USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 454 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 25 THR OG1 : rot 107:sc= -1.21! USER MOD Set 1.2: A 29 TYR OH : rot 51:sc= -2.23! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.68 X(o=-2.7,f=-3!) USER MOD Single : A 12 THR OG1 : rot 176:sc= -12.4! USER MOD Single : A 14 ASN : amide:sc= -0.0679 X(o=-0.068,f=-0.23) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.92! USER MOD Single : A 18 ASN : amide:sc= -1.29! C(o=-1.3!,f=-3.2!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -2.3! C(o=-5.1!,f=-2.3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -3.84! C(o=-3.8!,f=-3.9!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -2.98! C(o=-3!,f=-8.3!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 51:sc= 0.0748 USER MOD ----------------------------------------------------------------- ATOM 32 N VAL A 3 8.963 -10.073 1.063 1.00 0.00 N ATOM 33 CA VAL A 3 7.479 -10.031 0.987 1.00 0.00 C ATOM 34 C VAL A 3 6.904 -10.149 2.402 1.00 0.00 C ATOM 35 O VAL A 3 5.829 -9.666 2.693 1.00 0.00 O ATOM 36 CB VAL A 3 6.978 -11.197 0.132 1.00 0.00 C ATOM 37 CG1 VAL A 3 5.541 -10.925 -0.317 1.00 0.00 C ATOM 38 CG2 VAL A 3 7.874 -11.349 -1.100 1.00 0.00 C ATOM 0 HA VAL A 3 7.159 -9.092 0.536 1.00 0.00 H new ATOM 0 HB VAL A 3 7.007 -12.114 0.721 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.186 -11.757 -0.926 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.901 -10.817 0.558 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.511 -10.007 -0.904 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.517 -12.180 -1.709 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.845 -10.431 -1.686 1.00 0.00 H new ATOM 0 HG23 VAL A 3 8.898 -11.545 -0.783 1.00 0.00 H new ATOM 48 N GLU A 4 7.617 -10.790 3.286 1.00 0.00 N ATOM 49 CA GLU A 4 7.115 -10.944 4.682 1.00 0.00 C ATOM 50 C GLU A 4 6.977 -9.570 5.338 1.00 0.00 C ATOM 51 O GLU A 4 6.035 -9.308 6.061 1.00 0.00 O ATOM 52 CB GLU A 4 8.109 -11.779 5.489 1.00 0.00 C ATOM 53 CG GLU A 4 7.381 -12.456 6.653 1.00 0.00 C ATOM 54 CD GLU A 4 6.845 -13.816 6.199 1.00 0.00 C ATOM 55 OE1 GLU A 4 7.640 -14.619 5.740 1.00 0.00 O ATOM 56 OE2 GLU A 4 5.649 -14.029 6.319 1.00 0.00 O ATOM 0 H GLU A 4 8.526 -11.214 3.103 1.00 0.00 H new ATOM 0 HA GLU A 4 6.144 -11.438 4.659 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.572 -12.530 4.850 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.910 -11.144 5.867 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.061 -12.584 7.496 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.561 -11.827 6.998 1.00 0.00 H new ATOM 63 N SER A 5 7.915 -8.695 5.105 1.00 0.00 N ATOM 64 CA SER A 5 7.847 -7.344 5.728 1.00 0.00 C ATOM 65 C SER A 5 7.024 -6.399 4.855 1.00 0.00 C ATOM 66 O SER A 5 6.085 -5.784 5.317 1.00 0.00 O ATOM 67 CB SER A 5 9.261 -6.786 5.886 1.00 0.00 C ATOM 68 OG SER A 5 9.232 -5.377 5.701 1.00 0.00 O ATOM 0 H SER A 5 8.727 -8.857 4.509 1.00 0.00 H new ATOM 0 HA SER A 5 7.371 -7.429 6.705 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.651 -7.027 6.875 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.930 -7.246 5.159 1.00 0.00 H new ATOM 0 HG SER A 5 10.137 -5.015 5.803 1.00 0.00 H new ATOM 74 N CYS A 6 7.359 -6.266 3.602 1.00 0.00 N ATOM 75 CA CYS A 6 6.569 -5.345 2.737 1.00 0.00 C ATOM 76 C CYS A 6 5.081 -5.626 2.955 1.00 0.00 C ATOM 77 O CYS A 6 4.243 -4.767 2.765 1.00 0.00 O ATOM 78 CB CYS A 6 6.908 -5.570 1.261 1.00 0.00 C ATOM 79 SG CYS A 6 8.566 -4.934 0.896 1.00 0.00 S ATOM 0 H CYS A 6 8.133 -6.747 3.144 1.00 0.00 H new ATOM 0 HA CYS A 6 6.809 -4.315 2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.859 -6.633 1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.172 -5.071 0.631 1.00 0.00 H new ATOM 84 N LEU A 7 4.749 -6.827 3.348 1.00 0.00 N ATOM 85 CA LEU A 7 3.316 -7.172 3.574 1.00 0.00 C ATOM 86 C LEU A 7 2.962 -6.983 5.052 1.00 0.00 C ATOM 87 O LEU A 7 1.882 -6.543 5.392 1.00 0.00 O ATOM 88 CB LEU A 7 3.078 -8.621 3.158 1.00 0.00 C ATOM 89 CG LEU A 7 3.437 -8.776 1.679 1.00 0.00 C ATOM 90 CD1 LEU A 7 3.108 -10.196 1.219 1.00 0.00 C ATOM 91 CD2 LEU A 7 2.632 -7.770 0.855 1.00 0.00 C ATOM 0 H LEU A 7 5.409 -7.585 3.522 1.00 0.00 H new ATOM 0 HA LEU A 7 2.683 -6.516 2.977 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.685 -9.292 3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.036 -8.895 3.324 1.00 0.00 H new ATOM 0 HG LEU A 7 4.502 -8.591 1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.364 -10.306 0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.682 -10.911 1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.043 -10.385 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.886 -7.878 -0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.567 -7.956 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.869 -6.758 1.184 1.00 0.00 H new ATOM 103 N ALA A 8 3.879 -7.282 5.928 1.00 0.00 N ATOM 104 CA ALA A 8 3.613 -7.087 7.384 1.00 0.00 C ATOM 105 C ALA A 8 3.515 -5.582 7.653 1.00 0.00 C ATOM 106 O ALA A 8 3.127 -5.147 8.719 1.00 0.00 O ATOM 107 CB ALA A 8 4.761 -7.686 8.201 1.00 0.00 C ATOM 0 H ALA A 8 4.802 -7.653 5.701 1.00 0.00 H new ATOM 0 HA ALA A 8 2.685 -7.582 7.670 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.565 -7.543 9.264 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.842 -8.752 7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.695 -7.191 7.934 1.00 0.00 H new ATOM 113 N LYS A 9 3.860 -4.798 6.666 1.00 0.00 N ATOM 114 CA LYS A 9 3.797 -3.318 6.773 1.00 0.00 C ATOM 115 C LYS A 9 2.462 -2.902 7.401 1.00 0.00 C ATOM 116 O LYS A 9 1.634 -3.744 7.681 1.00 0.00 O ATOM 117 CB LYS A 9 3.897 -2.781 5.341 1.00 0.00 C ATOM 118 CG LYS A 9 5.367 -2.529 4.999 1.00 0.00 C ATOM 119 CD LYS A 9 5.473 -1.486 3.887 1.00 0.00 C ATOM 120 CE LYS A 9 6.939 -1.321 3.482 1.00 0.00 C ATOM 121 NZ LYS A 9 7.418 0.030 3.886 1.00 0.00 N ATOM 0 H LYS A 9 4.193 -5.138 5.764 1.00 0.00 H new ATOM 0 HA LYS A 9 4.598 -2.925 7.399 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.466 -3.496 4.641 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.326 -1.858 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.901 -2.184 5.884 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.840 -3.459 4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.879 -1.794 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.069 -0.533 4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.547 -2.091 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.046 -1.449 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.415 0.142 3.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.844 0.757 3.