799 -11.803 1.774 1.00 0.00 H new ATOM 547 N GLY A 33 -0.700 -11.279 5.674 1.00 0.00 N ATOM 548 CA GLY A 33 -1.209 -10.902 6.986 1.00 0.00 C ATOM 549 C GLY A 33 -0.349 -9.808 7.604 1.00 0.00 C ATOM 550 O GLY A 33 -0.441 -9.531 8.799 1.00 0.00 O ATOM 0 H GLY A 33 -1.032 -10.695 4.906 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.238 -10.555 6.896 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.223 -11.774 7.640 1.00 0.00 H new ATOM 554 N ALA A 34 0.485 -9.188 6.780 1.00 0.00 N ATOM 555 CA ALA A 34 1.356 -8.124 7.253 1.00 0.00 C ATOM 556 C ALA A 34 0.538 -7.018 7.912 1.00 0.00 C ATOM 557 O ALA A 34 -0.651 -7.190 8.193 1.00 0.00 O ATOM 558 CB ALA A 34 2.158 -7.552 6.082 1.00 0.00 C ATOM 0 H ALA A 34 0.576 -9.403 5.787 1.00 0.00 H new ATOM 0 HA ALA A 34 2.042 -8.536 7.993 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.809 -6.755 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.763 -8.341 5.635 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.474 -7.152 5.334 1.00 0.00 H new ATOM 564 N THR A 35 1.183 -5.880 8.151 1.00 0.00 N ATOM 565 CA THR A 35 0.524 -4.734 8.769 1.00 0.00 C ATOM 566 C THR A 35 0.426 -3.596 7.756 1.00 0.00 C ATOM 567 O THR A 35 1.290 -3.467 6.891 1.00 0.00 O ATOM 568 CB THR A 35 1.332 -4.266 9.987 1.00 0.00 C ATOM 569 OG1 THR A 35 2.491 -3.564 9.551 1.00 0.00 O ATOM 570 CG2 THR A 35 1.750 -5.484 10.817 1.00 0.00 C ATOM 0 H THR A 35 2.166 -5.727 7.925 1.00 0.00 H new ATOM 0 HA THR A 35 -0.476 -5.024 9.090 1.00 0.00 H new ATOM 0 HB THR A 35 0.719 -3.603 10.597 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.005 -3.265 10.330 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.324 -5.155 11.683 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.861 -6.018 11.153 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.363 -6.147 10.207 1.00 0.00 H new ATOM 578 N TYR A 36 -0.619 -2.791 7.870 1.00 0.00 N ATOM 579 CA TYR A 36 -0.818 -1.680 6.944 1.00 0.00 C ATOM 580 C TYR A 36 0.372 -0.730 6.981 1.00 0.00 C ATOM 581 O TYR A 36 0.838 -0.263 5.940 1.00 0.00 O ATOM 582 CB TYR A 36 -2.084 -0.910 7.321 1.00 0.00 C ATOM 583 CG TYR A 36 -3.254 -1.860 7.427 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.631 -2.651 6.330 1.00 0.00 C ATOM 585 CD2 TYR A 36 -3.970 -1.942 8.627 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.722 -3.522 6.438 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.060 -2.813 8.734 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.437 -3.602 7.639 1.00 0.00 C ATOM 589 OH TYR A 36 -6.508 -4.460 7.746 1.00 0.00 O ATOM 0 H TYR A 36 -1.339 -2.882 8.587 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.918 -2.087 5.938 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.937 -0.394 8.270 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.292 -0.146 6.572 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.080 -2.588 5.403 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.681 -1.333 9.471 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -5.012 -4.132 5.595 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.611 -2.877 9.661 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.892 -4.394 8.645 1.00 0.00 H new ATOM 599 N GLU A 37 0.858 -0.439 8.184 1.00 0.00 N ATOM 600 CA GLU A 37 1.989 0.460 8.332 1.00 0.00 C ATOM 601 C GLU A 37 3.222 -0.109 7.642 1.00 0.00 C ATOM 602 O GLU A 37 3.877 0.558 6.858 1.00 0.00 O ATOM 603 CB GLU A 37 2.293 0.675 9.819 1.00 0.00 C ATOM 604 CG GLU A 37 3.404 1.715 9.973 1.00 0.00 C ATOM 605 CD GLU A 37 3.660 1.986 11.452 1.00 0.00 C ATOM 606 OE1 GLU A 37 2.807 1.640 12.252 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.708 2.530 11.763 1.00 0.00 O ATOM 0 H GLU A 37 0.489 -0.810 9.059 1.00 0.00 H new ATOM 0 HA GLU A 37 1.733 1.413 7.868 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.395 1.008 10.339 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.596 -0.266 10.278 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.317 1.358 9.496 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.122 2.639 9.469 1.00 0.00 H new ATOM 614 N GLN A 38 3.550 -1.342 7.940 1.00 0.00 N ATOM 615 CA GLN A 38 4.727 -1.944 7.335 1.00 0.00 C ATOM 616 C GLN A 38 4.626 -1.931 5.810 1.00 0.00 C ATOM 617 O GLN A 38 5.623 -1.692 5.120 1.00 0.00 O ATOM 618 CB