USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=12 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 Set 1.1: A 21 SER OG : rot -20:sc= 1.01 USER MOD Set 1.2: A 22 HIS : no HE2:sc= 0.25 K(o=1.3,f=-2) USER MOD Single : A 10 SER OG : rot -27:sc= 0.983 USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= -0.885! (180deg=-3.71!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 20 LYS NZ :NH3+ 161:sc= -0.0546 (180deg=-0.454) USER MOD Single : A 25 LYS NZ :NH3+ -139:sc= -0.118 (180deg=-1.92) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.0903 (180deg=-0.694) USER MOD Single : A 32 SER OG : rot -7:sc= 0.567 USER MOD Single : A 35 THR OG1 : rot 156:sc= 0.397 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -3.84! C(o=-3.8!,f=-4.4!) USER MOD Single : A 40 LYS NZ :NH3+ 163:sc= -4.91! (180deg=-5.59!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N ALA A 2 -11.838 -1.678 0.639 1.00 0.00 N ATOM 22 CA ALA A 2 -12.091 -0.244 0.606 1.00 0.00 C ATOM 23 C ALA A 2 -11.425 0.441 1.791 1.00 0.00 C ATOM 24 O ALA A 2 -10.878 1.533 1.671 1.00 0.00 O ATOM 25 CB ALA A 2 -13.592 0.008 0.653 1.00 0.00 C ATOM 0 HA ALA A 2 -11.676 0.165 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.782 1.081 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -14.067 -0.464 -0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -14.003 -0.412 1.571 1.00 0.00 H new ATOM 31 N GLY A 3 -11.465 -0.218 2.940 1.00 0.00 N ATOM 32 CA GLY A 3 -10.852 0.332 4.134 1.00 0.00 C ATOM 33 C GLY A 3 -9.349 0.476 3.938 1.00 0.00 C ATOM 34 O GLY A 3 -8.769 1.492 4.315 1.00 0.00 O ATOM 0 H GLY A 3 -11.912 -1.126 3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.291 1.304 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.054 -0.317 4.986 1.00 0.00 H new ATOM 38 N LEU A 4 -8.734 -0.549 3.344 1.00 0.00 N ATOM 39 CA LEU A 4 -7.289 -0.542 3.100 1.00 0.00 C ATOM 40 C LEU A 4 -6.910 0.638 2.214 1.00 0.00 C ATOM 41 O LEU A 4 -5.935 1.348 2.504 1.00 0.00 O ATOM 42 CB LEU A 4 -6.886 -1.869 2.427 1.00 0.00 C ATOM 43 CG LEU A 4 -5.380 -1.894 2.080 1.00 0.00 C ATOM 44 CD1 LEU A 4 -5.073 -0.986 0.870 1.00 0.00 C ATOM 45 CD2 LEU A 4 -4.555 -1.448 3.298 1.00 0.00 C ATOM 0 H LEU A 4 -9.211 -1.392 3.024 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.760 -0.441 4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.121 -2.701 3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.472 -2.010 1.519 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.107 -2.915 1.814 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.006 -1.023 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -5.636 -1.332 0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.360 0.040 1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.495 -1.468 3.046 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.842 -0.435 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.743 -2.124 4.132 1.00 0.00 H new ATOM 57 N LEU A 5 -7.693 0.855 1.161 1.00 0.00 N ATOM 58 CA LEU A 5 -7.437 1.968 0.253 1.00 0.00 C ATOM 59 C LEU A 5 -7.577 3.305 0.991 1.00 0.00 C ATOM 60 O LEU A 5 -6.751 4.196 0.837 1.00 0.00 O ATOM 61 CB LEU A 5 -8.446 1.926 -0.906 1.00 0.00 C ATOM 62 CG LEU A 5 -8.188 0.710 -1.801 1.00 0.00 C ATOM 63 CD1 LEU A 5 -9.314 0.608 -2.839 1.00 0.00 C ATOM 64 CD2 LEU A 5 -6.836 0.856 -2.520 1.00 0.00 C ATOM 0 H LEU A 5 -8.501 0.282 0.917 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.421 1.878 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.461 1.885 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.370 2.840 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.163 -0.191 -1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.139 -0.255 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.270 0.493 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.333 1.514 -3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.665 -0.015 -3.153 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.846 1.756 -3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.038 0.931 -1.782 1.00 0.00 H new ATOM 76 N ARG A 6 -8.624 3.434 1.803 1.00 0.00 N ATOM 77 CA ARG A 6 -8.851 4.669 2.555 1.00 0.00 C ATOM 78 C ARG A 6 -7.667 4.958 3.464 1.00 0.00 C ATOM 79 O ARG A 6 -7.205 6.093 3.559 1.00 0.00 O ATOM 80 CB ARG A 6 -10.111 4.544 3.419 1.00 0.00 C ATOM 81 CG ARG A 6 -10.443 5.907 4.069 1.00 0.00 C ATOM 82 CD ARG A 6 -11.078 5.690 5.440 1.00 0.00 C ATOM 83 NE ARG A 6 -11.466 6.977 6.011 1.00 0.00 N ATOM 84 CZ ARG A 6 -12.601 7.574 5.658 1.00 0.00 C ATOM 85 NH1 ARG A 6 -12.894 8.754 6.129 1.00 0.00 N ATOM 86 NH2 ARG A 6 -13.423 6.986 4.837 1.00 0.00 N ATOM 0 H ARG A 6 -9.323 2.707 1.957 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.975 5.482 1.839 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.949 4.209 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.959 3.791 4.192 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.535 6.502 4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.123 6.469 3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.951 5.043 5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.374 5.185 6.102 1.00 0.00 H new ATOM 0 HE ARG A 6 -10.855 7.426 6.693 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.252 9.221 6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.765 9.210 5.857 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.197 6.065 4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.292 7.447 4.569 1.00 0.00 H new ATOM 100 N PHE A 7 -7.198 3.927 4.143 1.00 0.00 N ATOM 101 CA PHE A 7 -6.083 4.072 5.053 1.00 0.00 C ATOM 102 C