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.330 0.136 4.917 1.00 0.00 H new ATOM 135 N PRO A 10 2.273 -1.615 7.575 1.00 0.00 N ATOM 136 CA PRO A 10 1.023 -1.081 8.134 1.00 0.00 C ATOM 137 C PRO A 10 -0.051 -1.253 7.071 1.00 0.00 C ATOM 138 O PRO A 10 -0.317 -0.377 6.272 1.00 0.00 O ATOM 139 CB PRO A 10 1.345 0.386 8.435 1.00 0.00 C ATOM 140 CG PRO A 10 2.563 0.747 7.556 1.00 0.00 C ATOM 141 CD PRO A 10 3.263 -0.584 7.213 1.00 0.00 C ATOM 0 HA PRO A 10 0.661 -1.573 9.037 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.494 1.027 8.204 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.572 0.526 9.492 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.248 1.265 6.650 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.240 1.416 8.087 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.524 -0.636 6.156 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.188 -0.705 7.776 1.00 0.00 H new ATOM 149 N HIS A 11 -0.609 -2.424 7.031 1.00 0.00 N ATOM 150 CA HIS A 11 -1.613 -2.774 6.003 1.00 0.00 C ATOM 151 C HIS A 11 -2.450 -1.590 5.549 1.00 0.00 C ATOM 152 O HIS A 11 -3.532 -1.369 6.051 1.00 0.00 O ATOM 153 CB HIS A 11 -2.555 -3.843 6.531 1.00 0.00 C ATOM 154 CG HIS A 11 -2.218 -5.163 5.890 1.00 0.00 C ATOM 155 ND1 HIS A 11 -0.907 -5.578 5.681 1.00 0.00 N ATOM 156 CD2 HIS A 11 -3.010 -6.167 5.393 1.00 0.00 C ATOM 157 CE1 HIS A 11 -0.956 -6.781 5.081 1.00 0.00 C ATOM 158 NE2 HIS A 11 -2.213 -7.187 4.882 1.00 0.00 N ATOM 0 H HIS A 11 -0.403 -3.175 7.690 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.045 -3.134 5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.467 -3.919 7.615 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.588 -3.573 6.313 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.090 -6.166 5.398 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.084 -7.350 4.795 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.522 -8.057 4.449 1.00 0.00 H new ATOM 166 N THR A 12 -1.995 -0.889 4.544 1.00 0.00 N ATOM 167 CA THR A 12 -2.802 0.218 3.961 1.00 0.00 C ATOM 168 C THR A 12 -2.618 1.549 4.690 1.00 0.00 C ATOM 169 O THR A 12 -2.250 2.530 4.077 1.00 0.00 O ATOM 170 CB THR A 12 -4.280 -0.229 3.936 1.00 0.00 C ATOM 171 OG1 THR A 12 -4.842 -0.019 2.660 1.00 0.00 O ATOM 172 CG2 THR A 12 -5.118 0.512 4.984 1.00 0.00 C ATOM 0 H THR A 12 -1.089 -1.039 4.099 1.00 0.00 H new ATOM 0 HA THR A 12 -2.451 0.411 2.947 1.00 0.00 H new ATOM 0 HB THR A 12 -4.294 -1.293 4.173 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.758 -0.368 2.644 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.151 0.168 4.933 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.718 0.312 5.978 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.082 1.584 4.787 1.00 0.00 H new ATOM 180 N GLU A 13 -2.893 1.626 5.956 1.00 0.00 N ATOM 181 CA GLU A 13 -2.744 2.943 6.631 1.00 0.00 C ATOM 182 C GLU A 13 -1.398 3.558 6.239 1.00 0.00 C ATOM 183 O GLU A 13 -0.360 3.231 6.780 1.00 0.00 O ATOM 184 CB GLU A 13 -2.827 2.774 8.149 1.00 0.00 C ATOM 185 CG GLU A 13 -3.141 4.127 8.792 1.00 0.00 C ATOM 186 CD GLU A 13 -4.095 3.923 9.970 1.00 0.00 C ATOM 187 OE1 GLU A 13 -5.239 3.572 9.727 1.00 0.00 O ATOM 188 OE2 GLU A 13 -3.669 4.123 11.095 1.00 0.00 O ATOM 0 H GLU A 13 -3.208 0.855 6.545 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.551 3.605 6.316 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.600 2.049 8.404 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.885 2.385 8.535 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.221 4.602 9.133 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.591 4.795 8.057 1.00 0.00 H new ATOM 195 N ASN A 14 -1.427 4.436 5.279 1.00 0.00 N ATOM 196 CA ASN A 14 -0.185 5.089 4.788 1.00 0.00 C ATOM 197 C ASN A 14 -0.524 5.751 3.459 1.00 0.00 C ATOM 198 O ASN A 14 -1.655 6.129 3.224 1.00 0.00 O ATOM 199 CB ASN A 14 0.904 4.037 4.565 1.00 0.00 C ATOM 200 CG ASN A 14 2.149 4.406 5.374 1.00 0.00 C ATOM 201 OD1 ASN A 14 2.053 4.751 6.535 1.00 0.00 O ATOM 202 ND2 ASN A 14 3.322 4.346 4.806 1.00 0.00 N ATOM 0 H ASN A 14 -2.279 4.735 4.804 1.00 0.00 H new ATOM 0 HA ASN A 14 0.180 5.817 5.512 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.541 3.054 4.866 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.152 3.975 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.159 4.589 5.337 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.402 4.056 3.831 1.00 0.00 H new ATOM 209 N SER A 15 0.416 5.884 2.571 1.00 0.00 N ATOM 210 CA SER A 15 0.079 6.505 1.272 1.00 0.00 C ATOM 211 C SER A 15 1.301 6.558 0.373 1.00 0.00 C ATOM 212 O SER A 15 2.344 6.011 0.673 1.00 0.00 O ATOM 213 CB SER A 15 -0.434 7.923 1.502 1.00 0.00 C ATOM 214 OG SER A 15 0.480 8.624 2.337 1.00 0.00 O ATOM 0 H SER A 15 1.387 5.594 2.687 1.00 0.00 H new ATOM 0 HA SER A 15 -0.691 5.903 0.789 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.545 8.441 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.420 7.895 1.966 1.00 0.00 H new ATOM 0 HG SER A 15 0.154 9.536 2.485 1.00 0.00 H new ATOM 220 N PHE A 16 1.164 7.217 -0.733 1.00 0.00 N ATOM 221 CA PHE A 16 2.290 7.328 -1.682 1.00 0.00 C ATOM 222 C PHE A 16 1.852 8.238 -2.835 1.00 0.00 C ATOM 223 O PHE A 16 0.673 8.421 -3.067 1.00 0.00 O ATOM 224 CB PHE A 16 2.639 5.936 -2.208 1.00 0.00 C ATOM 225 CG PHE A 16 3.877 6.025 -3.057 1.00 0.00 C ATOM 226 CD1 PHE A 16 5.145 5.935 -2.472 1.00 0.00 C ATOM 227 CD2 PHE A 16 3.755 6.214 -4.432 1.00 0.00 C ATOM 228 CE1 PHE A 16 6.292 6.030 -3.271 1.00 0.00 C ATOM 229 CE2 PHE A 16 4.895 6.315 -5.232 1.00 0.00 C ATOM 230 CZ PHE A 16 6.167 6.222 -4.652 1.00 0.00 C ATOM 0 H PHE A 16 0.308 7.690 -1.023 1.00 0.00 H new ATOM 0 HA PHE A 16 3.170 7.749 -1.195 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.802 5.250 -1.377 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.810 5.537 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.239 5.792 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.775 6.283 -4.881 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.271 5.955 -2.822 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.796 6.465 -6.297 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.050 6.298 -5.269 1.00 0.00 H new ATOM 240 N THR A 17 2.769 8.823 -3.558 1.00 0.00 N ATOM 241 CA THR A 17 2.349 9.723 -4.676 1.00 0.00 C ATOM 242 C THR A 17 2.670 9.079 -6.025 1.00 0.00 C ATOM 243 O THR A 17 3.115 7.957 -6.100 1.00 0.00 O ATOM 244 CB THR A 17 3.043 11.090 -4.560 1.00 0.00 C ATOM 245 OG1 THR A 17 3.652 11.422 -5.801 1.00 0.00 O ATOM 246 CG2 THR A 17 4.111 11.058 -3.463 1.00 0.00 C ATOM 0 H THR A 17 3.776 8.721 -3.428 1.00 0.00 H new ATOM 0 HA THR A 17 1.272 9.876 -4.608 1.00 0.00 H new ATOM 0 HB THR A 17 2.295 11.840 -4.303 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.092 12.294 -5.726 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.592 12.034 -3.395 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.645 10.816 -2.508 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.858 10.302 -3.704 1.00 0.00 H new ATOM 254 N ASN A 18 2.418 9.768 -7.101 1.00 0.00 N ATOM 255 CA ASN A 18 2.685 9.161 -8.432 1.00 0.00 C ATOM 256 C ASN A 18 1.902 7.847 -8.521 1.00 0.00 C ATOM 257 O ASN A 18 2.191 6.986 -9.328 1.00 0.00 O ATOM 258 CB ASN A 18 4.183 8.883 -8.577 1.00 0.00 C ATOM 259 CG ASN A 18 4.447 8.184 -9.912 1.00 0.00 C ATOM 260 OD1 ASN A 18 3.677 8.318 -10.843 1.00 0.00 O ATOM 261 ND2 ASN A 18 5.509 7.438 -10.044 1.00 0.00 N ATOM 0 H ASN A 18 2.042 10.716 -7.117 1.00 0.00 H new ATOM 0 HA ASN A 18 2.376 9.838 -9.228 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.743 