GLN A 38 4.887 -3.371 7.843 1.00 0.00 C ATOM 619 CG GLN A 38 6.210 -3.952 7.347 1.00 0.00 C ATOM 620 CD GLN A 38 6.348 -5.390 7.845 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.376 -6.142 7.828 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.498 -5.823 8.287 1.00 0.00 N ATOM 0 H GLN A 38 3.035 -1.943 8.583 1.00 0.00 H new ATOM 0 HA GLN A 38 5.603 -1.360 7.617 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.859 -3.384 8.933 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.056 -3.986 7.496 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.246 -3.927 6.258 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.043 -3.349 7.707 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.306 -5.200 8.302 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.588 -6.784 8.617 1.00 0.00 H new ATOM 631 N ILE A 39 3.441 -2.228 5.297 1.00 0.00 N ATOM 632 CA ILE A 39 3.235 -2.276 3.860 1.00 0.00 C ATOM 633 C ILE A 39 3.432 -0.899 3.223 1.00 0.00 C ATOM 634 O ILE A 39 4.118 -0.781 2.202 1.00 0.00 O ATOM 635 CB ILE A 39 1.843 -2.807 3.564 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.750 -4.252 4.050 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.601 -2.792 2.053 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.279 -4.628 4.195 1.00 0.00 C ATOM 0 H ILE A 39 2.612 -2.438 5.853 1.00 0.00 H new ATOM 0 HA ILE A 39 3.977 -2.946 3.426 1.00 0.00 H new ATOM 0 HB ILE A 39 1.103 -2.185 4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.242 -4.920 3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.264 -4.363 5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.602 -3.173 1.841 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.687 -1.771 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.342 -3.421 1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.199 -5.658 4.542 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.197 -3.964 4.917 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.218 -4.530 3.230 1.00 0.00 H new ATOM 650 N LYS A 40 2.885 0.181 3.819 1.00 0.00 N ATOM 651 CA LYS A 40 3.127 1.481 3.202 1.00 0.00 C ATOM 652 C LYS A 40 4.587 1.819 3.332 1.00 0.00 C ATOM 653 O LYS A 40 5.090 2.512 2.476 1.00 0.00 O ATOM 654 CB LYS A 40 2.308 2.661 3.730 1.00 0.00 C ATOM 655 CG LYS A 40 2.396 2.741 5.251 1.00 0.00 C ATOM 656 CD LYS A 40 1.942 4.135 5.698 1.00 0.00 C ATOM 657 CE LYS A 40 2.059 4.265 7.218 1.00 0.00 C ATOM 658 NZ LYS A 40 1.792 5.673 7.614 1.00 0.00 N ATOM 0 H LYS A 40 2.315 0.178 4.665 1.00 0.00 H new ATOM 0 HA LYS A 40 2.801 1.354 2.170 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.673 3.589 3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.267 2.552 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.768 1.975 5.706 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.418 2.553 5.581 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.551 4.897 5.212 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.911 4.306 5.389 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.350 3.597 7.707 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.055 3.966 7.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.391 5.694 8.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.681 6.212 7.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.117 6.099 6.947 1.00 0.00 H new ATOM 672 N GLU A 41 5.227 1.394 4.431 1.00 0.00 N ATOM 673 CA GLU A 41 6.629 1.697 4.641 1.00 0.00 C ATOM 674 C GLU A 41 7.448 1.167 3.485 1.00 0.00 C ATOM 675 O GLU A 41 8.246 1.905 2.920 1.00 0.00 O ATOM 676 CB GLU A 41 7.131 1.078 5.948 1.00 0.00 C ATOM 677 CG GLU A 41 8.585 1.493 6.179 1.00 0.00 C ATOM 678 CD GLU A 41 9.059 0.946 7.518 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.257 0.941 7.744 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.213 0.537 8.296 1.00 0.00 O ATOM 0 H GLU A 41 4.793 0.846 5.174 1.00 0.00 H new ATOM 0 HA GLU A 41 6.739 2.780 4.703 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.510 1.407 6.781 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.054 -0.008 5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.215 1.114 5.375 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.671 2.580 6.166 1.00 0.00 H new ATOM 687 N TRP A 42 7.220 -0.094 3.123 1.00 0.00 N ATOM 688 CA TRP A 42 