PHE A 7 -4.838 4.558 4.315 1.00 0.00 C ATOM 103 O PHE A 7 -4.138 5.476 4.768 1.00 0.00 O ATOM 104 CB PHE A 7 -5.783 2.711 5.679 1.00 0.00 C ATOM 105 CG PHE A 7 -4.708 2.842 6.731 1.00 0.00 C ATOM 106 CD1 PHE A 7 -3.378 2.516 6.424 1.00 0.00 C ATOM 107 CD2 PHE A 7 -5.042 3.288 8.009 1.00 0.00 C ATOM 108 CE1 PHE A 7 -2.387 2.635 7.399 1.00 0.00 C ATOM 109 CE2 PHE A 7 -4.052 3.410 8.988 1.00 0.00 C ATOM 110 CZ PHE A 7 -2.722 3.086 8.685 1.00 0.00 C ATOM 0 H PHE A 7 -7.574 2.981 4.080 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.345 4.804 5.817 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.689 2.301 6.125 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.462 2.011 4.907 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.121 2.173 5.433 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.066 3.539 8.243 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.364 2.380 7.164 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.312 3.754 9.978 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.956 3.183 9.440 1.00 0.00 H new ATOM 120 N LEU A 8 -4.552 3.929 3.182 1.00 0.00 N ATOM 121 CA LEU A 8 -3.373 4.305 2.422 1.00 0.00 C ATOM 122 C LEU A 8 -3.480 5.746 1.963 1.00 0.00 C ATOM 123 O LEU A 8 -2.508 6.487 1.978 1.00 0.00 O ATOM 124 CB LEU A 8 -3.172 3.373 1.220 1.00 0.00 C ATOM 125 CG LEU A 8 -2.568 2.024 1.666 1.00 0.00 C ATOM 126 CD1 LEU A 8 -2.473 1.097 0.448 1.00 0.00 C ATOM 127 CD2 LEU A 8 -1.157 2.229 2.284 1.00 0.00 C ATOM 0 H LEU A 8 -5.107 3.174 2.779 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.504 4.208 3.073 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.127 3.202 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.514 3.848 0.492 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.210 1.579 2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.047 0.140 0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.469 0.936 0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.835 1.554 -0.308 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.751 1.265 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.498 2.681 1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.232 2.884 3.152 1.00 0.00 H new ATOM 139 N LEU A 9 -4.662 6.139 1.526 1.00 0.00 N ATOM 140 CA LEU A 9 -4.874 7.500 1.057 1.00 0.00 C ATOM 141 C LEU A 9 -4.656 8.524 2.172 1.00 0.00 C ATOM 142 O LEU A 9 -4.012 9.553 1.961 1.00 0.00 O ATOM 143 CB LEU A 9 -6.297 7.631 0.535 1.00 0.00 C ATOM 144 CG LEU A 9 -6.525 9.029 -0.048 1.00 0.00 C ATOM 145 CD1 LEU A 9 -5.598 9.249 -1.250 1.00 0.00 C ATOM 146 CD2 LEU A 9 -7.984 9.151 -0.499 1.00 0.00 C ATOM 0 H LEU A 9 -5.487 5.541 1.485 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.151 7.701 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.482 6.877 -0.230 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.006 7.447 1.342 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.308 9.780 0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.765 10.245 -1.661 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.560 9.157 -0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.810 8.501 -2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.154 10.144 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.194 8.398 -1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.643 8.998 0.356 1.00 0.00 H new ATOM 158 N SER A 10 -5.197 8.246 3.352 1.00 0.00 N ATOM 159 CA SER A 10 -5.059 9.169 4.467 1.00 0.00 C ATOM 160 C SER A 10 -3.597 9.335 4.835 1.00 0.00 C ATOM 161 O SER A 10 -3.159 10.431 5.194 1.00 0.00 O ATOM 162 CB SER A 10 -5.835 8.651 5.669 1.00 0.00 C ATOM 163 OG SER A 10 -5.332 7.370 6.021 1.00 0.00 O ATOM 0 H SER A 10 -5.728 7.400 3.558 1.00 0.00 H new ATOM 0 HA SER A 10 -5.461 10.138 4.170 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.735 9.339 6.508 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.897 8.588 5.434 1.00 0.00 H new ATOM 0 HG SER A 10 -4.951 6.939 5.228 1.00 0.00 H new ATOM 169 N LYS A 11 -2.841 8.252 4.753 1.00 0.00 N ATOM 170 CA LYS A 11 -1.426 8.328 5.091 1.00 0.00 C ATOM 171 C LYS A 11 -0.640 9.071 4.004 1.00 0.00 C ATOM 172 O LYS A 11 0.228 9.894 4.309 1.00 0.00 O ATOM 173 CB LYS A 11 -0.852 6.922 5.282 1.00 0.00 C ATOM 174 CG LYS A 11 -1.477 6.250 6.517 1.00 0.00 C ATOM 175 CD LYS A 11 -0.995 6.942 7.803 1.00 0.00 C ATOM 176 CE LYS A 11 -1.158 5.997 8.994 1.00 0.00 C ATOM 177 NZ LYS A 11 -2.608 5.745 9.211 1.00 0.00 N ATOM 0 H LYS A 11 -3.171 7.331 4.463 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.330 8.884 6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.047 6.319 4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.230 6.977 5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.564 6.299 6.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.207 5.194 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.050 7.234 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.566 7.855 7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.636 5.059 8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.713 6.435 9.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.845 5.918 10.