9.817 -8.527 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.529 8.259 -7.753 1.00 0.00 H new ATOM 0 HD21 ASN A 18 5.694 6.966 -10.929 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.154 7.326 -9.262 1.00 0.00 H new ATOM 268 N VAL A 19 0.911 7.696 -7.682 1.00 0.00 N ATOM 269 CA VAL A 19 0.090 6.455 -7.681 1.00 0.00 C ATOM 270 C VAL A 19 -0.347 6.113 -9.106 1.00 0.00 C ATOM 271 O VAL A 19 -0.328 6.947 -9.989 1.00 0.00 O ATOM 272 CB VAL A 19 -1.149 6.693 -6.817 1.00 0.00 C ATOM 273 CG1 VAL A 19 -1.992 5.419 -6.762 1.00 0.00 C ATOM 274 CG2 VAL A 19 -0.716 7.078 -5.401 1.00 0.00 C ATOM 0 H VAL A 19 0.634 8.391 -6.989 1.00 0.00 H new ATOM 0 HA VAL A 19 0.678 5.627 -7.284 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.741 7.499 -7.250 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.874 5.593 -6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.302 5.144 -7.770 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.402 4.610 -6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.598 7.248 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.122 6.272 -4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.119 7.989 -5.438 1.00 0.00 H new ATOM 284 N TRP A 20 -0.751 4.891 -9.334 1.00 0.00 N ATOM 285 CA TRP A 20 -1.200 4.500 -10.700 1.00 0.00 C ATOM 286 C TRP A 20 -2.243 3.380 -10.583 1.00 0.00 C ATOM 287 O TRP A 20 -2.629 2.986 -9.500 1.00 0.00 O ATOM 288 CB TRP A 20 0.019 4.029 -11.531 1.00 0.00 C ATOM 289 CG TRP A 20 0.042 2.529 -11.643 1.00 0.00 C ATOM 290 CD1 TRP A 20 -0.446 1.819 -12.688 1.00 0.00 C ATOM 291 CD2 TRP A 20 0.557 1.555 -10.693 1.00 0.00 C ATOM 292 NE1 TRP A 20 -0.278 0.471 -12.430 1.00 0.00 N ATOM 293 CE2 TRP A 20 0.342 0.257 -11.217 1.00 0.00 C ATOM 294 CE3 TRP A 20 1.181 1.669 -9.437 1.00 0.00 C ATOM 295 CZ2 TRP A 20 0.732 -0.886 -10.519 1.00 0.00 C ATOM 296 CZ3 TRP A 20 1.577 0.520 -8.734 1.00 0.00 C ATOM 297 CH2 TRP A 20 1.351 -0.755 -9.276 1.00 0.00 C ATOM 0 H TRP A 20 -0.789 4.149 -8.635 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.652 5.354 -11.205 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.021 4.472 -12.526 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.940 4.377 -11.064 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.893 2.237 -13.578 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.576 -0.274 -13.060 1.00 0.00 H new ATOM 0 HE3 TRP A 20 1.356 2.646 -9.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 0.556 -1.866 -10.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.058 0.618 -7.772 1.00 0.00 H new ATOM 0 HH2 TRP A 20 1.657 -1.635 -8.730 1.00 0.00 H new ATOM 308 N LYS A 21 -2.675 2.852 -11.693 1.00 0.00 N ATOM 309 CA LYS A 21 -3.662 1.740 -11.664 1.00 0.00 C ATOM 310 C LYS A 21 -3.234 0.687 -12.681 1.00 0.00 C ATOM 311 O LYS A 21 -3.093 0.966 -13.854 1.00 0.00 O ATOM 312 CB LYS A 21 -5.053 2.254 -12.031 1.00 0.00 C ATOM 313 CG LYS A 21 -6.006 1.063 -12.146 1.00 0.00 C ATOM 314 CD LYS A 21 -6.265 0.752 -13.622 1.00 0.00 C ATOM 315 CE LYS A 21 -7.752 0.938 -13.929 1.00 0.00 C ATOM 316 NZ LYS A 21 -7.956 2.238 -14.626 1.00 0.00 N ATOM 0 H LYS A 21 -2.384 3.146 -12.625 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.699 1.314 -10.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.410 2.951 -11.272 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.017 2.800 -12.974 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.577 0.192 -11.650 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.946 1.286 -11.641 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.667 1.409 -14.253 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.961 -0.270 -13.848 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.111 0.119 -14.552 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.331 0.913 -13.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.967 2.365 -14.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.628 3.014 -14.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.415 2.244 -15.514 1.00 0.00 H new ATOM 330 N ASP A 22 -3.010 -0.517 -12.245 1.00 0.00 N ATOM 331 CA ASP A 22 -2.576 -1.573 -13.187 1.00 0.00 C ATOM 332 C ASP A 22 -3.756 -2.465 -13.552 1.00 0.00 C ATOM 333 O ASP A 22 -4.410 -3.030 -12.695 1.00 0.00 O ATOM 334 CB ASP A 22 -1.502 -2.425 -12.515 1.00 0.00 C ATOM 335 CG ASP A 22 -0.331 -2.627 -13.479 1.00 0.00 C ATOM 336 OD1 ASP A 22 -0.569 -3.101 -14.577 1.00 0.00 O ATOM 337 OD2 ASP A 22 0.782 -2.302 -13.102 1.00 0.00 O ATOM 0 H ASP A 22 -3.110 -0.814 -11.274 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.183 -1.108 -14.091 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.156 -1.939 -11.603 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.918 -3.390 -12.224 1.00 0.00 H new ATOM 342 N ASP A 23 -4.011 -2.624 -14.820 1.00 0.00 N ATOM 343 CA ASP A 23 -5.116 -3.519 -15.241 1.00 0.00 C ATOM 344 C ASP A 23 -4.591 -4.953 -15.155 1.00 0.00 C ATOM 345 O ASP A 23 -5.341 -5.908 -15.116 1.00 0.00 O ATOM 346 CB ASP A 23 -5.528 -3.196 -16.679 1.00 0.00 C ATOM 347 CG ASP A 23 -6.669 -4.121 -17.102 1.00 0.00 C ATOM 348 OD1 ASP A 23 -6.460 -5.322 -17.105 1.00 0.00 O ATOM 349 OD2 ASP A 23 -7.733 -3.613 -17.414 1.00 0.00 O ATOM 0 H ASP A 23 -3.501 -2.173 -15.580 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.989 -3.388 -14.602 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.843 -2.155 -16.753 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.677 -3.320 -17.349 1.00 0.00 H new ATOM 354 N LYS A 24 -3.288 -5.093 -15.096 1.00 0.00 N ATOM 355 CA LYS A 24 -2.664 -6.436 -14.980 1.00 0.00 C ATOM 356 C LYS A 24 -2.774 -6.877 -13.526 1.00 0.00 C ATOM 357 O LYS A 24 -3.356 -7.895 -13.209 1.00 0.00 O ATOM 358 CB LYS A 24 -1.186 -6.328 -15.354 1.00 0.00 C ATOM 359 CG LYS A 24 -0.993 -6.738 -16.815 1.00 0.00 C ATOM 360 CD LYS A 24 -0.399 -5.567 -17.599 1.00 0.00 C ATOM 361 CE LYS A 24 1.082 -5.413 -17.244 1.00 0.00 C ATOM 362 NZ LYS A 24 1.785 -4.689 -18.340 1.00 0.00 N ATOM 0 H LYS A 24 -2.626 -4.317 -15.124 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.159 -7.150 -15.638 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.837 -5.307 -15.204 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.589 -6.968 -14.705 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.333 -7.603 -16.877 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.948 -7.034 -17.250 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.511 -5.738 -18.670 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.937 -4.649 -17.365 1.00 0.00 H new ATOM 0 HE2 LYS A 24 1.187 -4.866 -16.307 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.534 -6.393 -17.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.791 -4.585 -18.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.696 -5.228 -19.