7.943 -0.689 2.005 1.00 0.00 C ATOM 689 C TRP A 42 7.656 0.099 0.735 1.00 0.00 C ATOM 690 O TRP A 42 8.551 0.375 -0.063 1.00 0.00 O ATOM 691 CB TRP A 42 7.489 -2.138 1.756 1.00 0.00 C ATOM 692 CG TRP A 42 7.820 -3.060 2.896 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.917 -3.002 3.698 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.051 -4.209 3.347 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.857 -4.046 4.606 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.725 -4.815 4.429 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.834 -4.772 2.921 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.216 -5.948 5.065 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.318 -5.910 3.557 1.00 0.00 C ATOM 700 CH2 TRP A 42 6.006 -6.497 4.627 1.00 0.00 C ATOM 0 H TRP A 42 6.551 -0.714 3.580 1.00 0.00 H new ATOM 0 HA TRP A 42 9.004 -0.672 2.254 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.413 -2.152 1.585 1.00 0.00 H new ATOM 0 HB3 TRP A 42 7.961 -2.510 0.846 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.704 -2.265 3.637 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.564 -4.225 5.319 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.294 -4.325 2.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.752 -6.397 5.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.385 -6.337 3.220 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.603 -7.373 5.113 1.00 0.00 H new ATOM 711 N ILE A 43 6.391 0.449 0.551 1.00 0.00 N ATOM 712 CA ILE A 43 5.984 1.175 -0.649 1.00 0.00 C ATOM 713 C ILE A 43 6.630 2.551 -0.740 1.00 0.00 C ATOM 714 O ILE A 43 7.128 2.940 -1.793 1.00 0.00 O ATOM 715 CB ILE A 43 4.459 1.330 -0.673 1.00 0.00 C ATOM 716 CG1 ILE A 43 3.807 -0.039 -0.853 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.045 2.223 -1.842 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.298 0.084 -0.628 1.00 0.00 C ATOM 0 H ILE A 43 5.636 0.247 1.206 1.00 0.00 H new ATOM 0 HA ILE A 43 6.319 0.592 -1.507 1.00 0.00 H new ATOM 0 HB ILE A 43 4.137 1.778 0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.007 -0.421 -1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.234 -0.753 -0.149 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.960 2.329 -1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.504 3.205 -1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.375 1.773 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.830 -0.892 -0.756 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.109 0.447 0.382 1.00 0.00 H new ATOM 0 HD13 ILE A 43 1.878 0.785 -1.350 1.00 0.00 H new ATOM 730 N GLU A 44 6.622 3.302 0.341 1.00 0.00 N ATOM 731 CA GLU A 44 7.191 4.620 0.290 1.00 0.00 C ATOM 732 C GLU A 44 8.707 4.539 0.090 1.00 0.00 C ATOM 733 O GLU A 44 9.251 5.347 -0.656 1.00 0.00 O ATOM 734 CB GLU A 44 6.734 5.480 1.499 1.00 0.00 C ATOM 735 CG GLU A 44 7.305 4.970 2.842 1.00 0.00 C ATOM 736 CD GLU A 44 8.088 6.067 3.568 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.248 6.250 3.247 1.00 0.00 O ATOM 738 OE2 GLU A 44 7.513 6.704 4.439 1.00 0.00 O ATOM 0 H GLU A 44 6.236 3.026 1.244 1.00 0.00 H new ATOM 0 HA GLU A 44 6.809 5.151 -0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.047 6.513 1.344 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.645 5.481 1.548 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.490 4.622 3.477 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.956 4.115 2.661 1.00 0.00 H new ATOM 745 N ASN A 45 9.371 3.538 0.686 1.00 0.00 N ATOM 746 CA ASN A 45 10.807 3.380 0.494 1.00 0.00 C ATOM 747 C ASN A 45 11.120 3.117 -0.986 1.00 0.00 C ATOM 748 O ASN A 45 12.057 3.695 -1.541 1.00 0.00 O ATOM 749 CB ASN A 45 11.315 2.213 1.353 1.00 0.00 C ATOM 750 CG ASN A 45 12.800 1.982 1.097 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.591 2.926 1.136 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.232 0.775 0.844 1.00 0.00 N ATOM 0 H ASN A 45 8.940 2.841 1.293 1.00 0.00 H new ATOM 0 HA ASN A 45 11.310 4.298 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.149 2.429 2.408 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.753 1.308 1.121 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.225 0.613 0.678 1.00 0.00 H new ATOM 0 HD22 ASN A 45 12.576 -0.005 0.812 1.00 0.00 H new