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.165 6.383 8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.829 4.758 8.968 1.00 0.00 H new ATOM 191 N GLY A 12 -0.932 8.776 2.740 1.00 0.00 N ATOM 192 CA GLY A 12 -0.243 9.422 1.623 1.00 0.00 C ATOM 193 C GLY A 12 -0.972 9.150 0.307 1.00 0.00 C ATOM 194 O GLY A 12 -1.760 8.212 0.205 1.00 0.00 O ATOM 0 H GLY A 12 -1.639 8.095 2.462 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.186 10.496 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.781 9.054 1.560 1.00 0.00 H new ATOM 198 N ARG A 13 -0.698 9.973 -0.699 1.00 0.00 N ATOM 199 CA ARG A 13 -1.323 9.816 -2.004 1.00 0.00 C ATOM 200 C ARG A 13 -0.537 8.834 -2.860 1.00 0.00 C ATOM 201 O ARG A 13 -1.099 8.127 -3.701 1.00 0.00 O ATOM 202 CB ARG A 13 -1.388 11.168 -2.710 1.00 0.00 C ATOM 203 CG ARG A 13 -2.353 12.085 -1.960 1.00 0.00 C ATOM 204 CD ARG A 13 -2.413 13.440 -2.665 1.00 0.00 C ATOM 205 NE ARG A 13 -1.118 14.102 -2.566 1.00 0.00 N ATOM 206 CZ ARG A 13 -0.785 14.802 -1.485 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.381 15.386 -1.414 1.00 0.00 N ATOM 208 NH2 ARG A 13 -1.624 14.903 -0.490 1.00 0.00 N ATOM 0 H ARG A 13 -0.047 10.755 -0.634 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.331 9.428 -1.861 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.396 11.619 -2.749 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.719 11.037 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.346 11.636 -1.925 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.024 12.213 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.684 13.305 -3.712 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.186 14.062 -2.214 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.456 14.027 -3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.039 15.306 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.633 15.922 -0.584 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.534 14.445 -0.542 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.369 15.440 0.339 1.00 0.00 H new ATOM 222 N ALA A 14 0.774 8.812 -2.657 1.00 0.00 N ATOM 223 CA ALA A 14 1.639 7.932 -3.428 1.00 0.00 C ATOM 224 C ALA A 14 1.295 6.468 -3.171 1.00 0.00 C ATOM 225 O ALA A 14 1.248 5.665 -4.102 1.00 0.00 O ATOM 226 CB ALA A 14 3.100 8.205 -3.066 1.00 0.00 C ATOM 0 H ALA A 14 1.258 9.390 -1.970 1.00 0.00 H new ATOM 0 HA ALA A 14 1.486 8.132 -4.488 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.747 7.545 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.343 9.243 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.252 8.021 -2.002 1.00 0.00 H new ATOM 232 N LEU A 15 1.046 6.127 -1.913 1.00 0.00 N ATOM 233 CA LEU A 15 0.706 4.757 -1.558 1.00 0.00 C ATOM 234 C LEU A 15 -0.610 4.352 -2.230 1.00 0.00 C ATOM 235 O LEU A 15 -0.751 3.238 -2.725 1.00 0.00 O ATOM 236 CB LEU A 15 0.554 4.643 -0.041 1.00 0.00 C ATOM 237 CG LEU A 15 1.742 5.316 0.675 1.00 0.00 C ATOM 238 CD1 LEU A 15 1.390 5.551 2.144 1.00 0.00 C ATOM 239 CD2 LEU A 15 2.983 4.422 0.594 1.00 0.00 C ATOM 0 H LEU A 15 1.073 6.776 -1.127 1.00 0.00 H new ATOM 0 HA LEU A 15 1.502 4.095 -1.898 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.379 5.111 0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.496 3.593 0.246 1.00 0.00 H new ATOM 0 HG LEU A 15 1.951 6.268 0.188 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.231 6.027 2.648 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.515 6.198 2.210 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.173 4.596 2.623 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.815 4.908 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.774 3.465 1.072 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.244 4.256 -0.451 1.00 0.00 H new ATOM 251 N TYR A 16 -1.558 5.273 -2.246 1.00 0.00 N ATOM 252 CA TYR A 16 -2.852 5.015 -2.863 1.00 0.00 C ATOM 253 C TYR A 16 -2.677 4.727 -4.351 1.00 0.00 C ATOM 254 O TYR A 16 -3.243 3.777 -4.886 1.00 0.00 O ATOM 255 CB TYR A 16 -3.765 6.229 -2.678 1.00 0.00 C ATOM 256 CG TYR A 16 -5.051 6.012 -3.430 1.00 0.00 C ATOM 257 CD1 TYR A 16 -5.236 6.609 -4.683 1.00 0.00 C ATOM 258 CD2 TYR A 16 -6.058 5.207 -2.881 1.00 0.00 C ATOM 259 CE1 TYR A 16 -6.428 6.406 -5.389 1.00 0.00 C ATOM 260 CE2 TYR A 16 -7.252 5.003 -3.587 1.00 0.00 C ATOM 261 CZ TYR A 16 -7.437 5.602 -4.841 1.00 0.00 C ATOM 262 OH TYR A 16 -8.611 5.400 -5.537 1.00 0.00 O ATOM 0 H TYR A 16 -1.459 6.204 -1.841 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.304 4.146 -2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.973 6.383 -1.619 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.268 7.129 -3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.458 7.227 -5.106 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.915 4.744 -1.916 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.570 6.868 -6.355 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.030 4.384 -3.165 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.203 4.818 -5.017 1.00 0.00 H new ATOM 272 N ASN A 17 -1.883 5.554 -5.015 1.00 0.00 N ATOM 273 CA ASN A 17 -1.643 5.378 -6.439 1.00 0.00 C ATOM 274 C ASN A 17 -0.994 4.021 -6.706 1.00 0.00 C ATOM 275 O ASN A 17 -1.366 3.317 -7.646 1.00 0.00 O ATOM 276 CB ASN A 17 -0.734 6.492 -6.949 1.00 0.00 C ATOM 277 CG ASN A 17 -0.474 6.310 -8.438 1.00 0.00 C ATOM 278 OD1 ASN A 17 -1.367 5.911 -9.183 1.00 0.00 O ATOM 279 ND2 ASN A 17 0.707 6.582 -8.914 1.00 0.00 N ATOM 0 H ASN A 17 -1.398 6.347 -4.595 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.598 5.419 -6.963 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.197 7.462 -6.768 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.209 6.482 -6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.895 6.464 -9.910 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.444 6.913 -8.291 1.00 0.00 H new ATOM 286 N TRP A 18 -0.030 3.665 -5.859 1.00 0.00 N ATOM 287 CA TRP A 18 0.674 2.393 -5.968 1.00 0.00 C ATOM 288 C TRP A 18 -0.308 1.223 -5.845 1.00 0.00 C ATOM 289 O TRP A 18 -0.257 0.280 -6.633 1.00 0.00 O ATOM 290 CB TRP A 18 1.740 2.321 -4.860 1.00 0.00 C ATOM 291 CG TRP A 18 2.206 0.912 -4.671 1.00 0.00 C ATOM 292 CD1 TRP A 18 1.732 0.058 -3.735 1.00 0.00 C ATOM 293 CD2 TRP A 18 3.232 0.189 -5.405 1.00 0.00 C ATOM 294 NE1 TRP A 18 2.390 -1.155 -3.861 1.00 0.00 N ATOM 295 CE2 TRP A 18 3.326 -1.121 -4.879 1.00 0.00 C ATOM 296 CE3 TRP A 18 4.078 0.537 -6.477 1.00 0.00 C ATOM 297 CZ2 TRP A 18 4.230 -2.054 -5.397 1.00 0.00 C ATOM 298 CZ3 TRP A 18 4.989 -0.395 -6.996 1.00 0.00 C ATOM 299 CH2 TRP A 18 5.064 -1.690 -6.460 1.00 0.00 C ATOM 0 H TRP A 18 0.282 4.248 -5.083 1.00 0.00 H new ATOM 0 HA TRP A 18 1.155 2.324 -6.944 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.586 2.958 -5.119 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.328 2.702 -3.926 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.966 0.285 -3.008 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.207 -1.971 -3.276 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.025 1.528 -6.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.284 -3.049 -4.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 5.637 -0.114 -7.813 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.764 -2.404 -6.867 1.00 0.00 H new ATOM 310 N ALA A 19 -1.188 1.284 -4.843 1.00 0.00 N ATOM 311 CA ALA A 19 -2.167 0.224 -4.619 1.00 0.00 C ATOM 312 C ALA A 19 -3.100 0.078 -5.814 1.00 0.00 C ATOM 313 O ALA A 19 -3.431 -1.035 -6.226 1.00 0.00 O ATOM 314 CB ALA A 19 -2.992 0.533 -3.367 1.00 0.00 C ATOM 0 H ALA A 19 -1.241 2.055 -4.177 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.626 -0.712 -4.484 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.720 -0.262 -3.206 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.331 0.600 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.513 1.481 -3.499 1.00 0.00 H new ATOM 320 N LYS A 20 -3.525 1.207 -6.365 1.00 0.00 N ATOM 321 CA LYS A 20 -4.419 1.193 -7.519 1.00 0.00 C ATOM 322 C LYS A 20 -3.730 0.566 -8.729 1.00 0.00 C ATOM 323 O LYS A 20 -4.315 -0.253 -9.436 1.00 0.00 O ATOM 324 CB LYS A 20 -4.853 2.618 -7.868 1.00 0.00 C ATOM 325 CG LYS A 20 -5.878 2.571 -9.001 1.00 0.00 C ATOM 326 CD LYS A 20 -6.363 3.985 -9.310 1.00 0.00 C ATOM 327 CE LYS A 20 -7.400 3.936 -10.437 1.00 0.00 C ATOM 328 NZ LYS A 20 -8.593 3.155 -9.997 1.00 0.00 N ATOM 0 H LYS A 20 -3.269 2.138 -6.036 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.295 0.597 -7.261 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.284 3.104 -6.993 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.989 3.210 -8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.432 2.126 -9.890 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.721 1.940 -8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.801 4.434 -8.418 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.522 4.613 -9.603 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.698 4.948 -10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.963 3.479 -11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.403 3.385 -10.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.386 2.138 -10.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.822 3.397 -9.012 1.00 0.00 H new ATOM 342 N SER A 21 -2.484 0.970 -8.959 1.00 0.00 N ATOM 343 CA SER A 21 -1.706 0.468 -10.093 1.00 0.00 C ATOM 344 C SER A 21 -1.474 -1.045 -10.003 1.00 0.00 C ATOM 345 O SER A 21 -1.566 -1.751 -11.008 1.00 0.00 O ATOM 346 CB SER A 21 -0.355 1.195 -10.155 1.00 0.00 C ATOM 347 OG SER A 21 0.352 0.983 -8.940 1.00 0.00 O ATOM 0 H SER A 21 -1.989 1.644 -8.376 1.00 0.00 H new ATOM 0 HA SER A 21 -2.278 0.663 -11.000 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.230 0.827 -10.998 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.511 2.262 -10.317 1.00 0.00 H new ATOM 0 HG SER A 21 -0.278 0.718 -8.237 1.00 0.00 H new ATOM 353 N HIS A 22 -1.169 -1.540 -8.796 1.00 0.00 N ATOM 354 CA HIS A 22 -0.923 -2.970 -8.597 1.00 0.00 C ATOM 355 C HIS A 22 -1.800 -3.505 -7.475 1.00 0.00 C ATOM 356 O HIS A 22 -1.380 -3.566 -6.319 1.00 0.00 O ATOM 357 CB HIS A 22 0.550 -3.197 -8.250 1.00 0.00 C ATOM 358 CG HIS A 22 1.382 -2.936 -9.465 1.00 0.00 C ATOM 359 ND1 HIS A 22 1.679 -1.651 -9.899 1.00 0.00 N ATOM 360 CD2 HIS A 22 1.961 -3.783 -10.367 1.00 0.00 C ATOM 361 CE1 HIS A 22 2.402 -1.768 -11.026 1.00 0.00 C ATOM 362 NE2 HIS A 22 2.602 -3.048 -11.356 1.00 0.00 N ATOM 0 H HIS A 22 -1.088 -0.975 -7.951 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.166 -3.500 -9.518 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.852 -2.536 -7.438 1.00 0.00 H new ATOM 0 HB3 HIS A 22 0.702 -4.219 -7.902 1.00 0.00 H new ATOM 0 HD1 HIS A 22 1.400 -0.780 -9.447 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.926 -4.861 -10.318 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.776 -0.930 -11.596 1.00 0.00 H new ATOM 371 N VAL A 23 -3.015 -3.902 -7.833 1.00 0.00 N ATOM 372 CA VAL A 23 -3.950 -4.453 -6.866 1.00 0.00 C ATOM 373 C VAL A 23 -3.431 -5.788 -6.363 1.00 0.00 C ATOM 374 O VAL A 23 -3.773 -6.252 -5.274 1.00 0.00 O ATOM 375 CB VAL A 23 -5.326 -4.620 -7.508 1.00 0.00 C ATOM 376 CG1 VAL A 23 -5.833 -3.254 -7.989 1.00 0.00 C ATOM 377 CG2 VAL A 23 -5.217 -5.565 -8.709 1.00 0.00 C ATOM 0 H VAL A 23 -3.374 -3.852 -8.786 1.00 0.00 H new ATOM 0 HA VAL A 23 -4.044 -3.770 -6.022 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.020 -5.034 -6.776 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -6.815 -3.371 -8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.908 -2.574 -7.140 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.137 -2.845 -8.721 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.198 -5.685 -9.168 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.524 -5.147 -9.439 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -4.851 -6.536 -8.376 1.00 0.00 H new ATOM 387 N GLY A 24 -2.601 -6.406 -7.182 1.00 0.00 N ATOM 388 CA GLY A 24 -2.021 -7.685 -6.833 1.00 0.00 C ATOM 389 C GLY A 24 -1.155 -7.549 -5.586 1.00 0.00 C ATOM 390 O GLY A 24 -1.176 -8.401 -4.709 1.00 0.00 O ATOM 0 H GLY A 24 -2.315 -6.043 -8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.811 -8.415 -6.658 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.420 -8.058 -7.662 1.00 0.00 H new ATOM 394 N LYS A 25 -0.402 -6.453 -5.497 1.00 0.00 N ATOM 395 CA LYS A 25 0.460 -6.226 -4.338 1.00 0.00 C ATOM 396 C LYS A 25 -0.379 -6.111 -3.066 1.00 0.00 C ATOM 397 O LYS A 25 0.005 -6.639 -2.005 1.00 0.00 O ATOM 398 CB LYS A 25 1.290 -4.948 -4.530 1.00 0.00 C ATOM 399 CG LYS A 25 2.267 -5.128 -5.696 1.00 0.00 C ATOM 400 CD LYS A 25 3.543 -5.847 -5.233 1.00 0.00 C ATOM 401 CE LYS A 25 4.504 -5.980 -6.420 1.00 0.00 C ATOM 402 NZ LYS A 25 5.024 -4.635 -6.797 1.00 0.00 N ATOM 0 H LYS A 25 -0.371 -5.718 -6.203 1.00 0.00 H new ATOM 0 HA LYS A 25 1.136 -7.076 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.631 -4.102 -4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.839 -4.721 -3.616 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.790 -5.701 -6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.524 -4.155 -6.114 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.017 -5.288 -4.426 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.297 -6.832 -4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.331 -6.640 -6.159 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.990 -6.433 -7.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.053 -4.552 -7.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.399 -3.900 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.983 -4.513 -6.413 1.00 0.00 H new ATOM 416 N VAL A 26 -1.523 -5.428 -3.193 1.00 0.00 N ATOM 417 CA VAL A 26 -2.431 -5.244 -2.073 1.00 0.00 C ATOM 418 C VAL A 26 -2.934 -6.600 -1.594 1.00 0.00 C ATOM 419 O VAL A 26 -2.931 -6.893 -0.391 1.00 0.00 O ATOM 420 CB VAL A 26 -3.613 -4.375 -2.496 1.00 0.00 C ATOM 421 CG1 VAL A 26 -4.670 -4.385 -1.390 1.00 0.00 C ATOM 422 CG2 VAL A 26 -3.115 -2.946 -2.731 1.00 0.00 C ATOM 0 H VAL A 26 -1.835 -4.997 -4.063 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.900 -4.748 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.056 -4.762 -3.414 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.515 -3.765 -1.689 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.011 -5.407 -1.221 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.238 -3.990 -0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.950 -2.315 -3.034 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.681 -2.556 -1.810 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.359 -2.949 -3.516 1.00 0.00 H new ATOM 432 N TRP A 27 -3.339 -7.430 -2.546 1.00 0.00 N ATOM 433 CA TRP A 27 -3.829 -8.768 -2.232 1.00 0.00 C ATOM 434 C TRP A 27 -2.736 -9.607 -1.570 1.00 0.00 C ATOM 435 O TRP A 27 -3.009 -10.320 -0.604 1.00 0.00 O ATOM 436 CB TRP A 27 -4.306 -9.477 -3.505 1.00 0.00 C ATOM 437 CG TRP A 27 -5.647 -8.952 -3.913 1.00 0.00 C ATOM 438 CD1 TRP A 27 -5.912 -8.339 -5.091 1.00 0.00 C ATOM 439 CD2 TRP A 27 -6.912 -8.995 -3.184 1.00 0.00 C ATOM 440 NE1 TRP A 27 -7.255 -8.001 -5.130 1.00 0.00 N ATOM 441 CE2 TRP A 27 -7.914 -8.383 -3.980 1.00 0.00 C ATOM 442 CE3 TRP A 27 -7.289 -9.495 -1.921 1.00 0.00 C ATOM 443 CZ2 TRP A 27 -9.236 -8.282 -3.543 1.00 0.00 C ATOM 444 CZ3 TRP A 27 -8.620 -9.392 -1.479 1.00 0.00 C ATOM 445 CH2 TRP A 27 -9.590 -8.785 -2.287 1.00 0.00 C ATOM 0 H TRP A 27 -3.339 -7.202 -3.540 1.00 0.00 H new ATOM 0 HA TRP A 27 -4.665 -8.662 -1.540 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -3.586 -9.322 -4.309 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.364 -10.552 -3.332 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -5.193 -8.145 -5.873 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -7.702 -7.527 -5.914 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -6.549 -9.961 -1.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -9.982 -7.818 -4.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -8.896 -9.783 -0.511 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -10.610 -8.706 -1.941 1.00 0.00 H new ATOM 456 N GLU A 28 -1.514 -9.529 -2.110 1.00 0.00 N ATOM 457 CA GLU A 28 -0.386 -10.291 -1.581 1.00 0.00 C ATOM 458 C GLU A 28 -0.118 -9.949 -0.120 1.00 0.00 C ATOM 459 O GLU A 28 0.085 -10.854 0.691 1.00 0.00 O ATOM 460 CB GLU A 28 0.879 -10.003 -2.398 1.00 0.00 C ATOM 461 CG GLU A 28 1.868 -11.162 -2.238 1.00 0.00 C ATOM 462 CD GLU A 28 2.345 -11.236 -0.793 1.00 0.00 C ATOM 463 OE1 GLU A 28 2.605 -12.334 -0.333 1.00 0.00 O ATOM 464 OE2 GLU A 28 2.443 -10.192 -0.172 1.00 0.00 O ATOM 0 H GLU A 28 -1.285 -8.944 -2.914 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.645 -11.347 -1.653 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.623 -9.872 -3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.337 -9.072 -2.063 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.392 -12.100 -2.522 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.719 -11.021 -2.905 1.00 0.00 H new ATOM 471 N TRP A 29 -0.120 -8.657 0.230 1.00 0.00 N ATOM 472 CA TRP A 29 0.137 -8.305 1.624 1.00 0.00 C ATOM 473 C TRP A 29 -1.010 -8.774 2.506 1.00 0.00 C ATOM 474 O