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.359 -3.748 -18.463 1.00 0.00 H new ATOM 376 N THR A 25 -2.232 -6.090 -12.639 1.00 0.00 N ATOM 377 CA THR A 25 -2.316 -6.424 -11.195 1.00 0.00 C ATOM 378 C THR A 25 -3.798 -6.375 -10.804 1.00 0.00 C ATOM 379 O THR A 25 -4.254 -7.082 -9.928 1.00 0.00 O ATOM 380 CB THR A 25 -1.497 -5.406 -10.391 1.00 0.00 C ATOM 381 OG1 THR A 25 -2.258 -4.221 -10.218 1.00 0.00 O ATOM 382 CG2 THR A 25 -0.205 -5.078 -11.146 1.00 0.00 C ATOM 0 H THR A 25 -1.733 -5.227 -12.856 1.00 0.00 H new ATOM 0 HA THR A 25 -1.911 -7.414 -10.987 1.00 0.00 H new ATOM 0 HB THR A 25 -1.250 -5.826 -9.416 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.564 -4.161 -9.289 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.377 -4.355 -10.575 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.379 -5.988 -11.280 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.450 -4.657 -12.121 1.00 0.00 H new ATOM 390 N LEU A 26 -4.554 -5.566 -11.504 1.00 0.00 N ATOM 391 CA LEU A 26 -6.027 -5.471 -11.260 1.00 0.00 C ATOM 392 C LEU A 26 -6.354 -4.729 -9.958 1.00 0.00 C ATOM 393 O LEU A 26 -6.901 -5.306 -9.040 1.00 0.00 O ATOM 394 CB LEU A 26 -6.620 -6.882 -11.194 1.00 0.00 C ATOM 395 CG LEU A 26 -7.623 -7.069 -12.336 1.00 0.00 C ATOM 396 CD1 LEU A 26 -8.165 -8.500 -12.312 1.00 0.00 C ATOM 397 CD2 LEU A 26 -8.782 -6.084 -12.163 1.00 0.00 C ATOM 0 H LEU A 26 -4.207 -4.958 -12.246 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.461 -4.905 -12.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.826 -7.625 -11.268 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.113 -7.036 -10.234 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.126 -6.884 -13.288 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.879 -8.632 -13.125 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.341 -9.203 -12.434 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.662 -8.685 -11.360 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.496 -6.216 -12.976 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.278 -6.269 -11.210 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.398 -5.064 -12.180 1.00 0.00 H new ATOM 409 N ASP A 27 -6.058 -3.453 -9.879 1.00 0.00 N ATOM 410 CA ASP A 27 -6.389 -2.686 -8.634 1.00 0.00 C ATOM 411 C ASP A 27 -5.562 -1.402 -8.566 1.00 0.00 C ATOM 412 O ASP A 27 -4.668 -1.190 -9.362 1.00 0.00 O ATOM 413 CB ASP A 27 -6.050 -3.542 -7.419 1.00 0.00 C ATOM 414 CG ASP A 27 -7.334 -3.916 -6.676 1.00 0.00 C ATOM 415 OD1 ASP A 27 -8.222 -3.084 -6.610 1.00 0.00 O ATOM 416 OD2 ASP A 27 -7.405 -5.031 -6.184 1.00 0.00 O ATOM 0 H ASP A 27 -5.605 -2.912 -10.616 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.450 -2.435 -8.646 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.524 -4.444 -7.733 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.379 -2.997 -6.754 1.00 0.00 H new ATOM 421 N ARG A 28 -5.823 -0.553 -7.598 1.00 0.00 N ATOM 422 CA ARG A 28 -5.012 0.685 -7.475 1.00 0.00 C ATOM 423 C ARG A 28 -3.739 0.312 -6.727 1.00 0.00 C ATOM 424 O ARG A 28 -3.729 -0.624 -5.951 1.00 0.00 O ATOM 425 CB ARG A 28 -5.787 1.748 -6.690 1.00 0.00 C ATOM 426 CG ARG A 28 -5.160 3.122 -6.939 1.00 0.00 C ATOM 427 CD ARG A 28 -6.008 3.899 -7.947 1.00 0.00 C ATOM 428 NE ARG A 28 -7.407 4.005 -7.445 1.00 0.00 N ATOM 429 CZ ARG A 28 -8.407 3.924 -8.280 1.00 0.00 C ATOM 430 NH1 ARG A 28 -8.230 4.211 -9.540 1.00 0.00 N ATOM 431 NH2 ARG A 28 -9.584 3.554 -7.855 1.00 0.00 N ATOM 0 H ARG A 28 -6.556 -0.668 -6.898 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.781 1.096 -8.458 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.833 1.752 -6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.768 1.515 -5.625 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.091 3.676 -6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.144 3.006 -7.316 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.589 4.894 -8.100 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.995 3.395 -8.914 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.583 4.141 -6.450 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.310 4.499 -9.873 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.012 4.148 -10.192 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.723 3.328 -6.870 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.365 3.491 -8.508 1.00 0.00 H new ATOM 445 N TYR A 29 -2.656 0.994 -6.952 1.00 0.00 N ATOM 446 CA TYR A 29 -1.415 0.600 -6.237 1.00 0.00 C ATOM 447 C TYR A 29 -0.476 1.788 -6.045 1.00 0.00 C ATOM 448 O TYR A 29 -0.457 2.728 -6.821 1.00 0.00 O ATOM 449 CB TYR A 29 -0.687 -0.466 -7.054 1.00 0.00 C ATOM 450 CG TYR A 29 -1.501 -1.736 -7.100 1.00 0.00 C ATOM 451 CD1 TYR A 29 -2.473 -1.905 -8.092 1.00 0.00 C ATOM 452 CD2 TYR A 29 -1.276 -2.750 -6.162 1.00 0.00 C ATOM 453 CE1 TYR A 29 -3.220 -3.087 -8.147 1.00 0.00 C ATOM 454 CE2 TYR A 29 -2.026 -3.933 -6.218 1.00 0.00 C ATOM 455 CZ TYR A 29 -2.995 -4.102 -7.208 1.00 0.00 C ATOM 456 OH TYR A 29 -3.726 -5.271 -7.262 1.00 0.00 O ATOM 0 H TYR A 29 -2.574 1.790 -7.585 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.697 0.219 -5.256 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.511 -0.101 -8.066 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.290 -0.667 -6.614 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.647 -1.123 -8.816 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.526 -2.621 -5.396 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.970 -3.217 -8.913 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.854 -4.715 -5.494 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.690 -5.638 -8.170 1.00 0.00 H new ATOM 466 N ALA A 30 0.326 1.718 -5.019 1.00 0.00 N ATOM 467 CA ALA A 30 1.312 2.795 -4.744 1.00 0.00 C ATOM 468 C ALA A 30 2.695 2.149 -4.666 1.00 0.00 C ATOM 469 O ALA A 30 3.093 1.628 -3.641 1.00 0.00 O ATOM 470 CB ALA A 30 0.980 3.474 -3.415 1.00 0.00 C ATOM 0 H ALA A 30 0.338 0.948 -4.351 1.00 0.00 H new ATOM 0 HA ALA A 30 1.286 3.548 -5.531 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.706 4.263 -3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.020 3.905 -3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.017 2.738 -2.611 1.00 0.00 H new ATOM 476 N ASN A 31 3.416 2.147 -5.752 1.00 0.00 N ATOM 477 CA ASN A 31 4.760 1.505 -5.756 1.00 0.00 C ATOM 478 C ASN A 31 5.664 2.139 -4.695 1.00 0.00 C ATOM 479 O ASN A 31 6.037 3.292 -4.782 1.00 0.00 O ATOM 480 CB ASN A 31 5.393 1.656 -7.146 1.00 0.00 C ATOM 481 CG ASN A 31 5.979 3.062 -7.309 1.00 0.00 C ATOM 482 OD1 ASN A 31 5.257 4.100 -6.990 1.00 0.00 O flip ATOM 483 ND2 ASN A 31 7.108 3.216 -7.731 1.00 0.00 N flip ATOM 0 H ASN A 31 3.132 2.563 -6.639 1.00 0.00 H new ATOM 0 HA ASN A 31 4.647 0.447 -5.520 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.176 0.910 -7.280 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.644 1.474 -7.917 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.674 2.405 -7.981 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.490 4.156 -7.835 1.00 0.00 H new ATOM 490 N TYR A 32 6.031 1.383 -3.695 1.00 0.00 N ATOM 491 CA TYR A 32 6.925 1.929 -2.640 1.00 0.00 C ATOM 492 C TYR A 32 8.284 1.235 -2.735 1.00 0.00 C ATOM 493 O TYR A 32 8.775 0.683 -1.770 1.00 0.00 O ATOM 494 CB TYR A 32 6.315 1.676 -1.264 1.00 0.00 C ATOM 495 CG TYR A 32 6.671 2.816 -0.340 1.00 0.00 C ATOM 496 CD1 TYR A 32 7.983 2.952 0.133 1.00 0.00 C ATOM 497 CD2 TYR A 32 5.691 3.738 0.040 1.00 0.00 C ATOM 498 CE1 TYR A 32 8.312 4.013 0.988 1.00 0.00 C ATOM 499 CE2 TYR A 32 6.019 4.799 0.894 1.00 0.00 C ATOM 500 CZ TYR A 32 7.330 4.936 1.367 1.00 0.00 C ATOM 501 OH TYR A 32 7.654 5.982 2.207 1.00 0.00 O ATOM 0 H TYR A 32 5.749 0.411 -3.565 1.00 0.00 H new ATOM 0 HA TYR A 32 7.047 3.003 -2.781 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.232 1.584 -1.346 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.685 0.735 -0.857 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.740 2.240 -0.161 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.680 3.632 -0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 32 9.323 4.118 1.354 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.261 5.511 1.187 1.00 0.00 H new ATOM 0 HH TYR A 32 6.858 6.530 2.369 1.00 0.00 H new ATOM 511 N GLU A 33 8.881 1.267 -3.902 1.00 0.00 N ATOM 512 CA GLU A 33 10.218 0.627 -4.118 1.00 0.00 C ATOM 513 C GLU A 33 10.427 -0.557 -3.169 1.00 0.00 C ATOM 514 O GLU A 33 10.823 -0.389 -2.032 1.00 0.00 O ATOM 515 CB GLU A 33 11.316 1.665 -3.880 1.00 0.00 C ATOM 516 CG GLU A 33 11.066 2.882 -4.773 1.00 0.00 C ATOM 517 CD GLU A 33 11.987 4.028 -4.349 1.00 0.00 C ATOM 518 OE1 GLU A 33 11.911 4.430 -3.200 1.00 0.00 O ATOM 519 OE2 GLU A 33 12.752 4.487 -5.183 1.00 0.00 O ATOM 0 H GLU A 33 8.491 1.718 -4.729 1.00 0.00 H new ATOM 0 HA GLU A 33 10.261 0.256 -5.142 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.327 1.965 -2.832 1.00 0.00 H new ATOM 0 HB3 GLU A 33 12.293 1.234 -4.099 1.00 0.00 H new ATOM 0 HG2 GLU A 33 11.247 2.623 -5.816 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.024 3.193 -4.698 1.00 0.00 H new ATOM 526 N GLY A 34 10.181 -1.753 -3.629 1.00 0.00 N ATOM 527 CA GLY A 34 10.387 -2.942 -2.754 1.00 0.00 C ATOM 528 C GLY A 34 9.056 -3.399 -2.154 1.00 0.00 C ATOM 529 O GLY A 34 8.886 -4.550 -1.809 1.00 0.00 O ATOM 0 H GLY A 34 9.847 -1.958 -4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.831 -3.753 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.088 -2.697 -1.956 1.00 0.00 H new ATOM 533 N CYS A 35 8.105 -2.520 -2.029 1.00 0.00 N ATOM 534 CA CYS A 35 6.796 -2.938 -1.447 1.00 0.00 C ATOM 535 C CYS A 35 5.667 -2.195 -2.153 1.00 0.00 C ATOM 536 O CYS A 35 5.605 -0.983 -2.136 1.00 0.00 O ATOM 537 CB CYS A 35 6.753 -2.612 0.051 1.00 0.00 C ATOM 538 SG CYS A 35 8.372 -2.920 0.808 1.00 0.00 S ATOM 0 H CYS A 35 8.172 -1.539 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 35 6.677 -4.013 -1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.469 -1.570 0.195 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.993 -3.221 0.541 1.00 0.00 H new ATOM 543 N LEU A 36 4.773 -2.910 -2.775 1.00 0.00 N ATOM 544 CA LEU A 36 3.655 -2.233 -3.480 1.00 0.00 C ATOM 545 C LEU A 36 2.393 -2.291 -2.634 1.00 0.00 C ATOM 546 O LEU A 36 1.975 -3.355 -2.192 1.00 0.00 O ATOM 547 CB LEU A 36 3.374 -2.922 -4.809 1.00 0.00 C ATOM 548 CG LEU A 36 2.412 -2.055 -5.620 1.00 0.00 C ATOM 549 CD1 LEU A 36 3.215 -1.108 -6.508 1.00 0.00 C ATOM 550 CD2 LEU A 36 1.528 -2.950 -6.487 1.00 0.00 C ATOM 0 H LEU A 36 4.769 -3.929 -2.825 1.00 0.00 H new ATOM 0 HA LEU A 36 3.942 -1.196 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.302 -3.072 -5.360 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.941 -3.908 -4.639 1.00 0.00 H new ATOM 0 HG LEU A 36 1.783 -1.474 -4.946 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.533 -0.487 -7.089 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.844 -0.471 -5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.843 -1.688 -7.185 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.841 -2.332 -7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 36 2.153 -3.531 -7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.958 -3.626 -5.849 1.00 0.00 H new ATOM 562 N TRP A 37 1.771 -1.155 -2.440 1.00 0.00 N ATOM 563 CA TRP A 37 0.512 -1.103 -1.657 1.00 0.00 C ATOM 564 C TRP A 37 -0.659 -1.170 -2.639 1.00 0.00 C ATOM 565 O TRP A 37 -0.462 -1.222 -3.837 1.00 0.00 O ATOM 566 CB TRP A 37 0.442 0.201 -0.857 1.00 0.00 C ATOM 567 CG TRP A 37 1.698 0.403 -0.077 1.00 0.00 C ATOM 568 CD1 TRP A 37 2.929 0.584 -0.608 1.00 0.00 C ATOM 569 CD2 TRP A 37 1.863 0.465 1.370 1.00 0.00 C ATOM 570 NE1 TRP A 37 3.838 0.747 0.418 1.00 0.00 N ATOM 571 CE2 TRP A 37 3.230 0.684 1.656 1.00 0.00 C ATOM 572 CE3 TRP A 37 0.968 0.352 2.456 1.00 0.00 C ATOM 573 CZ2 TRP A 37 3.692 0.789 2.966 1.00 0.00 C ATOM 574 CZ3 TRP A 37 1.431 0.458 3.772 1.00 0.00 C ATOM 575 CH2 TRP A 37 2.791 0.676 4.028 1.00 0.00 C ATOM 0 H TRP A 37 2.091 -0.255 -2.797 1.00 0.00 H new ATOM 0 HA TRP A 37 0.472 -1.938 -0.957 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.288 1.042 -1.533 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.413 0.175 -0.181 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.162 0.599 -1.662 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.837 0.896 0.278 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.082 0.182 2.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.741 0.957 3.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.737 0.371 4.595 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.143 0.757 5.046 1.00 0.00 H new ATOM 586 N ASN A 38 -1.873 -1.174 -2.162 1.00 0.00 N ATOM 587 CA ASN A 38 -3.022 -1.252 -3.106 1.00 0.00 C ATOM 588 C ASN A 38 -4.179 -0.381 -2.610 1.00 0.00 C ATOM 589 O ASN A 38 -4.667 -0.538 -1.503 1.00 0.00 O ATOM 590 CB ASN A 38 -3.457 -2.730 -3.248 1.00 0.00 C ATOM 591 CG ASN A 38 -4.880 -2.955 -2.713 1.00 0.00 C ATOM 592 OD1 ASN A 38 -5.078 -3.704 -1.778 1.00 0.00 O ATOM 593 ND2 ASN A 38 -5.880 -2.327 -3.270 1.00 0.00 N ATOM 0 H ASN A 38 -2.117 -1.127 -1.173 1.00 0.00 H new ATOM 0 HA ASN A 38 -2.722 -0.875 -4.084 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.411 -3.024 -4.297 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.759 -3.369 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.828 -2.465 -2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.713 -1.698 -4.055 1.00 0.00 H new ATOM 600 N ALA A 39 -4.628 0.521 -3.442 1.00 0.00 N ATOM 601 CA ALA A 39 -5.759 1.401 -3.059 1.00 0.00 C ATOM 602 C ALA A 39 -7.059 0.819 -3.623 1.00 0.00 C ATOM 603 O ALA A 39 -7.076 0.202 -4.681 1.00 0.00 O ATOM 604 CB ALA A 39 -5.534 2.804 -3.625 1.00 0.00 C ATOM 0 H ALA A 39 -4.253 0.683 -4.377 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.825 1.462 -1.973 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.366 3.448 -3.342 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.606 3.213 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.469 2.752 -4.712 1.00 0.00 H new ATOM 610 N THR A 40 -8.142 1.015 -2.922 1.00 0.00 N ATOM 611 CA THR A 40 -9.453 0.483 -3.393 1.00 0.00 C ATOM 612 C THR A 40 -10.246 1.605 -4.065 1.00 0.00 C ATOM 613 O THR A 40 -10.777 1.442 -5.145 1.00 0.00 O ATOM 614 CB THR A 40 -10.254 -0.071 -2.204 1.00 0.00 C ATOM 615 OG1 THR A 40 -11.640 0.145 -2.432 1.00 0.00 O ATOM 616 CG2 THR A 40 -9.837 0.630 -0.904 1.00 0.00 C ATOM 0 H THR A 40 -8.176 1.523 -2.038 1.00 0.00 H new ATOM 0 HA THR A 40 -9.276 -0.320 -4.108 1.00 0.00 H new ATOM 0 HB