TRP A 29 -0.783 -9.229 3.626 1.00 0.00 O ATOM 475 CB TRP A 29 0.329 -6.796 1.839 1.00 0.00 C ATOM 476 CG TRP A 29 1.168 -6.183 0.760 1.00 0.00 C ATOM 477 CD1 TRP A 29 0.799 -5.115 0.016 1.00 0.00 C ATOM 478 CD2 TRP A 29 2.503 -6.544 0.313 1.00 0.00 C ATOM 479 NE1 TRP A 29 1.807 -4.818 -0.884 1.00 0.00 N ATOM 480 CE2 TRP A 29 2.882 -5.668 -0.735 1.00 0.00 C ATOM 481 CE3 TRP A 29 3.417 -7.540 0.704 1.00 0.00 C ATOM 482 CZ2 TRP A 29 4.119 -5.782 -1.371 1.00 0.00 C ATOM 483 CZ3 TRP A 29 4.659 -7.649 0.069 1.00 0.00 C ATOM 484 CH2 TRP A 29 5.013 -6.775 -0.965 1.00 0.00 C ATOM 0 H TRP A 29 -0.288 -7.874 -0.401 1.00 0.00 H new ATOM 0 HA TRP A 29 1.067 -8.805 1.895 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -0.644 -6.306 1.865 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.799 -6.624 2.807 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -0.134 -4.579 0.110 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.761 -4.065 -1.571 1.00 0.00 H new ATOM 0 HE3 TRP A 29 3.158 -8.224 1.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.383 -5.107 -2.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 5.352 -8.416 0.380 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.975 -6.868 -1.448 1.00 0.00 H new ATOM 495 N LEU A 30 -2.245 -8.654 2.020 1.00 0.00 N ATOM 496 CA LEU A 30 -3.381 -9.072 2.826 1.00 0.00 C ATOM 497 C LEU A 30 -3.304 -10.565 3.118 1.00 0.00 C ATOM 498 O LEU A 30 -3.527 -10.995 4.251 1.00 0.00 O ATOM 499 CB LEU A 30 -4.695 -8.729 2.119 1.00 0.00 C ATOM 500 CG LEU A 30 -4.874 -7.207 2.089 1.00 0.00 C ATOM 501 CD1 LEU A 30 -6.074 -6.858 1.210 1.00 0.00 C ATOM 502 CD2 LEU A 30 -5.101 -6.667 3.513 1.00 0.00 C ATOM 0 H LEU A 30 -2.477 -8.282 1.099 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.351 -8.533 3.773 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.689 -9.126 1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.533 -9.195 2.638 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.972 -6.750 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.205 -5.776 1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.903 -7.225 0.198 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.971 -7.323 1.618 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.226 -5.585 3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.997 -7.122 3.936 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.241 -6.911 4.136 1.00 0.00 H new ATOM 514 N LYS A 31 -2.962 -11.349 2.108 1.00 0.00 N ATOM 515 CA LYS A 31 -2.840 -12.791 2.290 1.00 0.00 C ATOM 516 C LYS A 31 -1.756 -13.104 3.319 1.00 0.00 C ATOM 517 O LYS A 31 -1.943 -13.950 4.193 1.00 0.00 O ATOM 518 CB LYS A 31 -2.484 -13.460 0.958 1.00 0.00 C ATOM 519 CG LYS A 31 -2.482 -14.986 1.131 1.00 0.00 C ATOM 520 CD LYS A 31 -2.244 -15.666 -0.224 1.00 0.00 C ATOM 521 CE LYS A 31 -2.305 -17.186 -0.057 1.00 0.00 C ATOM 522 NZ LYS A 31 -1.259 -17.604 0.915 1.00 0.00 N ATOM 0 H LYS A 31 -2.765 -11.019 1.163 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.795 -13.177 2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.203 -13.172 0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.505 -13.121 0.620 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.705 -15.280 1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.433 -15.314 1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.996 -15.339 -0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.273 -15.373 -0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -3.291 -17.488 0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.146 -17.678 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.055 -18.616 0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.392 -17.054 0.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.598 -17.435 1.884 1.00 0.00 H new ATOM 536 N SER A 32 -0.625 -12.410 3.206 1.00 0.00 N ATOM 537 CA SER A 32 0.486 -12.623 4.129 1.00 0.00 C ATOM 538 C SER A 32 0.074 -12.246 5.548 1.00 0.00 C ATOM 539 O SER A 32 0.556 -12.835 6.518 1.00 0.00 O ATOM 540 CB SER A 32 1.697 -11.794 3.693 1.00 0.00 C ATOM 541 OG SER A 32 1.348 -10.417 3.684 1.00 0.00 O ATOM 0 H SER A 32 -0.455 -11.702 2.491 1.00 0.00 H new ATOM 0 HA SER A 32 0.757 -13.679 4.114 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.532 -11.964 4.373 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.025 -12.104 2.701 1.00 0.00 H new ATOM 0 HG SER A 32 0.387 -10.322 3.849 1.00 0.00 H new ATOM 547 N GLY A 33 -0.822 -11.269 5.664 1.00 0.00 N ATOM 548 CA GLY A 33 -1.296 -10.826 6.973 1.00 0.00 C ATOM 549 C GLY A 33 -0.387 -9.745 7.552 1.00 0.00 C ATOM 550 O GLY A 33 -0.291 -9.588 8.769 1.00 0.00 O ATOM 0 H GLY A 33 -1.232 -10.772 4.874 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.312 -10.441 6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.336 -11.675 7.655 1.00 0.00 H new ATOM 554 N ALA A 34 0.286 -9.002 6.674 1.00 0.00 N ATOM 555 CA ALA A 34 1.189 -7.946 7.121 1.00 0.00 C ATOM 556 C ALA A 34 0.389 -6.752 7.623 1.00 0.00 C ATOM 557 O ALA A 34 -0.835 -6.706 7.476 1.00 0.00 O ATOM 558 CB ALA A 34 2.100 -7.517 5.970 1.00 0.00 C ATOM 0 H ALA A 34 0.224 -9.110 5.662 1.00 0.00 H new ATOM 0 HA ALA A 34 1.803 -8.328 7.937 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.771 -6.729 6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.686 -8.371 5.632 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.493 -7.145 5.145 1.00 0.00 H new ATOM 564 N THR A 35 1.084 -5.795 8.220 1.00 0.00 N ATOM 565 CA THR A 35 0.428 -4.604 8.744 1.00 0.00 C ATOM 566 C THR A 35 0.354 -3.518 7.675 1.00 0.00 C ATOM 567 O THR A 