THR A 40 -10.053 -1.138 -2.108 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.155 -0.208 -1.677 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.414 0.226 -0.072 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.775 0.462 -0.725 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.026 1.700 -0.991 1.00 0.00 H new ATOM 624 N GLY A 41 -10.330 2.743 -3.436 1.00 0.00 N ATOM 625 CA GLY A 41 -11.089 3.875 -4.040 1.00 0.00 C ATOM 626 C GLY A 41 -11.052 5.075 -3.095 1.00 0.00 C ATOM 627 O GLY A 41 -10.702 6.172 -3.481 1.00 0.00 O ATOM 0 H GLY A 41 -9.906 2.939 -2.529 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.656 4.144 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.121 3.577 -4.226 1.00 0.00 H new ATOM 631 N VAL A 42 -11.407 4.875 -1.855 1.00 0.00 N ATOM 632 CA VAL A 42 -11.390 6.001 -0.882 1.00 0.00 C ATOM 633 C VAL A 42 -9.946 6.455 -0.665 1.00 0.00 C ATOM 634 O VAL A 42 -9.261 5.977 0.218 1.00 0.00 O ATOM 635 CB VAL A 42 -11.982 5.530 0.446 1.00 0.00 C ATOM 636 CG1 VAL A 42 -11.964 6.683 1.451 1.00 0.00 C ATOM 637 CG2 VAL A 42 -13.424 5.069 0.225 1.00 0.00 C ATOM 0 H VAL A 42 -11.708 3.978 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 42 -11.980 6.832 -1.268 1.00 0.00 H new ATOM 0 HB VAL A 42 -11.390 4.701 0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.386 6.347 2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.937 7.013 1.608 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -12.556 7.512 1.064 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.848 4.733 1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.016 5.898 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -13.438 4.247 -0.491 1.00 0.00 H new ATOM 647 N VAL A 43 -9.474 7.367 -1.467 1.00 0.00 N ATOM 648 CA VAL A 43 -8.071 7.841 -1.305 1.00 0.00 C ATOM 649 C VAL A 43 -7.976 9.315 -1.700 1.00 0.00 C ATOM 650 O VAL A 43 -8.204 9.679 -2.837 1.00 0.00 O ATOM 651 CB VAL A 43 -7.152 7.014 -2.207 1.00 0.00 C ATOM 652 CG1 VAL A 43 -5.699 7.217 -1.776 1.00 0.00 C ATOM 653 CG2 VAL A 43 -7.516 5.532 -2.087 1.00 0.00 C ATOM 0 H VAL A 43 -9.997 7.804 -2.226 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.767 7.726 -0.264 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.274 7.335 -3.241 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.043 6.628 -2.418 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.438 8.272 -1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.578 6.896 -0.742 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.861 4.943 -2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -7.394 5.210 -1.053 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -8.552 5.386 -2.393 1.00 0.00 H new ATOM 663 N VAL A 44 -7.635 10.167 -0.772 1.00 0.00 N ATOM 664 CA VAL A 44 -7.518 11.616 -1.102 1.00 0.00 C ATOM 665 C VAL A 44 -6.560 11.780 -2.284 1.00 0.00 C ATOM 666 O VAL A 44 -5.362 11.629 -2.146 1.00 0.00 O ATOM 667 CB VAL A 44 -6.968 12.369 0.111 1.00 0.00 C ATOM 668 CG1 VAL A 44 -6.644 13.811 -0.285 1.00 0.00 C ATOM 669 CG2 VAL A 44 -8.015 12.369 1.228 1.00 0.00 C ATOM 0 H VAL A 44 -7.433 9.924 0.198 1.00 0.00 H new ATOM 0 HA VAL A 44 -8.497 12.018 -1.363 1.00 0.00 H new ATOM 0 HB VAL A 44 -6.061 11.878 0.462 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.252 14.347 0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -5.898 13.811 -1.080 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -7.550 14.304 -0.637 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -7.624 12.905 2.093 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -8.922 12.860 0.876 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -8.245 11.342 1.511 1.00 0.00 H new ATOM 679 N CYS A 45 -7.076 12.072 -3.448 1.00 0.00 N ATOM 680 CA CYS A 45 -6.188 12.227 -4.636 1.00 0.00 C ATOM 681 C CYS A 45 -6.102 13.696 -5.046 1.00 0.00 C ATOM 682 O CYS A 45 -7.061 14.438 -4.960 1.00 0.00 O ATOM 683 CB CYS A 45 -6.749 11.407 -5.798 1.00 0.00 C ATOM 684 SG CYS A 45 -5.941 9.787 -5.826 1.00 0.00 S ATOM 0 H CYS A 45 -8.071 12.209 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.189 11.873 -4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.827 11.288 -5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.581 11.927 -6.741 1.00 0.00 H new ATOM 689 N THR A 46 -4.954 14.114 -5.502 1.00 0.00 N ATOM 690 CA THR A 46 -4.784 15.529 -5.931 1.00 0.00 C ATOM 691 C THR A 46 -3.862 15.575 -7.153 1.00 0.00 C ATOM 692 O THR A 46 -3.021 14.712 -7.343 1.00 0.00 O ATOM 693 CB THR A 46 -4.167 16.339 -4.789 1.00 0.00 C ATOM 694 OG1 THR A 46 -3.992 17.688 -5.206 1.00 0.00 O ATOM 695 CG2 THR A 46 -2.813 15.738 -4.408 1.00 0.00 C ATOM 0 H THR A 46 -4.122 13.532 -5.596 1.00 0.00 H new ATOM 0 HA THR A 46 -5.754 15.955 -6.189 1.00 0.00 H new ATOM 0 HB THR A 46 -4.829 16.311 -3.924 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.598 18.208 -4.475 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.374 16.316 -3.594 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.951 14.706 -4.087 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.148 15.764 -5.271 1.00 0.00 H new ATOM 703 N GLY A 47 -4.017 16.572 -7.985 1.00 0.00 N ATOM 704 CA GLY A 47 -3.155 16.674 -9.197 1.00 0.00 C ATOM 705 C GLY A 47 -3.536 15.570 -10.180 1.00 0.00 C ATOM 706 O GLY A 47 -2.730 14.731 -10.528 1.00 0.00 O ATOM 0 H GLY A 47 -4.703 17.319 -7.877 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.278 17.651 -9.664 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.105 16.583 -8.919 1.00 0.00 H new ATOM 710 N ASP A 48 -4.766 15.551 -10.621 1.00 0.00 N ATOM 711 CA ASP A 48 -5.193 14.483 -11.562 1.00 0.00 C ATOM 712 C ASP A 48 -5.150 13.144 -10.830 1.00 0.00 C ATOM 713 O ASP A 48 -5.264 12.091 -11.424 1.00 0.00 O ATOM 714 CB ASP A 48 -4.236 14.434 -12.749 1.00 0.00 C ATOM 715 CG ASP A 48 -5.015 14.656 -14.046 1.00 0.00 C ATOM 716 OD1 ASP A 48 -5.241 15.806 -14.388 1.00 0.00 O ATOM 717 OD2 ASP A 48 -5.374 13.674 -14.674 1.00 0.00 O ATOM 0 H ASP A 48 -5.488 16.227 -10.370 1.00 0.00 H new ATOM 0 HA ASP A 48 -6.202 14.687 -11.920 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.466 15.198 -12.640 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.727 13.471 -12.779 1.00 0.00 H new ATOM 722 N GLU A 49 -4.979 13.184 -9.537 1.00 0.00 N ATOM 723 CA GLU A 49 -4.920 11.932 -8.745 1.00 0.00 C ATOM 724 C GLU A 49 -3.541 11.293 -8.890 1.00 0.00 C ATOM 725 O GLU A 49 -3.378 10.102 -8.713 1.00 0.00 O ATOM 726 CB GLU A 49 -6.000 10.961 -9.224 1.00 0.00 C ATOM 727 CG GLU A 49 -7.299 11.729 -9.475 1.00 0.00 C ATOM 728 CD GLU A 49 -8.483 10.764 -9.409 1.00 0.00 C ATOM 729 OE1 GLU A 49 -8.260 9.572 -9.546 1.00 0.00 O ATOM 730 OE2 GLU A 49 -9.593 11.233 -9.222 1.00 0.00 O ATOM 0 H GLU A 49 -4.877 14.041 -8.994 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.095 12.165 -7.695 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.677 10.463 -10.138 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.163 10.184 -8.477 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.417 12.518 -8.732 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.265 12.213 -10.451 1.00 0.00 