35 1.213 -3.450 6.798 1.00 0.00 O ATOM 568 CB THR A 35 1.215 -4.086 9.953 1.00 0.00 C ATOM 569 OG1 THR A 35 2.366 -3.382 9.504 1.00 0.00 O ATOM 570 CG2 THR A 35 1.652 -5.265 10.824 1.00 0.00 C ATOM 0 H THR A 35 2.095 -5.818 8.354 1.00 0.00 H new ATOM 0 HA THR A 35 -0.587 -4.862 9.045 1.00 0.00 H new ATOM 0 HB THR A 35 0.581 -3.418 10.536 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.649 -2.745 10.193 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.211 -4.895 11.683 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.772 -5.807 11.170 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.284 -5.934 10.240 1.00 0.00 H new ATOM 578 N TYR A 36 -0.666 -2.662 7.772 1.00 0.00 N ATOM 579 CA TYR A 36 -0.849 -1.577 6.818 1.00 0.00 C ATOM 580 C TYR A 36 0.351 -0.637 6.852 1.00 0.00 C ATOM 581 O TYR A 36 0.818 -0.172 5.808 1.00 0.00 O ATOM 582 CB TYR A 36 -2.124 -0.810 7.167 1.00 0.00 C ATOM 583 CG TYR A 36 -3.283 -1.780 7.305 1.00 0.00 C ATOM 584 CD1 TYR A 36 -3.646 -2.613 6.234 1.00 0.00 C ATOM 585 CD2 TYR A 36 -4.004 -1.838 8.504 1.00 0.00 C ATOM 586 CE1 TYR A 36 -4.719 -3.506 6.371 1.00 0.00 C ATOM 587 CE2 TYR A 36 -5.077 -2.732 8.640 1.00 0.00 C ATOM 588 CZ TYR A 36 -5.436 -3.564 7.569 1.00 0.00 C ATOM 589 OH TYR A 36 -6.495 -4.442 7.697 1.00 0.00 O ATOM 0 H TYR A 36 -1.376 -2.703 8.504 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.936 -1.991 5.813 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.985 -0.259 8.097 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -2.342 -0.076 6.391 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.099 -2.566 5.304 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.733 -1.193 9.327 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.992 -4.150 5.548 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.626 -2.780 9.569 1.00 0.00 H new ATOM 0 HH TYR A 36 -6.884 -4.357 8.592 1.00 0.00 H new ATOM 599 N GLU A 37 0.858 -0.372 8.055 1.00 0.00 N ATOM 600 CA GLU A 37 2.008 0.506 8.203 1.00 0.00 C ATOM 601 C GLU A 37 3.237 -0.085 7.535 1.00 0.00 C ATOM 602 O GLU A 37 3.894 0.569 6.738 1.00 0.00 O ATOM 603 CB GLU A 37 2.300 0.750 9.691 1.00 0.00 C ATOM 604 CG GLU A 37 3.503 1.688 9.847 1.00 0.00 C ATOM 605 CD GLU A 37 3.747 1.989 11.319 1.00 0.00 C ATOM 606 OE1 GLU A 37 3.173 1.304 12.142 1.00 0.00 O ATOM 607 OE2 GLU A 37 4.503 2.907 11.594 1.00 0.00 O ATOM 0 H GLU A 37 0.493 -0.750 8.929 1.00 0.00 H new ATOM 0 HA GLU A 37 1.771 1.453 7.718 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.425 1.185 10.174 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.501 -0.198 10.190 1.00 0.00 H new ATOM 0 HG2 GLU A 37 4.390 1.229 9.410 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.323 2.616 9.303 1.00 0.00 H new ATOM 614 N GLN A 38 3.561 -1.314 7.872 1.00 0.00 N ATOM 615 CA GLN A 38 4.729 -1.948 7.303 1.00 0.00 C ATOM 616 C GLN A 38 4.658 -1.968 5.781 1.00 0.00 C ATOM 617 O GLN A 38 5.662 -1.744 5.101 1.00 0.00 O ATOM 618 CB GLN A 38 4.808 -3.365 7.831 1.00 0.00 C ATOM 619 CG GLN A 38 6.109 -4.011 7.375 1.00 0.00 C ATOM 620 CD GLN A 38 6.183 -5.457 7.853 1.00 0.00 C ATOM 621 OE1 GLN A 38 5.190 -6.181 7.805 1.00 0.00 O ATOM 622 NE2 GLN A 38 7.313 -5.918 8.309 1.00 0.00 N ATOM 0 H GLN A 38 3.037 -1.890 8.531 1.00 0.00 H new ATOM 0 HA GLN A 38 5.617 -1.383 7.587 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.755 -3.361 8.920 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.958 -3.945 7.472 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.177 -3.977 6.288 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.957 -3.449 7.765 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.133 -5.313 8.346 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.378 -6.884 8.629 1.00 0.00 H new ATOM 631 N ILE A 39 3.476 -2.243 5.251 1.00 0.00 N ATOM 632 CA ILE A 39 3.299 -2.309 3.821 1.00 0.00 C ATOM 633 C ILE A 39 3.530 -0.942 3.164 1.00 0.00 C ATOM 634 O ILE A 39 4.252 -0.855 2.161 1.00 0.00 O ATOM 635 CB ILE A 39 1.899 -2.836 3.543 1.00 0.00 C ATOM 636 CG1 ILE A 39 1.798 -4.273 4.068 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.646 -2.848 2.036 1.00 0.00 C ATOM 638 CD1 ILE A 39 0.326 -4.626 4.280 1.00 0.00 C ATOM 0 H ILE A 39 2.631 -2.423 5.794 1.00 0.00 H new ATOM 0 HA ILE A 39 4.037 -2.983 3.387 1.00 0.00 H new ATOM 0 HB ILE A 39 1.165 -2.198 4.035 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.252 -4.965 3.359 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.347 -4.371 5.005 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.643 -3.226 1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.736 -1.835 1.644 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.378 -3.492 1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.247 -5.647 4.653 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.112 -3.940 5.005 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.208 -4.543 3.333 1.00 0.00 H new ATOM 650 N LYS A 40 2.981 0.161 3.718 1.00 0.00 N ATOM 651 CA LYS A 40 3.262 1.452 3.086 1.00 0.00 C ATOM 652 C LYS A 40 4.715 1.786 3.272 1.00 0.00 C ATOM 653 O LYS A 40 5.265 2.448 2.415 1.00 0.00 O ATOM 654 CB LYS A 40 2.435 2.643 3.566 1.00 0.00 C ATOM 655 CG LYS A 40 2.463 2.720 5.085 1.00 0.00 C ATOM 656 CD LYS A 40 1.915 4.081 5.509 1.00 0.00 C ATOM 657 CE LYS A 40 1.906 4.201 7.034 1.00 0.00 C ATOM 658 NZ LYS A 40 0.715 3.492 7.590 1.00 0.00 N ATOM 0 H LYS A 40 2.383 0.183 4.544 1.00 0.00 H new ATOM 0 HA LYS A 40 2.982 1.307 2.043 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.830 3.565 3.140 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.407 2.546 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.863 1.919 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.481 2.590 5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 40 2.525 4.876 5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.904 4.210 5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.820 3.774 7.447 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.884 5.251 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.854 3.324 8.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.134 4.076 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.594 2.582 7.102 1.00 0.00 H new ATOM 672 N GLU A 41 5.299 1.371 4.406 1.00 0.00 N ATOM 673 CA GLU A 41 6.700 1.655 4.678 1.00 0.00 C ATOM 674 C GLU A 41 7.539 1.082 3.549 1.00 0.00 C ATOM 675 O GLU A 41 8.369 1.780 2.993 1.00 0.00 O ATOM 676 CB GLU A 41 7.130 1.034 6.011 1.00 0.00 C ATOM 677 CG GLU A 41 8.588 1.394 6.299 1.00 0.00 C ATOM 678 CD GLU A 41 9.019 0.823 7.649 1.00 0.00 C ATOM 679 OE1 GLU A 41 10.074 1.215 8.121 1.00 0.00 O ATOM 680 OE2 GLU A 41 8.290 0.009 8.191 1.00 0.00 O ATOM 0 H GLU A 41 4.822 0.844 5.137 1.00 0.00 H new ATOM 0 HA GLU A 41 6.843 2.734 4.744 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.490 1.396 6.816 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.013 -0.049 5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 41 9.229 1.002 5.509 1.00 0.00 H new ATOM 0 HG3 GLU A 41 8.709 2.477 6.299 1.00 0.00 H new ATOM 687 N TRP A 42 7.305 -0.183 3.207 1.00 0.00 N ATOM 688 CA TRP A 42 8.059 -0.809 2.125 1.00 0.00 C ATOM 689 C TRP A 42 7.849 -0.037 0.838 1.00 0.00 C ATOM 690 O TRP A 42 8.791 0.202 0.085 1.00 0.00 O ATOM 691 CB TRP A 42 7.585 -2.253 1.871 1.00 0.00 C ATOM 692 CG TRP A 42 7.883 -3.175 3.016 1.00 0.00 C ATOM 693 CD1 TRP A 42 8.970 -3.137 3.828 1.00 0.00 C ATOM 694 CD2 TRP A 42 7.085 -4.305 3.466 1.00 0.00 C ATOM 695 NE1 TRP A 42 8.881 -4.172 4.740 1.00 0.00 N ATOM 696 CE2 TRP A 42 7.736 -4.916 4.560 1.00 0.00 C ATOM 697 CE3 TRP A 42 5.862 -4.849 3.032 1.00 0.00 C ATOM 698 CZ2 TRP A 42 7.193 -6.034 5.201 1.00 0.00 C ATOM 699 CZ3 TRP A 42 5.310 -5.968 3.672 1.00 0.00 C ATOM 700 CH2 TRP A 42 5.975 -6.560 4.758 1.00 0.00 C ATOM 0 H TRP A 42 6.613 -0.785 3.654 1.00 0.00 H new ATOM 0 HA TRP A 42 9.108 -0.810 2.422 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.511 -2.250 1.684 1.00 0.00 H new ATOM 0 HB3 TRP A 42 8.065 -2.634 0.970 1.00 0.00 H new ATOM 0 HD1 TRP A 42 9.773 -2.417 3.771 1.00 0.00 H new ATOM 0 HE1 TRP A 42 9.579 -4.362 5.459 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.343 -4.400 2.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.711 -6.488 6.033 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 4.371 -6.376 3.329 1.00 0.00 H new ATOM 0 HH2 TRP A 42 5.547 -7.420 5.251 1.00 0.00 H new ATOM 711 N ILE A 43 6.599 0.326 0.583 1.00 0.00 N ATOM 712 CA ILE A 43 6.260 1.038 -0.642 1.00 0.00 C ATOM 713 C ILE A 43 6.948 2.385 -0.743 1.00 0.00 C ATOM 714 O ILE A 43 7.509 2.719 -1.781 1.00 0.00 O ATOM 715 CB ILE A 43 4.733 1.235 -0.715 1.00 0.00 C ATOM 716 CG1 ILE A 43 4.060 -0.129 -0.899 1.00 0.00 C ATOM 717 CG2 ILE A 43 4.369 2.150 -1.895 1.00 0.00 C ATOM 718 CD1 ILE A 43 2.539 0.001 -0.726 1.00 0.00 C ATOM 0 H ILE A 43 5.809 0.141 1.202 1.00 0.00 H new ATOM 0 HA ILE A 43 6.610 0.431 -1.477 1.00 0.00 H new ATOM 0 HB ILE A 43 4.387 1.700 0.209 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.288 -0.524 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 43 4.456 -0.839 -0.173 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.288 2.280 -1.934 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.847 3.121 -1.764 1.00 0.00 H new ATOM 0 HG23 ILE A 43 4.714 1.699 -2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.073 -0.975 -0.859 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.317 0.376 0.273 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.146 0.695 -1.469 1.00 0.00 H new ATOM 730 N GLU A 44 6.905 3.168 0.318 1.00 0.00 N ATOM 731 CA GLU A 44 7.506 4.475 0.277 1.00 0.00 C ATOM 732 C GLU A 44 9.028 4.367 0.173 1.00 0.00 C ATOM 733 O GLU A 44 9.639 5.169 -0.530 1.00 0.00 O ATOM 734 CB GLU A 44 7.009 5.344 1.452 1.00 0.00 C ATOM 735 CG GLU A 44 7.538 4.846 2.818 1.00 0.00 C ATOM 736 CD GLU A 44 8.326 5.942 3.543 1.00 0.00 C ATOM 737 OE1 GLU A 44 9.032 6.686 2.880 1.00 0.00 O ATOM 738 OE2 GLU A 44 8.208 6.022 4.756 1.00 0.00 O ATOM 0 H GLU A 44 6.465 2.921 1.205 1.00 0.00 H new ATOM 0 HA GLU A 44 7.186 4.995 -0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.325 6.375 1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.919 5.344 1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.702 4.525 3.439 1.00 0.00 H new ATOM 0 HG3 GLU A 44 8.176 3.975 2.668 1.00 0.00 H new ATOM 745 N ASN A 45 9.632 3.368 0.828 1.00 0.00 N ATOM 746 CA ASN A 45 11.074 3.188 0.739 1.00 0.00 C ATOM 747 C ASN A 45 11.491 2.869 -0.703 1.00 0.00 C ATOM 748 O ASN A 45 12.483 3.409 -1.201 1.00 0.00 O ATOM 749 CB ASN A 45 11.528 2.042 1.660 1.00 0.00 C ATOM 750 CG ASN A 45 13.039 1.834 1.547 1.00 0.00 C ATOM 751 OD1 ASN A 45 13.490 0.867 0.927 1.00 0.00 O ATOM 752 ND2 ASN A 45 13.850 2.686 2.113 1.00 0.00 N ATOM 0 H ASN A 45 9.149 2.687 1.414 1.00 0.00 H new ATOM 0 HA ASN A 45 11.549 4.117 1.053 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.262 2.269 2.692 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.007 1.123 1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.859 2.553 2.043 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.475 3.484 2.625 1.00 0.00 H new