H new ATOM 737 N THR A 50 -2.541 12.075 -9.185 1.00 0.00 N ATOM 738 CA THR A 50 -1.176 11.502 -9.308 1.00 0.00 C ATOM 739 C THR A 50 -0.652 11.236 -7.899 1.00 0.00 C ATOM 740 O THR A 50 0.073 10.293 -7.663 1.00 0.00 O ATOM 741 CB THR A 50 -0.256 12.481 -10.047 1.00 0.00 C ATOM 742 OG1 THR A 50 0.906 11.792 -10.487 1.00 0.00 O ATOM 743 CG2 THR A 50 0.152 13.624 -9.115 1.00 0.00 C ATOM 0 H THR A 50 -2.610 13.080 -9.345 1.00 0.00 H new ATOM 0 HA THR A 50 -1.203 10.574 -9.880 1.00 0.00 H new ATOM 0 HB THR A 50 -0.788 12.894 -10.904 1.00 0.00 H new ATOM 0 HG1 THR A 50 1.496 12.415 -10.961 1.00 0.00 H new ATOM 0 HG21 THR A 50 0.805 14.314 -9.649 1.00 0.00 H new ATOM 0 HG22 THR A 50 -0.739 14.155 -8.779 1.00 0.00 H new ATOM 0 HG23 THR A 50 0.680 13.219 -8.252 1.00 0.00 H new ATOM 751 N GLN A 51 -1.051 12.044 -6.952 1.00 0.00 N ATOM 752 CA GLN A 51 -0.616 11.819 -5.547 1.00 0.00 C ATOM 753 C GLN A 51 -1.848 11.414 -4.747 1.00 0.00 C ATOM 754 O GLN A 51 -2.917 11.958 -4.938 1.00 0.00 O ATOM 755 CB GLN A 51 -0.033 13.102 -4.953 1.00 0.00 C ATOM 756 CG GLN A 51 1.047 13.660 -5.882 1.00 0.00 C ATOM 757 CD GLN A 51 0.866 15.173 -6.023 1.00 0.00 C ATOM 758 OE1 GLN A 51 -0.219 15.687 -5.838 1.00 0.00 O ATOM 759 NE2 GLN A 51 1.891 15.913 -6.345 1.00 0.00 N ATOM 0 H GLN A 51 -1.660 12.850 -7.094 1.00 0.00 H new ATOM 0 HA GLN A 51 0.152 11.046 -5.514 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.823 13.840 -4.814 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.390 12.898 -3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.036 13.437 -5.482 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.983 13.183 -6.860 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.802 15.482 -6.500 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.781 16.922 -6.441 1.00 0.00 H new ATOM 768 N CYS A 52 -1.736 10.466 -3.866 1.00 0.00 N ATOM 769 CA CYS A 52 -2.948 10.067 -3.102 1.00 0.00 C ATOM 770 C CYS A 52 -2.575 9.492 -1.736 1.00 0.00 C ATOM 771 O CYS A 52 -1.463 9.053 -1.507 1.00 0.00 O ATOM 772 CB CYS A 52 -3.726 9.020 -3.903 1.00 0.00 C ATOM 773 SG CYS A 52 -5.490 9.428 -3.887 1.00 0.00 S ATOM 0 H CYS A 52 -0.880 9.959 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.564 10.952 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.360 8.987 -4.929 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.568 8.030 -3.476 1.00 0.00 H new ATOM 778 N TYR A 53 -3.516 9.489 -0.828 1.00 0.00 N ATOM 779 CA TYR A 53 -3.257 8.942 0.532 1.00 0.00 C ATOM 780 C TYR A 53 -4.535 8.259 1.044 1.00 0.00 C ATOM 781 O TYR A 53 -5.623 8.511 0.564 1.00 0.00 O ATOM 782 CB TYR A 53 -2.825 10.090 1.471 1.00 0.00 C ATOM 783 CG TYR A 53 -3.495 9.971 2.830 1.00 0.00 C ATOM 784 CD1 TYR A 53 -2.994 9.076 3.785 1.00 0.00 C ATOM 785 CD2 TYR A 53 -4.619 10.751 3.126 1.00 0.00 C ATOM 786 CE1 TYR A 53 -3.617 8.963 5.034 1.00 0.00 C ATOM 787 CE2 TYR A 53 -5.244 10.636 4.374 1.00 0.00 C ATOM 788 CZ TYR A 53 -4.741 9.742 5.328 1.00 0.00 C ATOM 789 OH TYR A 53 -5.357 9.629 6.559 1.00 0.00 O ATOM 0 H TYR A 53 -4.460 9.846 -0.974 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.454 8.205 0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -1.742 10.075 1.594 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.081 11.048 1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.127 8.473 3.558 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.005 11.442 2.391 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -3.230 8.274 5.770 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -6.113 11.236 4.601 1.00 0.00 H new ATOM 0 HH TYR A 53 -6.122 10.241 6.600 1.00 0.00 H new ATOM 799 N GLY A 54 -4.405 7.399 2.015 1.00 0.00 N ATOM 800 CA GLY A 54 -5.603 6.699 2.559 1.00 0.00 C ATOM 801 C GLY A 54 -5.218 5.271 2.942 1.00 0.00 C ATOM 802 O GLY A 54 -4.300 5.050 3.706 1.00 0.00 O ATOM 0 H GLY A 54 -3.520 7.150 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.986 7.231 3.430 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.401 6.687 1.816 1.00 0.00 H new ATOM 806 N THR A 55 -5.904 4.296 2.412 1.00 0.00 N ATOM 807 CA THR A 55 -5.562 2.887 2.748 1.00 0.00 C ATOM 808 C THR A 55 -5.008 2.187 1.511 1.00 0.00 C ATOM 809 O THR A 55 -5.674 2.036 0.507 1.00 0.00 O ATOM 810 CB THR A 55 -6.809 2.133 3.217 1.00 0.00 C ATOM 811 OG1 THR A 55 -7.914 2.498 2.402 1.00 0.00 O ATOM 812 CG2 THR A 55 -7.107 2.488 4.670 1.00 0.00 C ATOM 0 H THR A 55 -6.683 4.414 1.764 1.00 0.00 H new ATOM 0 HA THR A 55 -4.819 2.892 3.545 1.00 0.00 H new ATOM 0 HB THR A 55 -6.636 1.060 3.138 1.00 0.00 H new ATOM 0 HG1 THR A 55 -7.668 2.406 1.458 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.995 1.950 5.001 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.259 2.207 5.294 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.280 3.561 4.754 1.00 0.00 H new ATOM 820 N TRP A 56 -3.797 1.739 1.602 1.00 0.00 N ATOM 821 CA TRP A 56 -3.166 1.015 0.472 1.00 0.00 C ATOM 822 C TRP A 56 -2.736 -0.384 0.936 1.00 0.00 C ATOM 823 O TRP A 56 -1.584 -0.615 1.213 1.00 0.00 O ATOM 824 CB TRP A 56 -1.925 1.768 0.075 1.00 0.00 C ATOM 825 CG TRP A 56 -2.243 3.203 -0.120 1.00 0.00 C ATOM 826 CD1 TRP A 56 -2.455 4.100 0.867 1.00 0.00 C ATOM 827 CD2 TRP A 56 -2.383 3.918 -1.370 1.00 0.00 C ATOM 828 NE1 TRP A 56 -2.717 5.329 0.297 1.00 0.00 N ATOM 829 CE2 TRP A 56 -2.682 5.268 -1.088 1.00 0.00 C ATOM 830 CE3 TRP A 56 -2.275 3.521 -2.713 1.00 0.00 C ATOM 831 CZ2 TRP A 56 -2.869 6.198 -2.110 1.00 0.00 C ATOM 832 CZ3 TRP A 56 -2.464 4.449 -3.744 1.00 0.00 C ATOM 833 CH2 TRP A 56 -2.760 5.787 -3.446 1.00 0.00 C ATOM 0 H TRP A 56 -3.205 1.845 2.426 1.00 0.00 H new ATOM 0 HA TRP A 56 -3.869 0.935 -0.357 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.161 1.658 0.845 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.514 1.350 -0.844 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -2.425 3.890 1.926 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -2.912 6.177 0.829 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -2.045 2.493 -2.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -3.096 7.227 -1.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -2.381 4.133 -4.773 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -2.904 6.500 -4.245 1.00 0.00 H new ATOM 844 N VAL A 57 -3.624 -1.312 1.068 1.00 0.00 N ATOM 845 CA VAL A 57 -3.180 -2.652 1.560 1.00 0.00 C ATOM 846 C VAL A 57 -1.952 -3.119 0.758 1.00 0.00 C ATOM 847 O VAL A 57 -1.951 -3.059 -0.455 1.00 0.00 O ATOM 848 CB VAL A 57 -4.320 -3.660 1.399 1.00 0.00 C ATOM 849 CG1 VAL A 57 -3.790 -5.074 1.647 1.00 0.00 C ATOM 850 CG2 VAL A 57 -5.423 -3.345 2.412 1.00 0.00 C ATOM 0 H VAL A 57 -4.619 -1.217 0.865 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.911 -2.579 2.614 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.723 -3.595 0.388 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.602 -5.792 1.532 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -3.002 -5.299 0.928 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.388 -5.140 2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.236 -4.062 2.299 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -5.019 -3.411 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.801 -2.338 2.237 1.00 0.00 H new ATOM 860 N PRO A 58 -0.937 -3.580 1.461 1.00 0.00 N ATOM 861 CA PRO A 58 0.303 -4.066 0.839 1.00 0.00 C ATOM 862 C PRO A 58 0.052 -5.430 0.207 1.00 0.00 C ATOM 863 O PRO A 58 -0.350 -6.374 0.860 1.00 0.00 O ATOM 864 CB PRO A 58 1.310 -4.114 2.001 1.00 0.00 C ATOM 865 CG PRO A 58 0.477 -4.160 3.302 1.00 0.00 C ATOM 866 CD PRO A 58 -0.944 -3.676 2.933 1.00 0.00 C ATOM 0 HA PRO A 58 0.677 -3.436 0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 58 1.953 -4.990 1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 58 1.960 -3.239 1.987 1.00 0.00 H new ATOM 0 HG2 PRO A 58 0.449 -5.171 3.709 1.00 0.00 H new ATOM 0 HG3 PRO A 58 0.918 -3.521 4.067 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.703 -4.376 3.280 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.166 -2.712 3.392 1.00 0.00 H new ATOM 874 N ILE A 59 0.254 -5.523 -1.077 1.00 0.00 N ATOM 875 CA ILE A 59 0.000 -6.802 -1.788 1.00 0.00 C ATOM 876 C ILE A 59 1.312 -7.497 -2.120 1.00 0.00 C ATOM 877 O ILE A 59 1.384 -8.711 -2.122 1.00 0.00 O ATOM 878 CB ILE A 59 -0.757 -6.531 -3.093 1.00 0.00 C ATOM 879 CG1 ILE A 59 -0.095 -5.359 -3.841 1.00 0.00 C ATOM 880 CG2 ILE A 59 -2.222 -6.208 -2.783 1.00 0.00 C ATOM 881 CD1 ILE A 59 -0.653 -4.017 -3.348 1.00 0.00 C ATOM 0 H ILE A 59 0.587 -4.761 -1.667 1.00 0.00 H new ATOM 0 HA ILE A 59 -0.595 -7.443 -1.137 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.721 -7.417 -3.726 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.984 -5.388 -3.690 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -0.269 -5.460 -4.912 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.757 -6.016 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -2.680 -7.053 -2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -2.273 -5.325 -2.146 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.172 -3.202 -3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.728 -3.984 -3.523 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.455 -3.911 -2.281 1.00 0.00 H new ATOM 893 N GLY A 60 2.354 -6.769 -2.420 1.00 0.00 N ATOM 894 CA GLY A 60 3.617 -7.481 -2.761 1.00 0.00 C ATOM 895 C GLY A 60 4.828 -6.563 -2.649 1.00 0.00 C ATOM 896 O GLY A 60 4.914 -5.718 -1.781 1.00 0.00 O ATOM 0 H GLY A 60 2.388 -5.750 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.745 -8.335 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.551 -7.874 -3.775 1.00 0.00 H new ATOM 900 N LEU A 61 5.779 -6.758 -3.519 1.00 0.00 N ATOM 901 CA LEU A 61 7.020 -5.942 -3.485 1.00 0.00 C ATOM 902 C LEU A 61 6.935 -4.805 -4.505 1.00 0.00 C ATOM 903 O LEU A 61 7.395 -3.707 -4.258 1.00 0.00 O ATOM 904 CB LEU A 61 8.200 -6.842 -3.835 1.00 0.00 C ATOM 905 CG LEU A 61 8.087 -8.154 -3.056 1.00 0.00 C ATOM 906 CD1 LEU A 61 9.272 -9.058 -3.402 1.00 0.00 C ATOM 907 CD2 LEU A 61 8.095 -7.857 -1.555 1.00 0.00 C ATOM 0 H LEU A 61 5.747 -7.457 -4.261 1.00 0.00 H new ATOM 0 HA LEU A 61 7.147 -5.513 -2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.213 -7.042 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.138 -6.342 -3.592 1.00 0.00 H new ATOM 0 HG LEU A 61 7.157 -8.656 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.191 -9.992 -2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.268 -9.270 -4.471 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.202 -8.557 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.015 -8.791 -0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.025 -7.355 -1.288 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.251 -7.213 -1.307 1.00 0.00 H new ATOM 919 N ALA A 62 6.364 -5.052 -5.653 1.00 0.00 N ATOM 920 CA ALA A 62 6.276 -3.974 -6.677 1.00 0.00 C ATOM 921 C ALA A 62 5.413 -4.434 -7.864 1.00 0.00 C ATOM 922 O ALA A 62 5.812 -5.259 -8.662 1.00 0.00 O ATOM 923 CB ALA A 62 7.686 -3.617 -7.149 1.00 0.00 C ATOM 0 H ALA A 62 5.958 -5.947 -5.924 1.00 0.00 H new ATOM 0 HA ALA A 62 5.807 -3.093 -6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.630 -2.828 -7.899 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.277 -3.270 -6.301 1.00 0.00 H new ATOM 0 HB3 ALA A 62 8.158 -4.498 -7.584 1.00 0.00 H new ATOM 929 N ILE A 63 4.231 -3.888 -7.974 1.00 0.00 N ATOM 930 CA ILE A 63 3.296 -4.245 -9.090 1.00 0.00 C ATOM 931 C ILE A 63 3.145 -5.760 -9.260 1.00 0.00 C ATOM 932 O ILE A 63 3.452 -6.289 -10.310 1.00 0.00 O ATOM 933 CB ILE A 63 3.798 -3.669 -10.405 1.00 0.00 C ATOM 934 CG1 ILE A 63 4.004 -2.147 -10.248 1.00 0.00 C ATOM 935 CG2 ILE A 63 2.750 -3.986 -11.478 1.00 0.00 C ATOM 936 CD1 ILE A 63 3.592 -1.395 -11.523 1.00 0.00 C ATOM 0 H ILE A 63 3.863 -3.193 -7.324 1.00 0.00 H new ATOM 0 HA ILE A 63 2.326 -3.823 -8.828 1.00 0.00 H new ATOM 0 HB ILE A 63 4.755 -4.104 -10.695 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.419 -1.784 -9.403 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.050 -1.940 -10.023 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.079 -3.586 -12.437 1.00 0.00 H new ATOM 0 HG22 ILE A 63 2.627 -5.066 -11.558 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.798 -3.532 -11.203 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.749 -0.326 -11.381 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.196 -1.742 -12.361 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.539 -1.583 -11.732 1.00 0.00 H new ATOM 948 N PRO A 64 2.646 -6.411 -8.249 1.00 0.00 N ATOM 949 CA PRO A 64 2.407 -7.856 -8.294 1.00 0.00 C ATOM 950 C PRO A 64 1.037 -8.153 -8.917 1.00 0.00 C ATOM 951 O PRO A 64 0.929 -8.410 -10.098 1.00 0.00 O ATOM 952 CB PRO A 64 2.432 -8.261 -6.822 1.00 0.00 C ATOM 953 CG PRO A 64 2.110 -6.982 -6.008 1.00 0.00 C ATOM 954 CD PRO A 64 2.302 -5.787 -6.960 1.00 0.00 C ATOM 0 HA PRO A 64 3.138 -8.396 -8.897 1.00 0.00 H new ATOM 0 HB2 PRO A 64 1.699 -9.043 -6.622 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.408 -8.661 -6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 64 1.089 -7.013 -5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 64 2.769 -6.898 -5.144 1.00 0.00 H new ATOM 0 HD2 PRO A 64 1.395 -5.187 -7.036 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.094 -5.124 -6.613 1.00 0.00 H new ATOM 962 N GLU A 65 0.000 -8.107 -8.118 1.00 0.00 N ATOM 963 CA GLU A 65 -1.391 -8.378 -8.616 1.00 0.00 C ATOM 964 C GLU A 65 -2.239 -8.923 -7.465 1.00 0.00 C ATOM 965 O GLU A 65 -2.842 -9.970 -7.574 1.00 0.00 O ATOM 966 CB GLU A 65 -1.377 -9.411 -9.744 1.00 0.00 C ATOM 967 CG GLU A 65 -0.521 -10.610 -9.331 1.00 0.00 C ATOM 968 CD GLU A 65 0.211 -11.160 -10.557 1.00 0.00 C ATOM 969 OE1 GLU A 65 1.210 -10.573 -10.939 1.00 0.00 O ATOM 970 OE2 GLU A 65 -0.243 -12.157 -11.093 1.00 0.00 O ATOM 0 H GLU A 65 0.057 -7.889 -7.123 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.808 -7.445 -8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -2.393 -9.736 -9.966 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.979 -8.964 -10.655 1.00 0.00 H new ATOM 0 HG2 GLU A 65 0.198 -10.312 -8.568 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.149 -11.385 -8.891 1.00 0.00 H new